@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