@MOLECULE ZINC03873936 68 72 0 0 0 SMALL USER_CHARGES 1-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-isopropyl-piperazine @ATOM 1 C1 6.1690 0.6138 -0.7308 C.3 1 <0> -0.1853 2 C2 4.8123 0.0880 -0.2578 C.3 1 <0> 0.0286 3 C3 4.5306 0.6021 1.1554 C.3 1 <0> -0.1814 4 C4 2.4581 -0.0236 -0.8148 C.3 1 <0> 0.0002 5 C5 1.4073 0.4270 -1.8323 C.3 1 <0> 0.0213 6 N1 1.3389 1.8949 -1.8445 N.pl3 1 <0> -0.4817 7 C6 2.6411 2.4770 -2.1985 C.3 1 <0> 0.0259 8 C7 3.6918 2.0264 -1.1810 C.3 1 <0> -0.0060 9 C8 0.3367 2.3431 -2.7123 C.ar 1 <0> 0.0456 10 C9 -0.4276 1.4271 -3.4228 C.ar 1 <0> -0.1188 11 C10 -1.4210 1.8700 -4.2740 C.ar 1 <0> -0.1856 12 C11 -1.6467 3.2298 -4.4289 C.ar 1 <0> 0.1328 13 C12 -0.8795 4.1456 -3.7242 C.ar 1 <0> -0.1229 14 C13 0.1098 3.7042 -2.8676 C.ar 1 <0> -0.0843 15 O1 -2.6210 3.6653 -5.2719 O.3 1 <0> -0.2970 16 C14 -3.3725 2.6672 -5.9655 C.3 1 <0> 0.0663 17 C15 -4.4141 3.3428 -6.8598 C.3 1 <0> 0.0483 18 H1 -3.9348 4.0365 -7.5506 H 1 <0> 0.1033 19 C16 -5.2445 2.2849 -7.6285 C.3 1 <0> 0.0205 20 O2 -6.4825 2.9975 -7.8647 O.3 1 <0> -0.3386 21 C17 -6.6787 3.7946 -6.6846 C.3 1 <0> 0.2977 22 O3 -5.4066 4.0209 -6.0634 O.3 1 <0> -0.3284 23 C18 -7.6012 3.0559 -5.7129 C.3 1 <0> 0.1129 24 N2 -7.8493 3.8975 -4.5397 N.pl3 1 <0> -0.3737 25 C19 -9.0447 4.3016 -4.0764 C.2 1 <0> 0.2569 26 N3 -8.8409 5.0357 -3.0128 N.2 1 <0> -0.5378 27 C20 -7.5341 5.1225 -2.7672 C.2 1 <0> 0.1931 28 N4 -6.8858 4.4374 -3.6721 N.2 1 <0> -0.2916 29 C21 -7.2995 5.1147 -7.0627 C.ar 1 <0> -0.0995 30 C22 -6.7207 6.2969 -6.6401 C.ar 1 <0> -0.0539 31 C23 -7.2892 7.5078 -6.9868 C.ar 1 <0> -0.1085 32 C24 -8.4383 7.5377 -7.7573 C.ar 1 <0> -0.0102 33 C25 -9.0178 6.3553 -8.1805 C.ar 1 <0> -0.1064 34 C26 -8.4452 5.1434 -7.8375 C.ar 1 <0> -0.0042 35 Cl1 -9.1681 3.6590 -8.3737 Cl 1 <0> -0.0395 36 Cl2 -9.1526 9.0590 -8.1923 Cl 1 <0> -0.0457 37 H2 6.1543 1.7037 -0.7369 H 1 <0> 0.0815 38 H3 6.9497 0.2647 -0.0549 H 1 <0> 0.1067 39 H4 6.3697 0.2476 -1.7377 H 1 <0> 0.0803 40 H5 4.8270 -1.0018 -0.2518 H 1 <0> 0.1362 41 H6 4.5159 1.6920 1.1493 H 1 <0> 0.0816 42 H7 3.5640 0.2276 1.4924 H 1 <0> 0.0809 43 H8 5.3112 0.2531 1.8313 H 1 <0> 0.1051 44 H9 2.1680 0.3126 0.1807 H 1 <0> 0.1410 45 H10 2.5311 -1.1111 -0.8248 H 1 <0> 0.1363 46 H11 0.4349 0.0200 -1.5553 H 1 <0> 0.1279 47 H12 1.6834 0.0676 -2.8236 H 1 <0> 0.0689 48 H13 2.9311 2.1408 -3.1940 H 1 <0> 0.0672 49 H14 2.5681 3.5645 -2.1885 H 1 <0> 0.1269 50 H15 3.4158 2.3859 -0.1897 H 1 <0> 0.1419 51 H16 4.6644 2.4334 -1.4576 H 1 <0> 0.1378 52 H17 -0.2486 0.3684 -3.3063 H 1 <0> 0.1285 53 H18 -2.0190 1.1576 -4.8228 H 1 <0> 0.1320 54 H19 -1.0562 5.2042 -3.8451 H 1 <0> 0.1405 55 H20 0.7066 4.4174 -2.3184 H 1 <0> 0.1349 56 H21 -2.7005 2.0677 -6.5795 H 1 <0> 0.0819 57 H22 -3.8758 2.0242 -5.2435 H 1 <0> 0.0753 58 H23 -4.7622 2.0182 -8.5689 H 1 <0> 0.1241 59 H24 -5.4144 1.4005 -7.0143 H 1 <0> 0.0843 60 H25 -8.5468 2.8338 -6.2073 H 1 <0> 0.1234 61 H26 -7.1280 2.1254 -5.3990 H 1 <0> 0.0993 62 H27 -10.0058 4.0626 -4.5073 H 1 <0> 0.2146 63 H28 -7.0839 5.6669 -1.9503 H 1 <0> 0.2146 64 H29 -5.8242 6.2740 -6.0384 H 1 <0> 0.1506 65 H30 -6.8364 8.4311 -6.6566 H 1 <0> 0.1443 66 H31 -9.9148 6.3782 -8.7816 H 1 <0> 0.1504 67 N5 3.7662 0.5503 -1.1948 N.4 1 <0> -0.3955 68 H32 4.0055 0.2371 -2.1429 H 1 <0> 0.4243 @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 67 1 8 3 41 1 9 3 42 1 10 3 43 1 11 4 5 1 12 4 44 1 13 4 45 1 14 4 67 1 15 5 6 1 16 5 46 1 17 5 47 1 18 6 7 1 19 6 9 1 20 7 8 1 21 7 48 1 22 7 49 1 23 8 50 1 24 8 51 1 25 8 67 1 26 9 14 ar 27 9 10 ar 28 10 11 ar 29 10 52 1 30 11 12 ar 31 11 53 1 32 12 13 ar 33 12 15 1 34 13 14 ar 35 13 54 1 36 14 55 1 37 15 16 1 38 16 17 1 39 16 56 1 40 16 57 1 41 17 18 1 42 17 22 1 43 17 19 1 44 19 20 1 45 19 58 1 46 19 59 1 47 20 21 1 48 21 22 1 49 21 23 1 50 21 29 1 51 23 24 1 52 23 60 1 53 23 61 1 54 24 28 1 55 24 25 1 56 25 26 2 57 25 62 1 58 26 27 1 59 27 28 2 60 27 63 1 61 29 34 ar 62 29 30 ar 63 30 31 ar 64 30 64 1 65 31 32 ar 66 31 65 1 67 32 33 ar 68 32 36 1 69 33 34 ar 70 33 66 1 71 34 35 1 72 67 68 1 @MOLECULE ZINC19632834 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2982 1.3156 3.0250 C.3 1 <0> 0.0242 2 N1 0.7658 0.3538 2.0179 N.3 1 <0> -0.5432 3 C2 2.2222 0.4381 1.8458 C.3 1 <0> 0.0378 4 C3 2.6459 -0.4446 0.6670 C.3 1 <0> 0.1319 5 N2 2.1232 -1.8015 0.8879 N.am 1 <0> -0.5885 6 C4 0.6946 -1.9543 1.2026 C.3 1 <0> 0.1136 7 C5 0.3478 -1.0121 2.3603 C.3 1 <0> 0.0390 8 C6 2.9318 -2.8765 0.8037 C.2 1 <0> 0.6588 9 O1 4.1096 -2.7319 0.5423 O.2 1 <0> -0.5491 10 O2 2.4345 -4.1107 1.0092 O.3 1 <0> -0.3576 11 C7 3.3203 -5.2112 0.7942 C.3 1 <0> 0.3867 12 H1 4.1109 -4.9250 0.1005 H 1 <0> 0.1446 13 C8 3.9181 -5.6588 2.1048 C.ar 1 <0> 0.0715 14 C9 3.5232 -6.9853 2.2866 C.ar 1 <0> 0.0346 15 N3 3.9139 -7.6405 3.3767 N.ar 1 <0> -0.3763 16 C10 4.6675 -7.0351 4.2726 C.ar 1 <0> 0.0720 17 C11 5.0556 -5.7165 4.0851 C.ar 1 <0> 0.0889 18 N4 4.6710 -5.0594 3.0034 N.ar 1 <0> -0.3950 19 C12 2.6949 -7.3847 1.1292 C.2 1 <0> 0.5783 20 O3 2.1928 -8.4811 0.9792 O.2 1 <0> -0.4159 21 N5 2.5772 -6.3602 0.2650 N.am 1 <0> -0.5373 22 C13 1.8672 -6.3853 -0.9338 C.ar 1 <0> 0.3865 23 C14 1.9775 -5.3210 -1.8219 C.ar 1 <0> -0.1789 24 C15 1.2673 -5.3582 -3.0086 C.ar 1 <0> -0.0300 25 C16 0.4673 -6.4641 -3.2677 C.ar 1 <0> -0.1131 26 C17 0.4052 -7.4860 -2.3395 C.ar 1 <0> 0.1580 27 N6 1.0985 -7.4244 -1.2187 N.ar 1 <0> -0.4713 28 Cl1 -0.4451 -6.5610 -4.7415 Cl 1 <0> -0.0434 29 H2 0.7163 1.0556 3.9974 H 1 <0> 0.0275 30 H3 0.6213 2.3188 2.7470 H 1 <0> 0.0729 31 H4 -0.7902 1.2860 3.0779 H 1 <0> 0.0725 32 H5 2.5058 1.4715 1.6467 H 1 <0> 0.0957 33 H6 2.7163 0.0935 2.7542 H 1 <0> 0.0423 34 H7 2.2362 -0.0406 -0.2587 H 1 <0> 0.0863 35 H8 3.7337 -0.4767 0.6060 H 1 <0> 0.1042 36 H9 0.0974 -1.6954 0.3283 H 1 <0> 0.0853 37 H10 0.4923 -2.9845 1.4957 H 1 <0> 0.0941 38 H11 0.8680 -1.3365 3.2616 H 1 <0> 0.0407 39 H12 -0.7281 -1.0304 2.5343 H 1 <0> 0.0929 40 H13 4.9841 -7.5680 5.1571 H 1 <0> 0.1924 41 H14 5.6728 -5.2258 4.8231 H 1 <0> 0.1923 42 H15 2.6088 -4.4765 -1.5882 H 1 <0> 0.1413 43 H16 1.3331 -4.5459 -3.7173 H 1 <0> 0.1559 44 H17 -0.2155 -8.3477 -2.5359 H 1 <0> 0.1770 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 7 1 6 2 3 1 7 3 4 1 8 3 32 1 9 3 33 1 10 4 5 1 11 4 34 1 12 4 35 1 13 5 6 1 14 5 8 am 15 6 7 1 16 6 36 1 17 6 37 1 18 7 38 1 19 7 39 1 20 8 9 2 21 8 10 1 22 10 11 1 23 11 12 1 24 11 21 1 25 11 13 1 26 13 18 ar 27 13 14 ar 28 14 15 ar 29 14 19 1 30 15 16 ar 31 16 17 ar 32 16 40 1 33 17 18 ar 34 17 41 1 35 19 20 2 36 19 21 am 37 21 22 1 38 22 27 ar 39 22 23 ar 40 23 24 ar 41 23 42 1 42 24 25 ar 43 24 43 1 44 25 26 ar 45 25 28 1 46 26 27 ar 47 26 44 1 @MOLECULE ZINC03647770 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3759 0.0096 C.ar 1 <0> -0.2041 2 C2 1.1783 2.0936 0.0021 C.ar 1 <0> 0.3570 3 C3 2.3808 1.4000 -0.0226 C.ar 1 <0> -0.7418 4 C4 2.3964 0.0207 -0.0201 C.ar 1 <0> 0.1328 5 C5 1.2072 -0.6851 -0.0088 C.ar 1 <0> -0.7362 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1335 7 Cl1 -1.4913 -0.8891 0.0060 Cl 1 <0> -0.0196 8 S1 1.2260 -2.4470 -0.0082 S.o2 1 <0> 2.7020 9 O1 0.3250 -2.8631 -1.0253 O.2 1 <0> -0.9441 10 O2 2.5919 -2.8386 0.0064 O.2 1 <0> -0.9554 11 N1 0.5759 -2.9431 1.4318 N.pl3 1 <0> -1.2439 12 S2 3.9028 2.2971 -0.0763 S.o2 1 <0> 2.6892 13 O3 4.6790 1.8647 1.0327 O.2 1 <0> -0.9441 14 O4 4.3741 2.2353 -1.4155 O.2 1 <0> -0.9376 15 N2 3.4725 3.8817 0.2181 N.pl3 1 <0> -1.1162 16 C7 2.2211 4.3393 -0.4192 C.3 1 <0> 0.3706 17 H1 2.0212 5.3718 -0.1326 H 1 <0> 0.1326 18 N3 1.1259 3.4846 0.0324 N.pl3 1 <0> -0.7352 19 C8 2.3558 4.2457 -1.9404 C.3 1 <0> -0.1581 20 C9 1.1079 4.8359 -2.6001 C.3 1 <0> -0.0855 21 C10 -0.1154 3.9413 -2.3120 C.3 1 <0> -0.1234 22 C11 -0.9384 3.9893 -3.6233 C.3 1 <0> -0.1276 23 C12 0.1593 3.9837 -4.7161 C.3 1 <0> -0.1271 24 C13 1.2825 4.8629 -4.1287 C.3 1 <0> -0.1219 25 H2 -0.9601 1.9014 0.0260 H 1 <0> 0.1543 26 H3 3.3379 -0.5083 -0.0273 H 1 <0> 0.1635 27 H4 0.0997 -3.7866 1.4840 H 1 <0> 0.4244 28 H5 0.6713 -2.3902 2.2231 H 1 <0> 0.4180 29 H6 4.0109 4.4666 0.7739 H 1 <0> 0.4320 30 H7 0.3211 3.9077 0.3703 H 1 <0> 0.4193 31 H8 3.2352 4.8035 -2.2622 H 1 <0> 0.0987 32 H9 2.4614 3.2009 -2.2322 H 1 <0> 0.0848 33 H10 0.9300 5.8444 -2.2268 H 1 <0> 0.0777 34 H11 0.2007 2.9205 -2.0972 H 1 <0> 0.0693 35 H12 -0.6959 4.3445 -1.4823 H 1 <0> 0.0625 36 H13 -1.5760 3.1097 -3.7116 H 1 <0> 0.0659 37 H14 -1.5300 4.9033 -3.6748 H 1 <0> 0.0667 38 H15 0.5197 2.9697 -4.8895 H 1 <0> 0.0657 39 H16 -0.2209 4.4178 -5.6408 H 1 <0> 0.0657 40 H17 1.1885 5.8843 -4.4972 H 1 <0> 0.0666 41 H18 2.2563 4.4555 -4.4005 H 1 <0> 0.0691 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 18 1 5 2 3 ar 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 8 9 2 14 8 10 2 15 8 11 1 16 11 27 1 17 11 28 1 18 12 13 2 19 12 14 2 20 12 15 1 21 15 16 1 22 15 29 1 23 16 17 1 24 16 18 1 25 16 19 1 26 18 30 1 27 19 20 1 28 19 31 1 29 19 32 1 30 20 24 1 31 20 21 1 32 20 33 1 33 21 22 1 34 21 34 1 35 21 35 1 36 22 23 1 37 22 36 1 38 22 37 1 39 23 24 1 40 23 38 1 41 23 39 1 42 24 40 1 43 24 41 1 @MOLECULE ZINC03815424 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1376 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0447 3 C3 -1.4064 -0.5323 0.1772 C.3 1 <0> -0.1007 4 C4 -1.9756 0.0797 1.4714 C.3 1 <0> -0.1134 5 C5 -1.0851 -0.2532 2.6598 C.3 1 <0> -0.0380 6 H1 -1.0806 -1.3360 2.7843 H 1 <0> 0.0740 7 C6 -1.6005 0.3571 3.9311 C.ar 1 <0> -0.1057 8 C7 -2.9742 0.4710 4.0964 C.ar 1 <0> -0.0793 9 C8 -3.5002 1.0150 5.2487 C.ar 1 <0> -0.2086 10 C9 -2.6480 1.4512 6.2530 C.ar 1 <0> 0.1252 11 C10 -1.2787 1.3413 6.0863 C.ar 1 <0> -0.1563 12 C11 -0.7495 0.7994 4.9225 C.ar 1 <0> -0.0339 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> -0.0743 16 H2 0.3879 1.2814 2.2748 H 1 <0> 0.0877 17 C15 0.8604 -0.5199 1.1907 C.3 1 <0> -0.0817 18 H3 0.7388 -1.5961 1.3133 H 1 <0> 0.0782 19 C16 2.2767 -0.1707 0.7204 C.3 1 <0> -0.1118 20 C17 2.2489 -0.5546 -0.7844 C.3 1 <0> -0.1444 21 C18 0.7638 -0.4984 -1.2221 C.3 1 <0> 0.2496 22 C19 0.2945 -1.8392 -1.6079 C.1 1 <0> -0.2085 23 C20 -0.0798 -2.9086 -1.9155 C.1 1 <0> -0.1819 24 O1 0.6019 0.4156 -2.3086 O.3 1 <0> -0.5403 25 O2 -3.1559 1.9844 7.3952 O.3 1 <0> -0.3191 26 C21 -4.5790 2.0662 7.4962 C.3 1 <0> 0.0277 27 H4 1.0033 1.9032 -0.0250 H 1 <0> 0.0576 28 H5 -0.5695 1.8864 -0.8582 H 1 <0> 0.0633 29 H6 -0.5045 1.8775 0.9205 H 1 <0> 0.0648 30 H7 -2.0207 -0.2365 -0.6732 H 1 <0> 0.0670 31 H8 -1.3862 -1.6190 0.2597 H 1 <0> 0.0647 32 H9 -2.0364 1.1623 1.3603 H 1 <0> 0.0709 33 H10 -2.9745 -0.3191 1.6483 H 1 <0> 0.0650 34 H11 -3.6371 0.1306 3.3147 H 1 <0> 0.1254 35 H12 -4.5700 1.1016 5.3689 H 1 <0> 0.1267 36 H13 -0.6155 1.6804 6.8684 H 1 <0> 0.1280 37 H14 1.1338 1.7413 4.6125 H 1 <0> 0.0790 38 H15 1.1695 0.3666 5.7351 H 1 <0> 0.0763 39 H16 2.2408 -0.0469 3.4558 H 1 <0> 0.0724 40 H17 0.9854 -1.2202 3.9313 H 1 <0> 0.0664 41 H18 2.4720 0.8946 0.8429 H 1 <0> 0.0756 42 H19 3.0180 -0.7638 1.2560 H 1 <0> 0.0709 43 H20 2.8367 0.1577 -1.3632 H 1 <0> 0.0808 44 H21 2.6412 -1.5624 -0.9207 H 1 <0> 0.0721 45 H22 -0.4145 -3.8650 -2.1907 H 1 <0> 0.2180 46 H23 1.0650 0.1529 -3.1159 H 1 <0> 0.3780 47 H24 -4.8504 2.5095 8.4542 H 1 <0> 0.1003 48 H25 -4.9657 2.6854 6.6867 H 1 <0> 0.0552 49 H26 -5.0064 1.0660 7.4245 H 1 <0> 0.0550 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 34 1 21 9 10 ar 22 9 35 1 23 10 11 ar 24 10 25 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 43 1 43 20 44 1 44 21 22 1 45 21 24 1 46 22 23 3 47 23 45 1 48 24 46 1 49 25 26 1 50 26 47 1 51 26 48 1 52 26 49 1 @MOLECULE ZINC03817234 79 83 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2988 -3.3187 1.4451 C.3 1 <0> -0.0736 2 C2 0.1387 -2.0700 0.6168 C.2 1 <0> 0.1823 3 N1 0.1712 -1.9964 -0.6859 N.2 1 <0> -0.2794 4 N2 -0.0007 -0.7766 -1.0551 N.2 1 <0> -0.2708 5 C3 -0.1508 -0.0166 -0.0046 C.2 1 <0> 0.1741 6 N3 -0.0717 -0.8165 1.0862 N.pl3 1 <0> -0.4770 7 C4 -0.1871 -0.4084 2.4885 C.3 1 <0> 0.1282 8 C5 -1.5587 0.2314 2.7216 C.3 1 <0> -0.1633 9 C6 -1.6116 0.7876 4.1535 C.3 1 <0> 0.0418 10 H1 -2.6090 1.1352 4.4224 H 1 <0> 0.1601 11 C7 -1.0997 -0.3154 5.1084 C.3 1 <0> -0.1449 12 C8 0.4273 -0.1040 5.1739 C.3 1 <0> -0.1448 13 C9 0.6992 1.1076 4.2527 C.3 1 <0> 0.0446 14 H2 1.5318 1.7156 4.6066 H 1 <0> 0.1603 15 C10 0.9167 0.6008 2.8177 C.3 1 <0> -0.1649 16 N4 -0.5952 1.8695 4.2439 N.4 1 <0> -0.4019 17 C11 -0.7568 2.6282 5.4914 C.3 1 <0> -0.0077 18 C12 0.2170 3.8082 5.5005 C.3 1 <0> -0.1514 19 C13 0.0487 4.5984 6.7998 C.3 1 <0> 0.1999 20 H3 0.1698 3.9283 7.6509 H 1 <0> 0.1072 21 C14 1.0897 5.6861 6.8646 C.ar 1 <0> -0.1152 22 C15 0.9009 6.8659 6.1694 C.ar 1 <0> -0.1039 23 C16 1.8557 7.8636 6.2289 C.ar 1 <0> -0.1177 24 C17 2.9993 7.6818 6.9840 C.ar 1 <0> -0.1065 25 C18 3.1877 6.5024 7.6800 C.ar 1 <0> -0.1149 26 C19 2.2308 5.5064 7.6239 C.ar 1 <0> -0.1010 27 N5 -1.2874 5.1983 6.8369 N.am 1 <0> -0.7370 28 C20 -1.8594 5.4968 8.0201 C.2 1 <0> 0.5240 29 O1 -1.2681 5.2688 9.0542 O.2 1 <0> -0.5121 30 C21 -3.2337 6.1139 8.0583 C.3 1 <0> -0.1095 31 C22 -3.2147 7.4482 7.3098 C.3 1 <0> -0.1099 32 C23 -4.6100 8.0747 7.3486 C.3 1 <0> -0.1580 33 C24 -5.0225 8.3114 8.8028 C.3 1 <0> 0.2861 34 C25 -5.0416 6.9771 9.5512 C.3 1 <0> -0.1604 35 C26 -3.6463 6.3506 9.5125 C.3 1 <0> -0.1016 36 F1 -4.1064 9.1752 9.4127 F 1 <0> -0.1961 37 F2 -6.2984 8.8843 8.8382 F 1 <0> -0.1979 38 C27 -0.3760 1.4734 -0.0051 C.3 1 <0> -0.0017 39 C28 0.8057 2.1676 -0.6853 C.3 1 <0> -0.1511 40 C29 -1.6634 1.7944 -0.7670 C.3 1 <0> -0.1510 41 H4 -0.6841 -3.7245 1.6844 H 1 <0> 0.0897 42 H5 0.8697 -4.0573 0.8824 H 1 <0> 0.1044 43 H6 0.8267 -3.0775 2.3678 H 1 <0> 0.0759 44 H7 -0.0820 -1.2830 3.1304 H 1 <0> 0.1275 45 H8 -1.7091 1.0425 2.0091 H 1 <0> 0.1024 46 H9 -2.3384 -0.5193 2.5926 H 1 <0> 0.1250 47 H10 -1.5419 -0.1961 6.0975 H 1 <0> 0.1074 48 H11 -1.3291 -1.3020 4.7059 H 1 <0> 0.1149 49 H12 0.7359 0.1192 6.1952 H 1 <0> 0.1084 50 H13 0.9486 -0.9866 4.8035 H 1 <0> 0.1153 51 H14 1.8888 0.1114 2.7568 H 1 <0> 0.1244 52 H15 0.8776 1.4285 2.1096 H 1 <0> 0.1051 53 H16 -1.7791 3.0002 5.5605 H 1 <0> 0.1319 54 H17 -0.5484 1.9785 6.3414 H 1 <0> 0.1356 55 H18 1.2393 3.4362 5.4313 H 1 <0> 0.1047 56 H19 0.0086 4.4579 4.6505 H 1 <0> 0.0959 57 H20 0.0075 7.0080 5.5794 H 1 <0> 0.1166 58 H21 1.7085 8.7851 5.6852 H 1 <0> 0.1255 59 H22 3.7456 8.4611 7.0300 H 1 <0> 0.1270 60 H23 4.0812 6.3602 8.2697 H 1 <0> 0.1274 61 H24 2.3762 4.5864 8.1707 H 1 <0> 0.1223 62 H25 -1.7603 5.3806 6.0098 H 1 <0> 0.3992 63 H26 -3.9475 5.4409 7.5831 H 1 <0> 0.1036 64 H27 -2.5009 8.1211 7.7850 H 1 <0> 0.0831 65 H28 -2.9207 7.2795 6.2739 H 1 <0> 0.0790 66 H29 -4.5964 9.0253 6.8154 H 1 <0> 0.0954 67 H30 -5.3237 7.4017 6.8734 H 1 <0> 0.0977 68 H31 -5.3355 7.1458 10.5872 H 1 <0> 0.0963 69 H32 -5.7554 6.3042 9.0760 H 1 <0> 0.0962 70 H33 -3.6599 5.4000 10.0456 H 1 <0> 0.0870 71 H34 -2.9325 7.0236 9.9876 H 1 <0> 0.0841 72 H35 -0.4636 1.8280 1.0219 H 1 <0> 0.0681 73 H36 0.8932 1.8131 -1.7123 H 1 <0> 0.0790 74 H37 0.6428 3.2454 -0.6856 H 1 <0> 0.0731 75 H38 1.7228 1.9389 -0.1425 H 1 <0> 0.0560 76 H39 -1.5759 1.4398 -1.7940 H 1 <0> 0.0791 77 H40 -2.5053 1.2998 -0.2824 H 1 <0> 0.0557 78 H41 -1.8263 2.8721 -0.7673 H 1 <0> 0.0731 79 H42 -0.6553 2.4812 3.4437 H 1 <0> 0.4240 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 6 1 6 2 3 2 7 3 4 1 8 4 5 2 9 5 6 1 10 5 38 1 11 6 7 1 12 7 15 1 13 7 8 1 14 7 44 1 15 8 9 1 16 8 45 1 17 8 46 1 18 9 10 1 19 9 16 1 20 9 11 1 21 11 12 1 22 11 47 1 23 11 48 1 24 12 13 1 25 12 49 1 26 12 50 1 27 13 14 1 28 13 15 1 29 13 16 1 30 15 51 1 31 15 52 1 32 16 17 1 33 16 79 1 34 17 18 1 35 17 53 1 36 17 54 1 37 18 19 1 38 18 55 1 39 18 56 1 40 19 20 1 41 19 21 1 42 19 27 1 43 21 26 ar 44 21 22 ar 45 22 23 ar 46 22 57 1 47 23 24 ar 48 23 58 1 49 24 25 ar 50 24 59 1 51 25 26 ar 52 25 60 1 53 26 61 1 54 27 28 am 55 27 62 1 56 28 29 2 57 28 30 1 58 30 35 1 59 30 31 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 34 1 68 33 36 1 69 33 37 1 70 34 35 1 71 34 68 1 72 34 69 1 73 35 70 1 74 35 71 1 75 38 39 1 76 38 40 1 77 38 72 1 78 39 73 1 79 39 74 1 80 39 75 1 81 40 76 1 82 40 77 1 83 40 78 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 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 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 ZINC03823475 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4784 -0.6954 3.2798 C.3 1 <0> -0.0538 2 N1 -0.4471 -1.1769 1.8923 N.4 1 <0> -0.3904 3 C2 0.1050 -2.5479 1.8537 C.3 1 <0> -0.0101 4 C3 0.9313 -2.6049 0.5447 C.3 1 <0> -0.1453 5 C4 1.5424 -1.1797 0.4976 C.3 1 <0> -0.1296 6 C5 0.4176 -0.2996 1.0820 C.3 1 <0> 0.0227 7 H1 -0.1612 0.1476 0.2738 H 1 <0> 0.1390 8 C6 1.0193 0.7965 1.9637 C.3 1 <0> -0.0523 9 C7 1.8400 1.7313 1.1132 C.2 1 <0> -0.2006 10 C8 3.1754 1.7223 0.9772 C.2 1 <0> 0.0850 11 N2 3.5642 2.7182 0.1232 N.pl3 1 <0> -0.5873 12 H2 4.4810 2.9085 -0.1304 H 1 <0> 0.4234 13 C9 2.4604 3.4101 -0.3226 C.ar 1 <0> 0.0963 14 C10 1.3313 2.8182 0.2730 C.ar 1 <0> -0.0968 15 C11 0.0566 3.3149 -0.0044 C.ar 1 <0> -0.0791 16 C12 -0.0885 4.3728 -0.8573 C.ar 1 <0> -0.0882 17 C13 1.0216 4.9575 -1.4505 C.ar 1 <0> -0.0892 18 C14 2.2897 4.4891 -1.1834 C.ar 1 <0> -0.1164 19 C15 -1.4650 4.9085 -1.1563 C.3 1 <0> -0.0718 20 C16 -1.8175 6.0017 -0.1457 C.3 1 <0> -0.6042 21 S1 -3.4744 6.6465 -0.5057 S.o2 1 <0> 2.4950 22 O1 -3.4680 7.3510 -1.7397 O.2 1 <0> -0.9300 23 O2 -4.4543 5.6510 -0.2450 O.2 1 <0> -0.9355 24 C17 -3.7543 7.8839 0.7170 C.ar 1 <0> -0.6625 25 C18 -4.3371 7.5441 1.9236 C.ar 1 <0> -0.0270 26 C19 -4.5566 8.5149 2.8828 C.ar 1 <0> -0.1394 27 C20 -4.1930 9.8255 2.6357 C.ar 1 <0> -0.0614 28 C21 -3.6093 10.1652 1.4296 C.ar 1 <0> -0.1373 29 C22 -3.3858 9.1936 0.4720 C.ar 1 <0> -0.0247 30 H3 -0.9059 0.3069 3.3070 H 1 <0> 0.1257 31 H4 -1.0883 -1.3671 3.8838 H 1 <0> 0.1217 32 H5 0.5359 -0.6688 3.6781 H 1 <0> 0.1249 33 H6 0.7480 -2.7224 2.7163 H 1 <0> 0.1314 34 H7 -0.7012 -3.2810 1.8258 H 1 <0> 0.1341 35 H8 1.7122 -3.3627 0.6086 H 1 <0> 0.1156 36 H9 0.2869 -2.7821 -0.3164 H 1 <0> 0.0980 37 H10 2.4373 -1.1234 1.1174 H 1 <0> 0.0969 38 H11 1.7647 -0.8895 -0.5293 H 1 <0> 0.1097 39 H12 0.2176 1.3546 2.4474 H 1 <0> 0.0937 40 H13 1.6559 0.3430 2.7234 H 1 <0> 0.0923 41 H14 3.8440 1.0315 1.4692 H 1 <0> 0.1714 42 H15 -0.8119 2.8644 0.4530 H 1 <0> 0.1196 43 H16 0.8908 5.7925 -2.1229 H 1 <0> 0.1340 44 H17 3.1472 4.9501 -1.6510 H 1 <0> 0.1278 45 H18 -1.4817 5.3255 -2.1633 H 1 <0> 0.0944 46 H19 -2.1927 4.1001 -1.0858 H 1 <0> 0.0894 47 H20 -1.8008 5.5846 0.8613 H 1 <0> 0.1356 48 H21 -1.0898 6.8101 -0.2162 H 1 <0> 0.1394 49 H22 -4.6212 6.5202 2.1166 H 1 <0> 0.1403 50 H23 -5.0127 8.2496 3.8252 H 1 <0> 0.1348 51 H24 -4.3651 10.5841 3.3849 H 1 <0> 0.1341 52 H25 -3.3255 11.1891 1.2364 H 1 <0> 0.1363 53 H26 -2.9264 9.4582 -0.4689 H 1 <0> 0.1430 54 H27 -1.3815 -1.1784 1.5115 H 1 <0> 0.4274 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 6 1 6 2 3 1 7 2 54 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 8 9 1 20 8 39 1 21 8 40 1 22 9 14 1 23 9 10 2 24 10 11 1 25 10 41 1 26 11 12 1 27 11 13 1 28 13 18 ar 29 13 14 ar 30 14 15 ar 31 15 16 ar 32 15 42 1 33 16 17 ar 34 16 19 1 35 17 18 ar 36 17 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 2 45 21 23 2 46 21 24 1 47 24 29 ar 48 24 25 ar 49 25 26 ar 50 25 49 1 51 26 27 ar 52 26 50 1 53 27 28 ar 54 27 51 1 55 28 29 ar 56 28 52 1 57 29 53 1 @MOLECULE ZINC19632891 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5628 1.2510 0.7251 C.ar 1 <0> -0.0947 2 C2 0.5431 2.0576 0.9261 C.ar 1 <0> -0.1192 3 C3 1.8090 1.5087 0.9326 C.ar 1 <0> -0.0899 4 C4 1.9723 0.1369 0.7362 C.ar 1 <0> -0.0996 5 C5 0.8527 -0.6711 0.5345 C.ar 1 <0> -0.0996 6 C6 -0.4076 -0.1097 0.5298 C.ar 1 <0> -0.1212 7 C7 3.3255 -0.4577 0.7415 C.2 1 <0> -0.0139 8 C8 3.4775 -1.7613 0.5547 C.2 1 <0> -0.2536 9 C9 4.8572 -2.3675 0.5600 C.3 1 <0> 0.0397 10 N1 4.9119 -3.4516 1.5498 N.4 1 <0> -0.3850 11 C10 4.0107 -4.5360 1.1382 C.3 1 <0> -0.0017 12 C11 4.0531 -5.6573 2.1786 C.3 1 <0> 0.0245 13 N2 5.4293 -6.1593 2.2978 N.3 1 <0> -0.5291 14 C12 6.3474 -5.0790 2.6852 C.3 1 <0> 0.0248 15 C13 6.2860 -3.9624 1.6406 C.3 1 <0> -0.0010 16 C14 5.5014 -7.2775 3.2479 C.3 1 <0> 0.1788 17 C15 4.5653 -8.3728 2.8065 C.ar 1 <0> -0.0937 18 C16 4.5133 -8.7430 1.4756 C.ar 1 <0> -0.0949 19 C17 3.6546 -9.7478 1.0707 C.ar 1 <0> -0.1215 20 C18 2.8482 -10.3827 1.9967 C.ar 1 <0> -0.1093 21 C19 2.9008 -10.0131 3.3277 C.ar 1 <0> -0.1157 22 C20 3.7627 -9.0113 3.7333 C.ar 1 <0> -0.1099 23 C21 6.9109 -7.8088 3.2923 C.ar 1 <0> -0.0933 24 C22 7.6131 -8.0045 2.1177 C.ar 1 <0> -0.0939 25 C23 8.9061 -8.4919 2.1585 C.ar 1 <0> -0.1216 26 C24 9.4969 -8.7833 3.3737 C.ar 1 <0> -0.1094 27 C25 8.7950 -8.5868 4.5483 C.ar 1 <0> -0.1158 28 C26 7.5036 -8.0953 4.5078 C.ar 1 <0> -0.1104 29 H1 -1.5518 1.6849 0.7250 H 1 <0> 0.1309 30 H2 0.4154 3.1192 1.0779 H 1 <0> 0.1320 31 H3 2.6716 2.1395 1.0889 H 1 <0> 0.1292 32 H4 0.9726 -1.7335 0.3816 H 1 <0> 0.1229 33 H5 -1.2750 -0.7340 0.3735 H 1 <0> 0.1300 34 H6 4.1905 0.1699 0.8975 H 1 <0> 0.1304 35 H7 2.6125 -2.3889 0.3986 H 1 <0> 0.1360 36 H8 5.0824 -2.7668 -0.4289 H 1 <0> 0.1355 37 H9 5.5892 -1.6023 0.8183 H 1 <0> 0.1302 38 H10 2.9935 -4.1526 1.0586 H 1 <0> 0.1341 39 H11 4.3289 -4.9254 0.1712 H 1 <0> 0.1375 40 H12 3.7220 -5.2716 3.1428 H 1 <0> 0.0606 41 H13 3.3958 -6.4687 1.8659 H 1 <0> 0.1264 42 H14 6.0540 -4.6837 3.6578 H 1 <0> 0.0609 43 H15 7.3638 -5.4683 2.7421 H 1 <0> 0.1265 44 H16 6.5926 -4.3548 0.6710 H 1 <0> 0.1380 45 H17 6.9556 -3.1537 1.9335 H 1 <0> 0.1351 46 H18 5.2125 -6.9305 4.2399 H 1 <0> 0.0663 47 H19 5.1433 -8.2470 0.7521 H 1 <0> 0.1270 48 H20 3.6135 -10.0365 0.0308 H 1 <0> 0.1247 49 H21 2.1768 -11.1672 1.6803 H 1 <0> 0.1255 50 H22 2.2706 -10.5089 4.0512 H 1 <0> 0.1262 51 H23 3.8065 -8.7251 4.7738 H 1 <0> 0.1204 52 H24 7.1515 -7.7768 1.1683 H 1 <0> 0.1268 53 H25 9.4544 -8.6454 1.2408 H 1 <0> 0.1246 54 H26 10.5068 -9.1648 3.4055 H 1 <0> 0.1254 55 H27 9.2565 -8.8148 5.4978 H 1 <0> 0.1261 56 H28 6.9565 -7.9383 5.4257 H 1 <0> 0.1203 57 H29 4.6240 -3.0992 2.4505 H 1 <0> 0.4207 @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 2 14 7 34 1 15 8 9 1 16 8 35 1 17 9 10 1 18 9 36 1 19 9 37 1 20 10 15 1 21 10 11 1 22 10 57 1 23 11 12 1 24 11 38 1 25 11 39 1 26 12 13 1 27 12 40 1 28 12 41 1 29 13 14 1 30 13 16 1 31 14 15 1 32 14 42 1 33 14 43 1 34 15 44 1 35 15 45 1 36 16 17 1 37 16 23 1 38 16 46 1 39 17 22 ar 40 17 18 ar 41 18 19 ar 42 18 47 1 43 19 20 ar 44 19 48 1 45 20 21 ar 46 20 49 1 47 21 22 ar 48 21 50 1 49 22 51 1 50 23 28 ar 51 23 24 ar 52 24 25 ar 53 24 52 1 54 25 26 ar 55 25 53 1 56 26 27 ar 57 26 54 1 58 27 28 ar 59 27 55 1 60 28 56 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 ZINC00000135 24 24 0 0 0 SMALL USER_CHARGES (2R)-3-(4-chlorophenoxy)propane-1,2-diol @ATOM 1 C1 1.7953 6.1412 0.3819 C.ar 1 <0> -0.1999 2 C2 1.9621 7.5060 0.5156 C.ar 1 <0> -0.0686 3 C3 3.2334 8.0412 0.6237 C.ar 1 <0> -0.0734 4 C4 4.3397 7.2105 0.6035 C.ar 1 <0> -0.0684 5 C5 4.1768 5.8447 0.4753 C.ar 1 <0> -0.1375 6 C6 2.9029 5.3062 0.3667 C.ar 1 <0> 0.1343 7 O1 2.7406 3.9627 0.2400 O.3 1 <0> -0.2979 8 C7 1.4004 3.4784 0.1331 C.3 1 <0> 0.0283 9 C8 1.4181 1.9544 -0.0010 C.3 1 <0> 0.1094 10 H1 1.9710 1.5226 0.8333 H 1 <0> 0.1178 11 C9 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0488 12 O2 0.0021 -0.0041 0.0020 O.3 1 <0> -0.5601 13 O3 2.0503 1.5916 -1.2301 O.3 1 <0> -0.5411 14 Cl1 3.4408 9.7572 0.7855 Cl 1 <0> -0.0683 15 H2 0.8030 5.7242 0.2934 H 1 <0> 0.1356 16 H3 1.0997 8.1561 0.5315 H 1 <0> 0.1369 17 H4 5.3313 7.6300 0.6884 H 1 <0> 0.1422 18 H5 5.0405 5.1965 0.4599 H 1 <0> 0.1426 19 H6 0.9254 3.9149 -0.7454 H 1 <0> 0.0707 20 H7 0.8407 3.7581 1.0256 H 1 <0> 0.0765 21 H8 -0.5445 1.7859 -0.8732 H 1 <0> 0.0539 22 H9 -0.5275 1.7763 0.9067 H 1 <0> 0.0595 23 H10 -0.8759 -0.4094 0.0082 H 1 <0> 0.3850 24 H11 1.6109 1.9422 -2.0169 H 1 <0> 0.3739 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 18 1 12 6 7 1 13 7 8 1 14 8 9 1 15 8 19 1 16 8 20 1 17 9 10 1 18 9 11 1 19 9 13 1 20 11 12 1 21 11 21 1 22 11 22 1 23 12 23 1 24 13 24 1 @MOLECULE ZINC00001380 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1805 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1120 3 N1 0.6878 -0.4765 -1.2033 N.pl3 1 <0> -0.9984 4 C3 2.1478 -0.5966 -1.2159 C.3 1 <0> 0.1199 5 C4 2.5532 -1.9514 -0.6319 C.3 1 <0> -0.1726 6 S1 -0.1875 -0.8749 -2.5515 S.o2 1 <0> 2.6927 7 O1 0.6099 -1.7823 -3.2999 O.2 1 <0> -0.9612 8 O2 -1.4963 -1.2007 -2.1043 O.2 1 <0> -0.9636 9 C5 -0.3372 0.5856 -3.5257 C.ar 1 <0> -0.6859 10 C6 -1.4077 1.4396 -3.3264 C.ar 1 <0> -0.0398 11 C7 -1.5316 2.5843 -4.0856 C.ar 1 <0> -0.1073 12 C8 -0.5728 2.8811 -5.0575 C.ar 1 <0> -0.0735 13 C9 0.5057 2.0146 -5.2528 C.ar 1 <0> -0.1074 14 C10 0.6194 0.8761 -4.4826 C.ar 1 <0> -0.0401 15 C11 -0.6986 4.1036 -5.8739 C.2 1 <0> 0.5147 16 O3 -1.6439 4.8599 -5.7008 O.co2 1 <0> -0.6776 17 O4 0.1423 4.3606 -6.7238 O.co2 1 <0> -0.6776 18 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0603 19 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0622 20 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0679 21 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0809 22 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0921 23 H6 2.5098 -0.5199 -2.2412 H 1 <0> 0.0821 24 H7 2.5833 0.2026 -0.6162 H 1 <0> 0.0790 25 H8 3.6395 -2.0407 -0.6413 H 1 <0> 0.0669 26 H9 2.1912 -2.0280 0.3934 H 1 <0> 0.0573 27 H10 2.1177 -2.7506 -1.2316 H 1 <0> 0.0629 28 H11 -2.1482 1.2088 -2.5748 H 1 <0> 0.1309 29 H12 -2.3680 3.2495 -3.9294 H 1 <0> 0.1364 30 H13 1.2506 2.2378 -6.0023 H 1 <0> 0.1364 31 H14 1.4548 0.2075 -4.6295 H 1 <0> 0.1308 @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 4 5 1 11 4 23 1 12 4 24 1 13 5 25 1 14 5 26 1 15 5 27 1 16 6 7 2 17 6 8 2 18 6 9 1 19 9 14 ar 20 9 10 ar 21 10 11 ar 22 10 28 1 23 11 12 ar 24 11 29 1 25 12 13 ar 26 12 15 1 27 13 14 ar 28 13 30 1 29 14 31 1 30 15 16 2 31 15 17 1 @MOLECULE ZINC19632912 34 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1521 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1152 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1466 4 C4 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1024 5 N1 -0.0083 -0.1401 2.4439 N.pl3 1 <0> -0.4530 6 C5 0.1938 0.9657 3.2115 C.2 1 <0> 0.2225 7 N2 -0.6538 0.9774 4.2002 N.2 1 <0> -0.4606 8 C6 -1.4490 -0.1168 4.1276 C.ar 1 <0> -0.0495 9 C7 -1.0451 -0.8378 2.9992 C.ar 1 <0> 0.1026 10 C8 -1.7537 -2.0712 2.6877 C.ar 1 <0> -0.1112 11 C9 -1.4158 -2.8579 1.5817 C.ar 1 <0> -0.0897 12 C10 -2.1094 -4.0060 1.3318 C.ar 1 <0> -0.1412 13 C11 -3.1500 -4.4032 2.1649 C.ar 1 <0> -0.0890 14 C12 -3.5035 -3.6586 3.2504 C.ar 1 <0> -0.1101 15 C13 -2.8122 -2.4722 3.5389 C.ar 1 <0> 0.1923 16 N3 -3.1422 -1.7242 4.6022 N.ar 1 <0> -0.5723 17 C14 -2.5158 -0.6117 4.9107 C.ar 1 <0> 0.5075 18 N4 -2.9214 0.1029 6.0254 N.pl3 1 <0> -0.8287 19 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0603 20 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0629 21 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0559 22 H4 -1.0205 -0.3814 0.0098 H 1 <0> 0.0797 23 H5 1.7408 -0.1202 -1.2645 H 1 <0> 0.0613 24 H6 0.7330 -1.5874 -1.2628 H 1 <0> 0.0596 25 H7 0.1910 -0.1364 -2.1398 H 1 <0> 0.0659 26 H8 0.8346 -1.5958 1.1912 H 1 <0> 0.0960 27 H9 1.7350 -0.0630 1.2804 H 1 <0> 0.1031 28 H10 0.9444 1.7202 3.0282 H 1 <0> 0.2166 29 H11 -0.6098 -2.5578 0.9284 H 1 <0> 0.1194 30 H12 -1.8477 -4.6128 0.4775 H 1 <0> 0.1244 31 H13 -3.6863 -5.3153 1.9481 H 1 <0> 0.1283 32 H14 -4.3142 -3.9810 3.8869 H 1 <0> 0.1353 33 H15 -2.4744 0.9314 6.2594 H 1 <0> 0.4155 34 H16 -3.6524 -0.2250 6.5722 H 1 <0> 0.4075 @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 9 1 15 5 6 1 16 6 7 2 17 6 28 1 18 7 8 1 19 8 17 ar 20 8 9 ar 21 9 10 ar 22 10 15 ar 23 10 11 ar 24 11 12 ar 25 11 29 1 26 12 13 ar 27 12 30 1 28 13 14 ar 29 13 31 1 30 14 15 ar 31 14 32 1 32 15 16 ar 33 16 17 ar 34 17 18 1 35 18 33 1 36 18 34 1 @MOLECULE ZINC03830255 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1463 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4585 3 O1 1.0565 -0.5939 -0.0112 O.2 1 <0> -0.5074 4 O2 -1.1511 -0.6910 0.0093 O.3 1 <0> -0.3464 5 C3 -1.0570 -2.1168 0.0008 C.3 1 <0> 0.0680 6 C4 -2.4627 -2.7208 0.0110 C.3 1 <0> 0.0695 7 H1 -3.0531 -2.3173 -0.8116 H 1 <0> 0.1102 8 C5 -2.3853 -4.2651 -0.0896 C.3 1 <0> 0.0692 9 H2 -1.5386 -4.6536 0.4764 H 1 <0> 0.1295 10 C6 -3.7321 -4.6712 0.5685 C.3 1 <0> 0.0609 11 H3 -3.6597 -5.6597 1.0222 H 1 <0> 0.1303 12 C7 -3.9104 -3.5827 1.6486 C.3 1 <0> 0.3158 13 H4 -3.5782 -3.9625 2.6148 H 1 <0> 0.1612 14 O3 -3.1098 -2.4565 1.2659 O.3 1 <0> -0.3428 15 N1 -5.3188 -3.1872 1.7278 N.am 1 <0> -0.4461 16 C8 -5.9025 -3.0492 2.9316 C.2 1 <0> 0.6909 17 O4 -5.2533 -3.2542 3.9390 O.2 1 <0> -0.5240 18 N2 -7.1948 -2.6870 3.0379 N.am 1 <0> -0.6551 19 H5 -7.6010 -2.5915 3.9136 H 1 <0> 0.4371 20 C9 -7.9250 -2.4564 1.9272 C.2 1 <0> 0.5191 21 O5 -9.0937 -2.1283 2.0152 O.2 1 <0> -0.4744 22 C10 -7.2931 -2.6055 0.6131 C.2 1 <0> 0.0390 23 N3 -6.0376 -2.9523 0.5497 N.2 1 <0> -0.1492 24 O6 -4.7968 -4.6279 -0.3836 O.3 1 <0> -0.2963 25 C11 -5.8149 -5.4830 -0.1987 C.2 1 <0> 0.4570 26 O7 -5.8024 -6.2431 0.7404 O.2 1 <0> -0.5095 27 C12 -6.9733 -5.4949 -1.1625 C.3 1 <0> -0.1484 28 O8 -2.3282 -4.6902 -1.4527 O.3 1 <0> -0.3190 29 C13 -1.1089 -4.8427 -1.9929 C.2 1 <0> 0.4558 30 O9 -0.1228 -4.6225 -1.3304 O.2 1 <0> -0.4994 31 C14 -0.9701 -5.2885 -3.4257 C.3 1 <0> -0.1457 32 H6 1.0042 1.8801 0.0026 H 1 <0> 0.1034 33 H7 -0.5455 1.8639 -0.8728 H 1 <0> 0.1012 34 H8 -0.5286 1.8543 0.9071 H 1 <0> 0.1017 35 H9 -0.5289 -2.4407 -0.8960 H 1 <0> 0.0921 36 H10 -0.5119 -2.4503 0.8838 H 1 <0> 0.0827 37 H11 -7.8580 -2.4261 -0.2897 H 1 <0> 0.2272 38 H12 -6.7679 -6.1990 -1.9688 H 1 <0> 0.1105 39 H13 -7.8794 -5.7978 -0.6377 H 1 <0> 0.1039 40 H14 -7.1106 -4.4967 -1.5781 H 1 <0> 0.0993 41 H15 -1.9598 -5.4368 -3.8577 H 1 <0> 0.0954 42 H16 -0.4364 -4.5263 -3.9934 H 1 <0> 0.1103 43 H17 -0.4136 -6.2251 -3.4625 H 1 <0> 0.1104 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 35 1 10 5 36 1 11 6 7 1 12 6 14 1 13 6 8 1 14 8 9 1 15 8 10 1 16 8 28 1 17 10 11 1 18 10 12 1 19 10 24 1 20 12 13 1 21 12 14 1 22 12 15 1 23 15 23 1 24 15 16 am 25 16 17 2 26 16 18 am 27 18 19 1 28 18 20 am 29 20 21 2 30 20 22 1 31 22 23 2 32 22 37 1 33 24 25 1 34 25 26 2 35 25 27 1 36 27 38 1 37 27 39 1 38 27 40 1 39 28 29 1 40 29 30 2 41 29 31 1 42 31 41 1 43 31 42 1 44 31 43 1 @MOLECULE ZINC03830256 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1463 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4596 3 O1 1.0565 -0.5939 -0.0112 O.2 1 <0> -0.5072 4 O2 -1.1511 -0.6910 0.0093 O.3 1 <0> -0.3473 5 C3 -1.0570 -2.1168 0.0008 C.3 1 <0> 0.0732 6 C4 -2.4627 -2.7208 0.0110 C.3 1 <0> 0.0724 7 H1 -3.0381 -2.3268 0.8486 H 1 <0> 0.1078 8 C5 -2.3854 -4.2617 0.0891 C.3 1 <0> 0.0636 9 H2 -1.4302 -4.6163 -0.2980 H 1 <0> 0.1283 10 C6 -3.5461 -4.7419 -0.8106 C.3 1 <0> 0.0581 11 H3 -4.2666 -5.3176 -0.2296 H 1 <0> 0.1311 12 C7 -4.1873 -3.4344 -1.3259 C.3 1 <0> 0.3208 13 H4 -5.0289 -3.1499 -0.6943 H 1 <0> 0.1495 14 O3 -3.1372 -2.4456 -1.2361 O.3 1 <0> -0.3457 15 N1 -4.6244 -3.5937 -2.7151 N.am 1 <0> -0.4378 16 C8 -5.8350 -3.1402 -3.0859 C.2 1 <0> 0.6924 17 O4 -6.5512 -2.6032 -2.2630 O.2 1 <0> -0.5221 18 N2 -6.2657 -3.2714 -4.3547 N.am 1 <0> -0.6540 19 H5 -7.1414 -2.9387 -4.6062 H 1 <0> 0.4382 20 C9 -5.4796 -3.8651 -5.2765 C.2 1 <0> 0.5193 21 O5 -5.8617 -3.9870 -6.4256 O.2 1 <0> -0.4721 22 C10 -4.1594 -4.3609 -4.8770 C.2 1 <0> 0.0412 23 N3 -3.7741 -4.2108 -3.6402 N.2 1 <0> -0.1485 24 O6 -3.0463 -5.5208 -1.8995 O.3 1 <0> -0.3085 25 C11 -3.8509 -6.4809 -2.3817 C.2 1 <0> 0.4584 26 O7 -4.9432 -6.6544 -1.8954 O.2 1 <0> -0.5070 27 C12 -3.3917 -7.3426 -3.5297 C.3 1 <0> -0.1499 28 O8 -2.5746 -4.7049 1.4344 O.3 1 <0> -0.3359 29 C13 -1.4735 -4.8541 2.1874 C.2 1 <0> 0.4602 30 O9 -0.3851 -4.6161 1.7199 O.2 1 <0> -0.4975 31 C14 -1.5949 -5.3182 3.6160 C.3 1 <0> -0.1464 32 H6 1.0042 1.8801 0.0026 H 1 <0> 0.1037 33 H7 -0.5455 1.8639 -0.8728 H 1 <0> 0.1018 34 H8 -0.5286 1.8543 0.9071 H 1 <0> 0.1016 35 H9 -0.5289 -2.4407 -0.8960 H 1 <0> 0.0853 36 H10 -0.5119 -2.4503 0.8838 H 1 <0> 0.0972 37 H11 -3.5130 -4.8394 -5.5978 H 1 <0> 0.2289 38 H12 -2.8781 -8.2220 -3.1411 H 1 <0> 0.1103 39 H13 -4.2549 -7.6558 -4.1169 H 1 <0> 0.1054 40 H14 -2.7098 -6.7731 -4.1613 H 1 <0> 0.1002 41 H15 -2.6453 -5.4810 3.8572 H 1 <0> 0.0954 42 H16 -1.0442 -6.2502 3.7433 H 1 <0> 0.1112 43 H17 -1.1829 -4.5591 4.2809 H 1 <0> 0.1111 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 35 1 10 5 36 1 11 6 7 1 12 6 14 1 13 6 8 1 14 8 9 1 15 8 10 1 16 8 28 1 17 10 11 1 18 10 12 1 19 10 24 1 20 12 13 1 21 12 14 1 22 12 15 1 23 15 23 1 24 15 16 am 25 16 17 2 26 16 18 am 27 18 19 1 28 18 20 am 29 20 21 2 30 20 22 1 31 22 23 2 32 22 37 1 33 24 25 1 34 25 26 2 35 25 27 1 36 27 38 1 37 27 39 1 38 27 40 1 39 28 29 1 40 29 30 2 41 29 31 1 42 31 41 1 43 31 42 1 44 31 43 1 @MOLECULE ZINC03830257 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1466 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4609 3 O1 1.0565 -0.5939 -0.0112 O.2 1 <0> -0.5103 4 O2 -1.1511 -0.6910 0.0093 O.3 1 <0> -0.3448 5 C3 -1.0570 -2.1168 0.0008 C.3 1 <0> 0.0659 6 C4 -2.4627 -2.7208 0.0110 C.3 1 <0> 0.0651 7 H1 -3.0540 -2.3179 -0.8113 H 1 <0> 0.1155 8 C5 -2.3871 -4.2608 -0.0852 C.3 1 <0> 0.0690 9 H2 -2.5534 -4.5880 -1.1115 H 1 <0> 0.1315 10 C6 -3.5304 -4.7508 0.8313 C.3 1 <0> 0.0662 11 H3 -3.1332 -5.3517 1.6494 H 1 <0> 0.1373 12 C7 -4.1616 -3.4489 1.3727 C.3 1 <0> 0.3102 13 H4 -4.4652 -3.5779 2.4116 H 1 <0> 0.1738 14 O3 -3.1132 -2.4591 1.2735 O.3 1 <0> -0.3311 15 N1 -5.3103 -3.0590 0.5514 N.am 1 <0> -0.4516 16 C8 -6.4477 -2.6600 1.1479 C.2 1 <0> 0.6881 17 O4 -6.5076 -2.6276 2.3619 O.2 1 <0> -0.5238 18 N2 -7.5207 -2.2954 0.4212 N.am 1 <0> -0.6558 19 H5 -8.3336 -2.0097 0.8667 H 1 <0> 0.4368 20 C9 -7.4658 -2.3269 -0.9264 C.2 1 <0> 0.5188 21 O5 -8.4316 -1.9984 -1.5903 O.2 1 <0> -0.4738 22 C10 -6.2283 -2.7611 -1.5811 C.2 1 <0> 0.0559 23 N3 -5.2077 -3.1013 -0.8442 N.2 1 <0> -0.1638 24 O6 -4.4879 -5.5000 0.0804 O.3 1 <0> -0.3252 25 C11 -5.1499 -6.4691 0.7318 C.2 1 <0> 0.4557 26 O7 -4.9240 -6.6744 1.9008 O.2 1 <0> -0.4969 27 C12 -6.1750 -7.3010 0.0050 C.3 1 <0> -0.1456 28 O8 -1.1241 -4.7307 0.3904 O.3 1 <0> -0.3390 29 C13 -0.1444 -4.8687 -0.5167 C.2 1 <0> 0.4608 30 O9 -0.3522 -4.5993 -1.6761 O.2 1 <0> -0.5004 31 C14 1.2148 -5.3595 -0.0891 C.3 1 <0> -0.1487 32 H6 1.0042 1.8801 0.0026 H 1 <0> 0.1044 33 H7 -0.5455 1.8639 -0.8728 H 1 <0> 0.1018 34 H8 -0.5286 1.8543 0.9071 H 1 <0> 0.1025 35 H9 -0.5289 -2.4407 -0.8960 H 1 <0> 0.0912 36 H10 -0.5119 -2.4503 0.8838 H 1 <0> 0.0858 37 H11 -6.1612 -2.7942 -2.6585 H 1 <0> 0.2274 38 H12 -5.6911 -8.1755 -0.4299 H 1 <0> 0.1119 39 H13 -6.9450 -7.6229 0.7061 H 1 <0> 0.1077 40 H14 -6.6303 -6.7063 -0.7869 H 1 <0> 0.0942 41 H15 1.2114 -5.5491 0.9843 H 1 <0> 0.0953 42 H16 1.4518 -6.2813 -0.6201 H 1 <0> 0.1114 43 H17 1.9641 -4.6030 -0.3220 H 1 <0> 0.1123 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 35 1 10 5 36 1 11 6 7 1 12 6 14 1 13 6 8 1 14 8 9 1 15 8 10 1 16 8 28 1 17 10 11 1 18 10 12 1 19 10 24 1 20 12 13 1 21 12 14 1 22 12 15 1 23 15 23 1 24 15 16 am 25 16 17 2 26 16 18 am 27 18 19 1 28 18 20 am 29 20 21 2 30 20 22 1 31 22 23 2 32 22 37 1 33 24 25 1 34 25 26 2 35 25 27 1 36 27 38 1 37 27 39 1 38 27 40 1 39 28 29 1 40 29 30 2 41 29 31 1 42 31 41 1 43 31 42 1 44 31 43 1 @MOLECULE ZINC00897089 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3889 0.0097 C.ar 1 <0> -0.0824 2 C2 1.1424 2.1034 0.0024 C.ar 1 <0> -0.0938 3 C3 2.3733 1.4284 -0.0129 C.ar 1 <0> -0.0685 4 C4 3.5939 2.1297 -0.0202 C.ar 1 <0> -0.0634 5 C5 4.7524 1.4066 -0.0348 C.ar 1 <0> -0.1164 6 C6 4.7030 0.0141 -0.0421 C.ar 1 <0> 0.0954 7 N1 3.5646 -0.6358 -0.0352 N.ar 1 <0> -0.4053 8 C7 2.3949 0.0115 -0.0208 C.ar 1 <0> 0.1645 9 C8 1.1773 -0.6905 -0.0134 C.ar 1 <0> -0.1407 10 C9 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0344 11 C10 1.1730 -2.1975 -0.0224 C.3 1 <0> 0.5149 12 F1 -0.1473 -2.6601 -0.0125 F 1 <0> -0.1722 13 F2 1.8201 -2.6588 -1.1737 F 1 <0> -0.1637 14 F3 1.8420 -2.6725 1.1107 F 1 <0> -0.1632 15 C11 5.9925 -0.7655 -0.0587 C.3 1 <0> 0.5201 16 F4 6.4042 -1.0140 1.2550 F 1 <0> -0.1595 17 F5 5.7943 -1.9806 -0.7231 F 1 <0> -0.1527 18 F6 6.9762 -0.0255 -0.7236 F 1 <0> -0.1675 19 C12 3.6215 3.6365 -0.0127 C.3 1 <0> 0.1370 20 H1 2.7918 4.0120 0.5862 H 1 <0> 0.1450 21 C13 3.4922 4.1561 -1.4459 C.3 1 <0> -0.0085 22 H2 2.5946 3.7399 -1.9032 H 1 <0> 0.1529 23 C14 4.7199 3.7312 -2.2545 C.3 1 <0> -0.1532 24 C15 4.5859 4.2532 -3.6879 C.3 1 <0> -0.1344 25 C16 4.4122 5.7743 -3.6527 C.3 1 <0> -0.1493 26 C17 3.1960 6.1235 -2.7923 C.3 1 <0> -0.0072 27 N2 3.3974 5.6207 -1.4280 N.4 1 <0> -0.4984 28 O1 4.8561 4.0875 0.5480 O.3 1 <0> -0.5353 29 H3 -0.9632 1.9089 0.0261 H 1 <0> 0.1552 30 H4 1.1150 3.1831 0.0081 H 1 <0> 0.1397 31 H5 5.7060 1.9136 -0.0411 H 1 <0> 0.1579 32 H6 -0.9309 -0.5481 0.0084 H 1 <0> 0.1618 33 H7 5.6181 4.1471 -1.7981 H 1 <0> 0.0952 34 H8 4.7880 2.6434 -2.2682 H 1 <0> 0.1135 35 H9 5.4836 4.0018 -4.2528 H 1 <0> 0.1003 36 H10 3.7162 3.7979 -4.1618 H 1 <0> 0.0844 37 H11 5.3040 6.2327 -3.2253 H 1 <0> 0.0912 38 H12 4.2605 6.1469 -4.6657 H 1 <0> 0.1162 39 H13 3.0693 7.2058 -2.7652 H 1 <0> 0.1388 40 H14 2.3047 5.6649 -3.2206 H 1 <0> 0.1318 41 H15 2.6186 5.8993 -0.8500 H 1 <0> 0.4307 42 H16 5.6393 3.7902 0.0650 H 1 <0> 0.3908 43 H17 4.2493 6.0073 -1.0500 H 1 <0> 0.4323 @BOND 1 1 10 ar 2 1 2 ar 3 1 29 1 4 2 3 ar 5 2 30 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 31 1 12 6 7 ar 13 6 15 1 14 7 8 ar 15 8 9 ar 16 9 10 ar 17 9 11 1 18 10 32 1 19 11 12 1 20 11 13 1 21 11 14 1 22 15 16 1 23 15 17 1 24 15 18 1 25 19 20 1 26 19 21 1 27 19 28 1 28 21 22 1 29 21 27 1 30 21 23 1 31 23 24 1 32 23 33 1 33 23 34 1 34 24 25 1 35 24 35 1 36 24 36 1 37 25 26 1 38 25 37 1 39 25 38 1 40 26 27 1 41 26 39 1 42 26 40 1 43 27 41 1 44 27 43 1 45 28 42 1 @MOLECULE ZINC11680943 46 46 0 0 0 SMALL USER_CHARGES (2S)-2,6-diamino-N-[(1S)-1-methyl-2-phenyl-ethyl]hexanamide @ATOM 1 C1 -0.1212 3.0801 6.5527 C.3 1 <0> -0.1698 2 C2 -0.9358 3.4860 5.3228 C.3 1 <0> 0.1464 3 H1 -1.9548 3.1120 5.4222 H 1 <0> 0.1010 4 C3 -0.9614 5.0116 5.2088 C.3 1 <0> -0.0953 5 C4 -1.8634 5.4152 4.0711 C.ar 1 <0> -0.0879 6 C5 -1.3455 5.5653 2.7982 C.ar 1 <0> -0.1256 7 C6 -2.1738 5.9309 1.7537 C.ar 1 <0> -0.1231 8 C7 -3.5180 6.1566 1.9839 C.ar 1 <0> -0.1192 9 C8 -4.0349 6.0116 3.2578 C.ar 1 <0> -0.1088 10 C9 -3.2076 5.6410 4.3013 C.ar 1 <0> -0.1097 11 N1 -0.3217 2.9168 4.1207 N.am 1 <0> -0.6900 12 C10 -0.6205 1.6580 3.7429 C.2 1 <0> 0.4994 13 O1 -1.3977 0.9965 4.3982 O.2 1 <0> -0.5160 14 C11 0.0111 1.0724 2.5063 C.3 1 <0> 0.0131 15 H2 1.0569 1.3753 2.4543 H 1 <0> 0.1648 16 C12 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1453 17 C13 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1323 18 C14 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1561 19 C15 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.0055 20 H3 -0.5781 3.5036 7.4471 H 1 <0> 0.0822 21 H4 -0.1030 1.9933 6.6339 H 1 <0> 0.0632 22 H5 0.8978 3.4541 6.4532 H 1 <0> 0.0650 23 H6 -1.3361 5.4392 6.1388 H 1 <0> 0.1027 24 H7 0.0475 5.3788 5.0206 H 1 <0> 0.0851 25 H8 -0.2944 5.3933 2.6192 H 1 <0> 0.1138 26 H9 -1.7699 6.0445 0.7585 H 1 <0> 0.1183 27 H10 -4.1643 6.4466 1.1687 H 1 <0> 0.1239 28 H11 -5.0850 6.1883 3.4378 H 1 <0> 0.1280 29 H12 -3.6114 5.5281 5.2966 H 1 <0> 0.1267 30 H13 0.2998 3.4458 3.5966 H 1 <0> 0.4065 31 H14 -0.7436 2.6691 1.2728 H 1 <0> 0.1226 32 H15 -1.7514 1.2020 1.2746 H 1 <0> 0.1039 33 H16 0.0021 -0.0041 0.0020 H 1 <0> 0.0741 34 H17 1.0099 1.4631 0.0003 H 1 <0> 0.0962 35 H18 -1.7753 1.2154 -1.2238 H 1 <0> 0.0957 36 H19 -0.7675 2.6825 -1.2255 H 1 <0> 0.0987 37 H20 0.9860 1.4765 -2.4981 H 1 <0> 0.1349 38 H21 -0.0218 0.0093 -2.4963 H 1 <0> 0.1354 39 H22 -0.2932 1.2731 -4.5256 H 1 <0> 0.4468 40 H23 -1.7155 1.3032 -3.6642 H 1 <0> 0.4398 41 H24 0.4632 -0.7571 3.3352 H 1 <0> 0.4486 42 H25 -1.0323 -0.6993 2.6099 H 1 <0> 0.4462 43 N2 -0.7445 1.6108 -3.6771 N.4 1 <0> -0.6491 44 H26 -0.7182 2.6372 -3.6694 H 1 <0> 0.4429 45 N3 -0.0615 -0.3990 2.5389 N.4 1 <0> -0.6323 46 H27 0.3434 -0.7761 1.6739 H 1 <0> 0.4402 @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 11 1 8 4 5 1 9 4 23 1 10 4 24 1 11 5 10 ar 12 5 6 ar 13 6 7 ar 14 6 25 1 15 7 8 ar 16 7 26 1 17 8 9 ar 18 8 27 1 19 9 10 ar 20 9 28 1 21 10 29 1 22 11 12 am 23 11 30 1 24 12 13 2 25 12 14 1 26 14 15 1 27 14 16 1 28 14 45 1 29 16 17 1 30 16 31 1 31 16 32 1 32 17 18 1 33 17 33 1 34 17 34 1 35 18 19 1 36 18 35 1 37 18 36 1 38 19 37 1 39 19 38 1 40 19 43 1 41 39 43 1 42 40 43 1 43 41 45 1 44 42 45 1 45 43 44 1 46 45 46 1 @MOLECULE ZINC03650334 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> -0.1071 3 C3 0.0055 -0.6709 -1.1857 C.ar 1 <0> -0.0092 4 C4 0.0245 -2.0794 -1.2010 C.ar 1 <0> 0.0158 5 C5 0.0399 -2.7830 0.0248 C.ar 1 <0> 0.1893 6 C6 0.0360 -2.0753 1.2236 C.ar 1 <0> -0.1642 7 C7 0.0229 -0.6981 1.2072 C.ar 1 <0> 0.0130 8 C8 0.0249 0.0638 2.5074 C.3 1 <0> -0.1319 9 N1 0.0577 -4.1618 0.0359 N.pl3 1 <0> -0.4362 10 C9 0.0606 -4.8214 -1.1563 C.2 1 <0> 0.4467 11 N2 0.0765 -6.1417 -1.2331 N.2 1 <0> -0.5981 12 C10 0.0788 -6.7708 -2.4056 C.2 1 <0> 0.6835 13 O1 0.0937 -7.9892 -2.4003 O.2 1 <0> -0.5059 14 N3 0.0651 -6.1474 -3.5924 N.am 1 <0> -0.6816 15 H1 0.0672 -6.6747 -4.4065 H 1 <0> 0.4281 16 C11 0.0480 -4.7969 -3.6768 C.2 1 <0> 0.5862 17 O2 0.0361 -4.2291 -4.7517 O.2 1 <0> -0.4574 18 C12 0.0451 -4.0410 -2.4046 C.2 1 <0> 0.0258 19 N4 0.0273 -2.7330 -2.3704 N.2 1 <0> -0.2976 20 C13 0.0735 -4.9006 1.3009 C.3 1 <0> 0.0645 21 C14 -1.3633 -5.1763 1.7485 C.3 1 <0> 0.0668 22 H2 -1.8734 -5.7681 0.9885 H 1 <0> 0.1298 23 C15 -1.3467 -5.9479 3.0696 C.3 1 <0> 0.0500 24 H3 -0.9006 -6.9297 2.9114 H 1 <0> 0.1218 25 C16 -2.7792 -6.1150 3.5806 C.3 1 <0> 0.0872 26 H4 -3.2253 -5.1331 3.7389 H 1 <0> 0.1128 27 C17 -2.7626 -6.8865 4.9017 C.3 1 <0> 0.0450 28 O3 -4.0861 -6.9418 5.4377 O.3 1 <0> -0.5646 29 O4 -3.5476 -6.8376 2.6166 O.3 1 <0> -0.5400 30 O5 -0.5783 -5.2252 4.0337 O.3 1 <0> -0.5466 31 O6 -2.0520 -3.9373 1.9291 O.3 1 <0> -0.5388 32 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0789 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> 0.1548 36 H9 0.0477 -2.6050 2.1647 H 1 <0> 0.1415 37 H10 -1.0022 0.2336 2.8306 H 1 <0> 0.0895 38 H11 0.5538 -0.5132 3.2659 H 1 <0> 0.0781 39 H12 0.5244 1.0223 2.3661 H 1 <0> 0.0839 40 H13 0.5989 -5.8456 1.1631 H 1 <0> 0.1295 41 H14 0.5836 -4.3087 2.0609 H 1 <0> 0.1123 42 H15 -2.3989 -7.8991 4.7266 H 1 <0> 0.0499 43 H16 -2.1049 -6.3816 5.6092 H 1 <0> 0.0631 44 H17 -4.1510 -7.4175 6.2771 H 1 <0> 0.3824 45 H18 -3.2076 -7.7226 2.4259 H 1 <0> 0.3761 46 H19 -0.9183 -4.3403 4.2243 H 1 <0> 0.3750 47 H20 -1.6526 -3.3583 2.5927 H 1 <0> 0.3652 @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 ZINC19632927 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0455 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.3894 3 C2 0.6881 -0.4775 -1.2074 C.3 1 <0> -0.0008 4 C3 0.6925 -2.0076 -1.2257 C.3 1 <0> 0.0269 5 N2 1.3783 -2.5070 -0.0254 N.3 1 <0> -0.5225 6 C4 0.7172 -2.0206 1.1938 C.3 1 <0> 0.0161 7 C5 0.7125 -0.4904 1.1921 C.3 1 <0> 0.0015 8 C6 1.4533 -3.9741 -0.0341 C.3 1 <0> 0.0426 9 C7 2.3669 -4.4368 1.0715 C.2 1 <0> 0.5351 10 O1 2.9027 -3.6245 1.7954 O.2 1 <0> -0.4900 11 N3 2.5885 -5.7534 1.2559 N.am 1 <0> -0.5088 12 C8 3.4268 -6.1930 2.2788 C.ar 1 <0> 0.1626 13 C9 4.7558 -5.7953 2.3068 C.ar 1 <0> -0.1029 14 C10 5.5974 -6.2612 3.2975 C.ar 1 <0> -0.0752 15 C11 5.1221 -7.1293 4.2666 C.ar 1 <0> -0.1148 16 C12 3.8013 -7.5220 4.2622 C.ar 1 <0> -0.0472 17 C13 2.9321 -7.0440 3.2767 C.ar 1 <0> -0.1388 18 C14 1.5076 -7.3936 3.3274 C.2 1 <0> 0.5693 19 O2 0.9941 -7.4628 4.4272 O.2 1 <0> -0.5115 20 N4 0.7308 -7.6402 2.2834 N.am 1 <0> -0.6546 21 C15 1.1049 -7.6466 0.9429 C.ar 1 <0> 0.1116 22 C16 1.9766 -6.6982 0.4280 C.ar 1 <0> 0.3036 23 N5 2.2523 -6.6867 -0.8690 N.ar 1 <0> -0.4707 24 C17 1.7527 -7.5835 -1.6967 C.ar 1 <0> 0.1138 25 C18 0.9140 -8.5804 -1.2402 C.ar 1 <0> -0.1334 26 C19 0.5835 -8.6183 0.0940 C.ar 1 <0> -0.0812 27 H1 1.0047 1.8421 0.0024 H 1 <0> 0.1237 28 H2 -0.5450 1.8259 -0.8730 H 1 <0> 0.1244 29 H3 -0.5280 1.8163 0.9069 H 1 <0> 0.1243 30 H4 0.1675 -0.1052 -2.0897 H 1 <0> 0.1384 31 H5 1.7147 -0.1111 -1.2098 H 1 <0> 0.1397 32 H6 -0.3339 -2.3742 -1.2371 H 1 <0> 0.0623 33 H7 1.2146 -2.3592 -2.1156 H 1 <0> 0.1270 34 H8 -0.3088 -2.3874 1.2222 H 1 <0> 0.0573 35 H9 1.2573 -2.3817 2.0691 H 1 <0> 0.1369 36 H10 1.7390 -0.1239 1.1774 H 1 <0> 0.1407 37 H11 0.2100 -0.1276 2.0887 H 1 <0> 0.1368 38 H12 0.4575 -4.3897 0.1196 H 1 <0> 0.0732 39 H13 1.8441 -4.3122 -0.9938 H 1 <0> 0.1348 40 H14 5.1327 -5.1207 1.5523 H 1 <0> 0.1352 41 H15 6.6308 -5.9477 3.3166 H 1 <0> 0.1412 42 H16 5.7903 -7.5006 5.0294 H 1 <0> 0.1426 43 H17 3.4373 -8.1998 5.0202 H 1 <0> 0.1436 44 H18 -0.1996 -7.8381 2.4737 H 1 <0> 0.4153 45 H19 2.0029 -7.5372 -2.7463 H 1 <0> 0.1750 46 H20 0.5246 -9.3217 -1.9223 H 1 <0> 0.1560 47 H21 -0.0739 -9.3867 0.4732 H 1 <0> 0.1543 48 H22 -0.9446 -0.3531 0.0097 H 1 <0> 0.4216 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 7 1 6 2 3 1 7 2 48 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 8 1 16 6 7 1 17 6 34 1 18 6 35 1 19 7 36 1 20 7 37 1 21 8 9 1 22 8 38 1 23 8 39 1 24 9 10 2 25 9 11 am 26 11 22 1 27 11 12 1 28 12 17 ar 29 12 13 ar 30 13 14 ar 31 13 40 1 32 14 15 ar 33 14 41 1 34 15 16 ar 35 15 42 1 36 16 17 ar 37 16 43 1 38 17 18 1 39 18 19 2 40 18 20 am 41 20 21 1 42 20 44 1 43 21 26 ar 44 21 22 ar 45 22 23 ar 46 23 24 ar 47 24 25 ar 48 24 45 1 49 25 26 ar 50 25 46 1 51 26 47 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 ZINC18167382 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3296 -0.7476 -0.1190 C.3 1 <0> -0.1651 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0775 3 C3 -0.2624 1.4966 0.1400 C.3 1 <0> -0.1630 4 C4 0.7554 -0.5047 1.2360 C.3 1 <0> -0.1065 5 C5 2.1817 0.0062 1.1579 C.2 1 <0> 0.5439 6 O1 2.8944 -0.2612 0.2143 O.2 1 <0> -0.4601 7 N1 2.6278 0.7692 2.1782 N.am 1 <0> -0.6675 8 C6 1.8542 1.0729 3.2266 C.2 1 <0> 0.7177 9 O2 2.3364 1.7658 4.1002 O.2 1 <0> -0.5237 10 N2 0.5881 0.6696 3.3830 N.am 1 <0> -0.6661 11 C7 -0.0345 -0.1021 2.4669 C.2 1 <0> 0.5479 12 O3 -1.1823 -0.4603 2.6223 O.2 1 <0> -0.4569 13 C8 0.7976 -2.0330 1.1763 C.3 1 <0> -0.0788 14 C9 1.5343 -2.5625 2.3796 C.2 1 <0> -0.1916 15 C10 0.9615 -3.4418 3.1638 C.2 1 <0> -0.1583 16 H1 -1.9300 -0.5650 0.7721 H 1 <0> 0.0832 17 H2 -1.8663 -0.3909 -0.9981 H 1 <0> 0.0663 18 H3 -1.1412 -1.8167 -0.2174 H 1 <0> 0.0659 19 H4 0.6025 -0.1867 -0.8892 H 1 <0> 0.1028 20 H5 -0.9442 1.6703 0.9725 H 1 <0> 0.0600 21 H6 0.6778 2.0156 0.3261 H 1 <0> 0.0526 22 H7 -0.7093 1.8729 -0.7802 H 1 <0> 0.0778 23 H8 3.5366 1.1072 2.1505 H 1 <0> 0.4360 24 H9 0.1032 0.9395 4.1786 H 1 <0> 0.4358 25 H10 -0.2196 -2.4247 1.1717 H 1 <0> 0.1057 26 H11 1.3121 -2.3471 0.2681 H 1 <0> 0.1043 27 H12 2.5346 -2.2172 2.5955 H 1 <0> 0.1069 28 H13 -0.0388 -3.7871 2.9479 H 1 <0> 0.1042 29 H14 1.4894 -3.8212 4.0261 H 1 <0> 0.1038 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 19 1 8 3 20 1 9 3 21 1 10 3 22 1 11 4 11 1 12 4 5 1 13 4 13 1 14 5 6 2 15 5 7 am 16 7 8 am 17 7 23 1 18 8 9 2 19 8 10 am 20 10 11 am 21 10 24 1 22 11 12 2 23 13 14 1 24 13 25 1 25 13 26 1 26 14 15 2 27 14 27 1 28 15 28 1 29 15 29 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 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 ZINC00000070 32 34 0 0 0 SMALL USER_CHARGES 2-[2-(4-chlorophenyl)benzooxazol-5-yl]propanoic acid @ATOM 1 C1 4.8099 -3.2890 1.1871 C.3 1 <0> -0.1207 2 C2 3.9269 -3.1363 -0.0530 C.3 1 <0> -0.1047 3 H1 3.1591 -3.9101 -0.0498 H 1 <0> 0.0821 4 C3 3.2722 -1.7790 -0.0395 C.ar 1 <0> -0.0319 5 C4 4.0573 -0.6353 -0.0409 C.ar 1 <0> -0.0395 6 C5 3.4735 0.6146 -0.0282 C.ar 1 <0> -0.1054 7 C6 2.0923 0.7320 -0.0140 C.ar 1 <0> 0.0070 8 C7 1.2935 -0.4231 -0.0126 C.ar 1 <0> 0.0176 9 C8 1.8991 -1.6821 -0.0255 C.ar 1 <0> -0.0672 10 N1 0.0021 -0.0041 0.0020 N.2 1 <0> -0.4554 11 C9 -0.0157 1.3047 0.0092 C.2 1 <0> 0.2590 12 O1 1.2429 1.7833 -0.0002 O.3 1 <0> -0.2117 13 C10 -1.2380 2.1355 0.0197 C.ar 1 <0> -0.0085 14 C11 -2.4962 1.5308 0.0168 C.ar 1 <0> -0.0570 15 C12 -3.6332 2.3113 0.0325 C.ar 1 <0> -0.1116 16 C13 -3.5285 3.6922 0.0390 C.ar 1 <0> -0.0206 17 C14 -2.2830 4.2978 0.0366 C.ar 1 <0> -0.1117 18 C15 -1.1388 3.5279 0.0268 C.ar 1 <0> -0.0747 19 Cl1 -4.9643 4.6680 0.0508 Cl 1 <0> -0.0660 20 C16 4.7732 -3.2736 -1.2923 C.2 1 <0> 0.4695 21 O2 4.8382 -2.3627 -2.0835 O.co2 1 <0> -0.6301 22 H2 5.5777 -2.5153 1.1839 H 1 <0> 0.0496 23 H3 4.1977 -3.1898 2.0835 H 1 <0> 0.0446 24 H4 5.2834 -4.2708 1.1774 H 1 <0> 0.0672 25 H5 5.1336 -0.7240 -0.0516 H 1 <0> 0.1403 26 H6 4.0916 1.5002 -0.0290 H 1 <0> 0.1323 27 H7 1.2924 -2.5757 -0.0242 H 1 <0> 0.1323 28 H8 -2.5791 0.4541 0.0064 H 1 <0> 0.1505 29 H9 -4.6072 1.8447 0.0347 H 1 <0> 0.1432 30 H10 -2.2076 5.3752 0.0421 H 1 <0> 0.1417 31 H11 -0.1681 4.0012 0.0242 H 1 <0> 0.1430 32 O3 5.4549 -4.4078 -1.5173 O.co2 1 <0> -0.7632 @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 20 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 25 1 12 6 7 ar 13 6 26 1 14 7 12 1 15 7 8 ar 16 8 9 ar 17 8 10 1 18 9 27 1 19 10 11 2 20 11 12 1 21 11 13 1 22 13 18 ar 23 13 14 ar 24 14 15 ar 25 14 28 1 26 15 16 ar 27 15 29 1 28 16 17 ar 29 16 19 1 30 17 18 ar 31 17 30 1 32 18 31 1 33 20 21 2 34 20 32 1 @MOLECULE ZINC00000095 41 42 0 0 0 SMALL USER_CHARGES 2-[(4-bromophenyl)-phenyl-methoxy]-N,N-dimethyl-ethanamine @ATOM 1 C1 0.7152 3.4993 -1.5012 C.3 1 <0> -0.0475 2 C2 -1.5606 3.5978 -2.3221 C.3 1 <0> -0.0425 3 C3 -0.7527 1.5927 -1.2315 C.3 1 <0> 0.0026 4 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0258 5 O1 -0.6816 1.5467 1.1837 O.3 1 <0> -0.3850 6 C5 -0.0679 1.1266 2.4039 C.3 1 <0> 0.1888 7 H1 1.0052 1.0126 2.2505 H 1 <0> 0.0870 8 C6 -0.6566 -0.1922 2.8343 C.ar 1 <0> -0.1264 9 C7 -1.9932 -0.4602 2.6049 C.ar 1 <0> -0.0944 10 C8 -2.5322 -1.6717 2.9957 C.ar 1 <0> -0.1202 11 C9 -1.7368 -2.6115 3.6241 C.ar 1 <0> -0.1063 12 C10 -0.4014 -2.3415 3.8582 C.ar 1 <0> -0.1154 13 C11 0.1386 -1.1317 3.4635 C.ar 1 <0> -0.1060 14 C12 -0.3156 2.1599 3.4726 C.ar 1 <0> -0.0808 15 C13 -1.5466 2.7830 3.5591 C.ar 1 <0> -0.0889 16 C14 -1.7758 3.7273 4.5421 C.ar 1 <0> -0.0917 17 C15 -0.7699 4.0564 5.4327 C.ar 1 <0> -0.0823 18 C16 0.4633 3.4365 5.3424 C.ar 1 <0> -0.0864 19 C17 0.6900 2.4885 4.3624 C.ar 1 <0> -0.0997 20 Br1 -1.0804 5.3540 6.7728 Br 1 <0> -0.0352 21 H2 1.0839 3.0928 -2.4430 H 1 <0> 0.1241 22 H3 0.7481 4.5882 -1.5378 H 1 <0> 0.1238 23 H4 1.3409 3.1441 -0.6824 H 1 <0> 0.1195 24 H5 -2.5894 3.3142 -2.1000 H 1 <0> 0.1220 25 H6 -1.4794 4.6846 -2.3412 H 1 <0> 0.1228 26 H7 -1.2743 3.1949 -3.2936 H 1 <0> 0.1232 27 H8 -0.2958 1.1691 -2.1259 H 1 <0> 0.1448 28 H9 -1.7985 1.2898 -1.1795 H 1 <0> 0.1382 29 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.0998 30 H11 1.0099 1.4631 0.0003 H 1 <0> 0.0774 31 H12 -2.6156 0.2756 2.1173 H 1 <0> 0.1230 32 H13 -3.5754 -1.8828 2.8125 H 1 <0> 0.1259 33 H14 -2.1585 -3.5570 3.9318 H 1 <0> 0.1273 34 H15 0.2200 -3.0757 4.3491 H 1 <0> 0.1282 35 H16 1.1819 -0.9207 3.6464 H 1 <0> 0.1228 36 H17 -2.3306 2.5289 2.8611 H 1 <0> 0.1326 37 H18 -2.7390 4.2108 4.6124 H 1 <0> 0.1367 38 H19 1.2491 3.6935 6.0373 H 1 <0> 0.1393 39 H20 1.6529 2.0047 4.2916 H 1 <0> 0.1335 40 N1 -0.6782 3.0686 -1.2610 N.4 1 <0> -0.3985 41 H21 -0.9893 3.4364 -0.3542 H 1 <0> 0.4383 @BOND 1 1 21 1 2 1 22 1 3 1 23 1 4 1 40 1 5 2 24 1 6 2 25 1 7 2 26 1 8 2 40 1 9 3 4 1 10 3 27 1 11 3 28 1 12 3 40 1 13 4 5 1 14 4 29 1 15 4 30 1 16 5 6 1 17 6 7 1 18 6 8 1 19 6 14 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 33 1 28 12 13 ar 29 12 34 1 30 13 35 1 31 14 19 ar 32 14 15 ar 33 15 16 ar 34 15 36 1 35 16 17 ar 36 16 37 1 37 17 18 ar 38 17 20 1 39 18 19 ar 40 18 38 1 41 19 39 1 42 40 41 1 @MOLECULE ZINC03995599 78 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.6735 1.1423 4.1239 C.3 1 <0> -0.1945 2 C2 -4.8227 -0.3214 3.7040 C.3 1 <0> -0.0252 3 N1 -3.8668 -0.6226 2.6301 N.4 1 <0> -0.2565 4 C3 -4.0100 -2.0280 2.2269 C.3 1 <0> -0.0237 5 C4 -3.1315 -2.2999 1.0042 C.3 1 <0> -0.1952 6 C5 -4.1353 0.2473 1.4772 C.3 1 <0> -0.0322 7 C6 -5.5599 0.0034 0.9752 C.3 1 <0> 0.0949 8 N2 -5.8276 0.8710 -0.1745 N.am 1 <0> -0.7000 9 C7 -7.0281 0.8284 -0.7858 C.2 1 <0> 0.5181 10 O1 -7.8871 0.0714 -0.3838 O.2 1 <0> -0.4978 11 C8 -7.3013 1.7134 -1.9586 C.2 1 <0> 0.5180 12 O2 -6.4423 2.4705 -2.3606 O.2 1 <0> -0.4978 13 N3 -8.5017 1.6708 -2.5699 N.am 1 <0> -0.6999 14 C9 -8.7695 2.5384 -3.7196 C.3 1 <0> 0.0949 15 C10 -10.1940 2.2945 -4.2217 C.3 1 <0> -0.0322 16 N4 -10.4626 3.1645 -5.3745 N.4 1 <0> -0.2565 17 C11 -10.3193 4.5698 -4.9714 C.3 1 <0> -0.0252 18 C12 -11.3150 4.8835 -3.8528 C.3 1 <0> -0.1945 19 C13 -9.5066 2.8632 -6.4484 C.3 1 <0> -0.0238 20 C14 -9.5426 1.3653 -6.7580 C.3 1 <0> -0.1952 21 C15 -11.8303 2.9303 -5.8566 C.3 1 <0> 0.0329 22 C16 -12.1630 3.9335 -6.9308 C.ar 1 <0> -0.1447 23 C17 -12.7133 5.1548 -6.5897 C.ar 1 <0> -0.0924 24 C18 -13.0184 6.0750 -7.5749 C.ar 1 <0> -0.1044 25 C19 -12.7734 5.7746 -8.9021 C.ar 1 <0> -0.0701 26 C20 -12.2232 4.5540 -9.2443 C.ar 1 <0> -0.1000 27 C21 -11.9123 3.6346 -8.2580 C.ar 1 <0> -0.0263 28 Cl1 -11.2150 2.1037 -8.6866 Cl 1 <0> -0.0444 29 C22 -2.4990 -0.3885 3.1121 C.3 1 <0> 0.0329 30 C23 -2.2785 -1.1562 4.3900 C.ar 1 <0> -0.1448 31 C24 -2.5856 -0.5763 5.6067 C.ar 1 <0> -0.0925 32 C25 -2.3834 -1.2803 6.7788 C.ar 1 <0> -0.1044 33 C26 -1.8738 -2.5649 6.7353 C.ar 1 <0> -0.0701 34 C27 -1.5664 -3.1457 5.5196 C.ar 1 <0> -0.1001 35 C28 -1.7739 -2.4435 4.3454 C.ar 1 <0> -0.0263 36 Cl2 -1.3941 -3.1748 2.8175 Cl 1 <0> -0.0444 37 H1 -3.6587 1.3160 4.4816 H 1 <0> 0.0860 38 H2 -4.8728 1.7878 3.2685 H 1 <0> 0.0810 39 H3 -5.3829 1.3658 4.9208 H 1 <0> 0.1106 40 H4 -4.6235 -0.9669 4.5594 H 1 <0> 0.1355 41 H5 -5.8376 -0.4951 3.3463 H 1 <0> 0.1313 42 H6 -3.7005 -2.6748 3.0478 H 1 <0> 0.1331 43 H7 -5.0518 -2.2301 1.9780 H 1 <0> 0.1308 44 H8 -3.5207 -1.7496 0.1475 H 1 <0> 0.0783 45 H9 -2.1113 -1.9764 1.2107 H 1 <0> 0.0891 46 H10 -3.1366 -3.3672 0.7833 H 1 <0> 0.1070 47 H11 -4.0290 1.2901 1.7764 H 1 <0> 0.1420 48 H12 -3.4260 0.0238 0.6804 H 1 <0> 0.1425 49 H13 -5.6662 -1.0393 0.6760 H 1 <0> 0.0995 50 H14 -6.2692 0.2270 1.7720 H 1 <0> 0.0994 51 H15 -5.1410 1.4761 -0.4959 H 1 <0> 0.4218 52 H16 -9.1883 1.0657 -2.2486 H 1 <0> 0.4218 53 H17 -8.6632 3.5811 -3.4205 H 1 <0> 0.0994 54 H18 -8.0602 2.3149 -4.5165 H 1 <0> 0.0995 55 H19 -10.3003 1.2518 -4.5208 H 1 <0> 0.1425 56 H20 -10.9034 2.5180 -3.4248 H 1 <0> 0.1420 57 H21 -9.3044 4.7435 -4.6137 H 1 <0> 0.1313 58 H22 -10.5186 5.2153 -5.8268 H 1 <0> 0.1355 59 H23 -11.2087 5.9263 -3.5537 H 1 <0> 0.1106 60 H24 -12.3299 4.7098 -4.2105 H 1 <0> 0.0859 61 H25 -11.1157 4.2380 -2.9974 H 1 <0> 0.0810 62 H26 -9.7756 3.4256 -7.3426 H 1 <0> 0.1331 63 H27 -8.5026 3.1445 -6.1306 H 1 <0> 0.1308 64 H28 -8.9320 1.1613 -7.6375 H 1 <0> 0.1070 65 H29 -9.1509 0.8088 -5.9066 H 1 <0> 0.0782 66 H30 -10.5708 1.0587 -6.9504 H 1 <0> 0.0891 67 H31 -11.9040 1.9225 -6.2652 H 1 <0> 0.1411 68 H32 -12.5309 3.0388 -5.0286 H 1 <0> 0.1431 69 H33 -12.9053 5.3899 -5.5532 H 1 <0> 0.1463 70 H34 -13.4488 7.0290 -7.3079 H 1 <0> 0.1458 71 H35 -13.0124 6.4939 -9.6714 H 1 <0> 0.1486 72 H36 -12.0322 4.3193 -10.2810 H 1 <0> 0.1491 73 H37 -1.7860 -0.7240 2.3591 H 1 <0> 0.1411 74 H38 -2.3567 0.6760 3.2986 H 1 <0> 0.1431 75 H39 -2.9834 0.4272 5.6414 H 1 <0> 0.1464 76 H40 -2.6232 -0.8267 7.7292 H 1 <0> 0.1457 77 H41 -1.7157 -3.1144 7.6515 H 1 <0> 0.1486 78 H42 -1.1680 -4.1490 5.4857 H 1 <0> 0.1491 @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 6 1 10 3 29 1 11 4 5 1 12 4 42 1 13 4 43 1 14 5 44 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 am 24 8 51 1 25 9 10 2 26 9 11 1 27 11 12 2 28 11 13 am 29 13 14 1 30 13 52 1 31 14 15 1 32 14 53 1 33 14 54 1 34 15 16 1 35 15 55 1 36 15 56 1 37 16 17 1 38 16 19 1 39 16 21 1 40 17 18 1 41 17 57 1 42 17 58 1 43 18 59 1 44 18 60 1 45 18 61 1 46 19 20 1 47 19 62 1 48 19 63 1 49 20 64 1 50 20 65 1 51 20 66 1 52 21 22 1 53 21 67 1 54 21 68 1 55 22 27 ar 56 22 23 ar 57 23 24 ar 58 23 69 1 59 24 25 ar 60 24 70 1 61 25 26 ar 62 25 71 1 63 26 27 ar 64 26 72 1 65 27 28 1 66 29 30 1 67 29 73 1 68 29 74 1 69 30 35 ar 70 30 31 ar 71 31 32 ar 72 31 75 1 73 32 33 ar 74 32 76 1 75 33 34 ar 76 33 77 1 77 34 35 ar 78 34 78 1 79 35 36 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 ZINC00001067 38 39 0 0 0 SMALL USER_CHARGES 4-(3-chloro-4-cyclohexyl-phenyl)-4-oxo-butanoic acid @ATOM 1 C1 -2.5022 1.2147 0.0205 C.ar 1 <0> -0.0578 2 C2 -3.7021 1.8945 0.0304 C.ar 1 <0> -0.1189 3 C3 -3.7178 3.2780 0.0380 C.ar 1 <0> -0.0432 4 C4 -2.5301 3.9913 0.0362 C.ar 1 <0> -0.0471 5 C5 -1.3217 3.3251 0.0322 C.ar 1 <0> -0.0584 6 C6 -1.2988 1.9268 0.0187 C.ar 1 <0> -0.1531 7 C7 -0.0144 1.2083 0.0087 C.2 1 <0> 0.3926 8 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4501 9 C8 1.2803 1.9795 0.0005 C.3 1 <0> -0.1368 10 C9 2.4566 1.0012 -0.0160 C.3 1 <0> -0.1495 11 C10 3.7513 1.7724 -0.0242 C.2 1 <0> 0.4600 12 O2 3.7349 2.9805 -0.0176 O.co2 1 <0> -0.6429 13 Cl1 -2.5622 5.7270 0.0464 Cl 1 <0> -0.0628 14 C11 -5.0335 4.0128 0.0478 C.3 1 <0> -0.0594 15 C12 -5.8250 3.6249 1.2984 C.3 1 <0> -0.1096 16 C13 -7.1608 4.3709 1.3083 C.3 1 <0> -0.1191 17 C14 -7.9632 3.9966 0.0605 C.3 1 <0> -0.1205 18 C15 -7.1717 4.3845 -1.1901 C.3 1 <0> -0.1191 19 C16 -5.8359 3.6385 -1.2000 C.3 1 <0> -0.1096 20 H1 -2.4921 0.1348 0.0146 H 1 <0> 0.1390 21 H2 -4.6321 1.3455 0.0318 H 1 <0> 0.1347 22 H3 -0.3963 3.8819 0.0354 H 1 <0> 0.1491 23 H4 1.3177 2.5595 -0.8133 H 1 <0> 0.0908 24 H5 1.3381 2.6021 0.8933 H 1 <0> 0.1000 25 H6 2.4158 0.3691 0.8710 H 1 <0> 0.0702 26 H7 2.3988 0.3786 -0.9088 H 1 <0> 0.0700 27 H8 -4.8497 5.0872 0.0528 H 1 <0> 0.0911 28 H9 -6.0088 2.5505 1.2933 H 1 <0> 0.0652 29 H10 -5.2533 3.8915 2.1873 H 1 <0> 0.0648 30 H11 -6.9769 5.4452 1.3133 H 1 <0> 0.0626 31 H12 -7.7246 4.0945 2.1992 H 1 <0> 0.0627 32 H13 -8.9148 4.5280 0.0675 H 1 <0> 0.0602 33 H14 -8.1470 2.9222 0.0554 H 1 <0> 0.0615 34 H15 -6.9878 5.4589 -1.1851 H 1 <0> 0.0626 35 H16 -7.7433 4.1179 -2.0791 H 1 <0> 0.0627 36 H17 -5.2720 3.9149 -2.0910 H 1 <0> 0.0648 37 H18 -6.0197 2.5642 -1.2051 H 1 <0> 0.0652 38 O3 4.9227 1.1172 -0.0389 O.co2 1 <0> -0.7718 @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 14 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 22 1 12 6 7 1 13 7 8 2 14 7 9 1 15 9 10 1 16 9 23 1 17 9 24 1 18 10 11 1 19 10 25 1 20 10 26 1 21 11 12 2 22 11 38 1 23 14 19 1 24 14 15 1 25 14 27 1 26 15 16 1 27 15 28 1 28 15 29 1 29 16 17 1 30 16 30 1 31 16 31 1 32 17 18 1 33 17 32 1 34 17 33 1 35 18 19 1 36 18 34 1 37 18 35 1 38 19 36 1 39 19 37 1 @MOLECULE ZINC00000104 39 39 0 0 0 SMALL USER_CHARGES 2-(2-hydroxy-3-tert-butylamino-propoxy)benzonitrile @ATOM 1 C1 0.6762 4.0158 1.2665 C.3 1 <0> -0.1780 2 C2 1.3788 3.5031 0.0077 C.3 1 <0> 0.0586 3 C3 2.8278 3.9942 -0.0035 C.3 1 <0> -0.1784 4 C4 0.6524 4.0292 -1.2318 C.3 1 <0> -0.1785 5 C5 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0450 6 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0858 7 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1343 8 C7 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0275 9 O1 -1.4023 -1.9562 -0.2379 O.3 1 <0> -0.2965 10 C8 -2.5984 -2.5873 -0.3507 C.ar 1 <0> 0.1648 11 C9 -3.7759 -1.8556 -0.3360 C.ar 1 <0> -0.2106 12 C10 -4.9922 -2.4986 -0.4562 C.ar 1 <0> -0.0475 13 C11 -5.0468 -3.8770 -0.5816 C.ar 1 <0> -0.1465 14 C12 -3.8865 -4.6206 -0.5924 C.ar 1 <0> -0.0294 15 C13 -2.6491 -3.9823 -0.4769 C.ar 1 <0> -0.0514 16 C14 -1.4396 -4.7490 -0.4870 C.1 1 <0> 0.2519 17 N1 -0.4801 -5.3571 -0.4950 N.1 1 <0> -0.4030 18 O2 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5416 19 H2 1.1937 3.6410 2.1496 H 1 <0> 0.0831 20 H3 0.6905 5.1056 1.2722 H 1 <0> 0.1069 21 H4 -0.3561 3.6659 1.2745 H 1 <0> 0.0799 22 H5 3.3283 3.6290 -0.9003 H 1 <0> 0.0832 23 H6 2.8421 5.0841 0.0022 H 1 <0> 0.1075 24 H7 3.3452 3.6194 0.8796 H 1 <0> 0.0832 25 H8 -0.3799 3.6793 -1.2239 H 1 <0> 0.0805 26 H9 0.6667 5.1191 -1.2261 H 1 <0> 0.1070 27 H10 1.1529 3.6639 -2.1286 H 1 <0> 0.0832 28 H11 -0.5459 1.8868 -0.8726 H 1 <0> 0.1468 29 H12 -0.5289 1.8773 0.9072 H 1 <0> 0.1411 30 H13 -1.9910 -0.2570 0.7794 H 1 <0> 0.0822 31 H14 -1.9069 -0.0999 -0.9916 H 1 <0> 0.0866 32 H15 -3.7418 -0.7809 -0.2345 H 1 <0> 0.1351 33 H16 -5.9065 -1.9236 -0.4483 H 1 <0> 0.1382 34 H17 -6.0030 -4.3712 -0.6709 H 1 <0> 0.1421 35 H18 -3.9338 -5.6952 -0.6896 H 1 <0> 0.1457 36 H19 0.1188 -0.2046 2.0138 H 1 <0> 0.3902 37 N2 1.3682 2.0280 -0.0001 N.4 1 <0> -0.5089 38 H20 1.8603 1.6814 0.8317 H 1 <0> 0.4367 39 H21 1.8443 1.6904 -0.8449 H 1 <0> 0.4330 @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 37 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 5 37 1 18 6 7 1 19 6 8 1 20 6 18 1 21 8 9 1 22 8 30 1 23 8 31 1 24 9 10 1 25 10 15 ar 26 10 11 ar 27 11 12 ar 28 11 32 1 29 12 13 ar 30 12 33 1 31 13 14 ar 32 13 34 1 33 14 15 ar 34 14 35 1 35 15 16 1 36 16 17 3 37 18 36 1 38 37 38 1 39 37 39 1 @MOLECULE ZINC00002276 41 41 0 0 0 SMALL USER_CHARGES 1-(2-chloro-5-methyl-phenoxy)-3-tert-butylamino-propan-2-ol @ATOM 1 C1 2.5424 -2.8010 -0.0368 C.3 1 <0> -0.1216 2 C2 1.2281 -2.0638 -0.0208 C.ar 1 <0> -0.0386 3 C3 0.0398 -2.7709 -0.0133 C.ar 1 <0> -0.1372 4 C4 -1.1677 -2.0980 0.0014 C.ar 1 <0> -0.0648 5 C5 -1.1897 -0.7157 0.0153 C.ar 1 <0> -0.0705 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1325 7 C7 1.2118 -0.6824 -0.0132 C.ar 1 <0> -0.2012 8 O1 -0.0164 1.3550 0.0095 O.3 1 <0> -0.2902 9 C8 1.2479 2.0211 0.0010 C.3 1 <0> 0.0283 10 C9 1.0269 3.5350 0.0112 C.3 1 <0> 0.0878 11 H1 0.3992 3.8048 0.8605 H 1 <0> 0.1347 12 C10 2.3763 4.2466 0.1279 C.3 1 <0> -0.0454 13 C11 3.4340 6.4108 0.3728 C.3 1 <0> 0.0586 14 C12 4.2779 6.1530 -0.8771 C.3 1 <0> -0.1781 15 C13 3.1657 7.9112 0.5064 C.3 1 <0> -0.1781 16 C14 4.1882 5.9156 1.6084 C.3 1 <0> -0.1786 17 O2 0.3831 3.9306 -1.2016 O.3 1 <0> -0.5410 18 Cl1 -2.7060 0.1291 0.0421 Cl 1 <0> -0.0497 19 H2 2.8687 -2.9842 0.9869 H 1 <0> 0.0793 20 H3 2.4193 -3.7521 -0.5547 H 1 <0> 0.0766 21 H4 3.2900 -2.1997 -0.5542 H 1 <0> 0.0687 22 H5 0.0551 -3.8508 -0.0193 H 1 <0> 0.1390 23 H6 -2.0945 -2.6526 0.0069 H 1 <0> 0.1456 24 H7 2.1405 -0.1311 -0.0187 H 1 <0> 0.1325 25 H8 1.8173 1.7310 0.8840 H 1 <0> 0.0823 26 H9 1.8003 1.7406 -0.8958 H 1 <0> 0.0781 27 H10 2.9063 3.8788 1.0065 H 1 <0> 0.1460 28 H11 2.9702 4.0479 -0.7642 H 1 <0> 0.1404 29 H12 3.7406 6.5058 -1.7574 H 1 <0> 0.0832 30 H13 5.2253 6.6854 -0.7921 H 1 <0> 0.1068 31 H14 4.4691 5.0841 -0.9723 H 1 <0> 0.0797 32 H15 2.5645 8.0948 1.3968 H 1 <0> 0.0832 33 H16 4.1130 8.4436 0.5914 H 1 <0> 0.1073 34 H17 2.6284 8.2640 -0.3739 H 1 <0> 0.0833 35 H18 4.3794 4.8467 1.5133 H 1 <0> 0.0802 36 H19 5.1356 6.4480 1.6935 H 1 <0> 0.1069 37 H20 3.5870 6.0993 2.4989 H 1 <0> 0.0833 38 H21 0.8861 3.7211 -2.0004 H 1 <0> 0.3897 39 N1 2.1477 5.6980 0.2583 N.4 1 <0> -0.5084 40 H22 1.5848 5.8781 1.0979 H 1 <0> 0.4329 41 H23 1.6449 6.0374 -0.5701 H 1 <0> 0.4366 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 22 1 9 4 5 ar 10 4 23 1 11 5 6 ar 12 5 18 1 13 6 7 ar 14 6 8 1 15 7 24 1 16 8 9 1 17 9 10 1 18 9 25 1 19 9 26 1 20 10 11 1 21 10 12 1 22 10 17 1 23 12 27 1 24 12 28 1 25 12 39 1 26 13 14 1 27 13 15 1 28 13 16 1 29 13 39 1 30 14 29 1 31 14 30 1 32 14 31 1 33 15 32 1 34 15 33 1 35 15 34 1 36 16 35 1 37 16 36 1 38 16 37 1 39 17 38 1 40 39 40 1 41 39 41 1 @MOLECULE ZINC08586064 57 60 0 0 0 SMALL USER_CHARGES (4S,4aS,5aS,6S,12aR)-4-dimethylamino-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide @ATOM 1 C1 2.0993 0.0373 0.4487 C.3 1 <0> -0.1854 2 C2 2.3861 1.4448 -0.0782 C.3 1 <0> 0.1839 3 C3 1.1289 2.2701 -0.0051 C.ar 1 <0> -0.0752 4 C4 -0.1046 1.6542 -0.0213 C.ar 1 <0> -0.1318 5 C5 -1.2633 2.4116 0.0238 C.ar 1 <0> -0.0741 6 C6 -1.1973 3.7896 0.0903 C.ar 1 <0> -0.1467 7 C7 0.0353 4.4257 0.1078 C.ar 1 <0> 0.1638 8 C8 1.2077 3.6615 0.0660 C.ar 1 <0> -0.1679 9 C9 2.5569 4.3180 0.0736 C.2 1 <0> 0.4300 10 O1 2.6734 5.5141 -0.1244 O.2 1 <0> -0.4108 11 C10 3.7003 3.5138 0.3527 C.2 1 <0> -0.2126 12 C11 4.9164 4.0606 0.2425 C.2 1 <0> 0.1227 13 C12 6.1892 3.3364 0.5308 C.3 1 <0> 0.1908 14 C13 5.9106 2.0398 1.3003 C.3 1 <0> -0.0935 15 H1 5.6081 2.2801 2.3196 H 1 <0> 0.1278 16 C14 4.7902 1.2987 0.5797 C.3 1 <0> -0.1191 17 C15 3.4882 2.0820 0.7657 C.3 1 <0> -0.0105 18 H2 3.1984 2.0512 1.8160 H 1 <0> 0.1053 19 C16 7.1904 1.2050 1.3316 C.3 1 <0> 0.0021 20 H3 7.3743 0.7850 0.3428 H 1 <0> 0.1847 21 C17 8.3533 2.0772 1.7308 C.2 1 <0> 0.4236 22 O2 9.4552 1.5821 1.8488 O.2 1 <0> -0.4264 23 C18 8.1805 3.5068 1.9780 C.2 1 <0> -0.3945 24 C19 7.1156 4.1737 1.3854 C.2 1 <0> 0.2467 25 O3 6.9194 5.4889 1.5609 O.3 1 <0> -0.4194 26 C20 9.1237 4.2319 2.8442 C.2 1 <0> 0.5892 27 O4 8.9206 5.3985 3.1221 O.2 1 <0> -0.5422 28 N1 10.2127 3.6033 3.3295 N.am 1 <0> -0.8290 29 C21 8.2028 -0.7812 2.2763 C.3 1 <0> -0.0598 30 C22 6.8159 0.6443 3.6571 C.3 1 <0> -0.0612 31 O5 6.8409 3.0157 -0.6999 O.3 1 <0> -0.5130 32 O6 4.9972 5.3463 -0.1544 O.3 1 <0> -0.4026 33 O7 0.1043 5.7795 0.1646 O.3 1 <0> -0.4836 34 O8 2.8192 1.3620 -1.4375 O.3 1 <0> -0.5450 35 H4 1.3226 -0.4269 -0.1591 H 1 <0> 0.0760 36 H5 3.0081 -0.5622 0.3968 H 1 <0> 0.0699 37 H6 1.7629 0.0984 1.4836 H 1 <0> 0.0757 38 H7 -0.1675 0.5773 -0.0738 H 1 <0> 0.1365 39 H8 -2.2254 1.9210 0.0111 H 1 <0> 0.1372 40 H9 -2.1059 4.3724 0.1246 H 1 <0> 0.1403 41 H10 4.6869 0.3066 1.0192 H 1 <0> 0.0822 42 H11 5.0159 1.2102 -0.4830 H 1 <0> 0.1215 43 H12 7.6353 5.8564 2.1545 H 1 <0> 0.4386 44 H13 10.3747 2.6730 3.1079 H 1 <0> 0.4120 45 H14 10.8344 4.0812 3.9004 H 1 <0> 0.4155 46 H15 9.1027 -0.2166 2.5204 H 1 <0> 0.1421 47 H16 8.0651 -1.5788 3.0063 H 1 <0> 0.1304 48 H17 8.3040 -1.2134 1.2807 H 1 <0> 0.1278 49 H18 5.9087 1.2485 3.6654 H 1 <0> 0.1274 50 H19 6.7075 -0.1835 4.3579 H 1 <0> 0.1399 51 H20 7.6655 1.2605 3.9513 H 1 <0> 0.1208 52 H21 7.0658 3.7868 -1.2384 H 1 <0> 0.4076 53 H22 5.9572 5.6234 -0.1932 H 1 <0> 0.3897 54 H23 0.1172 6.2094 -0.7015 H 1 <0> 0.4019 55 H24 2.1741 0.9548 -2.0317 H 1 <0> 0.3873 56 N2 7.0164 0.0999 2.2977 N.4 1 <0> -0.3835 57 H25 6.1894 -0.4478 2.0325 H 1 <0> 0.4370 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 17 1 6 2 3 1 7 2 34 1 8 3 8 ar 9 3 4 ar 10 4 5 ar 11 4 38 1 12 5 6 ar 13 5 39 1 14 6 7 ar 15 6 40 1 16 7 8 ar 17 7 33 1 18 8 9 1 19 9 10 2 20 9 11 1 21 11 17 1 22 11 12 2 23 12 13 1 24 12 32 1 25 13 24 1 26 13 14 1 27 13 31 1 28 14 15 1 29 14 16 1 30 14 19 1 31 16 17 1 32 16 41 1 33 16 42 1 34 17 18 1 35 19 20 1 36 19 21 1 37 19 56 1 38 21 22 2 39 21 23 1 40 23 24 2 41 23 26 1 42 24 25 1 43 25 43 1 44 26 27 2 45 26 28 am 46 28 44 1 47 28 45 1 48 29 46 1 49 29 47 1 50 29 48 1 51 29 56 1 52 30 49 1 53 30 50 1 54 30 51 1 55 30 56 1 56 31 52 1 57 32 53 1 58 33 54 1 59 34 55 1 60 56 57 1 @MOLECULE ZINC00491073 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0508 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.3695 3 C2 -1.3487 -0.4766 -0.1051 C.3 1 <0> -0.0209 4 C3 -1.4957 -1.8208 -0.7552 C.3 1 <0> -0.1240 5 C4 -1.1986 -2.9607 0.1979 C.3 1 <0> -0.0106 6 C5 -2.0769 -2.9074 1.4042 C.2 1 <0> -0.1408 7 C6 -2.9213 -3.8188 1.7532 C.2 1 <0> -0.1505 8 C7 -3.1380 -5.0863 0.9901 C.3 1 <0> 0.1315 9 H1 -4.2051 -5.3069 0.9636 H 1 <0> 0.0752 10 C8 -2.6198 -4.9844 -0.4299 C.3 1 <0> -0.1186 11 C9 -1.2869 -4.2969 -0.5425 C.3 1 <0> 0.0975 12 H2 -1.0674 -4.1273 -1.5966 H 1 <0> 0.0880 13 O1 -0.2232 -5.0787 0.0155 O.3 1 <0> -0.2581 14 C10 0.7233 -4.2458 0.5013 C.ar 1 <0> 0.0952 15 C11 0.2527 -2.9329 0.6428 C.ar 1 <0> -0.1178 16 C12 1.0216 -1.9269 1.1409 C.ar 1 <0> -0.1302 17 C13 2.3121 -2.2785 1.5668 C.ar 1 <0> -0.0934 18 C14 2.7995 -3.5564 1.4290 C.ar 1 <0> -0.1641 19 C15 2.0296 -4.5760 0.8827 C.ar 1 <0> 0.1377 20 O2 2.5209 -5.8345 0.7267 O.3 1 <0> -0.2954 21 C16 3.8668 -6.0626 1.1493 C.3 1 <0> 0.0215 22 C17 0.7068 -0.4603 1.1832 C.3 1 <0> 0.0520 23 O3 -2.4591 -6.1527 1.6564 O.3 1 <0> -0.5466 24 H3 1.0047 1.8421 0.0024 H 1 <0> 0.1273 25 H4 -0.5450 1.8259 -0.8730 H 1 <0> 0.1278 26 H5 -0.5280 1.8163 0.9069 H 1 <0> 0.1247 27 H6 -1.7753 -0.5300 0.8966 H 1 <0> 0.1288 28 H7 -1.9228 0.2491 -0.6812 H 1 <0> 0.1383 29 H8 -2.5166 -1.9252 -1.1226 H 1 <0> 0.1215 30 H9 -0.8106 -1.8805 -1.6009 H 1 <0> 0.0938 31 H10 -1.9990 -2.0352 2.0363 H 1 <0> 0.1089 32 H11 -3.5045 -3.6570 2.6477 H 1 <0> 0.1222 33 H12 -2.5282 -5.9902 -0.8398 H 1 <0> 0.1019 34 H13 -3.3468 -4.4337 -1.0268 H 1 <0> 0.1027 35 H14 2.9401 -1.5233 2.0159 H 1 <0> 0.1374 36 H15 3.8066 -3.7734 1.7533 H 1 <0> 0.1450 37 H16 4.5389 -5.4141 0.5873 H 1 <0> 0.0614 38 H17 3.9556 -5.8433 2.2133 H 1 <0> 0.0618 39 H18 4.1324 -7.1043 0.9696 H 1 <0> 0.1116 40 H19 1.6391 0.0971 1.2738 H 1 <0> 0.1432 41 H20 0.0917 -0.2576 2.0600 H 1 <0> 0.1319 42 H21 -2.7602 -6.3053 2.5625 H 1 <0> 0.3809 43 H22 0.5116 -0.3113 -0.8129 H 1 <0> 0.4218 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 22 1 6 2 3 1 7 2 43 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 11 1 15 5 15 1 16 5 6 1 17 6 7 2 18 6 31 1 19 7 8 1 20 7 32 1 21 8 9 1 22 8 10 1 23 8 23 1 24 10 11 1 25 10 33 1 26 10 34 1 27 11 12 1 28 11 13 1 29 13 14 1 30 14 19 ar 31 14 15 ar 32 15 16 ar 33 16 17 ar 34 16 22 1 35 17 18 ar 36 17 35 1 37 18 19 ar 38 18 36 1 39 19 20 1 40 20 21 1 41 21 37 1 42 21 38 1 43 21 39 1 44 22 40 1 45 22 41 1 46 23 42 1 @MOLECULE ZINC00000106 41 41 0 0 0 SMALL USER_CHARGES 1-(2-chloro-5-methyl-phenoxy)-3-tert-butylamino-propan-2-ol @ATOM 1 C1 -2.5589 3.8643 0.0472 C.3 1 <0> -0.1216 2 C2 -1.2414 3.1328 0.0307 C.ar 1 <0> -0.0386 3 C3 -1.2193 1.7503 0.0173 C.ar 1 <0> -0.1372 4 C4 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0648 5 C5 1.1755 1.7829 0.0004 C.ar 1 <0> -0.0705 6 C6 1.1553 3.1709 0.0081 C.ar 1 <0> 0.1325 7 C7 -0.0572 3.8443 0.0233 C.ar 1 <0> -0.2012 8 O1 2.3217 3.8688 0.0011 O.3 1 <0> -0.2901 9 C8 2.2247 5.2945 0.0097 C.3 1 <0> 0.0284 10 C9 3.6292 5.9013 0.0001 C.3 1 <0> 0.0876 11 H1 4.2042 5.4997 0.8345 H 1 <0> 0.1357 12 C10 3.5287 7.4220 0.1349 C.3 1 <0> -0.0456 13 C11 4.8197 9.4669 0.2536 C.3 1 <0> 0.0586 14 C12 4.1344 9.8371 1.5704 C.3 1 <0> -0.1786 15 C13 6.2398 10.0362 0.2401 C.3 1 <0> -0.1781 16 C14 4.0252 10.0504 -0.9165 C.3 1 <0> -0.1781 17 O2 4.2810 5.5741 -1.2288 O.3 1 <0> -0.5417 18 Cl1 2.6907 0.9359 -0.0180 Cl 1 <0> -0.0497 19 H2 -2.8863 4.0462 -0.9764 H 1 <0> 0.0793 20 H3 -3.3036 3.2599 0.5650 H 1 <0> 0.0766 21 H4 -2.4395 4.8160 0.5651 H 1 <0> 0.0687 22 H5 -2.1464 1.1963 0.0187 H 1 <0> 0.1390 23 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.1456 24 H7 -0.0756 4.9241 0.0289 H 1 <0> 0.1324 25 H8 1.6792 5.6268 -0.8736 H 1 <0> 0.0778 26 H9 1.6955 5.6173 0.9063 H 1 <0> 0.0826 27 H10 2.9537 7.8235 -0.6995 H 1 <0> 0.1398 28 H11 3.0314 7.6716 1.0722 H 1 <0> 0.1466 29 H12 4.7004 9.4214 2.4040 H 1 <0> 0.0834 30 H13 4.0918 10.9221 1.6654 H 1 <0> 0.1069 31 H14 3.1227 9.4316 1.5801 H 1 <0> 0.0803 32 H15 6.7281 9.7724 -0.6981 H 1 <0> 0.0832 33 H16 6.1972 11.1212 0.3350 H 1 <0> 0.1073 34 H17 6.8059 9.6205 1.0737 H 1 <0> 0.0832 35 H18 3.0135 9.6448 -0.9069 H 1 <0> 0.0798 36 H19 3.9826 11.1354 -0.8216 H 1 <0> 0.1069 37 H20 4.5135 9.7866 -1.8547 H 1 <0> 0.0830 38 H21 3.8237 5.9007 -2.0157 H 1 <0> 0.3892 39 N1 4.8862 7.9989 0.1248 N.4 1 <0> -0.5079 40 H22 5.3504 7.7571 -0.7585 H 1 <0> 0.4361 41 H23 5.4236 7.6140 0.9105 H 1 <0> 0.4332 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 22 1 9 4 5 ar 10 4 23 1 11 5 6 ar 12 5 18 1 13 6 7 ar 14 6 8 1 15 7 24 1 16 8 9 1 17 9 10 1 18 9 25 1 19 9 26 1 20 10 11 1 21 10 12 1 22 10 17 1 23 12 27 1 24 12 28 1 25 12 39 1 26 13 14 1 27 13 15 1 28 13 16 1 29 13 39 1 30 14 29 1 31 14 30 1 32 14 31 1 33 15 32 1 34 15 33 1 35 15 34 1 36 16 35 1 37 16 36 1 38 16 37 1 39 17 38 1 40 39 40 1 41 39 41 1 @MOLECULE ZINC00010164 31 33 0 0 0 SMALL USER_CHARGES methylBLAH @ATOM 1 C1 3.5684 2.1288 3.0535 C.3 1 <0> -0.1430 2 C2 3.2212 2.3738 1.5837 C.3 1 <0> 0.1404 3 H1 4.0914 2.2304 0.9432 H 1 <0> 0.1057 4 O1 2.1055 1.5479 1.1574 O.3 1 <0> -0.3470 5 C3 1.4316 2.0375 -0.0007 C.3 1 <0> 0.0998 6 C4 2.1304 1.5001 -1.2565 C.3 1 <0> -0.0267 7 C5 0.7371 -0.4822 -1.2534 C.3 1 <0> -0.0007 8 C6 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1341 9 C7 -0.0187 1.5292 0.0104 C.3 1 <0> -0.0864 10 C8 -0.7177 2.0191 -1.2633 C.3 1 <0> -0.1396 11 C9 0.0419 1.4868 -2.4817 C.3 1 <0> -0.0043 12 C10 1.3962 3.5845 -0.0927 C.3 1 <0> -0.0951 13 S1 2.4688 4.0443 1.3368 S.3 1 <0> -0.2796 14 H2 2.6669 2.2178 3.6596 H 1 <0> 0.0831 15 H3 3.9848 1.1278 3.1665 H 1 <0> 0.0870 16 H4 4.3010 2.8662 3.3815 H 1 <0> 0.0911 17 H5 2.9847 0.8895 -0.9641 H 1 <0> 0.1388 18 H6 2.4723 2.3353 -1.8678 H 1 <0> 0.1369 19 H7 1.6010 -1.0803 -0.9635 H 1 <0> 0.1290 20 H8 0.0637 -1.0866 -1.8612 H 1 <0> 0.1316 21 H9 0.5207 -0.3671 0.8893 H 1 <0> 0.1085 22 H10 -1.0199 -0.3831 -0.0043 H 1 <0> 0.1049 23 H11 -0.5361 1.8920 0.8986 H 1 <0> 0.1273 24 H12 -1.7429 1.6495 -1.2822 H 1 <0> 0.1126 25 H13 -0.7202 3.1089 -1.2821 H 1 <0> 0.1048 26 H14 0.4007 2.3237 -3.0809 H 1 <0> 0.1300 27 H15 -0.6229 0.8671 -3.0834 H 1 <0> 0.1344 28 H16 1.8243 3.9321 -1.0329 H 1 <0> 0.1121 29 H17 0.3825 3.9629 0.0390 H 1 <0> 0.1288 30 N1 1.1992 0.6731 -2.0529 N.4 1 <0> -0.3863 31 H18 1.6899 0.3269 -2.8856 H 1 <0> 0.4360 @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 5 1 9 5 9 1 10 5 6 1 11 5 12 1 12 6 17 1 13 6 18 1 14 6 30 1 15 7 8 1 16 7 19 1 17 7 20 1 18 7 30 1 19 8 9 1 20 8 21 1 21 8 22 1 22 9 10 1 23 9 23 1 24 10 11 1 25 10 24 1 26 10 25 1 27 11 26 1 28 11 27 1 29 11 30 1 30 12 13 1 31 12 28 1 32 12 29 1 33 30 31 1 @MOLECULE ZINC00057254 41 42 0 0 0 SMALL USER_CHARGES 1-(2-chlorophenyl)-3-dimethylamino-1-phenyl-propan-1-ol @ATOM 1 C1 1.6877 1.8892 -0.1300 C.3 1 <0> -0.0490 2 C2 -0.3126 1.8853 -1.4943 C.3 1 <0> -0.0423 3 C3 0.2578 -0.0642 -0.1764 C.3 1 <0> -0.0037 4 C4 0.6795 -0.5159 1.2233 C.3 1 <0> -0.1900 5 C5 0.6279 -2.0430 1.3034 C.3 1 <0> 0.2411 6 C6 1.0433 -2.4879 2.6820 C.ar 1 <0> -0.1298 7 C7 0.9918 -3.8271 3.0208 C.ar 1 <0> -0.0841 8 C8 1.3770 -4.2358 4.2839 C.ar 1 <0> -0.1169 9 C9 1.8051 -3.3042 5.2112 C.ar 1 <0> -0.1010 10 C10 1.8516 -1.9644 4.8741 C.ar 1 <0> -0.1214 11 C11 1.4705 -1.5563 3.6096 C.ar 1 <0> -0.1037 12 C12 1.5661 -2.6316 0.2816 C.ar 1 <0> -0.0874 13 C13 1.0679 -3.4070 -0.7487 C.ar 1 <0> -0.0839 14 C14 1.9278 -3.9431 -1.6887 C.ar 1 <0> -0.1130 15 C15 3.2878 -3.7129 -1.5933 C.ar 1 <0> -0.0950 16 C16 3.7876 -2.9422 -0.5608 C.ar 1 <0> -0.1087 17 C17 2.9267 -2.4009 0.3776 C.ar 1 <0> -0.0296 18 Cl1 3.5537 -1.4323 1.6746 Cl 1 <0> -0.0565 19 O1 -0.7039 -2.4890 1.0401 O.3 1 <0> -0.5429 20 H1 2.2923 1.4762 -0.9374 H 1 <0> 0.1241 21 H2 1.6956 2.9776 -0.1903 H 1 <0> 0.1253 22 H3 2.0994 1.5755 0.8293 H 1 <0> 0.1192 23 H4 -1.3550 1.5686 -1.5270 H 1 <0> 0.1225 24 H5 -0.2623 2.9736 -1.5257 H 1 <0> 0.1236 25 H6 0.2196 1.4721 -2.3512 H 1 <0> 0.1229 26 H7 -0.7581 -0.4044 -0.3773 H 1 <0> 0.1377 27 H8 0.9364 -0.4900 -0.9155 H 1 <0> 0.1314 28 H9 1.6954 -0.1757 1.4241 H 1 <0> 0.1093 29 H10 0.0009 -0.0901 1.9624 H 1 <0> 0.0992 30 H11 0.6538 -4.5545 2.2976 H 1 <0> 0.1242 31 H12 1.3410 -5.2826 4.5472 H 1 <0> 0.1277 32 H13 2.1035 -3.6232 6.1989 H 1 <0> 0.1272 33 H14 2.1860 -1.2366 5.5986 H 1 <0> 0.1249 34 H15 1.5068 -0.5095 3.3462 H 1 <0> 0.1168 35 H16 0.0061 -3.5909 -0.8213 H 1 <0> 0.1453 36 H17 1.5377 -4.5457 -2.4956 H 1 <0> 0.1361 37 H18 3.9596 -4.1351 -2.3259 H 1 <0> 0.1385 38 H19 4.8500 -2.7627 -0.4861 H 1 <0> 0.1393 39 H20 -1.3627 -2.1483 1.6605 H 1 <0> 0.3896 40 N1 0.2923 1.4125 -0.2313 N.4 1 <0> -0.3970 41 H21 -0.2466 1.7882 0.5578 H 1 <0> 0.4299 @BOND 1 1 20 1 2 1 21 1 3 1 22 1 4 1 40 1 5 2 23 1 6 2 24 1 7 2 25 1 8 2 40 1 9 3 4 1 10 3 26 1 11 3 27 1 12 3 40 1 13 4 5 1 14 4 28 1 15 4 29 1 16 5 6 1 17 5 12 1 18 5 19 1 19 6 11 ar 20 6 7 ar 21 7 8 ar 22 7 30 1 23 8 9 ar 24 8 31 1 25 9 10 ar 26 9 32 1 27 10 11 ar 28 10 33 1 29 11 34 1 30 12 17 ar 31 12 13 ar 32 13 14 ar 33 13 35 1 34 14 15 ar 35 14 36 1 36 15 16 ar 37 15 37 1 38 16 17 ar 39 16 38 1 40 17 18 1 41 19 39 1 42 40 41 1 @MOLECULE ZINC00000137 44 45 0 0 0 SMALL USER_CHARGES 2-[1-(4-chlorophenyl)-1-phenyl-ethoxy]-N,N-dimethyl-ethanamine @ATOM 1 C1 3.1278 1.0265 -1.5617 C.3 1 <0> -0.1830 2 C2 2.2026 1.2151 -0.3578 C.3 1 <0> 0.2204 3 C3 2.6656 2.3993 0.4510 C.ar 1 <0> -0.1228 4 C4 2.5429 2.3866 1.8278 C.ar 1 <0> -0.1067 5 C5 2.9716 3.4711 2.5701 C.ar 1 <0> -0.1174 6 C6 3.5148 4.5721 1.9347 C.ar 1 <0> -0.1073 7 C7 3.6327 4.5871 0.5575 C.ar 1 <0> -0.1123 8 C8 3.2079 3.5008 -0.1844 C.ar 1 <0> -0.1071 9 C9 0.7947 1.4548 -0.8388 C.ar 1 <0> -0.0777 10 C10 -0.2405 0.6713 -0.3640 C.ar 1 <0> -0.0877 11 C11 -1.5311 0.8870 -0.8091 C.ar 1 <0> -0.1107 12 C12 -1.7885 1.8945 -1.7218 C.ar 1 <0> -0.0279 13 C13 -0.7521 2.6786 -2.1963 C.ar 1 <0> -0.1036 14 C14 0.5389 2.4585 -1.7544 C.ar 1 <0> -0.0914 15 Cl1 -3.4101 2.1699 -2.2768 Cl 1 <0> -0.0562 16 O1 2.2344 0.0408 0.4559 O.3 1 <0> -0.3829 17 C15 3.5480 -0.3511 0.8597 C.3 1 <0> 0.0183 18 C16 3.4527 -1.5295 1.8309 C.3 1 <0> 0.0021 19 C17 3.8131 -3.3205 0.2418 C.3 1 <0> -0.0464 20 C18 2.3135 -3.6471 2.1146 C.3 1 <0> -0.0430 21 H1 3.1035 1.9222 -2.1823 H 1 <0> 0.0846 22 H2 4.1461 0.8531 -1.2137 H 1 <0> 0.0697 23 H3 2.7928 0.1700 -2.1467 H 1 <0> 0.0740 24 H4 2.1151 1.5279 2.3239 H 1 <0> 0.1228 25 H5 2.8798 3.4593 3.6461 H 1 <0> 0.1262 26 H6 3.8473 5.4206 2.5144 H 1 <0> 0.1278 27 H7 4.0570 5.4473 0.0611 H 1 <0> 0.1291 28 H8 3.3000 3.5124 -1.2604 H 1 <0> 0.1256 29 H9 -0.0401 -0.1124 0.3515 H 1 <0> 0.1329 30 H10 -2.3391 0.2717 -0.4418 H 1 <0> 0.1367 31 H11 -0.9517 3.4622 -2.9122 H 1 <0> 0.1402 32 H12 1.3480 3.0705 -2.1247 H 1 <0> 0.1328 33 H13 4.1240 -0.6483 -0.0167 H 1 <0> 0.0805 34 H14 4.0418 0.4866 1.3521 H 1 <0> 0.1037 35 H15 4.4511 -1.7960 2.1779 H 1 <0> 0.1450 36 H16 2.8347 -1.2485 2.6836 H 1 <0> 0.1373 37 H17 4.6739 -3.6664 0.8140 H 1 <0> 0.1242 38 H18 3.3401 -4.1694 -0.2518 H 1 <0> 0.1236 39 H19 4.1408 -2.6005 -0.5081 H 1 <0> 0.1191 40 H20 1.5064 -3.1840 2.6822 H 1 <0> 0.1220 41 H21 1.9308 -4.5189 1.5839 H 1 <0> 0.1229 42 H22 3.1063 -3.9558 2.7960 H 1 <0> 0.1232 43 N1 2.8269 -2.6708 1.1307 N.4 1 <0> -0.3987 44 H23 2.0436 -2.3254 0.5637 H 1 <0> 0.4380 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 9 1 7 2 16 1 8 3 8 ar 9 3 4 ar 10 4 5 ar 11 4 24 1 12 5 6 ar 13 5 25 1 14 6 7 ar 15 6 26 1 16 7 8 ar 17 7 27 1 18 8 28 1 19 9 14 ar 20 9 10 ar 21 10 11 ar 22 10 29 1 23 11 12 ar 24 11 30 1 25 12 13 ar 26 12 15 1 27 13 14 ar 28 13 31 1 29 14 32 1 30 16 17 1 31 17 18 1 32 17 33 1 33 17 34 1 34 18 35 1 35 18 36 1 36 18 43 1 37 19 37 1 38 19 38 1 39 19 39 1 40 19 43 1 41 20 40 1 42 20 41 1 43 20 42 1 44 20 43 1 45 43 44 1 @MOLECULE ZINC00000145 39 42 0 0 0 SMALL USER_CHARGES 2-(2,2-diphenylcyclopropyl)-4,5-dihydro-1H-imidazole @ATOM 1 C1 -2.9541 4.8998 3.1821 C.ar 1 <0> -0.0994 2 C2 -1.9652 5.1367 2.2457 C.ar 1 <0> -0.1138 3 C3 -2.2041 4.8811 0.9084 C.ar 1 <0> -0.1068 4 C4 -3.4318 4.3882 0.5074 C.ar 1 <0> -0.1041 5 C5 -4.4225 4.1563 1.4432 C.ar 1 <0> -0.1135 6 C6 -4.1821 4.4077 2.7810 C.ar 1 <0> -0.1115 7 C7 -3.6922 4.1096 -0.9505 C.3 1 <0> 0.0076 8 C8 -4.3785 2.7884 -1.3063 C.3 1 <0> -0.1190 9 C9 -2.8915 2.9842 -1.6087 C.3 1 <0> -0.1651 10 H1 -2.6029 3.1151 -2.6516 H 1 <0> 0.1652 11 C10 -1.9028 2.2391 -0.7494 C.cat 1 <0> 0.5443 12 C11 -0.9273 1.3323 1.0809 C.3 1 <0> 0.0501 13 C12 -0.0476 1.0206 -0.1468 C.3 1 <0> 0.0677 14 N1 -0.7797 1.6562 -1.2556 N.pl3 1 <0> -0.6627 15 C13 -4.0216 5.3144 -1.7938 C.ar 1 <0> -0.0661 16 C14 -3.6839 5.3331 -3.1341 C.ar 1 <0> -0.1174 17 C15 -3.9899 6.4364 -3.9087 C.ar 1 <0> -0.1118 18 C16 -4.6255 7.5247 -3.3407 C.ar 1 <0> -0.1058 19 C17 -4.9584 7.5082 -1.9992 C.ar 1 <0> -0.1115 20 C18 -4.6563 6.4031 -1.2257 C.ar 1 <0> -0.0960 21 H2 -2.7673 5.0988 4.2270 H 1 <0> 0.1357 22 H3 -1.0058 5.5211 2.5590 H 1 <0> 0.1338 23 H4 -1.4315 5.0662 0.1768 H 1 <0> 0.1251 24 H5 -5.3832 3.7754 1.1294 H 1 <0> 0.1377 25 H6 -4.9546 4.2223 3.5126 H 1 <0> 0.1383 26 H7 -5.0683 2.7910 -2.1503 H 1 <0> 0.1387 27 H8 -4.6416 2.1207 -0.4859 H 1 <0> 0.1166 28 H9 -1.2859 0.4104 1.5387 H 1 <0> 0.1278 29 H10 -0.3751 1.9309 1.8054 H 1 <0> 0.1272 30 H11 0.0292 -0.0555 -0.3025 H 1 <0> 0.1221 31 H12 0.9419 1.4638 -0.0343 H 1 <0> 0.1216 32 H13 -0.5088 1.6593 -2.1870 H 1 <0> 0.4571 33 H14 -3.1840 4.4843 -3.5770 H 1 <0> 0.1209 34 H15 -3.7301 6.4492 -4.9569 H 1 <0> 0.1297 35 H16 -4.8622 8.3878 -3.9452 H 1 <0> 0.1297 36 H17 -5.4550 8.3584 -1.5555 H 1 <0> 0.1297 37 H18 -4.9164 6.3901 -0.1775 H 1 <0> 0.1243 38 N2 -2.0541 2.1044 0.5197 N.pl3 1 <0> -0.6150 39 H19 -2.8414 2.4781 1.0627 H 1 <0> 0.4685 @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 9 1 14 7 8 1 15 7 15 1 16 8 9 1 17 8 26 1 18 8 27 1 19 9 10 1 20 9 11 1 21 11 14 1 22 11 38 2 23 12 13 1 24 12 28 1 25 12 29 1 26 12 38 1 27 13 14 1 28 13 30 1 29 13 31 1 30 14 32 1 31 15 20 ar 32 15 16 ar 33 16 17 ar 34 16 33 1 35 17 18 ar 36 17 34 1 37 18 19 ar 38 18 35 1 39 19 20 ar 40 19 36 1 41 20 37 1 42 38 39 1 @MOLECULE ZINC00001227 46 49 0 0 0 SMALL USER_CHARGES cyclopropylmethyl-dimethyl-BLAHol @ATOM 1 C1 -2.8937 3.1177 -0.0154 C.3 1 <0> -0.1710 2 C2 -2.8768 1.5893 0.0525 C.3 1 <0> -0.0920 3 H1 -3.8978 1.2117 0.1080 H 1 <0> 0.1208 4 C3 -2.0918 1.1364 1.2833 C.3 1 <0> 0.0367 5 H2 -2.5317 1.6199 2.1555 H 1 <0> 0.1312 6 C4 -2.2341 -0.3650 1.4630 C.3 1 <0> -0.0873 7 C5 -2.0782 -1.1066 0.1627 C.ar 1 <0> -0.1120 8 C6 -1.9486 -2.4901 0.2219 C.ar 1 <0> -0.0940 9 C7 -1.8202 -3.2332 -0.9314 C.ar 1 <0> -0.1362 10 C8 -1.8195 -2.5983 -2.1652 C.ar 1 <0> 0.1241 11 C9 -1.9424 -1.2201 -2.2247 C.ar 1 <0> -0.1391 12 C10 -2.0666 -0.4766 -1.0607 C.ar 1 <0> -0.0633 13 C11 -2.1833 1.0241 -1.1915 C.3 1 <0> -0.0187 14 C12 -0.7540 1.5935 -1.2339 C.3 1 <0> -0.1378 15 C13 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0066 16 C14 0.0320 1.1619 2.4253 C.3 1 <0> 0.0262 17 C15 1.3802 1.8839 2.4669 C.3 1 <0> -0.2121 18 C16 2.6442 1.0245 2.3978 C.3 1 <0> -0.1674 19 C17 2.2452 1.6939 3.7145 C.3 1 <0> -0.1490 20 C18 -2.9484 1.3951 -2.4635 C.3 1 <0> -0.1464 21 O1 -1.6985 -3.3241 -3.3078 O.3 1 <0> -0.4966 22 H3 -3.4350 3.4358 -0.9064 H 1 <0> 0.0885 23 H4 -3.3878 3.5153 0.8711 H 1 <0> 0.0754 24 H5 -1.8705 3.4908 -0.0592 H 1 <0> 0.0547 25 H6 -3.2188 -0.5804 1.8779 H 1 <0> 0.1210 26 H7 -1.4723 -0.7107 2.1617 H 1 <0> 0.0945 27 H8 -1.9482 -2.9866 1.1810 H 1 <0> 0.1318 28 H9 -1.7200 -4.3071 -0.8751 H 1 <0> 0.1368 29 H10 -1.9416 -0.7217 -3.1828 H 1 <0> 0.1378 30 H11 -0.7899 2.6829 -1.2231 H 1 <0> 0.0968 31 H12 -0.2455 1.2488 -2.1343 H 1 <0> 0.1131 32 H13 0.0021 -0.0041 0.0020 H 1 <0> 0.1335 33 H14 1.0099 1.4631 0.0003 H 1 <0> 0.1278 34 H15 -0.5513 1.4305 3.3061 H 1 <0> 0.1312 35 H16 0.1970 0.0845 2.4135 H 1 <0> 0.1317 36 H17 1.4067 2.8586 1.9798 H 1 <0> 0.1236 37 H18 2.5152 -0.0552 2.3228 H 1 <0> 0.1054 38 H19 3.5026 1.4338 1.8650 H 1 <0> 0.1098 39 H20 2.8411 2.5435 4.0480 H 1 <0> 0.1120 40 H21 1.8536 1.0548 4.5059 H 1 <0> 0.1074 41 H22 -2.4308 0.9861 -3.3312 H 1 <0> 0.0719 42 H23 -3.9564 0.9833 -2.4142 H 1 <0> 0.0706 43 H24 -3.0030 2.4802 -2.5511 H 1 <0> 0.0719 44 H25 -2.5422 -3.6147 -3.6804 H 1 <0> 0.4007 45 N1 -0.6906 1.6016 1.2236 N.4 1 <0> -0.3833 46 H26 -0.6863 2.6278 1.1910 H 1 <0> 0.4258 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 13 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 45 1 11 6 7 1 12 6 25 1 13 6 26 1 14 7 12 ar 15 7 8 ar 16 8 9 ar 17 8 27 1 18 9 10 ar 19 9 28 1 20 10 11 ar 21 10 21 1 22 11 12 ar 23 11 29 1 24 12 13 1 25 13 14 1 26 13 20 1 27 14 15 1 28 14 30 1 29 14 31 1 30 15 32 1 31 15 33 1 32 15 45 1 33 16 17 1 34 16 34 1 35 16 35 1 36 16 45 1 37 17 19 1 38 17 18 1 39 17 36 1 40 18 19 1 41 18 37 1 42 18 38 1 43 19 39 1 44 19 40 1 45 20 41 1 46 20 42 1 47 20 43 1 48 21 44 1 49 45 46 1 @MOLECULE ZINC00490791 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1441 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1174 3 C3 0.7074 -0.4901 -1.2379 C.2 1 <0> 0.4551 4 O1 1.1483 0.3055 -2.0332 O.2 1 <0> -0.5064 5 O2 0.8459 -1.8068 -1.4587 O.3 1 <0> -0.3399 6 C4 1.5252 -2.1962 -2.6541 C.3 1 <0> 0.0942 7 H1 1.3814 -1.4455 -3.4311 H 1 <0> 0.0859 8 C5 3.0354 -2.3950 -2.3728 C.3 1 <0> -0.1389 9 C6 3.3694 -3.8547 -2.7849 C.3 1 <0> -0.1132 10 C7 2.2709 -4.1840 -3.8020 C.3 1 <0> -0.0819 11 H2 2.4772 -3.6962 -4.7547 H 1 <0> 0.0780 12 C8 1.0194 -3.5538 -3.1309 C.3 1 <0> -0.0606 13 C9 -0.0861 -3.5374 -4.1692 C.3 1 <0> -0.1044 14 C10 -0.4251 -5.0008 -4.4934 C.3 1 <0> -0.1207 15 C11 0.7982 -5.7687 -4.9858 C.3 1 <0> -0.0689 16 H3 1.1108 -5.3598 -5.9466 H 1 <0> 0.0702 17 C12 1.9908 -5.6604 -4.0149 C.3 1 <0> -0.0747 18 H4 1.7328 -6.1312 -3.0663 H 1 <0> 0.0879 19 C13 3.2188 -6.3363 -4.6322 C.3 1 <0> -0.1122 20 C14 2.9479 -7.8357 -4.7733 C.3 1 <0> -0.0971 21 C15 1.6747 -8.0293 -5.5764 C.2 1 <0> -0.0210 22 C16 1.7057 -8.8993 -6.5858 C.2 1 <0> -0.2430 23 C17 0.5001 -9.1381 -7.3864 C.2 1 <0> 0.3880 24 O3 0.5586 -9.6016 -8.5062 O.2 1 <0> -0.4580 25 C18 -0.8232 -8.7757 -6.7410 C.3 1 <0> -0.1666 26 C19 -0.6877 -7.3586 -6.1858 C.3 1 <0> -0.1075 27 C20 0.4238 -7.2446 -5.1698 C.3 1 <0> -0.0237 28 C21 -0.0923 -7.7707 -3.8290 C.3 1 <0> -0.1489 29 C22 0.5944 -4.4002 -1.9293 C.3 1 <0> -0.1405 30 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0638 31 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0638 32 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0707 33 H8 0.5293 -0.3651 0.8851 H 1 <0> 0.1051 34 H9 -1.0205 -0.3814 0.0098 H 1 <0> 0.1050 35 H10 3.6221 -1.6948 -2.9675 H 1 <0> 0.0738 36 H11 3.2407 -2.2494 -1.3122 H 1 <0> 0.0732 37 H12 4.3539 -3.9086 -3.2495 H 1 <0> 0.0703 38 H13 3.3107 -4.5213 -1.9245 H 1 <0> 0.0734 39 H14 -0.9650 -3.0327 -3.7679 H 1 <0> 0.0662 40 H15 0.2574 -3.0276 -5.0693 H 1 <0> 0.0651 41 H16 -0.8101 -5.4838 -3.5953 H 1 <0> 0.0770 42 H17 -1.1941 -5.0248 -5.2655 H 1 <0> 0.0666 43 H18 3.4153 -5.9075 -5.6149 H 1 <0> 0.0661 44 H19 4.0831 -6.1814 -3.9864 H 1 <0> 0.0728 45 H20 3.7817 -8.3105 -5.2903 H 1 <0> 0.0773 46 H21 2.8276 -8.2798 -3.7851 H 1 <0> 0.0844 47 H22 2.6190 -9.4283 -6.8145 H 1 <0> 0.1337 48 H23 -1.6193 -8.8077 -7.4849 H 1 <0> 0.0925 49 H24 -1.0433 -9.4714 -5.9313 H 1 <0> 0.0998 50 H25 -0.5064 -6.6695 -7.0106 H 1 <0> 0.0700 51 H26 -1.6179 -7.0806 -5.6902 H 1 <0> 0.0814 52 H27 -0.9666 -7.1951 -3.5251 H 1 <0> 0.0706 53 H28 -0.3663 -8.8207 -3.9318 H 1 <0> 0.0586 54 H29 0.6884 -7.6711 -3.0749 H 1 <0> 0.0641 55 H30 -0.2193 -3.9012 -1.4029 H 1 <0> 0.0615 56 H31 0.2583 -5.3780 -2.2742 H 1 <0> 0.0657 57 H32 1.4414 -4.5243 -1.2545 H 1 <0> 0.0578 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 2 9 3 5 1 10 5 6 1 11 6 7 1 12 6 12 1 13 6 8 1 14 8 9 1 15 8 35 1 16 8 36 1 17 9 10 1 18 9 37 1 19 9 38 1 20 10 11 1 21 10 17 1 22 10 12 1 23 12 13 1 24 12 29 1 25 13 14 1 26 13 39 1 27 13 40 1 28 14 15 1 29 14 41 1 30 14 42 1 31 15 16 1 32 15 27 1 33 15 17 1 34 17 18 1 35 17 19 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 58 29 55 1 59 29 56 1 60 29 57 1 @MOLECULE ZINC03830863 55 57 0 0 0 SMALL USER_CHARGES 7-[3-(4-fluorophenyl)-1-isopropyl-indol-2-yl]-3,5-dihydroxy-hept-6-enoic acid @ATOM 1 C1 -2.9357 1.0368 -0.6744 C.3 1 <0> -0.1675 2 C2 -2.4644 2.0175 0.4013 C.3 1 <0> 0.1310 3 C3 -2.6463 1.3853 1.7827 C.3 1 <0> -0.1678 4 N1 -1.0490 2.3307 0.1902 N.pl3 1 <0> -0.4658 5 C4 -0.0259 1.4068 0.2003 C.ar 1 <0> 0.1054 6 C5 0.0032 0.0282 0.3911 C.ar 1 <0> -0.1281 7 C6 1.2036 -0.6459 0.3385 C.ar 1 <0> -0.1042 8 C7 2.3883 0.0356 0.0961 C.ar 1 <0> -0.1461 9 C8 2.3827 1.3888 -0.0945 C.ar 1 <0> -0.0712 10 C9 1.1775 2.0916 -0.0444 C.ar 1 <0> -0.0867 11 C10 0.8231 3.5091 -0.2015 C.2 1 <0> -0.1420 12 C11 -0.5473 3.5901 -0.0448 C.2 1 <0> 0.1442 13 C12 -1.3421 4.8229 -0.1217 C.2 1 <0> -0.1292 14 C13 -1.0595 5.8481 0.6790 C.2 1 <0> -0.1277 15 C14 -1.9459 7.0669 0.6842 C.3 1 <0> 0.1371 16 H1 -1.3853 7.9254 0.3144 H 1 <0> 0.1208 17 C15 -2.4222 7.3450 2.1113 C.3 1 <0> -0.1779 18 C16 -3.2188 8.6510 2.1377 C.3 1 <0> 0.1304 19 H2 -4.0300 8.5965 1.4116 H 1 <0> 0.1040 20 C17 -3.8001 8.8657 3.5366 C.3 1 <0> -0.1924 21 C18 -4.6846 10.0857 3.5312 C.2 1 <0> 0.4594 22 O1 -4.8348 10.7186 2.5130 O.co2 1 <0> -0.6228 23 O2 -2.3565 9.7417 1.8076 O.3 1 <0> -0.5425 24 O3 -3.0765 6.8371 -0.1590 O.3 1 <0> -0.5494 25 C19 1.7508 4.6288 -0.4746 C.ar 1 <0> -0.0070 26 C20 1.6864 5.3110 -1.6904 C.ar 1 <0> -0.0744 27 C21 2.5505 6.3572 -1.9379 C.ar 1 <0> -0.1502 28 C22 3.4884 6.7244 -0.9862 C.ar 1 <0> 0.0938 29 C23 3.5602 6.0470 0.2205 C.ar 1 <0> -0.1519 30 C24 2.6973 5.0027 0.4804 C.ar 1 <0> -0.0811 31 F1 4.3355 7.7468 -1.2356 F 1 <0> -0.1418 32 H3 -3.9888 0.8037 -0.5173 H 1 <0> 0.0763 33 H4 -2.8061 1.4872 -1.6585 H 1 <0> 0.0638 34 H5 -2.3479 0.1209 -0.6137 H 1 <0> 0.0656 35 H6 -3.0523 2.9334 0.3406 H 1 <0> 0.1015 36 H7 -2.3106 2.0840 2.5490 H 1 <0> 0.0645 37 H8 -3.6995 1.1522 1.9398 H 1 <0> 0.0765 38 H9 -2.0585 0.4694 1.8434 H 1 <0> 0.0654 39 H10 -0.9130 -0.5116 0.5796 H 1 <0> 0.1192 40 H11 1.2230 -1.7155 0.4869 H 1 <0> 0.1224 41 H12 3.3210 -0.5074 0.0576 H 1 <0> 0.1201 42 H13 3.3079 1.9130 -0.2833 H 1 <0> 0.1193 43 H14 -2.1557 4.8977 -0.8280 H 1 <0> 0.1344 44 H15 -0.1949 5.8065 1.3250 H 1 <0> 0.1204 45 H16 -3.0567 6.5255 2.4488 H 1 <0> 0.0721 46 H17 -1.5595 7.4323 2.7718 H 1 <0> 0.0733 47 H18 -4.3864 7.9930 3.8243 H 1 <0> 0.0687 48 H19 -2.9880 9.0088 4.2494 H 1 <0> 0.0641 49 H20 -1.6104 9.8503 2.4130 H 1 <0> 0.3572 50 H21 -3.6224 6.0861 0.1110 H 1 <0> 0.3687 51 H22 0.9585 5.0229 -2.4344 H 1 <0> 0.1302 52 H23 2.4985 6.8887 -2.8766 H 1 <0> 0.1349 53 H24 4.2932 6.3370 0.9587 H 1 <0> 0.1344 54 H25 2.7543 4.4752 1.4211 H 1 <0> 0.1306 55 O4 -5.3057 10.4694 4.6576 O.co2 1 <0> -0.7822 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 4 1 7 2 35 1 8 3 36 1 9 3 37 1 10 3 38 1 11 4 12 1 12 4 5 1 13 5 10 ar 14 5 6 ar 15 6 7 ar 16 6 39 1 17 7 8 ar 18 7 40 1 19 8 9 ar 20 8 41 1 21 9 10 ar 22 9 42 1 23 10 11 1 24 11 12 2 25 11 25 1 26 12 13 1 27 13 14 2 28 13 43 1 29 14 15 1 30 14 44 1 31 15 16 1 32 15 17 1 33 15 24 1 34 17 18 1 35 17 45 1 36 17 46 1 37 18 19 1 38 18 20 1 39 18 23 1 40 20 21 1 41 20 47 1 42 20 48 1 43 21 22 2 44 21 55 1 45 23 49 1 46 24 50 1 47 25 30 ar 48 25 26 ar 49 26 27 ar 50 26 51 1 51 27 28 ar 52 27 52 1 53 28 29 ar 54 28 31 1 55 29 30 ar 56 29 53 1 57 30 54 1 @MOLECULE ZINC00001266 29 30 0 0 0 SMALL USER_CHARGES 2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole @ATOM 1 C1 4.1034 2.3200 0.3487 C.3 1 <0> -0.2054 2 C2 3.6411 0.9109 -0.0278 C.3 1 <0> 0.1032 3 H1 4.0377 0.1941 0.6913 H 1 <0> 0.1257 4 C3 2.1352 0.8558 -0.0137 C.cat 1 <0> 0.5188 5 C4 -0.0188 1.5380 0.0105 C.3 1 <0> 0.0514 6 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0627 7 N1 1.4412 -0.3172 -0.0134 N.pl3 1 <0> -0.6515 8 O1 4.1174 0.5869 -1.3355 O.3 1 <0> -0.2943 9 C6 5.3343 -0.0137 -1.4180 C.ar 1 <0> 0.0860 10 C7 6.4826 0.7559 -1.5409 C.ar 1 <0> -0.0344 11 C8 7.7193 0.1426 -1.6183 C.ar 1 <0> -0.0880 12 C9 7.8117 -1.2365 -1.5856 C.ar 1 <0> -0.0762 13 C10 6.6690 -2.0060 -1.4689 C.ar 1 <0> -0.0884 14 C11 5.4301 -1.3979 -1.3850 C.ar 1 <0> -0.0363 15 Cl1 3.9958 -2.3649 -1.2379 Cl 1 <0> -0.0507 16 Cl2 6.3669 2.4874 -1.5898 Cl 1 <0> -0.0291 17 H2 3.7401 2.5671 1.3462 H 1 <0> 0.0923 18 H3 5.1926 2.3598 0.3385 H 1 <0> 0.1090 19 H4 3.7068 3.0367 -0.3704 H 1 <0> 0.0842 20 H5 -0.5209 1.9188 -0.8789 H 1 <0> 0.1332 21 H6 -0.5038 1.9091 0.9134 H 1 <0> 0.1329 22 H7 -0.4689 -0.4007 0.9014 H 1 <0> 0.1266 23 H8 -0.4887 -0.3911 -0.8910 H 1 <0> 0.1264 24 H9 1.8289 -1.2063 -0.0219 H 1 <0> 0.4537 25 H10 8.6137 0.7412 -1.7088 H 1 <0> 0.1559 26 H11 8.7784 -1.7137 -1.6510 H 1 <0> 0.1574 27 H12 6.7441 -3.0831 -1.4437 H 1 <0> 0.1551 28 N2 1.4051 1.9131 -0.0011 N.pl3 1 <0> -0.5982 29 H13 1.7614 2.8761 0.0006 H 1 <0> 0.4778 @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 8 1 8 4 7 1 9 4 28 2 10 5 6 1 11 5 20 1 12 5 21 1 13 5 28 1 14 6 7 1 15 6 22 1 16 6 23 1 17 7 24 1 18 8 9 1 19 9 14 ar 20 9 10 ar 21 10 11 ar 22 10 16 1 23 11 12 ar 24 11 25 1 25 12 13 ar 26 12 26 1 27 13 14 ar 28 13 27 1 29 14 15 1 30 28 29 1 @MOLECULE ZINC00000440 34 37 0 0 0 SMALL USER_CHARGES (4-chlorophenyl)BLAHol @ATOM 1 C1 -1.2154 1.7525 0.0173 C.ar 1 <0> -0.1039 2 C2 -1.2367 3.1359 0.0316 C.ar 1 <0> -0.0481 3 C3 -0.0518 3.8515 0.0237 C.ar 1 <0> -0.0772 4 C4 1.1538 3.1842 0.0082 C.ar 1 <0> -0.0817 5 C5 1.1839 1.7925 0.0004 C.ar 1 <0> -0.1222 6 C6 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.0339 7 C7 2.6036 1.3421 -0.0156 C.cat 1 <0> 0.5340 8 C8 4.7115 0.4696 -0.0405 C.3 1 <0> 0.0683 9 C9 4.8236 2.0056 -0.0333 C.3 1 <0> 0.0989 10 N1 3.4185 2.4456 -0.0175 N.pl3 1 <0> -0.5553 11 C10 2.5855 3.6542 -0.0030 C.3 1 <0> 0.4623 12 C11 2.8505 4.4797 -1.2356 C.ar 1 <0> -0.1411 13 C12 3.2377 3.8624 -2.4104 C.ar 1 <0> -0.0837 14 C13 3.4754 4.6185 -3.5428 C.ar 1 <0> -0.1025 15 C14 3.3366 5.9943 -3.4974 C.ar 1 <0> -0.0144 16 C15 2.9545 6.6119 -2.3199 C.ar 1 <0> -0.0978 17 C16 2.7116 5.8543 -1.1896 C.ar 1 <0> -0.0795 18 Cl1 3.6412 6.9451 -4.9175 Cl 1 <0> -0.0410 19 O1 2.8582 4.4237 1.1699 O.3 1 <0> -0.5345 20 H1 -2.1434 1.2001 0.0183 H 1 <0> 0.1551 21 H2 -2.1812 3.6594 0.0434 H 1 <0> 0.1556 22 H3 -0.0721 4.9313 0.0294 H 1 <0> 0.1495 23 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.1474 24 H5 5.1805 0.0484 0.8487 H 1 <0> 0.1323 25 H6 5.1638 0.0560 -0.9419 H 1 <0> 0.1327 26 H7 5.3444 2.3492 0.8605 H 1 <0> 0.1252 27 H8 5.3299 2.3587 -0.9316 H 1 <0> 0.1230 28 H9 3.3503 2.7889 -2.4446 H 1 <0> 0.1241 29 H10 3.7736 4.1358 -4.4617 H 1 <0> 0.1446 30 H11 2.8463 7.6859 -2.2837 H 1 <0> 0.1492 31 H12 2.4130 6.3364 -0.2705 H 1 <0> 0.1394 32 H13 2.3380 5.2360 1.2371 H 1 <0> 0.4120 33 N2 3.2644 0.2103 -0.0281 N.pl3 1 <0> -0.6111 34 H14 2.8340 -0.7219 -0.0291 H 1 <0> 0.4742 @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 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 23 1 13 7 10 1 14 7 33 2 15 8 9 1 16 8 24 1 17 8 25 1 18 8 33 1 19 9 10 1 20 9 26 1 21 9 27 1 22 10 11 1 23 11 12 1 24 11 19 1 25 12 17 ar 26 12 13 ar 27 13 14 ar 28 13 28 1 29 14 15 ar 30 14 29 1 31 15 16 ar 32 15 18 1 33 16 17 ar 34 16 30 1 35 17 31 1 36 19 32 1 37 33 34 1 @MOLECULE ZINC00000478 42 43 0 0 0 SMALL USER_CHARGES 3-(6-methoxy-2-naphthyl)-2,2-dimethyl-pentanoic acid @ATOM 1 C1 -0.0016 -5.2897 -2.5029 C.3 1 <0> -0.1488 2 C2 -0.6078 -5.4957 -1.1133 C.3 1 <0> -0.1227 3 C3 0.0375 -4.5214 -0.1258 C.3 1 <0> -0.0248 4 H1 1.1204 -4.6435 -0.1501 H 1 <0> 0.0755 5 C4 -0.3174 -3.1081 -0.5101 C.ar 1 <0> -0.0561 6 C5 -1.6490 -2.7770 -0.7545 C.ar 1 <0> -0.0877 7 C6 -2.0032 -1.5103 -1.1038 C.ar 1 <0> -0.1412 8 C7 -1.0139 -0.5185 -1.2202 C.ar 1 <0> -0.0176 9 C8 -1.3422 0.7992 -1.5790 C.ar 1 <0> -0.1532 10 C9 -0.3544 1.7365 -1.6831 C.ar 1 <0> 0.1142 11 C10 0.9810 1.4019 -1.4371 C.ar 1 <0> -0.2041 12 C11 1.3313 0.1352 -1.0879 C.ar 1 <0> -0.0547 13 C12 0.3403 -0.8552 -0.9713 C.ar 1 <0> -0.0806 14 C13 0.6672 -2.1740 -0.6128 C.ar 1 <0> -0.0497 15 O1 -0.6732 3.0109 -2.0307 O.3 1 <0> -0.3231 16 C14 0.4028 3.9466 -2.1235 C.3 1 <0> 0.0291 17 C15 -0.4768 -4.8106 1.2858 C.3 1 <0> -0.1011 18 C16 -1.9765 -4.5149 1.3527 C.3 1 <0> -0.1274 19 C17 -0.2313 -6.2818 1.6266 C.3 1 <0> -0.1226 20 C18 0.2519 -3.9375 2.2746 C.2 1 <0> 0.4729 21 O2 1.0961 -3.1634 1.8898 O.co2 1 <0> -0.6325 22 H2 -0.1838 -4.2663 -2.8307 H 1 <0> 0.0540 23 H3 1.0722 -5.4722 -2.4616 H 1 <0> 0.0504 24 H4 -0.4613 -5.9839 -3.2064 H 1 <0> 0.0459 25 H5 -0.4255 -6.5192 -0.7855 H 1 <0> 0.0654 26 H6 -1.6816 -5.3132 -1.1546 H 1 <0> 0.0616 27 H7 -2.4111 -3.5372 -0.6657 H 1 <0> 0.1241 28 H8 -3.0390 -1.2684 -1.2908 H 1 <0> 0.1199 29 H9 -2.3694 1.0686 -1.7758 H 1 <0> 0.1271 30 H10 1.7449 2.1603 -1.5253 H 1 <0> 0.1235 31 H11 2.3666 -0.1091 -0.9011 H 1 <0> 0.1282 32 H12 1.6946 -2.4451 -0.4197 H 1 <0> 0.1276 33 H13 0.0115 4.9233 -2.4081 H 1 <0> 0.0948 34 H14 0.9024 4.0227 -1.1577 H 1 <0> 0.0533 35 H15 1.1154 3.6075 -2.8754 H 1 <0> 0.0523 36 H16 -2.4881 -5.0487 0.5519 H 1 <0> 0.0429 37 H17 -2.3686 -4.8419 2.3157 H 1 <0> 0.0543 38 H18 -2.1410 -3.4435 1.2382 H 1 <0> 0.0550 39 H19 0.8212 -6.5197 1.4726 H 1 <0> 0.0438 40 H20 -0.4960 -6.4625 2.6684 H 1 <0> 0.0599 41 H21 -0.8443 -6.9113 0.9816 H 1 <0> 0.0442 42 O3 -0.0367 -4.0198 3.5829 O.co2 1 <0> -0.7720 @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 5 1 10 3 17 1 11 5 14 ar 12 5 6 ar 13 6 7 ar 14 6 27 1 15 7 8 ar 16 7 28 1 17 8 13 ar 18 8 9 ar 19 9 10 ar 20 9 29 1 21 10 11 ar 22 10 15 1 23 11 12 ar 24 11 30 1 25 12 13 ar 26 12 31 1 27 13 14 ar 28 14 32 1 29 15 16 1 30 16 33 1 31 16 34 1 32 16 35 1 33 17 18 1 34 17 19 1 35 17 20 1 36 18 36 1 37 18 37 1 38 18 38 1 39 19 39 1 40 19 40 1 41 19 41 1 42 20 21 2 43 20 42 1 @MOLECULE ZINC00001717 31 33 0 0 0 SMALL USER_CHARGES 2-(10-methylphenothiazin-2-yl)acetic acid @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0767 2 N1 -0.6984 1.5583 1.2133 N.pl3 1 <0> -0.5693 3 C2 -1.1863 0.5973 2.0950 C.ar 1 <0> 0.2035 4 C3 -0.6059 -0.6670 2.0979 C.ar 1 <0> -0.1692 5 C4 -1.0693 -1.6459 2.9561 C.ar 1 <0> -0.0815 6 C5 -2.1148 -1.3767 3.8188 C.ar 1 <0> -0.1494 7 C6 -2.6978 -0.1227 3.8265 C.ar 1 <0> -0.0610 8 C7 -2.2353 0.8661 2.9699 C.ar 1 <0> -0.1516 9 S1 -2.9812 2.4614 3.0024 S.3 1 <0> -0.0007 10 C8 -1.8134 3.4937 2.1819 C.ar 1 <0> -0.1696 11 C9 -0.8083 2.9345 1.3939 C.ar 1 <0> 0.1883 12 C10 0.1086 3.7692 0.7639 C.ar 1 <0> -0.1466 13 C11 0.0255 5.1403 0.9183 C.ar 1 <0> 0.0129 14 C12 -0.9701 5.6932 1.7005 C.ar 1 <0> -0.1304 15 C13 -1.8961 4.8706 2.3286 C.ar 1 <0> -0.0565 16 C14 1.0247 6.0352 0.2313 C.3 1 <0> -0.1340 17 C15 0.5082 6.4099 -1.1339 C.2 1 <0> 0.4666 18 O1 -0.5616 5.9931 -1.5104 O.co2 1 <0> -0.6285 19 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0830 20 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0661 21 H3 -0.5399 1.4469 -0.8751 H 1 <0> 0.0694 22 H4 0.2113 -0.8845 1.4261 H 1 <0> 0.1301 23 H5 -0.6131 -2.6248 2.9524 H 1 <0> 0.1261 24 H6 -2.4765 -2.1450 4.4862 H 1 <0> 0.1266 25 H7 -3.5148 0.0875 4.5008 H 1 <0> 0.1297 26 H8 0.8897 3.3439 0.1513 H 1 <0> 0.1254 27 H9 -1.0331 6.7650 1.8176 H 1 <0> 0.1271 28 H10 -2.6747 5.3015 2.9406 H 1 <0> 0.1284 29 H11 1.1721 6.9378 0.8244 H 1 <0> 0.0808 30 H12 1.9737 5.5088 0.1289 H 1 <0> 0.0773 31 O2 1.2365 7.2068 -1.9316 O.co2 1 <0> -0.7699 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 11 1 6 2 3 1 7 3 8 ar 8 3 4 ar 9 4 5 ar 10 4 22 1 11 5 6 ar 12 5 23 1 13 6 7 ar 14 6 24 1 15 7 8 ar 16 7 25 1 17 8 9 1 18 9 10 1 19 10 15 ar 20 10 11 ar 21 11 12 ar 22 12 13 ar 23 12 26 1 24 13 14 ar 25 13 16 1 26 14 15 ar 27 14 27 1 28 15 28 1 29 16 17 1 30 16 29 1 31 16 30 1 32 17 18 2 33 17 31 1 @MOLECULE ZINC00000512 45 47 0 0 0 SMALL USER_CHARGES 3-ethyl-2-methyl-5-(morpholinomethyl)-1,5,6,7-tetrahydroindol-4-one @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> -0.0549 3 C3 -0.7181 1.5718 1.2479 C.2 1 <0> -0.0828 4 C4 -1.7078 0.9461 1.9178 C.2 1 <0> 0.0104 5 N1 -2.0812 1.7111 2.9899 N.pl3 1 <0> -0.5198 6 H1 -2.7746 1.4729 3.6250 H 1 <0> 0.4220 7 C5 -1.3554 2.8327 3.0383 C.2 1 <0> 0.0975 8 C6 -0.4672 2.8065 1.9697 C.2 1 <0> -0.2804 9 C7 0.4836 3.8956 1.7230 C.2 1 <0> 0.4339 10 O1 1.1173 3.9872 0.6922 O.2 1 <0> -0.4767 11 C8 0.6207 4.9001 2.8583 C.3 1 <0> -0.1506 12 H2 1.1876 4.5086 3.5831 H 1 <0> 0.1135 13 C9 -0.7787 5.2154 3.3961 C.3 1 <0> -0.0998 14 C10 -1.4110 3.9704 4.0253 C.3 1 <0> -0.0611 15 C11 1.2734 6.1820 2.3371 C.3 1 <0> 0.0068 16 C12 3.4824 5.5409 3.0964 C.3 1 <0> -0.0444 17 C13 4.8973 5.1956 2.6245 C.3 1 <0> 0.0354 18 O2 5.4358 6.3036 1.8981 O.3 1 <0> -0.3561 19 C14 4.6572 6.6778 0.7583 C.3 1 <0> 0.0342 20 C15 3.2398 7.0381 1.2113 C.3 1 <0> -0.0365 21 C16 -2.3081 -0.3849 1.5445 C.3 1 <0> -0.0926 22 H3 -0.7675 2.6825 -1.2255 H 1 <0> 0.0535 23 H4 -0.2425 1.2411 -2.1283 H 1 <0> 0.0601 24 H5 -1.7753 1.2154 -1.2238 H 1 <0> 0.0540 25 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.0728 26 H7 1.0099 1.4631 0.0003 H 1 <0> 0.0729 27 H8 -1.4082 5.5626 2.5768 H 1 <0> 0.0871 28 H9 -0.7048 6.0000 4.1491 H 1 <0> 0.0997 29 H10 -2.4495 4.1796 4.2817 H 1 <0> 0.0989 30 H11 -0.8606 3.6982 4.9259 H 1 <0> 0.0981 31 H12 0.7131 6.5519 1.4785 H 1 <0> 0.1354 32 H13 1.2721 6.9362 3.1241 H 1 <0> 0.1410 33 H14 3.5243 6.3843 3.7857 H 1 <0> 0.1416 34 H15 3.0465 4.6787 3.6012 H 1 <0> 0.1348 35 H16 4.8615 4.3190 1.9777 H 1 <0> 0.0801 36 H17 5.5280 4.9857 3.4884 H 1 <0> 0.1419 37 H18 4.6143 5.8444 0.0572 H 1 <0> 0.0815 38 H19 5.1142 7.5399 0.2725 H 1 <0> 0.1426 39 H20 2.6269 7.2689 0.3400 H 1 <0> 0.1403 40 H21 3.2778 7.9054 1.8704 H 1 <0> 0.1393 41 H22 -1.7553 -1.1841 2.0382 H 1 <0> 0.0780 42 H23 -3.3507 -0.4148 1.8611 H 1 <0> 0.0703 43 H24 -2.2525 -0.5183 0.4641 H 1 <0> 0.0873 44 N2 2.6581 5.8765 1.9167 N.4 1 <0> -0.3993 45 H25 2.6434 5.0716 1.2794 H 1 <0> 0.4329 @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 8 1 9 3 4 2 10 4 5 1 11 4 21 1 12 5 6 1 13 5 7 1 14 7 14 1 15 7 8 2 16 8 9 1 17 9 10 2 18 9 11 1 19 11 12 1 20 11 13 1 21 11 15 1 22 13 14 1 23 13 27 1 24 13 28 1 25 14 29 1 26 14 30 1 27 15 31 1 28 15 32 1 29 15 44 1 30 16 17 1 31 16 33 1 32 16 34 1 33 16 44 1 34 17 18 1 35 17 35 1 36 17 36 1 37 18 19 1 38 19 20 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 20 44 1 44 21 41 1 45 21 42 1 46 21 43 1 47 44 45 1 @MOLECULE ZINC00020242 49 51 0 0 0 SMALL USER_CHARGES dimethyl-(3-methylbut-2-enyl)BLAHol @ATOM 1 C1 2.8748 -2.7998 3.4003 C.3 1 <0> -0.1737 2 C2 2.5408 -3.5945 2.1363 C.3 1 <0> -0.0925 3 H1 3.3163 -4.3382 1.9531 H 1 <0> 0.1211 4 C3 2.4432 -2.6461 0.9416 C.3 1 <0> 0.0366 5 H2 3.3814 -2.0951 0.8759 H 1 <0> 0.1324 6 C4 2.2913 -3.4593 -0.3321 C.3 1 <0> -0.0887 7 C5 1.3040 -4.5835 -0.1696 C.ar 1 <0> -0.1114 8 C6 0.8805 -5.2403 -1.3201 C.ar 1 <0> -0.0941 9 C7 -0.0116 -6.2878 -1.2424 C.ar 1 <0> -0.1365 10 C8 -0.4923 -6.6949 -0.0060 C.ar 1 <0> 0.1235 11 C9 -0.0749 -6.0379 1.1396 C.ar 1 <0> -0.1393 12 C10 0.8163 -4.9790 1.0549 C.ar 1 <0> -0.0634 13 C11 1.2029 -4.2779 2.3364 C.3 1 <0> -0.0189 14 C12 0.1456 -3.1917 2.6027 C.3 1 <0> -0.1361 15 C13 0.0605 -2.3041 1.3361 C.3 1 <0> -0.0094 16 C14 1.3172 -0.7397 -0.0145 C.3 1 <0> 0.0286 17 C15 0.1425 0.1888 0.1560 C.2 1 <0> -0.2623 18 C16 0.3257 1.4858 0.1437 C.2 1 <0> -0.0336 19 C17 1.7110 2.0495 -0.0411 C.3 1 <0> -0.1494 20 C18 -0.8499 2.4144 0.3080 C.3 1 <0> -0.1391 21 C19 1.2570 -5.2724 3.4979 C.3 1 <0> -0.1466 22 O1 -1.3672 -7.7313 0.0802 O.3 1 <0> -0.4949 23 H3 2.0911 -2.0653 3.5854 H 1 <0> 0.0560 24 H4 2.9434 -3.4798 4.2494 H 1 <0> 0.0886 25 H5 3.8280 -2.2883 3.2666 H 1 <0> 0.0738 26 H6 1.9520 -2.8027 -1.1333 H 1 <0> 0.0954 27 H7 3.2608 -3.8771 -0.6035 H 1 <0> 0.1212 28 H8 1.2539 -4.9261 -2.2835 H 1 <0> 0.1318 29 H9 -0.3361 -6.7904 -2.1416 H 1 <0> 0.1365 30 H10 -0.4454 -6.3523 2.1042 H 1 <0> 0.1376 31 H11 -0.8225 -3.6565 2.7893 H 1 <0> 0.1108 32 H12 0.4406 -2.5925 3.4641 H 1 <0> 0.0984 33 H13 -0.6913 -1.5303 1.4912 H 1 <0> 0.1285 34 H14 -0.2082 -2.9023 0.4654 H 1 <0> 0.1342 35 H15 1.2081 -1.2965 -0.9452 H 1 <0> 0.1358 36 H16 2.2386 -0.1582 -0.0449 H 1 <0> 0.1290 37 H17 -0.8503 -0.2152 0.2884 H 1 <0> 0.1344 38 H18 2.1137 1.7176 -0.9981 H 1 <0> 0.0817 39 H19 1.6655 3.1384 -0.0241 H 1 <0> 0.0817 40 H20 2.3559 1.7002 0.7652 H 1 <0> 0.0757 41 H21 -0.9983 2.6289 1.3663 H 1 <0> 0.0852 42 H22 -0.6563 3.3439 -0.2275 H 1 <0> 0.0794 43 H23 -1.7453 1.9420 -0.0961 H 1 <0> 0.0751 44 H24 1.9950 -6.0446 3.2810 H 1 <0> 0.0711 45 H25 1.5370 -4.7486 4.4119 H 1 <0> 0.0722 46 H26 0.2774 -5.7323 3.6283 H 1 <0> 0.0715 47 H27 -2.2959 -7.4673 0.0279 H 1 <0> 0.3984 48 N1 1.3757 -1.6443 1.1423 N.4 1 <0> -0.3817 49 H28 1.5942 -1.0952 1.9820 H 1 <0> 0.4253 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 13 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 48 1 11 6 7 1 12 6 26 1 13 6 27 1 14 7 12 ar 15 7 8 ar 16 8 9 ar 17 8 28 1 18 9 10 ar 19 9 29 1 20 10 11 ar 21 10 22 1 22 11 12 ar 23 11 30 1 24 12 13 1 25 13 14 1 26 13 21 1 27 14 15 1 28 14 31 1 29 14 32 1 30 15 33 1 31 15 34 1 32 15 48 1 33 16 17 1 34 16 35 1 35 16 36 1 36 16 48 1 37 17 18 2 38 17 37 1 39 18 19 1 40 18 20 1 41 19 38 1 42 19 39 1 43 19 40 1 44 20 41 1 45 20 42 1 46 20 43 1 47 21 44 1 48 21 45 1 49 21 46 1 50 22 47 1 51 48 49 1 @MOLECULE ZINC08071079 35 37 0 0 0 SMALL USER_CHARGES 8-[4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4,6,8,10-tetrazabicyclo[5.3.0]deca-5,9,11-trien-2-ol @ATOM 1 C1 -1.1919 -3.2663 1.8855 C.2 1 <0> 0.2068 2 N1 -0.9297 -4.4274 2.4115 N.2 1 <0> -0.4766 3 C2 -0.0167 -4.2873 3.3929 C.2 1 <0> -0.0331 4 C3 0.3051 -2.9749 3.4819 C.2 1 <0> 0.2403 5 N2 -0.4486 -2.3240 2.5175 N.pl3 1 <0> -0.4762 6 C4 -0.4393 -0.8874 2.2304 C.3 1 <0> 0.3032 7 H1 -0.3199 -0.3252 3.1566 H 1 <0> 0.1335 8 C5 0.7127 -0.5539 1.2627 C.3 1 <0> -0.1849 9 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0790 10 H2 0.4743 -0.3799 -0.9057 H 1 <0> 0.0866 11 C7 -1.4292 -0.5775 0.1600 C.3 1 <0> 0.0766 12 H3 -1.4690 -1.6106 -0.1853 H 1 <0> 0.0943 13 O1 -1.6650 -0.5075 1.5827 O.3 1 <0> -0.3399 14 C8 -2.4416 0.2845 -0.5970 C.3 1 <0> 0.0903 15 O2 -3.7310 -0.3280 -0.5327 O.3 1 <0> -0.5711 16 O3 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5505 17 N3 1.1513 -2.3269 4.3139 N.2 1 <0> -0.5740 18 C9 1.8660 -2.7895 5.2631 C.2 1 <0> 0.4312 19 N4 1.9606 -4.0816 5.6382 N.pl3 1 <0> -0.7486 20 C10 0.8581 -5.0221 5.6161 C.3 1 <0> 0.0873 21 C11 0.5157 -5.4389 4.1989 C.3 1 <0> 0.1707 22 H4 -0.2364 -6.2271 4.2322 H 1 <0> 0.0781 23 O4 1.6919 -5.9464 3.5656 O.3 1 <0> -0.5547 24 H5 -1.8869 -3.0831 1.0794 H 1 <0> 0.2064 25 H6 1.2792 -1.4528 1.0198 H 1 <0> 0.0931 26 H7 1.3675 0.2041 1.6927 H 1 <0> 0.1036 27 H8 -2.4866 1.2747 -0.1436 H 1 <0> 0.0682 28 H9 -2.1341 0.3756 -1.6388 H 1 <0> 0.0647 29 H10 -4.4241 0.1652 -0.9926 H 1 <0> 0.3850 30 H11 0.8606 1.8301 0.0037 H 1 <0> 0.3859 31 H12 2.4539 -2.0762 5.8218 H 1 <0> 0.1765 32 H13 2.8238 -4.4028 5.9425 H 1 <0> 0.4019 33 H14 -0.0161 -4.5576 6.0722 H 1 <0> 0.0749 34 H15 1.1330 -5.9062 6.1913 H 1 <0> 0.0970 35 H16 2.0960 -6.6938 4.0273 H 1 <0> 0.3743 @BOND 1 1 5 1 2 1 2 2 3 1 24 1 4 2 3 1 5 3 21 1 6 3 4 2 7 4 5 1 8 4 17 1 9 5 6 1 10 6 7 1 11 6 13 1 12 6 8 1 13 8 9 1 14 8 25 1 15 8 26 1 16 9 10 1 17 9 11 1 18 9 16 1 19 11 12 1 20 11 13 1 21 11 14 1 22 14 15 1 23 14 27 1 24 14 28 1 25 15 29 1 26 16 30 1 27 17 18 2 28 18 19 1 29 18 31 1 30 19 20 1 31 19 32 1 32 20 21 1 33 20 33 1 34 20 34 1 35 21 22 1 36 21 23 1 37 23 35 1 @MOLECULE ZINC01639567 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1011 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1039 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.0961 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.1039 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1486 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1061 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.0781 8 H1 4.5589 -0.1646 0.3809 H 1 <0> 0.1499 9 C8 3.6750 -2.2237 0.1616 C.3 1 <0> -0.1506 10 C9 3.9832 -1.6399 -1.2194 C.3 1 <0> -0.0713 11 H2 5.0100 -1.7113 -1.5782 H 1 <0> 0.1860 12 N1 2.9425 -1.7498 -2.2503 N.4 1 <0> -0.6075 13 H3 -0.9591 1.9053 0.0259 H 1 <0> 0.1345 14 H4 1.1563 3.1654 0.0076 H 1 <0> 0.1355 15 H5 3.3051 1.9634 -0.0196 H 1 <0> 0.1330 16 H6 1.2231 -1.7588 -0.0176 H 1 <0> 0.1218 17 H7 -0.9258 -0.5567 0.0082 H 1 <0> 0.1337 18 H8 4.4992 -2.6789 0.7109 H 1 <0> 0.1403 19 H9 2.7000 -2.6893 0.3053 H 1 <0> 0.1240 20 H10 2.7771 -0.8424 -2.6594 H 1 <0> 0.4376 21 H11 3.2457 -2.3918 -2.9673 H 1 <0> 0.4411 22 H12 2.0898 -2.0908 -1.8324 H 1 <0> 0.4299 @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 10 1 15 7 9 1 16 9 10 1 17 9 18 1 18 9 19 1 19 10 11 1 20 10 12 1 21 12 20 1 22 12 21 1 23 12 22 1 @MOLECULE ZINC00000633 42 44 0 0 0 SMALL USER_CHARGES diphenyl-(2-piperidyl)methanol @ATOM 1 C1 -3.5827 6.3418 -3.6352 C.ar 1 <0> -0.0996 2 C2 -2.6014 7.1399 -3.0776 C.ar 1 <0> -0.1076 3 C3 -1.9511 6.7339 -1.9273 C.ar 1 <0> -0.0777 4 C4 -2.2824 5.5299 -1.3344 C.ar 1 <0> -0.1119 5 C5 -3.2601 4.7293 -1.8949 C.ar 1 <0> -0.1423 6 C6 -3.9134 5.1374 -3.0428 C.ar 1 <0> -0.1070 7 C7 -1.5736 5.0873 -0.0803 C.3 1 <0> 0.2212 8 C8 -2.3196 5.5980 1.1253 C.ar 1 <0> -0.1281 9 C9 -3.3221 4.8337 1.6926 C.ar 1 <0> -0.1144 10 C10 -4.0035 5.3002 2.8012 C.ar 1 <0> -0.1129 11 C11 -3.6886 6.5350 3.3370 C.ar 1 <0> -0.1000 12 C12 -2.6897 7.3016 2.7665 C.ar 1 <0> -0.1111 13 C13 -2.0054 6.8331 1.6605 C.ar 1 <0> -0.0910 14 C14 -1.5200 3.5588 -0.0372 C.3 1 <0> 0.0024 15 H1 -2.5342 3.1596 -0.0419 H 1 <0> 0.1483 16 C15 -0.8011 3.1098 1.2370 C.3 1 <0> -0.1454 17 C16 -0.7310 1.5804 1.2666 C.3 1 <0> -0.1349 18 C17 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1476 19 C18 -0.7544 1.5936 -1.2306 C.3 1 <0> -0.0043 20 O1 -0.2439 5.6109 -0.0747 O.3 1 <0> -0.5409 21 H2 -4.0912 6.6593 -4.5335 H 1 <0> 0.1337 22 H3 -2.3431 8.0809 -3.5404 H 1 <0> 0.1343 23 H4 -1.1845 7.3575 -1.4917 H 1 <0> 0.1362 24 H5 -3.5158 3.7866 -1.4342 H 1 <0> 0.1196 25 H6 -4.6803 4.5139 -3.4782 H 1 <0> 0.1337 26 H7 -3.5706 3.8706 1.2718 H 1 <0> 0.1185 27 H8 -4.7837 4.7011 3.2471 H 1 <0> 0.1303 28 H9 -4.2228 6.9007 4.2015 H 1 <0> 0.1310 29 H10 -2.4437 8.2663 3.1850 H 1 <0> 0.1317 30 H11 -1.2250 7.4321 1.2148 H 1 <0> 0.1322 31 H12 0.2087 3.5200 1.2489 H 1 <0> 0.0898 32 H13 -1.3492 3.4665 2.1090 H 1 <0> 0.1183 33 H14 -1.7406 1.1705 1.2946 H 1 <0> 0.0827 34 H15 -0.1811 1.2574 2.1505 H 1 <0> 0.0978 35 H16 0.0021 -0.0041 0.0020 H 1 <0> 0.1141 36 H17 1.0097 1.4637 0.0003 H 1 <0> 0.0894 37 H18 -0.2368 1.2551 -2.1281 H 1 <0> 0.1347 38 H19 -1.7723 1.2035 -1.2296 H 1 <0> 0.1292 39 H20 0.2722 5.3653 0.7053 H 1 <0> 0.3924 40 N1 -0.7879 3.0685 -1.2206 N.4 1 <0> -0.5101 41 H21 0.1734 3.4285 -1.1966 H 1 <0> 0.4332 42 H22 -1.2571 3.4020 -2.0707 H 1 <0> 0.4320 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 24 1 12 6 25 1 13 7 8 1 14 7 14 1 15 7 20 1 16 8 13 ar 17 8 9 ar 18 9 10 ar 19 9 26 1 20 10 11 ar 21 10 27 1 22 11 12 ar 23 11 28 1 24 12 13 ar 25 12 29 1 26 13 30 1 27 14 15 1 28 14 16 1 29 14 40 1 30 16 17 1 31 16 31 1 32 16 32 1 33 17 18 1 34 17 33 1 35 17 34 1 36 18 19 1 37 18 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 19 40 1 42 20 39 1 43 40 41 1 44 40 42 1 @MOLECULE ZINC00538440 36 36 0 0 0 SMALL USER_CHARGES 2,2-dichloro-N-[2-hydroxy-1-(hydroxymethyl)-2-(4-methylsulfonylphenyl)-ethyl]-acetamide @ATOM 1 C1 5.8091 -0.8687 -4.3559 C.3 1 <0> -0.6502 2 S1 4.2583 -0.1516 -4.9654 S.o2 1 <0> 2.4985 3 O1 3.4453 -1.1635 -5.5438 O.2 1 <0> -0.9349 4 O2 4.5199 1.0563 -5.6666 O.2 1 <0> -0.9348 5 C2 3.3903 0.3488 -3.5160 C.ar 1 <0> -0.6586 6 C3 3.5708 1.6212 -3.0070 C.ar 1 <0> -0.0158 7 C4 2.8899 2.0138 -1.8699 C.ar 1 <0> -0.1274 8 C5 2.0284 1.1339 -1.2418 C.ar 1 <0> -0.0641 9 C6 1.8519 -0.1403 -1.7478 C.ar 1 <0> -0.1373 10 C7 2.5285 -0.5310 -2.8881 C.ar 1 <0> -0.0173 11 C8 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1396 12 H1 1.1856 2.6471 0.0050 H 1 <0> 0.1294 13 C9 2.0636 1.1140 1.2377 C.3 1 <0> 0.1207 14 H2 3.0180 1.6389 1.2773 H 1 <0> 0.1165 15 C10 1.2513 1.4372 2.4933 C.3 1 <0> 0.0691 16 O3 -0.0445 0.8440 2.3882 O.3 1 <0> -0.5530 17 N1 2.3027 -0.3297 1.1689 N.am 1 <0> -0.7056 18 C11 3.3465 -0.8720 1.8269 C.2 1 <0> 0.5140 19 O4 4.0878 -0.1647 2.4759 O.2 1 <0> -0.4917 20 C12 3.5925 -2.3571 1.7562 C.3 1 <0> 0.0221 21 Cl1 4.9598 -2.7924 2.8479 Cl 1 <0> -0.0788 22 Cl2 2.1066 -3.2377 2.2736 Cl 1 <0> -0.1003 23 O5 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5178 24 H3 5.5873 -1.7153 -3.7063 H 1 <0> 0.1311 25 H4 6.4099 -1.2063 -5.2004 H 1 <0> 0.1352 26 H5 6.3619 -0.1152 -3.7948 H 1 <0> 0.1319 27 H6 4.2441 2.3086 -3.4975 H 1 <0> 0.1461 28 H7 3.0312 3.0079 -1.4720 H 1 <0> 0.1374 29 H8 1.1822 -0.8292 -1.2545 H 1 <0> 0.1270 30 H9 2.3872 -1.5250 -3.2860 H 1 <0> 0.1460 31 H10 1.7631 1.0392 3.3695 H 1 <0> 0.0544 32 H11 1.1492 2.5179 2.5918 H 1 <0> 0.0599 33 H12 -0.6154 1.0083 3.1512 H 1 <0> 0.3795 34 H13 1.7098 -0.8954 0.6499 H 1 <0> 0.4021 35 H14 3.8420 -2.6357 0.7324 H 1 <0> 0.1571 36 H15 0.0021 -0.0041 0.0020 H 1 <0> 0.3698 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 2 6 2 4 2 7 2 5 1 8 5 10 ar 9 5 6 ar 10 6 7 ar 11 6 27 1 12 7 8 ar 13 7 28 1 14 8 9 ar 15 8 11 1 16 9 10 ar 17 9 29 1 18 10 30 1 19 11 12 1 20 11 13 1 21 11 23 1 22 13 14 1 23 13 15 1 24 13 17 1 25 15 16 1 26 15 31 1 27 15 32 1 28 16 33 1 29 17 18 am 30 17 34 1 31 18 19 2 32 18 20 1 33 20 21 1 34 20 22 1 35 20 35 1 36 23 36 1 @MOLECULE ZINC19418959 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4204 1.5427 -0.3194 C.3 1 <0> -0.0460 2 N1 0.3487 0.0771 -0.2504 N.4 1 <0> -0.3881 3 C2 0.9699 -0.5001 -1.4498 C.3 1 <0> -0.0029 4 C3 0.8787 -2.0264 -1.3873 C.3 1 <0> 0.0253 5 N2 1.5653 -2.5063 -0.1797 N.3 1 <0> -0.5381 6 C4 0.9701 -1.9172 1.0281 C.3 1 <0> 0.0200 7 C5 1.0605 -0.3919 0.9458 C.3 1 <0> -0.0028 8 C6 1.5488 -3.9737 -0.1128 C.3 1 <0> 0.0563 9 C7 2.4763 -4.4435 1.0097 C.3 1 <0> -0.1490 10 C8 2.4590 -5.9719 1.0794 C.3 1 <0> 0.1115 11 N3 3.3471 -6.4217 2.1542 N.pl3 1 <0> -0.5624 12 C9 2.7947 -6.5759 3.4230 C.ar 1 <0> 0.1921 13 C10 1.6439 -5.8634 3.7445 C.ar 1 <0> -0.1625 14 C11 1.0657 -5.9970 4.9923 C.ar 1 <0> -0.0785 15 C12 1.6269 -6.8403 5.9324 C.ar 1 <0> -0.1323 16 C13 2.7718 -7.5521 5.6246 C.ar 1 <0> -0.0529 17 C14 3.3588 -7.4215 4.3741 C.ar 1 <0> -0.1573 18 S1 4.8225 -8.3286 4.0036 S.3 1 <0> 0.0431 19 C15 5.4784 -7.5174 2.5843 C.ar 1 <0> -0.1233 20 C16 4.6781 -6.6680 1.8281 C.ar 1 <0> 0.1899 21 C17 5.2223 -6.0407 0.7125 C.ar 1 <0> -0.1146 22 C18 6.5389 -6.2664 0.3573 C.ar 1 <0> -0.1463 23 C19 7.3258 -7.1180 1.1085 C.ar 1 <0> -0.0830 24 C20 6.7996 -7.7356 2.2221 C.ar 1 <0> -0.0588 25 C21 7.1179 -5.5814 -0.8538 C.3 1 <0> 0.5109 26 F1 7.6743 -4.3552 -0.4745 F 1 <0> -0.1740 27 F2 8.1112 -6.3901 -1.4165 F 1 <0> -0.1704 28 F3 6.1057 -5.3632 -1.7946 F 1 <0> -0.1785 29 H1 1.4638 1.8534 -0.3722 H 1 <0> 0.1234 30 H2 -0.1078 1.8910 -1.2070 H 1 <0> 0.1248 31 H3 -0.0417 1.9713 0.5699 H 1 <0> 0.1244 32 H4 0.4490 -0.1411 -2.3374 H 1 <0> 0.1368 33 H5 2.0168 -0.2004 -1.4968 H 1 <0> 0.1381 34 H6 -0.1685 -2.3271 -1.3541 H 1 <0> 0.0616 35 H7 1.3528 -2.4555 -2.2701 H 1 <0> 0.1249 36 H8 -0.0756 -2.2162 1.1011 H 1 <0> 0.0619 37 H9 1.5109 -2.2667 1.9076 H 1 <0> 0.1238 38 H10 2.1070 -0.0926 0.8865 H 1 <0> 0.1379 39 H11 0.6068 0.0475 1.8341 H 1 <0> 0.1360 40 H12 0.5337 -4.3169 0.0871 H 1 <0> 0.0515 41 H13 1.8908 -4.3847 -1.0626 H 1 <0> 0.0934 42 H14 3.4913 -4.1004 0.8098 H 1 <0> 0.0856 43 H15 2.1342 -4.0326 1.9596 H 1 <0> 0.0755 44 H16 1.4439 -6.3150 1.2793 H 1 <0> 0.0895 45 H17 2.8011 -6.3828 0.1296 H 1 <0> 0.0899 46 H18 1.2002 -5.2020 3.0150 H 1 <0> 0.1272 47 H19 0.1723 -5.4402 5.2339 H 1 <0> 0.1308 48 H20 1.1719 -6.9431 6.9065 H 1 <0> 0.1354 49 H21 3.2102 -8.2112 6.3594 H 1 <0> 0.1375 50 H22 4.6131 -5.3736 0.1208 H 1 <0> 0.1431 51 H23 8.3536 -7.2935 0.8271 H 1 <0> 0.1481 52 H24 7.4163 -8.4005 2.8086 H 1 <0> 0.1492 53 H25 -0.6172 -0.2102 -0.2010 H 1 <0> 0.4223 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 7 1 6 2 3 1 7 2 53 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 8 1 16 6 7 1 17 6 36 1 18 6 37 1 19 7 38 1 20 7 39 1 21 8 9 1 22 8 40 1 23 8 41 1 24 9 10 1 25 9 42 1 26 9 43 1 27 10 11 1 28 10 44 1 29 10 45 1 30 11 20 1 31 11 12 1 32 12 17 ar 33 12 13 ar 34 13 14 ar 35 13 46 1 36 14 15 ar 37 14 47 1 38 15 16 ar 39 15 48 1 40 16 17 ar 41 16 49 1 42 17 18 1 43 18 19 1 44 19 24 ar 45 19 20 ar 46 20 21 ar 47 21 22 ar 48 21 50 1 49 22 23 ar 50 22 25 1 51 23 24 ar 52 23 51 1 53 24 52 1 54 25 26 1 55 25 27 1 56 25 28 1 @MOLECULE ZINC00001268 44 45 0 0 0 SMALL USER_CHARGES ethyl 2-dimethylamino-1-phenyl-cyclohex-3-ene-1-carboxylate @ATOM 1 C1 1.6933 -4.5933 -2.2188 C.3 1 <0> -0.1559 2 C2 2.8202 -3.5635 -2.3221 C.3 1 <0> 0.0631 3 O1 2.7557 -2.6601 -1.1872 O.3 1 <0> -0.3425 4 C3 3.6817 -1.6902 -1.1270 C.2 1 <0> 0.4839 5 O2 4.5184 -1.5992 -1.9939 O.2 1 <0> -0.4880 6 C4 3.6777 -0.7148 0.0218 C.3 1 <0> -0.0207 7 C5 3.8641 -1.4727 1.3423 C.3 1 <0> -0.1304 8 C6 5.1051 -2.3596 1.2202 C.3 1 <0> -0.1210 9 C7 6.2620 -1.5605 0.6959 C.2 1 <0> -0.0781 10 C8 6.1434 -0.4162 0.1025 C.2 1 <0> -0.2051 11 C9 4.8329 0.2755 -0.1403 C.3 1 <0> 0.0912 12 H1 4.8183 0.6856 -1.1501 H 1 <0> 0.1508 13 C10 5.4347 1.0960 2.0568 C.3 1 <0> -0.0552 14 C11 5.0733 2.6547 0.2395 C.3 1 <0> -0.0425 15 C12 2.3694 0.0327 0.0470 C.ar 1 <0> -0.1416 16 C13 1.5059 -0.1213 1.1155 C.ar 1 <0> -0.1003 17 C14 0.3062 0.5651 1.1391 C.ar 1 <0> -0.1073 18 C15 -0.0298 1.4057 0.0945 C.ar 1 <0> -0.0909 19 C16 0.8339 1.5600 -0.9738 C.ar 1 <0> -0.1067 20 C17 2.0329 0.8726 -0.9980 C.ar 1 <0> -0.1167 21 H2 1.8039 -5.1616 -1.2953 H 1 <0> 0.0698 22 H3 0.7315 -4.0805 -2.2169 H 1 <0> 0.0693 23 H4 1.7417 -5.2715 -3.0707 H 1 <0> 0.0882 24 H5 2.7095 -2.9953 -3.2456 H 1 <0> 0.0753 25 H6 3.7820 -4.0764 -2.3240 H 1 <0> 0.0758 26 H7 4.0008 -0.7614 2.1568 H 1 <0> 0.0891 27 H8 2.9885 -2.0924 1.5359 H 1 <0> 0.1115 28 H9 5.3591 -2.7625 2.2007 H 1 <0> 0.1070 29 H10 4.8953 -3.1826 0.5371 H 1 <0> 0.0957 30 H11 7.2554 -1.9651 0.8217 H 1 <0> 0.1359 31 H12 7.0433 0.0705 -0.2435 H 1 <0> 0.1382 32 H13 6.5019 1.1069 1.8351 H 1 <0> 0.1303 33 H14 5.2101 1.8612 2.7998 H 1 <0> 0.1232 34 H15 5.1546 0.1175 2.4469 H 1 <0> 0.1249 35 H16 4.5096 2.8235 -0.6780 H 1 <0> 0.1203 36 H17 4.8653 3.4577 0.9467 H 1 <0> 0.1253 37 H18 6.1394 2.6372 0.0130 H 1 <0> 0.1268 38 H19 1.7688 -0.7775 1.9320 H 1 <0> 0.1388 39 H20 -0.3683 0.4448 1.9739 H 1 <0> 0.1381 40 H21 -0.9691 1.9385 0.1108 H 1 <0> 0.1366 41 H22 0.5712 2.2166 -1.7901 H 1 <0> 0.1363 42 H23 2.7077 0.9931 -1.8327 H 1 <0> 0.1258 43 N1 4.6488 1.3704 0.8354 N.4 1 <0> -0.3942 44 H24 3.6547 1.4310 1.0851 H 1 <0> 0.4258 @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 4 5 2 10 4 6 1 11 6 11 1 12 6 7 1 13 6 15 1 14 7 8 1 15 7 26 1 16 7 27 1 17 8 9 1 18 8 28 1 19 8 29 1 20 9 10 2 21 9 30 1 22 10 11 1 23 10 31 1 24 11 12 1 25 11 43 1 26 13 32 1 27 13 33 1 28 13 34 1 29 13 43 1 30 14 35 1 31 14 36 1 32 14 37 1 33 14 43 1 34 15 20 ar 35 15 16 ar 36 16 17 ar 37 16 38 1 38 17 18 ar 39 17 39 1 40 18 19 ar 41 18 40 1 42 19 20 ar 43 19 41 1 44 20 42 1 45 43 44 1 @MOLECULE ZINC12402582 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1484 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0478 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1145 4 C4 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.0804 5 C5 1.4790 -2.5342 -0.0257 C.3 1 <0> -0.1145 6 C6 0.7628 -2.0407 1.2331 C.3 1 <0> -0.0478 7 C7 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1087 8 C8 -0.6726 -2.5703 1.2440 C.3 1 <0> -0.1228 9 C9 -1.4126 -2.0635 0.0045 C.3 1 <0> 0.0600 10 C10 -0.6964 -2.5569 -1.2543 C.3 1 <0> -0.1267 11 C11 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1227 12 N1 -2.7907 -2.5720 0.0149 N.4 1 <0> -0.6349 13 C12 1.5028 -2.5476 2.4727 C.3 1 <0> -0.1484 14 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0682 15 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0615 16 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0614 17 H4 0.1910 -0.1364 -2.1398 H 1 <0> 0.0716 18 H5 1.7408 -0.1202 -1.2645 H 1 <0> 0.0804 19 H6 1.2492 -2.3788 -2.1620 H 1 <0> 0.0938 20 H7 1.4937 -3.6240 -0.0317 H 1 <0> 0.0716 21 H8 2.5015 -2.1569 -0.0334 H 1 <0> 0.0804 22 H9 1.7647 -0.1336 1.2338 H 1 <0> 0.0803 23 H10 0.2319 -0.1594 2.1383 H 1 <0> 0.0715 24 H11 -0.6578 -3.6602 1.2380 H 1 <0> 0.0877 25 H12 -1.1828 -2.2188 2.1408 H 1 <0> 0.0875 26 H13 -1.2236 -2.1958 -2.1374 H 1 <0> 0.0874 27 H14 -0.6816 -3.6468 -1.2603 H 1 <0> 0.0874 28 H15 -1.9435 -0.1821 0.9097 H 1 <0> 0.0875 29 H16 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0877 30 H17 -3.2630 -2.2466 0.8450 H 1 <0> 0.4336 31 H18 -3.2787 -2.2377 -0.8025 H 1 <0> 0.4337 32 H19 2.5254 -2.1703 2.4649 H 1 <0> 0.0682 33 H20 0.9926 -2.1961 3.3695 H 1 <0> 0.0614 34 H21 1.5176 -3.6375 2.4667 H 1 <0> 0.0615 35 H22 -2.7770 -3.5808 0.0093 H 1 <0> 0.4337 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 7 1 6 2 11 1 7 2 3 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 10 1 12 4 5 1 13 4 19 1 14 5 6 1 15 5 20 1 16 5 21 1 17 6 7 1 18 6 8 1 19 6 13 1 20 7 22 1 21 7 23 1 22 8 9 1 23 8 24 1 24 8 25 1 25 9 10 1 26 9 11 1 27 9 12 1 28 10 26 1 29 10 27 1 30 11 28 1 31 11 29 1 32 12 30 1 33 12 31 1 34 12 35 1 35 13 32 1 36 13 33 1 37 13 34 1 @MOLECULE ZINC03917708 68 72 0 0 0 SMALL USER_CHARGES (7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione @ATOM 1 C1 0.5068 0.1108 7.2486 C.3 1 <0> -0.1580 2 C2 0.1820 -0.2855 5.8069 C.3 1 <0> 0.0593 3 H1 1.1051 -0.3501 5.2309 H 1 <0> 0.0886 4 C3 -0.5219 -1.6450 5.7974 C.3 1 <0> 0.0554 5 H2 0.1475 -2.4046 6.2011 H 1 <0> 0.0933 6 C4 -0.8974 -2.0068 4.3571 C.3 1 <0> 0.0406 7 H3 0.0074 -2.1093 3.7579 H 1 <0> 0.1612 8 C5 -1.7743 -0.8940 3.7749 C.3 1 <0> -0.1575 9 C6 -1.0220 0.4365 3.8625 C.3 1 <0> 0.2507 10 H4 -1.6579 1.2389 3.4886 H 1 <0> 0.1277 11 O1 -0.6758 0.6977 5.2241 O.3 1 <0> -0.3644 12 O2 0.1674 0.3642 3.0738 O.3 1 <0> -0.3835 13 C7 0.7904 1.6297 2.8442 C.3 1 <0> 0.1536 14 H5 0.0421 2.4182 2.9246 H 1 <0> 0.0868 15 C8 1.8741 1.8552 3.8961 C.3 1 <0> -0.1224 16 C9 2.6697 3.1070 3.5074 C.3 1 <0> 0.0962 17 C10 3.4894 2.7870 2.2595 C.3 1 <0> -0.1007 18 C11 2.6158 2.1852 1.1889 C.ar 1 <0> -0.0372 19 C12 1.3806 1.6513 1.4576 C.ar 1 <0> -0.0832 20 C13 0.6184 1.0900 0.4246 C.ar 1 <0> 0.1748 21 C14 1.0959 1.0825 -0.8842 C.ar 1 <0> -0.1393 22 C15 2.3601 1.6401 -1.1623 C.ar 1 <0> -0.1262 23 C16 3.1101 2.1862 -0.1221 C.ar 1 <0> 0.1585 24 O3 4.3281 2.7233 -0.3812 O.3 1 <0> -0.4705 25 C17 2.8787 1.6410 -2.5409 C.2 1 <0> 0.4335 26 O4 3.9688 2.1228 -2.7815 O.2 1 <0> -0.4027 27 C18 2.0712 1.0550 -3.6311 C.ar 1 <0> -0.0823 28 C19 2.5523 1.0509 -4.9363 C.ar 1 <0> -0.1038 29 C20 1.7910 0.5011 -5.9546 C.ar 1 <0> -0.0521 30 C21 0.5526 -0.0464 -5.6876 C.ar 1 <0> -0.1900 31 C22 0.0520 -0.0533 -4.3894 C.ar 1 <0> 0.1799 32 C23 0.8095 0.4981 -3.3514 C.ar 1 <0> -0.1651 33 C24 0.2913 0.4978 -1.9714 C.2 1 <0> 0.4376 34 O5 -0.7991 0.0159 -1.7305 O.2 1 <0> -0.4063 35 O6 -1.1650 -0.5929 -4.1318 O.3 1 <0> -0.2855 36 C25 -1.8813 -1.1375 -5.2419 C.3 1 <0> 0.0181 37 O7 -0.5969 0.5546 0.7000 O.3 1 <0> -0.4652 38 C26 1.7213 4.2410 3.2149 C.2 1 <0> 0.3230 39 O8 1.3723 4.4587 2.0795 O.2 1 <0> -0.4292 40 C27 1.2083 5.1033 4.3394 C.3 1 <0> -0.1965 41 O9 3.5438 3.4741 4.5766 O.3 1 <0> -0.5332 42 O10 -1.7048 -1.5759 6.5963 O.3 1 <0> -0.5648 43 H6 1.1603 -0.6397 7.6933 H 1 <0> 0.0807 44 H7 1.0079 1.0788 7.2552 H 1 <0> 0.0836 45 H8 -0.4165 0.1758 7.8243 H 1 <0> 0.0712 46 H9 -2.7018 -0.8261 4.3433 H 1 <0> 0.1197 47 H10 -2.0005 -1.1165 2.7321 H 1 <0> 0.1118 48 H11 2.5395 0.9925 3.9288 H 1 <0> 0.0958 49 H12 1.4131 2.0015 4.8729 H 1 <0> 0.0997 50 H13 4.2777 2.0804 2.5190 H 1 <0> 0.1102 51 H14 3.9400 3.7047 1.8815 H 1 <0> 0.0940 52 H15 4.3046 3.6655 -0.5975 H 1 <0> 0.4017 53 H16 3.5201 1.4770 -5.1559 H 1 <0> 0.1477 54 H17 2.1696 0.5013 -6.9661 H 1 <0> 0.1447 55 H18 -0.0310 -0.4717 -6.4906 H 1 <0> 0.1451 56 H19 -1.2960 -1.9378 -5.6947 H 1 <0> 0.0608 57 H20 -2.8362 -1.5354 -4.8983 H 1 <0> 0.1074 58 H21 -2.0582 -0.3547 -5.9795 H 1 <0> 0.0618 59 H22 -0.5820 -0.4016 0.8436 H 1 <0> 0.3888 60 H23 1.5947 4.7862 5.2055 H 1 <0> 0.0820 61 H24 1.5033 6.1384 4.1671 H 1 <0> 0.0984 62 H25 0.1211 5.0375 4.3808 H 1 <0> 0.0949 63 H26 4.0898 4.2500 4.3895 H 1 <0> 0.3905 64 H27 -1.9051 -3.5300 3.4071 H 1 <0> 0.4392 65 H28 -1.1063 -4.0097 4.7847 H 1 <0> 0.4381 66 H29 -1.5413 -1.3506 7.5224 H 1 <0> 0.4084 67 N1 -1.6602 -3.2675 4.3604 N.4 1 <0> -0.6408 68 H30 -2.5215 -3.1394 4.9044 H 1 <0> 0.4454 @BOND 1 1 2 1 2 1 43 1 3 1 44 1 4 1 45 1 5 2 3 1 6 2 11 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 42 1 11 6 7 1 12 6 8 1 13 6 67 1 14 8 9 1 15 8 46 1 16 8 47 1 17 9 10 1 18 9 11 1 19 9 12 1 20 12 13 1 21 13 14 1 22 13 19 1 23 13 15 1 24 15 16 1 25 15 48 1 26 15 49 1 27 16 17 1 28 16 38 1 29 16 41 1 30 17 18 1 31 17 50 1 32 17 51 1 33 18 23 ar 34 18 19 ar 35 19 20 ar 36 20 21 ar 37 20 37 1 38 21 33 1 39 21 22 ar 40 22 23 ar 41 22 25 1 42 23 24 1 43 24 52 1 44 25 26 2 45 25 27 1 46 27 32 ar 47 27 28 ar 48 28 29 ar 49 28 53 1 50 29 30 ar 51 29 54 1 52 30 31 ar 53 30 55 1 54 31 32 ar 55 31 35 1 56 32 33 1 57 33 34 2 58 35 36 1 59 36 56 1 60 36 57 1 61 36 58 1 62 37 59 1 63 38 39 2 64 38 40 1 65 40 60 1 66 40 61 1 67 40 62 1 68 41 63 1 69 42 66 1 70 64 67 1 71 65 67 1 72 67 68 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 ZINC03918087 69 73 0 0 0 SMALL USER_CHARGES (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione @ATOM 1 C1 0.5150 0.0942 7.2444 C.3 1 <0> -0.1580 2 C2 0.1900 -0.3014 5.8026 C.3 1 <0> 0.0587 3 H1 1.1127 -0.3614 5.2254 H 1 <0> 0.0888 4 C3 -0.5085 -1.6636 5.7921 C.3 1 <0> 0.0555 5 H2 0.1643 -2.4212 6.1939 H 1 <0> 0.0935 6 C4 -0.8843 -2.0248 4.3517 C.3 1 <0> 0.0407 7 H3 0.0209 -2.1235 3.7526 H 1 <0> 0.1613 8 C5 -1.7663 -0.9147 3.7721 C.3 1 <0> -0.1574 9 C6 -1.0192 0.4186 3.8607 C.3 1 <0> 0.2505 10 H4 -1.6586 1.2192 3.4888 H 1 <0> 0.1282 11 O1 -0.6723 0.6792 5.2222 O.3 1 <0> -0.3651 12 O2 0.1696 0.3521 3.0704 O.3 1 <0> -0.3828 13 C7 0.7875 1.6202 2.8423 C.3 1 <0> 0.1526 14 H5 0.0364 2.4057 2.9245 H 1 <0> 0.0878 15 C8 1.8713 1.8482 3.8936 C.3 1 <0> -0.1239 16 C9 2.6612 3.1042 3.5067 C.3 1 <0> 0.1037 17 C10 3.4811 2.7902 2.2574 C.3 1 <0> -0.0998 18 C11 2.6090 2.1869 1.1864 C.ar 1 <0> -0.0396 19 C12 1.3765 1.6468 1.4552 C.ar 1 <0> -0.0831 20 C13 0.6155 1.0847 0.4217 C.ar 1 <0> 0.1754 21 C14 1.0919 1.0819 -0.8875 C.ar 1 <0> -0.1384 22 C15 2.3535 1.6455 -1.1656 C.ar 1 <0> -0.1258 23 C16 3.1021 2.1926 -0.1251 C.ar 1 <0> 0.1594 24 O3 4.3175 2.7354 -0.3842 O.3 1 <0> -0.4706 25 C17 2.8707 1.6513 -2.5448 C.2 1 <0> 0.4337 26 O4 3.9582 2.1389 -2.7855 O.2 1 <0> -0.4026 27 C18 2.0646 1.0643 -3.6354 C.ar 1 <0> -0.0823 28 C19 2.5444 1.0651 -4.9411 C.ar 1 <0> -0.1037 29 C20 1.7841 0.5148 -5.9600 C.ar 1 <0> -0.0521 30 C21 0.5481 -0.0381 -5.6929 C.ar 1 <0> -0.1899 31 C22 0.0493 -0.0508 -4.3941 C.ar 1 <0> 0.1799 32 C23 0.8055 0.5015 -3.3556 C.ar 1 <0> -0.1650 33 C24 0.2887 0.4960 -1.9751 C.2 1 <0> 0.4376 34 O5 -0.7994 0.0089 -1.7342 O.2 1 <0> -0.4060 35 O6 -1.1652 -0.5961 -4.1364 O.3 1 <0> -0.2855 36 C25 -1.8803 -1.1413 -5.2470 C.3 1 <0> 0.0181 37 O7 -0.5973 0.5440 0.6972 O.3 1 <0> -0.4647 38 C26 1.7077 4.2347 3.2174 C.2 1 <0> 0.3173 39 O8 1.3555 4.4523 2.0830 O.2 1 <0> -0.3991 40 C27 1.1935 5.0937 4.3439 C.3 1 <0> 0.0415 41 O9 0.3120 6.0889 3.8199 O.3 1 <0> -0.5563 42 O10 3.5348 3.4728 4.5758 O.3 1 <0> -0.5342 43 O11 -1.6907 -1.6002 6.5925 O.3 1 <0> -0.5647 44 H6 -0.4077 0.1538 7.8216 H 1 <0> 0.0713 45 H7 1.1728 -0.6538 7.6870 H 1 <0> 0.0811 46 H8 1.0115 1.0646 7.2518 H 1 <0> 0.0831 47 H9 -2.6934 -0.8513 4.3418 H 1 <0> 0.1199 48 H10 -1.9930 -1.1367 2.7293 H 1 <0> 0.1121 49 H11 2.5404 0.9883 3.9239 H 1 <0> 0.0986 50 H12 1.4112 1.9903 4.8714 H 1 <0> 0.0994 51 H13 4.2726 2.0865 2.5147 H 1 <0> 0.1131 52 H14 3.9280 3.7102 1.8805 H 1 <0> 0.0957 53 H15 4.2898 3.6779 -0.5986 H 1 <0> 0.4022 54 H16 3.5102 1.4955 -5.1607 H 1 <0> 0.1477 55 H17 2.1617 0.5187 -6.9718 H 1 <0> 0.1448 56 H18 -0.0349 -0.4635 -6.4964 H 1 <0> 0.1451 57 H19 -2.8331 -1.5440 -4.9033 H 1 <0> 0.1073 58 H20 -2.0613 -0.3577 -5.9827 H 1 <0> 0.0618 59 H21 -1.2921 -1.9382 -5.7021 H 1 <0> 0.0608 60 H22 -0.5786 -0.4124 0.8386 H 1 <0> 0.3887 61 H23 0.6995 4.5228 4.9997 H 1 <0> 0.0740 62 H24 2.0325 5.5781 4.8435 H 1 <0> 0.0863 63 H25 -0.0576 6.6794 4.4906 H 1 <0> 0.3912 64 H26 4.0772 4.2515 4.3898 H 1 <0> 0.3917 65 H27 -1.8810 -3.5544 3.4001 H 1 <0> 0.4393 66 H28 -1.0879 -4.0276 4.7832 H 1 <0> 0.4381 67 H29 -1.5275 -1.3709 7.5176 H 1 <0> 0.4083 68 N1 -1.6423 -3.2885 4.3540 N.4 1 <0> -0.6408 69 H30 -2.5070 -3.1624 4.8930 H 1 <0> 0.4454 @BOND 1 1 2 1 2 1 44 1 3 1 45 1 4 1 46 1 5 2 3 1 6 2 11 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 43 1 11 6 7 1 12 6 8 1 13 6 68 1 14 8 9 1 15 8 47 1 16 8 48 1 17 9 10 1 18 9 11 1 19 9 12 1 20 12 13 1 21 13 14 1 22 13 19 1 23 13 15 1 24 15 16 1 25 15 49 1 26 15 50 1 27 16 17 1 28 16 38 1 29 16 42 1 30 17 18 1 31 17 51 1 32 17 52 1 33 18 23 ar 34 18 19 ar 35 19 20 ar 36 20 21 ar 37 20 37 1 38 21 33 1 39 21 22 ar 40 22 23 ar 41 22 25 1 42 23 24 1 43 24 53 1 44 25 26 2 45 25 27 1 46 27 32 ar 47 27 28 ar 48 28 29 ar 49 28 54 1 50 29 30 ar 51 29 55 1 52 30 31 ar 53 30 56 1 54 31 32 ar 55 31 35 1 56 32 33 1 57 33 34 2 58 35 36 1 59 36 57 1 60 36 58 1 61 36 59 1 62 37 60 1 63 38 39 2 64 38 40 1 65 40 41 1 66 40 61 1 67 40 62 1 68 41 63 1 69 42 64 1 70 43 67 1 71 65 68 1 72 66 68 1 73 68 69 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 ZINC06021043 27 27 0 0 0 SMALL USER_CHARGES (2S)-N-methyl-1-phenyl-propan-2-amine @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1821 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0321 3 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.1395 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1020 5 C4 -1.4136 -2.0361 0.1285 C.ar 1 <0> -0.1265 6 C5 -1.3855 -2.8167 -1.0120 C.ar 1 <0> -0.1465 7 C6 -1.3625 -4.1948 -0.9059 C.ar 1 <0> -0.1057 8 C7 -1.3782 -4.7924 0.3405 C.ar 1 <0> -0.1049 9 C8 -1.4115 -4.0118 1.4809 C.ar 1 <0> -0.1039 10 C9 -1.4292 -2.6337 1.3749 C.ar 1 <0> -0.1058 11 C10 2.1437 -0.5220 -1.0019 C.3 1 <0> -0.0442 12 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0826 13 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0834 14 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.1073 15 H5 -1.9701 -0.1109 0.8621 H 1 <0> 0.1206 16 H6 -1.9334 -0.2470 -0.9122 H 1 <0> 0.0978 17 H7 -1.3777 -2.3499 -1.9859 H 1 <0> 0.1223 18 H8 -1.3368 -4.8047 -1.7969 H 1 <0> 0.1325 19 H9 -1.3647 -5.8691 0.4233 H 1 <0> 0.1329 20 H10 -1.4241 -4.4787 2.4547 H 1 <0> 0.1332 21 H11 -1.4557 -2.0238 2.2658 H 1 <0> 0.1300 22 H12 2.5073 0.4771 -0.7619 H 1 <0> 0.1237 23 H13 2.3745 -1.1999 -0.1801 H 1 <0> 0.1219 24 H14 2.6281 -0.8761 -1.9119 H 1 <0> 0.1252 25 N1 0.6848 -0.4806 -1.2157 N.4 1 <0> -0.5228 26 H15 0.4743 0.1563 -1.9931 H 1 <0> 0.4311 27 H16 0.3492 -1.4234 -1.4452 H 1 <0> 0.4282 @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 25 1 8 4 5 1 9 4 15 1 10 4 16 1 11 5 10 ar 12 5 6 ar 13 6 7 ar 14 6 17 1 15 7 8 ar 16 7 18 1 17 8 9 ar 18 8 19 1 19 9 10 ar 20 9 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 11 24 1 25 11 25 1 26 25 26 1 27 25 27 1 @MOLECULE ZINC03938746 85 90 0 0 0 SMALL USER_CHARGES methyl dimethoxy-(3,4,5-trimethoxybenzoyl)oxy-BLAHcarboxylate @ATOM 1 C1 -3.1708 -8.0302 -2.4788 C.3 1 <0> 0.0242 2 O1 -3.6064 -6.6830 -2.2856 O.3 1 <0> -0.3147 3 C2 -2.6412 -5.7316 -2.1789 C.ar 1 <0> 0.1645 4 C3 -1.3077 -6.1144 -2.2616 C.ar 1 <0> -0.2189 5 C4 -0.2826 -5.2076 -2.1620 C.ar 1 <0> -0.0245 6 C5 -0.6370 -3.8678 -1.9734 C.ar 1 <0> -0.1310 7 C6 -1.9963 -3.4695 -1.8872 C.ar 1 <0> 0.1486 8 C7 -3.0196 -4.4090 -1.9905 C.ar 1 <0> -0.1738 9 N1 -2.0142 -2.1159 -1.7045 N.pl3 1 <0> -0.5642 10 H1 -2.8146 -1.5762 -1.6096 H 1 <0> 0.4213 11 C8 -0.7320 -1.6359 -1.6748 C.2 1 <0> 0.0439 12 C9 0.1417 -2.6571 -1.8297 C.2 1 <0> -0.1642 13 C10 1.6388 -2.4780 -1.8419 C.3 1 <0> -0.0679 14 C11 1.9414 -0.9877 -2.0519 C.3 1 <0> -0.0116 15 C12 -0.2929 -0.2039 -1.4999 C.3 1 <0> -0.0881 16 H2 -0.4311 0.3398 -2.4344 H 1 <0> 0.2695 17 C13 -1.1119 0.4639 -0.3939 C.3 1 <0> -0.1336 18 C14 -0.6325 1.9113 -0.2287 C.3 1 <0> -0.0736 19 H3 -1.1826 2.3884 0.5825 H 1 <0> 0.1345 20 C15 0.8625 1.9093 0.0967 C.3 1 <0> -0.0949 21 H4 1.0252 1.3927 1.0426 H 1 <0> 0.0978 22 C16 1.6285 1.1866 -1.0134 C.3 1 <0> -0.1750 23 C17 1.3687 3.3455 0.2233 C.3 1 <0> -0.1007 24 C18 1.1295 4.0932 -1.0899 C.3 1 <0> 0.0339 25 H5 1.4899 5.1176 -0.9962 H 1 <0> 0.1069 26 C19 -0.3691 4.1052 -1.3997 C.3 1 <0> 0.0890 27 H6 -0.5432 4.6422 -2.3321 H 1 <0> 0.0881 28 C20 -0.8708 2.6670 -1.5379 C.3 1 <0> -0.0820 29 H7 -1.9372 2.6749 -1.7634 H 1 <0> 0.1374 30 C21 -0.1275 1.9815 -2.6553 C.2 1 <0> 0.4160 31 O2 1.0147 2.2907 -2.8999 O.2 1 <0> -0.3555 32 O3 -0.7342 1.0275 -3.3788 O.3 1 <0> -0.3010 33 C22 -0.0096 0.5085 -4.5251 C.3 1 <0> -0.0028 34 O4 -1.0702 4.7546 -0.3372 O.3 1 <0> -0.3615 35 C23 -1.2199 6.1644 -0.5160 C.3 1 <0> 0.0234 36 O5 1.8418 3.4252 -2.1645 O.3 1 <0> -0.2701 37 C24 2.1920 4.1772 -3.2264 C.2 1 <0> 0.4930 38 O6 1.8308 5.3353 -3.2963 O.2 1 <0> -0.4939 39 C25 3.0136 3.5947 -4.3037 C.ar 1 <0> -0.0493 40 C26 3.4661 2.2762 -4.2040 C.ar 1 <0> -0.1838 41 C27 4.2315 1.7311 -5.2176 C.ar 1 <0> 0.1312 42 C28 4.5607 2.4978 -6.3324 C.ar 1 <0> 0.0716 43 C29 4.1160 3.8136 -6.4317 C.ar 1 <0> 0.1452 44 C30 3.3459 4.3621 -5.4236 C.ar 1 <0> -0.1689 45 O7 4.4393 4.5596 -7.5219 O.3 1 <0> -0.2941 46 C31 3.9492 5.9014 -7.5585 C.3 1 <0> 0.0196 47 O8 5.3176 1.9611 -7.3250 O.3 1 <0> -0.3118 48 C32 6.7347 2.1060 -7.2108 C.3 1 <0> 0.0351 49 O9 4.6675 0.4463 -5.1238 O.3 1 <0> -0.2897 50 C33 4.2016 -0.3172 -4.0093 C.3 1 <0> 0.0135 51 H8 -4.0386 -8.6863 -2.5476 H 1 <0> 0.1061 52 H9 -2.5914 -8.0963 -3.3997 H 1 <0> 0.0599 53 H10 -2.5503 -8.3358 -1.6364 H 1 <0> 0.0595 54 H11 -1.0710 -7.1578 -2.4089 H 1 <0> 0.1338 55 H12 0.7508 -5.5145 -2.2272 H 1 <0> 0.1373 56 H13 -4.0588 -4.1221 -1.9273 H 1 <0> 0.1415 57 H14 2.0722 -3.0596 -2.6555 H 1 <0> 0.1176 58 H15 2.0564 -2.8076 -0.8905 H 1 <0> 0.0984 59 H16 1.7031 -0.7099 -3.0786 H 1 <0> 0.1233 60 H17 2.9982 -0.8012 -1.8610 H 1 <0> 0.1295 61 H18 -0.9709 -0.0767 0.5421 H 1 <0> 0.0928 62 H19 -2.1678 0.4574 -0.6640 H 1 <0> 0.1091 63 H20 2.6910 1.1691 -0.7707 H 1 <0> 0.1229 64 H21 1.4795 1.7082 -1.9588 H 1 <0> 0.2637 65 H22 0.8348 3.8486 1.0296 H 1 <0> 0.1139 66 H23 2.4356 3.3359 0.4461 H 1 <0> 0.0900 67 H24 -0.5605 -0.3281 -4.9548 H 1 <0> 0.1308 68 H25 0.0989 1.2944 -5.2726 H 1 <0> 0.0996 69 H26 0.9768 0.1697 -4.2084 H 1 <0> 0.0732 70 H27 -1.7759 6.3574 -1.4334 H 1 <0> 0.0525 71 H28 -1.7619 6.5827 0.3322 H 1 <0> 0.1018 72 H29 -0.2359 6.6287 -0.5830 H 1 <0> 0.0521 73 H30 3.2149 1.6825 -3.3375 H 1 <0> 0.1396 74 H31 3.0015 5.3828 -5.5009 H 1 <0> 0.1528 75 H32 4.3355 6.4528 -6.7013 H 1 <0> 0.0620 76 H33 4.2784 6.3835 -8.4790 H 1 <0> 0.1117 77 H34 2.8598 5.8914 -7.5231 H 1 <0> 0.0617 78 H35 7.2183 1.6341 -8.0662 H 1 <0> 0.1007 79 H36 6.9909 3.1652 -7.1873 H 1 <0> 0.0499 80 H37 7.0758 1.6291 -6.2919 H 1 <0> 0.0483 81 H38 4.7107 -1.2809 -3.9909 H 1 <0> 0.1125 82 H39 4.4117 0.2224 -3.0859 H 1 <0> 0.0574 83 H40 3.1271 -0.4756 -4.1012 H 1 <0> 0.0488 84 N2 1.1288 -0.2027 -1.0914 N.4 1 <0> -0.3711 85 H41 1.2067 -0.6350 -0.1634 H 1 <0> 0.4092 @BOND 1 1 2 1 2 1 51 1 3 1 52 1 4 1 53 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 54 1 10 5 6 ar 11 5 55 1 12 6 12 1 13 6 7 ar 14 7 8 ar 15 7 9 1 16 8 56 1 17 9 10 1 18 9 11 1 19 11 15 1 20 11 12 2 21 12 13 1 22 13 14 1 23 13 57 1 24 13 58 1 25 14 59 1 26 14 60 1 27 14 84 1 28 15 16 1 29 15 17 1 30 15 84 1 31 17 18 1 32 17 61 1 33 17 62 1 34 18 19 1 35 18 28 1 36 18 20 1 37 20 21 1 38 20 22 1 39 20 23 1 40 22 63 1 41 22 64 1 42 22 84 1 43 23 24 1 44 23 65 1 45 23 66 1 46 24 25 1 47 24 26 1 48 24 36 1 49 26 27 1 50 26 28 1 51 26 34 1 52 28 29 1 53 28 30 1 54 30 31 2 55 30 32 1 56 32 33 1 57 33 67 1 58 33 68 1 59 33 69 1 60 34 35 1 61 35 70 1 62 35 71 1 63 35 72 1 64 36 37 1 65 37 38 2 66 37 39 1 67 39 44 ar 68 39 40 ar 69 40 41 ar 70 40 73 1 71 41 42 ar 72 41 49 1 73 42 43 ar 74 42 47 1 75 43 44 ar 76 43 45 1 77 44 74 1 78 45 46 1 79 46 75 1 80 46 76 1 81 46 77 1 82 47 48 1 83 48 78 1 84 48 79 1 85 48 80 1 86 49 50 1 87 50 81 1 88 50 82 1 89 50 83 1 90 84 85 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 ZINC19364228 65 68 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1934 2.6512 -0.4137 C.3 1 <0> -0.1416 2 C2 -1.1215 1.1351 -0.2203 C.3 1 <0> -0.0388 3 C3 -0.5204 0.8240 1.1519 C.3 1 <0> -0.1430 4 C4 -2.5294 0.5426 -0.3065 C.3 1 <0> -0.1498 5 C5 -0.2559 0.5320 -1.2964 C.ar 1 <0> -0.0276 6 C6 -0.7858 -0.4016 -2.1672 C.ar 1 <0> -0.1179 7 C7 0.0082 -0.9549 -3.1543 C.ar 1 <0> -0.0918 8 C8 1.3320 -0.5743 -3.2708 C.ar 1 <0> -0.1695 9 C9 1.8617 0.3600 -2.4005 C.ar 1 <0> -0.0893 10 C10 1.0665 0.9164 -1.4161 C.ar 1 <0> -0.1119 11 C11 2.1979 -1.1782 -4.3463 C.3 1 <0> 0.0470 12 N1 2.1109 -0.3589 -5.5625 N.4 1 <0> -0.3850 13 C12 0.7410 -0.4099 -6.0899 C.3 1 <0> -0.0046 14 C13 0.6453 0.4585 -7.3463 C.3 1 <0> 0.0273 15 N2 1.5951 -0.0354 -8.3533 N.3 1 <0> -0.5296 16 C14 2.9685 -0.0137 -7.8304 C.3 1 <0> 0.0235 17 C15 3.0451 -0.8782 -6.5701 C.3 1 <0> -0.0010 18 C16 1.4932 0.7388 -9.5975 C.3 1 <0> 0.1789 19 H1 1.7421 1.7811 -9.3983 H 1 <0> 0.0691 20 C17 0.0860 0.6512 -10.1298 C.ar 1 <0> -0.0956 21 C18 -0.5675 -0.5665 -10.1586 C.ar 1 <0> -0.0940 22 C19 -1.8583 -0.6468 -10.6468 C.ar 1 <0> -0.1210 23 C20 -2.4957 0.4907 -11.1058 C.ar 1 <0> -0.1082 24 C21 -1.8424 1.7086 -11.0762 C.ar 1 <0> -0.1154 25 C22 -0.5532 1.7896 -10.5840 C.ar 1 <0> -0.1093 26 C23 2.4516 0.1794 -10.6171 C.ar 1 <0> -0.0899 27 C24 2.5596 -1.1883 -10.7865 C.ar 1 <0> -0.0820 28 C25 3.4385 -1.7019 -11.7215 C.ar 1 <0> -0.1124 29 C26 4.2102 -0.8468 -12.4880 C.ar 1 <0> -0.0268 30 C27 4.1017 0.5219 -12.3180 C.ar 1 <0> -0.1072 31 C28 3.2184 1.0345 -11.3866 C.ar 1 <0> -0.0962 32 Cl1 5.3147 -1.4912 -13.6621 Cl 1 <0> -0.0575 33 H2 -0.1903 3.0733 -0.3523 H 1 <0> 0.0584 34 H3 -1.6216 2.8728 -1.3912 H 1 <0> 0.0572 35 H4 -1.8195 3.0874 0.3646 H 1 <0> 0.0676 36 H5 -1.1464 1.2603 1.9302 H 1 <0> 0.0676 37 H6 -0.4691 -0.2560 1.2897 H 1 <0> 0.0590 38 H7 0.4827 1.2461 1.2133 H 1 <0> 0.0588 39 H8 -2.9577 0.7643 -1.2840 H 1 <0> 0.0600 40 H9 -2.4782 -0.5374 -0.1687 H 1 <0> 0.0611 41 H10 -3.1555 0.9789 0.4718 H 1 <0> 0.0671 42 H11 -1.8200 -0.6990 -2.0763 H 1 <0> 0.1397 43 H12 -0.4056 -1.6849 -3.8343 H 1 <0> 0.1303 44 H13 2.8960 0.6571 -2.4913 H 1 <0> 0.1297 45 H14 1.4794 1.6491 -0.7385 H 1 <0> 0.1338 46 H15 3.2321 -1.2117 -4.0039 H 1 <0> 0.1359 47 H16 1.8543 -2.1895 -4.5641 H 1 <0> 0.1355 48 H17 0.4860 -1.4398 -6.3398 H 1 <0> 0.1371 49 H18 0.0475 -0.0365 -5.3365 H 1 <0> 0.1355 50 H19 -0.3674 0.4090 -7.7464 H 1 <0> 0.1264 51 H20 0.8870 1.4910 -7.0940 H 1 <0> 0.0607 52 H21 3.6507 -0.4077 -8.5837 H 1 <0> 0.1266 53 H22 3.2485 1.0110 -7.5861 H 1 <0> 0.0620 54 H23 4.0597 -0.8520 -6.1726 H 1 <0> 0.1360 55 H24 2.7783 -1.9057 -6.8175 H 1 <0> 0.1386 56 H25 -0.0696 -1.4552 -9.8000 H 1 <0> 0.1270 57 H26 -2.3687 -1.5983 -10.6700 H 1 <0> 0.1250 58 H27 -3.5039 0.4278 -11.4879 H 1 <0> 0.1257 59 H28 -2.3403 2.5973 -11.4351 H 1 <0> 0.1264 60 H29 -0.0442 2.7418 -10.5574 H 1 <0> 0.1208 61 H30 1.9574 -1.8557 -10.1879 H 1 <0> 0.1371 62 H31 3.5230 -2.7704 -11.8535 H 1 <0> 0.1363 63 H32 4.7041 1.1898 -12.9158 H 1 <0> 0.1377 64 H33 3.1301 2.1030 -11.2572 H 1 <0> 0.1310 65 H34 2.3508 0.5961 -5.3423 H 1 <0> 0.4194 @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 5 1 8 3 36 1 9 3 37 1 10 3 38 1 11 4 39 1 12 4 40 1 13 4 41 1 14 5 10 ar 15 5 6 ar 16 6 7 ar 17 6 42 1 18 7 8 ar 19 7 43 1 20 8 9 ar 21 8 11 1 22 9 10 ar 23 9 44 1 24 10 45 1 25 11 12 1 26 11 46 1 27 11 47 1 28 12 17 1 29 12 13 1 30 12 65 1 31 13 14 1 32 13 48 1 33 13 49 1 34 14 15 1 35 14 50 1 36 14 51 1 37 15 16 1 38 15 18 1 39 16 17 1 40 16 52 1 41 16 53 1 42 17 54 1 43 17 55 1 44 18 19 1 45 18 20 1 46 18 26 1 47 20 25 ar 48 20 21 ar 49 21 22 ar 50 21 56 1 51 22 23 ar 52 22 57 1 53 23 24 ar 54 23 58 1 55 24 25 ar 56 24 59 1 57 25 60 1 58 26 31 ar 59 26 27 ar 60 27 28 ar 61 27 61 1 62 28 29 ar 63 28 62 1 64 29 30 ar 65 29 32 1 66 30 31 ar 67 30 63 1 68 31 64 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 ZINC00527386 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3782 0.0096 C.ar 1 <0> -0.0786 2 C2 1.1703 2.0860 0.0021 C.ar 1 <0> -0.1478 3 C3 2.3786 1.4101 -0.0131 C.ar 1 <0> 0.1155 4 C4 2.3962 0.0256 -0.0207 C.ar 1 <0> -0.1485 5 C5 1.2079 -0.6800 -0.0132 C.ar 1 <0> -0.0833 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1160 7 C7 -1.2930 -0.7747 0.0103 C.3 1 <0> -0.0467 8 H1 -2.1314 -0.0783 0.0220 H 1 <0> 0.1035 9 C8 -1.3504 -1.6663 1.2540 C.3 1 <0> -0.1398 10 C9 -2.6302 -2.5042 1.2156 C.3 1 <0> -0.0090 11 N1 -2.6348 -3.3421 0.0104 N.4 1 <0> -0.5052 12 C10 -2.6523 -2.4927 -1.1866 C.3 1 <0> -0.0061 13 C11 -1.3743 -1.6529 -1.2416 C.3 1 <0> -0.1007 14 H2 -0.5077 -2.3130 -1.2801 H 1 <0> 0.1106 15 C12 -1.3973 -0.7654 -2.4877 C.3 1 <0> 0.0632 16 O1 -1.3556 -1.5854 -3.6573 O.3 1 <0> -0.3149 17 C13 -1.3694 -0.9484 -4.8586 C.ar 1 <0> 0.1338 18 C14 -1.4163 0.4369 -4.9082 C.ar 1 <0> -0.1955 19 C15 -1.4304 1.0865 -6.1281 C.ar 1 <0> -0.0597 20 C16 -1.3978 0.3558 -7.3046 C.ar 1 <0> 0.0066 21 C17 -1.3507 -1.0351 -7.2573 C.ar 1 <0> 0.0775 22 C18 -1.3310 -1.6838 -6.0334 C.ar 1 <0> -0.1326 23 O2 -1.3260 -1.5147 -8.5352 O.3 1 <0> -0.3028 24 C19 -1.7704 -0.4244 -9.3640 C.3 1 <0> 0.2131 25 O3 -1.4025 0.7478 -8.6132 O.3 1 <0> -0.3042 26 F1 3.5396 2.1009 -0.0209 F 1 <0> -0.1301 27 H3 -0.9592 1.9052 0.0260 H 1 <0> 0.1361 28 H4 1.1554 3.1659 0.0077 H 1 <0> 0.1428 29 H5 3.3381 -0.5027 -0.0329 H 1 <0> 0.1414 30 H6 1.2213 -1.7599 -0.0195 H 1 <0> 0.1298 31 H7 -0.4833 -2.3267 1.2687 H 1 <0> 0.0938 32 H8 -1.3497 -1.0436 2.1486 H 1 <0> 0.1200 33 H9 -2.6744 -3.1401 2.0998 H 1 <0> 0.1375 34 H10 -3.4966 -1.8429 1.2011 H 1 <0> 0.1332 35 H11 -1.8072 -3.9191 0.0000 H 1 <0> 0.4292 36 H12 -2.7128 -3.1202 -2.0759 H 1 <0> 0.1435 37 H13 -3.5182 -1.8317 -1.1499 H 1 <0> 0.1340 38 H14 -2.3107 -0.1706 -2.4933 H 1 <0> 0.0766 39 H15 -0.5321 -0.1026 -2.4777 H 1 <0> 0.0872 40 H16 -1.4421 1.0088 -3.9923 H 1 <0> 0.1409 41 H17 -1.4672 2.1652 -6.1642 H 1 <0> 0.1431 42 H18 -1.2900 -2.7623 -5.9944 H 1 <0> 0.1446 43 H19 -1.2571 -0.4402 -10.3254 H 1 <0> 0.1387 44 H20 -2.8505 -0.4658 -9.5047 H 1 <0> 0.0906 45 H21 -3.4535 -3.9318 0.0151 H 1 <0> 0.4349 @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 13 1 15 7 9 1 16 9 10 1 17 9 31 1 18 9 32 1 19 10 11 1 20 10 33 1 21 10 34 1 22 11 12 1 23 11 35 1 24 11 45 1 25 12 13 1 26 12 36 1 27 12 37 1 28 13 14 1 29 13 15 1 30 15 16 1 31 15 38 1 32 15 39 1 33 16 17 1 34 17 22 ar 35 17 18 ar 36 18 19 ar 37 18 40 1 38 19 20 ar 39 19 41 1 40 20 25 1 41 20 21 ar 42 21 22 ar 43 21 23 1 44 22 42 1 45 23 24 1 46 24 25 1 47 24 43 1 48 24 44 1 @MOLECULE ZINC03973334 46 49 0 0 0 SMALL USER_CHARGES @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> -0.1254 3 C3 -1.4161 -0.5359 0.0796 C.3 1 <0> -0.0975 4 C4 -2.0735 0.1111 1.3078 C.3 1 <0> -0.1240 5 C5 -1.2952 -0.1749 2.5894 C.3 1 <0> -0.0611 6 H1 -1.3544 -1.2397 2.8150 H 1 <0> 0.0792 7 C6 0.1807 0.2348 2.4666 C.3 1 <0> -0.0758 8 H2 0.2529 1.3128 2.3223 H 1 <0> 0.0959 9 C7 0.7516 -0.5249 1.2573 C.3 1 <0> -0.0794 10 H3 0.6105 -1.5998 1.3703 H 1 <0> 0.0872 11 C8 2.2046 -0.1882 0.8977 C.3 1 <0> -0.1127 12 C9 2.2728 -0.5571 -0.6094 C.3 1 <0> -0.1840 13 C10 0.8440 -0.4931 -1.1394 C.2 1 <0> 0.3797 14 O1 0.4675 -0.7776 -2.2509 O.2 1 <0> -0.4369 15 C11 0.9409 -0.1701 3.7352 C.3 1 <0> -0.0774 16 C12 0.2808 0.4850 4.9321 C.2 1 <0> -0.1104 17 C13 0.9879 1.1194 5.8704 C.2 1 <0> -0.1544 18 C14 -1.1899 0.3797 4.9991 C.2 1 <0> 0.0089 19 C15 -1.7902 0.0847 6.1666 C.2 1 <0> -0.2182 20 C16 -3.2428 -0.0865 6.2205 C.2 1 <0> 0.4069 21 O2 -3.8065 -0.2932 7.2804 O.2 1 <0> -0.4574 22 C17 -4.0082 -0.0037 4.9642 C.2 1 <0> -0.2174 23 C18 -3.4010 0.3123 3.8319 C.2 1 <0> -0.0699 24 C19 -1.9257 0.6191 3.7375 C.3 1 <0> -0.0120 25 C20 -1.7835 2.1062 3.4072 C.3 1 <0> -0.1446 26 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0632 27 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0613 28 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0805 29 H7 -1.9649 -0.2639 -0.8221 H 1 <0> 0.0738 30 H8 -1.4009 -1.6197 0.1939 H 1 <0> 0.0684 31 H9 -2.1234 1.1893 1.1565 H 1 <0> 0.0772 32 H10 -3.0863 -0.2778 1.4139 H 1 <0> 0.0704 33 H11 2.4040 0.8731 1.0458 H 1 <0> 0.0790 34 H12 2.8979 -0.7979 1.4771 H 1 <0> 0.0787 35 H13 2.9004 0.1582 -1.1408 H 1 <0> 0.0988 36 H14 2.6706 -1.5648 -0.7294 H 1 <0> 0.0980 37 H15 0.9103 -1.2537 3.8490 H 1 <0> 0.0788 38 H16 1.9765 0.1621 3.6620 H 1 <0> 0.0801 39 H17 2.0633 1.1769 5.7895 H 1 <0> 0.1118 40 H18 0.4843 1.5751 6.7101 H 1 <0> 0.1053 41 H19 -1.2000 -0.0254 7.0644 H 1 <0> 0.1390 42 H20 -5.0698 -0.2022 4.9675 H 1 <0> 0.1390 43 H21 -3.9952 0.3507 2.9309 H 1 <0> 0.1316 44 H22 -2.2976 2.3211 2.4703 H 1 <0> 0.0737 45 H23 -2.2242 2.7000 4.2080 H 1 <0> 0.0619 46 H24 -0.7274 2.3570 3.3078 H 1 <0> 0.0739 @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 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 18 1 34 17 39 1 35 17 40 1 36 18 24 1 37 18 19 2 38 19 20 1 39 19 41 1 40 20 21 2 41 20 22 1 42 22 23 2 43 22 42 1 44 23 24 1 45 23 43 1 46 24 25 1 47 25 44 1 48 25 45 1 49 25 46 1 @MOLECULE ZINC04097426 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0582 1.4326 -0.0932 C.3 1 <0> -0.0174 2 C2 1.4600 2.0177 -0.2786 C.3 1 <0> 0.0589 3 H1 2.0720 1.7790 0.5912 H 1 <0> 0.0866 4 C3 2.0972 1.4141 -1.5335 C.3 1 <0> 0.0245 5 H2 1.5136 1.6954 -2.4100 H 1 <0> 0.0903 6 C4 2.1180 -0.1114 -1.4002 C.3 1 <0> 0.1132 7 H3 2.7437 -0.3942 -0.5536 H 1 <0> 0.0954 8 C5 0.6919 -0.6176 -1.1732 C.3 1 <0> 0.0332 9 H4 0.0672 -0.3344 -2.0203 H 1 <0> 0.1567 10 N1 0.1481 -0.0250 0.0547 N.4 1 <0> -0.3697 11 C6 -1.1906 -0.5733 0.3100 C.3 1 <0> -0.0097 12 C7 -1.6812 -0.1033 1.6809 C.3 1 <0> 0.0488 13 O1 -1.9530 1.2988 1.6346 O.3 1 <0> -0.5731 14 C8 0.7077 -2.1416 -1.0388 C.3 1 <0> 0.0563 15 O2 1.5849 -2.5169 0.0250 O.3 1 <0> -0.5784 16 O3 2.6451 -0.6878 -2.5968 O.3 1 <0> -0.5418 17 O4 3.4334 1.9014 -1.6725 O.3 1 <0> -0.5488 18 O5 1.3695 3.4364 -0.4236 O.3 1 <0> -0.5398 19 H5 -0.3984 1.8604 0.7993 H 1 <0> 0.1754 20 H6 -0.5530 1.6721 -0.9634 H 1 <0> 0.1362 21 H7 -1.8785 -0.2259 -0.4608 H 1 <0> 0.1421 22 H8 -1.1464 -1.6622 0.2936 H 1 <0> 0.1498 23 H9 -2.5916 -0.6414 1.9450 H 1 <0> 0.1017 24 H10 -0.9130 -0.3000 2.4287 H 1 <0> 0.0742 25 H11 -2.2689 1.6661 2.4715 H 1 <0> 0.4078 26 H12 -0.2994 -2.4977 -0.8221 H 1 <0> 0.0772 27 H13 1.0571 -2.5849 -1.9713 H 1 <0> 0.1054 28 H14 1.6442 -3.4715 0.1676 H 1 <0> 0.4107 29 H15 3.5471 -0.4075 -2.8042 H 1 <0> 0.4109 30 H16 3.4946 2.8628 -1.7564 H 1 <0> 0.3952 31 H17 2.2229 3.8746 -0.5453 H 1 <0> 0.3999 32 H18 0.7538 -0.2466 0.8307 H 1 <0> 0.4280 @BOND 1 1 10 1 2 1 2 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 32 1 19 11 12 1 20 11 21 1 21 11 22 1 22 12 13 1 23 12 23 1 24 12 24 1 25 13 25 1 26 14 15 1 27 14 26 1 28 14 27 1 29 15 28 1 30 16 29 1 31 17 30 1 32 18 31 1 @MOLECULE ZINC13831145 35 37 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.ar 1 <0> -0.0627 3 C3 0.0057 -0.6889 -1.1976 C.ar 1 <0> -0.1105 4 C4 0.0240 -2.0714 -1.2060 C.ar 1 <0> -0.0959 5 C5 0.0386 -2.7729 -0.0142 C.ar 1 <0> -0.1137 6 C6 0.0355 -2.0941 1.1883 C.ar 1 <0> -0.0955 7 C7 0.0230 -0.7054 1.2001 C.ar 1 <0> 0.0919 8 N1 0.0256 -0.0139 2.4181 N.am 1 <0> -0.4929 9 C8 -1.1552 0.2988 3.0193 C.2 1 <0> 0.3331 10 N2 -1.2347 0.9368 4.1468 N.2 1 <0> -0.4760 11 C9 -0.1253 1.3425 4.8149 C.ar 1 <0> 0.0865 12 C10 -0.2125 2.0286 6.0283 C.ar 1 <0> -0.0486 13 C11 0.9261 2.4208 6.6723 C.ar 1 <0> -0.1472 14 C12 2.1836 2.1459 6.1350 C.ar 1 <0> 0.2112 15 C13 2.2990 1.4673 4.9337 C.ar 1 <0> -0.1326 16 C14 1.1457 1.0613 4.2660 C.ar 1 <0> -0.1349 17 C15 1.2021 0.3330 2.9902 C.2 1 <0> 0.5510 18 O1 2.2657 0.0558 2.4668 O.2 1 <0> -0.4961 19 N3 3.3340 2.5584 6.8132 N.pl3 1 <0> -0.8712 20 C16 -2.4352 -0.1168 2.3409 C.3 1 <0> 0.1257 21 F1 -3.5270 0.2948 3.1128 F 1 <0> -0.1798 22 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0777 23 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0786 24 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0617 25 H4 -0.0060 -0.1439 -2.1299 H 1 <0> 0.1340 26 H5 0.0264 -2.6045 -2.1453 H 1 <0> 0.1324 27 H6 0.0521 -3.8528 -0.0241 H 1 <0> 0.1340 28 H7 0.0466 -2.6426 2.1186 H 1 <0> 0.1286 29 H8 -1.1792 2.2491 6.4566 H 1 <0> 0.1438 30 H9 0.8518 2.9513 7.6100 H 1 <0> 0.1356 31 H10 3.2732 1.2552 4.5184 H 1 <0> 0.1375 32 H11 3.2564 3.0343 7.6549 H 1 <0> 0.4025 33 H12 4.2100 2.3687 6.4422 H 1 <0> 0.4024 34 H13 -2.4913 0.3466 1.3559 H 1 <0> 0.1052 35 H14 -2.4542 -1.2013 2.2339 H 1 <0> 0.1058 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 25 1 9 4 5 ar 10 4 26 1 11 5 6 ar 12 5 27 1 13 6 7 ar 14 6 28 1 15 7 8 1 16 8 17 am 17 8 9 1 18 9 10 2 19 9 20 1 20 10 11 1 21 11 16 ar 22 11 12 ar 23 12 13 ar 24 12 29 1 25 13 14 ar 26 13 30 1 27 14 15 ar 28 14 19 1 29 15 16 ar 30 15 31 1 31 16 17 1 32 17 18 2 33 19 32 1 34 19 33 1 35 20 21 1 36 20 34 1 37 20 35 1 @MOLECULE ZINC05273674 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1941 1.4996 -0.1374 C.3 1 <0> -0.1792 2 C2 0.0002 -0.0118 0.0000 C.3 1 <0> 0.0723 3 H1 0.3959 -0.5108 -0.8846 H 1 <0> 0.1027 4 C3 -1.4688 -0.3195 0.1354 C.2 1 <0> 0.5211 5 O1 -1.8956 -0.7995 1.1642 O.2 1 <0> -0.5077 6 N1 -2.3084 -0.0614 -0.8869 N.am 1 <0> -0.6948 7 C4 -3.7365 -0.3605 -0.7553 C.3 1 <0> 0.0774 8 H2 -3.9353 -1.1498 -0.0302 H 1 <0> 0.1307 9 C5 -4.4345 -0.5785 -2.0931 C.3 1 <0> 0.1211 10 H3 -5.1263 -1.4188 -2.1515 H 1 <0> 0.1581 11 N2 -5.0078 0.7613 -1.8455 N.am 1 <0> -0.5157 12 C6 -4.5889 0.8675 -0.5519 C.2 1 <0> 0.5120 13 O2 -4.8079 1.6254 0.3693 O.2 1 <0> -0.4231 14 C7 -4.5679 1.8230 -2.7571 C.3 1 <0> 0.0226 15 H4 -3.7215 2.3459 -2.3119 H 1 <0> 0.0678 16 C8 -4.1425 1.2551 -4.1394 C.3 1 <0> 0.0519 17 S1 -3.3545 -0.3381 -3.5610 S.3 1 <0> -0.3233 18 C9 -5.3542 0.9849 -5.0337 C.3 1 <0> -0.1322 19 C10 -3.1283 2.1660 -4.8339 C.3 1 <0> -0.1258 20 C11 -5.6985 2.7994 -2.9564 C.2 1 <0> 0.5126 21 O3 -6.7551 2.6364 -2.3703 O.co2 1 <0> -0.6564 22 O4 -5.5565 3.7522 -3.7037 O.co2 1 <0> -0.6848 23 O5 0.6932 -0.4774 1.1597 O.3 1 <0> -0.2837 24 C12 2.0139 -0.7639 1.0157 C.ar 1 <0> 0.1318 25 C13 2.7206 -1.3304 2.0666 C.ar 1 <0> -0.1495 26 C14 4.0628 -1.6212 1.9175 C.ar 1 <0> -0.0806 27 C15 4.7021 -1.3476 0.7224 C.ar 1 <0> -0.1609 28 C16 4.0001 -0.7826 -0.3262 C.ar 1 <0> -0.0793 29 C17 2.6562 -0.4957 -0.1843 C.ar 1 <0> -0.2126 30 H5 1.2566 1.7222 -0.2353 H 1 <0> 0.0791 31 H6 -0.3345 1.8548 -1.0220 H 1 <0> 0.0811 32 H7 -0.2017 1.9986 0.7471 H 1 <0> 0.0785 33 H8 -1.9671 0.3225 -1.7097 H 1 <0> 0.4139 34 H9 -5.9000 1.9143 -5.1966 H 1 <0> 0.0902 35 H10 -5.0176 0.5886 -5.9917 H 1 <0> 0.0601 36 H11 -6.0082 0.2594 -4.5499 H 1 <0> 0.0616 37 H12 -2.2383 2.2599 -4.2116 H 1 <0> 0.0589 38 H13 -2.8542 1.7365 -5.7975 H 1 <0> 0.0639 39 H14 -3.5697 3.1508 -4.9874 H 1 <0> 0.1010 40 H15 2.2218 -1.5437 3.0005 H 1 <0> 0.1320 41 H16 4.6134 -2.0622 2.7353 H 1 <0> 0.1288 42 H17 5.7516 -1.5753 0.6080 H 1 <0> 0.1227 43 H18 4.5017 -0.5695 -1.2586 H 1 <0> 0.1249 44 H19 2.1073 -0.0584 -1.0052 H 1 <0> 0.1307 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 4 1 7 2 23 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 33 1 12 7 8 1 13 7 12 1 14 7 9 1 15 9 10 1 16 9 17 1 17 9 11 1 18 11 12 am 19 11 14 1 20 12 13 2 21 14 15 1 22 14 16 1 23 14 20 1 24 16 17 1 25 16 18 1 26 16 19 1 27 18 34 1 28 18 35 1 29 18 36 1 30 19 37 1 31 19 38 1 32 19 39 1 33 20 21 2 34 20 22 1 35 23 24 1 36 24 29 ar 37 24 25 ar 38 25 26 ar 39 25 40 1 40 26 27 ar 41 26 41 1 42 27 28 ar 43 27 42 1 44 28 29 ar 45 28 43 1 46 29 44 1 @MOLECULE ZINC03830428 51 54 0 0 0 SMALL USER_CHARGES 8-(2-hydroxy-2-phenyl-acetyl)amino-7-oxo-4-[[1-(sulfomethyl)tetrazol-5-yl]sulfanylmethyl]-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylic acid @ATOM 1 C1 -1.5576 12.4747 4.3391 C.ar 1 <0> -0.1139 2 C2 -2.2597 11.3976 3.8314 C.ar 1 <0> -0.1100 3 C3 -2.5259 11.3224 2.4771 C.ar 1 <0> -0.1002 4 C4 -2.0900 12.3244 1.6303 C.ar 1 <0> -0.1206 5 C5 -1.3833 13.3989 2.1372 C.ar 1 <0> -0.1047 6 C6 -1.1217 13.4767 3.4924 C.ar 1 <0> -0.1170 7 C7 -2.3798 12.2422 0.1537 C.3 1 <0> 0.1389 8 H1 -3.2652 11.6276 -0.0091 H 1 <0> 0.1375 9 C8 -1.2023 11.6248 -0.5557 C.2 1 <0> 0.4974 10 O1 -0.5623 12.2794 -1.3512 O.2 1 <0> -0.5217 11 N1 -0.8604 10.3453 -0.3062 N.am 1 <0> -0.6915 12 C9 0.2843 9.7451 -0.9959 C.3 1 <0> 0.1271 13 H2 1.0045 10.4843 -1.3465 H 1 <0> 0.1507 14 C10 0.9185 8.5860 -0.2345 C.3 1 <0> 0.1280 15 H3 2.0083 8.5766 -0.2137 H 1 <0> 0.1504 16 N2 0.2546 7.7089 -1.2508 N.am 1 <0> -0.5601 17 C11 -0.1065 8.7257 -2.0525 C.2 1 <0> 0.5325 18 O2 -0.5629 8.8000 -3.1738 O.2 1 <0> -0.4468 19 C12 0.0280 6.3269 -1.1387 C.2 1 <0> 0.1804 20 C13 0.0280 5.7454 0.0512 C.2 1 <0> -0.2091 21 C14 0.3077 6.3583 1.3846 C.3 1 <0> -0.0125 22 S1 0.1259 8.1687 1.3551 S.3 1 <0> -0.2345 23 C15 -0.2898 4.2723 0.0607 C.3 1 <0> -0.0570 24 S2 1.2419 3.3258 0.2454 S.3 1 <0> 0.0510 25 C16 0.5935 1.6876 0.2256 C.2 1 <0> 0.2150 26 N3 -0.6719 1.3492 0.1047 N.2 1 <0> -0.3338 27 N4 -0.8001 0.0717 0.1282 N.2 1 <0> -0.0453 28 N5 0.3514 -0.4918 0.2634 N.2 1 <0> -0.0881 29 N6 1.3040 0.5399 0.3320 N.pl3 1 <0> -0.3353 30 C17 2.7544 0.4026 0.4858 C.3 1 <0> -0.4355 31 S3 3.5286 0.2962 -1.1513 S.o2 1 <0> 2.6162 32 O3 3.1643 -0.9214 -1.7868 O.2 1 <0> -1.0290 33 O4 3.4019 1.5360 -1.8341 O.2 1 <0> -1.0027 34 C18 -0.2157 5.5220 -2.3493 C.2 1 <0> 0.4932 35 O5 0.7206 5.0534 -2.9659 O.co2 1 <0> -0.5810 36 O6 -2.6105 13.5555 -0.3602 O.3 1 <0> -0.5263 37 H4 -1.3493 12.5333 5.3972 H 1 <0> 0.1223 38 H5 -2.6000 10.6146 4.4929 H 1 <0> 0.1267 39 H6 -3.0742 10.4807 2.0804 H 1 <0> 0.1289 40 H7 -1.0389 14.1795 1.4751 H 1 <0> 0.1211 41 H8 -0.5728 14.3180 3.8890 H 1 <0> 0.1229 42 H9 -1.3723 9.8217 0.3300 H 1 <0> 0.4159 43 H10 -0.3852 5.9445 2.1172 H 1 <0> 0.1211 44 H11 1.3268 6.1105 1.6817 H 1 <0> 0.0996 45 H12 -0.7749 3.9992 -0.8764 H 1 <0> 0.1273 46 H13 -0.9570 4.0499 0.8935 H 1 <0> 0.1016 47 H14 3.1470 1.2692 1.0178 H 1 <0> 0.1395 48 H15 2.9757 -0.5022 1.0519 H 1 <0> 0.1443 49 H16 -1.8625 14.1582 -0.2493 H 1 <0> 0.3816 50 O7 5.0182 0.1576 -0.8712 O.3 1 <0> -1.0649 51 O8 -1.4769 5.3057 -2.7722 O.co2 1 <0> -0.7295 @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 39 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 40 1 12 6 41 1 13 7 8 1 14 7 9 1 15 7 36 1 16 9 10 2 17 9 11 am 18 11 12 1 19 11 42 1 20 12 13 1 21 12 17 1 22 12 14 1 23 14 15 1 24 14 22 1 25 14 16 1 26 16 17 am 27 16 19 1 28 17 18 2 29 19 20 2 30 19 34 1 31 20 21 1 32 20 23 1 33 21 22 1 34 21 43 1 35 21 44 1 36 23 24 1 37 23 45 1 38 23 46 1 39 24 25 1 40 25 29 1 41 25 26 2 42 26 27 1 43 27 28 2 44 28 29 1 45 29 30 1 46 30 31 1 47 30 47 1 48 30 48 1 49 31 32 2 50 31 33 2 51 31 50 1 52 34 35 2 53 34 51 1 54 36 49 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 ZINC03860825 53 57 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> -0.3479 3 C2 0.5984 -0.5997 -1.0427 C.2 1 <0> 0.4737 4 O2 1.0877 0.0699 -1.9214 O.2 1 <0> -0.5039 5 C3 0.6575 -2.1036 -1.1196 C.3 1 <0> -0.0650 6 H1 1.1947 -2.4917 -0.2542 H 1 <0> 0.1260 7 C4 -0.7643 -2.6714 -1.1364 C.3 1 <0> 0.1104 8 H2 -1.2823 -2.3789 -0.2230 H 1 <0> 0.0803 9 C5 -0.7098 -4.1973 -1.2238 C.3 1 <0> -0.1531 10 C6 0.0283 -4.6160 -2.4980 C.3 1 <0> -0.1090 11 C7 1.4478 -4.0496 -2.4652 C.3 1 <0> -0.1066 12 H3 1.9678 -4.4265 -1.5844 H 1 <0> 0.0984 13 C8 1.3811 -2.5214 -2.3995 C.3 1 <0> -0.0762 14 H4 0.8340 -2.1460 -3.2643 H 1 <0> 0.1112 15 C9 2.8021 -1.9525 -2.4146 C.3 1 <0> -0.1520 16 C10 3.5142 -2.4494 -3.6743 C.3 1 <0> 0.1158 17 H5 2.9655 -2.1183 -4.5560 H 1 <0> 0.1480 18 C11 4.9207 -1.9091 -3.7260 C.2 1 <0> 0.0226 19 C12 5.9775 -2.6629 -4.1115 C.2 1 <0> -0.1599 20 C13 7.1508 -1.8219 -4.0411 C.ar 1 <0> -0.1001 21 C14 8.5026 -2.0504 -4.3178 C.ar 1 <0> -0.0652 22 C15 9.3608 -0.9941 -4.1376 C.ar 1 <0> -0.1357 23 C16 8.9212 0.2451 -3.7015 C.ar 1 <0> -0.0818 24 C17 7.5903 0.4991 -3.4190 C.ar 1 <0> -0.1277 25 C18 6.6952 -0.5542 -3.5938 C.ar 1 <0> 0.1109 26 N1 5.3444 -0.6471 -3.4127 N.pl3 1 <0> -0.5612 27 H6 4.7717 0.0739 -3.1078 H 1 <0> 0.4234 28 C19 5.8580 -4.1083 -4.5249 C.3 1 <0> -0.0677 29 C20 4.3745 -4.4075 -4.7852 C.3 1 <0> -0.0061 30 N2 3.5745 -3.9171 -3.6582 N.4 1 <0> -0.3774 31 C21 2.2119 -4.4657 -3.7230 C.3 1 <0> 0.0006 32 O3 -1.4686 -2.1563 -2.2680 O.3 1 <0> -0.5638 33 H7 1.0053 1.8021 0.0021 H 1 <0> 0.0628 34 H8 -0.5445 1.7859 -0.8732 H 1 <0> 0.0656 35 H9 -0.5275 1.7763 0.9067 H 1 <0> 0.1087 36 H10 -0.1842 -4.5917 -0.3542 H 1 <0> 0.0829 37 H11 -1.7242 -4.5957 -1.2448 H 1 <0> 0.0871 38 H12 0.0713 -5.7038 -2.5532 H 1 <0> 0.0818 39 H13 -0.4991 -4.2269 -3.3690 H 1 <0> 0.0847 40 H14 2.7600 -0.8634 -2.4237 H 1 <0> 0.1318 41 H15 3.3419 -2.2929 -1.5309 H 1 <0> 0.0903 42 H16 8.8550 -3.0132 -4.6571 H 1 <0> 0.1348 43 H17 10.4120 -1.1338 -4.3420 H 1 <0> 0.1279 44 H18 9.6417 1.0401 -3.5774 H 1 <0> 0.1311 45 H19 7.2605 1.4697 -3.0791 H 1 <0> 0.1352 46 H20 6.4334 -4.2800 -5.4346 H 1 <0> 0.1209 47 H21 6.2289 -4.7515 -3.7269 H 1 <0> 0.0998 48 H22 4.0584 -3.9085 -5.7013 H 1 <0> 0.1319 49 H23 4.2337 -5.4833 -4.8902 H 1 <0> 0.1399 50 H24 2.2638 -5.5532 -3.7749 H 1 <0> 0.1399 51 H25 1.6991 -4.0815 -4.6048 H 1 <0> 0.1347 52 H26 -2.3787 -2.4743 -2.3430 H 1 <0> 0.3915 53 H27 4.0031 -4.2176 -2.7956 H 1 <0> 0.4231 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 3 4 2 7 3 5 1 8 5 6 1 9 5 13 1 10 5 7 1 11 7 8 1 12 7 9 1 13 7 32 1 14 9 10 1 15 9 36 1 16 9 37 1 17 10 11 1 18 10 38 1 19 10 39 1 20 11 12 1 21 11 31 1 22 11 13 1 23 13 14 1 24 13 15 1 25 15 16 1 26 15 40 1 27 15 41 1 28 16 17 1 29 16 30 1 30 16 18 1 31 18 26 1 32 18 19 2 33 19 20 1 34 19 28 1 35 20 25 ar 36 20 21 ar 37 21 22 ar 38 21 42 1 39 22 23 ar 40 22 43 1 41 23 24 ar 42 23 44 1 43 24 25 ar 44 24 45 1 45 25 26 1 46 26 27 1 47 28 29 1 48 28 46 1 49 28 47 1 50 29 30 1 51 29 48 1 52 29 49 1 53 30 31 1 54 30 53 1 55 31 50 1 56 31 51 1 57 32 52 1 @MOLECULE ZINC05273673 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2904 1.2805 -0.1339 C.3 1 <0> -0.1760 2 C2 0.0643 -0.2276 -0.0104 C.3 1 <0> 0.0706 3 H1 0.5186 -0.7341 -0.8619 H 1 <0> 0.1011 4 C3 0.6930 -0.7270 1.2650 C.2 1 <0> 0.5213 5 O1 -0.0043 -1.1797 2.1480 O.2 1 <0> -0.5076 6 N1 2.0301 -0.6705 1.4243 N.am 1 <0> -0.6949 7 C4 2.6412 -1.1559 2.6641 C.3 1 <0> 0.0776 8 H2 1.9568 -1.1203 3.5117 H 1 <0> 0.1309 9 C5 3.9988 -0.5264 2.9560 C.3 1 <0> 0.1213 10 H3 4.1798 -0.2113 3.9836 H 1 <0> 0.1581 11 N2 4.5331 -1.8408 2.5413 N.am 1 <0> -0.5157 12 C6 3.3329 -2.4877 2.5088 C.2 1 <0> 0.5114 13 O2 2.9740 -3.6412 2.4011 O.2 1 <0> -0.4233 14 C7 5.3077 -1.8516 1.2956 C.3 1 <0> 0.0225 15 H4 4.6462 -2.1070 0.4678 H 1 <0> 0.0676 16 C8 5.9630 -0.4713 1.0134 C.3 1 <0> 0.0519 17 S1 4.5953 0.6286 1.6564 S.3 1 <0> -0.3227 18 C9 7.2517 -0.2856 1.8169 C.3 1 <0> -0.1321 19 C10 6.2022 -0.2575 -0.4826 C.3 1 <0> -0.1259 20 C11 6.3902 -2.8950 1.3990 C.2 1 <0> 0.5125 21 O3 6.4833 -3.5793 2.4038 O.co2 1 <0> -0.6564 22 O4 7.1728 -3.0548 0.4778 O.co2 1 <0> -0.6848 23 O5 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.2839 24 C12 -1.9654 -0.6068 -1.1888 C.ar 1 <0> 0.1314 25 C13 -1.2700 -0.3491 -2.3612 C.ar 1 <0> -0.2124 26 C14 -1.9093 -0.4601 -3.5808 C.ar 1 <0> -0.0791 27 C15 -3.2413 -0.8272 -3.6335 C.ar 1 <0> -0.1605 28 C16 -3.9368 -1.0841 -2.4664 C.ar 1 <0> -0.0807 29 C17 -3.3003 -0.9805 -1.2447 C.ar 1 <0> -0.1492 30 H5 1.3605 1.4873 -0.1511 H 1 <0> 0.0841 31 H6 -0.1643 1.6417 -1.0563 H 1 <0> 0.0773 32 H7 -0.1639 1.7870 0.7177 H 1 <0> 0.0766 33 H8 2.5878 -0.3084 0.7181 H 1 <0> 0.4139 34 H9 7.9634 -1.0660 1.5476 H 1 <0> 0.0902 35 H10 7.6816 0.6909 1.5936 H 1 <0> 0.0601 36 H11 7.0283 -0.3493 2.8818 H 1 <0> 0.0616 37 H12 5.2507 -0.3017 -1.0126 H 1 <0> 0.0589 38 H13 6.6615 0.7182 -0.6413 H 1 <0> 0.0639 39 H14 6.8647 -1.0366 -0.8596 H 1 <0> 0.1009 40 H15 -0.2297 -0.0617 -2.3206 H 1 <0> 0.1304 41 H16 -1.3684 -0.2597 -4.4938 H 1 <0> 0.1252 42 H17 -3.7395 -0.9131 -4.5879 H 1 <0> 0.1229 43 H18 -4.9772 -1.3703 -2.5102 H 1 <0> 0.1289 44 H19 -3.8427 -1.1855 -0.3336 H 1 <0> 0.1319 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 4 1 7 2 23 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 33 1 12 7 8 1 13 7 12 1 14 7 9 1 15 9 10 1 16 9 17 1 17 9 11 1 18 11 12 am 19 11 14 1 20 12 13 2 21 14 15 1 22 14 16 1 23 14 20 1 24 16 17 1 25 16 18 1 26 16 19 1 27 18 34 1 28 18 35 1 29 18 36 1 30 19 37 1 31 19 38 1 32 19 39 1 33 20 21 2 34 20 22 1 35 23 24 1 36 24 29 ar 37 24 25 ar 38 25 26 ar 39 25 40 1 40 26 27 ar 41 26 41 1 42 27 28 ar 43 27 42 1 44 28 29 ar 45 28 43 1 46 29 44 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 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 ZINC12503102 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6929 1.3538 -0.6306 C.3 1 <0> 0.0898 2 N1 0.2813 0.0127 -0.2084 N.pl3 1 <0> -0.9074 3 C2 -0.3034 -0.8721 -1.1345 C.2 1 <0> -0.2130 4 C3 -0.1716 -2.2409 -1.0492 C.2 1 <0> 0.3167 5 C4 0.5535 -2.8515 0.0417 C.2 1 <0> -0.0359 6 C5 0.9419 -2.1943 1.2183 C.2 1 <0> -0.6982 7 C6 1.6266 -2.9477 2.1419 C.2 1 <0> -0.0725 8 C7 1.8929 -4.2585 1.8888 C.2 1 <0> -0.2284 9 S1 1.1608 -4.4939 0.2748 S.3 1 <0> 0.1637 10 S2 0.5092 -0.4756 1.3692 S.o2 1 <0> 2.7012 11 O1 -0.7564 -0.4195 2.0130 O.2 1 <0> -0.9575 12 O2 1.6569 0.2051 1.8577 O.2 1 <0> -0.9672 13 O3 -0.7297 -3.0262 -2.0025 O.3 1 <0> -0.6203 14 C8 -1.0592 -0.3323 -2.1983 C.2 1 <0> 0.6000 15 O4 -1.0388 -0.8673 -3.2931 O.2 1 <0> -0.5128 16 N2 -1.8030 0.7745 -2.0028 N.am 1 <0> -0.6658 17 C9 -2.5949 1.2723 -3.0343 C.ar 1 <0> 0.3691 18 C10 -2.3165 0.9168 -4.3498 C.ar 1 <0> -0.1923 19 C11 -3.1115 1.4182 -5.3648 C.ar 1 <0> -0.0616 20 C12 -4.1621 2.2615 -5.0284 C.ar 1 <0> -0.2177 21 C13 -4.3810 2.5725 -3.7012 C.ar 1 <0> 0.1200 22 N3 -3.6092 2.0753 -2.7535 N.ar 1 <0> -0.5278 23 H1 1.7547 1.3473 -0.8767 H 1 <0> 0.0594 24 H2 0.1184 1.6508 -1.5080 H 1 <0> 0.0794 25 H3 0.5118 2.0610 0.1788 H 1 <0> 0.0635 26 H4 1.9536 -2.4995 3.0685 H 1 <0> 0.1332 27 H5 2.4143 -4.9747 2.5065 H 1 <0> 0.1886 28 H6 -1.7867 1.2243 -1.1435 H 1 <0> 0.4101 29 H7 -1.4907 0.2585 -4.5759 H 1 <0> 0.1760 30 H8 -2.9192 1.1599 -6.3957 H 1 <0> 0.1301 31 H9 -4.8013 2.6701 -5.7970 H 1 <0> 0.1264 32 H10 -5.1967 3.2282 -3.4349 H 1 <0> 0.1514 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 10 1 6 2 3 1 7 3 4 2 8 3 14 1 9 4 5 1 10 4 13 1 11 5 9 1 12 5 6 2 13 6 7 1 14 6 10 1 15 7 8 2 16 7 26 1 17 8 9 1 18 8 27 1 19 10 11 2 20 10 12 2 21 14 15 2 22 14 16 am 23 16 17 1 24 16 28 1 25 17 22 ar 26 17 18 ar 27 18 19 ar 28 18 29 1 29 19 20 ar 30 19 30 1 31 20 21 ar 32 20 31 1 33 21 22 ar 34 21 32 1 @MOLECULE ZINC14879985 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8673 0.7661 0.1693 C.3 1 <0> 0.0139 2 N1 0.6153 -0.6758 0.2928 N.3 1 <0> -0.5131 3 C2 1.2531 -1.2203 1.4990 C.3 1 <0> 0.0066 4 C3 -0.8257 -0.9610 0.2849 C.3 1 <0> 0.0515 5 H1 -1.3008 -0.4158 -0.5306 H 1 <0> 0.1313 6 C4 -1.0491 -2.4618 0.0953 C.3 1 <0> -0.0299 7 H2 -0.5750 -3.0049 0.9129 H 1 <0> 0.0792 8 C5 -0.4637 -2.9283 -1.2277 C.3 1 <0> 0.1220 9 H3 0.5441 -2.5245 -1.3241 H 1 <0> 0.0829 10 C6 -1.2702 -2.5056 -2.4329 C.3 1 <0> 0.0173 11 H4 -1.5797 -3.4194 -2.9402 H 1 <0> 0.0575 12 C7 -0.4055 -1.7428 -3.4090 C.2 1 <0> -0.0644 13 C8 0.9076 -1.6525 -3.2361 C.2 1 <0> -0.1973 14 C9 -1.0694 -1.0996 -4.5630 C.ar 1 <0> -0.0058 15 C10 -0.4108 -0.9093 -5.7693 C.ar 1 <0> -0.1340 16 C11 -1.0742 -0.3103 -6.8255 C.ar 1 <0> -0.1021 17 C12 -2.3880 0.1001 -6.6895 C.ar 1 <0> -0.1648 18 C13 -3.0638 -0.0773 -5.4906 C.ar 1 <0> 0.1402 19 C14 -2.4077 -0.6783 -4.4120 C.ar 1 <0> -0.1422 20 C15 -3.0829 -0.8745 -3.1192 C.2 1 <0> 0.4142 21 C16 -2.5139 -1.7327 -2.1416 C.2 1 <0> -0.4634 22 C17 -3.1516 -1.8217 -0.9545 C.2 1 <0> 0.2870 23 O1 -4.2887 -1.1342 -0.7266 O.3 1 <0> -0.6171 24 C18 -2.5617 -2.7424 0.1041 C.3 1 <0> 0.0966 25 C19 -3.1155 -2.3166 1.4428 C.2 1 <0> 0.4252 26 O2 -4.0584 -2.9101 1.9260 O.2 1 <0> -0.5094 27 C20 -2.5378 -1.2298 2.1330 C.2 1 <0> -0.4281 28 C21 -3.0712 -0.8336 3.3690 C.2 1 <0> 0.5211 29 N2 -4.0386 -1.5726 3.9555 N.pl3 1 <0> -0.8331 30 O3 -2.6198 0.2813 3.9696 O.3 1 <0> -0.4246 31 C22 -1.4317 -0.5337 1.5980 C.2 1 <0> 0.3988 32 O4 -0.9645 0.4127 2.1987 O.2 1 <0> -0.4853 33 O5 -2.8315 -4.1192 -0.1675 O.3 1 <0> -0.5068 34 O6 -4.1255 -0.2896 -2.8843 O.2 1 <0> -0.4731 35 O7 -4.3521 0.3294 -5.3659 O.3 1 <0> -0.4782 36 O8 -0.3830 -4.3549 -1.2133 O.3 1 <0> -0.5562 37 H5 1.9379 0.9400 0.0618 H 1 <0> 0.0613 38 H6 0.3467 1.1522 -0.7071 H 1 <0> 0.0632 39 H7 0.5042 1.2761 1.0616 H 1 <0> 0.0554 40 H8 0.8523 -0.7187 2.3798 H 1 <0> 0.0395 41 H9 1.0508 -2.2892 1.5659 H 1 <0> 0.0654 42 H10 2.3295 -1.0568 1.4461 H 1 <0> 0.0658 43 H11 1.3782 -2.1530 -2.4027 H 1 <0> 0.1174 44 H12 1.5053 -1.0785 -3.9287 H 1 <0> 0.0935 45 H13 0.6151 -1.2270 -5.8832 H 1 <0> 0.1242 46 H14 -0.5615 -0.1615 -7.7643 H 1 <0> 0.1215 47 H15 -2.8927 0.5636 -7.5243 H 1 <0> 0.1225 48 H16 -4.0454 -2.5366 3.8472 H 1 <0> 0.4315 49 H17 -4.7263 -1.1392 4.4848 H 1 <0> 0.4031 50 H18 -3.0467 0.4725 4.8159 H 1 <0> 0.3954 51 H19 -3.7724 -4.3421 -0.1720 H 1 <0> 0.3745 52 H20 -5.0024 -0.3457 -5.6033 H 1 <0> 0.3855 53 H21 -0.0186 -4.7365 -2.0237 H 1 <0> 0.3642 @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 3 40 1 8 3 41 1 9 3 42 1 10 4 5 1 11 4 31 1 12 4 6 1 13 6 7 1 14 6 24 1 15 6 8 1 16 8 9 1 17 8 10 1 18 8 36 1 19 10 11 1 20 10 21 1 21 10 12 1 22 12 13 2 23 12 14 1 24 13 43 1 25 13 44 1 26 14 19 ar 27 14 15 ar 28 15 16 ar 29 15 45 1 30 16 17 ar 31 16 46 1 32 17 18 ar 33 17 47 1 34 18 19 ar 35 18 35 1 36 19 20 1 37 20 21 1 38 20 34 2 39 21 22 2 40 22 23 1 41 22 24 1 42 24 25 1 43 24 33 1 44 25 26 2 45 25 27 1 46 27 28 2 47 27 31 1 48 28 29 1 49 28 30 1 50 29 48 1 51 29 49 1 52 30 50 1 53 31 32 2 54 33 51 1 55 35 52 1 56 36 53 1 @MOLECULE ZINC19364219 40 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1766 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1459 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.0320 4 H1 -1.9862 -0.1019 -0.8214 H 1 <0> 0.1570 5 C4 -1.4157 -2.0577 -0.1212 C.3 1 <0> 0.0474 6 O1 -0.5943 -2.6167 0.9058 O.3 1 <0> -0.5774 7 N1 -2.0833 -0.1607 1.2764 N.4 1 <0> -0.5016 8 C5 -3.4954 -0.5639 1.2383 C.3 1 <0> -0.0408 9 C6 -4.1723 -0.1755 2.5543 C.3 1 <0> -0.0408 10 N2 -5.5844 -0.5787 2.5161 N.4 1 <0> -0.5016 11 C7 -6.2344 -0.2058 3.7797 C.3 1 <0> 0.0321 12 H2 -6.0912 0.8594 3.9613 H 1 <0> 0.1570 13 C8 -7.7309 -0.5118 3.6931 C.3 1 <0> -0.1459 14 C9 -8.3732 0.3803 2.6288 C.3 1 <0> -0.1766 15 C10 -5.6156 -1.0065 4.9272 C.3 1 <0> 0.0474 16 O2 -5.9040 -2.3947 4.7491 O.3 1 <0> -0.5775 17 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0913 18 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0741 19 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0475 20 H6 0.5123 -0.3556 -0.8948 H 1 <0> 0.1197 21 H7 0.5293 -0.3651 0.8851 H 1 <0> 0.1009 22 H8 -2.4308 -2.4427 -0.0245 H 1 <0> 0.0677 23 H9 -1.0145 -2.3319 -1.0969 H 1 <0> 0.1039 24 H10 -0.5369 -3.5817 0.8819 H 1 <0> 0.4154 25 H11 -1.6210 -0.6267 2.0427 H 1 <0> 0.4410 26 H12 -3.9947 -0.0605 0.4104 H 1 <0> 0.1558 27 H13 -3.5615 -1.6431 1.1003 H 1 <0> 0.1541 28 H14 -3.6730 -0.6789 3.3821 H 1 <0> 0.1541 29 H15 -4.1062 0.9037 2.6922 H 1 <0> 0.1558 30 H16 -6.0466 -0.1127 1.7498 H 1 <0> 0.4344 31 H17 -7.8728 -1.5584 3.4237 H 1 <0> 0.1009 32 H18 -8.1978 -0.3187 4.6589 H 1 <0> 0.1197 33 H19 -9.4394 0.1623 2.5671 H 1 <0> 0.0914 34 H20 -8.2313 1.4269 2.8982 H 1 <0> 0.0741 35 H21 -7.9063 0.1873 1.6629 H 1 <0> 0.0475 36 H22 -4.5359 -0.8576 4.9334 H 1 <0> 0.0677 37 H23 -6.0347 -0.6670 5.8744 H 1 <0> 0.1039 38 H24 -5.5414 -2.9638 5.4417 H 1 <0> 0.4154 39 H25 -2.0220 0.8383 1.4041 H 1 <0> 0.4344 40 H26 -5.6456 -1.5777 2.3885 H 1 <0> 0.4410 @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 5 1 10 3 7 1 11 5 6 1 12 5 22 1 13 5 23 1 14 6 24 1 15 7 8 1 16 7 25 1 17 7 39 1 18 8 9 1 19 8 26 1 20 8 27 1 21 9 10 1 22 9 28 1 23 9 29 1 24 10 11 1 25 10 30 1 26 10 40 1 27 11 12 1 28 11 13 1 29 11 15 1 30 13 14 1 31 13 31 1 32 13 32 1 33 14 33 1 34 14 34 1 35 14 35 1 36 15 16 1 37 15 36 1 38 15 37 1 39 16 38 1 @MOLECULE ZINC00389747 46 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2153 1.4141 -0.0745 C.2 1 <0> -0.0995 2 C2 -0.0782 0.1114 -0.0902 C.2 1 <0> -0.2383 3 C3 -1.2926 -0.7753 0.0102 C.3 1 <0> 0.0219 4 N1 -1.3177 -1.7022 -1.1291 N.4 1 <0> -0.3732 5 C4 -0.1699 -2.6098 -1.0369 C.3 1 <0> -0.0115 6 C5 -0.1579 -3.5650 -2.2369 C.3 1 <0> -0.1224 7 C6 -1.4766 -4.3355 -2.2476 C.3 1 <0> -0.0302 8 C7 -1.6481 -5.0614 -0.9360 C.ar 1 <0> -0.1900 9 C8 -2.2077 -4.5563 0.2155 C.ar 1 <0> -0.0588 10 C9 -2.2401 -5.4171 1.2982 C.ar 1 <0> -0.1120 11 C10 -1.7820 -6.7182 1.1690 C.ar 1 <0> -0.0958 12 C11 -1.2916 -7.2400 -0.0258 C.ar 1 <0> 0.1139 13 C12 -1.2444 -6.3749 -1.1253 C.ar 1 <0> 0.0999 14 O1 -0.8978 -6.5770 -2.4147 O.3 1 <0> -0.2605 15 C13 -1.4528 -5.4998 -3.2278 C.3 1 <0> 0.0635 16 H1 -0.8189 -5.2819 -4.0873 H 1 <0> 0.1602 17 C14 -2.8321 -5.9204 -3.6420 C.2 1 <0> 0.3396 18 O2 -2.9993 -7.0571 -4.0139 O.2 1 <0> -0.4106 19 C15 -4.0126 -4.9969 -3.6157 C.3 1 <0> -0.1600 20 C16 -3.9662 -4.1258 -2.3586 C.3 1 <0> -0.1396 21 C17 -2.6424 -3.3641 -2.3407 C.3 1 <0> 0.1455 22 C18 -2.5801 -2.4492 -1.1149 C.3 1 <0> 0.0114 23 H2 -3.3918 -1.7267 -1.1991 H 1 <0> 0.1436 24 C19 -2.7615 -3.1683 0.2110 C.3 1 <0> -0.0929 25 O3 -2.5223 -2.5856 -3.5330 O.3 1 <0> -0.5416 26 O4 -0.8769 -8.5317 -0.1197 O.3 1 <0> -0.4784 27 H3 0.6551 2.0496 -0.1465 H 1 <0> 0.1244 28 H4 -1.1989 1.8527 0.0058 H 1 <0> 0.1121 29 H5 0.9051 -0.3271 -0.1750 H 1 <0> 0.1345 30 H6 -1.2521 -1.3431 0.9398 H 1 <0> 0.1373 31 H7 -2.1930 -0.1610 -0.0013 H 1 <0> 0.1333 32 H8 0.7517 -2.0277 -1.0288 H 1 <0> 0.1386 33 H9 -0.2388 -3.1877 -0.1153 H 1 <0> 0.1323 34 H10 -0.0581 -2.9942 -3.1601 H 1 <0> 0.1101 35 H11 0.6746 -4.2623 -2.1434 H 1 <0> 0.1196 36 H12 -2.6236 -5.0734 2.2475 H 1 <0> 0.1419 37 H13 -1.8059 -7.3595 2.0377 H 1 <0> 0.1457 38 H14 -3.9926 -4.3588 -4.4992 H 1 <0> 0.1182 39 H15 -4.9312 -5.5837 -3.6157 H 1 <0> 0.1110 40 H16 -4.7952 -3.4182 -2.3732 H 1 <0> 0.0998 41 H17 -4.0368 -4.7574 -1.4731 H 1 <0> 0.0957 42 H18 -3.8263 -3.2164 0.4393 H 1 <0> 0.1278 43 H19 -2.2654 -2.5918 0.9917 H 1 <0> 0.1086 44 H20 -3.2345 -1.9433 -3.6567 H 1 <0> 0.3954 45 H21 -1.5743 -9.1511 -0.3750 H 1 <0> 0.4012 46 H22 -1.2543 -1.1748 -1.9869 H 1 <0> 0.4286 @BOND 1 1 2 2 2 1 27 1 3 1 28 1 4 2 3 1 5 2 29 1 6 3 4 1 7 3 30 1 8 3 31 1 9 4 22 1 10 4 5 1 11 4 46 1 12 5 6 1 13 5 32 1 14 5 33 1 15 6 7 1 16 6 34 1 17 6 35 1 18 7 15 1 19 7 21 1 20 7 8 1 21 8 13 ar 22 8 9 ar 23 9 24 1 24 9 10 ar 25 10 11 ar 26 10 36 1 27 11 12 ar 28 11 37 1 29 12 13 ar 30 12 26 1 31 13 14 1 32 14 15 1 33 15 16 1 34 15 17 1 35 17 18 2 36 17 19 1 37 19 20 1 38 19 38 1 39 19 39 1 40 20 21 1 41 20 40 1 42 20 41 1 43 21 22 1 44 21 25 1 45 22 23 1 46 22 24 1 47 24 42 1 48 24 43 1 49 25 44 1 50 26 45 1 @MOLECULE ZINC04175630 64 68 0 0 0 SMALL USER_CHARGES 1-[1-[4,4-bis(4-fluorophenyl)butyl]-4-piperidyl]benzoimidazol-2-ol @ATOM 1 C1 11.0454 1.9280 6.3220 C.ar 1 <0> -0.1182 2 C2 10.4759 2.8829 5.4924 C.ar 1 <0> -0.0856 3 C3 9.4164 2.5541 4.6728 C.ar 1 <0> -0.1172 4 C4 8.9158 1.2607 4.6773 C.ar 1 <0> 0.0581 5 C5 9.4890 0.2899 5.5149 C.ar 1 <0> 0.0562 6 C6 10.5617 0.6392 6.3389 C.ar 1 <0> -0.0566 7 N1 8.8050 -0.8667 5.3112 N.2 1 <0> -0.4682 8 C7 7.8647 -0.6704 4.4241 C.2 1 <0> 0.4435 9 N2 7.8921 0.6243 3.9961 N.pl3 1 <0> -0.4970 10 C8 7.0002 1.2305 3.0046 C.3 1 <0> 0.1374 11 C9 7.1484 0.4987 1.6678 C.3 1 <0> -0.1626 12 C10 6.1708 1.0965 0.6534 C.3 1 <0> 0.0057 13 C11 4.6188 1.6951 2.4156 C.3 1 <0> 0.0004 14 C12 5.5501 1.1152 3.4826 C.3 1 <0> -0.1631 15 C13 3.8224 1.3983 0.1488 C.3 1 <0> -0.0057 16 C14 2.4128 1.0143 0.6032 C.3 1 <0> -0.1530 17 C15 1.3969 1.4698 -0.4463 C.3 1 <0> -0.1089 18 C16 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0018 19 C17 -1.0003 1.4234 -1.0791 C.ar 1 <0> -0.0981 20 C18 -1.0227 2.6948 -1.6214 C.ar 1 <0> -0.0864 21 C19 -1.9246 3.0041 -2.6217 C.ar 1 <0> -0.1505 22 C20 -2.8132 2.0431 -3.0734 C.ar 1 <0> 0.1063 23 C21 -2.7934 0.7715 -2.5258 C.ar 1 <0> -0.1488 24 C22 -1.8870 0.4630 -1.5293 C.ar 1 <0> -0.0808 25 F1 -3.6985 2.3457 -4.0480 F 1 <0> -0.1341 26 C23 -0.3626 1.8493 1.2593 C.ar 1 <0> -0.0954 27 C24 -0.2194 3.2239 1.2925 C.ar 1 <0> -0.0897 28 C25 -0.5445 3.9256 2.4378 C.ar 1 <0> -0.1503 29 C26 -1.0039 3.2502 3.5559 C.ar 1 <0> 0.1035 30 C27 -1.1419 1.8729 3.5232 C.ar 1 <0> -0.1489 31 C28 -0.8212 1.1739 2.3750 C.ar 1 <0> -0.0846 32 F2 -1.3176 3.9346 4.6776 F 1 <0> -0.1344 33 O1 6.9952 -1.6127 3.9925 O.3 1 <0> -0.4430 34 H1 11.8747 2.1976 6.9591 H 1 <0> 0.1390 35 H2 10.8648 3.8905 5.4882 H 1 <0> 0.1376 36 H3 8.9774 3.3021 4.0293 H 1 <0> 0.1221 37 H4 11.0103 -0.0994 6.9867 H 1 <0> 0.1378 38 H5 7.2596 2.2812 2.8754 H 1 <0> 0.1161 39 H6 6.9276 -0.5597 1.8059 H 1 <0> 0.0932 40 H7 8.1685 0.6135 1.3013 H 1 <0> 0.1217 41 H8 6.2637 0.5682 -0.2954 H 1 <0> 0.1386 42 H9 6.4009 2.1516 0.5055 H 1 <0> 0.1362 43 H10 4.8561 2.7474 2.2594 H 1 <0> 0.1351 44 H11 3.5845 1.6015 2.7466 H 1 <0> 0.1386 45 H12 5.3041 0.0664 3.6492 H 1 <0> 0.1059 46 H13 5.4284 1.6698 4.4130 H 1 <0> 0.1194 47 H14 4.0417 0.9147 -0.8031 H 1 <0> 0.1326 48 H15 3.8836 2.4800 0.0294 H 1 <0> 0.1331 49 H16 2.1935 1.4980 1.5550 H 1 <0> 0.0907 50 H17 2.3516 -0.0674 0.7226 H 1 <0> 0.0902 51 H18 1.6162 0.9862 -1.3982 H 1 <0> 0.0845 52 H19 1.4581 2.5515 -0.5658 H 1 <0> 0.0798 53 H20 -0.0496 0.0159 0.2129 H 1 <0> 0.0949 54 H21 -0.3323 3.4455 -1.2661 H 1 <0> 0.1298 55 H22 -1.9392 3.9963 -3.0481 H 1 <0> 0.1384 56 H23 -3.4857 0.0210 -2.8776 H 1 <0> 0.1398 57 H24 -1.8711 -0.5289 -1.1022 H 1 <0> 0.1337 58 H25 0.1428 3.7500 0.4216 H 1 <0> 0.1318 59 H26 -0.4365 4.9999 2.4622 H 1 <0> 0.1379 60 H27 -1.5005 1.3451 4.3945 H 1 <0> 0.1390 61 H28 -0.9291 0.0996 2.3492 H 1 <0> 0.1337 62 H29 7.3050 -2.1111 3.2240 H 1 <0> 0.4058 63 N3 4.7922 0.9319 1.1612 N.4 1 <0> -0.3971 64 H30 4.6237 -0.0630 1.3508 H 1 <0> 0.4285 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 2 35 1 6 3 4 ar 7 3 36 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 37 1 13 7 8 2 14 8 9 1 15 8 33 1 16 9 10 1 17 10 14 1 18 10 11 1 19 10 38 1 20 11 12 1 21 11 39 1 22 11 40 1 23 12 41 1 24 12 42 1 25 12 63 1 26 13 14 1 27 13 43 1 28 13 44 1 29 13 63 1 30 14 45 1 31 14 46 1 32 15 16 1 33 15 47 1 34 15 48 1 35 15 63 1 36 16 17 1 37 16 49 1 38 16 50 1 39 17 18 1 40 17 51 1 41 17 52 1 42 18 19 1 43 18 26 1 44 18 53 1 45 19 24 ar 46 19 20 ar 47 20 21 ar 48 20 54 1 49 21 22 ar 50 21 55 1 51 22 23 ar 52 22 25 1 53 23 24 ar 54 23 56 1 55 24 57 1 56 26 31 ar 57 26 27 ar 58 27 28 ar 59 27 58 1 60 28 29 ar 61 28 59 1 62 29 30 ar 63 29 32 1 64 30 31 ar 65 30 60 1 66 31 61 1 67 33 62 1 68 63 64 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 ZINC03995861 40 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0248 1.6132 1.3366 C.3 1 <0> -0.1609 2 C2 0.2309 0.1050 1.3666 C.3 1 <0> -0.0423 3 C3 -0.1809 -0.5061 0.0397 C.3 1 <0> 0.0655 4 H1 -0.2011 0.2682 -0.7272 H 1 <0> 0.1460 5 C4 0.6875 -1.6677 -0.4319 C.3 1 <0> 0.0621 6 H2 0.4467 -1.9660 -1.4522 H 1 <0> 0.1548 7 C5 2.1754 -1.2663 -0.2820 C.3 1 <0> -0.1274 8 H3 2.8352 -1.9645 -0.7971 H 1 <0> 0.1214 9 C6 2.2779 -1.4110 1.2643 C.3 1 <0> -0.1670 10 H4 3.2985 -1.5826 1.6063 H 1 <0> 0.1434 11 C7 1.6395 -0.1618 1.8653 C.3 1 <0> 0.1961 12 C8 1.4896 -0.3644 3.3926 C.3 1 <0> -0.1597 13 C9 0.1104 -1.0610 3.5342 C.3 1 <0> 0.0213 14 H5 0.0767 -2.0829 3.9122 H 1 <0> 0.1643 15 C10 -0.7410 -0.5605 2.3607 C.3 1 <0> -0.1013 16 O1 -0.9998 -0.1657 3.7194 O.3 1 <0> -0.2659 17 C11 -1.6764 -1.3691 1.5002 C.2 1 <0> 0.5234 18 O2 -2.4591 -2.1987 1.8988 O.2 1 <0> -0.4194 19 O3 -1.5130 -1.0176 0.2420 O.3 1 <0> -0.3037 20 O4 2.4664 0.9749 1.6080 O.3 1 <0> -0.4598 21 C12 1.3582 -2.5864 1.5485 C.2 1 <0> 0.4748 22 O5 1.3765 -3.2669 2.5467 O.2 1 <0> -0.4287 23 O6 0.5110 -2.7510 0.5030 O.3 1 <0> -0.3252 24 C13 2.4214 0.1743 -0.7347 C.3 1 <0> 0.1154 25 C14 3.9056 0.5116 -0.5784 C.3 1 <0> -0.1306 26 C15 2.0163 0.3239 -2.2025 C.3 1 <0> -0.1896 27 O7 1.6435 1.0651 0.0673 O.3 1 <0> -0.4790 28 H6 0.9209 2.1396 1.2081 H 1 <0> 0.1376 29 H7 -0.6896 1.8526 0.5065 H 1 <0> 0.0634 30 H8 -0.4881 1.9219 2.2737 H 1 <0> 0.0721 31 H9 2.2841 -1.0056 3.7742 H 1 <0> 0.1055 32 H10 1.4891 0.5957 3.9086 H 1 <0> 0.1084 33 H11 3.3217 0.9491 2.0585 H 1 <0> 0.3370 34 H12 4.4990 -0.1679 -1.1901 H 1 <0> 0.0612 35 H13 4.0809 1.5379 -0.9009 H 1 <0> 0.0684 36 H14 4.1942 0.4050 0.4673 H 1 <0> 0.0671 37 H15 0.9807 0.0079 -2.3276 H 1 <0> 0.0578 38 H16 2.1168 1.3670 -2.5027 H 1 <0> 0.0766 39 H17 2.6630 -0.2965 -2.8230 H 1 <0> 0.0745 40 H18 0.7192 1.1365 -0.2078 H 1 <0> 0.3421 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 11 1 6 2 15 1 7 2 3 1 8 3 4 1 9 3 19 1 10 3 5 1 11 5 6 1 12 5 23 1 13 5 7 1 14 7 8 1 15 7 9 1 16 7 24 1 17 9 10 1 18 9 11 1 19 9 21 1 20 11 12 1 21 11 20 1 22 12 13 1 23 12 31 1 24 12 32 1 25 13 14 1 26 13 16 1 27 13 15 1 28 15 16 1 29 15 17 1 30 17 18 2 31 17 19 1 32 20 33 1 33 21 22 2 34 21 23 1 35 24 25 1 36 24 26 1 37 24 27 1 38 25 34 1 39 25 35 1 40 25 36 1 41 26 37 1 42 26 38 1 43 26 39 1 44 27 40 1 @MOLECULE ZINC00489135 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3666 0.0096 C.2 1 <0> 0.1446 2 C2 1.1481 2.0506 0.0021 C.2 1 <0> -0.0663 3 C3 2.3695 1.3316 -0.0134 C.2 1 <0> 0.5408 4 O1 3.4324 1.9260 -0.0200 O.2 1 <0> -0.4882 5 N1 2.3438 -0.0164 -0.0204 N.am 1 <0> -0.6497 6 H1 3.1758 -0.5151 -0.0307 H 1 <0> 0.4396 7 C4 1.1691 -0.6733 -0.0127 C.2 1 <0> 0.6947 8 O2 1.1625 -1.8892 -0.0192 O.2 1 <0> -0.5063 9 N2 0.0021 -0.0041 0.0020 N.am 1 <0> -0.5218 10 C5 -1.2605 -0.7471 0.0106 C.3 1 <0> 0.3067 11 H2 -2.1009 -0.0623 0.1242 H 1 <0> 0.1260 12 C6 -1.4094 -1.5695 -1.2941 C.3 1 <0> -0.2027 13 C7 -2.3705 -2.6955 -0.8248 C.3 1 <0> 0.0871 14 H3 -3.4084 -2.3668 -0.8780 H 1 <0> 0.0847 15 C8 -1.9357 -2.9073 0.6413 C.3 1 <0> 0.0947 16 H4 -1.2605 -3.7605 0.7072 H 1 <0> 0.1084 17 O3 -1.2610 -1.7171 1.0700 O.3 1 <0> -0.3474 18 C9 -3.1661 -3.1505 1.5176 C.3 1 <0> 0.0697 19 O4 -2.7491 -3.4605 2.8488 O.3 1 <0> -0.5626 20 O5 -2.1757 -3.8839 -1.5940 O.3 1 <0> -0.5465 21 F1 1.1488 3.4016 0.0089 F 1 <0> -0.0991 22 H5 -0.9573 1.8966 0.0259 H 1 <0> 0.1923 23 H6 -1.8614 -0.9719 -2.0858 H 1 <0> 0.1012 24 H7 -0.4505 -1.9787 -1.6122 H 1 <0> 0.1100 25 H8 -3.7859 -2.2540 1.5305 H 1 <0> 0.0523 26 H9 -3.7410 -3.9839 1.1136 H 1 <0> 0.0657 27 H10 -3.4790 -3.6270 3.4609 H 1 <0> 0.3831 28 H11 -2.3534 -3.7748 -2.5383 H 1 <0> 0.3892 @BOND 1 1 9 1 2 1 2 2 3 1 22 1 4 2 3 1 5 2 21 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 7 am 10 7 8 2 11 7 9 am 12 9 10 1 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 23 1 18 12 24 1 19 13 14 1 20 13 15 1 21 13 20 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 25 1 27 18 26 1 28 19 27 1 29 20 28 1 @MOLECULE ZINC13298659 51 54 0 0 0 SMALL USER_CHARGES (8R,9S,10S,13S,14R,17R)-17-ethynyl-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 -0.4838 -2.6995 3.7467 C.3 1 <0> -0.1405 2 C2 -0.6719 -1.1885 3.8962 C.3 1 <0> -0.0341 3 C3 -1.8875 -0.9098 4.7823 C.3 1 <0> -0.1095 4 C4 -1.6415 -1.5138 6.1690 C.3 1 <0> -0.1627 5 C5 -0.3700 -0.9333 6.7360 C.2 1 <0> 0.3870 6 O1 -0.2249 -0.8464 7.9374 O.2 1 <0> -0.4640 7 C6 0.6872 -0.4759 5.8363 C.2 1 <0> -0.2422 8 C7 0.5587 -0.5829 4.5181 C.2 1 <0> -0.0127 9 C8 1.6471 -0.0890 3.5972 C.3 1 <0> -0.0932 10 C9 1.0890 0.9886 2.7020 C.3 1 <0> -0.1157 11 C10 -0.4213 0.8852 2.5032 C.3 1 <0> -0.0672 12 H1 -0.9034 1.4013 3.3335 H 1 <0> 0.0687 13 C11 -0.8925 -0.5598 2.5139 C.3 1 <0> -0.0635 14 H2 -0.3460 -1.1286 1.7615 H 1 <0> 0.0786 15 C12 -2.3957 -0.6131 2.2093 C.3 1 <0> -0.1194 16 C13 -2.6880 -0.0070 0.8343 C.3 1 <0> -0.1077 17 C14 -2.2638 1.4652 0.8044 C.3 1 <0> -0.0282 18 C15 -0.7911 1.6110 1.2288 C.3 1 <0> -0.0732 19 H3 -0.5653 2.6690 1.3622 H 1 <0> 0.0771 20 C16 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1172 21 C17 -0.8173 1.6261 -1.1967 C.3 1 <0> -0.1469 22 C18 -2.2461 1.8927 -0.6874 C.3 1 <0> 0.2416 23 C19 -3.2141 1.0927 -1.4553 C.1 1 <0> -0.2071 24 C20 -3.9861 0.4546 -2.0678 C.1 1 <0> -0.1840 25 O2 -2.5572 3.2826 -0.8033 O.3 1 <0> -0.5420 26 C21 -3.1921 2.3444 1.6448 C.3 1 <0> -0.1269 27 H4 0.3829 -2.8970 3.1158 H 1 <0> 0.0612 28 H5 -0.3272 -3.1451 4.7290 H 1 <0> 0.0603 29 H6 -1.3729 -3.1328 3.2887 H 1 <0> 0.0670 30 H7 -2.0333 0.1666 4.8738 H 1 <0> 0.0727 31 H8 -2.7743 -1.3616 4.3378 H 1 <0> 0.0867 32 H9 -2.4107 -1.2947 6.7692 H 1 <0> 0.0851 33 H10 -1.5445 -2.5961 6.0838 H 1 <0> 0.1029 34 H11 1.5869 -0.0443 6.2494 H 1 <0> 0.1303 35 H12 2.4703 0.3114 4.1889 H 1 <0> 0.0776 36 H13 2.0073 -0.9150 2.9840 H 1 <0> 0.0825 37 H14 1.5784 0.9166 1.7307 H 1 <0> 0.0725 38 H15 1.3215 1.9588 3.1410 H 1 <0> 0.0654 39 H16 -2.7363 -1.6482 2.2377 H 1 <0> 0.0683 40 H17 -2.9387 -0.0303 2.9533 H 1 <0> 0.0702 41 H18 -3.7488 -0.0833 0.5957 H 1 <0> 0.0685 42 H19 -2.1109 -0.5653 0.0972 H 1 <0> 0.0627 43 H20 0.0021 -0.0041 0.0020 H 1 <0> 0.0717 44 H21 1.0026 1.4823 0.0004 H 1 <0> 0.0733 45 H22 -0.3710 2.5523 -1.5586 H 1 <0> 0.0804 46 H23 -0.8377 0.8842 -1.9949 H 1 <0> 0.0722 47 H24 -4.6766 -0.1161 -2.6156 H 1 <0> 0.2178 48 H25 -2.5367 3.6158 -1.7109 H 1 <0> 0.3782 49 H26 -4.2133 2.2517 1.2752 H 1 <0> 0.0545 50 H27 -3.1520 2.0239 2.6858 H 1 <0> 0.0563 51 H28 -2.8723 3.3838 1.5721 H 1 <0> 0.0664 @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 22 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 45 1 46 21 46 1 47 22 23 1 48 22 25 1 49 23 24 3 50 24 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 26 51 1 @MOLECULE ZINC13298661 51 54 0 0 0 SMALL USER_CHARGES (8S,9S,10S,13S,14R,17R)-17-ethynyl-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 -0.4829 1.0082 -0.8427 C.3 1 <0> -0.1460 2 C2 -0.1623 2.4993 -0.7215 C.3 1 <0> -0.0277 3 C3 -0.5182 3.1597 -2.0416 C.3 1 <0> -0.1141 4 C4 -2.0187 3.3855 -2.1771 C.3 1 <0> -0.1590 5 C5 -2.4331 4.2709 -1.0182 C.2 1 <0> 0.3889 6 O1 -3.1062 5.2665 -1.1850 O.2 1 <0> -0.4577 7 C6 -1.9779 3.8619 0.3150 C.2 1 <0> -0.2446 8 C7 -0.9357 3.0415 0.4410 C.2 1 <0> -0.0144 9 C8 -0.5265 2.5824 1.8432 C.3 1 <0> -0.0963 10 C9 0.9812 2.7904 1.9990 C.3 1 <0> -0.1273 11 C10 1.7155 2.0361 0.8854 C.3 1 <0> -0.0707 12 H1 1.4236 0.9862 0.9093 H 1 <0> 0.0776 13 C11 1.3382 2.6333 -0.4688 C.3 1 <0> -0.0678 14 H2 1.8845 2.1147 -1.2567 H 1 <0> 0.0808 15 C12 1.7462 4.1090 -0.4713 C.3 1 <0> -0.1237 16 C13 3.2676 4.1849 -0.3634 C.3 1 <0> -0.1045 17 C14 3.7608 3.5553 0.9410 C.3 1 <0> -0.0284 18 C15 3.2096 2.1283 1.1110 C.3 1 <0> -0.0752 19 H3 3.4466 1.7672 2.1118 H 1 <0> 0.0799 20 C16 4.0124 1.3096 0.0835 C.3 1 <0> -0.1186 21 C17 5.4387 1.8972 0.1925 C.3 1 <0> -0.1460 22 C18 5.2855 3.3177 0.7679 C.3 1 <0> 0.2402 23 C19 5.8483 4.3055 -0.1672 C.1 1 <0> -0.2086 24 C20 6.2971 5.0933 -0.9130 C.1 1 <0> -0.1835 25 O2 5.9434 3.4097 2.0331 O.3 1 <0> -0.5417 26 C21 3.4567 4.4275 2.1607 C.3 1 <0> -0.1310 27 H4 -0.2077 0.5010 0.0820 H 1 <0> 0.0640 28 H5 -1.5501 0.8796 -1.0239 H 1 <0> 0.0585 29 H6 0.0805 0.5817 -1.6726 H 1 <0> 0.0643 30 H7 0.0029 4.1144 -2.1138 H 1 <0> 0.0767 31 H8 -0.1948 2.5165 -2.8599 H 1 <0> 0.0801 32 H9 -2.4923 2.5053 -2.1468 H 1 <0> 0.0911 33 H10 -2.2365 3.8848 -3.1212 H 1 <0> 0.0915 34 H11 -2.4880 4.2256 1.1947 H 1 <0> 0.1337 35 H12 -0.7662 1.5278 1.9784 H 1 <0> 0.0844 36 H13 -1.0566 3.1764 2.5877 H 1 <0> 0.0763 37 H14 1.3024 2.4103 2.9688 H 1 <0> 0.0703 38 H15 1.2110 3.8537 1.9309 H 1 <0> 0.0837 39 H16 1.4197 4.5790 -1.3990 H 1 <0> 0.0693 40 H17 1.2916 4.6174 0.3789 H 1 <0> 0.0713 41 H18 3.5764 5.2297 -0.3951 H 1 <0> 0.0642 42 H19 3.7125 3.6559 -1.2062 H 1 <0> 0.0654 43 H20 4.0112 0.2525 0.3493 H 1 <0> 0.0722 44 H21 3.6128 1.4549 -0.9201 H 1 <0> 0.0725 45 H22 5.9007 1.9416 -0.7938 H 1 <0> 0.0719 46 H23 6.0449 1.2866 0.8615 H 1 <0> 0.0804 47 H24 6.6986 5.7979 -1.5800 H 1 <0> 0.2178 48 H25 6.8994 3.2703 1.9904 H 1 <0> 0.3781 49 H26 3.6172 3.8488 3.0703 H 1 <0> 0.0637 50 H27 4.1167 5.2949 2.1607 H 1 <0> 0.0550 51 H28 2.4195 4.7601 2.1200 H 1 <0> 0.0632 @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 22 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 45 1 46 21 46 1 47 22 23 1 48 22 25 1 49 23 24 3 50 24 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 26 51 1 @MOLECULE ZINC01530907 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1229 1.3787 -0.0400 C.3 1 <0> 0.0955 2 N1 0.0493 -0.0844 -0.0508 N.pl3 1 <0> -1.0002 3 C2 -1.2389 -0.8049 0.0034 C.3 1 <0> 0.3903 4 H1 -2.0591 -0.0872 0.0155 H 1 <0> 0.1448 5 N2 -1.3495 -1.6555 -1.1792 N.pl3 1 <0> -0.7334 6 C3 -0.3467 -2.5301 -1.5891 C.ar 1 <0> 0.3557 7 C4 -0.6860 -3.6024 -2.4127 C.ar 1 <0> -0.1955 8 C5 0.2877 -4.4774 -2.8500 C.ar 1 <0> 0.1289 9 C6 1.6077 -4.2962 -2.4745 C.ar 1 <0> -0.7310 10 C7 1.9501 -3.2383 -1.6522 C.ar 1 <0> 0.1350 11 C8 0.9781 -2.3666 -1.2074 C.ar 1 <0> -0.7461 12 S1 1.4149 -1.0392 -0.1321 S.o2 1 <0> 2.6854 13 O1 1.6060 -1.6012 1.1590 O.2 1 <0> -0.9395 14 O2 2.4144 -0.2785 -0.7965 O.2 1 <0> -0.9358 15 S2 2.8486 -5.4103 -3.0433 S.o2 1 <0> 2.7021 16 O3 2.6660 -5.5396 -4.4466 O.2 1 <0> -0.9425 17 O4 4.0755 -4.9781 -2.4713 O.2 1 <0> -0.9575 18 N3 2.5152 -6.8925 -2.3842 N.pl3 1 <0> -1.2458 19 Cl1 -0.1448 -5.8106 -3.8743 Cl 1 <0> -0.0159 20 C9 -1.2923 -1.6667 1.2664 C.3 1 <0> -0.1456 21 S3 -2.9356 -2.4203 1.4153 S.3 1 <0> -0.1686 22 C10 -2.8346 -3.3956 2.9414 C.3 1 <0> -0.1628 23 C11 -4.1730 -4.0940 3.1899 C.3 1 <0> 0.4775 24 F1 -4.4644 -4.9398 2.1143 F 1 <0> -0.1709 25 F2 -4.0951 -4.8462 4.3669 F 1 <0> -0.1719 26 F3 -5.1834 -3.1346 3.3157 F 1 <0> -0.1705 27 H2 1.1661 1.6903 -0.0916 H 1 <0> 0.0910 28 H3 -0.4179 1.7761 -0.8989 H 1 <0> 0.0723 29 H4 -0.3246 1.7582 0.8786 H 1 <0> 0.0752 30 H5 -2.1630 -1.6088 -1.7054 H 1 <0> 0.4246 31 H6 -1.7139 -3.7487 -2.7099 H 1 <0> 0.1582 32 H7 2.9793 -3.0946 -1.3582 H 1 <0> 0.1647 33 H8 1.7460 -7.0032 -1.8038 H 1 <0> 0.4163 34 H9 3.0892 -7.6499 -2.5785 H 1 <0> 0.4247 35 H10 -0.5375 -2.4506 1.2036 H 1 <0> 0.1046 36 H11 -1.0976 -1.0440 2.1396 H 1 <0> 0.1224 37 H12 -2.0474 -4.1431 2.8434 H 1 <0> 0.1314 38 H13 -2.6075 -2.7366 3.7794 H 1 <0> 0.1329 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 12 1 6 2 3 1 7 3 4 1 8 3 5 1 9 3 20 1 10 5 6 1 11 5 30 1 12 6 11 ar 13 6 7 ar 14 7 8 ar 15 7 31 1 16 8 9 ar 17 8 19 1 18 9 10 ar 19 9 15 1 20 10 11 ar 21 10 32 1 22 11 12 1 23 12 13 2 24 12 14 2 25 15 16 2 26 15 17 2 27 15 18 1 28 18 33 1 29 18 34 1 30 20 21 1 31 20 35 1 32 20 36 1 33 21 22 1 34 22 23 1 35 22 37 1 36 22 38 1 37 23 24 1 38 23 25 1 39 23 26 1 @MOLECULE ZINC01846080 27 27 0 0 0 SMALL USER_CHARGES 2-[2-(2-thienylcarbonylsulfanyl)propanoylamino]acetic acid @ATOM 1 C1 -5.3173 0.4450 -1.2788 C.3 1 <0> -0.1465 2 C2 -5.3160 1.2326 0.0329 C.3 1 <0> -0.0986 3 H1 -5.2086 0.5433 0.8705 H 1 <0> 0.1221 4 C3 -6.6133 1.9876 0.1668 C.2 1 <0> 0.5248 5 O1 -6.6815 3.1444 -0.1912 O.2 1 <0> -0.5367 6 N1 -7.6978 1.3774 0.6844 N.am 1 <0> -0.6932 7 C4 -8.9590 2.1113 0.8146 C.3 1 <0> 0.0762 8 C5 -10.0054 1.2092 1.4164 C.2 1 <0> 0.4596 9 O2 -9.7263 0.0701 1.7069 O.co2 1 <0> -0.6346 10 S1 -3.9345 2.4021 0.0331 S.3 1 <0> -0.0723 11 C6 -2.5799 1.2754 0.0207 C.2 1 <0> 0.4158 12 O3 -2.7860 0.0756 0.0151 O.2 1 <0> -0.4386 13 C7 -1.2045 1.7828 0.0173 C.2 1 <0> -0.2485 14 C8 -0.0126 1.0758 0.0080 C.2 1 <0> -0.0665 15 C9 1.1487 1.8081 0.0008 C.2 1 <0> -0.1821 16 C10 1.0774 3.1649 0.0083 C.2 1 <0> -0.1859 17 S2 -0.6288 3.4715 0.0258 S.3 1 <0> 0.1829 18 H2 -4.3789 -0.1011 -1.3756 H 1 <0> 0.0815 19 H3 -6.1492 -0.2593 -1.2789 H 1 <0> 0.0795 20 H4 -5.4246 1.1343 -2.1163 H 1 <0> 0.0731 21 H5 -7.6433 0.4522 0.9708 H 1 <0> 0.4099 22 H6 -8.8107 2.9770 1.4602 H 1 <0> 0.0766 23 H7 -9.2888 2.4443 -0.1695 H 1 <0> 0.0763 24 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.1471 25 H9 2.1077 1.3115 -0.0110 H 1 <0> 0.1405 26 H10 1.8873 3.8793 0.0038 H 1 <0> 0.1919 27 O4 -11.2475 1.6712 1.6299 O.co2 1 <0> -0.7543 @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 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 21 1 12 7 8 1 13 7 22 1 14 7 23 1 15 8 9 2 16 8 27 1 17 10 11 1 18 11 12 2 19 11 13 1 20 13 17 1 21 13 14 2 22 14 15 1 23 14 24 1 24 15 16 2 25 15 25 1 26 16 17 1 27 16 26 1 @MOLECULE ZINC04676236 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7221 1.6992 0.5356 C.3 1 <0> -0.1257 2 C2 0.4780 0.2230 0.3559 C.ar 1 <0> -0.0733 3 C3 0.3605 -0.3085 -0.9150 C.ar 1 <0> -0.1042 4 C4 0.1366 -1.6624 -1.0798 C.ar 1 <0> -0.1126 5 C5 0.0307 -2.4852 0.0262 C.ar 1 <0> -0.1253 6 C6 0.1491 -1.9540 1.2966 C.ar 1 <0> -0.0965 7 C7 0.3773 -0.6004 1.4614 C.ar 1 <0> -0.0715 8 C8 0.5117 -0.0221 2.8465 C.3 1 <0> -0.1261 9 C9 0.0332 -2.8509 2.5021 C.3 1 <0> 0.0118 10 H1 0.0275 -2.2438 3.4074 H 1 <0> 0.1130 11 C10 -1.2670 -3.6530 2.4179 C.3 1 <0> -0.1483 12 C11 1.2056 -3.7969 2.5390 C.2 1 <0> 0.0736 13 C12 1.7891 -4.3938 1.4822 C.2 1 <0> -0.0009 14 N1 2.7945 -5.1552 1.9386 N.pl3 1 <0> -0.4709 15 C13 2.8563 -5.0529 3.2381 C.cat 1 <0> 0.3027 16 N2 1.8860 -4.2101 3.6526 N.pl3 1 <0> -0.5103 17 H2 1.7038 -3.9481 4.5686 H 1 <0> 0.4648 18 H3 1.7950 1.8911 0.5492 H 1 <0> 0.0755 19 H4 0.2656 2.2461 -0.2894 H 1 <0> 0.0734 20 H5 0.2823 2.0282 1.4771 H 1 <0> 0.0731 21 H6 0.4432 0.3343 -1.7789 H 1 <0> 0.1294 22 H7 0.0441 -2.0774 -2.0726 H 1 <0> 0.1296 23 H8 -0.1450 -3.5430 -0.1026 H 1 <0> 0.1236 24 H9 -0.4786 0.1912 3.2488 H 1 <0> 0.0792 25 H10 1.0194 -0.7389 3.4919 H 1 <0> 0.0610 26 H11 1.0915 0.8998 2.8006 H 1 <0> 0.0779 27 H12 -2.1150 -2.9688 2.3912 H 1 <0> 0.0844 28 H13 -1.2613 -4.2601 1.5126 H 1 <0> 0.0699 29 H14 -1.3508 -4.3017 3.2898 H 1 <0> 0.0660 30 H15 1.4984 -4.2793 0.4484 H 1 <0> 0.2225 31 H16 3.5680 -5.5558 3.8760 H 1 <0> 0.2671 32 H17 3.3828 -5.6968 1.3894 H 1 <0> 0.4672 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 21 1 9 4 5 ar 10 4 22 1 11 5 6 ar 12 5 23 1 13 6 7 ar 14 6 9 1 15 7 8 1 16 8 24 1 17 8 25 1 18 8 26 1 19 9 10 1 20 9 11 1 21 9 12 1 22 11 27 1 23 11 28 1 24 11 29 1 25 12 16 1 26 12 13 2 27 13 14 1 28 13 30 1 29 14 15 2 30 14 32 1 31 15 16 1 32 15 31 1 33 16 17 1 @MOLECULE ZINC01530906 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2068 1.5525 -0.0414 C.3 1 <0> 0.0957 2 N1 -0.0688 0.0941 -0.0598 N.pl3 1 <0> -0.9999 3 C2 -1.2389 -0.8049 0.0034 C.3 1 <0> 0.3908 4 H1 -2.1499 -0.2136 0.0954 H 1 <0> 0.1448 5 N2 -1.0989 -1.6740 1.1692 N.pl3 1 <0> -0.7330 6 C3 0.0567 -2.3984 1.4492 C.ar 1 <0> 0.3550 7 C4 -0.0354 -3.5167 2.2764 C.ar 1 <0> -0.1952 8 C5 1.0945 -4.2461 2.5863 C.ar 1 <0> 0.1281 9 C6 2.3272 -3.8715 2.0799 C.ar 1 <0> -0.7309 10 C7 2.4246 -2.7667 1.2537 C.ar 1 <0> 0.1332 11 C8 1.2958 -2.0410 0.9349 C.ar 1 <0> -0.7390 12 S1 1.4193 -0.6533 -0.1605 S.o2 1 <0> 2.6798 13 O1 1.5359 -1.1702 -1.4790 O.2 1 <0> -0.9380 14 O2 2.3708 0.2385 0.4040 O.2 1 <0> -0.9351 15 S2 3.7684 -4.7996 2.4872 S.o2 1 <0> 2.7021 16 O3 3.4490 -6.1657 2.2617 O.2 1 <0> -0.9425 17 O4 4.8606 -4.1565 1.8448 O.2 1 <0> -0.9578 18 N3 4.0133 -4.6336 4.1166 N.pl3 1 <0> -1.2457 19 Cl1 0.9695 -5.6384 3.6156 Cl 1 <0> -0.0162 20 C9 -1.3039 -1.6530 -1.2684 C.3 1 <0> -0.1468 21 S3 -2.8291 -2.6350 -1.2631 S.3 1 <0> -0.1689 22 C10 -2.7541 -3.5705 -2.8155 C.3 1 <0> -0.1628 23 C11 -3.9978 -4.4529 -2.9398 C.3 1 <0> 0.4775 24 F1 -5.1425 -3.6486 -2.9349 F 1 <0> -0.1708 25 F2 -3.9400 -5.1744 -4.1370 F 1 <0> -0.1717 26 F3 -4.0483 -5.3424 -1.8612 F 1 <0> -0.1705 27 H2 0.7799 2.0116 -0.1019 H 1 <0> 0.0908 28 H3 -0.8087 1.8713 -0.8925 H 1 <0> 0.0750 29 H4 -0.6944 1.8596 0.8838 H 1 <0> 0.0722 30 H5 -1.8493 -1.7506 1.7791 H 1 <0> 0.4243 31 H6 -0.9939 -3.8130 2.6762 H 1 <0> 0.1580 32 H7 3.3853 -2.4717 0.8582 H 1 <0> 0.1643 33 H8 3.4042 -4.0957 4.6463 H 1 <0> 0.4163 34 H9 4.7659 -5.0742 4.5413 H 1 <0> 0.4246 35 H10 -1.2950 -1.0003 -2.1413 H 1 <0> 0.1224 36 H11 -0.4425 -2.3200 -1.3048 H 1 <0> 0.1048 37 H12 -2.7148 -2.8775 -3.6558 H 1 <0> 0.1329 38 H13 -1.8622 -4.1972 -2.8193 H 1 <0> 0.1320 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 12 1 6 2 3 1 7 3 4 1 8 3 5 1 9 3 20 1 10 5 6 1 11 5 30 1 12 6 11 ar 13 6 7 ar 14 7 8 ar 15 7 31 1 16 8 9 ar 17 8 19 1 18 9 10 ar 19 9 15 1 20 10 11 ar 21 10 32 1 22 11 12 1 23 12 13 2 24 12 14 2 25 15 16 2 26 15 17 2 27 15 18 1 28 18 33 1 29 18 34 1 30 20 21 1 31 20 35 1 32 20 36 1 33 21 22 1 34 22 23 1 35 22 37 1 36 22 38 1 37 23 24 1 38 23 25 1 39 23 26 1 @MOLECULE ZINC00388678 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3666 0.0096 C.2 1 <0> 0.1458 2 C2 1.1481 2.0506 0.0021 C.2 1 <0> -0.0673 3 C3 2.3695 1.3316 -0.0134 C.2 1 <0> 0.5410 4 O1 3.4324 1.9260 -0.0200 O.2 1 <0> -0.4883 5 N1 2.3438 -0.0164 -0.0204 N.am 1 <0> -0.6498 6 H1 3.1758 -0.5151 -0.0307 H 1 <0> 0.4394 7 C4 1.1691 -0.6733 -0.0127 C.2 1 <0> 0.6963 8 O2 1.1625 -1.8892 -0.0192 O.2 1 <0> -0.5114 9 N2 0.0021 -0.0041 0.0020 N.am 1 <0> -0.5222 10 C5 -1.2605 -0.7471 0.0106 C.3 1 <0> 0.3098 11 H2 -2.1009 -0.0623 0.1242 H 1 <0> 0.1259 12 C6 -1.4094 -1.5695 -1.2941 C.3 1 <0> -0.1980 13 C7 -2.3705 -2.6955 -0.8248 C.3 1 <0> 0.0825 14 H3 -2.2194 -3.6031 -1.4092 H 1 <0> 0.0932 15 C8 -1.9357 -2.9073 0.6413 C.3 1 <0> 0.1011 16 H4 -1.2605 -3.7605 0.7072 H 1 <0> 0.1074 17 O3 -1.2610 -1.7171 1.0700 O.3 1 <0> -0.3515 18 C9 -3.1661 -3.1505 1.5176 C.3 1 <0> 0.0759 19 O4 -2.7491 -3.4605 2.8488 O.3 1 <0> -0.5695 20 O5 -3.7315 -2.2662 -0.8989 O.3 1 <0> -0.5553 21 F1 1.1488 3.4016 0.0089 F 1 <0> -0.0992 22 H5 -0.9573 1.8966 0.0259 H 1 <0> 0.1921 23 H6 -1.8614 -0.9719 -2.0858 H 1 <0> 0.1018 24 H7 -0.4505 -1.9787 -1.6122 H 1 <0> 0.1081 25 H8 -3.7859 -2.2540 1.5305 H 1 <0> 0.0600 26 H9 -3.7410 -3.9839 1.1136 H 1 <0> 0.0625 27 H10 -3.4790 -3.6270 3.4609 H 1 <0> 0.3819 28 H11 -4.0238 -2.0379 -1.7920 H 1 <0> 0.3880 @BOND 1 1 9 1 2 1 2 2 3 1 22 1 4 2 3 1 5 2 21 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 7 am 10 7 8 2 11 7 9 am 12 9 10 1 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 23 1 18 12 24 1 19 13 14 1 20 13 15 1 21 13 20 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 25 1 27 18 26 1 28 19 27 1 29 20 28 1 @MOLECULE ZINC13827997 29 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0163 1.3527 0.0095 C.2 1 <0> 0.3916 2 N1 1.0775 2.0618 0.0028 N.2 1 <0> -0.5187 3 C2 2.2842 1.4784 -0.0118 C.2 1 <0> 0.2540 4 C3 2.3764 0.0832 -0.0202 C.2 1 <0> -0.1001 5 C4 1.1772 -0.6720 -0.0128 C.2 1 <0> 0.5742 6 N2 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6442 7 O1 1.2046 -1.8907 -0.0201 O.2 1 <0> -0.5070 8 N3 3.6922 -0.2330 -0.0349 N.2 1 <0> -0.4294 9 C5 4.3979 0.8610 -0.0360 C.2 1 <0> 0.2355 10 N4 3.5704 1.9438 -0.0221 N.pl3 1 <0> -0.4541 11 C6 3.9831 3.3495 -0.0186 C.3 1 <0> 0.2971 12 H1 3.2942 3.9355 0.5898 H 1 <0> 0.1260 13 C7 3.9994 3.8941 -1.4631 C.3 1 <0> -0.1582 14 C8 5.2658 4.7931 -1.4621 C.3 1 <0> -0.1467 15 C9 6.1883 4.0006 -0.5021 C.3 1 <0> 0.0754 16 H2 6.6882 3.1937 -1.0379 H 1 <0> 0.0879 17 O2 5.3116 3.4646 0.5043 O.3 1 <0> -0.3537 18 C10 7.2205 4.9340 0.1338 C.3 1 <0> 0.0787 19 O3 8.1327 4.1682 0.9233 O.3 1 <0> -0.5669 20 H3 -0.9686 1.8618 0.0259 H 1 <0> 0.2195 21 H4 5.4770 0.9040 -0.0462 H 1 <0> 0.2223 22 H5 4.1008 3.0818 -2.1828 H 1 <0> 0.0887 23 H6 3.1053 4.4838 -1.6654 H 1 <0> 0.1031 24 H7 5.7010 4.8597 -2.4593 H 1 <0> 0.0983 25 H8 5.0441 5.7838 -1.0653 H 1 <0> 0.0911 26 H9 7.7686 5.4571 -0.6498 H 1 <0> 0.0663 27 H10 6.7118 5.6600 0.7680 H 1 <0> 0.0574 28 H11 8.8165 4.6965 1.3575 H 1 <0> 0.3848 29 H12 -0.8330 -0.4976 0.0077 H 1 <0> 0.4272 @BOND 1 1 6 1 2 1 2 2 3 1 20 1 4 2 3 1 5 3 10 1 6 3 4 2 7 4 5 1 8 4 8 1 9 5 6 am 10 5 7 2 11 6 29 1 12 8 9 2 13 9 10 1 14 9 21 1 15 10 11 1 16 11 12 1 17 11 17 1 18 11 13 1 19 13 14 1 20 13 22 1 21 13 23 1 22 14 15 1 23 14 24 1 24 14 25 1 25 15 16 1 26 15 17 1 27 15 18 1 28 18 19 1 29 18 26 1 30 18 27 1 31 19 28 1 @MOLECULE ZINC19702309 24 26 0 0 0 SMALL USER_CHARGES @ATOM 1 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0848 2 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0919 3 C2 -0.6188 1.6077 1.3232 C.3 1 <0> 0.0999 4 N1 0.4614 2.3888 1.9416 N.pl3 1 <0> -0.7113 5 C3 1.5591 2.3512 1.1310 C.2 1 <0> 0.6703 6 N2 1.3572 1.6174 -0.0022 N.pl3 1 <0> -0.7520 7 N3 2.6908 2.9576 1.4119 N.2 1 <0> -0.6206 8 C4 3.7445 2.8716 0.5473 C.ar 1 <0> 0.2365 9 C5 4.6651 1.8475 0.6644 C.ar 1 <0> -0.0860 10 C6 5.7426 1.7478 -0.2090 C.ar 1 <0> -0.0534 11 C7 5.9477 2.6361 -1.2094 C.ar 1 <0> -0.0968 12 C8 5.0598 3.7262 -1.4173 C.ar 1 <0> 0.0880 13 C9 3.9124 3.8674 -0.5288 C.ar 1 <0> 0.0526 14 N4 3.1488 4.9175 -0.8184 N.2 1 <0> -0.4746 15 S1 3.8402 5.6196 -2.0902 S.3 1 <0> 0.6114 16 N5 5.1203 4.6798 -2.3482 N.2 1 <0> -0.5052 17 Cl1 4.4735 0.6668 1.9225 Cl 1 <0> -0.0489 18 H2 -1.4798 2.2442 1.1192 H 1 <0> 0.0860 19 H3 -0.9036 0.7759 1.9674 H 1 <0> 0.0870 20 H4 -0.5734 1.4626 -0.8474 H 1 <0> 0.0826 21 H5 2.0129 1.4701 -0.7017 H 1 <0> 0.4272 22 H6 6.4405 0.9331 -0.0844 H 1 <0> 0.1454 23 H7 6.8007 2.5146 -1.8605 H 1 <0> 0.1466 24 H8 0.4036 2.8565 2.7895 H 1 <0> 0.4384 @BOND 1 1 2 1 2 2 6 1 3 2 3 1 4 2 20 1 5 3 4 1 6 3 18 1 7 3 19 1 8 4 5 1 9 4 24 1 10 5 6 1 11 5 7 2 12 6 21 1 13 7 8 1 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 17 1 18 10 11 ar 19 10 22 1 20 11 12 ar 21 11 23 1 22 12 16 2 23 12 13 ar 24 13 14 2 25 14 15 1 26 15 16 1 @MOLECULE ZINC03956919 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4796 -0.2574 -0.3696 C.3 1 <0> -0.1151 2 C2 -0.0210 0.1621 -0.1766 C.3 1 <0> 0.0291 3 C3 0.1447 1.6299 -0.5755 C.3 1 <0> -0.1734 4 C4 0.3646 -0.0119 1.2699 C.2 1 <0> 0.4816 5 O1 1.2760 -0.7634 1.5716 O.co2 1 <0> -0.6683 6 O2 -0.2349 0.5988 2.1383 O.co2 1 <0> -0.6860 7 O3 0.8211 -0.6520 -0.9952 O.3 1 <0> -0.3032 8 C5 2.1548 -0.3938 -0.9570 C.ar 1 <0> 0.1700 9 C6 2.6576 0.5328 -0.0553 C.ar 1 <0> -0.1542 10 C7 4.0138 0.7931 -0.0181 C.ar 1 <0> -0.0874 11 C8 4.8699 0.1313 -0.8788 C.ar 1 <0> -0.1451 12 C9 4.3712 -0.7924 -1.7788 C.ar 1 <0> -0.0870 13 C10 3.0165 -1.0608 -1.8157 C.ar 1 <0> -0.1706 14 C11 6.3488 0.4175 -0.8364 C.3 1 <0> -0.0745 15 C12 7.0237 -0.5318 0.1557 C.3 1 <0> 0.1201 16 N1 8.4615 -0.2535 0.1969 N.am 1 <0> -0.7234 17 C13 9.2639 -0.9720 1.0071 C.2 1 <0> 0.5530 18 O4 8.7947 -1.8509 1.7036 O.2 1 <0> -0.5281 19 C14 10.7143 -0.6913 1.0487 C.ar 1 <0> -0.1259 20 C15 11.2552 0.3213 0.2542 C.ar 1 <0> -0.0748 21 C16 12.6092 0.5789 0.2977 C.ar 1 <0> -0.1178 22 C17 13.4322 -0.1650 1.1270 C.ar 1 <0> -0.0144 23 C18 12.9014 -1.1709 1.9175 C.ar 1 <0> -0.1175 24 C19 11.5481 -1.4339 1.8869 C.ar 1 <0> -0.0475 25 Cl1 15.1360 0.1644 1.1754 Cl 1 <0> -0.0648 26 H1 -1.7837 -0.0528 -1.3961 H 1 <0> 0.0504 27 H2 -1.5810 -1.3234 -0.1662 H 1 <0> 0.0569 28 H3 -2.1132 0.3052 0.3161 H 1 <0> 0.0784 29 H4 -0.3285 2.2654 0.1730 H 1 <0> 0.0751 30 H5 1.2056 1.8716 -0.6391 H 1 <0> 0.0674 31 H6 -0.3251 1.7982 -1.5445 H 1 <0> 0.0505 32 H7 1.9893 1.0506 0.6168 H 1 <0> 0.1395 33 H8 4.4057 1.5144 0.6837 H 1 <0> 0.1136 34 H9 5.0418 -1.3078 -2.4503 H 1 <0> 0.1170 35 H10 2.6280 -1.7856 -2.5158 H 1 <0> 0.1202 36 H11 6.7760 0.2701 -1.8283 H 1 <0> 0.0715 37 H12 6.5105 1.4481 -0.5207 H 1 <0> 0.0720 38 H13 6.5965 -0.3844 1.1476 H 1 <0> 0.0753 39 H14 6.8620 -1.5624 -0.1601 H 1 <0> 0.0735 40 H15 8.8359 0.4478 -0.3588 H 1 <0> 0.3979 41 H16 10.6145 0.9015 -0.3933 H 1 <0> 0.1370 42 H17 13.0288 1.3620 -0.3164 H 1 <0> 0.1403 43 H18 13.5481 -1.7478 2.5619 H 1 <0> 0.1412 44 H19 11.1346 -2.2157 2.5068 H 1 <0> 0.1476 @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 7 1 8 3 29 1 9 3 30 1 10 3 31 1 11 4 5 2 12 4 6 1 13 7 8 1 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 32 1 18 10 11 ar 19 10 33 1 20 11 12 ar 21 11 14 1 22 12 13 ar 23 12 34 1 24 13 35 1 25 14 15 1 26 14 36 1 27 14 37 1 28 15 16 1 29 15 38 1 30 15 39 1 31 16 17 am 32 16 40 1 33 17 18 2 34 17 19 1 35 19 24 ar 36 19 20 ar 37 20 21 ar 38 20 41 1 39 21 22 ar 40 21 42 1 41 22 23 ar 42 22 25 1 43 23 24 ar 44 23 43 1 45 24 44 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 ZINC53164616 69 71 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 13.4888 -4.7364 -5.9640 C.3 1 <0> -0.1509 2 C2 11.9605 -4.7865 -6.0168 C.3 1 <0> 0.0574 3 O1 11.4984 -5.9534 -5.3335 O.3 1 <0> -0.3519 4 C3 10.1709 -6.1472 -5.2880 C.2 1 <0> 0.4280 5 O2 9.4260 -5.3526 -5.8111 O.2 1 <0> -0.4961 6 C4 9.6096 -7.3561 -4.5846 C.3 1 <0> 0.0999 7 H1 9.9092 -7.3383 -3.5367 H 1 <0> 0.1166 8 C5 10.1463 -8.6265 -5.2470 C.3 1 <0> -0.0920 9 C6 9.6773 -9.8504 -4.4577 C.3 1 <0> -0.0778 10 C7 10.2059 -11.1018 -5.1101 C.ar 1 <0> -0.0747 11 C8 9.4671 -11.7338 -6.0928 C.ar 1 <0> -0.1115 12 C9 9.9520 -12.8816 -6.6913 C.ar 1 <0> -0.1191 13 C10 11.1758 -13.3972 -6.3074 C.ar 1 <0> -0.1301 14 C11 11.9150 -12.7647 -5.3254 C.ar 1 <0> -0.1235 15 C12 11.4321 -11.6144 -4.7299 C.ar 1 <0> -0.1200 16 N1 8.1435 -7.3384 -4.6751 N.3 1 <0> -0.6322 17 C13 7.5597 -6.5216 -3.6028 C.3 1 <0> 0.0653 18 H2 8.1596 -6.6261 -2.6988 H 1 <0> 0.0902 19 C14 7.5384 -5.0538 -4.0339 C.3 1 <0> -0.1657 20 C15 6.1522 -6.9849 -3.3281 C.2 1 <0> 0.5159 21 O3 5.4015 -7.2237 -4.2502 O.2 1 <0> -0.4546 22 N2 5.7277 -7.1340 -2.0576 N.am 1 <0> -0.5994 23 C16 6.5651 -6.7342 -0.9218 C.3 1 <0> 0.1542 24 C17 5.7300 -5.9858 0.0870 C.ar 1 <0> -0.0960 25 C18 6.3946 -5.3201 1.1088 C.ar 1 <0> -0.1662 26 C19 5.6864 -4.6246 2.0712 C.ar 1 <0> 0.0875 27 C20 4.2959 -4.5943 2.0128 C.ar 1 <0> 0.1011 28 C21 3.6396 -5.2547 0.9915 C.ar 1 <0> -0.1758 29 C22 4.3551 -5.9482 0.0220 C.ar 1 <0> -0.0443 30 C23 3.5706 -6.6200 -1.0744 C.3 1 <0> -0.0750 31 C24 4.4023 -7.6989 -1.7545 C.3 1 <0> 0.0769 32 H3 4.5098 -8.5541 -1.0872 H 1 <0> 0.0641 33 C25 3.7272 -8.1289 -3.0313 C.2 1 <0> 0.5201 34 O4 4.1722 -9.0672 -3.6701 O.co2 1 <0> -0.6778 35 O5 2.7360 -7.5385 -3.4255 O.co2 1 <0> -0.6964 36 O6 3.5869 -3.9187 2.9563 O.3 1 <0> -0.3100 37 C26 2.1634 -3.9320 2.8312 C.3 1 <0> 0.0260 38 O7 6.3439 -3.9747 3.0686 O.3 1 <0> -0.3093 39 C27 7.7708 -4.0515 3.0626 C.3 1 <0> 0.0276 40 H4 13.8155 -4.7021 -4.9247 H 1 <0> 0.0657 41 H5 13.8983 -5.6249 -6.4445 H 1 <0> 0.0664 42 H6 13.8413 -3.8463 -6.4853 H 1 <0> 0.0768 43 H7 11.5510 -3.8980 -5.5363 H 1 <0> 0.0650 44 H8 11.6338 -4.8208 -7.0561 H 1 <0> 0.0660 45 H9 9.7732 -8.6887 -6.2693 H 1 <0> 0.0719 46 H10 11.2358 -8.5976 -5.2590 H 1 <0> 0.0778 47 H11 10.0504 -9.7882 -3.4354 H 1 <0> 0.0703 48 H12 8.5877 -9.8793 -4.4456 H 1 <0> 0.0976 49 H13 8.5110 -11.3310 -6.3927 H 1 <0> 0.1269 50 H14 9.3745 -13.3758 -7.4586 H 1 <0> 0.1197 51 H15 11.5543 -14.2944 -6.7745 H 1 <0> 0.1165 52 H16 12.8709 -13.1677 -5.0252 H 1 <0> 0.1171 53 H17 12.0112 -11.1182 -3.9653 H 1 <0> 0.1193 54 H18 7.8411 -7.0148 -5.5817 H 1 <0> 0.3665 55 H19 6.9717 -4.4702 -3.3083 H 1 <0> 0.0579 56 H20 8.5594 -4.6757 -4.0864 H 1 <0> 0.0629 57 H21 7.0689 -4.9697 -5.0140 H 1 <0> 0.0729 58 H22 6.9895 -7.6225 -0.4537 H 1 <0> 0.0735 59 H23 7.3712 -6.0907 -1.2742 H 1 <0> 0.0837 60 H24 7.4734 -5.3462 1.1522 H 1 <0> 0.1328 61 H25 2.5608 -5.2319 0.9461 H 1 <0> 0.1350 62 H26 2.6742 -7.0713 -0.6489 H 1 <0> 0.0769 63 H27 3.2791 -5.8751 -1.8148 H 1 <0> 0.0912 64 H28 1.7217 -3.3575 3.6455 H 1 <0> 0.0971 65 H29 1.8784 -3.4885 1.8772 H 1 <0> 0.0552 66 H30 1.8044 -4.9602 2.8756 H 1 <0> 0.0551 67 H31 8.0789 -5.0942 3.1396 H 1 <0> 0.0532 68 H32 8.1536 -3.6272 2.1345 H 1 <0> 0.0525 69 H33 8.1684 -3.4917 3.9092 H 1 <0> 0.0962 @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 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 1 15 8 45 1 16 8 46 1 17 9 10 1 18 9 47 1 19 9 48 1 20 10 15 ar 21 10 11 ar 22 11 12 ar 23 11 49 1 24 12 13 ar 25 12 50 1 26 13 14 ar 27 13 51 1 28 14 15 ar 29 14 52 1 30 15 53 1 31 16 17 1 32 16 54 1 33 17 18 1 34 17 19 1 35 17 20 1 36 19 55 1 37 19 56 1 38 19 57 1 39 20 21 2 40 20 22 am 41 22 31 1 42 22 23 1 43 23 24 1 44 23 58 1 45 23 59 1 46 24 29 ar 47 24 25 ar 48 25 26 ar 49 25 60 1 50 26 27 ar 51 26 38 1 52 27 28 ar 53 27 36 1 54 28 29 ar 55 28 61 1 56 29 30 1 57 30 31 1 58 30 62 1 59 30 63 1 60 31 32 1 61 31 33 1 62 33 34 2 63 33 35 1 64 36 37 1 65 37 64 1 66 37 65 1 67 37 66 1 68 38 39 1 69 39 67 1 70 39 68 1 71 39 69 1 @MOLECULE ZINC02038967 37 38 0 0 0 SMALL USER_CHARGES 3-chloro-9-isobutyl-7,7-dioxo-7$l^{6}-thia-8,10-diazabicyclo[4.4.0]deca-2,4,11-triene-4-sulfonamide @ATOM 1 C1 -9.2320 -2.6611 -1.0277 C.3 1 <0> -0.1543 2 C2 -8.2579 -1.4831 -1.0942 C.3 1 <0> -0.0906 3 C3 -8.9779 -0.2572 -1.6595 C.3 1 <0> -0.1499 4 C4 -7.7415 -1.1683 0.3112 C.3 1 <0> -0.1605 5 C5 -6.8972 -2.3391 0.8185 C.3 1 <0> 0.3668 6 H1 -7.4730 -3.2625 0.7557 H 1 <0> 0.1347 7 N1 -5.6883 -2.4593 0.0072 N.pl3 1 <0> -0.7362 8 C6 -4.6477 -1.5351 0.0427 C.ar 1 <0> 0.3567 9 C7 -3.7708 -1.4693 -1.0389 C.ar 1 <0> -0.2028 10 C8 -2.7175 -0.5775 -1.0259 C.ar 1 <0> 0.1289 11 C9 -2.5198 0.2523 0.0643 C.ar 1 <0> -0.7335 12 C10 -3.3915 0.1988 1.1367 C.ar 1 <0> 0.1350 13 C11 -4.4486 -0.6871 1.1239 C.ar 1 <0> -0.7417 14 S1 -5.5697 -0.7390 2.4895 S.o2 1 <0> 2.6893 15 O1 -4.7949 -0.9922 3.6535 O.2 1 <0> -0.9430 16 O2 -6.4275 0.3871 2.3655 O.2 1 <0> -0.9370 17 N2 -6.5035 -2.0951 2.2210 N.pl3 1 <0> -1.1159 18 S2 -1.1653 1.3790 0.0826 S.o2 1 <0> 2.7023 19 O3 -1.2229 2.0633 1.3267 O.2 1 <0> -0.9577 20 O4 -1.1876 2.0611 -1.1638 O.2 1 <0> -0.9437 21 N3 0.2226 0.4758 0.1031 N.pl3 1 <0> -1.2460 22 Cl1 -1.6329 -0.5003 -2.3792 Cl 1 <0> -0.0189 23 H2 -10.0711 -2.4026 -0.3818 H 1 <0> 0.0607 24 H3 -9.5998 -2.8854 -2.0289 H 1 <0> 0.0604 25 H4 -8.7190 -3.5345 -0.6250 H 1 <0> 0.0531 26 H5 -7.4188 -1.7416 -1.7401 H 1 <0> 0.0740 27 H6 -8.2820 0.5801 -1.7134 H 1 <0> 0.0572 28 H7 -9.3518 -0.4838 -2.6580 H 1 <0> 0.0590 29 H8 -9.8128 0.0055 -1.0098 H 1 <0> 0.0591 30 H9 -8.5863 -1.0121 0.9821 H 1 <0> 0.0993 31 H10 -7.1304 -0.2663 0.2802 H 1 <0> 0.0837 32 H11 -5.6066 -3.2218 -0.5869 H 1 <0> 0.4193 33 H12 -3.9185 -2.1154 -1.8917 H 1 <0> 0.1549 34 H13 -3.2446 0.8515 1.9845 H 1 <0> 0.1644 35 H14 -6.7716 -2.6866 2.9414 H 1 <0> 0.4322 36 H15 0.1709 -0.4928 0.1032 H 1 <0> 0.4161 37 H16 1.0872 0.9154 0.1109 H 1 <0> 0.4243 @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 17 1 16 5 7 1 17 7 8 1 18 7 32 1 19 8 13 ar 20 8 9 ar 21 9 10 ar 22 9 33 1 23 10 11 ar 24 10 22 1 25 11 12 ar 26 11 18 1 27 12 13 ar 28 12 34 1 29 13 14 1 30 14 15 2 31 14 16 2 32 14 17 1 33 17 35 1 34 18 19 2 35 18 20 2 36 18 21 1 37 21 36 1 38 21 37 1 @MOLECULE ZINC01530694 57 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5966 0.8718 0.2636 C.3 1 <0> -0.1498 2 C2 0.6485 -0.6493 0.1073 C.3 1 <0> 0.0551 3 O1 1.1703 -0.9782 -1.1817 O.3 1 <0> -0.3093 4 C3 1.1908 -2.2947 -1.5220 C.ar 1 <0> 0.1164 5 C4 0.6287 -3.2388 -0.6779 C.ar 1 <0> -0.1727 6 C5 0.6499 -4.5767 -1.0255 C.ar 1 <0> -0.0971 7 C6 1.2316 -4.9760 -2.2144 C.ar 1 <0> -0.1191 8 C7 1.7945 -4.0392 -3.0609 C.ar 1 <0> -0.1643 9 C8 1.7712 -2.6960 -2.7214 C.ar 1 <0> 0.0755 10 O2 2.3192 -1.7725 -3.5558 O.3 1 <0> -0.3179 11 C9 2.9799 -2.2643 -4.7236 C.3 1 <0> 0.0216 12 C10 3.6364 -1.0993 -5.4669 C.3 1 <0> -0.0025 13 N1 4.7254 -0.5482 -4.6494 N.4 1 <0> -0.5140 14 C11 5.2669 0.6523 -5.3002 C.3 1 <0> 0.0269 15 H1 4.4618 1.3663 -5.4731 H 1 <0> 0.1415 16 C12 5.9013 0.2653 -6.6376 C.3 1 <0> -0.1834 17 C13 6.3268 1.2874 -4.3978 C.3 1 <0> -0.0949 18 C14 5.6854 1.7401 -3.1114 C.ar 1 <0> -0.1883 19 C15 5.0487 2.9663 -3.0518 C.ar 1 <0> -0.0074 20 C16 4.4605 3.3837 -1.8738 C.ar 1 <0> -0.2149 21 C17 4.5084 2.5714 -0.7499 C.ar 1 <0> 0.2422 22 C18 5.1472 1.3418 -0.8125 C.ar 1 <0> -0.7004 23 C19 5.7296 0.9265 -1.9946 C.ar 1 <0> 0.0034 24 S1 5.2103 0.3074 0.6125 S.o2 1 <0> 2.7031 25 O3 3.8883 0.2482 1.1303 O.2 1 <0> -0.9388 26 O4 5.9345 -0.8564 0.2378 O.2 1 <0> -0.9682 27 N2 6.1280 1.0913 1.7464 N.pl3 1 <0> -1.2449 28 O5 3.9308 2.9801 0.4104 O.3 1 <0> -0.3003 29 C20 3.2911 4.2579 0.4017 C.3 1 <0> 0.0193 30 H2 1.6099 1.2732 0.2509 H 1 <0> 0.0746 31 H3 0.0250 1.3022 -0.5587 H 1 <0> 0.0583 32 H4 0.1178 1.1237 1.2099 H 1 <0> 0.0796 33 H5 1.2924 -1.0720 0.8786 H 1 <0> 0.0726 34 H6 -0.3564 -1.0594 0.2079 H 1 <0> 0.0601 35 H7 0.1743 -2.9296 0.2518 H 1 <0> 0.1412 36 H8 0.2114 -5.3116 -0.3667 H 1 <0> 0.1343 37 H9 1.2465 -6.0221 -2.4823 H 1 <0> 0.1332 38 H10 2.2487 -4.3538 -3.9889 H 1 <0> 0.1342 39 H11 3.7433 -2.9858 -4.4324 H 1 <0> 0.0870 40 H12 2.2528 -2.7480 -5.3759 H 1 <0> 0.1110 41 H13 4.0383 -1.4541 -6.4160 H 1 <0> 0.1543 42 H14 2.8941 -0.3233 -5.6541 H 1 <0> 0.1435 43 H15 4.3708 -0.3051 -3.7366 H 1 <0> 0.4327 44 H16 5.1463 -0.1872 -7.2804 H 1 <0> 0.0842 45 H17 6.3032 1.1561 -7.1204 H 1 <0> 0.1088 46 H18 6.7065 -0.4488 -6.4647 H 1 <0> 0.0852 47 H19 7.1035 0.5548 -4.1783 H 1 <0> 0.1020 48 H20 6.7690 2.1450 -4.9048 H 1 <0> 0.1252 49 H21 5.0117 3.5982 -3.9268 H 1 <0> 0.1420 50 H22 3.9640 4.3417 -1.8275 H 1 <0> 0.1485 51 H23 6.2236 -0.0325 -2.0450 H 1 <0> 0.1499 52 H24 6.5094 1.9602 1.5453 H 1 <0> 0.4165 53 H25 6.2842 0.6815 2.6116 H 1 <0> 0.4249 54 H26 4.0208 5.0278 0.1507 H 1 <0> 0.0677 55 H27 2.4920 4.2592 -0.3396 H 1 <0> 0.0681 56 H28 2.8726 4.4614 1.3874 H 1 <0> 0.1181 57 H29 5.4561 -1.2375 -4.5538 H 1 <0> 0.4257 @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 9 ar 10 4 5 ar 11 5 6 ar 12 5 35 1 13 6 7 ar 14 6 36 1 15 7 8 ar 16 7 37 1 17 8 9 ar 18 8 38 1 19 9 10 1 20 10 11 1 21 11 12 1 22 11 39 1 23 11 40 1 24 12 13 1 25 12 41 1 26 12 42 1 27 13 14 1 28 13 43 1 29 13 57 1 30 14 15 1 31 14 16 1 32 14 17 1 33 16 44 1 34 16 45 1 35 16 46 1 36 17 18 1 37 17 47 1 38 17 48 1 39 18 23 ar 40 18 19 ar 41 19 20 ar 42 19 49 1 43 20 21 ar 44 20 50 1 45 21 22 ar 46 21 28 1 47 22 23 ar 48 22 24 1 49 23 51 1 50 24 25 2 51 24 26 2 52 24 27 1 53 27 52 1 54 27 53 1 55 28 29 1 56 29 54 1 57 29 55 1 58 29 56 1 @MOLECULE ZINC03873296 39 41 0 0 0 SMALL USER_CHARGES 1-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methoxy]-2-imidazol-1-yl-ethanimine @ATOM 1 C1 -1.1981 1.7002 -0.5928 C.ar 1 <0> -0.1018 2 C2 0.0066 1.0317 -0.4797 C.ar 1 <0> -0.0755 3 C3 1.1935 1.7396 -0.4855 C.ar 1 <0> -0.0757 4 C4 1.1764 3.1186 -0.5992 C.ar 1 <0> -0.0186 5 C5 -0.0288 3.7885 -0.7066 C.ar 1 <0> -0.0980 6 C6 -1.2167 3.0793 -0.7003 C.ar 1 <0> -0.0230 7 Cl1 -2.7300 3.9193 -0.8351 Cl 1 <0> -0.0513 8 Cl2 2.6675 4.0076 -0.6075 Cl 1 <0> -0.0484 9 C7 2.5067 1.0095 -0.3684 C.3 1 <0> 0.1129 10 O1 2.2607 -0.3802 -0.1440 O.3 1 <0> -0.2178 11 N1 3.4311 -1.1415 0.0917 N.2 1 <0> -0.2858 12 C8 3.3531 -2.4271 0.2128 C.2 1 <0> 0.1555 13 C9 4.6093 -3.2494 0.3422 C.3 1 <0> 0.1680 14 N2 4.9618 -3.3831 1.7579 N.pl3 1 <0> -0.4589 15 C10 5.7686 -2.5431 2.4768 C.2 1 <0> -0.0485 16 C11 5.8206 -3.0314 3.7308 C.2 1 <0> -0.0259 17 N3 5.0736 -4.1445 3.7739 N.2 1 <0> -0.4883 18 C12 4.5560 -4.3614 2.5957 C.2 1 <0> 0.1870 19 C13 2.0338 -3.0883 0.2243 C.ar 1 <0> -0.0827 20 C14 1.1415 -2.8550 1.2730 C.ar 1 <0> -0.0554 21 C15 -0.0914 -3.4724 1.2759 C.ar 1 <0> -0.1017 22 C16 -0.4425 -4.3308 0.2468 C.ar 1 <0> -0.0103 23 C17 0.4385 -4.5708 -0.7936 C.ar 1 <0> -0.1011 24 C18 1.6743 -3.9552 -0.8111 C.ar 1 <0> -0.0038 25 Cl3 2.7784 -4.2568 -2.1163 Cl 1 <0> -0.0438 26 Cl4 -1.9940 -5.1095 0.2624 Cl 1 <0> -0.0454 27 H1 -2.1251 1.1461 -0.5927 H 1 <0> 0.1433 28 H2 0.0205 -0.0446 -0.3913 H 1 <0> 0.1460 29 H3 -0.0426 4.8647 -0.7957 H 1 <0> 0.1492 30 H4 3.0749 1.1338 -1.2903 H 1 <0> 0.0828 31 H5 3.0759 1.4173 0.4670 H 1 <0> 0.0844 32 H6 4.4421 -4.2379 -0.0855 H 1 <0> 0.1229 33 H7 5.4228 -2.7562 -0.1898 H 1 <0> 0.1203 34 H8 6.2660 -1.6575 2.1097 H 1 <0> 0.1756 35 H9 6.3716 -2.6045 4.5558 H 1 <0> 0.1711 36 H10 3.9098 -5.1862 2.3342 H 1 <0> 0.2033 37 H11 1.4151 -2.1893 2.0782 H 1 <0> 0.1408 38 H12 -0.7834 -3.2895 2.0846 H 1 <0> 0.1472 39 H13 0.1589 -5.2411 -1.5929 H 1 <0> 0.1514 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 29 1 12 6 7 1 13 9 10 1 14 9 30 1 15 9 31 1 16 10 11 1 17 11 12 2 18 12 13 1 19 12 19 1 20 13 14 1 21 13 32 1 22 13 33 1 23 14 18 1 24 14 15 1 25 15 16 2 26 15 34 1 27 16 17 1 28 16 35 1 29 17 18 2 30 18 36 1 31 19 24 ar 32 19 20 ar 33 20 21 ar 34 20 37 1 35 21 22 ar 36 21 38 1 37 22 23 ar 38 22 26 1 39 23 24 ar 40 23 39 1 41 24 25 1 @MOLECULE ZINC01530622 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.9706 1.5227 -0.6113 C.3 1 <0> -0.1905 2 C2 2.0331 0.0175 -0.8783 C.3 1 <0> -0.0186 3 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.5103 4 C3 0.7249 -1.9408 -1.3344 C.3 1 <0> 0.0865 5 H1 1.1245 -2.3663 -0.4139 H 1 <0> 0.1684 6 C4 1.6414 -2.3130 -2.4881 C.3 1 <0> -0.1437 7 C5 1.7889 -3.8373 -2.6062 C.3 1 <0> -0.5394 8 H2 1.9999 -4.2682 -1.6275 H 1 <0> 0.1607 9 S1 0.1974 -4.4730 -3.2388 S.o2 1 <0> 2.5044 10 O1 0.0102 -4.0894 -4.5942 O.2 1 <0> -0.8933 11 O2 -0.0037 -5.8169 -2.8233 O.2 1 <0> -0.8945 12 C6 -0.9641 -3.5264 -2.3262 C.2 1 <0> -0.7086 13 C7 -0.6926 -2.4524 -1.5395 C.2 1 <0> -0.0922 14 C8 -1.8018 -1.8542 -0.9304 C.2 1 <0> -0.0539 15 C9 -3.0430 -2.3516 -1.1299 C.2 1 <0> -0.7338 16 S2 -2.7169 -3.7304 -2.2144 S.3 1 <0> 0.4499 17 S3 -4.5821 -1.7885 -0.4829 S.o2 1 <0> 2.7284 18 O3 -5.4640 -2.9024 -0.5054 O.2 1 <0> -0.9315 19 O4 -4.2849 -1.0760 0.7101 O.2 1 <0> -0.9362 20 N2 -5.1890 -0.6826 -1.5558 N.pl3 1 <0> -1.2430 21 C10 2.9164 -4.1797 -3.5821 C.3 1 <0> -0.1501 22 H3 1.6018 2.0344 -1.5002 H 1 <0> 0.0835 23 H4 1.2979 1.7158 0.2244 H 1 <0> 0.0836 24 H5 2.9674 1.8902 -0.3677 H 1 <0> 0.1122 25 H6 2.7058 -0.1756 -1.7140 H 1 <0> 0.1383 26 H7 2.4019 -0.4942 0.0106 H 1 <0> 0.1379 27 H8 0.0474 -0.2197 -0.4725 H 1 <0> 0.4319 28 H9 1.2256 -1.9208 -3.4162 H 1 <0> 0.1131 29 H10 2.6235 -1.8703 -2.3219 H 1 <0> 0.1306 30 H11 -1.6652 -0.9902 -0.2970 H 1 <0> 0.1549 31 H12 -4.6939 -0.4662 -2.3614 H 1 <0> 0.4182 32 H13 -6.0396 -0.2513 -1.3787 H 1 <0> 0.4323 33 H14 3.8526 -3.7559 -3.2189 H 1 <0> 0.0971 34 H15 3.0136 -5.2626 -3.6595 H 1 <0> 0.0879 35 H16 2.6862 -3.7645 -4.5634 H 1 <0> 0.0870 36 H17 0.3850 -0.0713 -2.0784 H 1 <0> 0.4329 @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 36 1 11 4 5 1 12 4 13 1 13 4 6 1 14 6 7 1 15 6 28 1 16 6 29 1 17 7 8 1 18 7 9 1 19 7 21 1 20 9 10 2 21 9 11 2 22 9 12 1 23 12 16 1 24 12 13 2 25 13 14 1 26 14 15 2 27 14 30 1 28 15 16 1 29 15 17 1 30 17 18 2 31 17 19 2 32 17 20 1 33 20 31 1 34 20 32 1 35 21 33 1 36 21 34 1 37 21 35 1 @MOLECULE ZINC00121541 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3066 1.7489 -0.5958 C.3 1 <0> 0.0462 2 O1 -0.2105 0.3493 -0.3240 O.3 1 <0> -0.3323 3 C2 -1.3674 -0.3428 -0.2563 C.2 1 <0> 0.6415 4 O2 -2.4294 0.2288 -0.4240 O.2 1 <0> -0.6165 5 N1 -1.3473 -1.6557 -0.0053 N.2 1 <0> -0.6388 6 C3 -2.4857 -2.3172 0.1599 C.2 1 <0> 0.6691 7 N2 -3.7309 -1.8007 -0.0226 N.pl3 1 <0> -0.6077 8 H1 -3.9360 -0.8923 -0.2939 H 1 <0> 0.4541 9 C4 -4.6599 -2.8022 0.2468 C.ar 1 <0> 0.0708 10 C5 -6.0423 -2.8369 0.2221 C.ar 1 <0> -0.0374 11 C6 -6.7092 -4.0199 0.5512 C.ar 1 <0> -0.1441 12 C7 -5.9772 -5.1596 0.9029 C.ar 1 <0> -0.0666 13 C8 -4.6120 -5.1212 0.9266 C.ar 1 <0> -0.1042 14 C9 -3.9392 -3.9486 0.6002 C.ar 1 <0> 0.1154 15 N3 -2.5927 -3.6218 0.5330 N.pl3 1 <0> -0.5834 16 C10 -8.1833 -4.0673 0.5283 C.2 1 <0> 0.4424 17 O3 -8.8050 -3.3056 -0.1869 O.2 1 <0> -0.4404 18 C11 -8.9045 -5.0405 1.3748 C.ar 1 <0> -0.1620 19 C12 -8.2666 -5.6249 2.4712 C.ar 1 <0> -0.0818 20 C13 -8.9457 -6.5325 3.2569 C.ar 1 <0> -0.1306 21 C14 -10.2561 -6.8645 2.9610 C.ar 1 <0> -0.0870 22 C15 -10.8944 -6.2893 1.8762 C.ar 1 <0> -0.1294 23 C16 -10.2291 -5.3758 1.0854 C.ar 1 <0> -0.0607 24 H2 0.6927 2.1832 -0.6231 H 1 <0> 0.1054 25 H3 -0.7946 1.8993 -1.5588 H 1 <0> 0.0597 26 H4 -0.8914 2.2317 0.1872 H 1 <0> 0.0594 27 H5 -1.8532 -4.2205 0.7217 H 1 <0> 0.4506 28 H6 -6.6030 -1.9548 -0.0496 H 1 <0> 0.1466 29 H7 -6.4939 -6.0733 1.1571 H 1 <0> 0.1521 30 H8 -4.0533 -6.0042 1.1997 H 1 <0> 0.1467 31 H9 -7.2438 -5.3669 2.7030 H 1 <0> 0.1376 32 H10 -8.4535 -6.9854 4.1049 H 1 <0> 0.1313 33 H11 -10.7831 -7.5761 3.5794 H 1 <0> 0.1289 34 H12 -11.9171 -6.5532 1.6507 H 1 <0> 0.1311 35 H13 -10.7298 -4.9243 0.2417 H 1 <0> 0.1340 @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 2 9 6 15 1 10 6 7 1 11 7 9 1 12 7 8 1 13 9 10 ar 14 9 14 ar 15 10 11 ar 16 10 28 1 17 11 12 ar 18 11 16 1 19 12 13 ar 20 12 29 1 21 13 14 ar 22 13 30 1 23 14 15 1 24 15 27 1 25 16 17 2 26 16 18 1 27 18 23 ar 28 18 19 ar 29 19 20 ar 30 19 31 1 31 20 21 ar 32 20 32 1 33 21 22 ar 34 21 33 1 35 22 23 ar 36 22 34 1 37 23 35 1 @MOLECULE ZINC01530621 36 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1492 1.5288 -2.3323 C.3 1 <0> -0.1908 2 C2 -0.1164 -0.0009 -2.3383 C.3 1 <0> -0.0181 3 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.5107 4 C3 0.6171 -1.9434 -1.1370 C.3 1 <0> 0.0811 5 H1 -0.4294 -2.2430 -1.0818 H 1 <0> 0.1707 6 C4 1.2315 -2.5278 -2.3982 C.3 1 <0> -0.1422 7 C5 1.0962 -4.0576 -2.4201 C.3 1 <0> -0.5404 8 H2 1.3613 -4.4411 -3.4054 H 1 <0> 0.1747 9 S1 2.2539 -4.7069 -1.1650 S.o2 1 <0> 2.5047 10 O1 3.5991 -4.5241 -1.5850 O.2 1 <0> -0.8957 11 O2 1.8041 -5.9618 -0.6729 O.2 1 <0> -0.8922 12 C6 2.0269 -3.5802 0.1606 C.2 1 <0> -0.7063 13 C7 1.3317 -2.4135 0.1206 C.2 1 <0> -0.0916 14 C8 1.3152 -1.6792 1.3120 C.2 1 <0> -0.0530 15 C9 1.9529 -2.1428 2.4103 C.2 1 <0> -0.7342 16 S2 2.6320 -3.6831 1.8188 S.3 1 <0> 0.4502 17 S3 2.0784 -1.4167 4.0108 S.o2 1 <0> 2.7294 18 O3 3.2503 -1.9529 4.6093 O.2 1 <0> -0.9323 19 O4 1.8813 -0.0198 3.8397 O.2 1 <0> -0.9386 20 N2 0.7966 -1.9699 4.9014 N.pl3 1 <0> -1.2425 21 C10 -0.3376 -4.4611 -2.0706 C.3 1 <0> -0.1547 22 H3 -0.5902 1.8790 -1.3990 H 1 <0> 0.0836 23 H4 0.8664 1.9144 -2.4215 H 1 <0> 0.0841 24 H5 -0.7473 1.8826 -3.1720 H 1 <0> 0.1120 25 H6 -1.1320 -0.3865 -2.2491 H 1 <0> 0.1372 26 H7 0.3246 -0.3511 -3.2716 H 1 <0> 0.1380 27 H8 1.6496 -0.1943 -1.3342 H 1 <0> 0.4338 28 H9 0.7251 -2.1113 -3.2689 H 1 <0> 0.1303 29 H10 2.2877 -2.2615 -2.4382 H 1 <0> 0.1132 30 H11 0.7901 -0.7364 1.3541 H 1 <0> 0.1546 31 H12 0.1572 -2.5812 4.5032 H 1 <0> 0.4194 32 H13 0.6850 -1.6827 5.8211 H 1 <0> 0.4322 33 H14 -1.0243 -4.0299 -2.7990 H 1 <0> 0.0942 34 H15 -0.4240 -5.5475 -2.0887 H 1 <0> 0.0985 35 H16 -0.5861 -4.0934 -1.0750 H 1 <0> 0.0698 36 H17 0.3332 -0.0823 -0.3495 H 1 <0> 0.4317 @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 36 1 11 4 5 1 12 4 13 1 13 4 6 1 14 6 7 1 15 6 28 1 16 6 29 1 17 7 8 1 18 7 9 1 19 7 21 1 20 9 10 2 21 9 11 2 22 9 12 1 23 12 16 1 24 12 13 2 25 13 14 1 26 14 15 2 27 14 30 1 28 15 16 1 29 15 17 1 30 17 18 2 31 17 19 2 32 17 20 1 33 20 31 1 34 20 32 1 35 21 33 1 36 21 34 1 37 21 35 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 ZINC00005151 48 50 0 0 0 SMALL USER_CHARGES 6-[propyl-[2-(2-thienyl)ethyl]amino]tetralin-1-ol @ATOM 1 C1 1.1428 -1.0368 -0.9116 C.3 1 <0> -0.1555 2 C2 0.4598 -0.4713 0.3352 C.3 1 <0> -0.1481 3 C3 0.0753 0.9888 0.0881 C.3 1 <0> -0.0163 4 C4 0.3835 1.6088 2.4083 C.3 1 <0> -0.0128 5 C5 1.4766 2.6287 2.0831 C.3 1 <0> -0.0495 6 C6 2.4516 2.7031 3.2298 C.2 1 <0> -0.1912 7 C7 3.5791 1.9806 3.4397 C.2 1 <0> -0.1223 8 C8 4.3303 2.2251 4.5740 C.2 1 <0> -0.1693 9 C9 3.9116 3.1726 5.4482 C.2 1 <0> -0.1430 10 S1 2.4170 3.7600 4.6681 S.3 1 <0> 0.0571 11 C10 -1.7527 0.7509 1.6579 C.3 1 <0> 0.0273 12 H1 -1.4550 -0.2664 1.9120 H 1 <0> 0.1448 13 C11 -2.7377 0.7226 0.4831 C.3 1 <0> -0.1390 14 C12 -3.8380 -0.2878 0.8011 C.3 1 <0> -0.0720 15 C13 -4.4219 -0.0241 2.1642 C.ar 1 <0> -0.1102 16 C14 -3.7807 0.7436 3.1094 C.ar 1 <0> -0.0756 17 C15 -4.3702 0.9412 4.3516 C.ar 1 <0> -0.1201 18 C16 -5.5958 0.3795 4.6463 C.ar 1 <0> -0.0942 19 C17 -6.2457 -0.3877 3.6991 C.ar 1 <0> -0.1327 20 C18 -5.6605 -0.5899 2.4605 C.ar 1 <0> 0.1137 21 O1 -6.2982 -1.3450 1.5277 O.3 1 <0> -0.4943 22 C19 -2.4482 1.3982 2.8538 C.3 1 <0> -0.0938 23 H2 1.4167 -2.0771 -0.7356 H 1 <0> 0.0768 24 H3 0.4587 -0.9795 -1.7582 H 1 <0> 0.0673 25 H4 2.0396 -0.4568 -1.1293 H 1 <0> 0.0669 26 H5 1.1439 -0.5286 1.1818 H 1 <0> 0.0850 27 H6 -0.4370 -1.0513 0.5529 H 1 <0> 0.0858 28 H7 0.9708 1.5667 -0.1405 H 1 <0> 0.1320 29 H8 -0.6176 1.0450 -0.7514 H 1 <0> 0.1332 30 H9 -0.1420 1.9153 3.3128 H 1 <0> 0.1338 31 H10 0.8355 0.6293 2.5650 H 1 <0> 0.1372 32 H11 2.0021 2.3222 1.1787 H 1 <0> 0.1054 33 H12 1.0246 3.6081 1.9264 H 1 <0> 0.1002 34 H13 3.8874 1.2273 2.7299 H 1 <0> 0.1349 35 H14 5.2349 1.6663 4.7632 H 1 <0> 0.1420 36 H15 4.3643 3.4896 6.3760 H 1 <0> 0.1932 37 H16 -3.1754 1.7115 0.3472 H 1 <0> 0.0929 38 H17 -2.2160 0.4240 -0.4261 H 1 <0> 0.0948 39 H18 -4.6255 -0.2093 0.0515 H 1 <0> 0.1022 40 H19 -3.4194 -1.2939 0.7785 H 1 <0> 0.0850 41 H20 -3.8642 1.5402 5.0942 H 1 <0> 0.1288 42 H21 -6.0455 0.5391 5.6151 H 1 <0> 0.1355 43 H22 -7.2058 -0.8283 3.9238 H 1 <0> 0.1368 44 H23 -6.0789 -2.2860 1.5665 H 1 <0> 0.3955 45 H24 -1.8192 1.2898 3.7373 H 1 <0> 0.0997 46 H25 -2.6015 2.4580 2.6502 H 1 <0> 0.0976 47 N1 -0.5755 1.5630 1.2846 N.4 1 <0> -0.3927 48 H26 -0.8840 2.5186 1.0702 H 1 <0> 0.4273 @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 28 1 9 3 29 1 10 3 47 1 11 4 5 1 12 4 30 1 13 4 31 1 14 4 47 1 15 5 6 1 16 5 32 1 17 5 33 1 18 6 10 1 19 6 7 2 20 7 8 1 21 7 34 1 22 8 9 2 23 8 35 1 24 9 10 1 25 9 36 1 26 11 12 1 27 11 22 1 28 11 13 1 29 11 47 1 30 13 14 1 31 13 37 1 32 13 38 1 33 14 15 1 34 14 39 1 35 14 40 1 36 15 20 ar 37 15 16 ar 38 16 17 ar 39 16 22 1 40 17 18 ar 41 17 41 1 42 18 19 ar 43 18 42 1 44 19 20 ar 45 19 43 1 46 20 21 1 47 21 44 1 48 22 45 1 49 22 46 1 50 47 48 1 @MOLECULE ZINC03956788 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.2652 1.4388 -1.3966 C.3 1 <0> -0.1411 2 C2 -1.1858 -0.0652 -1.3455 C.2 1 <0> 0.4769 3 O1 -2.1889 -0.7277 -1.4673 O.2 1 <0> -0.5003 4 O2 0.0001 -0.6693 -1.1647 O.3 1 <0> -0.2884 5 C3 0.0123 -2.0188 -1.0207 C.ar 1 <0> 0.1561 6 C4 -0.0328 -2.5845 0.2444 C.ar 1 <0> -0.1276 7 C5 -0.0208 -3.9578 0.3895 C.ar 1 <0> -0.0661 8 C6 0.0368 -4.7796 -0.7242 C.ar 1 <0> -0.1194 9 C7 0.0823 -4.2342 -1.9890 C.ar 1 <0> -0.0724 10 C8 0.0648 -2.8466 -2.1502 C.ar 1 <0> -0.1487 11 C9 0.1071 -2.2561 -3.5016 C.2 1 <0> 0.5596 12 O3 0.0964 -1.0479 -3.6377 O.2 1 <0> -0.4421 13 N1 0.1575 -3.0559 -4.5852 N.am 1 <0> -0.6116 14 C10 0.1973 -2.4999 -5.8574 C.2 1 <0> 0.3094 15 N2 0.1990 -1.2281 -6.1942 N.2 1 <0> -0.5237 16 C11 0.2401 -0.8578 -7.4607 C.2 1 <0> 0.1921 17 C12 0.2800 -1.8440 -8.3901 C.2 1 <0> -0.2469 18 S1 0.2625 -3.2896 -7.3423 S.3 1 <0> 0.2721 19 N3 0.3298 -1.7486 -9.8667 N.pl3 1 <0> 0.0915 20 O4 0.3392 -0.6649 -10.4024 O.2 1 <0> -0.1358 21 O5 0.3611 -2.7545 -10.5367 O.3 1 <0> -0.1487 22 H1 -1.4257 1.8285 -0.3914 H 1 <0> 0.1084 23 H2 -0.3334 1.8385 -1.7968 H 1 <0> 0.0997 24 H3 -2.0940 1.7373 -2.0387 H 1 <0> 0.1070 25 H4 -0.0771 -1.9504 1.1175 H 1 <0> 0.1440 26 H5 -0.0561 -4.3936 1.3770 H 1 <0> 0.1436 27 H6 0.0466 -5.8524 -0.6007 H 1 <0> 0.1427 28 H7 0.1271 -4.8786 -2.8545 H 1 <0> 0.1342 29 H8 0.1661 -4.0198 -4.4766 H 1 <0> 0.4320 30 H9 0.2414 0.1844 -7.7439 H 1 <0> 0.2037 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 10 ar 9 5 6 ar 10 6 7 ar 11 6 25 1 12 7 8 ar 13 7 26 1 14 8 9 ar 15 8 27 1 16 9 10 ar 17 9 28 1 18 10 11 1 19 11 12 2 20 11 13 am 21 13 14 1 22 13 29 1 23 14 18 1 24 14 15 2 25 15 16 1 26 16 17 2 27 16 30 1 28 17 18 1 29 17 19 1 30 19 20 2 31 19 21 1 @MOLECULE ZINC03812930 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3785 0.0096 C.ar 1 <0> -0.1574 2 C2 1.1698 2.0885 0.0021 C.ar 1 <0> -0.0820 3 C3 2.3773 1.4179 -0.0134 C.ar 1 <0> -0.1443 4 C4 2.3990 0.0305 -0.0210 C.ar 1 <0> 0.1374 5 C5 1.2069 -0.6796 -0.0130 C.ar 1 <0> -0.2039 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0792 7 O1 3.5855 -0.6316 -0.0368 O.3 1 <0> -0.2440 8 C7 3.5579 -1.9887 -0.0437 C.ar 1 <0> 0.1554 9 C8 3.5504 -2.6917 1.1632 C.ar 1 <0> 0.1520 10 C9 3.5218 -4.0734 1.1572 C.ar 1 <0> -0.0238 11 C10 3.5006 -4.7636 -0.0598 C.ar 1 <0> -0.1375 12 C11 3.5083 -4.0522 -1.2637 C.ar 1 <0> 0.0218 13 C12 3.5314 -2.6747 -1.2504 C.ar 1 <0> -0.6969 14 S1 3.5343 -1.7814 -2.7691 S.o2 1 <0> 2.7000 15 O2 4.5808 -0.8246 -2.6755 O.2 1 <0> -0.9548 16 O3 3.4767 -2.7480 -3.8090 O.2 1 <0> -0.9591 17 N1 2.1171 -0.9275 -2.8376 N.pl3 1 <0> -1.2467 18 C13 3.4706 -6.2357 -0.0728 C.2 1 <0> 0.5214 19 O4 3.4643 -6.8567 0.9813 O.co2 1 <0> -0.6792 20 O5 3.4521 -6.8378 -1.1376 O.co2 1 <0> -0.6744 21 N2 3.5722 -1.9971 2.3782 N.pl3 1 <0> -0.6766 22 C14 2.3910 -1.5524 3.1323 C.3 1 <0> 0.1302 23 C15 2.9004 -0.8108 4.3861 C.3 1 <0> -0.1284 24 C16 4.3363 -0.3863 3.9794 C.3 1 <0> -0.1296 25 C17 4.7833 -1.5958 3.1168 C.3 1 <0> 0.1325 26 H1 -0.9597 1.9047 0.0260 H 1 <0> 0.1217 27 H2 1.1524 3.1684 0.0080 H 1 <0> 0.1275 28 H3 3.3038 1.9730 -0.0200 H 1 <0> 0.1311 29 H4 1.2210 -1.7595 -0.0189 H 1 <0> 0.1278 30 H5 -0.9261 -0.5563 0.0079 H 1 <0> 0.1253 31 H6 3.5163 -4.6189 2.0893 H 1 <0> 0.1443 32 H7 3.4919 -4.5827 -2.2043 H 1 <0> 0.1591 33 H8 2.0822 -0.0830 -3.3136 H 1 <0> 0.4184 34 H9 1.3219 -1.2718 -2.4017 H 1 <0> 0.4149 35 H10 1.7927 -0.8777 2.5200 H 1 <0> 0.0485 36 H11 1.7941 -2.4149 3.4287 H 1 <0> 0.0472 37 H12 2.2840 0.0639 4.5938 H 1 <0> 0.0731 38 H13 2.9250 -1.4797 5.2464 H 1 <0> 0.0716 39 H14 4.3208 0.5320 3.3924 H 1 <0> 0.0718 40 H15 4.9745 -0.2770 4.8563 H 1 <0> 0.0751 41 H16 5.1276 -2.4115 3.7525 H 1 <0> 0.0494 42 H17 5.5690 -1.2967 2.4231 H 1 <0> 0.0604 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 28 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 29 1 12 6 30 1 13 7 8 1 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 21 1 18 10 11 ar 19 10 31 1 20 11 12 ar 21 11 18 1 22 12 13 ar 23 12 32 1 24 13 14 1 25 14 15 2 26 14 16 2 27 14 17 1 28 17 33 1 29 17 34 1 30 18 19 2 31 18 20 1 32 21 25 1 33 21 22 1 34 22 23 1 35 22 35 1 36 22 36 1 37 23 24 1 38 23 37 1 39 23 38 1 40 24 25 1 41 24 39 1 42 24 40 1 43 25 41 1 44 25 42 1 @MOLECULE ZINC00388237 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1660 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5071 3 O1 0.0203 -0.6160 1.0489 O.2 1 <0> -0.5558 4 N1 0.0001 -0.6716 -1.1688 N.am 1 <0> -0.6941 5 C3 0.0199 -2.1365 -1.1769 C.3 1 <0> 0.0923 6 H1 0.6223 -2.4962 -0.3427 H 1 <0> 0.0950 7 C4 0.6239 -2.6311 -2.4927 C.3 1 <0> -0.0487 8 S1 2.3639 -2.1270 -2.5866 S.3 1 <0> -0.2607 9 C5 -1.3873 -2.6587 -1.0424 C.2 1 <0> 0.4984 10 O2 -2.3226 -2.0100 -1.4793 O.co2 1 <0> -0.6826 11 O3 -1.5905 -3.7299 -0.4967 O.co2 1 <0> -0.6850 12 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0861 13 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0759 14 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0861 15 H5 -0.0145 -0.1822 -2.0061 H 1 <0> 0.3951 16 H6 0.5577 -3.7182 -2.5370 H 1 <0> 0.0964 17 H7 0.0749 -2.1993 -3.3295 H 1 <0> 0.0859 18 H8 2.7799 -2.6123 -3.7700 H 1 <0> 0.0743 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 15 1 9 5 6 1 10 5 7 1 11 5 9 1 12 7 8 1 13 7 16 1 14 7 17 1 15 8 18 1 16 9 10 2 17 9 11 1 @MOLECULE ZINC00001283 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1277 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1262 3 C3 0.5814 -0.6603 -1.0115 C.2 1 <0> -0.0618 4 C4 0.6015 -2.1421 -1.0197 C.2 1 <0> -0.0619 5 C5 1.1808 -2.7984 -2.0333 C.2 1 <0> -0.1262 6 C6 1.2013 -4.3052 -2.0415 C.3 1 <0> -0.1277 7 C7 -0.0198 -2.8981 0.0943 C.ar 1 <0> -0.0472 8 C8 -1.3968 -2.8302 0.3023 C.ar 1 <0> -0.0912 9 C9 -1.9716 -3.5348 1.3388 C.ar 1 <0> -0.1439 10 C10 -1.1807 -4.3113 2.1750 C.ar 1 <0> 0.1050 11 C11 0.1908 -4.3811 1.9705 C.ar 1 <0> -0.1435 12 C12 0.7710 -3.6830 0.9325 C.ar 1 <0> -0.0893 13 O1 -1.7500 -5.0041 3.1958 O.3 1 <0> -0.5001 14 C13 1.2027 0.0957 -2.1255 C.ar 1 <0> -0.0472 15 C14 0.6711 0.0078 -3.4115 C.ar 1 <0> -0.0912 16 C15 1.2509 0.7124 -4.4453 C.ar 1 <0> -0.1439 17 C16 2.3629 1.5089 -4.2067 C.ar 1 <0> 0.1050 18 C17 2.8946 1.5985 -2.9272 C.ar 1 <0> -0.1434 19 C18 2.3162 0.9005 -1.8882 C.ar 1 <0> -0.0893 20 O2 2.9322 2.2016 -5.2275 O.3 1 <0> -0.5001 21 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0696 22 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0677 23 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0625 24 H4 -0.4505 -0.5547 0.8134 H 1 <0> 0.1199 25 H5 1.6334 -2.2477 -2.8447 H 1 <0> 0.1199 26 H6 1.7115 -4.6567 -2.9383 H 1 <0> 0.0625 27 H7 1.7284 -4.6663 -1.1585 H 1 <0> 0.0696 28 H8 0.1787 -4.6825 -2.0338 H 1 <0> 0.0677 29 H9 -2.0125 -2.2260 -0.3476 H 1 <0> 0.1275 30 H10 -3.0381 -3.4823 1.5007 H 1 <0> 0.1298 31 H11 0.8034 -4.9860 2.6227 H 1 <0> 0.1300 32 H12 1.8373 -3.7412 0.7712 H 1 <0> 0.1274 33 H13 -2.0301 -5.8981 2.9563 H 1 <0> 0.3916 34 H14 -0.1936 -0.6119 -3.5978 H 1 <0> 0.1275 35 H15 0.8398 0.6445 -5.4416 H 1 <0> 0.1298 36 H16 3.7596 2.2189 -2.7448 H 1 <0> 0.1300 37 H17 2.7276 0.9741 -0.8923 H 1 <0> 0.1274 38 H18 2.5683 3.0889 -5.3517 H 1 <0> 0.3916 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 24 1 7 3 4 1 8 3 14 1 9 4 5 2 10 4 7 1 11 5 6 1 12 5 25 1 13 6 26 1 14 6 27 1 15 6 28 1 16 7 12 ar 17 7 8 ar 18 8 9 ar 19 8 29 1 20 9 10 ar 21 9 30 1 22 10 11 ar 23 10 13 1 24 11 12 ar 25 11 31 1 26 12 32 1 27 13 33 1 28 14 19 ar 29 14 15 ar 30 15 16 ar 31 15 34 1 32 16 17 ar 33 16 35 1 34 17 18 ar 35 17 20 1 36 18 19 ar 37 18 36 1 38 19 37 1 39 20 38 1 @MOLECULE ZINC03830276 95 95 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> -0.1218 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1322 4 C4 0.7390 -2.0273 -1.2652 C.3 1 <0> 0.1170 5 N1 1.4247 -2.4998 -2.4705 N.pl3 1 <0> -0.7367 6 C5 1.5681 -3.8634 -2.6992 C.ar 1 <0> 0.2536 7 C6 1.0544 -4.7790 -1.7845 C.ar 1 <0> -0.2137 8 C7 1.1937 -6.1246 -2.0073 C.ar 1 <0> -0.0007 9 C8 1.8527 -6.5773 -3.1548 C.ar 1 <0> -0.1939 10 C9 2.3675 -5.6550 -4.0715 C.ar 1 <0> -0.0074 11 C10 2.2201 -4.3108 -3.8453 C.ar 1 <0> -0.2132 12 C11 2.0048 -8.0231 -3.3972 C.2 1 <0> 0.5143 13 O1 1.5573 -8.8233 -2.5997 O.2 1 <0> -0.5170 14 O2 2.6401 -8.4576 -4.5034 O.3 1 <0> -0.3428 15 C12 2.7510 -9.8720 -4.6744 C.3 1 <0> 0.0701 16 C13 3.4967 -10.1714 -5.9764 C.3 1 <0> 0.0638 17 O3 4.8406 -9.6962 -5.8757 O.3 1 <0> -0.3734 18 C14 5.6280 -9.9273 -7.0456 C.3 1 <0> 0.0645 19 C15 7.0402 -9.3808 -6.8261 C.3 1 <0> 0.0640 20 O4 7.6815 -10.1221 -5.7862 O.3 1 <0> -0.3719 21 C16 9.0131 -9.6896 -5.5004 C.3 1 <0> 0.0650 22 C17 9.5985 -10.5486 -4.3778 C.3 1 <0> 0.0641 23 O5 9.7280 -11.8983 -4.8290 O.3 1 <0> -0.3721 24 C18 10.2687 -12.7888 -3.8509 C.3 1 <0> 0.0646 25 C19 10.3617 -14.1978 -4.4400 C.3 1 <0> 0.0646 26 O6 11.3016 -14.2029 -5.5164 O.3 1 <0> -0.3720 27 C20 11.4645 -15.4785 -6.1397 C.3 1 <0> 0.0645 28 C21 12.4880 -15.3661 -7.2714 C.3 1 <0> 0.0647 29 O7 13.7690 -15.0459 -6.7251 O.3 1 <0> -0.3719 30 C22 14.8025 -14.9174 -7.7036 C.3 1 <0> 0.0646 31 C23 16.1224 -14.5754 -7.0094 C.3 1 <0> 0.0645 32 O8 16.5212 -15.6683 -6.1795 O.3 1 <0> -0.3721 33 C24 17.7491 -15.4503 -5.4818 C.3 1 <0> 0.0645 34 C25 18.0762 -16.6781 -4.6294 C.3 1 <0> 0.0645 35 O9 18.3196 -17.7988 -5.4820 O.3 1 <0> -0.3723 36 C26 18.6360 -19.0037 -4.7820 C.3 1 <0> 0.0642 37 C27 18.8757 -20.1305 -5.7889 C.3 1 <0> 0.0643 38 O10 20.0340 -19.8323 -6.5707 O.3 1 <0> -0.3724 39 C28 20.3480 -20.8270 -7.5474 C.3 1 <0> 0.0631 40 C29 21.5989 -20.4054 -8.3210 C.3 1 <0> 0.0625 41 O11 22.7200 -20.3781 -7.4353 O.3 1 <0> -0.3849 42 C30 23.9459 -19.9942 -8.0612 C.3 1 <0> 0.0307 43 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0548 44 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0548 45 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0573 46 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0655 47 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0655 48 H6 0.1910 -0.1364 -2.1398 H 1 <0> 0.0697 49 H7 1.7408 -0.1202 -1.2645 H 1 <0> 0.0697 50 H8 1.2661 -2.3884 -0.3821 H 1 <0> 0.0649 51 H9 -0.2836 -2.4046 -1.2575 H 1 <0> 0.0649 52 H10 1.7786 -1.8611 -3.1090 H 1 <0> 0.4030 53 H11 0.5459 -4.4287 -0.8984 H 1 <0> 0.1300 54 H12 0.7953 -6.8342 -1.2972 H 1 <0> 0.1358 55 H13 2.8769 -6.0013 -4.9586 H 1 <0> 0.1371 56 H14 2.6138 -3.5980 -4.5548 H 1 <0> 0.1283 57 H15 3.3007 -10.2975 -3.8348 H 1 <0> 0.0778 58 H16 1.7547 -10.3122 -4.7169 H 1 <0> 0.0837 59 H17 3.5039 -11.2472 -6.1519 H 1 <0> 0.0734 60 H18 2.9957 -9.6714 -6.8053 H 1 <0> 0.0613 61 H19 5.6795 -10.9980 -7.2432 H 1 <0> 0.0593 62 H20 5.1712 -9.4223 -7.8967 H 1 <0> 0.0655 63 H21 7.6142 -9.4767 -7.7477 H 1 <0> 0.0647 64 H22 6.9830 -8.3303 -6.5412 H 1 <0> 0.0578 65 H23 9.6281 -9.7918 -6.3946 H 1 <0> 0.0576 66 H24 8.9969 -8.6454 -5.1881 H 1 <0> 0.0641 67 H25 10.5792 -10.1631 -4.0990 H 1 <0> 0.0641 68 H26 8.9361 -10.5167 -3.5128 H 1 <0> 0.0578 69 H27 11.2632 -12.4498 -3.5611 H 1 <0> 0.0575 70 H28 9.6202 -12.8034 -2.9749 H 1 <0> 0.0642 71 H29 10.6899 -14.8935 -3.6677 H 1 <0> 0.0640 72 H30 9.3829 -14.5020 -4.8108 H 1 <0> 0.0576 73 H31 11.8156 -16.2008 -5.4027 H 1 <0> 0.0575 74 H32 10.5086 -15.8092 -6.5458 H 1 <0> 0.0639 75 H33 12.5469 -16.3156 -7.8035 H 1 <0> 0.0638 76 H34 12.1810 -14.5809 -7.9622 H 1 <0> 0.0574 77 H35 14.9095 -15.8575 -8.2447 H 1 <0> 0.0574 78 H36 14.5435 -14.1228 -8.4034 H 1 <0> 0.0639 79 H37 16.8905 -14.3902 -7.7602 H 1 <0> 0.0639 80 H38 15.9904 -13.6835 -6.3969 H 1 <0> 0.0576 81 H39 18.5510 -15.2832 -6.2010 H 1 <0> 0.0575 82 H40 17.6508 -14.5765 -4.8376 H 1 <0> 0.0642 83 H41 18.9642 -16.4780 -4.0298 H 1 <0> 0.0642 84 H42 17.2355 -16.8980 -3.9714 H 1 <0> 0.0577 85 H43 19.5356 -18.8519 -4.1856 H 1 <0> 0.0578 86 H44 17.8069 -19.2719 -4.1271 H 1 <0> 0.0645 87 H45 19.0293 -21.0683 -5.2549 H 1 <0> 0.0644 88 H46 18.0093 -20.2230 -6.4437 H 1 <0> 0.0580 89 H47 20.5322 -21.7792 -7.0500 H 1 <0> 0.0571 90 H48 19.5121 -20.9340 -8.2388 H 1 <0> 0.0649 91 H49 21.7872 -21.1184 -9.1236 H 1 <0> 0.0642 92 H50 21.4465 -19.4128 -8.7449 H 1 <0> 0.0589 93 H51 24.1830 -20.6987 -8.8585 H 1 <0> 0.0404 94 H52 23.8423 -18.9931 -8.4798 H 1 <0> 0.0418 95 H53 24.7476 -19.9980 -7.3227 H 1 <0> 0.0864 @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 6 11 ar 17 6 7 ar 18 7 8 ar 19 7 53 1 20 8 9 ar 21 8 54 1 22 9 10 ar 23 9 12 1 24 10 11 ar 25 10 55 1 26 11 56 1 27 12 13 2 28 12 14 1 29 14 15 1 30 15 16 1 31 15 57 1 32 15 58 1 33 16 17 1 34 16 59 1 35 16 60 1 36 17 18 1 37 18 19 1 38 18 61 1 39 18 62 1 40 19 20 1 41 19 63 1 42 19 64 1 43 20 21 1 44 21 22 1 45 21 65 1 46 21 66 1 47 22 23 1 48 22 67 1 49 22 68 1 50 23 24 1 51 24 25 1 52 24 69 1 53 24 70 1 54 25 26 1 55 25 71 1 56 25 72 1 57 26 27 1 58 27 28 1 59 27 73 1 60 27 74 1 61 28 29 1 62 28 75 1 63 28 76 1 64 29 30 1 65 30 31 1 66 30 77 1 67 30 78 1 68 31 32 1 69 31 79 1 70 31 80 1 71 32 33 1 72 33 34 1 73 33 81 1 74 33 82 1 75 34 35 1 76 34 83 1 77 34 84 1 78 35 36 1 79 36 37 1 80 36 85 1 81 36 86 1 82 37 38 1 83 37 87 1 84 37 88 1 85 38 39 1 86 39 40 1 87 39 89 1 88 39 90 1 89 40 41 1 90 40 91 1 91 40 92 1 92 41 42 1 93 42 93 1 94 42 94 1 95 42 95 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 ZINC00388131 27 27 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> -0.0145 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.0780 4 C4 2.1559 0.0107 1.2308 C.ar 1 <0> -0.1167 5 C5 3.1557 -0.7179 0.6134 C.ar 1 <0> -0.1262 6 C6 4.4526 -0.2421 0.6026 C.ar 1 <0> -0.1379 7 C7 4.7513 0.9680 1.2116 C.ar 1 <0> 0.1116 8 C8 3.7463 1.6974 1.8301 C.ar 1 <0> -0.1363 9 C9 2.4500 1.2198 1.8336 C.ar 1 <0> -0.0867 10 O1 6.0264 1.4380 1.2027 O.3 1 <0> -0.4974 11 C10 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4987 12 O2 -1.8097 -1.2271 -0.9017 O.co2 1 <0> -0.6719 13 O3 -2.1576 -0.2463 0.9358 O.co2 1 <0> -0.6299 14 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.6117 15 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0689 16 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0723 17 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.1041 18 H4 0.2319 -0.1594 2.1383 H 1 <0> 0.1197 19 H5 0.7568 -1.6008 1.2356 H 1 <0> 0.0906 20 H6 2.9226 -1.6599 0.1394 H 1 <0> 0.1272 21 H7 5.2333 -0.8120 0.1208 H 1 <0> 0.1339 22 H8 3.9763 2.6398 2.3049 H 1 <0> 0.1348 23 H9 1.6664 1.7894 2.3111 H 1 <0> 0.1355 24 H10 6.2347 1.9958 0.4408 H 1 <0> 0.3947 25 H11 1.6363 -0.1286 -1.2138 H 1 <0> 0.4097 26 H12 0.7033 -1.4867 -1.2121 H 1 <0> 0.4299 27 H13 0.2017 -0.1436 -2.0240 H 1 <0> 0.4315 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 11 1 7 2 14 1 8 3 4 1 9 3 18 1 10 3 19 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 20 1 15 6 7 ar 16 6 21 1 17 7 8 ar 18 7 10 1 19 8 9 ar 20 8 22 1 21 9 23 1 22 10 24 1 23 11 12 2 24 11 13 1 25 14 25 1 26 14 26 1 27 14 27 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 ZINC31771386 40 44 0 0 0 SMALL USER_CHARGES hydroxy-(1-hydroxy-1-methyl-ethyl)-methyl-BLAHdione @ATOM 1 C1 -1.1123 0.3017 2.0823 C.3 1 <0> -0.1304 2 C2 -0.6245 1.5329 1.3161 C.3 1 <0> -0.0702 3 C3 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0792 4 H1 -0.0257 -0.0130 -0.0407 H 1 <0> 0.1237 5 C4 -0.7657 1.5498 -1.2285 C.3 1 <0> 0.0947 6 H2 -0.1746 1.3750 -2.1396 H 1 <0> 0.1588 7 C5 -1.1398 3.0081 -1.0599 C.3 1 <0> -0.1052 8 H3 -0.3330 3.6818 -0.7355 H 1 <0> 0.1366 9 C6 -2.3313 2.7768 -0.0860 C.3 1 <0> -0.1733 10 H4 -3.0884 3.5735 -0.0402 H 1 <0> 0.1414 11 C7 -1.7171 2.5718 1.3011 C.3 1 <0> 0.1762 12 C8 -1.1004 3.9006 1.7675 C.3 1 <0> -0.1770 13 C9 0.2365 3.5966 2.4236 C.3 1 <0> 0.0107 14 H5 0.5954 4.6363 2.4398 H 1 <0> 0.1746 15 C10 0.5799 2.1411 2.0716 C.3 1 <0> -0.0491 16 O1 0.4911 2.6079 3.3984 O.3 1 <0> -0.2429 17 C11 1.7824 1.7097 1.2768 C.2 1 <0> 0.5269 18 O2 2.9018 1.5400 1.6987 O.2 1 <0> -0.4029 19 O3 1.3683 1.5478 -0.0027 O.3 1 <0> -0.3108 20 O4 -2.7402 2.1785 2.2179 O.3 1 <0> -0.5654 21 C12 -2.9158 1.4653 -0.5731 C.2 1 <0> 0.4929 22 O5 -4.0389 1.0767 -0.3550 O.2 1 <0> -0.4486 23 O6 -2.0378 0.8197 -1.2568 O.3 1 <0> -0.3026 24 C13 -1.6017 3.6294 -2.3796 C.3 1 <0> 0.1429 25 C14 -0.4167 3.7198 -3.3431 C.3 1 <0> -0.1852 26 C15 -2.6965 2.7577 -2.9981 C.3 1 <0> -0.2026 27 O7 -2.1175 4.9394 -2.1346 O.3 1 <0> -0.5850 28 H6 -0.3186 -0.4597 2.0962 H 1 <0> 0.0615 29 H7 -2.0050 -0.1082 1.5873 H 1 <0> 0.0733 30 H8 -1.3640 0.5879 3.1141 H 1 <0> 0.0873 31 H9 -0.9553 4.5618 0.9004 H 1 <0> 0.1160 32 H10 -1.7751 4.3848 2.4889 H 1 <0> 0.1024 33 H11 -3.6307 2.8101 2.3523 H 1 <0> 0.4175 34 H12 -0.7488 4.1665 -4.2919 H 1 <0> 0.0692 35 H13 -0.0197 2.7114 -3.5317 H 1 <0> 0.0689 36 H14 0.3704 4.3465 -2.8984 H 1 <0> 0.0706 37 H15 -3.0286 3.2044 -3.9469 H 1 <0> 0.0693 38 H16 -3.5485 2.6927 -2.3054 H 1 <0> 0.0628 39 H17 -2.2995 1.7493 -3.1867 H 1 <0> 0.0781 40 H18 -2.4995 5.5451 -2.9696 H 1 <0> 0.4156 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 11 1 6 2 15 1 7 2 3 1 8 3 4 1 9 3 19 1 10 3 5 1 11 5 6 1 12 5 23 1 13 5 7 1 14 7 8 1 15 7 9 1 16 7 24 1 17 9 10 1 18 9 11 1 19 9 21 1 20 11 12 1 21 11 20 1 22 12 13 1 23 12 31 1 24 12 32 1 25 13 14 1 26 13 16 1 27 13 15 1 28 15 16 1 29 15 17 1 30 17 18 2 31 17 19 1 32 20 33 1 33 21 22 2 34 21 23 1 35 24 25 1 36 24 26 1 37 24 27 1 38 25 34 1 39 25 35 1 40 25 36 1 41 26 37 1 42 26 38 1 43 26 39 1 44 27 40 1 @MOLECULE ZINC00388085 26 26 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> -0.0236 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1425 4 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1432 5 C5 0.7074 -0.4901 -1.2379 C.ar 1 <0> -0.0780 6 C6 1.2166 0.4197 -2.1444 C.ar 1 <0> -0.1333 7 C7 1.8661 -0.0276 -3.2851 C.ar 1 <0> 0.0989 8 C8 2.0046 -1.3884 -3.5159 C.ar 1 <0> -0.1352 9 C9 1.4956 -2.2978 -2.6097 C.ar 1 <0> -0.1268 10 C10 0.8505 -1.8504 -1.4660 C.ar 1 <0> 0.1004 11 O1 0.3543 -2.7458 -0.5709 O.3 1 <0> -0.4910 12 O2 2.3668 0.8679 -4.1776 O.3 1 <0> -0.4987 13 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0586 14 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0587 15 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0612 16 H4 0.2319 -0.1594 2.1383 H 1 <0> 0.0565 17 H5 0.7568 -1.6008 1.2356 H 1 <0> 0.0750 18 H6 1.7647 -0.1336 1.2338 H 1 <0> 0.0516 19 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0552 20 H8 -1.4185 -1.6235 0.0069 H 1 <0> 0.0594 21 H9 -1.9435 -0.1821 0.9097 H 1 <0> 0.0625 22 H10 1.1084 1.4791 -1.9649 H 1 <0> 0.1376 23 H11 2.5101 -1.7367 -4.4045 H 1 <0> 0.1324 24 H12 1.6028 -3.3573 -2.7898 H 1 <0> 0.1334 25 H13 -0.5583 -3.0129 -0.7464 H 1 <0> 0.3867 26 H14 3.2801 1.1315 -4.0000 H 1 <0> 0.3917 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 16 1 9 3 17 1 10 3 18 1 11 4 19 1 12 4 20 1 13 4 21 1 14 5 10 ar 15 5 6 ar 16 6 7 ar 17 6 22 1 18 7 8 ar 19 7 12 1 20 8 9 ar 21 8 23 1 22 9 10 ar 23 9 24 1 24 10 11 1 25 11 25 1 26 12 26 1 @MOLECULE ZINC14879972 82 85 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7946 -0.6657 -0.8172 C.3 1 <0> -0.1812 2 C2 -0.8130 -2.1860 -0.9883 C.3 1 <0> 0.0555 3 C3 -0.2192 -2.8466 0.2575 C.3 1 <0> -0.1803 4 C4 -2.2550 -2.6604 -1.1789 C.3 1 <0> -0.1770 5 N1 -0.0161 -2.5560 -2.1656 N.4 1 <0> -0.4901 6 C5 1.3684 -2.1005 -1.9826 C.3 1 <0> -0.0366 7 C6 2.1859 -2.4800 -3.1904 C.2 1 <0> 0.4980 8 O1 1.6662 -3.0717 -4.1129 O.2 1 <0> -0.5094 9 N2 3.4945 -2.1620 -3.2455 N.am 1 <0> -0.6316 10 C7 4.2805 -2.6121 -4.3146 C.ar 1 <0> 0.0882 11 C8 3.8611 -3.6911 -5.0768 C.ar 1 <0> -0.0963 12 C9 4.6320 -4.1388 -6.1436 C.ar 1 <0> 0.1747 13 C10 5.8282 -3.5114 -6.4492 C.ar 1 <0> -0.0306 14 C11 6.2637 -2.4315 -5.6781 C.ar 1 <0> -0.1545 15 C12 5.4805 -1.9717 -4.6148 C.ar 1 <0> 0.1421 16 O2 5.8906 -0.9090 -3.8748 O.3 1 <0> -0.4716 17 C13 7.5601 -1.7920 -5.9811 C.2 1 <0> 0.4321 18 O3 7.8517 -0.7179 -5.4867 O.2 1 <0> -0.4114 19 C14 8.4649 -2.4548 -6.8626 C.2 1 <0> -0.2374 20 C15 9.5553 -1.8003 -7.2721 C.2 1 <0> 0.1733 21 C16 10.5960 -2.3859 -8.1880 C.3 1 <0> 0.0978 22 C17 10.4286 -3.9052 -8.2325 C.3 1 <0> -0.0825 23 H1 10.6778 -4.3020 -7.2483 H 1 <0> 0.1061 24 C18 8.9687 -4.2419 -8.5234 C.3 1 <0> -0.1123 25 C19 8.1404 -3.8597 -7.2939 C.3 1 <0> -0.0245 26 H2 8.3773 -4.5445 -6.4796 H 1 <0> 0.0915 27 C20 6.6533 -3.9858 -7.6166 C.3 1 <0> -0.0781 28 C21 11.3574 -4.5425 -9.2472 C.3 1 <0> 0.0372 29 H3 11.0861 -5.5916 -9.3648 H 1 <0> 0.1472 30 C22 11.2850 -3.8686 -10.5845 C.2 1 <0> 0.3027 31 C23 10.8102 -2.5897 -10.7352 C.2 1 <0> -0.4763 32 C24 10.3388 -1.8439 -9.5814 C.2 1 <0> 0.3803 33 O4 9.7277 -0.8069 -9.7379 O.2 1 <0> -0.4776 34 C25 10.7920 -1.9679 -12.0689 C.2 1 <0> 0.5854 35 O5 11.0963 -2.6213 -13.0487 O.2 1 <0> -0.5475 36 N3 10.4382 -0.6745 -12.2047 N.am 1 <0> -0.8689 37 O6 11.6988 -4.5382 -11.6705 O.3 1 <0> -0.5573 38 N4 12.7366 -4.4605 -8.7482 N.4 1 <0> -0.3723 39 C26 12.8369 -5.1718 -7.4668 C.3 1 <0> -0.0490 40 C27 13.6473 -5.0762 -9.7226 C.3 1 <0> -0.0519 41 O7 11.9078 -2.0300 -7.7469 O.3 1 <0> -0.5535 42 O8 9.7343 -0.5366 -6.8382 O.3 1 <0> -0.4445 43 N5 4.1985 -5.2263 -6.9102 N.pl3 1 <0> -0.6828 44 C28 3.3569 -5.0029 -8.0884 C.3 1 <0> 0.1131 45 C29 4.5862 -6.5883 -6.5346 C.3 1 <0> 0.1142 46 H4 0.2327 -0.3277 -0.6814 H 1 <0> 0.0817 47 H5 -1.2176 -0.1951 -1.7047 H 1 <0> 0.0852 48 H6 -1.3859 -0.3912 0.0564 H 1 <0> 0.1099 49 H7 -0.8105 -2.5721 1.1311 H 1 <0> 0.1098 50 H8 -0.2323 -3.9297 0.1356 H 1 <0> 0.0846 51 H9 0.8081 -2.5086 0.3933 H 1 <0> 0.0812 52 H10 -2.6780 -2.1898 -2.0664 H 1 <0> 0.0846 53 H11 -2.2681 -3.7435 -1.3008 H 1 <0> 0.0842 54 H12 -2.8463 -2.3859 -0.3053 H 1 <0> 0.1096 55 H13 -0.0282 -3.5586 -2.2784 H 1 <0> 0.4337 56 H14 1.3815 -1.0174 -1.8607 H 1 <0> 0.1666 57 H15 1.7914 -2.5711 -1.0951 H 1 <0> 0.1666 58 H16 3.8921 -1.6214 -2.5451 H 1 <0> 0.4221 59 H17 2.9310 -4.1867 -4.8407 H 1 <0> 0.1607 60 H18 6.4375 -1.1473 -3.1138 H 1 <0> 0.3912 61 H19 8.6253 -3.6755 -9.3891 H 1 <0> 0.0924 62 H20 8.8686 -5.3098 -8.7177 H 1 <0> 0.0985 63 H21 6.4163 -5.0288 -7.8267 H 1 <0> 0.0974 64 H22 6.4211 -3.3807 -8.4930 H 1 <0> 0.0907 65 H23 10.2614 -0.1349 -11.4182 H 1 <0> 0.4001 66 H24 10.3605 -0.2832 -13.0888 H 1 <0> 0.3877 67 H25 12.4376 -6.1799 -7.5787 H 1 <0> 0.1178 68 H26 13.8821 -5.2267 -7.1626 H 1 <0> 0.1219 69 H27 12.2653 -4.6367 -6.7085 H 1 <0> 0.1191 70 H28 13.3740 -6.1217 -9.8651 H 1 <0> 0.1186 71 H29 13.5729 -4.5484 -10.6734 H 1 <0> 0.1411 72 H30 14.6707 -5.0153 -9.3524 H 1 <0> 0.1146 73 H31 12.0685 -1.0768 -7.7200 H 1 <0> 0.4054 74 H32 10.5785 -0.3906 -6.3898 H 1 <0> 0.3923 75 H33 3.9889 -4.8698 -8.9664 H 1 <0> 0.0417 76 H34 2.7046 -5.8634 -8.2374 H 1 <0> 0.0625 77 H35 2.7510 -4.1094 -7.9379 H 1 <0> 0.0547 78 H36 3.8417 -7.0038 -5.8556 H 1 <0> 0.0350 79 H37 4.6484 -7.2081 -7.4290 H 1 <0> 0.0648 80 H38 5.5571 -6.5662 -6.0397 H 1 <0> 0.0556 81 H39 -0.4077 -2.1203 -2.9872 H 1 <0> 0.4349 82 H40 12.9896 -3.4926 -8.6163 H 1 <0> 0.4293 @BOND 1 1 2 1 2 1 46 1 3 1 47 1 4 1 48 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 49 1 9 3 50 1 10 3 51 1 11 4 52 1 12 4 53 1 13 4 54 1 14 5 6 1 15 5 55 1 16 5 81 1 17 6 7 1 18 6 56 1 19 6 57 1 20 7 8 2 21 7 9 am 22 9 10 1 23 9 58 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 59 1 28 12 13 ar 29 12 43 1 30 13 27 1 31 13 14 ar 32 14 15 ar 33 14 17 1 34 15 16 1 35 16 60 1 36 17 18 2 37 17 19 1 38 19 25 1 39 19 20 2 40 20 21 1 41 20 42 1 42 21 32 1 43 21 22 1 44 21 41 1 45 22 23 1 46 22 24 1 47 22 28 1 48 24 25 1 49 24 61 1 50 24 62 1 51 25 26 1 52 25 27 1 53 27 63 1 54 27 64 1 55 28 29 1 56 28 30 1 57 28 38 1 58 30 31 2 59 30 37 1 60 31 32 1 61 31 34 1 62 32 33 2 63 34 35 2 64 34 36 am 65 36 65 1 66 36 66 1 67 38 39 1 68 38 40 1 69 38 82 1 70 39 67 1 71 39 68 1 72 39 69 1 73 40 70 1 74 40 71 1 75 40 72 1 76 41 73 1 77 42 74 1 78 43 44 1 79 43 45 1 80 44 75 1 81 44 76 1 82 44 77 1 83 45 78 1 84 45 79 1 85 45 80 1 @MOLECULE ZINC03929508 51 51 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> -0.1222 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.0857 4 C4 0.8493 -2.0210 -1.2049 C.3 1 <0> -0.1497 5 C5 1.6735 -2.5029 -2.4004 C.3 1 <0> -0.1692 6 O1 -0.0359 -0.1233 -2.4115 O.3 1 <0> -0.3300 7 C6 0.7591 0.1000 -3.5777 C.3 1 <0> 0.0980 8 H1 1.6460 -0.5323 -3.5369 H 1 <0> 0.1073 9 C7 1.1771 1.5408 -3.6266 C.2 1 <0> -0.0678 10 C8 1.1660 2.2692 -4.7231 C.2 1 <0> -0.1450 11 C9 0.7250 1.7548 -6.0624 C.3 1 <0> -0.0925 12 C10 0.7119 0.2247 -6.0606 C.3 1 <0> 0.0229 13 H2 1.7348 -0.1501 -6.0243 H 1 <0> 0.1580 14 C11 -0.0574 -0.2513 -4.8231 C.3 1 <0> 0.1266 15 H3 -1.0261 0.2463 -4.7782 H 1 <0> 0.1328 16 N1 -0.2479 -1.7021 -4.8936 N.am 1 <0> -0.7551 17 C12 -1.2641 -2.2817 -4.2244 C.2 1 <0> 0.5147 18 O2 -2.0208 -1.6022 -3.5637 O.2 1 <0> -0.4878 19 C13 -1.4600 -3.7742 -4.2969 C.3 1 <0> -0.1755 20 N2 0.0500 -0.2646 -7.2773 N.4 1 <0> -0.6302 21 C14 1.6106 3.6668 -4.6304 C.2 1 <0> 0.4950 22 O3 1.9746 4.1191 -3.5627 O.2 1 <0> -0.4879 23 O4 1.6147 4.4471 -5.7296 O.3 1 <0> -0.3516 24 C15 2.0593 5.7953 -5.5664 C.3 1 <0> 0.0602 25 C16 1.9942 6.5202 -6.9122 C.3 1 <0> -0.1533 26 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0518 27 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0584 28 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0603 29 H7 0.5293 -0.3651 0.8851 H 1 <0> 0.0805 30 H8 -1.0205 -0.3814 0.0098 H 1 <0> 0.0757 31 H9 1.7103 -0.0491 -1.3098 H 1 <0> 0.0644 32 H10 1.3468 -2.3116 -0.2797 H 1 <0> 0.0787 33 H11 -0.1422 -2.4724 -1.2416 H 1 <0> 0.0743 34 H12 1.7669 -3.5883 -2.3635 H 1 <0> 0.0624 35 H13 1.1760 -2.2123 -3.3257 H 1 <0> 0.0583 36 H14 2.6650 -2.0515 -2.3638 H 1 <0> 0.0543 37 H15 1.5062 2.0066 -2.7095 H 1 <0> 0.1485 38 H16 -0.2772 2.1244 -6.2793 H 1 <0> 0.1118 39 H17 1.4127 2.1094 -6.8301 H 1 <0> 0.1204 40 H18 0.3573 -2.2457 -5.4220 H 1 <0> 0.3997 41 H19 -0.6897 -4.2113 -4.9323 H 1 <0> 0.0773 42 H20 -1.3894 -4.1990 -3.2956 H 1 <0> 0.1038 43 H21 -2.4427 -3.9917 -4.7154 H 1 <0> 0.1026 44 H22 0.5511 0.0653 -8.0887 H 1 <0> 0.4440 45 H23 0.0428 -1.2735 -7.2737 H 1 <0> 0.4357 46 H24 1.4175 6.3051 -4.8478 H 1 <0> 0.0733 47 H25 3.0865 5.7976 -5.2018 H 1 <0> 0.0730 48 H26 2.6360 6.0105 -7.6308 H 1 <0> 0.0671 49 H27 0.9670 6.5180 -7.2768 H 1 <0> 0.0677 50 H28 2.3333 7.5486 -6.7877 H 1 <0> 0.0864 51 H29 -0.8985 0.0785 -7.3054 H 1 <0> 0.4394 @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 6 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 34 1 15 5 35 1 16 5 36 1 17 6 7 1 18 7 8 1 19 7 14 1 20 7 9 1 21 9 10 2 22 9 37 1 23 10 11 1 24 10 21 1 25 11 12 1 26 11 38 1 27 11 39 1 28 12 13 1 29 12 14 1 30 12 20 1 31 14 15 1 32 14 16 1 33 16 17 am 34 16 40 1 35 17 18 2 36 17 19 1 37 19 41 1 38 19 42 1 39 19 43 1 40 20 44 1 41 20 45 1 42 20 51 1 43 21 22 2 44 21 23 1 45 23 24 1 46 24 25 1 47 24 46 1 48 24 47 1 49 25 48 1 50 25 49 1 51 25 50 1 @MOLECULE ZINC03872735 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3796 0.0096 C.ar 1 <0> -0.0533 2 C2 1.1675 2.0954 0.0022 C.ar 1 <0> -0.1040 3 C3 2.3785 1.4334 -0.0130 C.ar 1 <0> 0.0114 4 C4 2.4065 0.0344 -0.0208 C.ar 1 <0> -0.0729 5 C5 1.2044 -0.6817 -0.0131 C.ar 1 <0> 0.0232 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1093 7 Cl1 1.2252 -2.4176 -0.0233 Cl 1 <0> -0.0389 8 C7 3.6930 -0.6797 -0.0374 C.2 1 <0> 0.1785 9 N1 3.7150 -1.9845 -0.0446 N.2 1 <0> -0.2929 10 N2 4.8427 -2.6105 -0.0592 N.pl3 1 <0> -0.4764 11 C8 4.8649 -3.9280 -0.0665 C.cat 1 <0> 0.7594 12 N3 3.6886 -4.6338 -0.0586 N.pl3 1 <0> -0.7845 13 N4 6.0642 -4.5937 -0.0820 N.pl3 1 <0> -0.8001 14 Cl2 3.8628 2.3338 -0.0229 Cl 1 <0> -0.0342 15 H1 -0.9608 1.9037 0.0260 H 1 <0> 0.1570 16 H2 1.1441 3.1752 0.0078 H 1 <0> 0.1561 17 H3 -0.9267 -0.5552 0.0079 H 1 <0> 0.1537 18 H4 4.6191 -0.1240 -0.0436 H 1 <0> 0.1489 19 H5 2.8406 -4.1630 -0.0477 H 1 <0> 0.4391 20 H6 3.7050 -5.6036 -0.0640 H 1 <0> 0.4392 21 H7 6.8959 -4.0946 -0.0876 H 1 <0> 0.4408 22 H8 6.0805 -5.5636 -0.0874 H 1 <0> 0.4457 23 H9 5.6745 -2.1114 -0.0648 H 1 <0> 0.4134 @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 8 1 10 5 6 ar 11 5 7 1 12 6 17 1 13 8 9 2 14 8 18 1 15 9 10 1 16 10 11 2 17 10 23 1 18 11 12 1 19 11 13 1 20 12 19 1 21 12 20 1 22 13 21 1 23 13 22 1 @MOLECULE ZINC00057255 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3752 0.0096 C.ar 1 <0> -0.1124 2 C2 1.1683 2.0900 0.0021 C.ar 1 <0> -0.0872 3 C3 2.3827 1.4248 -0.0135 C.ar 1 <0> -0.0799 4 C4 2.4125 0.0494 -0.0211 C.ar 1 <0> -0.0709 5 C5 1.2226 -0.6819 -0.0132 C.ar 1 <0> -0.1485 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0451 7 C7 1.5619 -2.1178 -0.0242 C.2 1 <0> 0.5701 8 O1 0.7510 -3.0233 -0.0214 O.2 1 <0> -0.5012 9 N1 2.8961 -2.2814 -0.0383 N.am 1 <0> -0.7354 10 C8 3.5334 -0.9597 -0.0376 C.3 1 <0> 0.4314 11 C9 4.3923 -0.7996 1.1903 C.ar 1 <0> -0.1506 12 C10 5.4128 0.1332 1.2029 C.ar 1 <0> -0.0205 13 C11 6.2011 0.2801 2.3284 C.ar 1 <0> -0.1261 14 C12 5.9687 -0.5063 3.4430 C.ar 1 <0> 0.0632 15 C13 4.9474 -1.4391 3.4299 C.ar 1 <0> -0.6746 16 C14 4.1561 -1.5815 2.3053 C.ar 1 <0> 0.0154 17 S1 4.6507 -2.4410 4.8487 S.o2 1 <0> 2.6964 18 O2 4.6097 -1.5625 5.9648 O.2 1 <0> -0.9417 19 O3 3.5710 -3.3036 4.5181 O.2 1 <0> -0.9518 20 N2 5.9812 -3.4053 5.0540 N.pl3 1 <0> -1.2423 21 Cl1 6.9590 -0.3227 4.8570 Cl 1 <0> -0.0262 22 O4 4.3247 -0.7954 -1.2161 O.3 1 <0> -0.5339 23 H1 -0.9606 1.8997 0.0259 H 1 <0> 0.1399 24 H2 1.1458 3.1698 0.0081 H 1 <0> 0.1395 25 H3 3.3058 1.9854 -0.0200 H 1 <0> 0.1335 26 H4 -0.9249 -0.5581 0.0082 H 1 <0> 0.1396 27 H5 3.3608 -3.1327 -0.0474 H 1 <0> 0.4257 28 H6 5.5941 0.7469 0.3329 H 1 <0> 0.1533 29 H7 6.9986 1.0083 2.3379 H 1 <0> 0.1528 30 H8 3.3561 -2.3069 2.2964 H 1 <0> 0.1557 31 H9 6.2370 -3.6960 5.9434 H 1 <0> 0.4254 32 H10 6.5049 -3.6794 4.2849 H 1 <0> 0.4175 33 H11 5.0625 -1.4167 -1.2841 H 1 <0> 0.3885 @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 10 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 26 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 27 1 17 10 11 1 18 10 22 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 28 1 23 13 14 ar 24 13 29 1 25 14 15 ar 26 14 21 1 27 15 16 ar 28 15 17 1 29 16 30 1 30 17 18 2 31 17 19 2 32 17 20 1 33 20 31 1 34 20 32 1 35 22 33 1 @MOLECULE ZINC03927198 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0089 1.1851 0.2311 C.2 1 <0> -0.2375 2 C2 0.0374 -0.1490 0.1811 C.2 1 <0> -0.0608 3 C3 1.3181 -0.8511 0.1301 C.2 1 <0> -0.2040 4 C4 1.2614 -2.1959 0.1932 C.2 1 <0> 0.1570 5 N1 2.4306 -2.9636 0.0752 N.am 1 <0> -0.5547 6 C5 3.8307 -2.4935 0.2335 C.3 1 <0> 0.1178 7 H1 4.2005 -2.4617 1.2584 H 1 <0> 0.1437 8 C6 4.2296 -3.7238 -0.5532 C.3 1 <0> 0.1261 9 H2 5.0027 -4.3254 -0.0751 H 1 <0> 0.1480 10 C7 2.8272 -4.1826 -0.2608 C.2 1 <0> 0.5270 11 O1 2.2710 -5.2593 -0.3124 O.2 1 <0> -0.4552 12 N2 4.4940 -3.4662 -1.9709 N.am 1 <0> -0.6749 13 C8 5.3099 -4.2851 -2.6639 C.2 1 <0> 0.5348 14 O2 5.7496 -5.2897 -2.1406 O.2 1 <0> -0.5060 15 C9 5.6706 -3.9604 -4.0640 C.2 1 <0> 0.1745 16 N3 6.5423 -4.6918 -4.6985 N.2 1 <0> -0.2699 17 O3 7.0637 -5.8593 -4.0902 O.3 1 <0> -0.3480 18 C10 5.0413 -2.8061 -4.7410 C.2 1 <0> 0.1334 19 C11 5.2793 -2.5665 -6.0680 C.2 1 <0> -0.1842 20 S1 4.2907 -1.0992 -6.3247 S.3 1 <0> 0.0132 21 C12 3.6655 -0.9526 -4.6569 C.2 1 <0> 0.4118 22 N4 4.2311 -1.9895 -4.0687 N.2 1 <0> -0.5746 23 N5 2.8093 -0.0037 -4.1237 N.pl3 1 <0> -0.7852 24 S2 3.9405 -0.8989 -0.6473 S.3 1 <0> -0.2111 25 C13 2.5358 0.0070 0.0082 C.3 1 <0> -0.0318 26 C14 -0.0283 -2.8608 0.3867 C.2 1 <0> 0.5318 27 O4 -0.6609 -3.2638 -0.5816 O.co2 1 <0> -0.6607 28 O5 -0.4748 -3.0142 1.5168 O.co2 1 <0> -0.6628 29 H3 0.9322 1.7452 0.2339 H 1 <0> 0.0922 30 H4 -0.9377 1.7041 0.2643 H 1 <0> 0.0960 31 H5 -0.8860 -0.7092 0.1783 H 1 <0> 0.1199 32 H6 4.0819 -2.7063 -2.4109 H 1 <0> 0.4330 33 H7 7.7032 -6.3357 -4.6371 H 1 <0> 0.4006 34 H8 5.8950 -3.1131 -6.7670 H 1 <0> 0.2055 35 H9 2.4649 0.7086 -4.6848 H 1 <0> 0.4230 36 H10 2.5540 -0.0515 -3.1892 H 1 <0> 0.4232 37 H11 2.3121 0.8503 -0.6453 H 1 <0> 0.1181 38 H12 2.8038 0.3854 0.9946 H 1 <0> 0.0906 @BOND 1 1 2 2 2 1 29 1 3 1 30 1 4 2 3 1 5 2 31 1 6 3 25 1 7 3 4 2 8 4 5 1 9 4 26 1 10 5 10 am 11 5 6 1 12 6 7 1 13 6 8 1 14 6 24 1 15 8 9 1 16 8 10 1 17 8 12 1 18 10 11 2 19 12 13 am 20 12 32 1 21 13 14 2 22 13 15 1 23 15 16 2 24 15 18 1 25 16 17 1 26 17 33 1 27 18 22 1 28 18 19 2 29 19 20 1 30 19 34 1 31 20 21 1 32 21 22 2 33 21 23 1 34 23 35 1 35 23 36 1 36 24 25 1 37 25 37 1 38 25 38 1 39 26 27 2 40 26 28 1 @MOLECULE ZINC00057464 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8938 -1.6695 -0.2826 C.3 1 <0> -0.1541 2 C2 0.1058 -0.3830 -0.0280 C.3 1 <0> -0.1059 3 C3 -1.3705 -0.6715 -0.1204 C.ar 1 <0> 0.2540 4 C4 -2.0171 -0.6541 -1.3543 C.ar 1 <0> -0.1905 5 C5 -3.3964 -0.9306 -1.3874 C.ar 1 <0> 0.5400 6 N1 -4.0249 -1.1960 -0.2480 N.ar 1 <0> -0.5746 7 C6 -3.3681 -1.2013 0.9023 C.ar 1 <0> 0.6664 8 N2 -2.0684 -0.9502 0.9687 N.ar 1 <0> -0.5689 9 N3 -4.0580 -1.4823 2.0680 N.pl3 1 <0> -0.7902 10 N4 -4.0862 -0.9256 -2.5867 N.pl3 1 <0> -0.7725 11 C7 -1.2715 -0.3515 -2.5998 C.ar 1 <0> -0.0664 12 C8 -0.7740 0.9313 -2.8230 C.ar 1 <0> -0.0833 13 C9 -0.0805 1.2075 -3.9835 C.ar 1 <0> -0.1019 14 C10 0.1212 0.2132 -4.9255 C.ar 1 <0> -0.0159 15 C11 -0.3708 -1.0625 -4.7087 C.ar 1 <0> -0.1017 16 C12 -1.0607 -1.3505 -3.5489 C.ar 1 <0> -0.0895 17 Cl1 0.9936 0.5676 -6.3840 Cl 1 <0> -0.0435 18 H1 1.9579 -1.4768 -0.1461 H 1 <0> 0.0889 19 H2 0.5708 -2.4384 0.4193 H 1 <0> 0.0627 20 H3 0.7140 -2.0099 -1.3023 H 1 <0> 0.0723 21 H4 0.3403 -0.0041 0.9668 H 1 <0> 0.1048 22 H5 0.3775 0.3633 -0.7745 H 1 <0> 0.1224 23 H6 -5.0088 -1.6717 2.0352 H 1 <0> 0.4457 24 H7 -3.5910 -1.4900 2.9181 H 1 <0> 0.4308 25 H8 -3.6191 -0.7304 -3.4141 H 1 <0> 0.4323 26 H9 -5.0370 -1.1173 -2.6001 H 1 <0> 0.4292 27 H10 -0.9315 1.7078 -2.0891 H 1 <0> 0.1381 28 H11 0.3054 2.2011 -4.1575 H 1 <0> 0.1461 29 H12 -0.2111 -1.8346 -5.4468 H 1 <0> 0.1460 30 H13 -1.4406 -2.3471 -3.3788 H 1 <0> 0.1372 31 H14 -1.6224 -0.9677 1.8299 H 1 <0> 0.4421 @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 8 ar 9 3 4 ar 10 4 5 ar 11 4 11 1 12 5 6 ar 13 5 10 1 14 6 7 ar 15 7 8 ar 16 7 9 1 17 8 31 1 18 9 23 1 19 9 24 1 20 10 25 1 21 10 26 1 22 11 16 ar 23 11 12 ar 24 12 13 ar 25 12 27 1 26 13 14 ar 27 13 28 1 28 14 15 ar 29 14 17 1 30 15 16 ar 31 15 29 1 32 16 30 1 @MOLECULE ZINC00001923 32 32 0 0 0 SMALL USER_CHARGES 1-(N-phenethylcarbamimidoyl)guanidine @ATOM 1 C1 0.2704 -0.0605 0.4728 C.ar 1 <0> -0.0972 2 C2 -0.9562 0.5768 0.4899 C.ar 1 <0> -0.1122 3 C3 -1.0175 1.9578 0.5018 C.ar 1 <0> -0.1094 4 C4 0.1476 2.7016 0.4861 C.ar 1 <0> -0.1185 5 C5 1.3741 2.0643 0.4631 C.ar 1 <0> -0.1093 6 C6 1.4355 0.6833 0.4566 C.ar 1 <0> -0.1121 7 C7 0.0806 4.2070 0.4936 C.3 1 <0> -0.0898 8 C8 0.0341 4.7227 -0.9461 C.3 1 <0> 0.0678 9 N1 -0.0311 6.1861 -0.9388 N.pl3 1 <0> -0.6896 10 C9 -0.0814 6.8779 -2.1257 C.cat 1 <0> 0.7435 11 N2 -0.2599 8.2457 -2.1197 N.pl3 1 <0> -0.6356 12 C10 -0.2768 8.9339 -0.9244 C.cat 1 <0> 0.7645 13 N3 -0.3324 10.3074 -0.9229 N.pl3 1 <0> -0.7429 14 H1 0.3184 -1.1394 0.4673 H 1 <0> 0.1333 15 H2 -1.8665 -0.0043 0.4980 H 1 <0> 0.1323 16 H3 -1.9758 2.4556 0.5194 H 1 <0> 0.1240 17 H4 2.2844 2.6454 0.4505 H 1 <0> 0.1241 18 H5 2.3937 0.1855 0.4386 H 1 <0> 0.1323 19 H6 -0.8160 4.5282 1.0238 H 1 <0> 0.0936 20 H7 0.9620 4.6074 0.9947 H 1 <0> 0.0944 21 H8 0.9306 4.4015 -1.4763 H 1 <0> 0.1189 22 H9 -0.8473 4.3223 -1.4472 H 1 <0> 0.1204 23 H10 -0.0387 6.6672 -0.0964 H 1 <0> 0.4305 24 H11 0.0858 6.6477 -4.1416 H 1 <0> 0.4712 25 H12 -0.3736 8.7236 -2.9562 H 1 <0> 0.4762 26 H13 -0.2476 8.6766 1.0949 H 1 <0> 0.4717 27 H14 -0.3599 10.7926 -1.7623 H 1 <0> 0.4562 28 H15 -0.3442 10.7914 -0.0823 H 1 <0> 0.4615 29 N4 0.0421 6.1729 -3.2398 N.pl3 1 <0> -0.7258 30 H16 0.0938 5.1484 -3.1959 H 1 <0> 0.4799 31 N5 -0.2372 8.2136 0.1860 N.pl3 1 <0> -0.8021 32 H17 -0.1962 7.1890 0.1321 H 1 <0> 0.4484 @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 10 11 1 22 10 29 2 23 11 12 1 24 11 25 1 25 12 13 1 26 12 31 2 27 13 27 1 28 13 28 1 29 24 29 1 30 26 31 1 31 29 30 1 32 31 32 1 @MOLECULE ZINC16052277 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4350 1.1587 -0.6572 C.3 1 <0> -0.1506 2 C2 -0.4288 -0.3611 -0.4807 C.3 1 <0> -0.0572 3 H1 -1.4403 -0.7008 -0.2579 H 1 <0> 0.1023 4 C3 0.0413 -1.0064 -1.7560 C.ar 1 <0> -0.0121 5 C4 -0.0883 -0.3419 -2.9575 C.ar 1 <0> -0.1435 6 C5 0.3268 -0.9415 -4.1349 C.ar 1 <0> -0.0778 7 C6 0.8719 -2.2106 -4.1208 C.ar 1 <0> -0.1677 8 C7 1.0159 -2.8909 -2.9204 C.ar 1 <0> 0.1611 9 C8 0.6062 -2.2820 -1.7281 C.ar 1 <0> -0.1822 10 C9 0.7934 -2.9676 -0.4342 C.2 1 <0> 0.4237 11 O1 1.0442 -4.1587 -0.3942 O.2 1 <0> -0.4220 12 C10 0.6754 -2.2091 0.7690 C.2 1 <0> -0.2312 13 C11 0.7577 -2.8742 1.9366 C.2 1 <0> 0.1649 14 C12 0.6376 -2.1086 3.2361 C.3 1 <0> 0.1043 15 C13 -0.4495 -1.0442 3.0191 C.3 1 <0> -0.0367 16 H2 -0.6173 -0.5036 3.9506 H 1 <0> 0.0976 17 C14 0.0020 -0.0697 1.9454 C.3 1 <0> 0.1252 18 H3 -0.8324 0.5864 1.6975 H 1 <0> 0.0852 19 C15 0.4937 -0.7295 0.6814 C.3 1 <0> -0.0441 20 H4 1.4702 -0.2991 0.4595 H 1 <0> 0.0862 21 O2 1.0667 0.7261 2.4699 O.3 1 <0> -0.5478 22 C16 -1.7434 -1.7412 2.5971 C.3 1 <0> 0.0799 23 H5 -1.5805 -2.2760 1.6614 H 1 <0> 0.0953 24 C17 -2.1530 -2.7168 3.6698 C.2 1 <0> 0.3138 25 C18 -1.2225 -3.3190 4.4617 C.2 1 <0> -0.4240 26 C19 0.1599 -3.0598 4.3079 C.2 1 <0> 0.3858 27 O3 0.9633 -3.6029 5.0380 O.2 1 <0> -0.5137 28 C20 -1.6666 -4.2637 5.5044 C.2 1 <0> 0.4418 29 N1 -2.9355 -4.5134 5.6592 N.2 1 <0> -0.7524 30 O4 -0.7560 -4.8704 6.2995 O.3 1 <0> -0.5219 31 O5 -3.4542 -2.9964 3.8480 O.3 1 <0> -0.5735 32 N2 -2.8024 -0.7401 2.4122 N.3 1 <0> -0.5188 33 C21 -3.9673 -1.3250 1.7348 C.3 1 <0> 0.0084 34 C22 -3.1873 -0.1377 3.6956 C.3 1 <0> 0.0066 35 O6 1.8873 -1.5178 3.5984 O.3 1 <0> -0.5039 36 O7 0.9448 -4.2090 1.9478 O.3 1 <0> -0.4539 37 O8 1.5501 -4.1379 -2.9020 O.3 1 <0> -0.4793 38 H6 0.5750 1.5027 -0.8802 H 1 <0> 0.0585 39 H7 -1.0996 1.4264 -1.4786 H 1 <0> 0.0640 40 H8 -0.7847 1.6298 0.2614 H 1 <0> 0.0710 41 H9 -0.5155 0.6497 -2.9804 H 1 <0> 0.1347 42 H10 0.2233 -0.4130 -5.0710 H 1 <0> 0.1283 43 H11 1.1858 -2.6736 -5.0447 H 1 <0> 0.1306 44 H12 1.4151 1.3775 1.8458 H 1 <0> 0.3642 45 H13 -3.2275 -5.1345 6.3447 H 1 <0> 0.2985 46 H14 -1.1416 -5.4712 6.9518 H 1 <0> 0.3662 47 H15 -4.4379 -2.0585 2.3895 H 1 <0> 0.0764 48 H16 -4.6829 -0.5377 1.4976 H 1 <0> 0.0540 49 H17 -3.6455 -1.8127 0.8147 H 1 <0> 0.0505 50 H18 -2.3206 0.3489 4.1430 H 1 <0> 0.0578 51 H19 -3.9727 0.5997 3.5298 H 1 <0> 0.0581 52 H20 -3.5541 -0.9148 4.3662 H 1 <0> 0.0597 53 H21 2.6025 -2.1564 3.7241 H 1 <0> 0.3729 54 H22 1.7857 -4.4851 2.3373 H 1 <0> 0.3965 55 H23 2.5113 -4.1525 -2.7968 H 1 <0> 0.3903 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 19 1 7 2 4 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 41 1 12 6 7 ar 13 6 42 1 14 7 8 ar 15 7 43 1 16 8 9 ar 17 8 37 1 18 9 10 1 19 10 11 2 20 10 12 1 21 12 19 1 22 12 13 2 23 13 14 1 24 13 36 1 25 14 26 1 26 14 15 1 27 14 35 1 28 15 16 1 29 15 17 1 30 15 22 1 31 17 18 1 32 17 19 1 33 17 21 1 34 19 20 1 35 21 44 1 36 22 23 1 37 22 24 1 38 22 32 1 39 24 25 2 40 24 31 1 41 25 26 1 42 25 28 1 43 26 27 2 44 28 29 2 45 28 30 1 46 29 45 1 47 30 46 1 48 32 33 1 49 32 34 1 50 33 47 1 51 33 48 1 52 33 49 1 53 34 50 1 54 34 51 1 55 34 52 1 56 35 53 1 57 36 54 1 58 37 55 1 @MOLECULE ZINC03875336 44 46 0 0 0 SMALL USER_CHARGES methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate @ATOM 1 C1 1.4196 -2.0055 -4.7920 C.3 1 <0> -0.0331 2 C2 -0.6157 -2.6623 -3.6251 C.3 1 <0> 0.0350 3 H1 -1.1334 -2.5091 -4.5720 H 1 <0> 0.1660 4 C3 -0.1785 -4.1302 -3.4141 C.3 1 <0> -0.1488 5 C4 1.1368 -4.0395 -2.6127 C.3 1 <0> -0.1460 6 C5 1.3747 -2.5251 -2.4122 C.3 1 <0> 0.0577 7 H2 2.4327 -2.2632 -2.3988 H 1 <0> 0.1709 8 C6 0.6575 -2.1036 -1.1196 C.3 1 <0> -0.1116 9 H3 1.1982 -2.4922 -0.2567 H 1 <0> 0.1653 10 C7 -0.7640 -2.6728 -1.1332 C.3 1 <0> 0.0850 11 H4 -0.7195 -3.7607 -1.0833 H 1 <0> 0.1273 12 C8 -1.4776 -2.2507 -2.4208 C.3 1 <0> -0.1709 13 O1 -1.4980 -2.1664 0.0127 O.3 1 <0> -0.3276 14 C9 -2.4603 -2.9598 0.5218 C.2 1 <0> 0.5175 15 O2 -2.6803 -4.0449 0.0222 O.2 1 <0> -0.4976 16 C10 -3.2481 -2.5101 1.6878 C.ar 1 <0> -0.1392 17 C11 -2.9940 -1.2659 2.2682 C.ar 1 <0> -0.0600 18 C12 -3.7369 -0.8500 3.3536 C.ar 1 <0> -0.1332 19 C13 -4.7246 -1.6675 3.8740 C.ar 1 <0> -0.0723 20 C14 -4.9778 -2.9041 3.3072 C.ar 1 <0> -0.1289 21 C15 -4.2463 -3.3300 2.2180 C.ar 1 <0> -0.0502 22 C16 0.5984 -0.5997 -1.0427 C.2 1 <0> 0.4752 23 O3 1.0877 0.0699 -1.9214 O.2 1 <0> -0.5202 24 O4 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3165 25 C17 -0.0176 1.4478 0.0100 C.3 1 <0> 0.0275 26 H5 0.8275 -1.6181 -5.6211 H 1 <0> 0.1254 27 H6 2.3425 -1.4320 -4.7055 H 1 <0> 0.1256 28 H7 1.6586 -3.0532 -4.9745 H 1 <0> 0.1191 29 H8 -0.9331 -4.6726 -2.8445 H 1 <0> 0.1177 30 H9 -0.0049 -4.6160 -4.3743 H 1 <0> 0.1087 31 H10 1.9571 -4.4807 -3.1788 H 1 <0> 0.1134 32 H11 1.0308 -4.5377 -1.6490 H 1 <0> 0.1164 33 H12 -2.4472 -2.7452 -2.4797 H 1 <0> 0.1287 34 H13 -1.6183 -1.1698 -2.4227 H 1 <0> 0.0958 35 H14 -2.2203 -0.6288 1.8658 H 1 <0> 0.1387 36 H15 -3.5444 0.1140 3.8007 H 1 <0> 0.1352 37 H16 -5.3003 -1.3389 4.7266 H 1 <0> 0.1352 38 H17 -5.7502 -3.5372 3.7184 H 1 <0> 0.1383 39 H18 -4.4449 -4.2954 1.7766 H 1 <0> 0.1393 40 H19 1.0050 1.8251 0.0023 H 1 <0> 0.0744 41 H20 -0.5448 1.8089 -0.8731 H 1 <0> 0.0713 42 H21 -0.5278 1.7993 0.9068 H 1 <0> 0.1164 43 N1 0.6401 -1.9148 -3.5148 N.4 1 <0> -0.4009 44 H22 0.4473 -0.9281 -3.3066 H 1 <0> 0.4299 @BOND 1 1 26 1 2 1 27 1 3 1 28 1 4 1 43 1 5 2 3 1 6 2 12 1 7 2 4 1 8 2 43 1 9 4 5 1 10 4 29 1 11 4 30 1 12 5 6 1 13 5 31 1 14 5 32 1 15 6 7 1 16 6 8 1 17 6 43 1 18 8 9 1 19 8 10 1 20 8 22 1 21 10 11 1 22 10 12 1 23 10 13 1 24 12 33 1 25 12 34 1 26 13 14 1 27 14 15 2 28 14 16 1 29 16 21 ar 30 16 17 ar 31 17 18 ar 32 17 35 1 33 18 19 ar 34 18 36 1 35 19 20 ar 36 19 37 1 37 20 21 ar 38 20 38 1 39 21 39 1 40 22 23 2 41 22 24 1 42 24 25 1 43 25 40 1 44 25 41 1 45 25 42 1 46 43 44 1 @MOLECULE ZINC00001673 37 37 0 0 0 SMALL USER_CHARGES (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid @ATOM 1 C1 -1.0424 -0.9574 -2.9747 C.ar 1 <0> -0.0538 2 C2 -1.7770 -0.5964 -4.0871 C.ar 1 <0> -0.1836 3 C3 -1.5374 0.6217 -4.7103 C.ar 1 <0> 0.2132 4 C4 -0.5631 1.4753 -4.2085 C.ar 1 <0> -0.1874 5 C5 0.1640 1.1105 -3.0924 C.ar 1 <0> -0.0890 6 C6 -0.0771 -0.1029 -2.4745 C.ar 1 <0> -0.1622 7 C7 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.0763 8 C8 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0104 9 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1373 10 C9 0.7309 -0.5033 1.2229 C.2 1 <0> 0.4538 11 O1 1.4853 0.2294 1.8179 O.co2 1 <0> -0.6169 12 N1 -2.2748 0.9877 -5.8386 N.pl3 1 <0> -0.6218 13 C10 -3.3020 0.0862 -6.3664 C.3 1 <0> 0.1108 14 C11 -4.6448 0.3990 -5.7031 C.3 1 <0> -0.0573 15 Cl1 -5.9089 -0.7104 -6.3526 Cl 1 <0> -0.1666 16 C12 -2.0211 2.2730 -6.4943 C.3 1 <0> 0.1129 17 C13 -0.9476 2.0938 -7.5697 C.3 1 <0> -0.0583 18 Cl2 -0.6354 3.6756 -8.3767 Cl 1 <0> -0.1685 19 H2 -1.2249 -1.9064 -2.4925 H 1 <0> 0.1317 20 H3 -2.5337 -1.2623 -4.4747 H 1 <0> 0.1286 21 H4 -0.3745 2.4232 -4.6905 H 1 <0> 0.1276 22 H5 0.9214 1.7738 -2.7016 H 1 <0> 0.1221 23 H6 1.7103 -0.0491 -1.3098 H 1 <0> 0.0891 24 H7 0.8116 -1.5829 -1.2198 H 1 <0> 0.1172 25 H8 0.9191 1.8392 0.0032 H 1 <0> 0.4327 26 H9 -0.5563 1.8234 -0.7642 H 1 <0> 0.4178 27 H10 -3.3881 0.2249 -7.4441 H 1 <0> 0.0908 28 H11 -3.0235 -0.9459 -6.1540 H 1 <0> 0.0931 29 H12 -4.5586 0.2604 -4.6254 H 1 <0> 0.0959 30 H13 -4.9232 1.4312 -5.9155 H 1 <0> 0.0949 31 H14 -2.9407 2.6334 -6.9554 H 1 <0> 0.0905 32 H15 -1.6776 2.9965 -5.7550 H 1 <0> 0.0912 33 H16 -0.0281 1.7334 -7.1086 H 1 <0> 0.0966 34 H17 -1.2912 1.3703 -8.3090 H 1 <0> 0.0958 35 O2 0.5421 -1.7619 1.6494 O.co2 1 <0> -0.7013 36 N2 -0.0294 1.4689 0.0323 N.4 1 <0> -0.6258 37 H18 -0.4837 1.7790 0.8993 H 1 <0> 0.4358 @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 12 1 8 4 5 ar 9 4 21 1 10 5 6 ar 11 5 22 1 12 6 7 1 13 7 8 1 14 7 23 1 15 7 24 1 16 8 9 1 17 8 10 1 18 8 36 1 19 10 11 2 20 10 35 1 21 12 13 1 22 12 16 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 16 17 1 30 16 31 1 31 16 32 1 32 17 18 1 33 17 33 1 34 17 34 1 35 25 36 1 36 26 36 1 37 36 37 1 @MOLECULE ZINC03831224 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0186 1.5239 0.0104 C.3 1 <0> -0.1479 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0277 3 C3 -1.3902 -0.5770 0.0218 C.3 1 <0> -0.0999 4 C4 -2.0035 -0.5191 1.4247 C.3 1 <0> -0.1083 5 C5 -1.1554 0.2451 2.4224 C.3 1 <0> -0.0740 6 H1 -1.1459 1.3085 2.1735 H 1 <0> 0.0799 7 C6 0.2745 -0.2864 2.5037 C.3 1 <0> -0.0690 8 H2 0.2442 -1.2269 3.0905 H 1 <0> 0.0695 9 C7 0.8363 -0.6011 1.1549 C.3 1 <0> -0.0743 10 H3 0.8553 -1.7062 1.0348 H 1 <0> 0.0803 11 C8 2.2440 -0.0826 0.8296 C.3 1 <0> -0.1134 12 C9 2.3174 -0.2185 -0.7167 C.3 1 <0> -0.1444 13 C10 0.8629 -0.4249 -1.2088 C.3 1 <0> 0.2396 14 C11 0.5750 0.4478 -2.3537 C.1 1 <0> -0.2083 15 C12 0.3449 1.1457 -3.2693 C.1 1 <0> -0.1821 16 O1 0.6287 -1.7914 -1.5316 O.3 1 <0> -0.5388 17 C13 1.1204 0.7072 3.3024 C.3 1 <0> -0.1117 18 C14 0.6096 0.7114 4.7486 C.3 1 <0> -0.0994 19 C15 -0.8876 0.9579 4.7588 C.2 1 <0> -0.0229 20 C16 -1.3523 1.8964 5.5814 C.2 1 <0> -0.2449 21 C17 -2.7889 2.1717 5.6638 C.2 1 <0> 0.3881 22 O2 -3.2156 3.1972 6.1536 O.2 1 <0> -0.4593 23 C18 -3.7206 1.0993 5.1363 C.3 1 <0> -0.1684 24 C19 -3.2007 0.6507 3.7735 C.3 1 <0> -0.1092 25 C20 -1.7663 0.1620 3.8366 C.3 1 <0> -0.0629 26 H4 -1.7570 -0.8757 4.1493 H 1 <0> 0.0920 27 H5 0.9743 1.9021 -0.2328 H 1 <0> 0.0584 28 H6 -0.7349 1.8817 -0.7292 H 1 <0> 0.0575 29 H7 -0.3101 1.8779 0.9993 H 1 <0> 0.0703 30 H8 -2.0288 -0.0166 -0.6764 H 1 <0> 0.0573 31 H9 -1.3698 -1.6208 -0.3205 H 1 <0> 0.0764 32 H10 -2.9954 -0.0506 1.3591 H 1 <0> 0.0642 33 H11 -2.1562 -1.5439 1.7906 H 1 <0> 0.0619 34 H12 2.3737 0.9502 1.1394 H 1 <0> 0.0742 35 H13 2.9997 -0.7164 1.3001 H 1 <0> 0.0689 36 H14 2.7347 0.6888 -1.1517 H 1 <0> 0.0736 37 H15 2.9284 -1.0793 -0.9865 H 1 <0> 0.0769 38 H16 0.1390 1.7699 -4.0882 H 1 <0> 0.2179 39 H17 1.1431 -2.1112 -2.2854 H 1 <0> 0.3796 40 H18 2.1641 0.3964 3.2878 H 1 <0> 0.0750 41 H19 1.0218 1.7039 2.8780 H 1 <0> 0.0679 42 H20 0.8218 -0.2540 5.2092 H 1 <0> 0.0841 43 H21 1.1135 1.4991 5.3083 H 1 <0> 0.0776 44 H22 -0.6619 2.4609 6.1936 H 1 <0> 0.1320 45 H23 -3.7367 0.2534 5.8248 H 1 <0> 0.0998 46 H24 -4.7283 1.5054 5.0326 H 1 <0> 0.0925 47 H25 -3.8340 -0.1578 3.4030 H 1 <0> 0.0817 48 H26 -3.2603 1.4881 3.0767 H 1 <0> 0.0696 @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 25 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 17 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 34 1 24 11 35 1 25 12 13 1 26 12 36 1 27 12 37 1 28 13 14 1 29 13 16 1 30 14 15 3 31 15 38 1 32 16 39 1 33 17 18 1 34 17 40 1 35 17 41 1 36 18 19 1 37 18 42 1 38 18 43 1 39 19 25 1 40 19 20 2 41 20 21 1 42 20 44 1 43 21 22 2 44 21 23 1 45 23 24 1 46 23 45 1 47 23 46 1 48 24 25 1 49 24 47 1 50 24 48 1 51 25 26 1 @MOLECULE ZINC14879959 98 99 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1447 -1.7746 -1.9390 C.3 1 <0> -0.1246 2 C2 -1.0305 -1.5960 -0.9401 C.2 1 <0> -0.1063 3 C3 -1.1180 -0.5950 -0.0802 C.2 1 <0> -0.0954 4 C4 -0.0775 -0.2973 0.9600 C.3 1 <0> -0.0151 5 C5 0.8289 -1.5134 1.1611 C.3 1 <0> -0.1024 6 C6 1.3120 -1.9939 -0.2127 C.3 1 <0> 0.1026 7 H1 1.7334 -1.1551 -0.7666 H 1 <0> 0.0614 8 C7 0.1129 -2.5679 -0.9732 C.3 1 <0> -0.1138 9 O1 2.3064 -3.0064 -0.0448 O.3 1 <0> -0.5662 10 C8 0.7669 0.8951 0.5060 C.3 1 <0> -0.1413 11 C9 -0.7660 0.0464 2.2823 C.3 1 <0> -0.1377 12 C10 -2.2585 0.2444 -0.1447 C.2 1 <0> -0.0970 13 C11 -3.5021 -0.2875 -0.0124 C.2 1 <0> -0.1182 14 C12 -4.6277 0.5544 0.0125 C.2 1 <0> -0.0779 15 C13 -5.8767 0.0201 0.1454 C.2 1 <0> -0.1257 16 C14 -6.9990 0.8595 0.1702 C.2 1 <0> -0.1174 17 C15 -8.2590 0.3206 0.3042 C.2 1 <0> -0.1149 18 C16 -9.3800 1.1590 0.3290 C.2 1 <0> -0.0844 19 C17 -10.6409 0.6197 0.4631 C.2 1 <0> -0.1221 20 C18 -11.7615 1.4578 0.4879 C.2 1 <0> -0.1195 21 C19 -13.0223 0.9185 0.6221 C.2 1 <0> -0.1171 22 C20 -14.1433 1.7569 0.6469 C.2 1 <0> -0.1246 23 C21 -15.4033 1.2180 0.7809 C.2 1 <0> -0.0822 24 C22 -15.5757 -0.2743 0.9009 C.3 1 <0> -0.1271 25 C23 -16.5256 2.0574 0.8057 C.2 1 <0> -0.1170 26 C24 -17.7746 1.5232 0.9386 C.2 1 <0> -0.1144 27 C25 -18.9002 2.3650 0.9635 C.2 1 <0> -0.1300 28 C26 -20.1438 1.8331 1.0958 C.2 1 <0> -0.0745 29 C27 -20.3162 0.3408 1.2158 C.3 1 <0> -0.1284 30 C28 -21.2789 2.6821 1.1209 C.2 1 <0> -0.1296 31 C29 -22.5019 2.1589 1.2510 C.2 1 <0> -0.1168 32 C30 -23.7085 3.0614 1.2777 C.3 1 <0> -0.0161 33 H2 -23.3865 4.0981 1.1790 H 1 <0> 0.0852 34 C31 -24.4314 2.8870 2.5812 C.2 1 <0> -0.0912 35 C32 -25.5236 2.2062 2.7193 C.2 1 <0> -0.1962 36 C33 -26.2249 1.5041 1.5935 C.3 1 <0> 0.1371 37 H3 -27.0949 2.0866 1.2906 H 1 <0> 0.0647 38 C34 -25.2796 1.3465 0.4005 C.3 1 <0> -0.1027 39 C35 -24.6345 2.7048 0.1128 C.3 1 <0> -0.0519 40 C36 -25.7218 3.7723 -0.0253 C.3 1 <0> -0.1480 41 C37 -23.8234 2.6202 -1.1817 C.3 1 <0> -0.1409 42 O2 -26.6492 0.2120 2.0322 O.3 1 <0> -0.5638 43 C38 -23.8493 3.5450 3.8056 C.3 1 <0> -0.1255 44 C39 -9.2076 2.6513 0.2090 C.3 1 <0> -0.1265 45 C40 -4.4553 2.0467 -0.1075 C.3 1 <0> -0.1276 46 H4 -1.8877 -2.5773 -2.6302 H 1 <0> 0.0574 47 H5 -3.0659 -2.0280 -1.4143 H 1 <0> 0.0725 48 H6 -2.2863 -0.8478 -2.4949 H 1 <0> 0.0676 49 H7 1.6863 -1.2338 1.7734 H 1 <0> 0.0754 50 H8 0.2694 -2.3100 1.6517 H 1 <0> 0.0715 51 H9 -0.1965 -3.5058 -0.5119 H 1 <0> 0.0845 52 H10 0.3992 -2.7539 -2.0084 H 1 <0> 0.0740 53 H11 2.6562 -3.3557 -0.8759 H 1 <0> 0.3784 54 H12 0.1246 1.7657 0.3736 H 1 <0> 0.0578 55 H13 1.5232 1.1128 1.2601 H 1 <0> 0.0604 56 H14 1.2545 0.6562 -0.4391 H 1 <0> 0.0566 57 H15 -1.3035 -0.8277 2.6500 H 1 <0> 0.0565 58 H16 -0.0167 0.3468 3.0148 H 1 <0> 0.0584 59 H17 -1.4683 0.8649 2.1243 H 1 <0> 0.0605 60 H18 -2.1391 1.3067 -0.2990 H 1 <0> 0.1201 61 H19 -3.6256 -1.3570 0.0736 H 1 <0> 0.1175 62 H20 -6.0003 -1.0493 0.2314 H 1 <0> 0.1139 63 H21 -6.8755 1.9290 0.0842 H 1 <0> 0.1223 64 H22 -8.3825 -0.7488 0.3902 H 1 <0> 0.1154 65 H23 -10.7644 -0.4497 0.5492 H 1 <0> 0.1150 66 H24 -11.6379 2.5273 0.4019 H 1 <0> 0.1174 67 H25 -13.1459 -0.1509 0.7081 H 1 <0> 0.1173 68 H26 -14.0198 2.8264 0.5608 H 1 <0> 0.1150 69 H27 -15.5398 -0.5608 1.9520 H 1 <0> 0.0715 70 H28 -16.5375 -0.5641 0.4779 H 1 <0> 0.0672 71 H29 -14.7743 -0.7773 0.3597 H 1 <0> 0.0693 72 H30 -16.4021 3.1269 0.7197 H 1 <0> 0.1151 73 H31 -17.8982 0.4537 1.0246 H 1 <0> 0.1219 74 H32 -18.7767 3.4345 0.8775 H 1 <0> 0.1141 75 H33 -20.2804 0.0543 2.2669 H 1 <0> 0.0715 76 H34 -21.2781 0.0510 0.7928 H 1 <0> 0.0674 77 H35 -19.5149 -0.1622 0.6746 H 1 <0> 0.0691 78 H36 -21.1553 3.7515 1.0349 H 1 <0> 0.1139 79 H37 -22.6254 1.0895 1.3370 H 1 <0> 0.1181 80 H38 -25.9570 2.1389 3.7062 H 1 <0> 0.1077 81 H39 -24.5062 0.6167 0.6397 H 1 <0> 0.0746 82 H40 -25.8429 1.0153 -0.4720 H 1 <0> 0.0725 83 H41 -25.2584 4.7405 -0.2148 H 1 <0> 0.0575 84 H42 -26.3797 3.5155 -0.8556 H 1 <0> 0.0592 85 H43 -26.3020 3.8213 0.8962 H 1 <0> 0.0602 86 H44 -23.0568 1.8520 -1.0806 H 1 <0> 0.0608 87 H45 -24.4855 2.3661 -2.0094 H 1 <0> 0.0575 88 H46 -23.3500 3.5824 -1.3773 H 1 <0> 0.0579 89 H47 -27.2599 0.2321 2.7817 H 1 <0> 0.3779 90 H48 -24.2600 4.5494 3.9083 H 1 <0> 0.0677 91 H49 -24.1012 2.9573 4.6884 H 1 <0> 0.0630 92 H50 -22.7655 3.6041 3.7057 H 1 <0> 0.0655 93 H51 -9.2434 2.9378 -0.8421 H 1 <0> 0.0712 94 H52 -10.0089 3.1543 0.7502 H 1 <0> 0.0691 95 H53 -8.2457 2.9412 0.6320 H 1 <0> 0.0670 96 H54 -4.4912 2.3332 -1.1586 H 1 <0> 0.0711 97 H55 -5.2567 2.5497 0.4337 H 1 <0> 0.0686 98 H56 -3.4935 2.3365 0.3155 H 1 <0> 0.0677 @BOND 1 1 2 1 2 1 46 1 3 1 47 1 4 1 48 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 12 1 9 4 5 1 10 4 10 1 11 4 11 1 12 5 6 1 13 5 49 1 14 5 50 1 15 6 7 1 16 6 8 1 17 6 9 1 18 8 51 1 19 8 52 1 20 9 53 1 21 10 54 1 22 10 55 1 23 10 56 1 24 11 57 1 25 11 58 1 26 11 59 1 27 12 13 2 28 12 60 1 29 13 14 1 30 13 61 1 31 14 15 2 32 14 45 1 33 15 16 1 34 15 62 1 35 16 17 2 36 16 63 1 37 17 18 1 38 17 64 1 39 18 19 2 40 18 44 1 41 19 20 1 42 19 65 1 43 20 21 2 44 20 66 1 45 21 22 1 46 21 67 1 47 22 23 2 48 22 68 1 49 23 24 1 50 23 25 1 51 24 69 1 52 24 70 1 53 24 71 1 54 25 26 2 55 25 72 1 56 26 27 1 57 26 73 1 58 27 28 2 59 27 74 1 60 28 29 1 61 28 30 1 62 29 75 1 63 29 76 1 64 29 77 1 65 30 31 2 66 30 78 1 67 31 32 1 68 31 79 1 69 32 33 1 70 32 39 1 71 32 34 1 72 34 35 2 73 34 43 1 74 35 36 1 75 35 80 1 76 36 37 1 77 36 38 1 78 36 42 1 79 38 39 1 80 38 81 1 81 38 82 1 82 39 40 1 83 39 41 1 84 40 83 1 85 40 84 1 86 40 85 1 87 41 86 1 88 41 87 1 89 41 88 1 90 42 89 1 91 43 90 1 92 43 91 1 93 43 92 1 94 44 93 1 95 44 94 1 96 44 95 1 97 45 96 1 98 45 97 1 99 45 98 1 @MOLECULE ZINC01078622 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0162 1.3468 0.0094 C.cat 1 <0> 0.5407 2 N1 1.1088 2.0171 0.0023 N.pl3 1 <0> -0.5750 3 C2 2.2838 1.3716 -0.0128 C.2 1 <0> 0.6448 4 N2 2.3216 0.0465 -0.0207 N.2 1 <0> -0.5550 5 C3 1.1841 -0.6540 -0.0131 C.2 1 <0> 0.6445 6 O1 1.2141 -1.8729 -0.0203 O.2 1 <0> -0.4262 7 N3 0.0021 -0.0041 0.0020 N.am 1 <0> -0.4962 8 C4 -1.2538 -0.7583 0.0104 C.3 1 <0> 0.2807 9 H1 -2.1003 -0.0812 0.1240 H 1 <0> 0.1552 10 C5 -1.3952 -1.5819 -1.2944 C.3 1 <0> 0.0766 11 H2 -0.4327 -1.9825 -1.6124 H 1 <0> 0.1100 12 C6 -2.3462 -2.7166 -0.8252 C.3 1 <0> 0.0521 13 H3 -2.1870 -3.6227 -1.4097 H 1 <0> 0.1061 14 C7 -1.9097 -2.9246 0.6409 C.3 1 <0> 0.0570 15 H4 -1.2269 -3.7717 0.7068 H 1 <0> 0.1161 16 O2 -1.2457 -1.7284 1.0698 O.3 1 <0> -0.3320 17 C8 -3.1380 -3.1789 1.5171 C.3 1 <0> 0.0639 18 O3 -2.7183 -3.4853 2.8482 O.3 1 <0> -0.5634 19 O4 -3.7110 -2.2995 -0.8995 O.3 1 <0> -0.5397 20 O5 -1.9938 -0.8034 -2.3325 O.3 1 <0> -0.5399 21 N4 3.4549 2.0873 -0.0206 N.pl3 1 <0> -0.7667 22 H5 -0.9587 1.8740 0.0258 H 1 <0> 0.2721 23 H6 -3.7658 -2.2880 1.5300 H 1 <0> 0.0656 24 H7 -3.7053 -4.0173 1.1129 H 1 <0> 0.0674 25 H8 -3.4468 -3.6584 3.4603 H 1 <0> 0.3907 26 H9 -4.3442 -2.9735 -0.6169 H 1 <0> 0.3935 27 H10 -2.1020 -1.2785 -3.1678 H 1 <0> 0.4061 28 H11 3.4308 3.0570 -0.0152 H 1 <0> 0.4332 29 H12 4.3068 1.6235 -0.0315 H 1 <0> 0.4524 30 H13 1.0919 2.9869 0.0076 H 1 <0> 0.4652 @BOND 1 1 7 1 2 1 2 2 3 1 22 1 4 2 3 1 5 2 30 1 6 3 4 2 7 3 21 1 8 4 5 1 9 5 6 2 10 5 7 am 11 7 8 1 12 8 9 1 13 8 16 1 14 8 10 1 15 10 11 1 16 10 12 1 17 10 20 1 18 12 13 1 19 12 14 1 20 12 19 1 21 14 15 1 22 14 16 1 23 14 17 1 24 17 18 1 25 17 23 1 26 17 24 1 27 18 25 1 28 19 26 1 29 20 27 1 30 21 28 1 31 21 29 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 ZINC00537791 67 69 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1480 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0602 3 C3 0.7309 -0.5033 1.2229 C.2 1 <0> -0.1839 4 C4 0.1521 -0.8667 2.3637 C.2 1 <0> -0.0686 5 C5 1.2561 -1.2950 3.3024 C.3 1 <0> 0.1248 6 N1 2.5074 -1.1271 2.5519 N.am 1 <0> -0.5829 7 C6 2.1834 -0.6670 1.3289 C.2 1 <0> 0.5483 8 O1 2.9792 -0.4202 0.4436 O.2 1 <0> -0.4991 9 C7 3.7501 -1.3902 3.0025 C.2 1 <0> 0.7187 10 O2 3.9109 -1.8093 4.1321 O.2 1 <0> -0.5545 11 N2 4.8144 -1.1886 2.2006 N.am 1 <0> -0.7245 12 C8 6.1652 -1.4747 2.6904 C.3 1 <0> 0.1350 13 C9 7.1829 -1.1625 1.5914 C.3 1 <0> -0.0915 14 C10 8.5724 -1.4567 2.0953 C.ar 1 <0> -0.0504 15 C11 9.2989 -0.4700 2.7351 C.ar 1 <0> -0.1385 16 C12 10.5735 -0.7399 3.1973 C.ar 1 <0> -0.0198 17 C13 11.1213 -1.9966 3.0200 C.ar 1 <0> -0.6265 18 C14 10.3944 -2.9836 2.3809 C.ar 1 <0> -0.0199 19 C15 9.1182 -2.7150 1.9226 C.ar 1 <0> -0.1384 20 S1 12.7463 -2.3403 3.6080 S.o2 1 <0> 2.6739 21 O3 13.2365 -3.4272 2.8351 O.2 1 <0> -1.0098 22 O4 13.4230 -1.0931 3.6838 O.2 1 <0> -1.0096 23 N3 12.5979 -2.8935 5.1618 N.2 1 <0> -1.1047 24 C16 13.6587 -3.2243 5.8386 C.2 1 <0> 0.6849 25 O5 14.8811 -3.1166 5.2738 O.3 1 <0> -0.7478 26 N4 13.5356 -3.6831 7.1273 N.pl3 1 <0> -0.7203 27 C17 14.7300 -4.0556 7.8894 C.3 1 <0> 0.1656 28 H1 15.4655 -4.4993 7.2183 H 1 <0> 0.0814 29 C18 15.3256 -2.8086 8.5459 C.3 1 <0> -0.1304 30 C19 16.5730 -3.1977 9.3418 C.3 1 <0> -0.1101 31 C20 16.1925 -4.2110 10.4232 C.3 1 <0> -0.0936 32 H2 15.4571 -3.7673 11.0943 H 1 <0> 0.0674 33 C21 15.5970 -5.4580 9.7666 C.3 1 <0> -0.1081 34 C22 14.3496 -5.0690 8.9707 C.3 1 <0> -0.1259 35 C23 17.4400 -4.6001 11.2191 C.3 1 <0> -0.1460 36 C24 -1.3248 -0.8538 2.6635 C.3 1 <0> -0.1037 37 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0580 38 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0623 39 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0550 40 H6 -1.0205 -0.3814 0.0098 H 1 <0> 0.0795 41 H7 0.5123 -0.3556 -0.8948 H 1 <0> 0.0801 42 H8 1.2619 -0.6619 4.1897 H 1 <0> 0.1132 43 H9 1.1247 -2.3393 3.5857 H 1 <0> 0.1134 44 H10 4.6861 -0.8542 1.2992 H 1 <0> 0.4137 45 H11 6.3731 -0.8572 3.5642 H 1 <0> 0.0764 46 H12 6.2372 -2.5273 2.9639 H 1 <0> 0.0764 47 H13 6.9749 -1.7800 0.7176 H 1 <0> 0.0826 48 H14 7.1109 -0.1098 1.3179 H 1 <0> 0.0826 49 H15 8.8709 0.5118 2.8737 H 1 <0> 0.1263 50 H16 11.1414 0.0312 3.6966 H 1 <0> 0.1380 51 H17 10.8225 -3.9654 2.2421 H 1 <0> 0.1381 52 H18 8.5488 -3.4871 1.4266 H 1 <0> 0.1264 53 H19 12.6579 -3.7604 7.5328 H 1 <0> 0.3912 54 H20 15.5967 -2.0867 7.7756 H 1 <0> 0.0714 55 H21 14.5902 -2.3649 9.2170 H 1 <0> 0.0552 56 H22 17.3085 -3.6414 8.6707 H 1 <0> 0.0627 57 H23 16.9973 -2.3093 9.8096 H 1 <0> 0.0574 58 H24 16.3324 -5.9017 9.0955 H 1 <0> 0.0635 59 H25 15.3259 -6.1800 10.5370 H 1 <0> 0.0598 60 H26 13.6141 -4.6253 9.6418 H 1 <0> 0.0622 61 H27 13.9253 -5.9574 8.5029 H 1 <0> 0.0654 62 H28 17.8643 -3.7117 11.6868 H 1 <0> 0.0513 63 H29 17.1689 -5.3220 11.9894 H 1 <0> 0.0502 64 H30 18.1754 -5.0438 10.5480 H 1 <0> 0.0535 65 H31 -1.7597 -1.8148 2.3886 H 1 <0> 0.0878 66 H32 -1.4779 -0.6769 3.7280 H 1 <0> 0.0810 67 H33 -1.8049 -0.0606 2.0905 H 1 <0> 0.0821 @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 7 1 9 3 4 2 10 4 5 1 11 4 36 1 12 5 6 1 13 5 42 1 14 5 43 1 15 6 7 am 16 6 9 am 17 7 8 2 18 9 10 2 19 9 11 am 20 11 12 1 21 11 44 1 22 12 13 1 23 12 45 1 24 12 46 1 25 13 14 1 26 13 47 1 27 13 48 1 28 14 19 ar 29 14 15 ar 30 15 16 ar 31 15 49 1 32 16 17 ar 33 16 50 1 34 17 18 ar 35 17 20 1 36 18 19 ar 37 18 51 1 38 19 52 1 39 20 21 2 40 20 22 2 41 20 23 1 42 23 24 2 43 24 25 1 44 24 26 1 45 26 27 1 46 26 53 1 47 27 28 1 48 27 34 1 49 27 29 1 50 29 30 1 51 29 54 1 52 29 55 1 53 30 31 1 54 30 56 1 55 30 57 1 56 31 32 1 57 31 33 1 58 31 35 1 59 33 34 1 60 33 58 1 61 33 59 1 62 34 60 1 63 34 61 1 64 35 62 1 65 35 63 1 66 35 64 1 67 36 65 1 68 36 66 1 69 36 67 1 @MOLECULE ZINC03861768 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0162 1.3468 0.0094 C.cat 1 <0> 0.5422 2 N1 1.1088 2.0171 0.0023 N.pl3 1 <0> -0.5739 3 C2 2.2838 1.3716 -0.0128 C.2 1 <0> 0.6444 4 N2 2.3216 0.0465 -0.0207 N.2 1 <0> -0.5538 5 C3 1.1841 -0.6540 -0.0131 C.2 1 <0> 0.6436 6 O1 1.2141 -1.8729 -0.0203 O.2 1 <0> -0.4216 7 N3 0.0021 -0.0041 0.0020 N.am 1 <0> -0.4952 8 C4 -1.2538 -0.7583 0.0104 C.3 1 <0> 0.2766 9 H1 -2.1010 -0.0820 0.1239 H 1 <0> 0.1527 10 C5 -1.3944 -1.5832 -1.2882 C.3 1 <0> 0.0797 11 H2 -0.4146 -1.7817 -1.7225 H 1 <0> 0.0961 12 C6 -2.0589 -2.8995 -0.8267 C.3 1 <0> 0.0536 13 H3 -1.4075 -3.7489 -1.0329 H 1 <0> 0.0966 14 C7 -2.2411 -2.7143 0.6961 C.3 1 <0> 0.0534 15 H4 -3.2407 -2.3394 0.9158 H 1 <0> 0.1081 16 O2 -1.2456 -1.7367 1.0727 O.3 1 <0> -0.3301 17 C8 -1.9968 -4.0364 1.4264 C.3 1 <0> 0.0787 18 O3 -2.2831 -3.8724 2.8168 O.3 1 <0> -0.5664 19 O4 -3.3242 -3.0733 -1.4677 O.3 1 <0> -0.5398 20 O5 -2.2279 -0.9007 -2.2271 O.3 1 <0> -0.5413 21 N4 3.4549 2.0873 -0.0206 N.pl3 1 <0> -0.7658 22 H5 -0.9587 1.8740 0.0258 H 1 <0> 0.2735 23 H6 -2.6459 -4.8067 1.0102 H 1 <0> 0.0733 24 H7 -0.9553 -4.3329 1.3024 H 1 <0> 0.0652 25 H8 -2.1497 -4.6727 3.3429 H 1 <0> 0.3929 26 H9 -3.7854 -3.8845 -1.2142 H 1 <0> 0.3968 27 H10 -2.3504 -1.3743 -3.0612 H 1 <0> 0.4082 28 H11 3.4308 3.0570 -0.0152 H 1 <0> 0.4335 29 H12 4.3068 1.6235 -0.0315 H 1 <0> 0.4527 30 H13 1.0919 2.9869 0.0076 H 1 <0> 0.4660 @BOND 1 1 7 1 2 1 2 2 3 1 22 1 4 2 3 1 5 2 30 1 6 3 4 2 7 3 21 1 8 4 5 1 9 5 6 2 10 5 7 am 11 7 8 1 12 8 9 1 13 8 16 1 14 8 10 1 15 10 11 1 16 10 12 1 17 10 20 1 18 12 13 1 19 12 14 1 20 12 19 1 21 14 15 1 22 14 16 1 23 14 17 1 24 17 18 1 25 17 23 1 26 17 24 1 27 18 25 1 28 19 26 1 29 20 27 1 30 21 28 1 31 21 29 1 @MOLECULE ZINC00056446 53 55 0 0 0 SMALL USER_CHARGES 2-[(2R,6S)-6-[(2R)-2-hydroxy-2-phenyl-ethyl]-1-methyl-2-piperidyl]-1-phenyl-ethanone @ATOM 1 C1 -0.2283 -3.8366 0.3031 C.3 1 <0> -0.0572 2 C2 1.3901 -4.0410 -1.4857 C.3 1 <0> 0.0413 3 H1 2.1152 -4.5535 -0.8535 H 1 <0> 0.1389 4 C3 1.5750 -4.4868 -2.9380 C.3 1 <0> -0.1480 5 C4 1.3398 -5.9966 -3.0372 C.3 1 <0> -0.1328 6 C5 -0.0649 -6.3214 -2.5214 C.3 1 <0> -0.1453 7 C6 -0.2022 -5.8224 -1.0812 C.3 1 <0> 0.0412 8 H2 0.5304 -6.3264 -0.4508 H 1 <0> 0.1438 9 C7 -1.6112 -6.1270 -0.5684 C.3 1 <0> -0.1857 10 C8 -1.7978 -7.6190 -0.4686 C.2 1 <0> 0.4106 11 O1 -0.8621 -8.3622 -0.6743 O.2 1 <0> -0.4392 12 C9 -3.1159 -8.1741 -0.1216 C.ar 1 <0> -0.1846 13 C10 -4.1962 -7.3201 0.1219 C.ar 1 <0> -0.0756 14 C11 -5.4293 -7.8481 0.4413 C.ar 1 <0> -0.1302 15 C12 -5.5967 -9.2190 0.5319 C.ar 1 <0> -0.0740 16 C13 -4.5312 -10.0706 0.2975 C.ar 1 <0> -0.1279 17 C14 -3.2931 -9.5582 -0.0281 C.ar 1 <0> -0.0530 18 C15 1.6044 -2.5294 -1.3851 C.3 1 <0> -0.1773 19 C16 0.6701 -1.8156 -2.3641 C.3 1 <0> 0.1362 20 H3 0.8334 -2.2025 -3.3699 H 1 <0> 0.1283 21 C17 0.9553 -0.3360 -2.3425 C.ar 1 <0> -0.1341 22 C18 1.7314 0.2329 -3.3349 C.ar 1 <0> -0.1043 23 C19 1.9930 1.5901 -3.3151 C.ar 1 <0> -0.1108 24 C20 1.4781 2.3785 -2.3031 C.ar 1 <0> -0.1051 25 C21 0.7020 1.8097 -1.3107 C.ar 1 <0> -0.1118 26 C22 0.4404 0.4524 -1.3305 C.ar 1 <0> -0.1138 27 O2 -0.6872 -2.0448 -1.9801 O.3 1 <0> -0.5644 28 H4 -0.1436 -2.7501 0.2828 H 1 <0> 0.1167 29 H5 -1.2333 -4.1169 0.6186 H 1 <0> 0.1250 30 H6 0.4997 -4.2447 1.0043 H 1 <0> 0.1253 31 H7 0.8593 -3.9645 -3.5729 H 1 <0> 0.0915 32 H8 2.5888 -4.2542 -3.2637 H 1 <0> 0.1126 33 H9 2.0800 -6.5210 -2.4329 H 1 <0> 0.0831 34 H10 1.4282 -6.3124 -4.0767 H 1 <0> 0.0962 35 H11 -0.2226 -7.3995 -2.5497 H 1 <0> 0.1187 36 H12 -0.8064 -5.8279 -3.1498 H 1 <0> 0.0865 37 H13 -1.7337 -5.7146 0.3343 H 1 <0> 0.1105 38 H14 -2.3464 -5.7142 -1.2592 H 1 <0> 0.1229 39 H15 -4.0661 -6.2500 0.0560 H 1 <0> 0.1279 40 H16 -6.2657 -7.1901 0.6253 H 1 <0> 0.1343 41 H17 -6.5640 -9.6264 0.7865 H 1 <0> 0.1344 42 H18 -4.6697 -11.1392 0.3701 H 1 <0> 0.1360 43 H19 -2.4626 -10.2240 -0.2107 H 1 <0> 0.1368 44 H20 2.6393 -2.2920 -1.6319 H 1 <0> 0.1257 45 H21 1.3880 -2.1985 -0.3694 H 1 <0> 0.0969 46 H22 2.1337 -0.3831 -4.1255 H 1 <0> 0.1260 47 H23 2.6034 2.0337 -4.0878 H 1 <0> 0.1305 48 H24 1.6827 3.4388 -2.2874 H 1 <0> 0.1300 49 H25 0.2994 2.4257 -0.5202 H 1 <0> 0.1289 50 H26 -0.1666 0.0081 -0.5555 H 1 <0> 0.1155 51 H27 -0.9045 -1.7252 -1.0937 H 1 <0> 0.3818 52 N1 0.0112 -4.3598 -1.0578 N.4 1 <0> -0.3902 53 H28 -0.6497 -3.9164 -1.7065 H 1 <0> 0.4311 @BOND 1 1 28 1 2 1 29 1 3 1 30 1 4 1 52 1 5 2 3 1 6 2 4 1 7 2 18 1 8 2 52 1 9 4 5 1 10 4 31 1 11 4 32 1 12 5 6 1 13 5 33 1 14 5 34 1 15 6 7 1 16 6 35 1 17 6 36 1 18 7 8 1 19 7 9 1 20 7 52 1 21 9 10 1 22 9 37 1 23 9 38 1 24 10 11 2 25 10 12 1 26 12 17 ar 27 12 13 ar 28 13 14 ar 29 13 39 1 30 14 15 ar 31 14 40 1 32 15 16 ar 33 15 41 1 34 16 17 ar 35 16 42 1 36 17 43 1 37 18 19 1 38 18 44 1 39 18 45 1 40 19 20 1 41 19 21 1 42 19 27 1 43 21 26 ar 44 21 22 ar 45 22 23 ar 46 22 46 1 47 23 24 ar 48 23 47 1 49 24 25 ar 50 24 48 1 51 25 26 ar 52 25 49 1 53 26 50 1 54 27 51 1 55 52 53 1 @MOLECULE ZINC03914809 67 70 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2212 1.5072 0.1531 C.3 1 <0> -0.1503 2 C2 0.0016 0.0010 0.0027 C.3 1 <0> -0.0880 3 H1 0.5215 -0.1976 -0.9345 H 1 <0> 0.0690 4 C3 -1.3498 -0.7165 -0.0018 C.3 1 <0> -0.0880 5 C4 -2.1447 -0.2991 -1.2407 C.3 1 <0> -0.1819 6 C5 -3.4757 -1.0058 -1.2451 C.2 1 <0> 0.4870 7 O1 -3.7620 -1.7722 -0.3411 O.co2 1 <0> -0.7002 8 O2 -4.2663 -0.8111 -2.1526 O.co2 1 <0> -0.7120 9 C6 0.8459 -0.5090 1.1723 C.3 1 <0> -0.0690 10 H2 0.3732 -0.2502 2.1197 H 1 <0> 0.0657 11 C7 1.0357 -2.0430 1.0685 C.3 1 <0> -0.1259 12 C8 2.5681 -2.2933 1.0317 C.3 1 <0> -0.0976 13 C9 3.1358 -1.0444 1.7148 C.3 1 <0> -0.0769 14 H3 2.9879 -1.1011 2.7932 H 1 <0> 0.0640 15 C10 2.2516 0.0786 1.1050 C.3 1 <0> -0.0549 16 C11 2.4977 1.3405 1.9084 C.3 1 <0> -0.1076 17 C12 3.9687 1.7373 1.6975 C.3 1 <0> -0.1155 18 C13 4.9117 0.6122 2.1096 C.3 1 <0> -0.0704 19 H4 4.8124 0.4442 3.1820 H 1 <0> 0.0711 20 C14 4.5826 -0.7160 1.3974 C.3 1 <0> -0.0669 21 H5 4.7037 -0.5876 0.3217 H 1 <0> 0.0882 22 C15 5.5046 -1.8218 1.9133 C.3 1 <0> 0.1116 23 H6 5.3624 -1.9417 2.9873 H 1 <0> 0.0524 24 C16 6.9603 -1.4452 1.6304 C.3 1 <0> -0.1476 25 C17 7.2959 -0.1318 2.3400 C.3 1 <0> -0.0712 26 H7 8.3338 0.1349 2.1405 H 1 <0> 0.0707 27 C18 6.3582 1.0021 1.8026 C.3 1 <0> -0.0502 28 C19 6.6940 2.3138 2.5159 C.3 1 <0> -0.1078 29 C20 6.5085 2.1339 4.0240 C.3 1 <0> -0.1538 30 C21 7.4413 1.0291 4.5246 C.3 1 <0> 0.1067 31 H8 8.4752 1.3053 4.3178 H 1 <0> 0.0529 32 C22 7.0925 -0.3015 3.8471 C.3 1 <0> -0.1110 33 O3 7.2661 0.8597 5.9326 O.3 1 <0> -0.5704 34 C23 6.5311 1.1775 0.2925 C.3 1 <0> -0.1470 35 O4 5.1928 -3.0493 1.2515 O.3 1 <0> -0.5563 36 C24 2.6458 0.3108 -0.3550 C.3 1 <0> -0.1491 37 H9 0.7426 2.0125 0.2156 H 1 <0> 0.0541 38 H10 -0.7722 1.8810 -0.7099 H 1 <0> 0.0530 39 H11 -0.7926 1.7011 1.0608 H 1 <0> 0.0488 40 H12 -1.1888 -1.7944 -0.0195 H 1 <0> 0.0603 41 H13 -1.9072 -0.4470 0.8953 H 1 <0> 0.0541 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> 0.0575 45 H17 0.5736 -2.4162 0.1546 H 1 <0> 0.0689 46 H18 2.8259 -3.1911 1.5935 H 1 <0> 0.0624 47 H19 2.9226 -2.3654 0.0035 H 1 <0> 0.0639 48 H20 1.8441 2.1382 1.5555 H 1 <0> 0.0689 49 H21 2.3131 1.1490 2.9655 H 1 <0> 0.0586 50 H22 4.1282 1.9688 0.6444 H 1 <0> 0.0690 51 H23 4.1882 2.6230 2.2936 H 1 <0> 0.0597 52 H24 7.6173 -2.2341 1.9968 H 1 <0> 0.0616 53 H25 7.1021 -1.3244 0.5565 H 1 <0> 0.0748 54 H26 7.7283 2.5869 2.3068 H 1 <0> 0.0606 55 H27 6.0304 3.1017 2.1594 H 1 <0> 0.0713 56 H28 6.7456 3.0680 4.5332 H 1 <0> 0.0615 57 H29 5.4747 1.8587 4.2326 H 1 <0> 0.0765 58 H30 6.0547 -0.5693 4.0456 H 1 <0> 0.0790 59 H31 7.7479 -1.0907 4.2154 H 1 <0> 0.0676 60 H32 7.4590 1.6528 6.4512 H 1 <0> 0.3744 61 H33 5.8612 1.9612 -0.0613 H 1 <0> 0.0608 62 H34 7.5623 1.4554 0.0747 H 1 <0> 0.0512 63 H35 6.2929 0.2410 -0.2117 H 1 <0> 0.0633 64 H36 5.7400 -3.7963 1.5300 H 1 <0> 0.3701 65 H37 2.0126 1.0878 -0.7831 H 1 <0> 0.0604 66 H38 3.6887 0.6238 -0.4044 H 1 <0> 0.0551 67 H39 2.5169 -0.6139 -0.9176 H 1 <0> 0.0565 @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 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 ZINC37868619 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2462 -0.5251 1.1945 C.3 1 <0> -0.1830 2 C2 -0.3998 -0.0151 -0.0952 C.3 1 <0> 0.0042 3 H1 -1.4288 -0.3704 -0.1513 H 1 <0> 0.1354 4 C3 0.3861 -0.5363 -1.3000 C.3 1 <0> 0.0929 5 N1 0.2941 -1.9976 -1.3480 N.pl3 1 <0> -0.5413 6 C4 1.3258 -2.7248 -0.7605 C.ar 1 <0> 0.1778 7 C5 2.5725 -2.1238 -0.6170 C.ar 1 <0> -0.1562 8 C6 3.6174 -2.8140 -0.0334 C.ar 1 <0> -0.0754 9 C7 3.4331 -4.1088 0.4136 C.ar 1 <0> -0.1203 10 C8 2.1991 -4.7171 0.2748 C.ar 1 <0> -0.0538 11 C9 1.1461 -4.0306 -0.3126 C.ar 1 <0> -0.1496 12 S1 -0.4165 -4.8244 -0.4920 S.3 1 <0> 0.0463 13 C10 -1.2592 -3.8348 -1.6789 C.ar 1 <0> -0.1949 14 C11 -0.8156 -2.5471 -1.9696 C.ar 1 <0> 0.3775 15 N2 -1.4679 -1.8192 -2.8698 N.ar 1 <0> -0.5203 16 C12 -2.5355 -2.2724 -3.4984 C.ar 1 <0> 0.1403 17 C13 -3.0284 -3.5359 -3.2478 C.ar 1 <0> -0.1775 18 C14 -2.3776 -4.3393 -2.3271 C.ar 1 <0> -0.0154 19 N3 -0.3880 1.4539 -0.1012 N.4 1 <0> -0.3807 20 C15 -1.0366 1.9438 -1.3248 C.3 1 <0> -0.0514 21 C16 -1.1158 1.9541 1.0728 C.3 1 <0> -0.0506 22 H2 0.2375 -1.6150 1.1989 H 1 <0> 0.1040 23 H3 1.2752 -0.1698 1.2506 H 1 <0> 0.0836 24 H4 -0.3137 -0.1538 2.0528 H 1 <0> 0.0855 25 H5 -0.0307 -0.1157 -2.2152 H 1 <0> 0.1190 26 H6 1.4312 -0.2409 -1.2075 H 1 <0> 0.1075 27 H7 2.7243 -1.1124 -0.9640 H 1 <0> 0.1304 28 H8 4.5819 -2.3401 0.0737 H 1 <0> 0.1375 29 H9 4.2519 -4.6449 0.8703 H 1 <0> 0.1399 30 H10 2.0549 -5.7290 0.6236 H 1 <0> 0.1408 31 H11 -3.0324 -1.6429 -4.2217 H 1 <0> 0.1699 32 H12 -3.9044 -3.8954 -3.7672 H 1 <0> 0.1516 33 H13 -2.7397 -5.3336 -2.1112 H 1 <0> 0.1508 34 H14 -1.1532 3.0260 -1.2659 H 1 <0> 0.1276 35 H15 -0.4213 1.6911 -2.1883 H 1 <0> 0.1251 36 H16 -2.0166 1.4779 -1.4281 H 1 <0> 0.1230 37 H17 -0.6345 1.5906 1.9807 H 1 <0> 0.1259 38 H18 -1.1070 3.0441 1.0684 H 1 <0> 0.1276 39 H19 -2.1458 1.5989 1.0403 H 1 <0> 0.1214 40 H20 0.5654 1.7827 -0.0711 H 1 <0> 0.4247 @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 19 1 8 4 5 1 9 4 25 1 10 4 26 1 11 5 14 1 12 5 6 1 13 6 11 ar 14 6 7 ar 15 7 8 ar 16 7 27 1 17 8 9 ar 18 8 28 1 19 9 10 ar 20 9 29 1 21 10 11 ar 22 10 30 1 23 11 12 1 24 12 13 1 25 13 18 ar 26 13 14 ar 27 14 15 ar 28 15 16 ar 29 16 17 ar 30 16 31 1 31 17 18 ar 32 17 32 1 33 18 33 1 34 19 20 1 35 19 21 1 36 19 40 1 37 20 34 1 38 20 35 1 39 20 36 1 40 21 37 1 41 21 38 1 42 21 39 1 @MOLECULE ZINC03913937 62 65 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7416 -0.3449 -0.2728 C.3 1 <0> -0.1701 2 C2 -0.2308 0.8626 0.5159 C.3 1 <0> 0.1055 3 N1 0.6080 0.4021 1.6252 N.am 1 <0> -0.6016 4 C3 0.0031 0.1099 2.9250 C.3 1 <0> 0.0954 5 C4 0.6711 -1.1032 3.5660 C.3 1 <0> 0.0719 6 N2 2.1249 -0.9389 3.5840 N.am 1 <0> -0.5718 7 C5 2.7532 -0.3513 2.5461 C.2 1 <0> 0.5150 8 O1 3.9648 -0.3090 2.5047 O.2 1 <0> -0.4092 9 C6 1.9343 0.2431 1.4442 C.2 1 <0> 0.5195 10 O2 2.4580 0.5810 0.4029 O.2 1 <0> -0.4773 11 C7 2.8377 -1.3757 4.6412 C.2 1 <0> 0.7026 12 O3 4.0517 -1.3209 4.6200 O.2 1 <0> -0.5133 13 N3 2.2043 -1.8732 5.7218 N.am 1 <0> -0.7136 14 C8 2.9707 -2.2433 6.9142 C.3 1 <0> 0.1898 15 H1 3.8053 -1.5533 7.0384 H 1 <0> 0.1277 16 C9 3.4981 -3.6463 6.7569 C.ar 1 <0> -0.1034 17 C10 2.7067 -4.6215 6.1794 C.ar 1 <0> -0.0968 18 C11 3.1904 -5.9083 6.0351 C.ar 1 <0> -0.1203 19 C12 4.4658 -6.2199 6.4679 C.ar 1 <0> -0.1100 20 C13 5.2576 -5.2445 7.0446 C.ar 1 <0> -0.1100 21 C14 4.7754 -3.9566 7.1849 C.ar 1 <0> -0.0909 22 C15 2.0779 -2.1753 8.1263 C.2 1 <0> 0.5242 23 O4 0.9159 -1.8496 8.0061 O.2 1 <0> -0.5278 24 N4 2.5709 -2.4763 9.3441 N.am 1 <0> -0.6865 25 C16 1.7029 -2.4101 10.5225 C.3 1 <0> 0.0769 26 H2 0.6497 -2.5452 10.2765 H 1 <0> 0.1312 27 C17 2.1741 -3.2951 11.6711 C.3 1 <0> 0.1188 28 H3 1.4086 -3.8764 12.1851 H 1 <0> 0.1577 29 N5 2.5914 -2.0188 12.2890 N.am 1 <0> -0.5146 30 C18 1.9648 -1.2051 11.3917 C.2 1 <0> 0.5107 31 O5 1.7215 -0.0190 11.3217 O.2 1 <0> -0.4255 32 C19 4.0376 -1.8241 12.4389 C.3 1 <0> 0.0229 33 H4 4.4136 -1.2742 11.5761 H 1 <0> 0.0681 34 C20 4.7927 -3.1779 12.5453 C.3 1 <0> 0.0475 35 S1 3.7560 -4.1752 11.3517 S.3 1 <0> -0.3109 36 C21 6.2406 -3.0536 12.0667 C.3 1 <0> -0.1264 37 C22 4.7202 -3.7527 13.9613 C.3 1 <0> -0.1298 38 C23 4.2986 -1.0191 13.6859 C.2 1 <0> 0.5128 39 O6 3.3868 -0.7802 14.4592 O.co2 1 <0> -0.6572 40 O7 5.4215 -0.6068 13.9214 O.co2 1 <0> -0.6847 41 H5 -1.3286 -0.9863 0.3846 H 1 <0> 0.0595 42 H6 -1.3657 -0.0022 -1.0981 H 1 <0> 0.0720 43 H7 0.1056 -0.9064 -0.6666 H 1 <0> 0.0595 44 H8 0.3562 1.5040 -0.1415 H 1 <0> 0.0911 45 H9 -1.0780 1.4241 0.9097 H 1 <0> 0.0873 46 H10 0.1221 0.9735 3.5793 H 1 <0> 0.0863 47 H11 -1.0591 -0.0942 2.7896 H 1 <0> 0.1153 48 H12 0.3092 -1.2149 4.5880 H 1 <0> 0.1147 49 H13 0.4173 -1.9967 2.9956 H 1 <0> 0.0954 50 H14 1.2410 -1.9862 5.7100 H 1 <0> 0.4078 51 H15 1.7103 -4.3780 5.8412 H 1 <0> 0.1169 52 H16 2.5719 -6.6704 5.5845 H 1 <0> 0.1217 53 H17 4.8435 -7.2255 6.3558 H 1 <0> 0.1222 54 H18 6.2538 -5.4880 7.3830 H 1 <0> 0.1263 55 H19 5.3953 -3.1936 7.6321 H 1 <0> 0.1262 56 H20 3.5003 -2.7367 9.4403 H 1 <0> 0.4172 57 H21 6.7637 -2.3187 12.6786 H 1 <0> 0.0985 58 H22 6.7369 -4.0200 12.1558 H 1 <0> 0.0649 59 H23 6.2527 -2.7337 11.0248 H 1 <0> 0.0610 60 H24 3.6777 -3.9176 14.2336 H 1 <0> 0.0639 61 H25 5.2592 -4.6994 13.9972 H 1 <0> 0.0606 62 H26 5.1720 -3.0506 14.6620 H 1 <0> 0.0851 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 2 44 1 7 2 45 1 8 3 9 am 9 3 4 1 10 4 5 1 11 4 46 1 12 4 47 1 13 5 6 1 14 5 48 1 15 5 49 1 16 6 7 am 17 6 11 am 18 7 8 2 19 7 9 1 20 9 10 2 21 11 12 2 22 11 13 am 23 13 14 1 24 13 50 1 25 14 15 1 26 14 16 1 27 14 22 1 28 16 21 ar 29 16 17 ar 30 17 18 ar 31 17 51 1 32 18 19 ar 33 18 52 1 34 19 20 ar 35 19 53 1 36 20 21 ar 37 20 54 1 38 21 55 1 39 22 23 2 40 22 24 am 41 24 25 1 42 24 56 1 43 25 26 1 44 25 30 1 45 25 27 1 46 27 28 1 47 27 35 1 48 27 29 1 49 29 30 am 50 29 32 1 51 30 31 2 52 32 33 1 53 32 34 1 54 32 38 1 55 34 35 1 56 34 36 1 57 34 37 1 58 36 57 1 59 36 58 1 60 36 59 1 61 37 60 1 62 37 61 1 63 37 62 1 64 38 39 2 65 38 40 1 @MOLECULE ZINC01678600 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1801 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0030 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1541 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1382 5 H2 0.1838 -0.2350 2.1361 H 1 <0> 0.1525 6 C4 0.8700 -2.0108 1.1719 C.ar 1 <0> -0.1467 7 C5 1.9214 -2.5831 0.4796 C.ar 1 <0> -0.1586 8 C6 2.0416 -3.9588 0.4138 C.ar 1 <0> -0.0827 9 C7 1.1106 -4.7654 1.0397 C.ar 1 <0> -0.1284 10 C8 0.0551 -4.1938 1.7348 C.ar 1 <0> 0.1309 11 C9 -0.0599 -2.8128 1.8044 C.ar 1 <0> -0.1256 12 O1 -0.8619 -4.9851 2.3512 O.3 1 <0> -0.4953 13 O2 2.0438 0.0763 1.2925 O.3 1 <0> -0.5257 14 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.6397 15 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0897 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0861 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.1104 18 H6 2.6497 -1.9543 -0.0109 H 1 <0> 0.1228 19 H7 2.8636 -4.4033 -0.1275 H 1 <0> 0.1407 20 H8 1.2045 -5.8400 0.9874 H 1 <0> 0.1422 21 H9 -0.8782 -2.3653 2.3490 H 1 <0> 0.1405 22 H10 -0.6387 -5.2068 3.2656 H 1 <0> 0.4057 23 H11 2.5975 -0.1276 0.5263 H 1 <0> 0.3690 24 H12 0.2017 -0.1436 -2.0240 H 1 <0> 0.4410 25 H13 1.6363 -0.1286 -1.2138 H 1 <0> 0.4272 26 H14 0.7033 -1.4867 -1.2121 H 1 <0> 0.4348 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 18 1 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 12 1 21 11 21 1 22 12 22 1 23 13 23 1 24 14 24 1 25 14 25 1 26 14 26 1 @MOLECULE ZINC01678601 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1811 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0022 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1540 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1373 5 H2 1.7647 -0.1336 1.2338 H 1 <0> 0.1530 6 C4 0.7625 -2.0177 1.2333 C.ar 1 <0> -0.1408 7 C5 -0.3518 -2.7260 1.6445 C.ar 1 <0> -0.1636 8 C6 -0.3362 -4.1084 1.6380 C.ar 1 <0> -0.0808 9 C7 0.7935 -4.7857 1.2209 C.ar 1 <0> -0.1296 10 C8 1.9125 -4.0776 0.8080 C.ar 1 <0> 0.1336 11 C9 1.8922 -2.6902 0.8096 C.ar 1 <0> -0.1252 12 O1 3.0248 -4.7416 0.3972 O.3 1 <0> -0.4921 13 O2 0.0732 -0.0501 2.4172 O.3 1 <0> -0.5253 14 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.6411 15 H3 1.0039 1.9031 0.0027 H 1 <0> 0.1105 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0863 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0901 18 H6 -1.2355 -2.1984 1.9715 H 1 <0> 0.1193 19 H7 -1.2077 -4.6593 1.9597 H 1 <0> 0.1409 20 H8 0.8054 -5.8657 1.2168 H 1 <0> 0.1426 21 H9 2.7604 -2.1366 0.4840 H 1 <0> 0.1410 22 H10 3.0408 -4.9336 -0.5504 H 1 <0> 0.4025 23 H11 -0.8437 -0.3483 2.4905 H 1 <0> 0.3679 24 H12 -1.3624 -1.5214 0.0069 H 1 <0> 0.4338 25 H13 -1.8484 -0.1871 0.8426 H 1 <0> 0.4280 26 H14 -1.8641 -0.1783 -0.8050 H 1 <0> 0.4412 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 18 1 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 12 1 21 11 21 1 22 12 22 1 23 13 23 1 24 14 24 1 25 14 25 1 26 14 26 1 @MOLECULE ZINC03607120 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0703 1.3683 0.2046 C.3 1 <0> -0.1796 2 C2 0.0786 -0.1604 0.1419 C.3 1 <0> 0.0099 3 H1 0.5768 -0.4839 -0.7721 H 1 <0> 0.1447 4 C3 -1.3629 -0.6799 0.1494 C.3 1 <0> 0.1287 5 N1 -1.3287 -2.1489 0.2204 N.pl3 1 <0> -0.6633 6 C4 -0.4982 -2.7735 1.2617 C.3 1 <0> 0.1158 7 C5 0.9024 -2.1551 1.2017 C.3 1 <0> -0.0286 8 N2 0.7965 -0.6943 1.3061 N.4 1 <0> -0.4998 9 C6 -2.0641 -2.9282 -0.6747 C.ar 1 <0> 0.1506 10 C7 -3.3735 -3.2950 -0.3599 C.ar 1 <0> 0.0557 11 C8 -4.1045 -4.0580 -1.2269 C.ar 1 <0> -0.0533 12 C9 -3.5393 -4.4733 -2.4353 C.ar 1 <0> -0.1534 13 C10 -2.2212 -4.1102 -2.7648 C.ar 1 <0> 0.1952 14 C11 -1.4891 -3.3276 -1.8740 C.ar 1 <0> 0.0537 15 O1 -0.2137 -2.9609 -2.1757 O.3 1 <0> -0.3146 16 C12 0.8307 -3.8424 -1.7584 C.3 1 <0> 0.0065 17 N3 -1.6627 -4.5214 -3.9586 N.pl3 1 <0> -0.4586 18 C13 -2.3247 -5.2694 -4.8484 C.2 1 <0> 0.1374 19 C14 -3.6248 -5.6876 -4.6354 C.2 1 <0> -0.2779 20 C15 -4.3034 -5.2962 -3.3880 C.2 1 <0> 0.4114 21 O2 -5.4490 -5.6398 -3.1537 O.2 1 <0> -0.4305 22 C16 -4.3174 -6.5064 -5.6352 C.2 1 <0> 0.5340 23 O3 -3.7442 -6.8252 -6.6689 O.co2 1 <0> -0.6962 24 O4 -5.4689 -6.8713 -5.4364 O.co2 1 <0> -0.6575 25 C17 -0.2869 -4.1212 -4.2641 C.3 1 <0> 0.0291 26 C18 0.2950 -4.5620 -5.6087 C.3 1 <0> -0.1804 27 C19 0.7744 -5.2220 -4.3143 C.3 1 <0> -0.1927 28 F1 -3.9212 -2.8942 0.8082 F 1 <0> -0.1324 29 H2 1.0957 1.7377 0.1996 H 1 <0> 0.0828 30 H3 -0.4630 1.7645 -0.6595 H 1 <0> 0.1081 31 H4 -0.4279 1.6917 1.1186 H 1 <0> 0.0816 32 H5 -1.8906 -0.2834 1.0168 H 1 <0> 0.0808 33 H6 -1.8690 -0.3691 -0.7646 H 1 <0> 0.1173 34 H7 -0.9387 -2.5884 2.2414 H 1 <0> 0.0842 35 H8 -0.4328 -3.8468 1.0831 H 1 <0> 0.1147 36 H9 1.5035 -2.5359 2.0274 H 1 <0> 0.1401 37 H10 1.3757 -2.4184 0.2557 H 1 <0> 0.1327 38 H11 1.7216 -0.2930 1.3424 H 1 <0> 0.4267 39 H12 -5.1170 -4.3397 -0.9782 H 1 <0> 0.1587 40 H13 0.6892 -4.8186 -2.2222 H 1 <0> 0.0714 41 H14 1.7944 -3.4327 -2.0609 H 1 <0> 0.0963 42 H15 0.8052 -3.9483 -0.6738 H 1 <0> 0.0397 43 H16 -1.8271 -5.5556 -5.7632 H 1 <0> 0.1757 44 H17 0.0158 -3.1473 -3.8793 H 1 <0> 0.1743 45 H18 -0.3457 -5.1497 -6.2660 H 1 <0> 0.1146 46 H19 0.9807 -3.8780 -6.1088 H 1 <0> 0.1127 47 H20 1.7755 -4.9723 -3.9629 H 1 <0> 0.1060 48 H21 0.4491 -6.2440 -4.1201 H 1 <0> 0.1034 49 H22 0.2951 -0.4542 2.1481 H 1 <0> 0.4245 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 8 1 7 2 4 1 8 4 5 1 9 4 32 1 10 4 33 1 11 5 6 1 12 5 9 1 13 6 7 1 14 6 34 1 15 6 35 1 16 7 8 1 17 7 36 1 18 7 37 1 19 8 38 1 20 8 49 1 21 9 14 ar 22 9 10 ar 23 10 11 ar 24 10 28 1 25 11 12 ar 26 11 39 1 27 12 20 1 28 12 13 ar 29 13 14 ar 30 13 17 1 31 14 15 1 32 15 16 1 33 16 40 1 34 16 41 1 35 16 42 1 36 17 18 1 37 17 25 1 38 18 19 2 39 18 43 1 40 19 20 1 41 19 22 1 42 20 21 2 43 22 23 2 44 22 24 1 45 25 27 1 46 25 26 1 47 25 44 1 48 26 27 1 49 26 45 1 50 26 46 1 51 27 47 1 52 27 48 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 ZINC01850374 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1156 1.7019 0.3433 C.3 1 <0> -0.1240 2 C2 -0.1206 0.1727 0.2954 C.3 1 <0> -0.0622 3 C3 -0.9120 -0.5654 1.3770 C.3 1 <0> -0.0963 4 H1 -1.4129 -1.4904 1.0912 H 1 <0> 0.1281 5 C4 0.6176 -0.5714 1.4099 C.3 1 <0> -0.1519 6 H2 1.1068 0.0285 2.1773 H 1 <0> 0.1414 7 C5 1.3164 -1.8557 1.0449 C.2 1 <0> 0.4931 8 O1 1.2800 -2.2611 -0.0928 O.2 1 <0> -0.4937 9 O2 1.9794 -2.5494 1.9835 O.3 1 <0> -0.3416 10 C6 2.6185 -3.7577 1.5670 C.3 1 <0> 0.1086 11 C7 3.3069 -4.3944 2.7467 C.ar 1 <0> -0.0823 12 C8 4.6183 -4.0678 3.0401 C.ar 1 <0> -0.0950 13 C9 5.2527 -4.6497 4.1219 C.ar 1 <0> -0.1031 14 C10 4.5777 -5.5597 4.9126 C.ar 1 <0> -0.1095 15 C11 3.2621 -5.8890 4.6204 C.ar 1 <0> 0.0860 16 C12 2.6258 -5.2991 3.5373 C.ar 1 <0> -0.1136 17 O3 2.5960 -6.7838 5.3965 O.3 1 <0> -0.2560 18 C13 2.2598 -7.9798 4.8460 C.ar 1 <0> 0.1182 19 C14 2.7097 -8.3113 3.5759 C.ar 1 <0> -0.1952 20 C15 2.3665 -9.5278 3.0186 C.ar 1 <0> -0.0821 21 C16 1.5750 -10.4145 3.7250 C.ar 1 <0> -0.1510 22 C17 1.1250 -10.0865 4.9906 C.ar 1 <0> -0.0822 23 C18 1.4708 -8.8741 5.5552 C.ar 1 <0> -0.1443 24 C19 -1.6274 0.2695 2.4076 C.2 1 <0> -0.0881 25 C20 -2.9315 0.1802 2.5349 C.2 1 <0> -0.0348 26 Cl1 -3.8312 -0.8996 1.5160 Cl 1 <0> -0.0329 27 Cl2 -3.7556 1.1420 3.7221 Cl 1 <0> -0.0311 28 C21 -0.0924 -0.4438 -1.1046 C.3 1 <0> -0.1113 29 H3 0.9118 2.0634 0.2995 H 1 <0> 0.0698 30 H4 -0.6752 2.0938 -0.5061 H 1 <0> 0.0733 31 H5 -0.5799 2.0379 1.2705 H 1 <0> 0.0646 32 H6 1.8721 -4.4445 1.1677 H 1 <0> 0.0796 33 H7 3.3544 -3.5321 0.7952 H 1 <0> 0.0829 34 H8 5.1479 -3.3572 2.4229 H 1 <0> 0.1320 35 H9 6.2769 -4.3929 4.3490 H 1 <0> 0.1376 36 H10 5.0739 -6.0145 5.7572 H 1 <0> 0.1366 37 H11 1.6004 -5.5507 3.3101 H 1 <0> 0.1320 38 H12 3.3273 -7.6187 3.0234 H 1 <0> 0.1281 39 H13 2.7164 -9.7863 2.0301 H 1 <0> 0.1266 40 H14 1.3075 -11.3650 3.2874 H 1 <0> 0.1263 41 H15 0.5067 -10.7808 5.5402 H 1 <0> 0.1324 42 H16 1.1231 -8.6203 6.5457 H 1 <0> 0.1332 43 H17 -1.0677 0.9413 3.0415 H 1 <0> 0.1519 44 H18 0.9397 -0.5218 -1.4466 H 1 <0> 0.0732 45 H19 -0.5408 -1.4368 -1.0735 H 1 <0> 0.0668 46 H20 -0.6558 0.1880 -1.7913 H 1 <0> 0.0601 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 5 1 6 2 3 1 7 2 28 1 8 3 4 1 9 3 5 1 10 3 24 1 11 5 6 1 12 5 7 1 13 7 8 2 14 7 9 1 15 9 10 1 16 10 11 1 17 10 32 1 18 10 33 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 34 1 23 13 14 ar 24 13 35 1 25 14 15 ar 26 14 36 1 27 15 16 ar 28 15 17 1 29 16 37 1 30 17 18 1 31 18 23 ar 32 18 19 ar 33 19 20 ar 34 19 38 1 35 20 21 ar 36 20 39 1 37 21 22 ar 38 21 40 1 39 22 23 ar 40 22 41 1 41 23 42 1 42 24 25 2 43 24 43 1 44 25 26 1 45 25 27 1 46 28 44 1 47 28 45 1 48 28 46 1 @MOLECULE ZINC00001115 37 37 0 0 0 SMALL USER_CHARGES 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid @ATOM 1 C1 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0714 2 C2 -0.0167 1.3768 0.0096 C.ar 1 <0> -0.1868 3 C3 1.1777 2.0861 0.0020 C.ar 1 <0> 0.1895 4 C4 2.3873 1.4033 -0.0123 C.ar 1 <0> -0.1868 5 C5 2.3988 0.0223 -0.0203 C.ar 1 <0> -0.0715 6 C6 1.2080 -0.6807 -0.0131 C.ar 1 <0> -0.1119 7 C7 1.2245 -2.1876 -0.0214 C.3 1 <0> -0.0799 8 C8 1.2163 -2.6898 -1.4666 C.3 1 <0> -0.0905 9 C9 1.2331 -4.2197 -1.4750 C.3 1 <0> -0.1586 10 C10 1.2250 -4.7143 -2.8984 C.2 1 <0> 0.4572 11 O1 1.2076 -3.9243 -3.8125 O.co2 1 <0> -0.6417 12 N1 1.1624 3.4827 0.0092 N.pl3 1 <0> -0.6274 13 C11 2.4230 4.2291 0.0012 C.3 1 <0> 0.1176 14 C12 2.8483 4.4963 -1.4440 C.3 1 <0> -0.0547 15 Cl1 4.3997 5.4149 -1.4539 Cl 1 <0> -0.1792 16 C13 -0.1142 4.2012 0.0248 C.3 1 <0> 0.1163 17 C14 -0.5451 4.4441 1.4726 C.3 1 <0> -0.0532 18 Cl2 -2.1163 5.3283 1.4917 Cl 1 <0> -0.1788 19 H1 -0.9261 -0.5561 0.0083 H 1 <0> 0.1222 20 H2 -0.9588 1.9047 0.0170 H 1 <0> 0.1197 21 H3 3.3177 1.9517 -0.0179 H 1 <0> 0.1197 22 H4 3.3389 -0.5092 -0.0317 H 1 <0> 0.1222 23 H5 2.1233 -2.5439 0.4820 H 1 <0> 0.0655 24 H6 0.3435 -2.5634 0.4989 H 1 <0> 0.0655 25 H7 0.3175 -2.3335 -1.9700 H 1 <0> 0.0600 26 H8 2.0973 -2.3139 -1.9868 H 1 <0> 0.0600 27 H9 2.1318 -4.5760 -0.9716 H 1 <0> 0.0622 28 H10 0.3521 -4.5955 -0.9547 H 1 <0> 0.0622 29 H11 2.2870 5.1775 0.5211 H 1 <0> 0.0838 30 H12 3.1938 3.6459 0.5049 H 1 <0> 0.0902 31 H13 2.9843 3.5479 -1.9639 H 1 <0> 0.0992 32 H14 2.0775 5.0795 -1.9477 H 1 <0> 0.0934 33 H15 0.0009 5.1576 -0.4854 H 1 <0> 0.0844 34 H16 -0.8721 3.6064 -0.4850 H 1 <0> 0.0910 35 H17 -0.6602 3.4877 1.9827 H 1 <0> 0.0975 36 H18 0.2128 5.0389 1.9824 H 1 <0> 0.0927 37 O2 1.2371 -6.0326 -3.1509 O.co2 1 <0> -0.7796 @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 12 1 8 4 5 ar 9 4 21 1 10 5 6 ar 11 5 22 1 12 6 7 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 9 27 1 21 9 28 1 22 10 11 2 23 10 37 1 24 12 13 1 25 12 16 1 26 13 14 1 27 13 29 1 28 13 30 1 29 14 15 1 30 14 31 1 31 14 32 1 32 16 17 1 33 16 33 1 34 16 34 1 35 17 18 1 36 17 35 1 37 17 36 1 @MOLECULE ZINC01757652 57 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0224 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3038 3 C2 0.6062 -0.6075 -1.0564 C.ar 1 <0> 0.1067 4 C3 1.1729 0.1590 -2.0621 C.ar 1 <0> -0.1823 5 C4 1.7870 -0.4560 -3.1371 C.ar 1 <0> -0.0622 6 C5 1.8372 -1.8356 -3.2121 C.ar 1 <0> -0.1089 7 C6 1.2734 -2.6062 -2.2124 C.ar 1 <0> -0.1040 8 C7 0.6617 -1.9961 -1.1290 C.ar 1 <0> 0.0879 9 O2 0.1119 -2.7526 -0.1417 O.3 1 <0> -0.4845 10 C8 2.4028 0.3792 -4.2300 C.3 1 <0> 0.1076 11 H1 2.6720 1.3592 -3.8361 H 1 <0> 0.0968 12 C9 1.4028 0.5417 -5.3828 C.3 1 <0> 0.0639 13 H2 1.1374 -0.4380 -5.7801 H 1 <0> 0.0967 14 O3 2.0234 1.3263 -6.4071 O.3 1 <0> -0.2905 15 C10 3.2959 0.9871 -6.7507 C.ar 1 <0> 0.0655 16 C11 3.8219 1.4437 -7.9501 C.ar 1 <0> -0.1151 17 C12 5.1136 1.1104 -8.3112 C.ar 1 <0> -0.0591 18 C13 5.8848 0.3211 -7.4784 C.ar 1 <0> -0.0884 19 C14 5.3663 -0.1384 -6.2826 C.ar 1 <0> -0.0944 20 C15 4.0700 0.1907 -5.9152 C.ar 1 <0> 0.0452 21 O4 3.5710 -0.2748 -4.7373 O.3 1 <0> -0.2923 22 C16 7.2932 -0.0392 -7.8755 C.3 1 <0> 0.1550 23 H3 7.5838 -0.9673 -7.3832 H 1 <0> 0.1044 24 C17 8.2487 1.0861 -7.4527 C.3 1 <0> 0.0436 25 H4 8.2303 1.2011 -6.3689 H 1 <0> 0.1035 26 C18 9.6414 0.6873 -7.9067 C.2 1 <0> 0.3741 27 O5 10.6187 0.8832 -7.2141 O.2 1 <0> -0.4218 28 C19 9.7454 0.0524 -9.2252 C.ar 1 <0> -0.2924 29 C20 10.9953 -0.1195 -9.8408 C.ar 1 <0> 0.2233 30 C21 11.0664 -0.7321 -11.0791 C.ar 1 <0> -0.2217 31 C22 9.9065 -1.1704 -11.7065 C.ar 1 <0> 0.2011 32 C23 8.6667 -0.9978 -11.1048 C.ar 1 <0> -0.2017 33 C24 8.5725 -0.3856 -9.8674 C.ar 1 <0> 0.2216 34 O6 7.3601 -0.2098 -9.2911 O.3 1 <0> -0.2856 35 O7 9.9860 -1.7729 -12.9195 O.3 1 <0> -0.4897 36 O8 12.1246 0.3121 -9.2263 O.3 1 <0> -0.4794 37 O9 7.8638 2.3119 -8.0783 O.3 1 <0> -0.5251 38 C25 0.1450 1.2519 -4.8784 C.3 1 <0> 0.0859 39 O10 -0.8281 1.2970 -5.9239 O.3 1 <0> -0.5607 40 H5 1.0053 1.8021 0.0021 H 1 <0> 0.0578 41 H6 -0.5445 1.7859 -0.8732 H 1 <0> 0.0558 42 H7 -0.5275 1.7763 0.9067 H 1 <0> 0.1051 43 H8 1.1344 1.2368 -2.0063 H 1 <0> 0.1363 44 H9 2.3175 -2.3124 -4.0537 H 1 <0> 0.1362 45 H10 1.3136 -3.6837 -2.2735 H 1 <0> 0.1427 46 H11 -0.8162 -2.9794 -0.2906 H 1 <0> 0.3905 47 H12 3.2213 2.0599 -8.6027 H 1 <0> 0.1401 48 H13 5.5211 1.4669 -9.2457 H 1 <0> 0.1423 49 H14 5.9709 -0.7547 -5.6338 H 1 <0> 0.1384 50 H15 12.0242 -0.8694 -11.5588 H 1 <0> 0.1463 51 H16 7.7733 -1.3421 -11.6045 H 1 <0> 0.1500 52 H17 10.0920 -2.7330 -12.8756 H 1 <0> 0.4031 53 H18 12.5380 -0.3487 -8.6541 H 1 <0> 0.4032 54 H19 8.4286 3.0634 -7.8517 H 1 <0> 0.3893 55 H20 -0.2624 0.7080 -4.0262 H 1 <0> 0.0748 56 H21 0.3984 2.2673 -4.5739 H 1 <0> 0.0602 57 H22 -1.6536 1.7345 -5.6743 H 1 <0> 0.3864 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 43 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 44 1 14 7 8 ar 15 7 45 1 16 8 9 1 17 9 46 1 18 10 11 1 19 10 21 1 20 10 12 1 21 12 13 1 22 12 14 1 23 12 38 1 24 14 15 1 25 15 20 ar 26 15 16 ar 27 16 17 ar 28 16 47 1 29 17 18 ar 30 17 48 1 31 18 19 ar 32 18 22 1 33 19 20 ar 34 19 49 1 35 20 21 1 36 22 23 1 37 22 34 1 38 22 24 1 39 24 25 1 40 24 26 1 41 24 37 1 42 26 27 2 43 26 28 1 44 28 33 ar 45 28 29 ar 46 29 30 ar 47 29 36 1 48 30 31 ar 49 30 50 1 50 31 32 ar 51 31 35 1 52 32 33 ar 53 32 51 1 54 33 34 1 55 35 52 1 56 36 53 1 57 37 54 1 58 38 39 1 59 38 55 1 60 38 56 1 61 39 57 1 @MOLECULE ZINC02020259 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0478 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.5051 3 C2 0.6897 -0.4778 -1.2066 C.3 1 <0> -0.0445 4 C3 0.7104 -2.0077 -1.2150 C.3 1 <0> 0.0540 5 H1 -0.3122 -2.3849 -1.2073 H 1 <0> 0.1328 6 C4 1.4265 -2.5011 -2.4738 C.3 1 <0> 0.0522 7 H2 0.8513 -2.2156 -3.3546 H 1 <0> 0.1331 8 C5 1.5576 -4.0246 -2.4220 C.3 1 <0> 0.0526 9 H3 0.5661 -4.4760 -2.4586 H 1 <0> 0.1152 10 C6 2.3819 -4.5065 -3.6174 C.3 1 <0> 0.0825 11 H4 3.3733 -4.0551 -3.5808 H 1 <0> 0.1134 12 C7 2.5129 -6.0300 -3.5656 C.3 1 <0> 0.0444 13 O1 3.3782 -6.4697 -4.6144 O.3 1 <0> -0.5646 14 O2 1.7295 -4.1255 -4.8304 O.3 1 <0> -0.5415 15 O3 2.2099 -4.4055 -1.2090 O.3 1 <0> -0.5289 16 O4 2.7272 -1.9132 -2.5433 O.3 1 <0> -0.5399 17 O5 1.4016 -2.4810 -0.0573 O.3 1 <0> -0.5315 18 H5 1.0047 1.8421 0.0024 H 1 <0> 0.1237 19 H6 -0.5450 1.8259 -0.8730 H 1 <0> 0.1242 20 H7 -0.5280 1.8163 0.9069 H 1 <0> 0.1284 21 H8 0.4901 -0.3383 0.8195 H 1 <0> 0.4334 22 H9 0.1625 -0.1167 -2.0897 H 1 <0> 0.1434 23 H10 1.7123 -0.1005 -1.2143 H 1 <0> 0.1410 24 H11 2.9293 -6.3263 -2.6028 H 1 <0> 0.0636 25 H12 1.5299 -6.4837 -3.6914 H 1 <0> 0.0491 26 H13 3.5075 -7.4276 -4.6421 H 1 <0> 0.3870 27 H14 0.8403 -4.4920 -4.9307 H 1 <0> 0.3751 28 H15 3.0992 -4.0391 -1.1087 H 1 <0> 0.3714 29 H16 3.2954 -2.1252 -1.7901 H 1 <0> 0.3722 30 H17 2.3198 -2.1835 0.0016 H 1 <0> 0.3803 31 H18 -0.9445 -0.3533 0.0092 H 1 <0> 0.4306 @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 31 1 8 3 4 1 9 3 22 1 10 3 23 1 11 4 5 1 12 4 6 1 13 4 17 1 14 6 7 1 15 6 8 1 16 6 16 1 17 8 9 1 18 8 10 1 19 8 15 1 20 10 11 1 21 10 12 1 22 10 14 1 23 12 13 1 24 12 24 1 25 12 25 1 26 13 26 1 27 14 27 1 28 15 28 1 29 16 29 1 30 17 30 1 @MOLECULE ZINC02574862 26 28 0 0 0 SMALL USER_CHARGES (4R)-6-fluorospiro[chroman-4,5'-imidazolidine]-2',4'-dione @ATOM 1 C1 1.1727 2.0558 0.0019 C.ar 1 <0> -0.0986 2 C2 1.1515 3.4358 0.0122 C.ar 1 <0> -0.1174 3 C3 -0.0598 4.1179 0.0299 C.ar 1 <0> 0.1506 4 C4 -1.2490 3.4068 0.0326 C.ar 1 <0> -0.1486 5 C5 -1.2232 2.0227 0.0188 C.ar 1 <0> -0.0986 6 C6 -0.0162 1.3468 0.0094 C.ar 1 <0> 0.0728 7 F1 0.0021 -0.0041 0.0020 F 1 <0> -0.1335 8 C7 -2.5754 4.1137 0.0416 C.3 1 <0> 0.1698 9 C8 -2.4090 5.5685 0.4699 C.3 1 <0> -0.1589 10 C9 -1.2350 6.1709 -0.3143 C.3 1 <0> 0.0660 11 O1 -0.0423 5.4763 0.0520 O.3 1 <0> -0.3039 12 C10 -3.5467 3.4023 0.9545 C.2 1 <0> 0.5396 13 O2 -3.4349 3.2226 2.1482 O.2 1 <0> -0.4442 14 N1 -4.5648 3.0093 0.1611 N.am 1 <0> -0.6798 15 C11 -4.3667 3.3732 -1.1118 C.2 1 <0> 0.7062 16 O3 -5.1459 3.1323 -2.0129 O.2 1 <0> -0.5308 17 N2 -3.2072 4.0370 -1.2817 N.am 1 <0> -0.7143 18 H1 2.1158 1.5297 -0.0124 H 1 <0> 0.1504 19 H2 2.0796 3.9881 0.0061 H 1 <0> 0.1506 20 H3 -2.1498 1.4679 0.0200 H 1 <0> 0.1314 21 H4 -3.3211 6.1230 0.2493 H 1 <0> 0.1054 22 H5 -2.1995 5.6152 1.5385 H 1 <0> 0.1089 23 H6 -1.4117 6.0564 -1.3838 H 1 <0> 0.0710 24 H7 -1.1360 7.2286 -0.0706 H 1 <0> 0.1260 25 H8 -5.3440 2.5238 0.4743 H 1 <0> 0.4375 26 H9 -2.8587 4.3942 -2.1135 H 1 <0> 0.4424 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 11 1 7 3 4 ar 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 20 1 12 6 7 1 13 8 17 1 14 8 9 1 15 8 12 1 16 9 10 1 17 9 21 1 18 9 22 1 19 10 11 1 20 10 23 1 21 10 24 1 22 12 13 2 23 12 14 am 24 14 15 am 25 14 25 1 26 15 16 2 27 15 17 am 28 17 26 1 @MOLECULE ZINC19796082 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1092 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1390 3 C3 0.0062 -0.7100 -1.1878 C.ar 1 <0> -0.0757 4 C4 0.0254 -2.1070 -1.1217 C.ar 1 <0> 0.0618 5 N1 0.0390 -2.7109 0.0589 N.ar 1 <0> -0.1967 6 N2 0.0352 -2.0542 1.1617 N.ar 1 <0> -0.2947 7 C5 0.0232 -0.7291 1.1942 C.ar 1 <0> 0.3418 8 N3 0.0257 -0.0628 2.4140 N.pl3 1 <0> -0.7132 9 C6 0.0479 -0.8250 3.6650 C.3 1 <0> 0.1318 10 C7 0.0460 0.1414 4.8511 C.3 1 <0> 0.0439 11 N4 0.0683 -0.6228 6.1054 N.3 1 <0> -0.5320 12 C8 -1.1772 -1.3839 6.2809 C.3 1 <0> 0.0117 13 C9 -1.0874 -2.2100 7.5667 C.3 1 <0> 0.0628 14 O1 -0.8255 -1.3384 8.6700 O.3 1 <0> -0.3850 15 C10 0.3805 -0.5821 8.5325 C.3 1 <0> 0.0628 16 C11 0.3055 0.2605 7.2564 C.3 1 <0> 0.0184 17 C12 0.0301 -2.9107 -2.3683 C.ar 1 <0> -0.0374 18 C13 0.0212 -2.2766 -3.6094 C.ar 1 <0> -0.1054 19 C14 0.0261 -3.0294 -4.7661 C.ar 1 <0> -0.1208 20 C15 0.0393 -4.4108 -4.6953 C.ar 1 <0> -0.1108 21 C16 0.0478 -5.0455 -3.4663 C.ar 1 <0> -0.1213 22 C17 0.0493 -4.3027 -2.3031 C.ar 1 <0> -0.0844 23 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0802 24 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0791 25 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0683 26 H4 -0.0055 -0.1980 -2.1387 H 1 <0> 0.1501 27 H5 0.0127 0.9068 2.4371 H 1 <0> 0.4083 28 H6 -0.8330 -1.4649 3.7162 H 1 <0> 0.0687 29 H7 0.9468 -1.4407 3.6994 H 1 <0> 0.0788 30 H8 0.9269 0.7813 4.7998 H 1 <0> 0.0830 31 H9 -0.8528 0.7571 4.8167 H 1 <0> 0.0419 32 H10 -2.0186 -0.6943 6.3493 H 1 <0> 0.0450 33 H11 -1.3198 -2.0498 5.4297 H 1 <0> 0.0920 34 H12 -2.0302 -2.7316 7.7309 H 1 <0> 0.1004 35 H13 -0.2796 -2.9363 7.4770 H 1 <0> 0.0626 36 H14 0.4992 0.0736 9.3951 H 1 <0> 0.1001 37 H15 1.2309 -1.2611 8.4709 H 1 <0> 0.0619 38 H16 1.2453 0.7950 7.1174 H 1 <0> 0.0883 39 H17 -0.5121 0.9764 7.3405 H 1 <0> 0.0449 40 H18 0.0101 -1.1981 -3.6658 H 1 <0> 0.1243 41 H19 0.0191 -2.5390 -5.7283 H 1 <0> 0.1263 42 H20 0.0428 -4.9959 -5.6030 H 1 <0> 0.1244 43 H21 0.0578 -6.1243 -3.4169 H 1 <0> 0.1269 44 H22 0.0604 -4.7993 -1.3441 H 1 <0> 0.1352 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 26 1 9 4 5 ar 10 4 17 1 11 5 6 ar 12 6 7 ar 13 7 8 1 14 8 9 1 15 8 27 1 16 9 10 1 17 9 28 1 18 9 29 1 19 10 11 1 20 10 30 1 21 10 31 1 22 11 16 1 23 11 12 1 24 12 13 1 25 12 32 1 26 12 33 1 27 13 14 1 28 13 34 1 29 13 35 1 30 14 15 1 31 15 16 1 32 15 36 1 33 15 37 1 34 16 38 1 35 16 39 1 36 17 22 ar 37 17 18 ar 38 18 19 ar 39 18 40 1 40 19 20 ar 41 19 41 1 42 20 21 ar 43 20 42 1 44 21 22 ar 45 21 43 1 46 22 44 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 ZINC12466082 44 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0516 1.3209 1.2621 C.3 1 <0> 0.0307 2 O1 -0.0256 -0.0879 1.0244 O.3 1 <0> -0.3926 3 C2 -1.3186 -0.6734 0.8586 C.3 1 <0> 0.0605 4 C3 -1.1702 -2.1759 0.6112 C.3 1 <0> -0.1238 5 C4 -2.5545 -2.8028 0.4338 C.3 1 <0> -0.1086 6 C5 -2.4061 -4.3053 0.1864 C.3 1 <0> -0.0722 7 C6 -3.7697 -4.9227 0.0116 C.2 1 <0> 0.2024 8 N1 -4.8283 -4.1832 0.0827 N.2 1 <0> -0.3144 9 O2 -6.1121 -4.7797 0.0502 O.3 1 <0> -0.2645 10 C7 -7.1896 -3.8451 0.1371 C.3 1 <0> 0.0390 11 C8 -8.5215 -4.5968 0.0928 C.3 1 <0> 0.0019 12 N2 -8.6453 -5.4446 1.2861 N.4 1 <0> -0.6387 13 C9 -3.8970 -6.3718 -0.2408 C.ar 1 <0> -0.0791 14 C10 -4.8586 -6.8459 -1.1351 C.ar 1 <0> -0.0860 15 C11 -4.9722 -8.2012 -1.3664 C.ar 1 <0> -0.0762 16 C12 -4.1363 -9.0900 -0.7139 C.ar 1 <0> -0.1599 17 C13 -3.1815 -8.6269 0.1739 C.ar 1 <0> -0.0687 18 C14 -3.0527 -7.2737 0.4094 C.ar 1 <0> -0.0852 19 C15 -4.2667 -10.5691 -0.9712 C.3 1 <0> 0.5051 20 F1 -3.4364 -10.9320 -2.0371 F 1 <0> -0.1696 21 F2 -3.8899 -11.2768 0.1753 F 1 <0> -0.1726 22 F3 -5.5947 -10.8716 -1.2906 F 1 <0> -0.1764 23 H1 0.9679 1.6889 1.3769 H 1 <0> 0.0898 24 H2 -0.5263 1.8230 0.4190 H 1 <0> 0.0425 25 H3 -0.6163 1.5256 2.1717 H 1 <0> 0.0420 26 H4 -1.9096 -0.5101 1.7598 H 1 <0> 0.0475 27 H5 -1.8196 -0.2127 0.0072 H 1 <0> 0.0484 28 H6 -0.5792 -2.3392 -0.2900 H 1 <0> 0.0758 29 H7 -0.6692 -2.6366 1.4627 H 1 <0> 0.0750 30 H8 -3.1455 -2.6395 1.3350 H 1 <0> 0.0705 31 H9 -3.0555 -2.3421 -0.4176 H 1 <0> 0.0725 32 H10 -1.8151 -4.4685 -0.7148 H 1 <0> 0.1062 33 H11 -1.9051 -4.7660 1.0378 H 1 <0> 0.1065 34 H12 -7.1158 -3.2915 1.0731 H 1 <0> 0.0835 35 H13 -7.1365 -3.1504 -0.7011 H 1 <0> 0.1055 36 H14 -9.3426 -3.8802 0.0695 H 1 <0> 0.1539 37 H15 -8.5576 -5.2199 -0.8008 H 1 <0> 0.1420 38 H16 -9.5236 -5.9403 1.2570 H 1 <0> 0.4398 39 H17 -7.8853 -6.1079 1.3077 H 1 <0> 0.4397 40 H18 -5.5122 -6.1533 -1.6445 H 1 <0> 0.1375 41 H19 -5.7156 -8.5693 -2.0579 H 1 <0> 0.1420 42 H20 -2.5327 -9.3261 0.6804 H 1 <0> 0.1469 43 H21 -2.3036 -6.9132 1.0988 H 1 <0> 0.1456 44 H22 -8.6119 -4.8678 2.1134 H 1 <0> 0.4359 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 3 4 1 7 3 26 1 8 3 27 1 9 4 5 1 10 4 28 1 11 4 29 1 12 5 6 1 13 5 30 1 14 5 31 1 15 6 7 1 16 6 32 1 17 6 33 1 18 7 8 2 19 7 13 1 20 8 9 1 21 9 10 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 38 1 29 12 39 1 30 12 44 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 19 1 39 17 18 ar 40 17 42 1 41 18 43 1 42 19 20 1 43 19 21 1 44 19 22 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 ZINC19796018 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4198 1.5427 -0.3189 C.3 1 <0> -0.0460 2 N1 0.3483 0.0770 -0.2501 N.4 1 <0> -0.3882 3 C2 0.9695 -0.5001 -1.4494 C.3 1 <0> -0.0028 4 C3 0.8785 -2.0264 -1.3871 C.3 1 <0> 0.0253 5 N2 1.5651 -2.5063 -0.1795 N.3 1 <0> -0.5378 6 C4 0.9698 -1.9174 1.0283 C.3 1 <0> 0.0200 7 C5 1.0601 -0.3920 0.9461 C.3 1 <0> -0.0028 8 C6 1.5486 -3.9737 -0.1127 C.3 1 <0> 0.0566 9 C7 2.4761 -4.4435 1.0098 C.3 1 <0> -0.1485 10 C8 2.4590 -5.9719 1.0794 C.3 1 <0> 0.1127 11 N3 3.3471 -6.4217 2.1542 N.pl3 1 <0> -0.5620 12 C9 2.7946 -6.5759 3.4230 C.ar 1 <0> 0.1908 13 C10 1.6440 -5.8632 3.7446 C.ar 1 <0> -0.1629 14 C11 1.0659 -5.9969 4.9925 C.ar 1 <0> -0.0806 15 C12 1.6270 -6.8404 5.9324 C.ar 1 <0> -0.1324 16 C13 2.7717 -7.5524 5.6245 C.ar 1 <0> -0.0549 17 C14 3.3587 -7.4217 4.3739 C.ar 1 <0> -0.1532 18 S1 4.8221 -8.3291 4.0032 S.3 1 <0> 0.0341 19 C15 5.4783 -7.5177 2.5841 C.ar 1 <0> -0.1509 20 C16 4.6781 -6.6680 1.8281 C.ar 1 <0> 0.2040 21 C17 5.2220 -6.0404 0.7126 C.ar 1 <0> -0.1559 22 C18 6.5395 -6.2660 0.3570 C.ar 1 <0> 0.0031 23 C19 7.3266 -7.1182 1.1092 C.ar 1 <0> -0.1245 24 C20 6.7994 -7.7361 2.2222 C.ar 1 <0> -0.0442 25 Cl1 7.2069 -5.4764 -1.0375 Cl 1 <0> -0.0567 26 H1 1.4632 1.8534 -0.3717 H 1 <0> 0.1233 27 H2 -0.1084 1.8909 -1.2065 H 1 <0> 0.1247 28 H3 -0.0424 1.9712 0.5704 H 1 <0> 0.1245 29 H4 0.4486 -0.1410 -2.3370 H 1 <0> 0.1366 30 H5 2.0164 -0.2002 -1.4964 H 1 <0> 0.1379 31 H6 -0.1687 -2.3272 -1.3539 H 1 <0> 0.0615 32 H7 1.3526 -2.4553 -2.2699 H 1 <0> 0.1246 33 H8 -0.0759 -2.2164 1.1013 H 1 <0> 0.0618 34 H9 1.5106 -2.2668 1.9078 H 1 <0> 0.1240 35 H10 2.1065 -0.0927 0.8869 H 1 <0> 0.1378 36 H11 0.6063 0.0473 1.8345 H 1 <0> 0.1361 37 H12 0.5336 -4.3170 0.0871 H 1 <0> 0.0510 38 H13 1.8908 -4.3846 -1.0625 H 1 <0> 0.0928 39 H14 3.4912 -4.1003 0.8100 H 1 <0> 0.0866 40 H15 2.1340 -4.0327 1.9597 H 1 <0> 0.0746 41 H16 1.4440 -6.3151 1.2792 H 1 <0> 0.0879 42 H17 2.8011 -6.3827 0.1295 H 1 <0> 0.0892 43 H18 1.2005 -5.2017 3.0152 H 1 <0> 0.1264 44 H19 0.1727 -5.4399 5.2342 H 1 <0> 0.1300 45 H20 1.1721 -6.9432 6.9065 H 1 <0> 0.1347 46 H21 3.2101 -8.2117 6.3592 H 1 <0> 0.1369 47 H22 4.6127 -5.3731 0.1211 H 1 <0> 0.1409 48 H23 8.3547 -7.2934 0.8286 H 1 <0> 0.1453 49 H24 7.4156 -8.4014 2.8089 H 1 <0> 0.1459 50 H25 -0.6177 -0.2104 -0.2007 H 1 <0> 0.4224 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 7 1 6 2 3 1 7 2 50 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 8 1 16 6 7 1 17 6 33 1 18 6 34 1 19 7 35 1 20 7 36 1 21 8 9 1 22 8 37 1 23 8 38 1 24 9 10 1 25 9 39 1 26 9 40 1 27 10 11 1 28 10 41 1 29 10 42 1 30 11 20 1 31 11 12 1 32 12 17 ar 33 12 13 ar 34 13 14 ar 35 13 43 1 36 14 15 ar 37 14 44 1 38 15 16 ar 39 15 45 1 40 16 17 ar 41 16 46 1 42 17 18 1 43 18 19 1 44 19 24 ar 45 19 20 ar 46 20 21 ar 47 21 22 ar 48 21 47 1 49 22 23 ar 50 22 25 1 51 23 24 ar 52 23 48 1 53 24 49 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 ZINC12503300 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5871 1.4364 -0.4496 C.3 1 <0> 0.0150 2 O1 0.5213 0.0101 -0.3909 O.3 1 <0> -0.2741 3 C2 1.1292 -0.5919 0.6627 C.ar 1 <0> 0.2321 4 C3 1.7671 0.1723 1.6175 C.ar 1 <0> -0.2354 5 C4 2.3901 -0.4430 2.6979 C.ar 1 <0> 0.1591 6 C5 2.3735 -1.8456 2.8233 C.ar 1 <0> -0.0631 7 C6 1.7269 -2.6167 1.8552 C.ar 1 <0> 0.0495 8 C7 1.1021 -1.9940 0.7813 C.ar 1 <0> -0.1793 9 C8 0.4136 -2.8052 -0.2399 C.2 1 <0> 0.5770 10 O2 -0.1296 -2.2624 -1.1828 O.2 1 <0> -0.4982 11 N1 0.3865 -4.1480 -0.1282 N.am 1 <0> -0.7347 12 C9 -0.2974 -4.9538 -1.1427 C.3 1 <0> 0.1050 13 C10 -0.0742 -6.4389 -0.8501 C.3 1 <0> 0.0086 14 H1 -0.4145 -6.6732 0.1585 H 1 <0> 0.1471 15 C11 1.4236 -6.7825 -0.9920 C.3 1 <0> -0.1400 16 C12 1.3990 -8.1874 -1.6498 C.3 1 <0> -0.1416 17 C13 0.1717 -8.0722 -2.5879 C.3 1 <0> -0.0084 18 N2 -0.8088 -7.2592 -1.8306 N.4 1 <0> -0.3816 19 C14 -1.5457 -6.3853 -2.7531 C.3 1 <0> 0.0177 20 C15 -2.3695 -7.2275 -3.6929 C.2 1 <0> -0.2374 21 C16 -3.6597 -7.0243 -3.7944 C.2 1 <0> -0.1016 22 N3 3.0481 -2.1623 3.9553 N.2 1 <0> -0.1971 23 N4 3.4734 -1.0938 4.5313 N.2 1 <0> 0.0136 24 N5 3.0884 0.0277 3.7830 N.pl3 1 <0> -0.4976 25 H2 3.2783 0.9558 3.9912 H 1 <0> 0.4538 26 H3 1.6299 1.7504 -0.4945 H 1 <0> 0.0634 27 H4 0.0631 1.7880 -1.3384 H 1 <0> 0.1114 28 H5 0.1185 1.8586 0.4393 H 1 <0> 0.0634 29 H6 1.7831 1.2483 1.5259 H 1 <0> 0.1503 30 H7 1.7093 -3.6930 1.9426 H 1 <0> 0.1485 31 H8 0.8199 -4.5810 0.6239 H 1 <0> 0.4050 32 H9 -1.3651 -4.7357 -1.1208 H 1 <0> 0.0907 33 H10 0.1024 -4.7135 -2.1278 H 1 <0> 0.0955 34 H11 1.9246 -6.0626 -1.6391 H 1 <0> 0.1041 35 H12 1.9039 -6.8231 -0.0144 H 1 <0> 0.1164 36 H13 2.3105 -8.3676 -2.2197 H 1 <0> 0.1193 37 H14 1.2474 -8.9660 -0.9022 H 1 <0> 0.1008 38 H15 0.4483 -7.5693 -3.5146 H 1 <0> 0.1336 39 H16 -0.2386 -9.0597 -2.7989 H 1 <0> 0.1370 40 H17 -2.2027 -5.7277 -2.1839 H 1 <0> 0.1354 41 H18 -0.8397 -5.7852 -3.3272 H 1 <0> 0.1385 42 H19 -1.8962 -7.9985 -4.2827 H 1 <0> 0.1335 43 H20 -4.1330 -6.2533 -3.2046 H 1 <0> 0.1118 44 H21 -4.2500 -7.6279 -4.4679 H 1 <0> 0.1234 45 H22 -1.4559 -7.8655 -1.3491 H 1 <0> 0.4298 @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 24 1 11 5 6 ar 12 6 7 ar 13 6 22 1 14 7 8 ar 15 7 30 1 16 8 9 1 17 9 10 2 18 9 11 am 19 11 12 1 20 11 31 1 21 12 13 1 22 12 32 1 23 12 33 1 24 13 14 1 25 13 18 1 26 13 15 1 27 15 16 1 28 15 34 1 29 15 35 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 45 1 38 19 20 1 39 19 40 1 40 19 41 1 41 20 21 2 42 20 42 1 43 21 43 1 44 21 44 1 45 22 23 2 46 23 24 1 47 24 25 1 @MOLECULE ZINC03875376 92 93 0 0 0 SMALL USER_CHARGES trimethyl-[3-[methyl-[10-[methyl-(3-trimethylammoniophenoxy)carbonyl-amino]decyl]carbamoyl]oxyphenyl]-ammonium @ATOM 1 C1 -4.1904 -13.9590 5.9428 C.3 1 <0> 0.0731 2 N1 -2.9632 -13.1590 5.9297 N.am 1 <0> -0.5858 3 C2 -3.0423 -11.6961 5.9382 C.3 1 <0> 0.1273 4 C3 -3.0900 -11.1795 4.4989 C.3 1 <0> -0.1383 5 C4 -3.1727 -9.6518 4.5078 C.3 1 <0> -0.1166 6 C5 -3.2204 -9.1352 3.0684 C.3 1 <0> -0.1196 7 C6 -3.3030 -7.6075 3.0774 C.3 1 <0> -0.1200 8 C7 -3.3507 -7.0909 1.6380 C.3 1 <0> -0.1216 9 C8 -3.4334 -5.5631 1.6469 C.3 1 <0> -0.1179 10 C9 -3.4811 -5.0466 0.2076 C.3 1 <0> -0.1184 11 C10 -3.5637 -3.5188 0.2165 C.3 1 <0> -0.1357 12 C11 -3.6114 -3.0022 -1.2229 C.3 1 <0> 0.1255 13 N2 -3.6906 -1.5394 -1.2143 N.am 1 <0> -0.5859 14 C12 -4.9969 -0.8766 -1.1927 C.3 1 <0> 0.0737 15 C13 -2.5616 -0.8034 -1.2264 C.2 1 <0> 0.6457 16 O1 -1.4780 -1.3531 -1.2443 O.2 1 <0> -0.5496 17 O2 -2.6343 0.5414 -1.2185 O.3 1 <0> -0.3007 18 C14 -1.4666 1.2235 -1.3570 C.ar 1 <0> 0.1376 19 C15 -0.7975 1.2160 -2.5723 C.ar 1 <0> -0.0780 20 C16 0.3862 1.9141 -2.7120 C.ar 1 <0> -0.0754 21 C17 0.9071 2.6157 -1.6403 C.ar 1 <0> -0.0961 22 C18 0.2447 2.6208 -0.4269 C.ar 1 <0> -0.0290 23 C19 -0.9397 1.9240 -0.2821 C.ar 1 <0> -0.0968 24 N3 0.7733 3.3318 0.6545 N.4 1 <0> -0.2093 25 C20 2.0266 3.9813 0.2478 C.3 1 <0> -0.0511 26 C21 -0.1898 4.3534 1.0867 C.3 1 <0> -0.0467 27 C22 1.0387 2.4079 1.7653 C.3 1 <0> -0.0459 28 C23 -1.7614 -13.7687 5.9098 C.2 1 <0> 0.6458 29 O3 -0.7435 -13.1051 5.8989 O.2 1 <0> -0.5535 30 O4 -1.6887 -15.1135 5.9019 O.3 1 <0> -0.2979 31 C24 -0.4508 -15.6652 6.0074 C.ar 1 <0> 0.1368 32 C25 0.1151 -16.3155 4.9203 C.ar 1 <0> -0.0730 33 C26 1.3746 -16.8720 5.0288 C.ar 1 <0> -0.0763 34 C27 2.0678 -16.7892 6.2225 C.ar 1 <0> -0.0970 35 C28 1.5041 -16.1459 7.3087 C.ar 1 <0> -0.0270 36 C29 0.2463 -15.5840 7.2038 C.ar 1 <0> -0.1015 37 N4 2.2072 -16.0644 8.5142 N.4 1 <0> -0.2100 38 C30 1.4348 -16.7215 9.5770 C.3 1 <0> -0.0464 39 C31 3.5073 -16.7327 8.3690 C.3 1 <0> -0.0510 40 C32 2.4184 -14.6532 8.8634 C.3 1 <0> -0.0451 41 H1 -4.5091 -14.1522 4.9184 H 1 <0> 0.0669 42 H2 -4.0016 -14.9056 6.4492 H 1 <0> 0.0798 43 H3 -4.9735 -13.4145 6.4704 H 1 <0> 0.0842 44 H4 -2.1662 -11.2878 6.4419 H 1 <0> 0.0891 45 H5 -3.9433 -11.3841 6.4663 H 1 <0> 0.0929 46 H6 -3.9662 -11.5879 3.9951 H 1 <0> 0.0689 47 H7 -2.1890 -11.4916 3.9708 H 1 <0> 0.0671 48 H8 -2.2965 -9.2435 5.0115 H 1 <0> 0.0644 49 H9 -4.0737 -9.3398 5.0359 H 1 <0> 0.0662 50 H10 -4.0965 -9.5435 2.5647 H 1 <0> 0.0633 51 H11 -2.3193 -9.4473 2.5403 H 1 <0> 0.0613 52 H12 -2.4269 -7.1992 3.5811 H 1 <0> 0.0603 53 H13 -4.2041 -7.2954 3.6054 H 1 <0> 0.0623 54 H14 -4.2269 -7.4992 1.1343 H 1 <0> 0.0633 55 H15 -2.4497 -7.4029 1.1099 H 1 <0> 0.0616 56 H16 -2.5572 -5.1548 2.1506 H 1 <0> 0.0599 57 H17 -4.3344 -5.2511 2.1750 H 1 <0> 0.0622 58 H18 -4.3572 -5.4549 -0.2961 H 1 <0> 0.0672 59 H19 -2.5801 -5.3586 -0.3205 H 1 <0> 0.0660 60 H20 -2.6876 -3.1105 0.7202 H 1 <0> 0.0654 61 H21 -4.4648 -3.2068 0.7446 H 1 <0> 0.0673 62 H22 -4.4876 -3.4105 -1.7266 H 1 <0> 0.0937 63 H23 -2.7104 -3.3143 -1.7509 H 1 <0> 0.0914 64 H24 -5.3352 -0.7070 -2.2149 H 1 <0> 0.0677 65 H25 -5.7163 -1.5085 -0.6719 H 1 <0> 0.0835 66 H26 -4.9110 0.0789 -0.6751 H 1 <0> 0.0786 67 H27 -1.2040 0.6685 -3.4098 H 1 <0> 0.1501 68 H28 0.9051 1.9122 -3.6592 H 1 <0> 0.1590 69 H29 1.8327 3.1609 -1.7515 H 1 <0> 0.1574 70 H30 -1.4566 1.9280 0.6662 H 1 <0> 0.1508 71 H31 1.8297 4.6668 -0.5765 H 1 <0> 0.1270 72 H32 2.4388 4.5357 1.0909 H 1 <0> 0.1307 73 H33 2.7412 3.2233 -0.0729 H 1 <0> 0.1263 74 H34 -1.1197 3.8715 1.3885 H 1 <0> 0.1205 75 H35 0.2224 4.9078 1.9298 H 1 <0> 0.1289 76 H36 -0.3866 5.0389 0.2624 H 1 <0> 0.1250 77 H37 1.7533 1.6499 1.4447 H 1 <0> 0.1241 78 H38 1.4509 2.9623 2.6085 H 1 <0> 0.1287 79 H39 0.1087 1.9260 2.0671 H 1 <0> 0.1195 80 H40 -0.4274 -16.3837 3.9889 H 1 <0> 0.1552 81 H41 1.8169 -17.3753 4.1818 H 1 <0> 0.1607 82 H42 3.0510 -17.2282 6.3066 H 1 <0> 0.1575 83 H43 -0.1936 -15.0815 8.0525 H 1 <0> 0.1461 84 H44 1.2781 -17.7686 9.3179 H 1 <0> 0.1252 85 H45 1.9830 -16.6579 10.5170 H 1 <0> 0.1291 86 H46 0.4701 -16.2256 9.6847 H 1 <0> 0.1191 87 H47 4.0805 -16.2451 7.5805 H 1 <0> 0.1263 88 H48 4.0555 -16.6691 9.3090 H 1 <0> 0.1306 89 H49 3.3506 -17.7798 8.1099 H 1 <0> 0.1270 90 H50 1.4537 -14.1573 8.9711 H 1 <0> 0.1193 91 H51 2.9666 -14.5896 9.8034 H 1 <0> 0.1284 92 H52 2.9915 -14.1656 8.0748 H 1 <0> 0.1244 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 2 28 am 7 3 4 1 8 3 44 1 9 3 45 1 10 4 5 1 11 4 46 1 12 4 47 1 13 5 6 1 14 5 48 1 15 5 49 1 16 6 7 1 17 6 50 1 18 6 51 1 19 7 8 1 20 7 52 1 21 7 53 1 22 8 9 1 23 8 54 1 24 8 55 1 25 9 10 1 26 9 56 1 27 9 57 1 28 10 11 1 29 10 58 1 30 10 59 1 31 11 12 1 32 11 60 1 33 11 61 1 34 12 13 1 35 12 62 1 36 12 63 1 37 13 14 1 38 13 15 am 39 14 64 1 40 14 65 1 41 14 66 1 42 15 16 2 43 15 17 1 44 17 18 1 45 18 23 ar 46 18 19 ar 47 19 20 ar 48 19 67 1 49 20 21 ar 50 20 68 1 51 21 22 ar 52 21 69 1 53 22 23 ar 54 22 24 1 55 23 70 1 56 24 25 1 57 24 26 1 58 24 27 1 59 25 71 1 60 25 72 1 61 25 73 1 62 26 74 1 63 26 75 1 64 26 76 1 65 27 77 1 66 27 78 1 67 27 79 1 68 28 29 2 69 28 30 1 70 30 31 1 71 31 36 ar 72 31 32 ar 73 32 33 ar 74 32 80 1 75 33 34 ar 76 33 81 1 77 34 35 ar 78 34 82 1 79 35 36 ar 80 35 37 1 81 36 83 1 82 37 38 1 83 37 39 1 84 37 40 1 85 38 84 1 86 38 85 1 87 38 86 1 88 39 87 1 89 39 88 1 90 39 89 1 91 40 90 1 92 40 91 1 93 40 92 1 @MOLECULE ZINC12503303 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0146 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2731 3 C2 0.6250 -0.6175 1.0401 C.ar 1 <0> 0.2323 4 C3 1.1972 0.1377 2.0426 C.ar 1 <0> -0.2327 5 C4 1.8354 -0.4894 3.1072 C.ar 1 <0> 0.1596 6 C5 1.9012 -1.8948 3.1681 C.ar 1 <0> -0.0631 7 C6 1.3211 -2.6568 2.1519 C.ar 1 <0> 0.0437 8 C7 0.6805 -2.0228 1.0941 C.ar 1 <0> -0.1780 9 C8 0.0619 -2.8247 0.0221 C.2 1 <0> 0.5747 10 O2 -0.4950 -2.2717 -0.9067 O.2 1 <0> -0.4843 11 N1 0.1139 -4.1706 0.0718 N.am 1 <0> -0.7570 12 C9 -0.5006 -4.9672 -0.9931 C.3 1 <0> 0.1014 13 C10 -0.3010 -6.4549 -0.6970 C.3 1 <0> 0.0101 14 H1 -0.8502 -6.7306 0.2033 H 1 <0> 0.1480 15 C11 -0.7935 -7.2987 -1.8915 C.3 1 <0> -0.1314 16 C12 0.5118 -7.5840 -2.6798 C.3 1 <0> -0.1438 17 C13 1.5418 -7.7405 -1.5334 C.3 1 <0> -0.0078 18 N2 1.1339 -6.7424 -0.5169 N.4 1 <0> -0.3947 19 C14 1.3650 -7.2811 0.8301 C.3 1 <0> 0.0283 20 C15 2.8448 -7.4580 1.0533 C.2 1 <0> -0.2419 21 C16 3.4233 -6.8964 2.0858 C.2 1 <0> -0.0992 22 N3 2.5720 -2.2235 4.2989 N.2 1 <0> -0.2001 23 N4 2.9209 -1.1597 4.9322 N.2 1 <0> 0.0163 24 N5 2.4831 -0.0293 4.2276 N.pl3 1 <0> -0.4961 25 H2 2.6126 0.8977 4.4820 H 1 <0> 0.4548 26 H3 1.0053 1.8021 0.0021 H 1 <0> 0.0640 27 H4 -0.5445 1.7859 -0.8732 H 1 <0> 0.1130 28 H5 -0.5275 1.7763 0.9067 H 1 <0> 0.0642 29 H6 1.1498 1.2158 2.0005 H 1 <0> 0.1516 30 H7 1.3668 -3.7352 2.1897 H 1 <0> 0.1407 31 H8 0.5581 -4.6117 0.8127 H 1 <0> 0.3915 32 H9 -1.5669 -4.7465 -1.0428 H 1 <0> 0.1177 33 H10 -0.0337 -4.7207 -1.9467 H 1 <0> 0.0987 34 H11 -1.2461 -8.2282 -1.5461 H 1 <0> 0.1075 35 H12 -1.4957 -6.7303 -2.5014 H 1 <0> 0.1188 36 H13 0.4264 -8.5050 -3.2563 H 1 <0> 0.1208 37 H14 0.7700 -6.7440 -3.3247 H 1 <0> 0.1002 38 H15 1.4949 -8.7462 -1.1157 H 1 <0> 0.1351 39 H16 2.5474 -7.5252 -1.8947 H 1 <0> 0.1350 40 H17 0.9659 -6.5889 1.5716 H 1 <0> 0.1247 41 H18 0.8652 -8.2449 0.9266 H 1 <0> 0.1392 42 H19 3.4285 -8.0478 0.3620 H 1 <0> 0.1350 43 H20 2.8396 -6.3066 2.7771 H 1 <0> 0.1134 44 H21 4.4838 -7.0232 2.2458 H 1 <0> 0.1248 45 H22 1.6679 -5.8950 -0.6387 H 1 <0> 0.4234 @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 24 1 11 5 6 ar 12 6 7 ar 13 6 22 1 14 7 8 ar 15 7 30 1 16 8 9 1 17 9 10 2 18 9 11 am 19 11 12 1 20 11 31 1 21 12 13 1 22 12 32 1 23 12 33 1 24 13 14 1 25 13 18 1 26 13 15 1 27 15 16 1 28 15 34 1 29 15 35 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 45 1 38 19 20 1 39 19 40 1 40 19 41 1 41 20 21 2 42 20 42 1 43 21 43 1 44 21 44 1 45 22 23 2 46 23 24 1 47 24 25 1 @MOLECULE ZINC04097305 62 66 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.7155 1.7622 -0.2627 C.3 1 <0> -0.1572 2 C2 -0.9990 0.2605 -0.1887 C.3 1 <0> -0.0413 3 C3 -2.3290 0.0061 0.4981 C.3 1 <0> -0.1339 4 C4 -2.2706 0.6952 1.8704 C.3 1 <0> 0.1124 5 H1 -3.2027 0.5067 2.4030 H 1 <0> 0.0646 6 C5 -1.1051 0.1810 2.7096 C.3 1 <0> -0.0557 7 H2 -1.2720 -0.8689 2.9500 H 1 <0> 0.0907 8 C6 0.2339 0.3234 1.9682 C.3 1 <0> -0.0755 9 H3 0.4379 1.3769 1.7771 H 1 <0> 0.1072 10 C7 0.0886 -0.4581 0.6536 C.3 1 <0> -0.0770 11 H4 -0.2137 -1.4879 0.8439 H 1 <0> 0.0885 12 C8 1.3095 -0.4409 -0.2602 C.3 1 <0> -0.1335 13 C9 0.7456 -0.4526 -1.7004 C.3 1 <0> 0.0695 14 H5 1.1362 0.3735 -2.2948 H 1 <0> 0.1226 15 C10 -0.8080 -0.3889 -1.5643 C.3 1 <0> 0.0466 16 O1 -1.1907 -1.7739 -1.4899 O.3 1 <0> -0.3413 17 C11 -0.1847 -2.5219 -2.1785 C.3 1 <0> 0.2486 18 O2 1.0182 -1.7215 -2.3075 O.3 1 <0> -0.3632 19 C12 -0.6924 -2.8974 -3.5721 C.3 1 <0> -0.1757 20 C13 0.1325 -3.7953 -1.3919 C.3 1 <0> -0.1545 21 C14 -1.4791 0.3706 -2.6796 C.2 1 <0> 0.3634 22 O3 -0.8752 1.2324 -3.2719 O.2 1 <0> -0.4074 23 C15 -2.9038 0.0547 -3.0556 C.3 1 <0> 0.0323 24 O4 -3.3504 0.9793 -4.0494 O.3 1 <0> -0.5544 25 C16 1.3572 -0.2734 2.8183 C.3 1 <0> -0.1395 26 C17 1.4997 0.5238 4.1189 C.3 1 <0> 0.1236 27 H6 1.8147 1.5427 3.8934 H 1 <0> 0.1054 28 C18 0.1487 0.5462 4.8090 C.2 1 <0> -0.0720 29 C19 0.0702 0.1792 6.0804 C.2 1 <0> -0.2033 30 C20 -1.2257 0.1677 6.7768 C.2 1 <0> 0.4077 31 O5 -1.2968 -0.1325 7.9539 O.2 1 <0> -0.4512 32 C21 -2.4347 0.5282 6.0172 C.2 1 <0> -0.2186 33 C22 -2.3317 0.8977 4.7503 C.2 1 <0> -0.0640 34 C23 -1.0192 0.9875 4.0087 C.3 1 <0> -0.0034 35 C24 -0.7922 2.4534 3.6337 C.3 1 <0> -0.1389 36 F1 2.4446 -0.0901 4.9481 F 1 <0> -0.1995 37 O6 -2.1200 2.1033 1.6790 O.3 1 <0> -0.5467 38 H7 0.1389 1.9389 -0.9160 H 1 <0> 0.0508 39 H8 -1.5897 2.2779 -0.6603 H 1 <0> 0.0555 40 H9 -0.4939 2.1397 0.7356 H 1 <0> 0.1124 41 H10 -3.1400 0.4285 -0.0952 H 1 <0> 0.0711 42 H11 -2.4813 -1.0655 0.6269 H 1 <0> 0.0875 43 H12 1.8945 0.4631 -0.0913 H 1 <0> 0.0838 44 H13 1.9224 -1.3256 -0.0877 H 1 <0> 0.0870 45 H14 -0.8328 -1.9927 -4.1636 H 1 <0> 0.0597 46 H15 0.0363 -3.5428 -4.0626 H 1 <0> 0.0800 47 H16 -1.6425 -3.4243 -3.4829 H 1 <0> 0.0793 48 H17 -0.7700 -4.3995 -1.2994 H 1 <0> 0.0770 49 H18 0.8991 -4.3652 -1.9169 H 1 <0> 0.0795 50 H19 0.4943 -3.5283 -0.3989 H 1 <0> 0.0683 51 H20 -2.9587 -0.9593 -3.4518 H 1 <0> 0.0859 52 H21 -3.5388 0.1348 -2.1733 H 1 <0> 0.0822 53 H22 -4.2615 0.8353 -4.3395 H 1 <0> 0.3879 54 H23 1.1219 -1.3114 3.0531 H 1 <0> 0.0809 55 H24 2.2940 -0.2313 2.2626 H 1 <0> 0.0879 56 H25 0.9649 -0.1142 6.6093 H 1 <0> 0.1452 57 H26 -3.4036 0.4909 6.4928 H 1 <0> 0.1405 58 H27 -3.2386 1.1490 4.2205 H 1 <0> 0.1300 59 H28 -1.7367 2.8990 3.3215 H 1 <0> 0.0999 60 H29 -0.4036 2.9934 4.4972 H 1 <0> 0.0473 61 H30 -0.0746 2.5122 2.8153 H 1 <0> 0.0732 62 H31 -2.8410 2.5118 1.1807 H 1 <0> 0.3719 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 10 1 6 2 15 1 7 2 3 1 8 3 4 1 9 3 41 1 10 3 42 1 11 4 5 1 12 4 6 1 13 4 37 1 14 6 7 1 15 6 34 1 16 6 8 1 17 8 9 1 18 8 10 1 19 8 25 1 20 10 11 1 21 10 12 1 22 12 13 1 23 12 43 1 24 12 44 1 25 13 14 1 26 13 18 1 27 13 15 1 28 15 16 1 29 15 21 1 30 16 17 1 31 17 18 1 32 17 19 1 33 17 20 1 34 19 45 1 35 19 46 1 36 19 47 1 37 20 48 1 38 20 49 1 39 20 50 1 40 21 22 2 41 21 23 1 42 23 24 1 43 23 51 1 44 23 52 1 45 24 53 1 46 25 26 1 47 25 54 1 48 25 55 1 49 26 27 1 50 26 28 1 51 26 36 1 52 28 34 1 53 28 29 2 54 29 30 1 55 29 56 1 56 30 31 2 57 30 32 1 58 32 33 2 59 32 57 1 60 33 34 1 61 33 58 1 62 34 35 1 63 35 59 1 64 35 60 1 65 35 61 1 66 37 62 1 @MOLECULE ZINC03831485 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3849 0.0097 C.ar 1 <0> -0.2314 2 C2 1.1707 2.0901 0.0021 C.ar 1 <0> 0.0269 3 C3 2.3774 1.4150 -0.0135 C.ar 1 <0> -0.7302 4 C4 2.3998 0.0323 -0.0216 C.ar 1 <0> 0.0286 5 C5 1.2161 -0.6790 -0.0141 C.ar 1 <0> -0.2241 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.2774 7 N1 -1.1970 -0.7204 0.0101 N.pl3 1 <0> -0.6879 8 C7 -1.1752 -2.1852 0.0020 C.3 1 <0> -0.3005 9 S1 -1.2983 -2.8012 1.7038 S.o 1 <0> 1.4452 10 O1 -2.5760 -2.2893 2.2243 O.2 1 <0> -1.0031 11 O2 -1.5157 -4.2521 1.5906 O.3 1 <0> -1.0106 12 S2 3.8900 2.3186 -0.0237 S.o2 1 <0> 2.5954 13 O3 4.8718 1.4608 -0.5889 O.2 1 <0> -0.9594 14 O4 3.5946 3.5990 -0.5647 O.2 1 <0> -0.9640 15 C8 4.3540 2.5768 1.6564 C.ar 1 <0> -0.7295 16 C9 3.9163 3.7039 2.3276 C.ar 1 <0> 0.0270 17 C10 4.2777 3.9091 3.6446 C.ar 1 <0> -0.2303 18 C11 5.0818 2.9817 4.2951 C.ar 1 <0> 0.2788 19 C12 5.5197 1.8506 3.6180 C.ar 1 <0> -0.2220 20 C13 5.1502 1.6490 2.3026 C.ar 1 <0> 0.0290 21 N2 5.4496 3.1864 5.6269 N.pl3 1 <0> -0.6892 22 C14 6.2976 2.2073 6.3114 C.3 1 <0> -0.3024 23 S3 8.0314 2.7298 6.2048 S.o 1 <0> 1.4414 24 O5 8.1873 4.0459 6.8443 O.2 1 <0> -1.0025 25 O6 8.7804 1.8166 7.0825 O.3 1 <0> -1.0084 26 H1 -0.9589 1.9127 0.0260 H 1 <0> 0.1217 27 H2 1.1567 3.1700 0.0080 H 1 <0> 0.1318 28 H3 3.3440 -0.4918 -0.0341 H 1 <0> 0.1363 29 H4 1.2342 -1.7588 -0.0212 H 1 <0> 0.1352 30 H5 -2.0441 -0.2480 0.0210 H 1 <0> 0.3994 31 H6 -2.0173 -2.5579 -0.5811 H 1 <0> 0.0570 32 H7 -0.2429 -2.5323 -0.4435 H 1 <0> 0.0897 33 H8 3.2915 4.4246 1.8211 H 1 <0> 0.1311 34 H9 3.9359 4.7897 4.1681 H 1 <0> 0.1219 35 H10 6.1452 1.1279 4.1207 H 1 <0> 0.1363 36 H11 5.4866 0.7676 1.7769 H 1 <0> 0.1363 37 H12 5.1435 3.9767 6.0987 H 1 <0> 0.3988 38 H13 6.0022 2.1398 7.3584 H 1 <0> 0.0561 39 H14 6.1821 1.2325 5.8377 H 1 <0> 0.0942 @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 12 1 8 4 5 ar 9 4 28 1 10 5 6 ar 11 5 29 1 12 6 7 1 13 7 8 1 14 7 30 1 15 8 9 1 16 8 31 1 17 8 32 1 18 9 10 2 19 9 11 1 20 12 13 2 21 12 14 2 22 12 15 1 23 15 20 ar 24 15 16 ar 25 16 17 ar 26 16 33 1 27 17 18 ar 28 17 34 1 29 18 19 ar 30 18 21 1 31 19 20 ar 32 19 35 1 33 20 36 1 34 21 22 1 35 21 37 1 36 22 23 1 37 22 38 1 38 22 39 1 39 23 24 2 40 23 25 1 @MOLECULE ZINC28248877 50 52 0 0 0 SMALL USER_CHARGES 1-(2-diethylaminoethylamino)-4-methyl-thioxanthen-9-one @ATOM 1 C1 1.2905 2.7919 1.9965 C.3 1 <0> -0.1925 2 C2 0.1164 1.8269 2.1725 C.3 1 <0> -0.0210 3 N1 -0.7259 1.8559 0.9693 N.4 1 <0> -0.3963 4 C3 -1.3266 3.1829 0.7790 C.3 1 <0> -0.0122 5 C4 -2.3013 3.4703 1.9228 C.3 1 <0> -0.1917 6 C5 0.0376 1.4485 -0.2177 C.3 1 <0> -0.0244 7 C6 0.4359 -0.0230 -0.0876 C.3 1 <0> 0.0856 8 N2 1.1974 -0.4293 -1.2714 N.pl3 1 <0> -0.7216 9 C7 1.6696 -1.7315 -1.3804 C.2 1 <0> 0.3162 10 C8 1.5492 -2.6038 -0.3133 C.2 1 <0> -0.2144 11 C9 2.0114 -3.9058 -0.3976 C.2 1 <0> 0.0397 12 C10 2.6065 -4.3563 -1.5634 C.2 1 <0> -0.0965 13 C11 2.7344 -3.4999 -2.6349 C.2 1 <0> -0.0098 14 C12 2.2683 -2.1685 -2.5832 C.2 1 <0> -0.2218 15 C13 2.4013 -1.2522 -3.7021 C.2 1 <0> 0.4400 16 O1 1.9604 -0.1317 -3.5166 O.3 1 <0> -0.4075 17 C14 2.9826 -1.4866 -5.0173 C.ar 1 <0> -0.2304 18 C15 3.0062 -0.4530 -5.9691 C.ar 1 <0> -0.0583 19 C16 3.5487 -0.6673 -7.2016 C.ar 1 <0> -0.1054 20 C17 4.0885 -1.8977 -7.5499 C.ar 1 <0> -0.0063 21 C18 4.0810 -2.9364 -6.6382 C.ar 1 <0> -0.0909 22 C19 3.5348 -2.7298 -5.3883 C.ar 1 <0> -0.0293 23 S1 3.4866 -4.0099 -4.1598 S.3 1 <0> 0.1507 24 C20 3.1112 -5.7730 -1.6596 C.3 1 <0> -0.1263 25 H1 1.9212 2.7702 2.8975 H 1 <0> 0.1103 26 H2 0.9072 3.8113 1.8417 H 1 <0> 0.0840 27 H3 1.8872 2.4880 1.1238 H 1 <0> 0.0751 28 H4 0.4997 0.8075 2.3273 H 1 <0> 0.1309 29 H5 -0.4803 2.1307 3.0452 H 1 <0> 0.1412 30 H6 -0.5346 3.9462 0.7716 H 1 <0> 0.1309 31 H7 -1.8676 3.2066 -0.1785 H 1 <0> 0.1322 32 H8 -2.7511 4.4640 1.7803 H 1 <0> 0.1114 33 H9 -1.7603 3.4466 2.8803 H 1 <0> 0.0827 34 H10 -3.0933 2.7069 1.9302 H 1 <0> 0.0839 35 H11 -0.5825 1.5825 -1.1163 H 1 <0> 0.1386 36 H12 0.9431 2.0674 -0.3015 H 1 <0> 0.1378 37 H13 1.0560 -0.1569 0.8110 H 1 <0> 0.0948 38 H14 -0.4696 -0.6420 -0.0038 H 1 <0> 0.0965 39 H15 1.3953 0.2965 -2.0739 H 1 <0> 0.4324 40 H16 1.0862 -2.2630 0.6010 H 1 <0> 0.1467 41 H17 1.9074 -4.5709 0.4470 H 1 <0> 0.1628 42 H18 2.5934 0.5143 -5.7234 H 1 <0> 0.1388 43 H19 3.5591 0.1375 -7.9218 H 1 <0> 0.1583 44 H20 4.5134 -2.0433 -8.5321 H 1 <0> 0.1659 45 H21 4.4981 -3.8974 -6.9007 H 1 <0> 0.1663 46 H22 3.5476 -5.9399 -2.6554 H 1 <0> 0.0738 47 H23 2.2757 -6.4713 -1.5036 H 1 <0> 0.0956 48 H24 3.8787 -5.9418 -0.8899 H 1 <0> 0.0955 49 H25 2.0221 0.6227 -4.3147 H 1 <0> 0.4908 50 H26 -1.5424 1.1324 1.1107 H 1 <0> 0.4469 @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 6 1 10 3 50 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 32 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 2 24 8 39 1 25 9 14 1 26 9 10 1 27 10 11 2 28 10 40 1 29 11 12 1 30 11 41 1 31 12 13 2 32 12 24 1 33 13 23 1 34 13 14 1 35 14 15 2 36 15 16 1 37 15 17 1 38 16 49 1 39 17 22 ar 40 17 18 ar 41 18 19 ar 42 18 42 1 43 19 20 ar 44 19 43 1 45 20 21 ar 46 20 44 1 47 21 22 ar 48 21 45 1 49 22 23 1 50 24 46 1 51 24 47 1 52 24 48 1 @MOLECULE ZINC04534031 54 57 0 0 0 SMALL USER_CHARGES 3,3-dimethyl-7-oxo-6-[2-(2-oxoimidazolidin-1-yl)carbonylamino-2-phenyl-acetyl]amino-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid @ATOM 1 C1 5.2884 0.0437 -5.1643 C.3 1 <0> -0.1306 2 C2 4.1885 -0.2918 -4.1551 C.3 1 <0> 0.0499 3 C3 4.7725 -0.5513 -2.7389 C.3 1 <0> 0.0457 4 H1 4.0575 -1.1375 -2.1616 H 1 <0> 0.0757 5 N1 5.0500 0.6999 -2.0274 N.am 1 <0> -0.5049 6 C4 4.2250 1.8653 -2.4274 C.3 1 <0> 0.1106 7 H2 4.7602 2.7831 -2.6710 H 1 <0> 0.1572 8 S1 3.1414 1.2189 -3.7637 S.3 1 <0> -0.3136 9 C5 3.6014 1.8033 -1.0317 C.3 1 <0> 0.0861 10 H3 3.7201 2.7217 -0.4568 H 1 <0> 0.1391 11 C6 4.6420 0.7487 -0.7178 C.2 1 <0> 0.4946 12 O1 4.9813 0.1742 0.2950 O.2 1 <0> -0.4257 13 N2 2.2267 1.2969 -1.0218 N.am 1 <0> -0.6870 14 C7 1.4020 1.6060 -0.0016 C.2 1 <0> 0.5247 15 O2 1.7979 2.3035 0.9082 O.2 1 <0> -0.5258 16 C8 -0.0120 1.0851 0.0086 C.3 1 <0> 0.1918 17 H4 0.0022 -0.0048 0.0025 H 1 <0> 0.1281 18 C9 -0.7403 1.5848 -1.2125 C.ar 1 <0> -0.1032 19 C10 -1.2552 2.8674 -1.2335 C.ar 1 <0> -0.0966 20 C11 -1.9186 3.3276 -2.3556 C.ar 1 <0> -0.1206 21 C12 -2.0769 2.5012 -3.4524 C.ar 1 <0> -0.1105 22 C13 -1.5665 1.2167 -3.4294 C.ar 1 <0> -0.1104 23 C14 -0.8982 0.7585 -2.3094 C.ar 1 <0> -0.0913 24 N3 -0.6979 1.5578 1.2137 N.am 1 <0> -0.7133 25 C15 -1.7412 0.8645 1.7111 C.2 1 <0> 0.7314 26 O3 -2.1710 -0.1009 1.1106 O.2 1 <0> -0.5200 27 N4 -2.3079 1.2417 2.8743 N.am 1 <0> -0.5872 28 C16 -1.9510 2.4412 3.6464 C.3 1 <0> 0.0674 29 C17 -2.8937 2.3903 4.8644 C.3 1 <0> 0.0948 30 N5 -3.6753 1.1626 4.6539 N.am 1 <0> -0.7333 31 C18 -3.2817 0.5805 3.5136 C.2 1 <0> 0.7074 32 O4 -3.7642 -0.4543 3.0969 O.2 1 <0> -0.5295 33 C19 6.0526 -1.3355 -2.8715 C.2 1 <0> 0.4815 34 O5 7.1175 -0.7811 -2.7353 O.co2 1 <0> -0.6008 35 C20 3.3321 -1.4657 -4.6341 C.3 1 <0> -0.1279 36 H5 5.9891 -0.7887 -5.2282 H 1 <0> 0.0844 37 H6 4.8421 0.2189 -6.1432 H 1 <0> 0.0626 38 H7 5.8174 0.9400 -4.8405 H 1 <0> 0.0657 39 H8 1.9101 0.7391 -1.7494 H 1 <0> 0.4176 40 H9 -1.1357 3.5115 -0.3748 H 1 <0> 0.1170 41 H10 -2.3171 4.3312 -2.3737 H 1 <0> 0.1216 42 H11 -2.5991 2.8591 -4.3274 H 1 <0> 0.1221 43 H12 -1.6902 0.5710 -4.2862 H 1 <0> 0.1264 44 H13 -0.4997 -0.2451 -2.2913 H 1 <0> 0.1269 45 H14 -0.4012 2.3698 1.6537 H 1 <0> 0.4086 46 H15 -0.9093 2.3958 3.9642 H 1 <0> 0.1009 47 H16 -2.1343 3.3420 3.0606 H 1 <0> 0.0976 48 H17 -3.5480 3.2619 4.8832 H 1 <0> 0.0907 49 H18 -2.3193 2.3245 5.7884 H 1 <0> 0.0911 50 H19 -4.3662 0.8276 5.2467 H 1 <0> 0.4358 51 H20 2.5035 -1.6171 -3.9424 H 1 <0> 0.0631 52 H21 2.9408 -1.2482 -5.6279 H 1 <0> 0.0662 53 H22 3.9421 -2.3682 -4.6734 H 1 <0> 0.0995 54 O6 6.0097 -2.6498 -3.1409 O.co2 1 <0> -0.7519 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 8 1 6 2 3 1 7 2 35 1 8 3 4 1 9 3 5 1 10 3 33 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 39 1 22 14 15 2 23 14 16 1 24 16 17 1 25 16 18 1 26 16 24 1 27 18 23 ar 28 18 19 ar 29 19 20 ar 30 19 40 1 31 20 21 ar 32 20 41 1 33 21 22 ar 34 21 42 1 35 22 23 ar 36 22 43 1 37 23 44 1 38 24 25 am 39 24 45 1 40 25 26 2 41 25 27 am 42 27 31 am 43 27 28 1 44 28 29 1 45 28 46 1 46 28 47 1 47 29 30 1 48 29 48 1 49 29 49 1 50 30 31 am 51 30 50 1 52 31 32 2 53 33 34 2 54 33 54 1 55 35 51 1 56 35 52 1 57 35 53 1 @MOLECULE ZINC03641270 14 14 0 0 0 SMALL USER_CHARGES 4-aminoisoxazolidin-3-one @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0141 2 C2 1.3458 -0.3180 -0.6951 C.3 1 <0> -0.0319 3 H1 1.8120 -1.1997 -0.2554 H 1 <0> 0.1937 4 C3 2.1696 0.9253 -0.4163 C.2 1 <0> 0.4960 5 O1 3.3708 1.0331 -0.5444 O.2 1 <0> -0.4484 6 N1 1.3230 1.8880 -0.0004 N.am 1 <0> -0.5635 7 O2 -0.0175 1.4362 0.0099 O.3 1 <0> -0.1209 8 H2 -0.0074 -0.3968 1.0188 H 1 <0> 0.1340 9 H3 -0.8344 -0.3992 -0.5744 H 1 <0> 0.1460 10 H4 1.5989 2.7808 0.2598 H 1 <0> 0.4631 11 H5 2.0269 -0.7054 -2.5989 H 1 <0> 0.4515 12 H6 0.4691 -1.2196 -2.3251 H 1 <0> 0.4496 13 N2 1.1434 -0.4773 -2.1459 N.4 1 <0> -0.6285 14 H7 0.7846 0.4024 -2.5353 H 1 <0> 0.4452 @BOND 1 1 7 1 2 1 2 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 10 1 12 11 13 1 13 12 13 1 14 13 14 1 @MOLECULE ZINC14261579 83 88 0 0 0 SMALL USER_CHARGES [2-(cyclohexyl-hydroxy-dimethyl-oxo-BLAHyl)-2-oxo-ethyl] 2-methylpropanoate @ATOM 1 C1 8.0532 -8.2221 2.8257 C.3 1 <0> -0.1478 2 C2 6.8329 -8.5149 3.7009 C.3 1 <0> -0.0842 3 C3 7.2555 -9.3743 4.8941 C.3 1 <0> -0.1401 4 C4 6.2484 -7.2179 4.1980 C.2 1 <0> 0.4636 5 O1 6.1771 -7.0029 5.3848 O.2 1 <0> -0.5004 6 O2 5.8070 -6.3014 3.3223 O.3 1 <0> -0.3404 7 C5 5.2564 -5.0756 3.8723 C.3 1 <0> 0.0315 8 C6 4.8160 -4.1739 2.7479 C.2 1 <0> 0.3715 9 O3 4.9521 -4.5279 1.6014 O.2 1 <0> -0.3957 10 C7 4.2057 -2.8305 3.0544 C.3 1 <0> 0.0472 11 C8 5.2292 -1.6407 3.0138 C.3 1 <0> 0.0746 12 H1 6.1080 -1.8737 2.4124 H 1 <0> 0.1229 13 C9 4.4632 -0.4130 2.4684 C.3 1 <0> -0.1328 14 C10 3.0196 -0.8758 2.3025 C.3 1 <0> -0.0813 15 H2 2.4750 -0.7243 3.2345 H 1 <0> 0.0813 16 C11 3.1611 -2.3952 2.0191 C.3 1 <0> -0.0418 17 C12 1.7801 -3.0046 2.1844 C.3 1 <0> -0.1327 18 C13 0.8849 -2.4057 1.0884 C.3 1 <0> 0.1117 19 H3 -0.1246 -2.8019 1.1979 H 1 <0> 0.0599 20 C14 0.8338 -0.8832 1.1718 C.3 1 <0> -0.0505 21 H4 0.3435 -0.5913 2.1005 H 1 <0> 0.0847 22 C15 2.2419 -0.2673 1.1519 C.3 1 <0> -0.0772 23 H5 2.7340 -0.5055 0.2089 H 1 <0> 0.1032 24 C16 2.1423 1.2486 1.3329 C.3 1 <0> -0.1135 25 C17 1.3894 1.8606 0.1473 C.3 1 <0> -0.0943 26 C18 0.0466 1.1641 0.0305 C.2 1 <0> -0.0266 27 C19 -1.0558 1.8990 -0.0143 C.2 1 <0> -0.2307 28 C20 -2.3783 1.2593 -0.0917 C.2 1 <0> 0.4073 29 O4 -3.3908 1.9304 -0.1637 O.2 1 <0> -0.4606 30 C21 -2.4490 -0.2116 -0.0806 C.2 1 <0> -0.2210 31 C22 -1.3349 -0.9249 -0.0415 C.2 1 <0> -0.0640 32 C23 0.0337 -0.3355 -0.0139 C.3 1 <0> -0.0082 33 C24 0.7415 -0.7732 -1.2978 C.3 1 <0> -0.1322 34 O5 1.3965 -2.7855 -0.1907 O.3 1 <0> -0.5459 35 C25 3.6829 -2.6312 0.6003 C.3 1 <0> -0.1433 36 O6 5.5629 -1.4186 4.3921 O.3 1 <0> -0.3627 37 C26 4.4430 -1.8527 5.1689 C.3 1 <0> 0.2401 38 H6 3.8660 -0.9857 5.4908 H 1 <0> 0.0901 39 O7 3.6165 -2.7077 4.3765 O.3 1 <0> -0.3530 40 C27 4.9398 -2.6192 6.3963 C.3 1 <0> -0.1040 41 C28 3.7411 -3.1145 7.2079 C.3 1 <0> -0.1073 42 C29 4.2378 -3.8810 8.4353 C.3 1 <0> -0.1198 43 C30 5.0936 -2.9555 9.3026 C.3 1 <0> -0.1210 44 C31 6.2923 -2.4602 8.4911 C.3 1 <0> -0.1190 45 C32 5.7955 -1.6937 7.2636 C.3 1 <0> -0.1095 46 H7 8.4760 -9.1602 2.4662 H 1 <0> 0.0753 47 H8 7.7522 -7.6099 1.9756 H 1 <0> 0.0710 48 H9 8.8009 -7.6876 3.4118 H 1 <0> 0.0611 49 H10 6.0853 -9.0494 3.1149 H 1 <0> 0.1113 50 H11 6.3861 -9.5829 5.5177 H 1 <0> 0.0651 51 H12 7.6783 -10.3125 4.5346 H 1 <0> 0.0731 52 H13 8.0031 -8.8399 5.4802 H 1 <0> 0.0654 53 H14 5.9547 -4.6118 4.4176 H 1 <0> 0.0916 54 H15 4.4005 -5.3131 4.5040 H 1 <0> 0.1094 55 H16 4.8747 -0.1085 1.5060 H 1 <0> 0.0865 56 H17 4.5157 0.4112 3.1798 H 1 <0> 0.0877 57 H18 1.3800 -2.7562 3.1674 H 1 <0> 0.0839 58 H19 1.8357 -4.0870 2.0679 H 1 <0> 0.0689 59 H20 1.6063 1.4693 2.2560 H 1 <0> 0.0669 60 H21 3.1443 1.6744 1.3846 H 1 <0> 0.0750 61 H22 1.9619 1.7121 -0.7683 H 1 <0> 0.0864 62 H23 1.2376 2.9263 0.3184 H 1 <0> 0.0801 63 H24 -0.9825 2.9763 0.0068 H 1 <0> 0.1355 64 H25 -3.4083 -0.7073 -0.1039 H 1 <0> 0.1374 65 H26 -1.4230 -2.0012 -0.0284 H 1 <0> 0.1256 66 H27 1.8198 -0.6813 -1.1677 H 1 <0> 0.0733 67 H28 0.4889 -1.8108 -1.5163 H 1 <0> 0.0945 68 H29 0.4199 -0.1393 -2.1241 H 1 <0> 0.0442 69 H30 1.4595 -3.7416 -0.3210 H 1 <0> 0.3709 70 H31 3.1316 -2.0025 -0.0988 H 1 <0> 0.1006 71 H32 4.7428 -2.3804 0.5566 H 1 <0> 0.0422 72 H33 3.5461 -3.6789 0.3325 H 1 <0> 0.0692 73 H34 5.5380 -3.4717 6.0747 H 1 <0> 0.0776 74 H35 3.1428 -2.2620 7.5295 H 1 <0> 0.0635 75 H36 3.1314 -3.7738 6.5900 H 1 <0> 0.0688 76 H37 4.8361 -4.7335 8.1137 H 1 <0> 0.0640 77 H38 3.3838 -4.2338 9.0135 H 1 <0> 0.0634 78 H39 5.4475 -3.5016 10.1771 H 1 <0> 0.0616 79 H40 4.4953 -2.1030 9.6242 H 1 <0> 0.0615 80 H41 6.8905 -3.3127 8.1695 H 1 <0> 0.0619 81 H42 6.9019 -1.8009 9.1089 H 1 <0> 0.0638 82 H43 6.6495 -1.3408 6.6855 H 1 <0> 0.0700 83 H44 5.1972 -0.8412 7.5852 H 1 <0> 0.0635 @BOND 1 1 2 1 2 1 46 1 3 1 47 1 4 1 48 1 5 2 3 1 6 2 4 1 7 2 49 1 8 3 50 1 9 3 51 1 10 3 52 1 11 4 5 2 12 4 6 1 13 6 7 1 14 7 8 1 15 7 53 1 16 7 54 1 17 8 9 2 18 8 10 1 19 10 16 1 20 10 39 1 21 10 11 1 22 11 12 1 23 11 13 1 24 11 36 1 25 13 14 1 26 13 55 1 27 13 56 1 28 14 15 1 29 14 22 1 30 14 16 1 31 16 17 1 32 16 35 1 33 17 18 1 34 17 57 1 35 17 58 1 36 18 19 1 37 18 20 1 38 18 34 1 39 20 21 1 40 20 32 1 41 20 22 1 42 22 23 1 43 22 24 1 44 24 25 1 45 24 59 1 46 24 60 1 47 25 26 1 48 25 61 1 49 25 62 1 50 26 32 1 51 26 27 2 52 27 28 1 53 27 63 1 54 28 29 2 55 28 30 1 56 30 31 2 57 30 64 1 58 31 32 1 59 31 65 1 60 32 33 1 61 33 66 1 62 33 67 1 63 33 68 1 64 34 69 1 65 35 70 1 66 35 71 1 67 35 72 1 68 36 37 1 69 37 38 1 70 37 39 1 71 37 40 1 72 40 45 1 73 40 41 1 74 40 73 1 75 41 42 1 76 41 74 1 77 41 75 1 78 42 43 1 79 42 76 1 80 42 77 1 81 43 44 1 82 43 78 1 83 43 79 1 84 44 45 1 85 44 80 1 86 44 81 1 87 45 82 1 88 45 83 1 @MOLECULE ZINC01041177 49 52 0 0 0 SMALL USER_CHARGES 17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol @ATOM 1 C1 -0.2024 0.4470 3.0401 C.3 1 <0> -0.1393 2 C2 -0.1214 1.8884 2.5335 C.3 1 <0> -0.0295 3 C3 1.3122 2.2827 2.1684 C.3 1 <0> -0.0948 4 C4 1.7667 1.5482 0.9104 C.3 1 <0> -0.1138 5 C5 0.8747 1.9774 -0.2605 C.3 1 <0> -0.0339 6 H1 0.9263 3.0588 -0.3869 H 1 <0> 0.0805 7 C6 1.3611 1.2985 -1.5164 C.ar 1 <0> -0.1059 8 C7 2.4811 1.8285 -2.1443 C.ar 1 <0> -0.0763 9 C8 2.9846 1.2474 -3.2887 C.ar 1 <0> -0.2086 10 C9 2.3666 0.1233 -3.8177 C.ar 1 <0> 0.1251 11 C10 1.2487 -0.4021 -3.1931 C.ar 1 <0> -0.1566 12 C11 0.7425 0.1860 -2.0414 C.ar 1 <0> -0.0335 13 C12 -0.4805 -0.4354 -1.4190 C.3 1 <0> -0.0821 14 C13 -0.6537 0.0400 0.0225 C.3 1 <0> -0.1190 15 C14 -0.5608 1.5673 0.0412 C.3 1 <0> -0.0683 16 H2 -1.1977 1.9545 -0.7541 H 1 <0> 0.0701 17 C15 -1.0652 2.1314 1.3425 C.3 1 <0> -0.0741 18 H3 -2.0398 1.6973 1.5661 H 1 <0> 0.0735 19 C16 -1.2135 3.6643 1.3068 C.3 1 <0> -0.1174 20 C17 -1.2855 4.0557 2.8006 C.3 1 <0> -0.1455 21 C18 -0.6133 2.9153 3.5875 C.3 1 <0> 0.2416 22 C19 -1.5869 2.2834 4.4928 C.1 1 <0> -0.2079 23 C20 -2.3635 1.7794 5.2148 C.1 1 <0> -0.1836 24 O1 0.4952 3.4213 4.3341 O.3 1 <0> -0.5410 25 O2 2.8567 -0.4592 -4.9435 O.3 1 <0> -0.3192 26 C21 4.0132 0.1388 -5.5326 C.3 1 <0> 0.0277 27 H4 0.3092 0.3699 3.9996 H 1 <0> 0.0570 28 H5 -1.2476 0.1628 3.1618 H 1 <0> 0.0565 29 H6 0.2736 -0.2185 2.3200 H 1 <0> 0.0678 30 H7 1.9766 2.0269 2.9938 H 1 <0> 0.0696 31 H8 1.3551 3.3575 1.9923 H 1 <0> 0.0678 32 H9 1.6773 0.4726 1.0628 H 1 <0> 0.0679 33 H10 2.8037 1.8036 0.6926 H 1 <0> 0.0640 34 H11 2.9621 2.7032 -1.7321 H 1 <0> 0.1230 35 H12 3.8557 1.6654 -3.7713 H 1 <0> 0.1266 36 H13 0.7665 -1.2766 -3.6044 H 1 <0> 0.1278 37 H14 -0.3766 -1.5204 -1.4291 H 1 <0> 0.0771 38 H15 -1.3602 -0.1542 -1.9979 H 1 <0> 0.0783 39 H16 0.1338 -0.3834 0.6459 H 1 <0> 0.0759 40 H17 -1.6280 -0.2732 0.3978 H 1 <0> 0.0690 41 H18 -0.3463 4.1226 0.8314 H 1 <0> 0.0741 42 H19 -2.1290 3.9492 0.7884 H 1 <0> 0.0708 43 H20 -0.7506 4.9906 2.9678 H 1 <0> 0.0804 44 H21 -2.3256 4.1607 3.1093 H 1 <0> 0.0721 45 H22 -3.0580 1.3287 5.8605 H 1 <0> 0.2177 46 H23 0.2516 4.0687 5.0098 H 1 <0> 0.3778 47 H24 3.7883 1.1687 -5.8099 H 1 <0> 0.0551 48 H25 4.8338 0.1265 -4.8154 H 1 <0> 0.0552 49 H26 4.2995 -0.4227 -6.4219 H 1 <0> 0.1001 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 34 1 21 9 10 ar 22 9 35 1 23 10 11 ar 24 10 25 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 43 1 43 20 44 1 44 21 22 1 45 21 24 1 46 22 23 3 47 23 45 1 48 24 46 1 49 25 26 1 50 26 47 1 51 26 48 1 52 26 49 1 @MOLECULE ZINC03982483 62 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4527 1.1553 -0.4603 C.3 1 <0> -0.1583 2 C2 -1.1210 -0.3331 -0.3362 C.3 1 <0> -0.1254 3 C3 -2.4105 -1.1262 -0.1146 C.3 1 <0> -0.1112 4 C4 -2.0788 -2.6147 0.0095 C.3 1 <0> -0.1063 5 H1 -1.3310 -2.7827 0.7845 H 1 <0> 0.1075 6 C5 -1.6094 -3.1947 -1.3507 C.3 1 <0> -0.1295 7 C6 -1.9769 -4.6892 -1.2367 C.3 1 <0> -0.0004 8 H2 -2.3429 -5.0552 -2.1959 H 1 <0> 0.1639 9 N1 -3.0378 -4.8018 -0.2189 N.4 1 <0> -0.3796 10 C7 -3.3566 -3.4471 0.2815 C.3 1 <0> -0.0072 11 C8 -4.2366 -5.4024 -0.8189 C.3 1 <0> -0.0432 12 C9 -0.7684 -5.4833 -0.8124 C.2 1 <0> 0.5160 13 O1 -0.7842 -6.1002 0.2317 O.2 1 <0> -0.5257 14 N2 0.3298 -5.5080 -1.5932 N.am 1 <0> -0.6555 15 C10 1.5046 -6.2801 -1.1808 C.3 1 <0> 0.0831 16 H3 1.1823 -7.1822 -0.6608 H 1 <0> 0.1381 17 C11 2.3199 -6.6673 -2.4162 C.3 1 <0> 0.0844 18 H4 2.7339 -5.7692 -2.8747 H 1 <0> 0.1191 19 C12 1.4142 -7.3827 -3.4220 C.3 1 <0> 0.0990 20 H5 1.9845 -7.6230 -4.3192 H 1 <0> 0.0976 21 C13 0.8841 -8.6741 -2.7913 C.3 1 <0> 0.0813 22 H6 0.2835 -9.2167 -3.5214 H 1 <0> 0.0813 23 C14 2.0698 -9.5414 -2.3572 C.3 1 <0> 0.0669 24 H7 1.7020 -10.4375 -1.8574 H 1 <0> 0.0821 25 C15 2.9502 -8.7425 -1.3926 C.3 1 <0> 0.0760 26 H8 2.3776 -8.4938 -0.4991 H 1 <0> 0.1008 27 O2 3.3841 -7.5395 -2.0307 O.3 1 <0> -0.3378 28 S1 4.3950 -9.7362 -0.9282 S.3 1 <0> -0.2043 29 C16 5.1583 -8.7963 0.4225 C.3 1 <0> -0.1157 30 O3 2.8341 -9.9147 -3.5055 O.3 1 <0> -0.5443 31 O4 0.0806 -8.3557 -1.6533 O.3 1 <0> -0.5399 32 O5 0.3180 -6.5331 -3.7662 O.3 1 <0> -0.5604 33 C17 2.3686 -5.4329 -0.2445 C.3 1 <0> 0.0922 34 H9 2.6979 -4.5348 -0.7673 H 1 <0> 0.0540 35 C18 1.5497 -5.0358 0.9853 C.3 1 <0> -0.1360 36 O6 3.5089 -6.1898 0.1665 O.3 1 <0> -0.5574 37 H10 -0.5341 1.7204 -0.6182 H 1 <0> 0.0612 38 H11 -2.1236 1.3089 -1.3056 H 1 <0> 0.0570 39 H12 -1.9368 1.4972 0.4545 H 1 <0> 0.0579 40 H13 -0.6369 -0.6750 -1.2510 H 1 <0> 0.0645 41 H14 -0.4502 -0.4866 0.5090 H 1 <0> 0.0666 42 H15 -2.8946 -0.7844 0.8002 H 1 <0> 0.0804 43 H16 -3.0814 -0.9727 -0.9598 H 1 <0> 0.0764 44 H17 -2.1476 -2.7273 -2.1753 H 1 <0> 0.1136 45 H18 -0.5333 -3.0706 -1.4718 H 1 <0> 0.1127 46 H19 -3.5697 -3.4770 1.3501 H 1 <0> 0.1381 47 H20 -4.2037 -3.0311 -0.2638 H 1 <0> 0.1367 48 H21 -3.9942 -6.3945 -1.1997 H 1 <0> 0.1220 49 H22 -5.0186 -5.4842 -0.0640 H 1 <0> 0.1270 50 H23 -4.5866 -4.7743 -1.6380 H 1 <0> 0.1226 51 H24 0.3424 -5.0146 -2.4283 H 1 <0> 0.4137 52 H25 5.4391 -7.8064 0.0629 H 1 <0> 0.0866 53 H26 4.4475 -8.6967 1.2429 H 1 <0> 0.0854 54 H27 6.0469 -9.3210 0.7735 H 1 <0> 0.1088 55 H28 3.6024 -10.4663 -3.3042 H 1 <0> 0.3938 56 H29 -0.2885 -9.1282 -1.2039 H 1 <0> 0.3807 57 H30 -0.2980 -6.9235 -4.4012 H 1 <0> 0.3869 58 H31 1.2204 -5.9338 1.5080 H 1 <0> 0.0716 59 H32 2.1653 -4.4322 1.6523 H 1 <0> 0.0610 60 H33 0.6800 -4.4584 0.6718 H 1 <0> 0.0564 61 H34 4.1306 -6.3839 -0.5482 H 1 <0> 0.3811 62 H35 -2.7163 -5.3781 0.5443 H 1 <0> 0.4323 @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 10 1 13 4 6 1 14 6 7 1 15 6 44 1 16 6 45 1 17 7 8 1 18 7 9 1 19 7 12 1 20 9 10 1 21 9 11 1 22 9 62 1 23 10 46 1 24 10 47 1 25 11 48 1 26 11 49 1 27 11 50 1 28 12 13 2 29 12 14 am 30 14 15 1 31 14 51 1 32 15 16 1 33 15 17 1 34 15 33 1 35 17 18 1 36 17 27 1 37 17 19 1 38 19 20 1 39 19 21 1 40 19 32 1 41 21 22 1 42 21 23 1 43 21 31 1 44 23 24 1 45 23 25 1 46 23 30 1 47 25 26 1 48 25 27 1 49 25 28 1 50 28 29 1 51 29 52 1 52 29 53 1 53 29 54 1 54 30 55 1 55 31 56 1 56 32 57 1 57 33 34 1 58 33 35 1 59 33 36 1 60 35 58 1 61 35 59 1 62 35 60 1 63 36 61 1 @MOLECULE ZINC04081771 46 49 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> 0.1382 3 C3 -1.4324 -0.5357 0.0220 C.3 1 <0> -0.1070 4 C4 -2.1404 -0.0223 1.2769 C.3 1 <0> -0.1223 5 C5 -1.4010 -0.5088 2.5256 C.3 1 <0> -0.0621 6 H1 -1.4077 -1.5985 2.5520 H 1 <0> 0.0835 7 C6 0.0445 -0.0061 2.4985 C.3 1 <0> -0.0776 8 H2 0.0502 1.0839 2.4943 H 1 <0> 0.0874 9 C7 0.7420 -0.5131 1.2414 C.3 1 <0> -0.1130 10 H3 0.7396 -1.6031 1.2431 H 1 <0> 0.0907 11 C8 2.1874 -0.0089 1.2105 C.3 1 <0> -0.1225 12 C9 2.8647 -0.5317 -0.0634 C.3 1 <0> -0.1694 13 C10 1.9885 -0.1833 -1.2465 C.2 1 <0> 0.4885 14 O1 2.4542 0.3404 -2.2308 O.2 1 <0> -0.4554 15 O2 0.6764 -0.4676 -1.1725 O.3 1 <0> -0.3643 16 C11 0.7989 -0.5157 3.7287 C.3 1 <0> -0.1165 17 C12 0.1631 0.0554 4.9997 C.3 1 <0> -0.0941 18 C13 -1.3117 -0.3003 4.9894 C.2 1 <0> -0.0293 19 C14 -1.8380 -0.8935 6.0516 C.2 1 <0> -0.2256 20 C15 -3.2591 -1.2735 6.0683 C.2 1 <0> 0.4057 21 O3 -3.7551 -1.7838 7.0554 O.2 1 <0> -0.4574 22 C16 -4.0680 -1.0220 4.8636 C.2 1 <0> -0.2151 23 C17 -3.5233 -0.4205 3.8178 C.2 1 <0> -0.0693 24 C18 -2.1124 0.0384 3.7670 C.3 1 <0> -0.0114 25 C19 -2.1496 1.5634 3.6485 C.3 1 <0> -0.1472 26 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0624 27 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0727 28 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0852 29 H7 -1.9626 -0.1866 -0.8640 H 1 <0> 0.0813 30 H8 -1.4169 -1.6255 0.0326 H 1 <0> 0.0782 31 H9 -2.1534 1.0676 1.2652 H 1 <0> 0.0802 32 H10 -3.1643 -0.3956 1.2936 H 1 <0> 0.0795 33 H11 2.1943 1.0811 1.2072 H 1 <0> 0.0776 34 H12 2.7218 -0.3773 2.0862 H 1 <0> 0.0905 35 H13 3.8416 -0.0622 -0.1790 H 1 <0> 0.1054 36 H14 2.9820 -1.6135 0.0007 H 1 <0> 0.1081 37 H15 0.7518 -1.6043 3.7575 H 1 <0> 0.0706 38 H16 1.8407 -0.2003 3.6713 H 1 <0> 0.0785 39 H17 0.6405 -0.3797 5.8777 H 1 <0> 0.0825 40 H18 0.2803 1.1390 5.0151 H 1 <0> 0.0862 41 H19 -1.2183 -1.0998 6.9117 H 1 <0> 0.1365 42 H20 -5.1034 -1.3278 4.8334 H 1 <0> 0.1393 43 H21 -4.1423 -0.2574 2.9479 H 1 <0> 0.1292 44 H22 -2.6924 1.8446 2.7461 H 1 <0> 0.0738 45 H23 -2.6515 1.9834 4.5202 H 1 <0> 0.0629 46 H24 -1.1313 1.9485 3.5949 H 1 <0> 0.0713 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 9 1 6 2 15 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 2 29 13 15 1 30 16 17 1 31 16 37 1 32 16 38 1 33 17 18 1 34 17 39 1 35 17 40 1 36 18 24 1 37 18 19 2 38 19 20 1 39 19 41 1 40 20 21 2 41 20 22 1 42 22 23 2 43 22 42 1 44 23 24 1 45 23 43 1 46 24 25 1 47 25 44 1 48 25 45 1 49 25 46 1 @MOLECULE ZINC08766760 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1565 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0975 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0993 4 C4 -2.0615 -0.1672 1.3436 C.2 1 <0> 0.4947 5 O1 -1.5184 -0.5754 2.5017 O.3 1 <0> -0.6251 6 N1 -3.1491 0.5595 1.3274 N.2 1 <0> -0.6711 7 C5 -3.7167 0.9836 0.1935 C.2 1 <0> 0.6709 8 O2 -4.7270 1.6550 0.2855 O.2 1 <0> -0.5702 9 N2 -3.2542 0.7238 -1.0359 N.am 1 <0> -0.5932 10 C6 -2.1379 -0.0139 -1.2267 C.2 1 <0> 0.5485 11 O3 -1.7177 -0.2497 -2.3392 O.2 1 <0> -0.5102 12 C7 -3.9736 1.2498 -2.1987 C.3 1 <0> 0.0737 13 C8 -1.3758 -2.0369 -0.0759 C.ar 1 <0> -0.0379 14 C9 -0.1535 -2.6791 -0.1428 C.ar 1 <0> -0.1041 15 C10 -0.1008 -4.0581 -0.2243 C.ar 1 <0> -0.1206 16 C11 -1.2704 -4.7948 -0.2384 C.ar 1 <0> -0.1271 17 C12 -2.4926 -4.1527 -0.1706 C.ar 1 <0> -0.1166 18 C13 -2.5452 -2.7740 -0.0848 C.ar 1 <0> -0.1100 19 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0615 20 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0468 21 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0624 22 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0741 23 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0892 24 H6 -4.8424 1.8160 -1.8628 H 1 <0> 0.0963 25 H7 -3.3133 1.9023 -2.7698 H 1 <0> 0.0604 26 H8 -4.3005 0.4224 -2.8285 H 1 <0> 0.0602 27 H9 0.7602 -2.1035 -0.1318 H 1 <0> 0.1283 28 H10 0.8541 -4.5597 -0.2772 H 1 <0> 0.1208 29 H11 -1.2292 -5.8721 -0.3027 H 1 <0> 0.1186 30 H12 -3.4064 -4.7283 -0.1819 H 1 <0> 0.1200 31 H13 -3.5001 -2.2725 -0.0281 H 1 <0> 0.1132 @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 10 1 9 3 4 1 10 3 13 1 11 4 5 1 12 4 6 2 13 6 7 1 14 7 8 2 15 7 9 am 16 9 10 am 17 9 12 1 18 10 11 2 19 12 24 1 20 12 25 1 21 12 26 1 22 13 18 ar 23 13 14 ar 24 14 15 ar 25 14 27 1 26 15 16 ar 27 15 28 1 28 16 17 ar 29 16 29 1 30 17 18 ar 31 17 30 1 32 18 31 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 ZINC04097185 89 94 0 0 0 SMALL USER_CHARGES methyl dimethoxy-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]BLAHcarboxylate @ATOM 1 C1 11.4164 5.5409 0.1571 C.3 1 <0> 0.0242 2 O1 10.5613 4.7230 0.9583 O.3 1 <0> -0.3147 3 C2 9.3704 4.3569 0.4144 C.ar 1 <0> 0.1645 4 C3 9.0556 4.7898 -0.8681 C.ar 1 <0> -0.2192 5 C4 7.8725 4.4572 -1.4787 C.ar 1 <0> -0.0246 6 C5 6.9861 3.6564 -0.7509 C.ar 1 <0> -0.1318 7 C6 7.2998 3.2117 0.5598 C.ar 1 <0> 0.1486 8 C7 8.5082 3.5622 1.1580 C.ar 1 <0> -0.1739 9 N1 6.2468 2.4603 0.9982 N.pl3 1 <0> -0.5645 10 H1 6.1909 2.0310 1.8662 H 1 <0> 0.4213 11 C8 5.2820 2.4039 0.0279 C.2 1 <0> 0.0424 12 C9 5.6802 3.1123 -1.0536 C.2 1 <0> -0.1640 13 C10 4.8541 3.2567 -2.3069 C.3 1 <0> -0.0687 14 C11 3.7502 2.1900 -2.2778 C.3 1 <0> -0.0021 15 C12 3.9586 1.6822 0.0908 C.3 1 <0> -0.0864 16 H2 4.1168 0.6150 -0.0646 H 1 <0> 0.2695 17 C13 3.3008 1.9178 1.4515 C.3 1 <0> -0.1342 18 C14 1.9441 1.2040 1.4799 C.3 1 <0> -0.0737 19 H3 1.4519 1.3924 2.4340 H 1 <0> 0.1342 20 C15 1.0779 1.7289 0.3330 C.3 1 <0> -0.0945 21 H4 0.9086 2.7971 0.4683 H 1 <0> 0.0943 22 C16 1.8013 1.5056 -0.9970 C.3 1 <0> -0.1724 23 C17 -0.2656 1.0012 0.3208 C.3 1 <0> -0.1192 24 C18 -0.0356 -0.5010 0.1454 C.3 1 <0> 0.0190 25 H5 -0.9953 -1.0178 0.1398 H 1 <0> 0.1061 26 C19 0.8179 -1.0214 1.3043 C.3 1 <0> 0.1076 27 H6 0.9785 -2.0929 1.1850 H 1 <0> 0.0892 28 C20 2.1667 -0.3001 1.3056 C.3 1 <0> -0.0833 29 H7 2.7777 -0.6742 2.1270 H 1 <0> 0.1388 30 C21 2.8729 -0.5542 -0.0013 C.2 1 <0> 0.4230 31 O2 2.2318 -0.7297 -1.0103 O.2 1 <0> -0.3276 32 O3 4.2142 -0.5856 -0.0443 O.3 1 <0> -0.2970 33 C22 4.8246 -0.9553 -1.3088 C.3 1 <0> -0.0084 34 O4 0.1445 -0.7751 2.5404 O.3 1 <0> -0.3608 35 C23 -0.7174 -1.8371 2.9543 C.3 1 <0> 0.0221 36 O5 0.6419 -0.7387 -1.0901 O.3 1 <0> -0.2519 37 C24 -0.1261 -0.9371 -2.1816 C.2 1 <0> 0.4488 38 O6 -1.3385 -0.9088 -2.0855 O.2 1 <0> -0.5050 39 C25 0.4798 -1.1786 -3.4404 C.2 1 <0> -0.2178 40 C26 -0.2893 -1.3773 -4.5333 C.2 1 <0> 0.0212 41 C27 0.3388 -1.6275 -5.8380 C.ar 1 <0> -0.0212 42 C28 1.7336 -1.6548 -5.9516 C.ar 1 <0> -0.2107 43 C29 2.3205 -1.8961 -7.1790 C.ar 1 <0> 0.1444 44 C30 1.5260 -2.1007 -8.3045 C.ar 1 <0> 0.0538 45 C31 0.1378 -2.0687 -8.1965 C.ar 1 <0> 0.1492 46 C32 -0.4563 -1.8336 -6.9714 C.ar 1 <0> -0.1989 47 O7 -0.6339 -2.2686 -9.2983 O.3 1 <0> -0.2975 48 C33 -2.0504 -2.2217 -9.1155 C.3 1 <0> 0.0211 49 O8 2.1069 -2.3318 -9.5113 O.3 1 <0> -0.3115 50 C34 2.3948 -1.1907 -10.3218 C.3 1 <0> 0.0359 51 O9 3.6756 -1.9279 -7.2893 O.3 1 <0> -0.2965 52 C35 4.4290 -1.7100 -6.0947 C.3 1 <0> 0.0232 53 H8 10.9058 6.4731 -0.0844 H 1 <0> 0.0595 54 H9 12.3309 5.7597 0.7084 H 1 <0> 0.1061 55 H10 11.6649 5.0136 -0.7640 H 1 <0> 0.0597 56 H11 9.7641 5.4068 -1.4009 H 1 <0> 0.1336 57 H12 7.6365 4.7981 -2.4759 H 1 <0> 0.1369 58 H13 8.7627 3.2308 2.1539 H 1 <0> 0.1416 59 H14 4.4056 4.2495 -2.3395 H 1 <0> 0.0962 60 H15 5.4859 3.1095 -3.1829 H 1 <0> 0.1164 61 H16 4.1897 1.2071 -2.4474 H 1 <0> 0.1232 62 H17 3.0195 2.4015 -3.0585 H 1 <0> 0.1315 63 H18 3.1538 2.9869 1.6054 H 1 <0> 0.0920 64 H19 3.9395 1.5188 2.2395 H 1 <0> 0.1093 65 H20 1.9732 0.4393 -1.1436 H 1 <0> 0.2604 66 H21 1.1906 1.8917 -1.8131 H 1 <0> 0.1191 67 H22 -0.8726 1.3740 -0.5043 H 1 <0> 0.0845 68 H23 -0.7843 1.1813 1.2623 H 1 <0> 0.1064 69 H24 4.6581 -0.1627 -2.0382 H 1 <0> 0.0778 70 H25 5.8957 -1.0992 -1.1668 H 1 <0> 0.1314 71 H26 4.3784 -1.8816 -1.6706 H 1 <0> 0.0998 72 H27 -1.1907 -1.5731 3.9001 H 1 <0> 0.1024 73 H28 -1.4844 -1.9987 2.1969 H 1 <0> 0.0516 74 H29 -0.1347 -2.7493 3.0818 H 1 <0> 0.0533 75 H30 1.5561 -1.2037 -3.5256 H 1 <0> 0.1359 76 H31 -1.3656 -1.3522 -4.4480 H 1 <0> 0.1438 77 H32 2.3503 -1.4918 -5.0801 H 1 <0> 0.1384 78 H33 -1.5328 -1.8092 -6.8883 H 1 <0> 0.1443 79 H34 -2.3506 -2.9912 -8.4042 H 1 <0> 0.0613 80 H35 -2.3351 -1.2418 -8.7323 H 1 <0> 0.0595 81 H36 -2.5460 -2.3965 -10.0704 H 1 <0> 0.1093 82 H37 1.4697 -0.6569 -10.5395 H 1 <0> 0.0474 83 H38 3.0789 -0.5300 -9.7892 H 1 <0> 0.0455 84 H39 2.8554 -1.5148 -11.2550 H 1 <0> 0.0982 85 H40 4.1912 -0.7265 -5.6894 H 1 <0> 0.0527 86 H41 4.1769 -2.4759 -5.3613 H 1 <0> 0.0578 87 H42 5.4938 -1.7614 -6.3223 H 1 <0> 0.1067 88 N2 3.0795 2.2479 -0.9563 N.4 1 <0> -0.3730 89 H43 2.8842 3.2299 -0.7288 H 1 <0> 0.4088 @BOND 1 1 2 1 2 1 53 1 3 1 54 1 4 1 55 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 56 1 10 5 6 ar 11 5 57 1 12 6 12 1 13 6 7 ar 14 7 8 ar 15 7 9 1 16 8 58 1 17 9 10 1 18 9 11 1 19 11 15 1 20 11 12 2 21 12 13 1 22 13 14 1 23 13 59 1 24 13 60 1 25 14 61 1 26 14 62 1 27 14 88 1 28 15 16 1 29 15 17 1 30 15 88 1 31 17 18 1 32 17 63 1 33 17 64 1 34 18 19 1 35 18 28 1 36 18 20 1 37 20 21 1 38 20 22 1 39 20 23 1 40 22 65 1 41 22 66 1 42 22 88 1 43 23 24 1 44 23 67 1 45 23 68 1 46 24 25 1 47 24 26 1 48 24 36 1 49 26 27 1 50 26 28 1 51 26 34 1 52 28 29 1 53 28 30 1 54 30 31 2 55 30 32 1 56 32 33 1 57 33 69 1 58 33 70 1 59 33 71 1 60 34 35 1 61 35 72 1 62 35 73 1 63 35 74 1 64 36 37 1 65 37 38 2 66 37 39 1 67 39 40 2 68 39 75 1 69 40 41 1 70 40 76 1 71 41 46 ar 72 41 42 ar 73 42 43 ar 74 42 77 1 75 43 44 ar 76 43 51 1 77 44 45 ar 78 44 49 1 79 45 46 ar 80 45 47 1 81 46 78 1 82 47 48 1 83 48 79 1 84 48 80 1 85 48 81 1 86 49 50 1 87 50 82 1 88 50 83 1 89 50 84 1 90 51 52 1 91 52 85 1 92 52 86 1 93 52 87 1 94 88 89 1 @MOLECULE ZINC04097186 81 86 0 0 0 SMALL USER_CHARGES methyl methoxy-(3,4,5-trimethoxybenzoyl)oxy-BLAHcarboxylate @ATOM 1 C1 8.0842 -0.1347 -0.3686 C.3 1 <0> 0.0196 2 O1 7.2848 -0.2925 -1.5425 O.3 1 <0> -0.2941 3 C2 5.9564 -0.0257 -1.4254 C.ar 1 <0> 0.1452 4 C3 5.4378 0.3779 -0.2095 C.ar 1 <0> -0.1687 5 C4 4.0726 0.6520 -0.0898 C.ar 1 <0> -0.0496 6 C5 3.2344 0.5114 -1.1993 C.ar 1 <0> -0.1838 7 C6 3.7592 0.1126 -2.4141 C.ar 1 <0> 0.1310 8 C7 5.1198 -0.1598 -2.5304 C.ar 1 <0> 0.0716 9 O2 5.6322 -0.5567 -3.7247 O.3 1 <0> -0.3118 10 C8 5.6606 -1.9618 -3.9837 C.3 1 <0> 0.0351 11 O3 2.9450 -0.0194 -3.4954 O.3 1 <0> -0.2896 12 C9 1.5822 0.3790 -3.3339 C.3 1 <0> 0.0139 13 C10 3.5165 1.0828 1.2064 C.2 1 <0> 0.4923 14 O4 4.2411 1.1776 2.1771 O.2 1 <0> -0.4940 15 O5 2.2047 1.3715 1.3142 O.3 1 <0> -0.2688 16 C11 1.7042 1.6785 2.6422 C.3 1 <0> 0.0328 17 H1 2.2541 1.0967 3.3820 H 1 <0> 0.1073 18 C12 0.2169 1.3288 2.7207 C.3 1 <0> -0.1008 19 C13 -0.5573 2.1452 1.6894 C.3 1 <0> -0.0948 20 H2 -1.6160 1.8984 1.7685 H 1 <0> 0.0978 21 C14 -0.0627 1.8093 0.2806 C.3 1 <0> -0.1724 22 C15 -0.5247 2.1934 -2.0750 C.3 1 <0> -0.0126 23 C16 -1.6109 2.7418 -3.0113 C.3 1 <0> -0.0669 24 C17 -1.8114 4.2022 -2.6939 C.2 1 <0> -0.1771 25 C18 -2.4808 5.2233 -3.4687 C.ar 1 <0> -0.0956 26 C19 -3.1360 5.2025 -4.7039 C.ar 1 <0> -0.0683 27 C20 -3.6661 6.3892 -5.1461 C.ar 1 <0> -0.1356 28 C21 -3.5629 7.5599 -4.4126 C.ar 1 <0> -0.0856 29 C22 -2.9215 7.6096 -3.1872 C.ar 1 <0> -0.1270 30 C23 -2.3743 6.4195 -2.7122 C.ar 1 <0> 0.1062 31 N1 -1.6906 6.1188 -1.5687 N.pl3 1 <0> -0.5645 32 H3 -1.4736 6.7512 -0.8659 H 1 <0> 0.4204 33 C24 -1.3575 4.7919 -1.5635 C.2 1 <0> 0.0522 34 C25 -0.6021 4.0401 -0.4954 C.3 1 <0> -0.0874 35 H4 0.4626 4.2628 -0.5658 H 1 <0> 0.2700 36 C26 -1.1198 4.4415 0.8871 C.3 1 <0> -0.1336 37 C27 -0.3660 3.6400 1.9546 C.3 1 <0> -0.0736 38 H5 -0.7519 3.8936 2.9419 H 1 <0> 0.1347 39 C28 1.1230 3.9850 1.8819 C.3 1 <0> -0.0823 40 H6 1.2593 5.0482 2.0794 H 1 <0> 0.1374 41 C29 1.8898 3.1708 2.9254 C.3 1 <0> 0.0896 42 H7 2.9494 3.4215 2.8754 H 1 <0> 0.0880 43 O6 1.3891 3.4744 4.2289 O.3 1 <0> -0.3618 44 C30 2.3633 3.3567 5.2677 C.3 1 <0> 0.0234 45 C31 1.6473 3.6586 0.5073 C.2 1 <0> 0.4170 46 O7 2.0922 2.5594 0.2756 O.2 1 <0> -0.3553 47 O8 1.6199 4.5891 -0.4598 O.3 1 <0> -0.3017 48 C32 2.2650 4.2529 -1.7165 C.3 1 <0> -0.0036 49 H8 9.1211 -0.3787 -0.5997 H 1 <0> 0.1118 50 H9 8.0222 0.8971 -0.0228 H 1 <0> 0.0617 51 H10 7.7192 -0.8021 0.4120 H 1 <0> 0.0619 52 H11 6.0870 0.4811 0.6475 H 1 <0> 0.1528 53 H12 2.1783 0.7182 -1.1084 H 1 <0> 0.1394 54 H13 6.2658 -2.4588 -3.2255 H 1 <0> 0.0498 55 H14 4.6452 -2.3571 -3.9547 H 1 <0> 0.0483 56 H15 6.0924 -2.1411 -4.9683 H 1 <0> 0.1008 57 H16 1.1509 -0.1401 -2.4779 H 1 <0> 0.0570 58 H17 1.5356 1.4552 -3.1674 H 1 <0> 0.0484 59 H18 1.0206 0.1258 -4.2331 H 1 <0> 0.1128 60 H19 0.0829 0.2664 2.5175 H 1 <0> 0.0902 61 H20 -0.1571 1.5572 3.7187 H 1 <0> 0.1140 62 H21 -0.2132 0.7476 0.0850 H 1 <0> 0.1236 63 H22 0.9978 2.0479 0.2001 H 1 <0> 0.2604 64 H23 0.4457 2.5910 -2.3720 H 1 <0> 0.1240 65 H24 -0.5066 1.1054 -2.1369 H 1 <0> 0.1302 66 H25 -2.5425 2.1991 -2.8510 H 1 <0> 0.0980 67 H26 -1.2943 2.6307 -4.0484 H 1 <0> 0.1176 68 H27 -3.2207 4.2950 -5.2834 H 1 <0> 0.1329 69 H28 -4.1795 6.4108 -6.0960 H 1 <0> 0.1264 70 H29 -3.9985 8.4645 -4.8104 H 1 <0> 0.1296 71 H30 -2.8486 8.5287 -2.6249 H 1 <0> 0.1340 72 H31 -0.9514 5.5069 1.0444 H 1 <0> 0.1087 73 H32 -2.1864 4.2272 0.9535 H 1 <0> 0.0927 74 H33 3.1878 4.0424 5.0721 H 1 <0> 0.0525 75 H34 1.9050 3.6035 6.2254 H 1 <0> 0.1018 76 H35 2.7404 2.3344 5.2981 H 1 <0> 0.0523 77 H36 1.7205 3.4409 -2.1985 H 1 <0> 0.0733 78 H37 2.2674 5.1262 -2.3687 H 1 <0> 0.1317 79 H38 3.2912 3.9392 -1.5255 H 1 <0> 0.0989 80 N2 -0.8583 2.5955 -0.6869 N.4 1 <0> -0.3718 81 H39 -1.8549 2.4119 -0.5215 H 1 <0> 0.4098 @BOND 1 1 2 1 2 1 49 1 3 1 50 1 4 1 51 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 52 1 10 5 6 ar 11 5 13 1 12 6 7 ar 13 6 53 1 14 7 8 ar 15 7 11 1 16 8 9 1 17 9 10 1 18 10 54 1 19 10 55 1 20 10 56 1 21 11 12 1 22 12 57 1 23 12 58 1 24 12 59 1 25 13 14 2 26 13 15 1 27 15 16 1 28 16 17 1 29 16 41 1 30 16 18 1 31 18 19 1 32 18 60 1 33 18 61 1 34 19 20 1 35 19 37 1 36 19 21 1 37 21 62 1 38 21 63 1 39 21 80 1 40 22 23 1 41 22 64 1 42 22 65 1 43 22 80 1 44 23 24 1 45 23 66 1 46 23 67 1 47 24 33 2 48 24 25 1 49 25 30 ar 50 25 26 ar 51 26 27 ar 52 26 68 1 53 27 28 ar 54 27 69 1 55 28 29 ar 56 28 70 1 57 29 30 ar 58 29 71 1 59 30 31 1 60 31 32 1 61 31 33 1 62 33 34 1 63 34 35 1 64 34 36 1 65 34 80 1 66 36 37 1 67 36 72 1 68 36 73 1 69 37 38 1 70 37 39 1 71 39 40 1 72 39 41 1 73 39 45 1 74 41 42 1 75 41 43 1 76 43 44 1 77 44 74 1 78 44 75 1 79 44 76 1 80 45 46 2 81 45 47 1 82 47 48 1 83 48 77 1 84 48 78 1 85 48 79 1 86 80 81 1 @MOLECULE ZINC13911941 74 76 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4252 0.8315 -0.0459 C.3 1 <0> -0.1521 2 C2 -0.0390 -0.6470 0.0314 C.3 1 <0> -0.0520 3 H1 0.5413 -0.9175 -0.8507 H 1 <0> 0.0769 4 C3 -1.2869 -1.4898 0.0896 C.2 1 <0> -0.1446 5 C4 -1.5208 -2.3791 -0.8434 C.2 1 <0> -0.1410 6 C5 -2.7687 -3.2219 -0.7852 C.3 1 <0> -0.0855 7 H2 -3.3490 -2.9514 0.0969 H 1 <0> 0.0719 8 C6 -2.3824 -4.7004 -0.7079 C.3 1 <0> -0.1473 9 C7 -3.6073 -2.9789 -2.0416 C.3 1 <0> 0.1346 10 C8 -2.7928 -3.3586 -3.2798 C.3 1 <0> -0.1424 11 C9 -4.8743 -3.8346 -1.9825 C.3 1 <0> -0.1826 12 O1 -3.9681 -1.5981 -2.1138 O.3 1 <0> -0.5557 13 C10 0.7997 -0.8900 1.2878 C.3 1 <0> -0.0672 14 H3 0.2271 -0.6352 2.1796 H 1 <0> 0.0711 15 C11 1.2624 -2.3692 1.3489 C.3 1 <0> -0.1160 16 C12 2.8149 -2.3383 1.4282 C.3 1 <0> -0.1167 17 C13 3.0957 -0.9552 2.0199 C.3 1 <0> -0.0592 18 H4 2.8751 -0.9401 3.0873 H 1 <0> 0.0833 19 C14 2.0823 -0.0746 1.2327 C.3 1 <0> -0.0511 20 C15 2.0855 1.3004 1.8587 C.3 1 <0> -0.1082 21 C16 3.4532 1.9400 1.5661 C.3 1 <0> -0.1186 22 C17 4.6014 1.1048 2.1291 C.3 1 <0> -0.0888 23 C18 4.4497 -0.3694 1.7502 C.2 1 <0> -0.0843 24 C19 5.4375 -1.0775 1.2133 C.2 1 <0> -0.1402 25 C20 6.7457 -0.4495 0.9714 C.2 1 <0> -0.1240 26 C21 7.6993 -1.1237 0.3377 C.2 1 <0> -0.1057 27 C22 7.4178 -2.4806 -0.2687 C.3 1 <0> -0.1236 28 C23 7.8894 -2.4700 -1.7266 C.3 1 <0> 0.1130 29 H5 7.7822 -3.4684 -2.1506 H 1 <0> 0.0637 30 C24 9.3584 -2.0472 -1.7824 C.3 1 <0> -0.1069 31 C25 9.5049 -0.6130 -1.2713 C.3 1 <0> 0.1117 32 H6 8.8635 0.0480 -1.8542 H 1 <0> 0.0671 33 C26 9.0925 -0.5511 0.1987 C.3 1 <0> -0.1149 34 O2 10.8653 -0.1962 -1.4045 O.3 1 <0> -0.5702 35 O3 7.0984 -1.5460 -2.4767 O.3 1 <0> -0.5602 36 C27 2.5435 0.0437 -0.2213 C.3 1 <0> -0.1529 37 H7 0.4774 1.4411 -0.0880 H 1 <0> 0.0671 38 H8 -1.0227 1.0046 -0.9409 H 1 <0> 0.0542 39 H9 -1.0055 1.1020 0.8363 H 1 <0> 0.0530 40 H10 -1.9884 -1.3607 0.9006 H 1 <0> 0.1020 41 H11 -0.8193 -2.5082 -1.6544 H 1 <0> 0.1066 42 H12 -1.8021 -4.9709 -1.5901 H 1 <0> 0.0610 43 H13 -1.7850 -4.8735 0.1871 H 1 <0> 0.0575 44 H14 -3.2850 -5.3100 -0.6658 H 1 <0> 0.0599 45 H15 -2.5176 -4.4119 -3.2248 H 1 <0> 0.0716 46 H16 -3.3902 -3.1855 -4.1749 H 1 <0> 0.0604 47 H17 -1.8902 -2.7490 -3.3219 H 1 <0> 0.0642 48 H18 -5.4546 -3.5641 -1.1003 H 1 <0> 0.0569 49 H19 -5.4717 -3.6615 -2.8776 H 1 <0> 0.0638 50 H20 -4.5991 -4.8879 -1.9274 H 1 <0> 0.0692 51 H21 -4.4874 -1.2873 -1.3595 H 1 <0> 0.3728 52 H22 0.8519 -2.8535 2.2350 H 1 <0> 0.0613 53 H23 0.9438 -2.8985 0.4509 H 1 <0> 0.0666 54 H24 3.1837 -3.1231 2.0886 H 1 <0> 0.0627 55 H25 3.2543 -2.4299 0.4348 H 1 <0> 0.0690 56 H26 1.2923 1.9075 1.4223 H 1 <0> 0.0708 57 H27 1.9388 1.2171 2.9355 H 1 <0> 0.0619 58 H28 3.5780 2.0339 0.4874 H 1 <0> 0.0685 59 H29 3.4838 2.9334 2.0137 H 1 <0> 0.0613 60 H30 5.5457 1.4811 1.7355 H 1 <0> 0.0707 61 H31 4.6073 1.1890 3.2159 H 1 <0> 0.0688 62 H32 5.2801 -2.1142 0.9546 H 1 <0> 0.1166 63 H33 6.9310 0.5596 1.3089 H 1 <0> 0.1136 64 H34 7.9579 -3.2483 0.2853 H 1 <0> 0.0818 65 H35 6.3474 -2.6832 -0.2317 H 1 <0> 0.0803 66 H36 9.9519 -2.7163 -1.1594 H 1 <0> 0.0820 67 H37 9.7126 -2.1029 -2.8117 H 1 <0> 0.0773 68 H38 9.0977 0.4854 0.5359 H 1 <0> 0.0700 69 H39 9.7905 -1.1371 0.7967 H 1 <0> 0.0809 70 H40 11.0320 0.7059 -1.0989 H 1 <0> 0.3788 71 H41 6.1537 -1.7525 -2.4840 H 1 <0> 0.3773 72 H42 1.8405 0.6650 -0.7761 H 1 <0> 0.0611 73 H43 3.5335 0.4986 -0.2526 H 1 <0> 0.0636 74 H44 2.5851 -0.9483 -0.6712 H 1 <0> 0.0532 @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 13 1 8 4 5 2 9 4 40 1 10 5 6 1 11 5 41 1 12 6 7 1 13 6 8 1 14 6 9 1 15 8 42 1 16 8 43 1 17 8 44 1 18 9 10 1 19 9 11 1 20 9 12 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 51 1 28 13 14 1 29 13 19 1 30 13 15 1 31 15 16 1 32 15 52 1 33 15 53 1 34 16 17 1 35 16 54 1 36 16 55 1 37 17 18 1 38 17 23 1 39 17 19 1 40 19 20 1 41 19 36 1 42 20 21 1 43 20 56 1 44 20 57 1 45 21 22 1 46 21 58 1 47 21 59 1 48 22 23 1 49 22 60 1 50 22 61 1 51 23 24 2 52 24 25 1 53 24 62 1 54 25 26 2 55 25 63 1 56 26 33 1 57 26 27 1 58 27 28 1 59 27 64 1 60 27 65 1 61 28 29 1 62 28 30 1 63 28 35 1 64 30 31 1 65 30 66 1 66 30 67 1 67 31 32 1 68 31 33 1 69 31 34 1 70 33 68 1 71 33 69 1 72 34 70 1 73 35 71 1 74 36 72 1 75 36 73 1 76 36 74 1 @MOLECULE ZINC03876158 56 59 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 0.6007 0.5908 -0.1910 C.3 1 <0> -0.1529 2 C2 0.6285 -0.9323 -0.0491 C.3 1 <0> -0.0643 3 H1 -0.3905 -1.3158 0.0023 H 1 <0> 0.0944 4 C3 1.3541 -1.5505 -1.2486 C.3 1 <0> -0.1118 5 C4 1.4931 -3.0599 -1.0424 C.3 1 <0> -0.1021 6 H2 0.5087 -3.5017 -0.8877 H 1 <0> 0.1133 7 C5 2.1509 -3.6888 -2.2571 C.3 1 <0> -0.0817 8 H3 3.1626 -3.3032 -2.3831 H 1 <0> 0.0884 9 C6 1.3678 -3.5749 -3.5701 C.3 1 <0> -0.1091 10 C7 1.9321 -4.7495 -4.4149 C.3 1 <0> -0.1479 11 C8 2.4922 -5.7836 -3.4067 C.3 1 <0> 0.0978 12 C9 2.1796 -5.2225 -2.0175 C.3 1 <0> -0.0377 13 C10 3.1884 -5.4848 -0.9161 C.3 1 <0> -0.1232 14 C11 2.6452 -4.8273 0.3625 C.3 1 <0> 0.0868 15 H4 3.3662 -4.9670 1.1680 H 1 <0> 0.0714 16 C12 2.3819 -3.3339 0.1811 C.3 1 <0> 0.1621 17 C13 1.6967 -2.7668 1.4282 C.3 1 <0> -0.0292 18 C14 1.3844 -1.3159 1.2092 C.2 1 <0> -0.0278 19 C15 1.7367 -0.3636 2.0618 C.2 1 <0> -0.2261 20 C16 2.4883 -0.6937 3.2826 C.2 1 <0> 0.4076 21 O1 2.7796 0.1717 4.0870 O.2 1 <0> -0.4570 22 C17 2.8805 -2.0950 3.5089 C.2 1 <0> -0.2099 23 C18 2.5145 -3.0303 2.6458 C.2 1 <0> -0.0687 24 C19 0.3603 -3.4927 1.5959 C.3 1 <0> -0.1366 25 F1 3.6087 -2.6824 0.0146 F 1 <0> -0.1919 26 O2 1.4149 -5.4579 0.7243 O.3 1 <0> -0.5420 27 C20 0.7950 -5.7045 -1.5799 C.3 1 <0> -0.1676 28 C21 1.8239 -7.1199 -3.6039 C.2 1 <0> 0.3396 29 O3 0.7261 -7.1781 -4.1035 O.2 1 <0> -0.4414 30 C22 2.5257 -8.3835 -3.1776 C.3 1 <0> -0.2017 31 O4 3.9073 -5.9091 -3.5609 O.3 1 <0> -0.5383 32 H5 1.6214 0.9697 -0.2420 H 1 <0> 0.0626 33 H6 0.0668 0.8612 -1.1020 H 1 <0> 0.0650 34 H7 0.0939 1.0268 0.6700 H 1 <0> 0.0635 35 H8 0.7821 -1.3595 -2.1566 H 1 <0> 0.0808 36 H9 2.3441 -1.1044 -1.3432 H 1 <0> 0.0753 37 H10 0.2998 -3.7043 -3.3946 H 1 <0> 0.0738 38 H11 1.5668 -2.6198 -4.0561 H 1 <0> 0.0737 39 H12 1.1364 -5.1991 -5.0089 H 1 <0> 0.0847 40 H13 2.7297 -4.3923 -5.0664 H 1 <0> 0.0795 41 H14 3.3003 -6.5582 -0.7629 H 1 <0> 0.0761 42 H15 4.1497 -5.0443 -1.1805 H 1 <0> 0.0897 43 H16 1.4693 0.6628 1.8586 H 1 <0> 0.1449 44 H17 3.4678 -2.3592 4.3759 H 1 <0> 0.1403 45 H18 2.8248 -4.0468 2.8377 H 1 <0> 0.1272 46 H19 0.5338 -4.4779 2.0289 H 1 <0> 0.1005 47 H20 -0.2868 -2.9147 2.2556 H 1 <0> 0.0545 48 H21 -0.1181 -3.6027 0.6227 H 1 <0> 0.0741 49 H22 1.4951 -6.4058 0.8980 H 1 <0> 0.3766 50 H23 0.1168 -5.6841 -2.4329 H 1 <0> 0.0562 51 H24 0.8686 -6.7229 -1.1984 H 1 <0> 0.0532 52 H25 0.4132 -5.0498 -0.7965 H 1 <0> 0.1079 53 H26 2.7257 -8.3445 -2.1068 H 1 <0> 0.0928 54 H27 1.8924 -9.2429 -3.3979 H 1 <0> 0.0816 55 H28 3.4667 -8.4772 -3.7197 H 1 <0> 0.0945 56 H29 4.1816 -6.2224 -4.4337 H 1 <0> 0.3784 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 1 6 2 18 1 7 2 4 1 8 4 5 1 9 4 35 1 10 4 36 1 11 5 6 1 12 5 16 1 13 5 7 1 14 7 8 1 15 7 12 1 16 7 9 1 17 9 10 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 28 1 25 11 31 1 26 12 13 1 27 12 27 1 28 13 14 1 29 13 41 1 30 13 42 1 31 14 15 1 32 14 16 1 33 14 26 1 34 16 17 1 35 16 25 1 36 17 23 1 37 17 18 1 38 17 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 2 45 22 44 1 46 23 45 1 47 24 46 1 48 24 47 1 49 24 48 1 50 26 49 1 51 27 50 1 52 27 51 1 53 27 52 1 54 28 29 2 55 28 30 1 56 30 53 1 57 30 54 1 58 30 55 1 59 31 56 1 @MOLECULE ZINC00056721 26 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1547 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0492 3 O1 0.6932 -0.4774 1.1597 O.3 1 <0> -0.3006 4 C3 0.8020 -1.8247 1.3057 C.ar 1 <0> 0.1921 5 C4 0.2604 -2.6828 0.3521 C.ar 1 <0> -0.2018 6 C5 0.3546 -4.0332 0.4731 C.ar 1 <0> 0.0140 7 C6 1.0107 -4.6197 1.5806 C.ar 1 <0> -0.0020 8 C7 1.5510 -3.7250 2.5328 C.ar 1 <0> -0.0796 9 C8 1.4586 -2.3607 2.4030 C.ar 1 <0> -0.1219 10 S1 2.2658 -4.8318 3.7244 S.3 1 <0> 0.1249 11 C9 1.8165 -6.3576 2.9091 C.2 1 <0> -0.4422 12 N1 1.1890 -5.9318 1.8469 N.2 1 <0> -0.3736 13 S2 2.1387 -8.0154 3.4117 S.o2 1 <0> 2.7381 14 O2 3.5473 -8.1923 3.3489 O.2 1 <0> -0.9371 15 O3 1.3964 -8.2298 4.6043 O.2 1 <0> -0.9317 16 N2 1.4848 -9.0116 2.2617 N.pl3 1 <0> -1.2315 17 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0693 18 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0837 19 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0693 20 H4 -1.0205 -0.3814 0.0098 H 1 <0> 0.0697 21 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0697 22 H6 -0.2474 -2.2649 -0.5046 H 1 <0> 0.1477 23 H7 -0.0778 -4.6673 -0.2867 H 1 <0> 0.1464 24 H8 1.8895 -1.7116 3.1509 H 1 <0> 0.1511 25 H9 1.8842 -9.8780 2.0868 H 1 <0> 0.4270 26 H10 0.7024 -8.7286 1.7631 H 1 <0> 0.4245 @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 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 22 1 13 6 7 ar 14 6 23 1 15 7 12 1 16 7 8 ar 17 8 9 ar 18 8 10 1 19 9 24 1 20 10 11 1 21 11 12 2 22 11 13 1 23 13 14 2 24 13 15 2 25 13 16 1 26 16 25 1 27 16 26 1 @MOLECULE ZINC00002094 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0388 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2964 3 C2 0.6068 -0.6081 -1.0575 C.ar 1 <0> -0.0795 4 C3 -0.1166 -0.9318 -2.2068 C.ar 1 <0> 0.4773 5 N1 0.5131 -1.5212 -3.2198 N.ar 1 <0> -0.6291 6 C4 1.7993 -1.7984 -3.1470 C.ar 1 <0> 0.3572 7 N2 2.5160 -1.5092 -2.0801 N.ar 1 <0> -0.6343 8 C5 1.9644 -0.9144 -1.0263 C.ar 1 <0> 0.3428 9 O2 2.7125 -0.6152 0.0651 O.3 1 <0> -0.3036 10 C6 4.0978 -0.9625 0.0170 C.3 1 <0> 0.0427 11 N3 -1.4726 -0.6434 -2.2911 N.2 1 <0> -1.0441 12 S1 -2.3183 -1.0330 -3.6606 S.o2 1 <0> 2.6359 13 O3 -1.7997 -0.2191 -4.7035 O.2 1 <0> -1.0205 14 O4 -2.3346 -2.4518 -3.7380 O.2 1 <0> -1.0184 15 C7 -3.9857 -0.5234 -3.4058 C.ar 1 <0> -0.6769 16 C8 -4.8944 -1.3964 -2.8363 C.ar 1 <0> 0.0247 17 C9 -6.2021 -1.0002 -2.6352 C.ar 1 <0> -0.2214 18 C10 -6.6040 0.2768 -3.0058 C.ar 1 <0> 0.2463 19 C11 -5.6885 1.1512 -3.5776 C.ar 1 <0> -0.2219 20 C12 -4.3811 0.7505 -3.7707 C.ar 1 <0> 0.0233 21 N4 -7.9258 0.6806 -2.8042 N.pl3 1 <0> -0.8767 22 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0270 23 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0434 24 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0767 25 H4 2.2803 -2.2773 -3.9871 H 1 <0> 0.1827 26 H5 4.5785 -0.6692 0.9503 H 1 <0> 0.0861 27 H6 4.1979 -2.0392 -0.1205 H 1 <0> 0.0547 28 H7 4.5737 -0.4441 -0.8154 H 1 <0> 0.0533 29 H8 -4.5814 -2.3892 -2.5487 H 1 <0> 0.1355 30 H9 -6.9114 -1.6825 -2.1907 H 1 <0> 0.1228 31 H10 -5.9979 2.1446 -3.8672 H 1 <0> 0.1224 32 H11 -3.6677 1.4313 -4.2112 H 1 <0> 0.1346 33 H12 -8.5643 0.0691 -2.4051 H 1 <0> 0.3974 34 H13 -8.2054 1.5726 -3.0634 H 1 <0> 0.3973 @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 11 1 10 5 6 ar 11 6 7 ar 12 6 25 1 13 7 8 ar 14 8 9 1 15 9 10 1 16 10 26 1 17 10 27 1 18 10 28 1 19 11 12 1 20 12 13 2 21 12 14 2 22 12 15 1 23 15 20 ar 24 15 16 ar 25 16 17 ar 26 16 29 1 27 17 18 ar 28 17 30 1 29 18 19 ar 30 18 21 1 31 19 20 ar 32 19 31 1 33 20 32 1 34 21 33 1 35 21 34 1 @MOLECULE ZINC03941829 73 75 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4324 1.5359 -0.3971 C.3 1 <0> -0.1427 2 C2 0.1920 0.0889 0.0380 C.3 1 <0> -0.1221 3 C3 0.8769 -0.1596 1.3834 C.3 1 <0> -0.1454 4 C4 -1.3114 -0.1586 0.1777 C.3 1 <0> 0.1260 5 N1 -1.5491 -1.5773 0.4550 N.pl3 1 <0> -0.9693 6 C5 -1.5122 -2.0703 1.8341 C.3 1 <0> 0.1136 7 C6 -2.8698 -1.8308 2.4978 C.3 1 <0> 0.1273 8 H1 -3.1309 -0.7754 2.4204 H 1 <0> 0.0588 9 C7 -2.7940 -2.2306 3.9727 C.3 1 <0> 0.1642 10 H2 -1.9750 -1.6950 4.4527 H 1 <0> 0.0857 11 C8 -2.5507 -3.7373 4.0808 C.3 1 <0> -0.0987 12 C9 -2.3538 -4.1118 5.5272 C.ar 1 <0> -0.0428 13 C10 -1.0864 -4.0960 6.0789 C.ar 1 <0> -0.1095 14 C11 -0.9058 -4.4395 7.4057 C.ar 1 <0> -0.1189 15 C12 -1.9926 -4.7983 8.1809 C.ar 1 <0> -0.1344 16 C13 -3.2602 -4.8132 7.6294 C.ar 1 <0> -0.1164 17 C14 -3.4413 -4.4656 6.3038 C.ar 1 <0> -0.1076 18 N2 -4.0551 -1.8907 4.6362 N.am 1 <0> -0.6840 19 C15 -4.0788 -1.6684 5.9653 C.2 1 <0> 0.6442 20 O1 -3.0541 -1.7499 6.6132 O.2 1 <0> -0.5792 21 O2 -5.2378 -1.3560 6.5750 O.3 1 <0> -0.3461 22 C16 -5.1893 -1.1335 7.9858 C.3 1 <0> 0.0777 23 H3 -4.2132 -0.7500 8.2829 H 1 <0> 0.0983 24 C17 -6.3215 -0.1690 8.4325 C.3 1 <0> -0.1570 25 C18 -6.5427 -0.6321 9.8945 C.3 1 <0> 0.0553 26 O3 -6.3625 -2.0570 9.8679 O.3 1 <0> -0.3825 27 C19 -5.5299 -2.4263 8.7579 C.3 1 <0> 0.0354 28 O4 -3.8661 -2.6174 1.8416 O.3 1 <0> -0.7240 29 P1 -5.1535 -1.9762 1.1181 P.3 1 <0> 2.1112 30 O5 -5.9274 -1.0706 2.1356 O.2 1 <0> -1.1856 31 O6 -4.6895 -1.1111 -0.1029 O.3 1 <0> -1.1662 32 O7 -6.0964 -3.1228 0.6174 O.3 1 <0> -1.1646 33 S1 -1.8594 -2.6237 -0.7904 S.o2 1 <0> 2.6898 34 O8 -2.5734 -3.7185 -0.2326 O.2 1 <0> -0.9183 35 O9 -2.3763 -1.8419 -1.8585 O.2 1 <0> -0.9292 36 C20 -0.3090 -3.2590 -1.3357 C.ar 1 <0> -0.7308 37 C21 0.3955 -2.6017 -2.3275 C.ar 1 <0> 0.0242 38 C22 1.6110 -3.0968 -2.7573 C.ar 1 <0> -0.2199 39 C23 2.1257 -4.2566 -2.1920 C.ar 1 <0> 0.2477 40 C24 1.4154 -4.9145 -1.1958 C.ar 1 <0> -0.2191 41 C25 0.2032 -4.4107 -0.7668 C.ar 1 <0> 0.0252 42 N3 3.3545 -4.7605 -2.6246 N.pl3 1 <0> -0.8770 43 H4 1.5034 1.7122 -0.4966 H 1 <0> 0.0479 44 H5 -0.0556 1.7130 -1.3555 H 1 <0> 0.0582 45 H6 0.0206 2.2134 0.3509 H 1 <0> 0.0564 46 H7 0.6038 -0.5886 -0.7100 H 1 <0> 0.0670 47 H8 0.3707 0.4134 2.1602 H 1 <0> 0.0559 48 H9 0.8284 -1.2214 1.6251 H 1 <0> 0.0604 49 H10 1.9197 0.1521 1.3233 H 1 <0> 0.0436 50 H11 -1.7039 0.4427 0.9978 H 1 <0> 0.0792 51 H12 -1.8130 0.1195 -0.7492 H 1 <0> 0.1002 52 H13 -1.2917 -3.1378 1.8325 H 1 <0> 0.0832 53 H14 -0.7380 -1.5403 2.3888 H 1 <0> 0.0797 54 H15 -3.4109 -4.2739 3.6805 H 1 <0> 0.0971 55 H16 -1.6597 -4.0032 3.5121 H 1 <0> 0.0825 56 H17 -0.2373 -3.8157 5.4733 H 1 <0> 0.1126 57 H18 0.0845 -4.4279 7.8365 H 1 <0> 0.1075 58 H19 -1.8514 -5.0674 9.2172 H 1 <0> 0.1064 59 H20 -4.1092 -5.0939 8.2350 H 1 <0> 0.1086 60 H21 -4.4321 -4.4736 5.8740 H 1 <0> 0.1134 61 H22 -4.8731 -1.8257 4.1189 H 1 <0> 0.4334 62 H23 -5.9909 0.8690 8.3950 H 1 <0> 0.0909 63 H24 -7.2207 -0.3148 7.8339 H 1 <0> 0.0963 64 H25 -5.8073 -0.1700 10.5531 H 1 <0> 0.0606 65 H26 -7.5527 -0.3845 10.2211 H 1 <0> 0.0887 66 H27 -6.0674 -3.1153 8.1064 H 1 <0> 0.0813 67 H28 -4.6136 -2.8944 9.1177 H 1 <0> 0.0800 68 H29 -0.0054 -1.7002 -2.7669 H 1 <0> 0.1366 69 H30 2.1605 -2.5832 -3.5322 H 1 <0> 0.1224 70 H31 1.8126 -5.8166 -0.7545 H 1 <0> 0.1232 71 H32 -0.3475 -4.9192 0.0107 H 1 <0> 0.1393 72 H33 3.8494 -4.3004 -3.3205 H 1 <0> 0.3968 73 H34 3.7129 -5.5704 -2.2291 H 1 <0> 0.3972 @BOND 1 1 2 1 2 1 43 1 3 1 44 1 4 1 45 1 5 2 3 1 6 2 4 1 7 2 46 1 8 3 47 1 9 3 48 1 10 3 49 1 11 4 5 1 12 4 50 1 13 4 51 1 14 5 6 1 15 5 33 1 16 6 7 1 17 6 52 1 18 6 53 1 19 7 8 1 20 7 9 1 21 7 28 1 22 9 10 1 23 9 11 1 24 9 18 1 25 11 12 1 26 11 54 1 27 11 55 1 28 12 17 ar 29 12 13 ar 30 13 14 ar 31 13 56 1 32 14 15 ar 33 14 57 1 34 15 16 ar 35 15 58 1 36 16 17 ar 37 16 59 1 38 17 60 1 39 18 19 am 40 18 61 1 41 19 20 2 42 19 21 1 43 21 22 1 44 22 23 1 45 22 27 1 46 22 24 1 47 24 25 1 48 24 62 1 49 24 63 1 50 25 26 1 51 25 64 1 52 25 65 1 53 26 27 1 54 27 66 1 55 27 67 1 56 28 29 1 57 29 30 2 58 29 31 1 59 29 32 1 60 33 34 2 61 33 35 2 62 33 36 1 63 36 41 ar 64 36 37 ar 65 37 38 ar 66 37 68 1 67 38 39 ar 68 38 69 1 69 39 40 ar 70 39 42 1 71 40 41 ar 72 40 70 1 73 41 71 1 74 42 72 1 75 42 73 1 @MOLECULE ZINC04214612 87 91 0 0 0 SMALL USER_CHARGES [2-oxo-2-[2,5,12-trihydroxy-4-[5-hydroxy-6-methyl-4-(2,2,2-trifluoroacetyl)amino-tetrahydropyran-2-yl]oxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-ethyl] pentanoate @ATOM 1 C1 0.0799 -1.6374 -2.7366 C.3 1 <0> -0.1538 2 C2 0.6757 -0.7696 -1.6262 C.3 1 <0> -0.1249 3 C3 -0.1555 -0.9303 -0.3518 C.3 1 <0> -0.1105 4 C4 0.4404 -0.0626 0.7585 C.3 1 <0> -0.1138 5 C5 -0.3783 -0.2209 2.0138 C.2 1 <0> 0.4612 6 O1 -1.3397 -0.9527 2.0197 O.2 1 <0> -0.5033 7 O2 -0.0395 0.4511 3.1253 O.3 1 <0> -0.3423 8 C6 -0.8732 0.2502 4.2970 C.3 1 <0> 0.0344 9 C7 -0.3435 1.0792 5.4385 C.2 1 <0> 0.3195 10 O3 0.6357 1.7682 5.2809 O.2 1 <0> -0.3892 11 C8 -1.0357 1.0483 6.7768 C.3 1 <0> 0.1101 12 C9 -0.7368 2.3364 7.5405 C.3 1 <0> -0.0996 13 C10 0.7132 2.3885 7.9488 C.ar 1 <0> -0.0450 14 C11 1.5133 1.2741 7.9761 C.ar 1 <0> -0.0763 15 C12 2.8532 1.3811 8.3716 C.ar 1 <0> 0.1894 16 C13 3.3878 2.6150 8.7360 C.ar 1 <0> -0.1433 17 C14 2.5670 3.7604 8.7045 C.ar 1 <0> -0.1307 18 C15 1.2358 3.6371 8.3106 C.ar 1 <0> 0.1536 19 O4 0.4400 4.7346 8.2769 O.3 1 <0> -0.4699 20 C16 3.1165 5.0725 9.0868 C.2 1 <0> 0.4373 21 O5 2.4093 6.0611 9.0576 O.2 1 <0> -0.4100 22 C17 4.5296 5.1849 9.5043 C.ar 1 <0> -0.0816 23 C18 5.0573 6.4195 9.8679 C.ar 1 <0> -0.1067 24 C19 6.3827 6.5198 10.2579 C.ar 1 <0> -0.0573 25 C20 7.1910 5.4016 10.2896 C.ar 1 <0> -0.1914 26 C21 6.6840 4.1568 9.9297 C.ar 1 <0> 0.1777 27 C22 5.3478 4.0404 9.5346 C.ar 1 <0> -0.1574 28 C23 4.7973 2.7279 9.1507 C.2 1 <0> 0.4322 29 O6 5.5056 1.7395 9.1759 O.2 1 <0> -0.3949 30 O7 7.4823 3.0611 9.9624 O.3 1 <0> -0.2827 31 C24 8.8360 3.2568 10.3762 C.3 1 <0> 0.0193 32 O8 3.6364 0.2742 8.4001 O.3 1 <0> -0.4540 33 C25 1.0135 -0.0930 7.5848 C.3 1 <0> 0.1413 34 H1 1.3680 -0.3316 6.5821 H 1 <0> 0.0907 35 C26 -0.5129 -0.1337 7.6018 C.3 1 <0> -0.1333 36 O9 1.5199 -1.0609 8.5060 O.3 1 <0> -0.3382 37 C27 1.6117 -2.3820 7.9690 C.3 1 <0> 0.2627 38 H2 0.6764 -2.6379 7.4711 H 1 <0> 0.0572 39 C28 1.8755 -3.3767 9.1024 C.3 1 <0> -0.1520 40 C29 2.0325 -4.7815 8.5123 C.3 1 <0> 0.1567 41 H3 1.1011 -5.0814 8.0320 H 1 <0> 0.1105 42 C30 3.1624 -4.7655 7.4781 C.3 1 <0> 0.0670 43 H4 3.2452 -5.7482 7.0139 H 1 <0> 0.0801 44 C31 2.8489 -3.7172 6.4074 C.3 1 <0> 0.0697 45 H5 1.9299 -3.9906 5.8890 H 1 <0> 0.0702 46 O10 2.6847 -2.4399 7.0269 O.3 1 <0> -0.3751 47 C32 4.0014 -3.6531 5.4032 C.3 1 <0> -0.1513 48 O11 4.3948 -4.4364 8.1223 O.3 1 <0> -0.5488 49 N1 2.3598 -5.7283 9.5811 N.am 1 <0> -0.6884 50 C33 1.3745 -6.2867 10.3118 C.2 1 <0> 0.4851 51 O12 0.2169 -6.0053 10.0844 O.2 1 <0> -0.4735 52 C34 1.7112 -7.2607 11.4114 C.3 1 <0> 0.4526 53 F1 0.5318 -7.7009 12.0217 F 1 <0> -0.1505 54 F2 2.3936 -8.3560 10.8712 F 1 <0> -0.1660 55 F3 2.5206 -6.6295 12.3619 F 1 <0> -0.1643 56 O13 -2.4459 0.9175 6.5866 O.3 1 <0> -0.5325 57 H6 0.6721 -1.5229 -3.6445 H 1 <0> 0.0567 58 H7 0.0895 -2.6821 -2.4259 H 1 <0> 0.0552 59 H8 -0.9463 -1.3254 -2.9304 H 1 <0> 0.0555 60 H9 0.6661 0.2751 -1.9369 H 1 <0> 0.0651 61 H10 1.7020 -1.0816 -1.4324 H 1 <0> 0.0649 62 H11 -0.1458 -1.9751 -0.0411 H 1 <0> 0.0726 63 H12 -1.1817 -0.6183 -0.5456 H 1 <0> 0.0730 64 H13 1.4666 -0.3745 0.9523 H 1 <0> 0.1084 65 H14 0.4307 0.9822 0.4478 H 1 <0> 0.1087 66 H15 -1.8112 0.5283 4.0903 H 1 <0> 0.0965 67 H16 -0.8598 -0.8033 4.5761 H 1 <0> 0.1050 68 H17 -0.9615 3.1919 6.9037 H 1 <0> 0.1013 69 H18 -1.3621 2.3785 8.4323 H 1 <0> 0.1098 70 H19 -0.0259 4.9082 9.1063 H 1 <0> 0.3963 71 H20 4.4331 7.3005 9.8465 H 1 <0> 0.1455 72 H21 6.7868 7.4808 10.5397 H 1 <0> 0.1416 73 H22 8.2228 5.4933 10.5952 H 1 <0> 0.1429 74 H23 9.3257 3.9559 9.6982 H 1 <0> 0.0594 75 H24 8.8517 3.6609 11.3884 H 1 <0> 0.0594 76 H25 9.3631 2.3030 10.3575 H 1 <0> 0.1071 77 H26 3.6446 -0.1800 9.2537 H 1 <0> 0.3985 78 H27 -0.8711 -0.0524 8.6281 H 1 <0> 0.1071 79 H28 -0.8603 -1.0695 7.1640 H 1 <0> 0.0924 80 H29 2.7895 -3.0976 9.6266 H 1 <0> 0.1015 81 H30 1.0377 -3.3650 9.7996 H 1 <0> 0.0901 82 H31 4.1610 -4.6404 4.9697 H 1 <0> 0.0768 83 H32 3.7553 -2.9445 4.6124 H 1 <0> 0.0734 84 H33 4.9091 -3.3287 5.9121 H 1 <0> 0.0733 85 H34 5.1552 -4.4082 7.5257 H 1 <0> 0.3875 86 H35 3.2856 -5.9534 9.7630 H 1 <0> 0.4202 87 H36 -2.8428 1.6384 6.0789 H 1 <0> 0.3887 @BOND 1 1 2 1 2 1 57 1 3 1 58 1 4 1 59 1 5 2 3 1 6 2 60 1 7 2 61 1 8 3 4 1 9 3 62 1 10 3 63 1 11 4 5 1 12 4 64 1 13 4 65 1 14 5 6 2 15 5 7 1 16 7 8 1 17 8 9 1 18 8 66 1 19 8 67 1 20 9 10 2 21 9 11 1 22 11 35 1 23 11 12 1 24 11 56 1 25 12 13 1 26 12 68 1 27 12 69 1 28 13 18 ar 29 13 14 ar 30 14 15 ar 31 14 33 1 32 15 16 ar 33 15 32 1 34 16 28 1 35 16 17 ar 36 17 18 ar 37 17 20 1 38 18 19 1 39 19 70 1 40 20 21 2 41 20 22 1 42 22 27 ar 43 22 23 ar 44 23 24 ar 45 23 71 1 46 24 25 ar 47 24 72 1 48 25 26 ar 49 25 73 1 50 26 27 ar 51 26 30 1 52 27 28 1 53 28 29 2 54 30 31 1 55 31 74 1 56 31 75 1 57 31 76 1 58 32 77 1 59 33 34 1 60 33 35 1 61 33 36 1 62 35 78 1 63 35 79 1 64 36 37 1 65 37 38 1 66 37 46 1 67 37 39 1 68 39 40 1 69 39 80 1 70 39 81 1 71 40 41 1 72 40 42 1 73 40 49 1 74 42 43 1 75 42 44 1 76 42 48 1 77 44 45 1 78 44 46 1 79 44 47 1 80 47 82 1 81 47 83 1 82 47 84 1 83 48 85 1 84 49 50 am 85 49 86 1 86 50 51 2 87 50 52 1 88 52 53 1 89 52 54 1 90 52 55 1 91 56 87 1 @MOLECULE ZINC01530599 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1467 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1352 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.1399 4 N1 -1.4134 -1.9985 0.0048 N.pl3 1 <0> -0.7253 5 C4 -2.5934 -2.7013 0.0123 C.2 1 <0> 0.6836 6 O1 -3.7723 -2.0418 0.0271 O.3 1 <0> -0.7481 7 N2 -2.5757 -4.0022 0.0052 N.2 1 <0> -1.1042 8 S1 -3.9984 -4.8496 0.0142 S.o2 1 <0> 2.6742 9 O2 -4.6173 -4.5909 1.2669 O.2 1 <0> -1.0059 10 O3 -4.6411 -4.5775 -1.2236 O.2 1 <0> -1.0059 11 C5 -3.5848 -6.5623 0.0010 C.ar 1 <0> -0.6254 12 C6 -3.4284 -7.2261 -1.2014 C.ar 1 <0> -0.0098 13 C7 -3.1039 -8.5696 -1.2124 C.ar 1 <0> -0.1369 14 C8 -2.9356 -9.2500 -0.0196 C.ar 1 <0> 0.0024 15 C9 -3.0922 -8.5851 1.1835 C.ar 1 <0> -0.1370 16 C10 -3.4111 -7.2403 1.1932 C.ar 1 <0> -0.0099 17 Cl1 -2.5285 -10.9376 -0.0326 Cl 1 <0> -0.0749 18 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0528 19 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0556 20 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0556 21 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0642 22 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0642 23 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.0545 24 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0545 25 H8 -0.5669 -2.4720 -0.0058 H 1 <0> 0.3928 26 H9 -3.5602 -6.6949 -2.1325 H 1 <0> 0.1476 27 H10 -2.9822 -9.0882 -2.1519 H 1 <0> 0.1378 28 H11 -2.9612 -9.1159 2.1150 H 1 <0> 0.1378 29 H12 -3.5287 -6.7200 2.1323 H 1 <0> 0.1477 @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 5 6 1 14 5 7 2 15 7 8 1 16 8 9 2 17 8 10 2 18 8 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 17 1 27 15 16 ar 28 15 28 1 29 16 29 1 @MOLECULE ZINC52955714 60 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.3987 1.3244 -5.1362 C.3 1 <0> -0.1508 2 C2 1.0905 -0.1340 -4.7912 C.3 1 <0> 0.0573 3 O1 2.2674 -0.9246 -4.9697 O.3 1 <0> -0.3521 4 C3 2.1655 -2.2370 -4.7069 C.2 1 <0> 0.4275 5 O2 1.1120 -2.6992 -4.3376 O.2 1 <0> -0.4940 6 C4 3.3651 -3.1340 -4.8726 C.3 1 <0> 0.0997 7 H1 4.1657 -2.7952 -4.2150 H 1 <0> 0.1169 8 C5 3.8426 -3.0839 -6.3253 C.3 1 <0> -0.0922 9 C6 5.1324 -3.8948 -6.4664 C.3 1 <0> -0.0769 10 C7 5.6027 -3.8454 -7.8972 C.ar 1 <0> -0.0756 11 C8 5.1712 -4.7992 -8.8000 C.ar 1 <0> -0.1131 12 C9 5.6026 -4.7539 -10.1125 C.ar 1 <0> -0.1191 13 C10 6.4653 -3.7546 -10.5224 C.ar 1 <0> -0.1295 14 C11 6.8962 -2.8003 -9.6198 C.ar 1 <0> -0.1225 15 C12 6.4613 -2.8430 -8.3084 C.ar 1 <0> -0.1194 16 N1 2.9969 -4.5131 -4.5254 N.3 1 <0> -0.6349 17 C13 3.1069 -4.7389 -3.0781 C.3 1 <0> 0.0705 18 H2 3.9453 -4.1649 -2.6834 H 1 <0> 0.0892 19 C14 1.8145 -4.2910 -2.3924 C.3 1 <0> -0.1648 20 C15 3.3334 -6.2052 -2.8142 C.2 1 <0> 0.5406 21 O3 2.8896 -7.0347 -3.5796 O.2 1 <0> -0.4806 22 N2 4.0291 -6.5947 -1.7276 N.am 1 <0> -0.5983 23 C16 4.5441 -5.7031 -0.6705 C.3 1 <0> 0.1335 24 C17 5.1995 -6.5986 0.3718 C.3 1 <0> 0.0203 25 C18 4.6100 -7.9925 0.1422 C.3 1 <0> -0.0760 26 C19 4.3970 -7.9848 -1.3940 C.3 1 <0> 0.0724 27 H3 5.3194 -8.2647 -1.9029 H 1 <0> 0.0689 28 C20 3.2829 -8.9262 -1.7730 C.2 1 <0> 0.5066 29 O4 2.1276 -8.5365 -1.7689 O.co2 1 <0> -0.6674 30 O5 3.5368 -10.0775 -2.0838 O.co2 1 <0> -0.6985 31 S1 7.0181 -6.6028 0.2291 S.3 1 <0> -0.2407 32 C21 7.5204 -5.4282 1.5511 C.3 1 <0> -0.0840 33 C22 6.5937 -5.7477 2.7527 C.3 1 <0> -0.0818 34 S2 4.9143 -6.0098 2.0701 S.3 1 <0> -0.2469 35 H4 2.1875 1.6939 -4.4809 H 1 <0> 0.0657 36 H5 1.7271 1.3908 -6.1734 H 1 <0> 0.0661 37 H6 0.5010 1.9275 -5.0000 H 1 <0> 0.0770 38 H7 0.7620 -0.2004 -3.7539 H 1 <0> 0.0656 39 H8 0.3017 -0.5035 -5.4464 H 1 <0> 0.0661 40 H9 3.0754 -3.5055 -6.9747 H 1 <0> 0.0720 41 H10 4.0312 -2.0488 -6.6102 H 1 <0> 0.0785 42 H11 5.8995 -3.4732 -5.8170 H 1 <0> 0.0710 43 H12 4.9438 -4.9298 -6.1814 H 1 <0> 0.0945 44 H13 4.4972 -5.5800 -8.4797 H 1 <0> 0.1256 45 H14 5.2660 -5.4995 -10.8176 H 1 <0> 0.1197 46 H15 6.8030 -3.7196 -11.5476 H 1 <0> 0.1171 47 H16 7.5704 -2.0197 -9.9400 H 1 <0> 0.1178 48 H17 6.7950 -2.0953 -7.6041 H 1 <0> 0.1199 49 H18 2.0698 -4.7341 -4.8565 H 1 <0> 0.3667 50 H19 1.7149 -3.2088 -2.4763 H 1 <0> 0.0630 51 H20 0.9627 -4.7726 -2.8726 H 1 <0> 0.0726 52 H21 1.8452 -4.5725 -1.3399 H 1 <0> 0.0603 53 H22 5.2797 -5.0153 -1.0876 H 1 <0> 0.0793 54 H23 3.7233 -5.1448 -0.2202 H 1 <0> 0.0804 55 H24 5.3149 -8.7695 0.4380 H 1 <0> 0.0969 56 H25 3.6607 -8.1073 0.6653 H 1 <0> 0.0980 57 H26 8.5632 -5.5899 1.8243 H 1 <0> 0.1233 58 H27 7.3703 -4.4004 1.2207 H 1 <0> 0.0988 59 H28 6.9361 -6.6510 3.2576 H 1 <0> 0.1019 60 H29 6.5860 -4.9104 3.4505 H 1 <0> 0.1180 @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 4 5 2 10 4 6 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 1 15 8 40 1 16 8 41 1 17 9 10 1 18 9 42 1 19 9 43 1 20 10 15 ar 21 10 11 ar 22 11 12 ar 23 11 44 1 24 12 13 ar 25 12 45 1 26 13 14 ar 27 13 46 1 28 14 15 ar 29 14 47 1 30 15 48 1 31 16 17 1 32 16 49 1 33 17 18 1 34 17 19 1 35 17 20 1 36 19 50 1 37 19 51 1 38 19 52 1 39 20 21 2 40 20 22 am 41 22 26 1 42 22 23 1 43 23 24 1 44 23 53 1 45 23 54 1 46 24 34 1 47 24 25 1 48 24 31 1 49 25 26 1 50 25 55 1 51 25 56 1 52 26 27 1 53 26 28 1 54 28 29 2 55 28 30 1 56 31 32 1 57 32 33 1 58 32 57 1 59 32 58 1 60 33 34 1 61 33 59 1 62 33 60 1 @MOLECULE ZINC00049141 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0431 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3195 3 C2 0.6253 -0.6179 1.0407 C.ar 1 <0> 0.1576 4 C3 0.6870 -2.0094 1.0941 C.ar 1 <0> -0.1098 5 C4 1.3330 -2.5900 2.1718 C.ar 1 <0> -0.1211 6 C5 1.8822 -1.7455 3.1375 C.ar 1 <0> 0.3624 7 N1 1.7742 -0.4337 3.0022 N.ar 1 <0> -0.3438 8 N2 1.1791 0.1030 1.9997 N.ar 1 <0> -0.2643 9 N3 2.5418 -2.2820 4.2409 N.2 1 <0> -1.0661 10 S1 3.1927 -1.2776 5.3854 S.o2 1 <0> 2.6319 11 O2 4.2497 -0.5705 4.7515 O.2 1 <0> -1.0220 12 O3 2.1025 -0.6164 6.0128 O.2 1 <0> -1.0219 13 C6 3.9359 -2.2996 6.6134 C.ar 1 <0> -0.6749 14 C7 3.1920 -2.7265 7.6982 C.ar 1 <0> 0.0229 15 C8 3.7714 -3.5276 8.6625 C.ar 1 <0> -0.2219 16 C9 5.1029 -3.9045 8.5418 C.ar 1 <0> 0.2448 17 C10 5.8473 -3.4739 7.4508 C.ar 1 <0> -0.2219 18 C11 5.2601 -2.6776 6.4872 C.ar 1 <0> 0.0228 19 N4 5.6922 -4.7142 9.5154 N.pl3 1 <0> -0.8772 20 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0524 21 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0852 22 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0524 23 H4 0.2438 -2.6162 0.3182 H 1 <0> 0.1365 24 H5 1.4094 -3.6634 2.2627 H 1 <0> 0.1429 25 H6 2.1569 -2.4328 7.7916 H 1 <0> 0.1352 26 H7 3.1900 -3.8603 9.5096 H 1 <0> 0.1223 27 H8 6.8828 -3.7648 7.3541 H 1 <0> 0.1223 28 H9 5.8369 -2.3461 5.6365 H 1 <0> 0.1353 29 H10 5.1715 -5.0140 10.2769 H 1 <0> 0.3971 30 H11 6.6221 -4.9768 9.4300 H 1 <0> 0.3972 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 24 1 12 6 7 ar 13 6 9 1 14 7 8 ar 15 9 10 1 16 10 11 2 17 10 12 2 18 10 13 1 19 13 18 ar 20 13 14 ar 21 14 15 ar 22 14 25 1 23 15 16 ar 24 15 26 1 25 16 17 ar 26 16 19 1 27 17 18 ar 28 17 27 1 29 18 28 1 30 19 29 1 31 19 30 1 @MOLECULE ZINC03633221 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1585 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1003 3 N1 0.6878 -0.4765 -1.2033 N.pl3 1 <0> -0.5609 4 C3 2.1353 -0.7012 -1.1821 C.3 1 <0> 0.1003 5 C4 2.4212 -2.1448 -0.7635 C.3 1 <0> -0.1585 6 C5 -0.0130 -0.7045 -2.3317 C.2 1 <0> 0.4678 7 S1 -1.6789 -0.4459 -2.3562 S.2 1 <0> -0.7328 8 S2 0.7761 -1.2482 -3.7189 S.3 1 <0> -0.7328 9 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0448 10 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0672 11 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0599 12 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0636 13 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.1022 14 H6 2.5453 -0.5232 -2.1762 H 1 <0> 0.1022 15 H7 2.5986 -0.0180 -0.4703 H 1 <0> 0.0636 16 H8 1.9579 -2.8280 -1.4752 H 1 <0> 0.0672 17 H9 3.4982 -2.3119 -0.7477 H 1 <0> 0.0599 18 H10 2.0113 -2.3228 0.2307 H 1 <0> 0.0448 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 12 1 7 2 13 1 8 3 4 1 9 3 6 1 10 4 5 1 11 4 14 1 12 4 15 1 13 5 16 1 14 5 17 1 15 5 18 1 16 6 7 2 17 6 8 1 @MOLECULE ZINC14294279 70 74 0 0 0 SMALL USER_CHARGES (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 5-(1-hydroxy-1-methyl-ethyl)-2-propyl-3-[[4-[2-(1H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate @ATOM 1 C1 3.2295 9.4269 -2.1493 C.3 1 <0> -0.1534 2 C2 3.6521 9.0275 -0.7341 C.3 1 <0> -0.1162 3 C3 5.1793 9.0208 -0.6407 C.3 1 <0> -0.0497 4 C4 5.5975 8.5114 0.7145 C.2 1 <0> 0.2624 5 N1 5.6925 9.2355 1.8006 N.2 1 <0> -0.4832 6 C5 6.0933 8.4714 2.8164 C.2 1 <0> 0.1165 7 C6 6.2532 7.1982 2.3434 C.2 1 <0> -0.0610 8 N2 5.9293 7.2401 1.0006 N.pl3 1 <0> -0.4173 9 C7 5.9498 6.1136 0.0642 C.3 1 <0> 0.1396 10 C8 7.2583 6.1054 -0.6833 C.ar 1 <0> -0.1121 11 C9 8.3736 5.5178 -0.1136 C.ar 1 <0> -0.1238 12 C10 9.5743 5.5069 -0.7936 C.ar 1 <0> -0.1062 13 C11 9.6621 6.0897 -2.0571 C.ar 1 <0> -0.0325 14 C12 8.5362 6.6855 -2.6237 C.ar 1 <0> 0.0146 15 C13 7.3393 6.6852 -1.9367 C.ar 1 <0> -0.1124 16 C14 10.9489 6.0812 -2.7925 C.ar 1 <0> -0.0382 17 C15 12.1167 6.5065 -2.1652 C.ar 1 <0> -0.1098 18 C16 13.3129 6.4975 -2.8538 C.ar 1 <0> -0.1318 19 C17 13.3622 6.0616 -4.1674 C.ar 1 <0> -0.1207 20 C18 12.2141 5.6419 -4.8072 C.ar 1 <0> -0.1004 21 C19 10.9972 5.6443 -4.1272 C.ar 1 <0> 0.0500 22 C20 9.7652 5.1894 -4.8058 C.2 1 <0> 0.1209 23 N3 8.3055 4.4341 -6.2605 N.2 1 <0> -0.2049 24 N4 7.7136 4.6973 -5.1462 N.2 1 <0> -0.1557 25 N5 8.5566 5.1406 -4.2849 N.2 1 <0> -0.3858 26 C21 6.6820 6.0235 3.1082 C.2 1 <0> 0.5459 27 O1 6.8695 6.1133 4.3063 O.2 1 <0> -0.4648 28 O2 6.8687 4.8431 2.4830 O.3 1 <0> -0.3561 29 C22 7.2936 3.7227 3.3031 C.3 1 <0> 0.1557 30 C23 7.4494 2.4981 2.4387 C.2 1 <0> -0.0585 31 C24 8.5546 2.1246 1.8139 C.2 1 <0> 0.0282 32 O3 8.2937 0.9761 1.1429 O.3 1 <0> -0.2362 33 C25 7.0103 0.6498 1.3654 C.2 1 <0> 0.5773 34 O4 6.4307 -0.3221 0.9210 O.2 1 <0> -0.4190 35 O5 6.4834 1.5855 2.1715 O.3 1 <0> -0.2352 36 C26 9.8750 2.8503 1.8437 C.3 1 <0> -0.0881 37 C27 6.3283 8.9286 4.2330 C.3 1 <0> 0.2117 38 C28 7.8210 8.8391 4.5568 C.3 1 <0> -0.1730 39 C29 5.8593 10.3769 4.3859 C.3 1 <0> -0.1648 40 O6 5.5951 8.0931 5.1310 O.3 1 <0> -0.5413 41 H1 2.1415 9.4316 -2.2158 H 1 <0> 0.0572 42 H2 3.6116 10.4224 -2.3753 H 1 <0> 0.0578 43 H3 3.6341 8.7112 -2.8649 H 1 <0> 0.0593 44 H4 3.2700 8.0320 -0.5081 H 1 <0> 0.0605 45 H5 3.2475 9.7431 -0.0184 H 1 <0> 0.0709 46 H6 5.5562 10.0340 -0.7802 H 1 <0> 0.1001 47 H7 5.5878 8.3714 -1.4149 H 1 <0> 0.0918 48 H8 5.1274 6.2147 -0.6440 H 1 <0> 0.1023 49 H9 5.8410 5.1801 0.6164 H 1 <0> 0.1110 50 H10 8.3043 5.0663 0.8650 H 1 <0> 0.1161 51 H11 10.4443 5.0475 -0.3480 H 1 <0> 0.1135 52 H12 8.5995 7.1427 -3.6001 H 1 <0> 0.1168 53 H13 6.4653 7.1422 -2.3766 H 1 <0> 0.1146 54 H14 12.0867 6.8432 -1.1395 H 1 <0> 0.1204 55 H15 14.2168 6.8278 -2.3637 H 1 <0> 0.1180 56 H16 14.3042 6.0543 -4.6956 H 1 <0> 0.1195 57 H17 12.2589 5.3075 -5.8331 H 1 <0> 0.1296 58 H18 8.2477 3.9586 3.7743 H 1 <0> 0.1135 59 H19 6.5457 3.5315 4.0726 H 1 <0> 0.1021 60 H20 10.4748 2.4795 2.6749 H 1 <0> 0.0986 61 H21 10.4057 2.6777 0.9073 H 1 <0> 0.0988 62 H22 9.6996 3.9186 1.9703 H 1 <0> 0.0999 63 H23 8.3802 9.4763 3.8718 H 1 <0> 0.0619 64 H24 7.9909 9.1698 5.5814 H 1 <0> 0.0628 65 H25 8.1551 7.8073 4.4479 H 1 <0> 0.0738 66 H26 4.7802 10.4267 4.2399 H 1 <0> 0.0644 67 H27 6.1078 10.7358 5.3847 H 1 <0> 0.0557 68 H28 6.3557 11.0000 3.6420 H 1 <0> 0.0728 69 H29 5.6997 8.3301 6.0627 H 1 <0> 0.3757 70 N6 9.6438 4.7511 -6.0664 N.2 1 <0> -0.4102 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 2 44 1 7 2 45 1 8 3 4 1 9 3 46 1 10 3 47 1 11 4 8 1 12 4 5 2 13 5 6 1 14 6 7 2 15 6 37 1 16 7 8 1 17 7 26 1 18 8 9 1 19 9 10 1 20 9 48 1 21 9 49 1 22 10 15 ar 23 10 11 ar 24 11 12 ar 25 11 50 1 26 12 13 ar 27 12 51 1 28 13 14 ar 29 13 16 1 30 14 15 ar 31 14 52 1 32 15 53 1 33 16 21 ar 34 16 17 ar 35 17 18 ar 36 17 54 1 37 18 19 ar 38 18 55 1 39 19 20 ar 40 19 56 1 41 20 21 ar 42 20 57 1 43 21 22 1 44 22 25 2 45 22 70 1 46 23 24 2 47 23 70 1 48 24 25 1 49 26 27 2 50 26 28 1 51 28 29 1 52 29 30 1 53 29 58 1 54 29 59 1 55 30 35 1 56 30 31 2 57 31 32 1 58 31 36 1 59 32 33 1 60 33 34 2 61 33 35 1 62 36 60 1 63 36 61 1 64 36 62 1 65 37 38 1 66 37 39 1 67 37 40 1 68 38 63 1 69 38 64 1 70 38 65 1 71 39 66 1 72 39 67 1 73 39 68 1 74 40 69 1 @MOLECULE ZINC00897085 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3889 0.0097 C.ar 1 <0> -0.0823 2 C2 1.1424 2.1034 0.0024 C.ar 1 <0> -0.0939 3 C3 2.3733 1.4284 -0.0129 C.ar 1 <0> -0.0685 4 C4 3.5939 2.1297 -0.0202 C.ar 1 <0> -0.0634 5 C5 4.7524 1.4066 -0.0348 C.ar 1 <0> -0.1163 6 C6 4.7030 0.0141 -0.0421 C.ar 1 <0> 0.0954 7 N1 3.5646 -0.6358 -0.0352 N.ar 1 <0> -0.4052 8 C7 2.3949 0.0115 -0.0208 C.ar 1 <0> 0.1644 9 C8 1.1773 -0.6905 -0.0134 C.ar 1 <0> -0.1407 10 C9 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0344 11 C10 1.1730 -2.1975 -0.0224 C.3 1 <0> 0.5150 12 F1 -0.1473 -2.6601 -0.0125 F 1 <0> -0.1722 13 F2 1.8201 -2.6588 -1.1737 F 1 <0> -0.1625 14 F3 1.8420 -2.6725 1.1107 F 1 <0> -0.1644 15 C11 5.9925 -0.7655 -0.0587 C.3 1 <0> 0.5198 16 F4 6.4042 -1.0140 1.2550 F 1 <0> -0.1626 17 F5 5.7943 -1.9806 -0.7231 F 1 <0> -0.1519 18 F6 6.9762 -0.0255 -0.7236 F 1 <0> -0.1649 19 C12 3.6215 3.6365 -0.0127 C.3 1 <0> 0.1370 20 H1 2.7812 4.0181 -0.5926 H 1 <0> 0.1450 21 C13 3.5180 4.1412 1.4280 C.3 1 <0> -0.0084 22 H2 2.6287 3.7202 1.8970 H 1 <0> 0.1529 23 C14 4.7599 3.7080 2.2100 C.3 1 <0> -0.1533 24 C15 4.6517 4.2152 3.6509 C.3 1 <0> -0.1344 25 C16 4.4776 5.7365 3.6345 C.3 1 <0> -0.1492 26 C17 3.2461 6.0945 2.7997 C.3 1 <0> -0.0072 27 N2 3.4230 5.6059 1.4269 N.4 1 <0> -0.4984 28 O1 4.8459 4.0934 -0.5907 O.3 1 <0> -0.5350 29 H3 -0.9632 1.9089 0.0261 H 1 <0> 0.1552 30 H4 1.1150 3.1831 0.0081 H 1 <0> 0.1397 31 H5 5.7060 1.9136 -0.0411 H 1 <0> 0.1579 32 H6 -0.9309 -0.5481 0.0084 H 1 <0> 0.1618 33 H7 4.8282 2.6202 2.2111 H 1 <0> 0.1133 34 H8 5.6498 4.1288 1.7419 H 1 <0> 0.0951 35 H9 3.7906 3.7549 4.1356 H 1 <0> 0.0846 36 H10 5.5593 3.9580 4.1969 H 1 <0> 0.1003 37 H11 4.3440 6.0986 4.6539 H 1 <0> 0.1163 38 H12 5.3616 6.1994 3.1960 H 1 <0> 0.0912 39 H13 2.3626 5.6314 3.2392 H 1 <0> 0.1319 40 H14 3.1191 7.1770 2.7861 H 1 <0> 0.1388 41 H15 4.2680 5.9965 1.0378 H 1 <0> 0.4323 42 H16 5.6376 3.7911 -0.1249 H 1 <0> 0.3908 43 H17 2.6340 5.8904 0.8659 H 1 <0> 0.4307 @BOND 1 1 10 ar 2 1 2 ar 3 1 29 1 4 2 3 ar 5 2 30 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 31 1 12 6 7 ar 13 6 15 1 14 7 8 ar 15 8 9 ar 16 9 10 ar 17 9 11 1 18 10 32 1 19 11 12 1 20 11 13 1 21 11 14 1 22 15 16 1 23 15 17 1 24 15 18 1 25 19 20 1 26 19 21 1 27 19 28 1 28 21 22 1 29 21 27 1 30 21 23 1 31 23 24 1 32 23 33 1 33 23 34 1 34 24 25 1 35 24 35 1 36 24 36 1 37 25 26 1 38 25 37 1 39 25 38 1 40 26 27 1 41 26 39 1 42 26 40 1 43 27 41 1 44 27 43 1 45 28 42 1 @MOLECULE ZINC03641271 14 14 0 0 0 SMALL USER_CHARGES 4-aminoisoxazolidin-3-one @ATOM 1 C1 1.4256 1.6528 -0.0027 C.3 1 <0> 0.0143 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0335 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1910 4 C3 -0.5721 1.6082 1.3180 C.2 1 <0> 0.4998 5 O1 -1.5739 1.2153 1.8773 O.2 1 <0> -0.4491 6 N1 0.2472 2.5889 1.7466 N.am 1 <0> -0.5630 7 O2 1.3103 2.8145 0.8411 O.3 1 <0> -0.1206 8 H2 2.1277 0.9348 0.4212 H 1 <0> 0.1337 9 H3 1.7224 1.9359 -1.0125 H 1 <0> 0.1456 10 H4 0.1231 3.0795 2.5741 H 1 <0> 0.4631 11 H5 -1.7341 1.2643 -1.1071 H 1 <0> 0.4511 12 H6 -0.7557 2.6080 -1.1621 H 1 <0> 0.4434 13 N2 -0.7698 1.5895 -1.1515 N.4 1 <0> -0.6280 14 H7 -0.3376 1.2395 -2.0146 H 1 <0> 0.4522 @BOND 1 1 7 1 2 1 2 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 10 1 12 11 13 1 13 12 13 1 14 13 14 1 @MOLECULE ZINC03874185 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3889 0.0097 C.ar 1 <0> -0.0793 2 C2 1.1424 2.1034 0.0024 C.ar 1 <0> -0.0909 3 C3 2.3733 1.4284 -0.0129 C.ar 1 <0> -0.0685 4 C4 3.5939 2.1297 -0.0202 C.ar 1 <0> -0.0866 5 C5 4.7524 1.4066 -0.0348 C.ar 1 <0> -0.1464 6 C6 4.7030 0.0141 -0.0421 C.ar 1 <0> 0.0956 7 N1 3.5646 -0.6358 -0.0352 N.ar 1 <0> -0.4007 8 C7 2.3949 0.0115 -0.0208 C.ar 1 <0> 0.1671 9 C8 1.1773 -0.6905 -0.0134 C.ar 1 <0> -0.1447 10 C9 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0280 11 C10 1.1730 -2.1975 -0.0224 C.3 1 <0> 0.5153 12 F1 -0.1473 -2.6601 -0.0125 F 1 <0> -0.1710 13 F2 1.8201 -2.6588 -1.1737 F 1 <0> -0.1621 14 F3 1.8420 -2.6725 1.1107 F 1 <0> -0.1651 15 C11 5.9925 -0.7655 -0.0587 C.3 1 <0> 0.5191 16 F4 6.4042 -1.0140 1.2550 F 1 <0> -0.1640 17 F5 5.7943 -1.9806 -0.7231 F 1 <0> -0.1495 18 F6 6.9762 -0.0255 -0.7236 F 1 <0> -0.1640 19 C12 3.6215 3.6365 -0.0127 C.3 1 <0> 0.1370 20 H1 2.7812 4.0181 -0.5926 H 1 <0> 0.1656 21 C13 3.5180 4.1412 1.4280 C.3 1 <0> -0.0057 22 H2 2.5839 3.7925 1.8685 H 1 <0> 0.1535 23 C14 3.5445 5.6712 1.4349 C.3 1 <0> -0.1348 24 C15 3.4405 6.1715 2.8785 C.3 1 <0> -0.1391 25 C16 4.5822 5.5676 3.7012 C.3 1 <0> -0.1487 26 C17 4.5172 4.0415 3.6104 C.3 1 <0> -0.0066 27 N2 4.6490 3.6257 2.2088 N.4 1 <0> -0.5111 28 O1 4.8459 4.0934 -0.5907 O.3 1 <0> -0.5165 29 H3 -0.9632 1.9089 0.0261 H 1 <0> 0.1585 30 H4 1.1150 3.1831 0.0081 H 1 <0> 0.1484 31 H5 5.7060 1.9136 -0.0411 H 1 <0> 0.1566 32 H6 -0.9309 -0.5481 0.0084 H 1 <0> 0.1637 33 H7 4.4784 6.0210 0.9948 H 1 <0> 0.1005 34 H8 2.7033 6.0524 0.8560 H 1 <0> 0.1177 35 H9 3.5158 7.2588 2.8937 H 1 <0> 0.1006 36 H10 2.4841 5.8653 3.3023 H 1 <0> 0.0839 37 H11 5.5375 5.9153 3.3082 H 1 <0> 0.0915 38 H12 4.4826 5.8748 4.7423 H 1 <0> 0.1170 39 H13 5.3286 3.6083 4.1952 H 1 <0> 0.1390 40 H14 3.5616 3.6949 4.0038 H 1 <0> 0.1336 41 H15 4.6599 2.6181 2.1580 H 1 <0> 0.4240 42 H16 5.6376 3.7911 -0.1249 H 1 <0> 0.3715 43 H17 5.5109 3.9889 1.8304 H 1 <0> 0.4234 @BOND 1 1 10 ar 2 1 2 ar 3 1 29 1 4 2 3 ar 5 2 30 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 31 1 12 6 7 ar 13 6 15 1 14 7 8 ar 15 8 9 ar 16 9 10 ar 17 9 11 1 18 10 32 1 19 11 12 1 20 11 13 1 21 11 14 1 22 15 16 1 23 15 17 1 24 15 18 1 25 19 20 1 26 19 21 1 27 19 28 1 28 21 22 1 29 21 27 1 30 21 23 1 31 23 24 1 32 23 33 1 33 23 34 1 34 24 25 1 35 24 35 1 36 24 36 1 37 25 26 1 38 25 37 1 39 25 38 1 40 26 27 1 41 26 39 1 42 26 40 1 43 27 41 1 44 27 43 1 45 28 42 1 @MOLECULE ZINC03876000 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0442 1.4975 0.0279 C.3 1 <0> -0.1941 2 C2 -0.0218 -0.0093 0.0125 C.2 1 <0> 0.3807 3 O1 -0.0243 -0.6238 1.0521 O.2 1 <0> -0.4673 4 C3 0.0036 -0.7492 -1.3001 C.3 1 <0> -0.1725 5 C4 0.0229 -2.2561 -1.0359 C.3 1 <0> 0.0660 6 H1 0.9202 -2.5149 -0.4737 H 1 <0> 0.0703 7 C5 0.0215 -2.9963 -2.3485 C.ar 1 <0> 0.0107 8 C6 -0.9669 -2.7462 -3.2820 C.ar 1 <0> -0.1074 9 C7 -0.9681 -3.4252 -4.4861 C.ar 1 <0> -0.0598 10 C8 0.0193 -4.3540 -4.7569 C.ar 1 <0> -0.0712 11 C9 1.0082 -4.6034 -3.8238 C.ar 1 <0> -0.0576 12 C10 1.0119 -3.9213 -2.6214 C.ar 1 <0> -0.1129 13 N1 0.0174 -5.0817 -6.0458 N.pl3 1 <0> 0.0436 14 O2 -0.8477 -4.8639 -6.8618 O.2 1 <0> -0.1750 15 O3 0.8810 -5.8940 -6.2827 O.3 1 <0> -0.1764 16 C11 -1.1973 -2.6422 -0.2402 C.2 1 <0> -0.4390 17 C12 -2.2922 -1.8229 -0.2209 C.2 1 <0> 0.3505 18 C13 -3.4575 -2.2456 0.5713 C.ar 1 <0> -0.1688 19 C14 -4.6091 -1.4582 0.6352 C.ar 1 <0> -0.0406 20 C15 -5.6830 -1.8828 1.3855 C.ar 1 <0> -0.1675 21 C16 -5.6240 -3.0852 2.0749 C.ar 1 <0> -0.0821 22 C17 -4.4928 -3.8719 2.0205 C.ar 1 <0> -0.1547 23 C18 -3.3987 -3.4624 1.2692 C.ar 1 <0> 0.1531 24 O4 -2.2835 -4.2214 1.2040 O.3 1 <0> -0.2978 25 C19 -1.2170 -3.8466 0.4795 C.2 1 <0> 0.5184 26 O5 -0.2369 -4.5703 0.4502 O.2 1 <0> -0.5360 27 O6 -2.3031 -0.6586 -0.9092 O.3 1 <0> -0.6577 28 H2 0.9779 1.8759 0.0430 H 1 <0> 0.0772 29 H3 -0.5536 1.8624 -0.8640 H 1 <0> 0.0798 30 H4 -0.5730 1.8440 0.9158 H 1 <0> 0.0715 31 H5 -0.8839 -0.4931 -1.8788 H 1 <0> 0.1565 32 H6 0.8958 -0.4669 -1.8591 H 1 <0> 0.0587 33 H7 -1.7383 -2.0206 -3.0705 H 1 <0> 0.1533 34 H8 -1.7407 -3.2303 -5.2151 H 1 <0> 0.1455 35 H9 1.7794 -5.3293 -4.0352 H 1 <0> 0.1454 36 H10 1.7866 -4.1134 -1.8939 H 1 <0> 0.1435 37 H11 -4.6571 -0.5216 0.0996 H 1 <0> 0.1348 38 H12 -6.5753 -1.2766 1.4378 H 1 <0> 0.1222 39 H13 -6.4723 -3.4082 2.6602 H 1 <0> 0.1264 40 H14 -4.4576 -4.8059 2.5617 H 1 <0> 0.1307 @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 31 1 9 4 32 1 10 5 6 1 11 5 7 1 12 5 16 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 33 1 17 9 10 ar 18 9 34 1 19 10 11 ar 20 10 13 1 21 11 12 ar 22 11 35 1 23 12 36 1 24 13 14 2 25 13 15 1 26 16 25 1 27 16 17 2 28 17 18 1 29 17 27 1 30 18 23 ar 31 18 19 ar 32 19 20 ar 33 19 37 1 34 20 21 ar 35 20 38 1 36 21 22 ar 37 21 39 1 38 22 23 ar 39 22 40 1 40 23 24 1 41 24 25 1 42 25 26 2 @MOLECULE ZINC00538450 50 52 0 0 0 SMALL USER_CHARGES 1-[4,4-bis(3-methyl-2-thienyl)but-3-enyl]piperidine-3-carboxylic acid @ATOM 1 C1 4.5649 11.3595 -1.6961 C.3 1 <0> -0.1033 2 C2 4.1114 10.1680 -2.4997 C.2 1 <0> -0.0869 3 C3 3.1562 10.3065 -3.4824 C.2 1 <0> -0.1555 4 C4 2.7693 9.2126 -4.1880 C.2 1 <0> -0.1569 5 S1 3.7770 7.9271 -3.4676 S.3 1 <0> 0.0415 6 C5 4.6408 8.9265 -2.2665 C.2 1 <0> -0.1306 7 C6 5.6650 8.5209 -1.2815 C.2 1 <0> 0.0753 8 C7 5.3026 7.8588 -0.1687 C.2 1 <0> -0.1351 9 C8 3.8720 7.4229 0.0165 C.3 1 <0> -0.1195 10 C9 3.8292 5.9197 0.2979 C.3 1 <0> -0.0003 11 C10 1.8546 6.0932 1.6876 C.3 1 <0> -0.0036 12 C11 0.3657 5.7478 1.7654 C.3 1 <0> -0.1439 13 C12 0.2007 4.2259 1.7970 C.3 1 <0> -0.1144 14 C13 0.8557 3.6234 0.5509 C.3 1 <0> -0.1527 15 H1 0.3497 3.9930 -0.3409 H 1 <0> 0.0906 16 C14 2.3303 4.0303 0.5084 C.3 1 <0> 0.0196 17 C15 0.7496 2.1210 0.6033 C.2 1 <0> 0.4700 18 O1 1.7506 1.4444 0.6028 O.co2 1 <0> -0.6291 19 C16 7.0875 8.8430 -1.5194 C.2 1 <0> -0.1389 20 C17 7.6765 9.3776 -2.6344 C.2 1 <0> -0.0855 21 C18 9.0371 9.5924 -2.6259 C.2 1 <0> -0.1586 22 C19 9.7510 9.2692 -1.5169 C.2 1 <0> -0.1568 23 S2 8.4843 8.6437 -0.4255 S.3 1 <0> 0.0594 24 C20 6.8520 9.7237 -3.8474 C.3 1 <0> -0.1108 25 H2 5.3596 11.8782 -2.2324 H 1 <0> 0.0730 26 H3 3.7249 12.0378 -1.5463 H 1 <0> 0.0693 27 H4 4.9384 11.0244 -0.7285 H 1 <0> 0.0666 28 H5 2.7208 11.2729 -3.6894 H 1 <0> 0.1397 29 H6 2.0424 9.1400 -4.9834 H 1 <0> 0.1906 30 H7 6.0369 7.6394 0.5923 H 1 <0> 0.1355 31 H8 3.3060 7.6392 -0.8896 H 1 <0> 0.0944 32 H9 3.4336 7.9624 0.8561 H 1 <0> 0.0995 33 H10 4.3952 5.7034 1.2040 H 1 <0> 0.1321 34 H11 4.2676 5.3802 -0.5417 H 1 <0> 0.1289 35 H12 1.9748 7.1759 1.6505 H 1 <0> 0.1208 36 H13 2.3647 5.7012 2.5675 H 1 <0> 0.1273 37 H14 -0.1476 6.1514 0.8926 H 1 <0> 0.0828 38 H15 -0.0611 6.1790 2.6709 H 1 <0> 0.1055 39 H16 -0.8598 3.9746 1.8086 H 1 <0> 0.0972 40 H17 0.6806 3.8260 2.6902 H 1 <0> 0.0740 41 H18 2.8383 3.6480 1.3938 H 1 <0> 0.1308 42 H19 2.7961 3.6148 -0.3852 H 1 <0> 0.1268 43 H20 9.5297 10.0130 -3.4901 H 1 <0> 0.1385 44 H21 10.8116 9.3691 -1.3393 H 1 <0> 0.1909 45 H22 6.4059 10.7093 -3.7144 H 1 <0> 0.0719 46 H23 7.4903 9.7300 -4.7310 H 1 <0> 0.0648 47 H24 6.0633 8.9821 -3.9743 H 1 <0> 0.0741 48 N1 2.4198 5.5049 0.4545 N.4 1 <0> -0.3943 49 H25 1.8815 5.8419 -0.3523 H 1 <0> 0.4214 50 O2 -0.4569 1.5346 0.6507 O.co2 1 <0> -0.7366 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 6 2 6 2 3 1 7 3 4 2 8 3 28 1 9 4 5 1 10 4 29 1 11 5 6 1 12 6 7 1 13 7 8 2 14 7 19 1 15 8 9 1 16 8 30 1 17 9 10 1 18 9 31 1 19 9 32 1 20 10 33 1 21 10 34 1 22 10 48 1 23 11 12 1 24 11 35 1 25 11 36 1 26 11 48 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 16 1 35 14 17 1 36 16 41 1 37 16 42 1 38 16 48 1 39 17 18 2 40 17 50 1 41 19 23 1 42 19 20 2 43 20 21 1 44 20 24 1 45 21 22 2 46 21 43 1 47 22 23 1 48 22 44 1 49 24 45 1 50 24 46 1 51 24 47 1 52 48 49 1 @MOLECULE ZINC03871094 23 23 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> 0.5219 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.4459 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.5744 5 C3 -1.1370 -2.0844 0.0017 C.cat 1 <0> 0.2834 6 N2 -2.1488 -2.9297 0.0015 N.pl3 1 <0> -0.2921 7 N3 -1.9735 -4.1810 -0.0061 N.pl3 1 <0> -0.2378 8 C4 -0.7441 -4.6562 -0.0139 C.2 1 <0> -0.2876 9 S1 0.1857 -3.1297 -0.0171 S.3 1 <0> 0.7078 10 S2 -0.1775 -6.3245 -0.0254 S.o2 1 <0> 2.4795 11 O2 1.1346 -6.3116 0.5199 O.2 1 <0> -0.9476 12 O3 -1.2237 -7.1126 0.5256 O.2 1 <0> -0.9613 13 N4 -0.0268 -6.7795 -1.6106 N.2 1 <0> -1.2337 14 C5 -3.5158 -2.4029 0.0107 C.3 1 <0> -0.0014 15 H1 1.0042 1.8801 0.0026 H 1 <0> 0.1343 16 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.1238 17 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.1231 18 H4 0.2764 -7.6740 -1.8317 H 1 <0> 0.3684 19 H5 -3.8595 -2.2664 -1.0147 H 1 <0> 0.1517 20 H6 -4.1725 -3.1057 0.5235 H 1 <0> 0.1520 21 H7 -3.5325 -1.4448 0.5301 H 1 <0> 0.1460 22 H8 -2.0023 -0.2203 0.0200 H 1 <0> 0.4528 23 H9 -2.7334 -4.7838 -0.0058 H 1 <0> 0.5027 @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 22 1 9 5 9 1 10 5 6 2 11 6 7 1 12 6 14 1 13 7 8 2 14 7 23 1 15 8 9 1 16 8 10 1 17 10 11 2 18 10 12 2 19 10 13 1 20 13 18 1 21 14 19 1 22 14 20 1 23 14 21 1 @MOLECULE ZINC13523529 48 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3646 0.0095 C.2 1 <0> -0.0520 2 C2 1.2671 1.7717 -0.0005 C.2 1 <0> 0.0053 3 N1 2.0482 0.6814 -0.0138 N.2 1 <0> -0.4496 4 C3 1.2973 -0.3859 -0.0124 C.2 1 <0> 0.1836 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5695 6 H1 -0.7708 -0.5902 0.0065 H 1 <0> 0.4178 7 C4 1.7427 3.2017 0.0026 C.3 1 <0> -0.0448 8 C5 2.7000 3.4183 1.1763 C.3 1 <0> 0.1519 9 H2 2.2107 3.1209 2.1039 H 1 <0> 0.1093 10 C6 3.0793 4.8747 1.2530 C.2 1 <0> 0.5368 11 O1 4.2421 5.2046 1.1527 O.2 1 <0> -0.5183 12 N3 2.1264 5.8107 1.4331 N.am 1 <0> -0.6005 13 C7 0.6824 5.5503 1.5763 C.3 1 <0> 0.0921 14 C8 0.1338 6.7740 2.3516 C.3 1 <0> -0.1321 15 C9 0.9831 7.9272 1.7549 C.3 1 <0> -0.1247 16 C10 2.3556 7.2600 1.5256 C.3 1 <0> 0.1184 17 H3 3.0199 7.4776 2.3619 H 1 <0> 0.1045 18 C11 2.9605 7.7663 0.2416 C.2 1 <0> 0.5097 19 O2 3.1823 6.9966 -0.6691 O.2 1 <0> -0.5206 20 N4 3.2550 9.0744 0.1052 N.am 1 <0> -0.8547 21 N5 3.9054 2.6094 0.9790 N.am 1 <0> -0.7118 22 C12 3.9231 1.3198 1.3703 C.2 1 <0> 0.5303 23 O3 2.9411 0.8290 1.8857 O.2 1 <0> -0.5056 24 C13 5.1631 0.4878 1.1673 C.3 1 <0> 0.1200 25 H4 6.0523 1.0747 1.3971 H 1 <0> 0.1056 26 C14 5.2263 -0.0316 -0.2862 C.3 1 <0> -0.1119 27 C15 4.5572 -1.4194 -0.1545 C.3 1 <0> -0.1539 28 C16 4.7696 -1.7976 1.2948 C.2 1 <0> 0.5292 29 O4 4.6482 -2.9170 1.7456 O.2 1 <0> -0.5364 30 N6 5.1139 -0.7115 2.0118 N.am 1 <0> -0.7093 31 H5 -0.8922 1.9965 0.0253 H 1 <0> 0.1694 32 H6 1.6529 -1.4057 -0.0218 H 1 <0> 0.1960 33 H7 2.2605 3.4145 -0.9326 H 1 <0> 0.0836 34 H8 0.8868 3.8690 0.1039 H 1 <0> 0.0881 35 H9 0.2107 5.4796 0.5962 H 1 <0> 0.0785 36 H10 0.5165 4.6354 2.1450 H 1 <0> 0.0865 37 H11 -0.9264 6.9231 2.1466 H 1 <0> 0.0928 38 H12 0.3124 6.6706 3.4219 H 1 <0> 0.0836 39 H13 0.5564 8.2733 0.8135 H 1 <0> 0.0846 40 H14 1.0704 8.7494 2.4652 H 1 <0> 0.0948 41 H15 3.0776 9.6900 0.8335 H 1 <0> 0.4008 42 H16 3.6443 9.4003 -0.7213 H 1 <0> 0.4039 43 H17 4.6908 3.0020 0.5667 H 1 <0> 0.4065 44 H18 4.6578 0.6135 -0.9561 H 1 <0> 0.1012 45 H19 6.2589 -0.1268 -0.6219 H 1 <0> 0.0884 46 H20 3.4927 -1.3526 -0.3792 H 1 <0> 0.1106 47 H21 5.0423 -2.1408 -0.8120 H 1 <0> 0.1001 48 H22 5.3051 -0.7194 2.9628 H 1 <0> 0.4115 @BOND 1 1 5 1 2 1 2 2 3 1 31 1 4 2 3 1 5 2 7 1 6 3 4 2 7 4 5 1 8 4 32 1 9 5 6 1 10 7 8 1 11 7 33 1 12 7 34 1 13 8 9 1 14 8 10 1 15 8 21 1 16 10 11 2 17 10 12 am 18 12 16 1 19 12 13 1 20 13 14 1 21 13 35 1 22 13 36 1 23 14 15 1 24 14 37 1 25 14 38 1 26 15 16 1 27 15 39 1 28 15 40 1 29 16 17 1 30 16 18 1 31 18 19 2 32 18 20 am 33 20 41 1 34 20 42 1 35 21 22 am 36 21 43 1 37 22 23 2 38 22 24 1 39 24 25 1 40 24 30 1 41 24 26 1 42 26 27 1 43 26 44 1 44 26 45 1 45 27 28 1 46 27 46 1 47 27 47 1 48 28 29 2 49 28 30 am 50 30 48 1 @MOLECULE ZINC52955754 78 85 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1598 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.3133 3 C3 -1.4086 -0.5377 0.0380 C.2 1 <0> 0.4974 4 O1 -2.2623 -0.3468 -0.8020 O.2 1 <0> -0.4339 5 N1 -1.5558 -1.2594 1.1573 N.am 1 <0> -0.6473 6 C4 -2.7811 -1.9072 1.6465 C.3 1 <0> 0.1676 7 H1 -3.6534 -1.4191 1.2119 H 1 <0> 0.1300 8 C5 -2.8196 -1.7737 3.1514 C.2 1 <0> 0.5375 9 O2 -3.8398 -2.0375 3.7517 O.2 1 <0> -0.5175 10 N2 -1.7377 -1.3673 3.8288 N.am 1 <0> -0.6093 11 C6 -1.4988 -1.5056 5.2814 C.3 1 <0> 0.1034 12 C7 -0.0115 -1.9469 5.3401 C.3 1 <0> -0.1312 13 C8 0.6366 -1.0970 4.2194 C.3 1 <0> -0.1233 14 C9 -0.5254 -0.7335 3.2794 C.3 1 <0> 0.1538 15 H2 -0.6515 0.3483 3.2363 H 1 <0> 0.1080 16 C10 -0.2721 -1.3061 1.8801 C.3 1 <0> 0.4673 17 O3 0.6632 -0.4897 1.1757 O.3 1 <0> -0.3435 18 O4 0.1968 -2.6529 1.9727 O.3 1 <0> -0.5263 19 C11 -2.7719 -3.3873 1.2591 C.3 1 <0> -0.0853 20 C12 -2.8289 -3.5142 -0.2414 C.ar 1 <0> -0.0817 21 C13 -4.0511 -3.5865 -0.8831 C.ar 1 <0> -0.1070 22 C14 -4.1034 -3.7029 -2.2595 C.ar 1 <0> -0.1106 23 C15 -2.9333 -3.7466 -2.9944 C.ar 1 <0> -0.1120 24 C16 -1.7111 -3.6735 -2.3528 C.ar 1 <0> -0.1118 25 C17 -1.6589 -3.5527 -0.9767 C.ar 1 <0> -0.1084 26 N3 0.6928 -0.4872 -1.1962 N.am 1 <0> -0.7275 27 C18 0.2164 -0.1795 -2.4188 C.2 1 <0> 0.5285 28 O5 -0.7840 0.4974 -2.5271 O.2 1 <0> -0.4880 29 C19 0.9270 -0.6765 -3.6514 C.3 1 <0> -0.0630 30 H3 0.9504 -1.7663 -3.6472 H 1 <0> 0.1181 31 C20 0.1958 -0.1806 -4.9041 C.3 1 <0> 0.0825 32 N4 0.9628 -0.5942 -6.0830 N.3 1 <0> -0.5483 33 C21 2.2749 0.0353 -6.1576 C.3 1 <0> 0.1366 34 H4 2.1214 1.0445 -6.5397 H 1 <0> 0.0461 35 C22 3.1440 -0.7043 -7.1841 C.3 1 <0> -0.0234 36 C23 4.5347 -0.1256 -7.1705 C.2 1 <0> -0.1688 37 C24 5.5321 -0.0509 -8.0454 C.2 1 <0> 0.0582 38 N5 6.6182 0.6012 -7.4823 N.pl3 1 <0> -0.5950 39 H5 7.4585 0.7703 -7.9365 H 1 <0> 0.4165 40 C25 6.3388 0.9715 -6.2015 C.ar 1 <0> 0.1104 41 C26 5.0313 0.5354 -5.9692 C.ar 1 <0> -0.1301 42 C27 4.3076 0.7145 -4.7717 C.ar 1 <0> -0.0067 43 C28 4.9810 1.3610 -3.7605 C.ar 1 <0> -0.1265 44 C29 6.2881 1.7959 -3.9689 C.ar 1 <0> -0.0972 45 C30 6.9904 1.6250 -5.1564 C.ar 1 <0> -0.1200 46 C31 2.9379 0.1689 -4.8123 C.2 1 <0> -0.0470 47 C32 2.3326 -0.1393 -3.6774 C.2 1 <0> -0.1416 48 C33 0.1978 -0.3645 -7.3159 C.3 1 <0> 0.0279 49 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0833 50 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.1032 51 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0737 52 H9 -1.6393 -0.5513 5.7890 H 1 <0> 0.0802 53 H10 -2.1465 -2.2711 5.7087 H 1 <0> 0.0906 54 H11 0.4254 -1.7068 6.3094 H 1 <0> 0.0885 55 H12 0.0852 -3.0108 5.1238 H 1 <0> 0.0801 56 H13 1.0829 -0.1947 4.6375 H 1 <0> 0.0861 57 H14 1.3872 -1.6807 3.6865 H 1 <0> 0.0960 58 H15 0.3344 -3.0811 1.1167 H 1 <0> 0.3836 59 H16 -1.8589 -3.8540 1.6289 H 1 <0> 0.0892 60 H17 -3.6372 -3.8833 1.6988 H 1 <0> 0.0994 61 H18 -4.9653 -3.5523 -0.3090 H 1 <0> 0.1218 62 H19 -5.0583 -3.7601 -2.7608 H 1 <0> 0.1222 63 H20 -2.9741 -3.8383 -4.0697 H 1 <0> 0.1212 64 H21 -0.7969 -3.7080 -2.9269 H 1 <0> 0.1181 65 H22 -0.7041 -3.4918 -0.4758 H 1 <0> 0.1024 66 H23 1.4930 -1.0287 -1.1096 H 1 <0> 0.4081 67 H24 -0.8016 -0.6185 -4.9437 H 1 <0> 0.0907 68 H25 0.1212 0.9066 -4.8785 H 1 <0> 0.0484 69 H26 3.1881 -1.7628 -6.9279 H 1 <0> 0.0843 70 H27 2.7115 -0.5880 -8.1778 H 1 <0> 0.0767 71 H28 5.5011 -0.4425 -9.0514 H 1 <0> 0.1696 72 H29 4.4981 1.5309 -2.8095 H 1 <0> 0.1228 73 H30 6.7885 2.2989 -3.1547 H 1 <0> 0.1226 74 H31 8.0028 1.9848 -5.2653 H 1 <0> 0.1286 75 H32 2.8644 -0.0119 -2.7461 H 1 <0> 0.1203 76 H33 0.0241 0.7041 -7.4419 H 1 <0> 0.0291 77 H34 0.7605 -0.7442 -8.1687 H 1 <0> 0.0740 78 H35 -0.7588 -0.8831 -7.2519 H 1 <0> 0.0741 @BOND 1 1 2 1 2 1 49 1 3 1 50 1 4 1 51 1 5 2 17 1 6 2 3 1 7 2 26 1 8 3 4 2 9 3 5 am 10 5 16 1 11 5 6 1 12 6 7 1 13 6 8 1 14 6 19 1 15 8 9 2 16 8 10 am 17 10 14 1 18 10 11 1 19 11 12 1 20 11 52 1 21 11 53 1 22 12 13 1 23 12 54 1 24 12 55 1 25 13 14 1 26 13 56 1 27 13 57 1 28 14 15 1 29 14 16 1 30 16 17 1 31 16 18 1 32 18 58 1 33 19 20 1 34 19 59 1 35 19 60 1 36 20 25 ar 37 20 21 ar 38 21 22 ar 39 21 61 1 40 22 23 ar 41 22 62 1 42 23 24 ar 43 23 63 1 44 24 25 ar 45 24 64 1 46 25 65 1 47 26 27 am 48 26 66 1 49 27 28 2 50 27 29 1 51 29 30 1 52 29 47 1 53 29 31 1 54 31 32 1 55 31 67 1 56 31 68 1 57 32 33 1 58 32 48 1 59 33 34 1 60 33 46 1 61 33 35 1 62 35 36 1 63 35 69 1 64 35 70 1 65 36 41 1 66 36 37 2 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1 <0> -0.3812 17 C14 -0.5750 -4.4545 -0.6579 C.3 1 <0> 0.0557 18 H2 -1.6220 -4.1979 -0.4966 H 1 <0> 0.1431 19 C15 0.0386 -3.3796 -1.5674 C.3 1 <0> -0.0454 20 C16 -1.1140 -5.6136 -2.6857 C.3 1 <0> -0.0551 21 C17 -1.3607 -8.0194 1.5713 C.3 1 <0> 0.0725 22 O1 -1.2557 -9.2830 0.9123 O.3 1 <0> -0.3531 23 C18 -1.8818 -10.3273 1.4887 C.2 1 <0> 0.5232 24 O2 -2.4999 -10.1697 2.5224 O.2 1 <0> -0.4827 25 C19 -1.8166 -11.6642 0.8636 C.ar 1 <0> -0.1808 26 C20 -2.4681 -12.7568 1.4497 C.ar 1 <0> 0.0204 27 C21 -2.3762 -13.9880 0.8236 C.ar 1 <0> -0.1595 28 C22 -1.6504 -14.0984 -0.3503 C.ar 1 <0> 0.1749 29 N3 -1.0472 -13.0511 -0.8790 N.ar 1 <0> -0.4769 30 C23 -1.1097 -11.8585 -0.3241 C.ar 1 <0> 0.1722 31 Br1 -3.2323 -15.5029 1.5639 Br 1 <0> -0.0018 32 O3 1.4691 -4.9617 0.5188 O.3 1 <0> -0.3782 33 C24 2.1971 -5.1325 1.7366 C.3 1 <0> 0.0216 34 H3 1.0048 1.8381 0.0023 H 1 <0> 0.0767 35 H4 -0.5450 1.8219 -0.8730 H 1 <0> 0.0895 36 H5 -0.5280 1.8123 0.9069 H 1 <0> 0.0865 37 H6 -0.0028 -0.4089 -2.1517 H 1 <0> 0.1729 38 H7 0.0117 0.3857 2.9353 H 1 <0> 0.1362 39 H8 0.0586 -1.6213 4.3564 H 1 <0> 0.1295 40 H9 0.1012 -3.8846 3.4551 H 1 <0> 0.1243 41 H10 -0.0744 -5.7644 2.4899 H 1 <0> 0.1076 42 H11 -1.6269 -5.3328 1.7318 H 1 <0> 0.1008 43 H12 -1.2652 -7.6995 -1.1349 H 1 <0> 0.1426 44 H13 -2.2876 -6.4199 -0.4381 H 1 <0> 0.1312 45 H14 -0.5532 -3.2857 -2.4780 H 1 <0> 0.1000 46 H15 1.0635 -3.6515 -1.8197 H 1 <0> 0.1002 47 H16 -2.1551 -5.3050 -2.5906 H 1 <0> 0.1235 48 H17 -0.5634 -4.8642 -3.2543 H 1 <0> 0.1299 49 H18 -1.0648 -6.5713 -3.2039 H 1 <0> 0.1287 50 H19 -0.9396 -8.0964 2.5738 H 1 <0> 0.0918 51 H20 -2.4096 -7.7310 1.6390 H 1 <0> 0.0844 52 H21 -3.0272 -12.6419 2.3665 H 1 <0> 0.1625 53 H22 -1.5766 -15.0577 -0.8410 H 1 <0> 0.1791 54 H23 -0.6058 -11.0244 -0.7897 H 1 <0> 0.1758 55 H24 2.2075 -4.1926 2.2885 H 1 <0> 0.0604 56 H25 1.7187 -5.9033 2.3408 H 1 <0> 0.0524 57 H26 3.2202 -5.4318 1.5094 H 1 <0> 0.1003 58 H27 0.4428 -6.0388 -1.4403 H 1 <0> 0.4316 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 6 1 6 2 3 1 7 3 4 2 8 3 37 1 9 4 19 1 10 4 5 1 11 5 10 ar 12 5 6 ar 13 6 7 ar 14 7 8 ar 15 7 38 1 16 8 9 ar 17 8 39 1 18 9 10 ar 19 9 40 1 20 10 11 1 21 11 17 1 22 11 12 1 23 11 32 1 24 12 13 1 25 12 41 1 26 12 42 1 27 13 14 1 28 13 15 1 29 13 21 1 30 15 16 1 31 15 43 1 32 15 44 1 33 16 17 1 34 16 20 1 35 16 58 1 36 17 18 1 37 17 19 1 38 19 45 1 39 19 46 1 40 20 47 1 41 20 48 1 42 20 49 1 43 21 22 1 44 21 50 1 45 21 51 1 46 22 23 1 47 23 24 2 48 23 25 1 49 25 30 ar 50 25 26 ar 51 26 27 ar 52 26 52 1 53 27 28 ar 54 27 31 1 55 28 29 ar 56 28 53 1 57 29 30 ar 58 30 54 1 59 32 33 1 60 33 55 1 61 33 56 1 62 33 57 1 @MOLECULE ZINC00598852 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5429 1.5070 0.0182 C.3 1 <0> -0.1671 2 C2 0.5454 0.0000 0.0096 C.ar 1 <0> 0.0307 3 C3 0.6980 -0.6802 -1.1634 C.ar 1 <0> -0.1172 4 C4 0.7027 -2.0714 -1.1869 C.ar 1 <0> 0.0047 5 C5 0.5547 -2.7939 -0.0399 C.ar 1 <0> -0.1547 6 C6 0.3958 -2.1272 1.1822 C.ar 1 <0> 0.2100 7 C7 0.3970 -0.7113 1.2046 C.ar 1 <0> -0.1916 8 C8 0.2398 -0.0587 2.4533 C.ar 1 <0> 0.5718 9 N1 0.1047 -0.8049 3.5395 N.ar 1 <0> -0.5815 10 C9 0.1146 -2.1336 3.4740 C.ar 1 <0> 0.6862 11 N2 0.2462 -2.7915 2.3381 N.ar 1 <0> -0.5785 12 N3 -0.0306 -2.8556 4.6447 N.pl3 1 <0> -0.7851 13 N4 0.2283 1.3172 2.5352 N.pl3 1 <0> -0.8075 14 C10 0.8631 0.0856 -2.4507 C.3 1 <0> 0.1601 15 N5 2.2497 0.5425 -2.5728 N.pl3 1 <0> -0.7426 16 C11 2.6471 1.2801 -3.6932 C.ar 1 <0> 0.2787 17 C12 1.7259 1.5838 -4.6864 C.ar 1 <0> -0.3075 18 C13 2.1190 2.3146 -5.7968 C.ar 1 <0> 0.1942 19 C14 3.4355 2.7433 -5.9156 C.ar 1 <0> -0.0188 20 C15 4.3571 2.4389 -4.9210 C.ar 1 <0> 0.1949 21 C16 3.9612 1.7128 -3.8085 C.ar 1 <0> -0.3034 22 O1 5.6456 2.8580 -5.0364 O.3 1 <0> -0.2978 23 C17 6.5387 2.5092 -3.9768 C.3 1 <0> 0.0256 24 O2 3.8225 3.4609 -7.0064 O.3 1 <0> -0.3094 25 C18 3.7098 4.8829 -6.9209 C.3 1 <0> 0.0337 26 O3 1.2165 2.6116 -6.7698 O.3 1 <0> -0.2977 27 C19 -0.1189 2.1387 -6.5823 C.3 1 <0> 0.0256 28 H1 1.5373 1.8705 0.2774 H 1 <0> 0.0979 29 H2 0.2676 1.8755 -0.9700 H 1 <0> 0.0999 30 H3 -0.1779 1.8650 0.7533 H 1 <0> 0.1021 31 H4 0.8251 -2.5869 -2.1281 H 1 <0> 0.1583 32 H5 0.5597 -3.8734 -0.0733 H 1 <0> 0.1603 33 H6 -0.1367 -2.3923 5.4903 H 1 <0> 0.4460 34 H7 -0.0263 -3.8253 4.6202 H 1 <0> 0.4316 35 H8 -0.4142 1.7635 3.1087 H 1 <0> 0.4288 36 H9 0.8626 1.8391 2.0193 H 1 <0> 0.4358 37 H10 0.6185 -0.5620 -3.2927 H 1 <0> 0.0808 38 H11 0.1955 0.9472 -2.4491 H 1 <0> 0.0823 39 H12 2.8922 0.3335 -1.8768 H 1 <0> 0.4012 40 H13 0.7028 1.2503 -4.5941 H 1 <0> 0.1330 41 H14 4.6763 1.4800 -3.0333 H 1 <0> 0.1322 42 H15 7.5314 2.9038 -4.1935 H 1 <0> 0.1049 43 H16 6.1753 2.9338 -3.0409 H 1 <0> 0.0557 44 H17 6.5905 1.4241 -3.8876 H 1 <0> 0.0576 45 H18 4.3243 5.2472 -6.0976 H 1 <0> 0.0423 46 H19 4.0502 5.3312 -7.8543 H 1 <0> 0.0924 47 H20 2.6690 5.1550 -6.7455 H 1 <0> 0.0423 48 H21 -0.5282 2.5607 -5.6645 H 1 <0> 0.0553 49 H22 -0.7344 2.4437 -7.4286 H 1 <0> 0.1049 50 H23 -0.1125 1.0511 -6.5109 H 1 <0> 0.0571 51 H24 0.2468 -3.7615 2.3402 H 1 <0> 0.4417 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 14 1 9 4 5 ar 10 4 31 1 11 5 6 ar 12 5 32 1 13 6 11 ar 14 6 7 ar 15 7 8 ar 16 8 9 ar 17 8 13 1 18 9 10 ar 19 10 11 ar 20 10 12 1 21 11 51 1 22 12 33 1 23 12 34 1 24 13 35 1 25 13 36 1 26 14 15 1 27 14 37 1 28 14 38 1 29 15 16 1 30 15 39 1 31 16 21 ar 32 16 17 ar 33 17 18 ar 34 17 40 1 35 18 19 ar 36 18 26 1 37 19 20 ar 38 19 24 1 39 20 21 ar 40 20 22 1 41 21 41 1 42 22 23 1 43 23 42 1 44 23 43 1 45 23 44 1 46 24 25 1 47 25 45 1 48 25 46 1 49 25 47 1 50 26 27 1 51 27 48 1 52 27 49 1 53 27 50 1 @MOLECULE ZINC04097283 62 63 0 0 0 SMALL USER_CHARGES N-[2-hydroxy-1-(3,4,5-trihydroxy-6-methylsulfanyl-tetrahydropyran-2-yl)-propyl]-1-methyl-4-propyl-pyrrolidine-2-carboxamide @ATOM 1 C1 -7.0461 9.4458 4.1008 C.3 1 <0> -0.1597 2 C2 -6.5190 8.0771 4.5361 C.3 1 <0> -0.1281 3 C3 -5.2820 7.7204 3.7094 C.3 1 <0> -0.1173 4 C4 -4.7549 6.3516 4.1447 C.3 1 <0> -0.0994 5 H1 -4.5383 6.3455 5.2130 H 1 <0> 0.1126 6 C5 -3.4935 5.9591 3.3291 C.3 1 <0> -0.1292 7 C6 -3.5460 4.4125 3.3993 C.3 1 <0> 0.0026 8 H2 -3.1250 4.0608 4.3412 H 1 <0> 0.1644 9 C7 -5.7629 5.2395 3.7861 C.3 1 <0> -0.0102 10 C8 -5.2904 2.8839 4.1210 C.3 1 <0> -0.0408 11 C9 -2.8025 3.8090 2.2356 C.2 1 <0> 0.5138 12 O1 -3.4117 3.4290 1.2581 O.2 1 <0> -0.5069 13 N1 -1.4607 3.6914 2.2812 N.am 1 <0> -0.6913 14 C10 -0.7379 3.1047 1.1500 C.3 1 <0> 0.1654 15 H3 -1.2316 3.3840 0.2192 H 1 <0> 0.1242 16 C11 0.7012 3.6240 1.1397 C.3 1 <0> 0.0874 17 H4 1.2258 3.2586 2.0225 H 1 <0> 0.0990 18 C12 0.6917 5.1549 1.1486 C.3 1 <0> 0.0915 19 H5 0.2225 5.5109 2.0659 H 1 <0> 0.0705 20 C13 2.1335 5.6671 1.0774 C.3 1 <0> 0.0811 21 H6 2.6798 5.3428 1.9631 H 1 <0> 0.0808 22 C14 2.8048 5.0973 -0.1759 C.3 1 <0> 0.0686 23 H7 2.2881 5.4620 -1.0637 H 1 <0> 0.0941 24 C15 2.7328 3.5687 -0.1337 C.3 1 <0> 0.0883 25 H8 3.1710 3.1588 -1.0437 H 1 <0> 0.1285 26 O2 1.3669 3.1600 -0.0366 O.3 1 <0> -0.3103 27 S1 3.6507 2.9593 1.3074 S.3 1 <0> -0.2625 28 C16 3.7301 1.1654 1.0507 C.3 1 <0> -0.1197 29 O3 4.1724 5.5100 -0.2146 O.3 1 <0> -0.5480 30 O4 2.1309 7.0946 1.0113 O.3 1 <0> -0.5610 31 O5 -0.0418 5.6345 0.0199 O.3 1 <0> -0.5457 32 C17 -0.7293 1.5808 1.2855 C.3 1 <0> 0.0949 33 H9 -0.3053 1.3042 2.2508 H 1 <0> 0.0554 34 C18 -2.1616 1.0519 1.1871 C.3 1 <0> -0.1777 35 O6 0.0608 1.0140 0.2383 O.3 1 <0> -0.5392 36 H10 -7.9273 9.7000 4.6898 H 1 <0> 0.0614 37 H11 -6.2743 10.1993 4.2581 H 1 <0> 0.0593 38 H12 -7.3122 9.4135 3.0443 H 1 <0> 0.0571 39 H13 -7.2908 7.3237 4.3788 H 1 <0> 0.0612 40 H14 -6.2529 8.1095 5.5927 H 1 <0> 0.0687 41 H15 -4.5102 8.4738 3.8667 H 1 <0> 0.0862 42 H16 -5.5481 7.6880 2.6528 H 1 <0> 0.0755 43 H17 -2.5875 6.3407 3.8001 H 1 <0> 0.1252 44 H18 -3.5720 6.3061 2.2989 H 1 <0> 0.1080 45 H19 -6.4266 5.5825 2.9924 H 1 <0> 0.1347 46 H20 -6.3465 4.9669 4.6654 H 1 <0> 0.1392 47 H21 -5.0308 3.0687 5.1634 H 1 <0> 0.1245 48 H22 -6.3544 2.6596 4.0459 H 1 <0> 0.1293 49 H23 -4.7134 2.0379 3.7474 H 1 <0> 0.1196 50 H24 -0.9735 3.9953 3.0630 H 1 <0> 0.4101 51 H25 4.2707 0.7037 1.8769 H 1 <0> 0.1031 52 H26 2.7194 0.7596 1.0059 H 1 <0> 0.0845 53 H27 4.2479 0.9548 0.1149 H 1 <0> 0.0799 54 H28 4.6598 5.1845 -0.9837 H 1 <0> 0.3904 55 H29 3.0131 7.4877 0.9641 H 1 <0> 0.3982 56 H30 -0.0887 6.5986 -0.0379 H 1 <0> 0.3884 57 H31 -2.1469 -0.0380 1.1830 H 1 <0> 0.0612 58 H32 -2.6196 1.4125 0.2661 H 1 <0> 0.0767 59 H33 -2.7385 1.4043 2.0421 H 1 <0> 0.0484 60 H34 0.1109 0.0486 0.2619 H 1 <0> 0.3815 61 N2 -4.9832 4.0874 3.3050 N.4 1 <0> -0.3871 62 H35 -5.2253 3.8988 2.3252 H 1 <0> 0.4388 @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 9 1 13 4 6 1 14 6 7 1 15 6 43 1 16 6 44 1 17 7 8 1 18 7 11 1 19 7 61 1 20 9 45 1 21 9 46 1 22 9 61 1 23 10 47 1 24 10 48 1 25 10 49 1 26 10 61 1 27 11 12 2 28 11 13 am 29 13 14 1 30 13 50 1 31 14 15 1 32 14 16 1 33 14 32 1 34 16 17 1 35 16 26 1 36 16 18 1 37 18 19 1 38 18 20 1 39 18 31 1 40 20 21 1 41 20 22 1 42 20 30 1 43 22 23 1 44 22 24 1 45 22 29 1 46 24 25 1 47 24 26 1 48 24 27 1 49 27 28 1 50 28 51 1 51 28 52 1 52 28 53 1 53 29 54 1 54 30 55 1 55 31 56 1 56 32 33 1 57 32 34 1 58 32 35 1 59 34 57 1 60 34 58 1 61 34 59 1 62 35 60 1 63 61 62 1 @MOLECULE ZINC02039583 44 48 0 0 0 SMALL USER_CHARGES methoxy-methyl-BLAHol @ATOM 1 C1 6.1540 4.7066 2.2752 C.3 1 <0> -0.0457 2 C2 3.8802 5.2839 1.6621 C.3 1 <0> -0.0087 3 C3 2.4942 4.7001 1.3891 C.3 1 <0> -0.1225 4 C4 2.5188 3.7059 0.2536 C.3 1 <0> -0.0489 5 C5 2.8578 4.3036 -1.0820 C.ar 1 <0> -0.1724 6 C6 4.1251 4.7191 -1.4375 C.ar 1 <0> -0.0854 7 C7 4.2147 5.2974 -2.6887 C.ar 1 <0> -0.0861 8 C8 3.0872 5.3877 -3.4918 C.ar 1 <0> -0.1665 9 C9 1.8374 4.8835 -3.1379 C.ar 1 <0> 0.1328 10 C10 1.7360 4.2665 -1.8822 C.ar 1 <0> 0.1101 11 O1 0.7383 3.5979 -1.2736 O.3 1 <0> -0.2667 12 C11 1.1452 3.0830 0.0080 C.3 1 <0> 0.1149 13 H1 0.4388 3.3904 0.7791 H 1 <0> 0.1276 14 C12 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1164 15 H2 1.8231 1.2524 -0.8986 H 1 <0> 0.0812 16 C13 2.0573 1.1179 1.2278 C.2 1 <0> -0.1417 17 C14 3.2542 1.6747 1.4327 C.2 1 <0> -0.1873 18 C15 3.6449 2.6787 0.3963 C.3 1 <0> -0.0772 19 H3 3.7153 2.1418 -0.5496 H 1 <0> 0.1216 20 C16 4.9485 3.4200 0.5977 C.3 1 <0> 0.0668 21 H4 5.7675 2.7045 0.6715 H 1 <0> 0.1515 22 C17 5.2532 4.4484 -0.4996 C.3 1 <0> -0.0898 23 O2 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5480 24 O3 0.7669 4.9843 -3.9705 O.3 1 <0> -0.3004 25 C18 0.9805 5.6317 -5.2264 C.3 1 <0> 0.0223 26 H5 6.0385 5.3150 3.1722 H 1 <0> 0.1264 27 H6 6.8252 3.8738 2.4849 H 1 <0> 0.1259 28 H7 6.5711 5.3165 1.4738 H 1 <0> 0.1230 29 H8 4.1929 5.8905 0.8121 H 1 <0> 0.1377 30 H9 3.8433 5.9043 2.5575 H 1 <0> 0.1388 31 H10 1.8107 5.5108 1.1367 H 1 <0> 0.1175 32 H11 2.1350 4.2019 2.2896 H 1 <0> 0.1003 33 H12 5.1615 5.6791 -3.0413 H 1 <0> 0.1370 34 H13 3.1840 5.8782 -4.4491 H 1 <0> 0.1401 35 H14 1.6549 0.3827 1.9090 H 1 <0> 0.1454 36 H15 3.8840 1.4219 2.2729 H 1 <0> 0.1398 37 H16 6.1045 4.0916 -1.0793 H 1 <0> 0.1161 38 H17 5.5363 5.3865 -0.0221 H 1 <0> 0.1004 39 H18 0.0021 -0.0041 0.0020 H 1 <0> 0.3915 40 H19 0.0486 5.6446 -5.7917 H 1 <0> 0.1105 41 H20 1.3159 6.6547 -5.0554 H 1 <0> 0.0613 42 H21 1.7399 5.0898 -5.7900 H 1 <0> 0.0613 43 N1 4.8257 4.1760 1.8624 N.4 1 <0> -0.3999 44 H22 4.4697 3.5534 2.5972 H 1 <0> 0.4291 @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 ZINC38321402 76 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4310 1.5076 -1.3639 C.3 1 <0> -0.1699 2 C2 -0.0188 0.3493 -0.4713 C.3 1 <0> 0.1576 3 C3 0.8533 0.3050 0.7849 C.3 1 <0> -0.1001 4 H1 0.9533 -0.7284 1.1169 H 1 <0> 0.0974 5 C4 2.2417 0.8672 0.4567 C.3 1 <0> -0.1345 6 C5 2.5263 2.0512 1.3689 C.3 1 <0> -0.0586 7 C6 1.4722 3.1390 1.1281 C.3 1 <0> -0.1114 8 C7 0.0822 2.5870 1.4447 C.3 1 <0> -0.1498 9 C8 0.1872 1.1290 1.8917 C.3 1 <0> 0.1392 10 C9 1.0327 1.0439 3.1653 C.3 1 <0> 0.0737 11 H2 1.0947 0.0154 3.5210 H 1 <0> 0.1169 12 C10 2.4211 1.5903 2.8308 C.3 1 <0> -0.0454 13 C11 3.5334 0.6459 3.2104 C.3 1 <0> -0.1211 14 C12 4.8977 1.2224 2.8250 C.3 1 <0> -0.0107 15 N1 4.9039 1.5632 1.3942 N.4 1 <0> -0.3880 16 C13 3.9169 2.6439 1.1753 C.3 1 <0> 0.0573 17 H3 4.0109 3.0155 0.1550 H 1 <0> 0.1466 18 C14 4.2611 3.7755 2.1430 C.3 1 <0> -0.0941 19 C15 3.3087 3.9382 3.2785 C.ar 1 <0> -0.0530 20 C16 2.4464 2.8973 3.5666 C.ar 1 <0> -0.1746 21 C17 1.3619 2.9528 4.4179 C.ar 1 <0> 0.1067 22 C18 1.2530 4.0777 5.2475 C.ar 1 <0> 0.1057 23 C19 2.1993 5.0849 5.0689 C.ar 1 <0> -0.1016 24 C20 3.1915 5.0414 4.1010 C.ar 1 <0> -0.1156 25 O1 0.2703 4.1813 6.1819 O.3 1 <0> -0.4801 26 O2 0.5194 1.9113 4.1927 O.3 1 <0> -0.2684 27 C21 6.2414 2.0255 1.0000 C.3 1 <0> 0.0212 28 C22 7.2410 0.8761 1.1433 C.3 1 <0> -0.2106 29 C23 8.3675 1.0428 2.1650 C.3 1 <0> -0.1682 30 C24 8.6743 1.1230 0.6683 C.3 1 <0> -0.1475 31 O3 -1.1209 0.6142 2.1484 O.3 1 <0> -0.3618 32 C25 -1.8316 1.3163 3.1702 C.3 1 <0> 0.0249 33 C26 0.1216 -0.9683 -1.2363 C.3 1 <0> -0.0923 34 C27 1.5655 -1.1278 -1.7166 C.3 1 <0> -0.1503 35 C28 -0.2410 -2.1344 -0.3145 C.3 1 <0> -0.1511 36 C29 -0.8193 -0.9603 -2.4428 C.3 1 <0> -0.1409 37 O4 -1.3846 0.5392 -0.0965 O.3 1 <0> -0.5375 38 H4 1.4583 1.3396 -1.6870 H 1 <0> 0.0768 39 H5 -0.2192 1.5675 -2.2367 H 1 <0> 0.0727 40 H6 0.3742 2.4411 -0.8040 H 1 <0> 0.0769 41 H7 2.9945 0.0951 0.6157 H 1 <0> 0.0626 42 H8 2.2663 1.1937 -0.5830 H 1 <0> 0.1156 43 H9 1.6787 3.9934 1.7726 H 1 <0> 0.0852 44 H10 1.5083 3.4547 0.0854 H 1 <0> 0.0824 45 H11 -0.3688 3.1782 2.2417 H 1 <0> 0.0742 46 H12 -0.5427 2.6480 0.5537 H 1 <0> 0.1053 47 H13 3.5075 0.4765 4.2868 H 1 <0> 0.1160 48 H14 3.3878 -0.3039 2.6958 H 1 <0> 0.0964 49 H15 5.0916 2.1197 3.4126 H 1 <0> 0.1353 50 H16 5.6736 0.4834 3.0253 H 1 <0> 0.1376 51 H17 5.2547 3.5897 2.5508 H 1 <0> 0.1003 52 H18 4.2922 4.7101 1.5830 H 1 <0> 0.1186 53 H19 2.1577 5.9460 5.7194 H 1 <0> 0.1408 54 H20 3.8735 5.8714 3.9904 H 1 <0> 0.1369 55 H21 0.5111 3.8231 7.0472 H 1 <0> 0.3974 56 H22 6.2190 2.3604 -0.0370 H 1 <0> 0.1355 57 H23 6.5440 2.8524 1.6425 H 1 <0> 0.1310 58 H24 6.8303 -0.1241 1.0052 H 1 <0> 0.1241 59 H25 8.3965 1.9714 2.7352 H 1 <0> 0.1057 60 H26 8.6981 0.1522 2.6995 H 1 <0> 0.1101 61 H27 9.2067 0.2852 0.2180 H 1 <0> 0.1125 62 H28 8.9051 2.1044 0.2537 H 1 <0> 0.1080 63 H29 -2.8145 0.8648 3.3049 H 1 <0> 0.0882 64 H30 -1.2743 1.2592 4.1052 H 1 <0> 0.0627 65 H31 -1.9481 2.3605 2.8799 H 1 <0> 0.0458 66 H32 2.1889 -1.4642 -0.8881 H 1 <0> 0.0512 67 H33 1.6018 -1.8631 -2.5205 H 1 <0> 0.0620 68 H34 1.9343 -0.1699 -2.0833 H 1 <0> 0.0601 69 H35 -1.2697 -2.0207 0.0277 H 1 <0> 0.0606 70 H36 -0.1410 -3.0730 -0.8595 H 1 <0> 0.0624 71 H37 0.4292 -2.1401 0.5450 H 1 <0> 0.0560 72 H38 -0.5609 -0.1296 -3.0995 H 1 <0> 0.0572 73 H39 -0.7193 -1.8990 -2.9878 H 1 <0> 0.0552 74 H40 -1.8479 -0.8467 -2.1006 H 1 <0> 0.0645 75 H41 -1.7375 -0.1594 0.4713 H 1 <0> 0.3835 76 H42 4.6485 0.7530 0.8497 H 1 <0> 0.4222 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 33 1 7 2 37 1 8 3 4 1 9 3 9 1 10 3 5 1 11 5 6 1 12 5 41 1 13 5 42 1 14 6 12 1 15 6 16 1 16 6 7 1 17 7 8 1 18 7 43 1 19 7 44 1 20 8 9 1 21 8 45 1 22 8 46 1 23 9 10 1 24 9 31 1 25 10 11 1 26 10 26 1 27 10 12 1 28 12 20 1 29 12 13 1 30 13 14 1 31 13 47 1 32 13 48 1 33 14 15 1 34 14 49 1 35 14 50 1 36 15 16 1 37 15 27 1 38 15 76 1 39 16 17 1 40 16 18 1 41 18 19 1 42 18 51 1 43 18 52 1 44 19 24 ar 45 19 20 ar 46 20 21 ar 47 21 22 ar 48 21 26 1 49 22 23 ar 50 22 25 1 51 23 24 ar 52 23 53 1 53 24 54 1 54 25 55 1 55 27 28 1 56 27 56 1 57 27 57 1 58 28 30 1 59 28 29 1 60 28 58 1 61 29 30 1 62 29 59 1 63 29 60 1 64 30 61 1 65 30 62 1 66 31 32 1 67 32 63 1 68 32 64 1 69 32 65 1 70 33 34 1 71 33 35 1 72 33 36 1 73 34 66 1 74 34 67 1 75 34 68 1 76 35 69 1 77 35 70 1 78 35 71 1 79 36 72 1 80 36 73 1 81 36 74 1 82 37 75 1 @MOLECULE ZINC04097293 48 51 0 0 0 SMALL USER_CHARGES 7-(2-hydroxy-2-phenyl-acetyl)amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid @ATOM 1 C1 -0.0316 1.8163 0.6486 C.3 1 <0> 0.0895 2 N1 -0.8752 2.1227 1.8065 N.pl3 1 <0> -0.3720 3 C2 -2.2248 2.2272 1.8357 C.2 1 <0> 0.2226 4 N2 -2.5639 2.5105 3.0748 N.2 1 <0> -0.3293 5 N3 -1.5202 2.5990 3.8177 N.2 1 <0> -0.0321 6 N4 -0.4564 2.3774 3.1242 N.2 1 <0> -0.0942 7 S1 -3.3207 2.0184 0.4720 S.3 1 <0> 0.0285 8 C3 -4.9062 2.3081 1.2957 C.3 1 <0> -0.0462 9 C4 -6.0242 2.1775 0.2936 C.2 1 <0> -0.2165 10 C5 -6.6995 1.0387 0.3293 C.2 1 <0> 0.1868 11 N5 -7.7980 0.8405 -0.5238 N.am 1 <0> -0.5643 12 C6 -8.0844 1.5848 -1.7915 C.3 1 <0> 0.1284 13 H1 -7.5453 1.2636 -2.6827 H 1 <0> 0.1514 14 C7 -9.5026 1.0427 -1.6486 C.3 1 <0> 0.1278 15 H2 -9.8424 0.4733 -2.5137 H 1 <0> 0.1527 16 C8 -8.9670 0.1769 -0.5210 C.2 1 <0> 0.5331 17 O1 -9.4158 -0.7463 0.1251 O.2 1 <0> -0.4426 18 N6 -10.4742 2.0468 -1.2083 N.am 1 <0> -0.6936 19 C9 -11.7799 1.8976 -1.5071 C.2 1 <0> 0.4972 20 O2 -12.1506 0.9321 -2.1405 O.2 1 <0> -0.5199 21 C10 -12.7794 2.9305 -1.0541 C.3 1 <0> 0.1433 22 H3 -12.4713 3.9142 -1.4085 H 1 <0> 0.1367 23 C11 -12.8472 2.9376 0.4514 C.ar 1 <0> -0.1289 24 C12 -13.5944 1.9818 1.1141 C.ar 1 <0> -0.1030 25 C13 -13.6527 1.9854 2.4952 C.ar 1 <0> -0.1132 26 C14 -12.9723 2.9509 3.2132 C.ar 1 <0> -0.1092 27 C15 -12.2293 3.9098 2.5503 C.ar 1 <0> -0.1126 28 C16 -12.1668 3.9031 1.1694 C.ar 1 <0> -0.1041 29 O3 -14.0667 2.6137 -1.5874 O.3 1 <0> -0.5277 30 S2 -7.8765 3.3487 -1.3735 S.3 1 <0> -0.2292 31 C17 -6.2226 3.3469 -0.6145 C.3 1 <0> -0.0133 32 C18 -6.2999 -0.0226 1.2710 C.2 1 <0> 0.4962 33 O4 -5.5322 -0.8941 0.9141 O.co2 1 <0> -0.5986 34 H4 0.1089 0.7378 0.5766 H 1 <0> 0.0933 35 H5 0.9372 2.3019 0.7662 H 1 <0> 0.1027 36 H6 -0.5132 2.1813 -0.2586 H 1 <0> 0.0997 37 H7 -5.0425 1.5740 2.0899 H 1 <0> 0.1270 38 H8 -4.9161 3.3111 1.7224 H 1 <0> 0.1057 39 H9 -10.1778 2.8191 -0.7016 H 1 <0> 0.4162 40 H10 -14.1296 1.2301 0.5529 H 1 <0> 0.1215 41 H11 -14.2335 1.2364 3.0131 H 1 <0> 0.1256 42 H12 -13.0214 2.9564 4.2921 H 1 <0> 0.1251 43 H13 -11.6980 4.6644 3.1113 H 1 <0> 0.1276 44 H14 -11.5866 4.6525 0.6515 H 1 <0> 0.1277 45 H15 -14.4045 1.7502 -1.3129 H 1 <0> 0.3844 46 H16 -6.0944 4.2657 -0.0422 H 1 <0> 0.1218 47 H17 -5.4718 3.3139 -1.4040 H 1 <0> 0.0977 48 O5 -6.7862 -0.0263 2.5279 O.co2 1 <0> -0.7197 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 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 37 1 14 8 38 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 39 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 40 1 39 25 26 ar 40 25 41 1 41 26 27 ar 42 26 42 1 43 27 28 ar 44 27 43 1 45 28 44 1 46 29 45 1 47 30 31 1 48 31 46 1 49 31 47 1 50 32 33 2 51 32 48 1 @MOLECULE ZINC13763987 58 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1578 1.5374 -0.0550 C.3 1 <0> 0.0751 2 N1 0.1405 0.0725 -0.0490 N.pl3 1 <0> -0.6052 3 C2 0.1526 -0.6549 1.2226 C.3 1 <0> 0.0781 4 C3 0.1130 -0.6173 -1.2329 C.ar 1 <0> 0.2662 5 C4 0.0907 -2.0163 -1.2253 C.ar 1 <0> -0.2052 6 C5 0.0634 -2.7049 -2.4005 C.ar 1 <0> -0.0095 7 C6 0.0571 -2.0088 -3.6208 C.ar 1 <0> -0.2285 8 C7 0.0791 -0.6041 -3.6251 C.ar 1 <0> -0.0136 9 C8 0.1015 0.0789 -2.4465 C.ar 1 <0> -0.2096 10 C9 0.0283 -2.7459 -4.8858 C.2 1 <0> 0.3472 11 C10 -1.1318 -2.6338 -5.7722 C.2 1 <0> -0.2156 12 C11 -2.2155 -1.8149 -5.4131 C.2 1 <0> 0.0427 13 C12 -3.2932 -1.7123 -6.2402 C.2 1 <0> -0.2291 14 C13 -3.3218 -2.4218 -7.4458 C.2 1 <0> 0.3271 15 N2 -4.4076 -2.3168 -8.2754 N.pl3 1 <0> -0.5670 16 C14 -5.5932 -1.5745 -7.8399 C.3 1 <0> 0.0599 17 C15 -4.3827 -2.9470 -9.5977 C.3 1 <0> 0.0554 18 C16 -2.2440 -3.2378 -7.8064 C.2 1 <0> -0.2315 19 C17 -1.1610 -3.3404 -6.9861 C.2 1 <0> 0.0418 20 C18 1.1595 -3.5951 -5.2643 C.ar 1 <0> -0.2294 21 C19 1.4688 -4.7356 -4.5044 C.ar 1 <0> -0.0083 22 C20 2.5217 -5.5239 -4.8594 C.ar 1 <0> -0.2091 23 C21 3.2949 -5.1986 -5.9792 C.ar 1 <0> 0.2684 24 C22 2.9897 -4.0632 -6.7377 C.ar 1 <0> -0.2129 25 C23 1.9343 -3.2743 -6.3915 C.ar 1 <0> -0.0124 26 N3 4.3537 -5.9934 -6.3335 N.pl3 1 <0> -0.6054 27 C24 4.6068 -7.2418 -5.6099 C.3 1 <0> 0.0752 28 C25 5.2324 -5.5946 -7.4358 C.3 1 <0> 0.0714 29 H1 1.1895 1.8885 -0.0733 H 1 <0> 0.0634 30 H2 -0.3662 1.9033 -0.9380 H 1 <0> 0.0772 31 H3 -0.3371 1.9103 0.8417 H 1 <0> 0.0797 32 H4 0.1745 0.0566 2.0480 H 1 <0> 0.0849 33 H5 -0.7436 -1.2708 1.2974 H 1 <0> 0.0666 34 H6 1.0360 -1.2919 1.2684 H 1 <0> 0.0666 35 H7 0.0955 -2.5508 -0.2869 H 1 <0> 0.1368 36 H8 0.0469 -3.7848 -2.3941 H 1 <0> 0.1311 37 H9 0.0744 -0.0662 -4.5616 H 1 <0> 0.1321 38 H10 0.1143 1.1588 -2.4490 H 1 <0> 0.1385 39 H11 -2.1943 -1.2676 -4.4823 H 1 <0> 0.1502 40 H12 -4.1266 -1.0830 -5.9647 H 1 <0> 0.1496 41 H13 -5.4962 -0.5296 -8.1347 H 1 <0> 0.0782 42 H14 -6.4811 -2.0025 -8.3053 H 1 <0> 0.0920 43 H15 -5.6843 -1.6391 -6.7557 H 1 <0> 0.0872 44 H16 -3.4649 -3.5244 -9.7078 H 1 <0> 0.0932 45 H17 -5.2428 -3.6085 -9.7012 H 1 <0> 0.0844 46 H18 -4.4221 -2.1768 -10.3680 H 1 <0> 0.0828 47 H19 -2.2688 -3.7839 -8.7378 H 1 <0> 0.1515 48 H20 -0.3276 -3.9672 -7.2670 H 1 <0> 0.1501 49 H21 0.8728 -4.9869 -3.6395 H 1 <0> 0.1313 50 H22 2.7599 -6.4008 -4.2756 H 1 <0> 0.1387 51 H23 3.5887 -3.8144 -7.6013 H 1 <0> 0.1403 52 H24 1.6963 -2.4007 -6.9802 H 1 <0> 0.1323 53 H25 4.0682 -8.0572 -6.0927 H 1 <0> 0.0638 54 H26 5.6754 -7.4566 -5.6187 H 1 <0> 0.0794 55 H27 4.2651 -7.1404 -4.5798 H 1 <0> 0.0780 56 H28 4.8381 -4.6943 -7.9072 H 1 <0> 0.0851 57 H29 6.2318 -5.3946 -7.0496 H 1 <0> 0.0679 58 H30 5.2809 -6.3981 -8.1707 H 1 <0> 0.0706 @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 3 32 1 8 3 33 1 9 3 34 1 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 35 1 14 6 7 ar 15 6 36 1 16 7 8 ar 17 7 10 1 18 8 9 ar 19 8 37 1 20 9 38 1 21 10 11 2 22 10 20 1 23 11 19 1 24 11 12 1 25 12 13 2 26 12 39 1 27 13 14 1 28 13 40 1 29 14 15 2 30 14 18 1 31 15 16 1 32 15 17 1 33 16 41 1 34 16 42 1 35 16 43 1 36 17 44 1 37 17 45 1 38 17 46 1 39 18 19 2 40 18 47 1 41 19 48 1 42 20 25 ar 43 20 21 ar 44 21 22 ar 45 21 49 1 46 22 23 ar 47 22 50 1 48 23 24 ar 49 23 26 1 50 24 25 ar 51 24 51 1 52 25 52 1 53 26 27 1 54 26 28 1 55 27 53 1 56 27 54 1 57 27 55 1 58 28 56 1 59 28 57 1 60 28 58 1 @MOLECULE ZINC03872520 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1451 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0767 3 C3 0.7074 -0.4901 -1.2379 C.ar 1 <0> 0.1362 4 C4 1.7754 -1.3574 -1.1181 C.ar 1 <0> -0.1031 5 C5 2.4218 -1.8013 -2.2768 C.ar 1 <0> -0.0605 6 C6 1.9515 -1.3415 -3.5121 C.ar 1 <0> -0.1515 7 C7 0.8770 -0.4750 -3.5387 C.ar 1 <0> 0.1083 8 N1 0.2932 -0.0856 -2.4222 N.ar 1 <0> -0.4612 9 C8 3.5699 -2.7298 -2.1985 C.2 1 <0> 0.3869 10 S1 3.6133 -3.9369 -0.9853 S.2 1 <0> -0.5250 11 N2 4.5822 -2.6257 -3.0821 N.pl3 1 <0> -0.7556 12 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0519 13 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0662 14 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0624 15 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0844 16 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0886 17 H6 2.1069 -1.6878 -0.1447 H 1 <0> 0.1557 18 H7 2.4222 -1.6593 -4.4307 H 1 <0> 0.1394 19 H8 0.5067 -0.1146 -4.4870 H 1 <0> 0.1666 20 H9 4.5576 -1.9418 -3.7695 H 1 <0> 0.4052 21 H10 5.3354 -3.2348 -3.0307 H 1 <0> 0.4269 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 3 8 ar 9 3 4 ar 10 4 5 ar 11 4 17 1 12 5 6 ar 13 5 9 1 14 6 7 ar 15 6 18 1 16 7 8 ar 17 7 19 1 18 9 10 2 19 9 11 1 20 11 20 1 21 11 21 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 ZINC03830251 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0162 1.3468 0.0094 C.cat 1 <0> 0.5400 2 N1 1.1088 2.0171 0.0023 N.pl3 1 <0> -0.5774 3 C2 2.2838 1.3716 -0.0128 C.2 1 <0> 0.6467 4 N2 2.3216 0.0465 -0.0207 N.2 1 <0> -0.5524 5 C3 1.1841 -0.6540 -0.0131 C.2 1 <0> 0.6609 6 O1 1.2141 -1.8729 -0.0203 O.2 1 <0> -0.4371 7 N3 0.0021 -0.0041 0.0020 N.am 1 <0> -0.4798 8 C4 -1.2538 -0.7583 0.0104 C.3 1 <0> 0.2831 9 H1 -1.3122 -1.3869 0.8990 H 1 <0> 0.1557 10 C5 -1.3722 -1.6198 -1.2664 C.3 1 <0> 0.0820 11 H2 -1.0742 -2.6482 -1.0623 H 1 <0> 0.1158 12 C6 -2.8732 -1.5525 -1.6268 C.3 1 <0> 0.0459 13 H3 -3.3172 -2.5476 -1.6009 H 1 <0> 0.1038 14 C7 -3.4840 -0.6583 -0.5251 C.3 1 <0> 0.0568 15 H4 -3.8864 -1.2713 0.2814 H 1 <0> 0.1095 16 O2 -2.3816 0.1423 -0.0433 O.3 1 <0> -0.3633 17 C8 -4.5792 0.2353 -1.1108 C.3 1 <0> 0.0777 18 O3 -5.2095 0.9682 -0.0583 O.3 1 <0> -0.5665 19 O4 -3.0529 -0.9589 -2.9142 O.3 1 <0> -0.5410 20 O5 -0.5768 -1.0687 -2.3179 O.3 1 <0> -0.5476 21 N4 3.4549 2.0873 -0.0206 N.pl3 1 <0> -0.7677 22 H5 -0.9587 1.8740 0.0258 H 1 <0> 0.2691 23 H6 -4.1376 0.9311 -1.8242 H 1 <0> 0.0698 24 H7 -5.3203 -0.3829 -1.6174 H 1 <0> 0.0734 25 H8 -5.9159 1.5570 -0.3574 H 1 <0> 0.3941 26 H9 -3.9771 -0.8917 -3.1908 H 1 <0> 0.3923 27 H10 -0.6142 -1.5704 -3.1437 H 1 <0> 0.4078 28 H11 3.4308 3.0570 -0.0152 H 1 <0> 0.4329 29 H12 4.3068 1.6235 -0.0315 H 1 <0> 0.4519 30 H13 1.0919 2.9869 0.0076 H 1 <0> 0.4637 @BOND 1 1 7 1 2 1 2 2 3 1 22 1 4 2 3 1 5 2 30 1 6 3 4 2 7 3 21 1 8 4 5 1 9 5 6 2 10 5 7 am 11 7 8 1 12 8 9 1 13 8 16 1 14 8 10 1 15 10 11 1 16 10 12 1 17 10 20 1 18 12 13 1 19 12 14 1 20 12 19 1 21 14 15 1 22 14 16 1 23 14 17 1 24 17 18 1 25 17 23 1 26 17 24 1 27 18 25 1 28 19 26 1 29 20 27 1 30 21 28 1 31 21 29 1 @MOLECULE ZINC03830252 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0162 1.3468 0.0094 C.cat 1 <0> 0.5344 2 N1 1.1088 2.0171 0.0023 N.pl3 1 <0> -0.5761 3 C2 2.2838 1.3716 -0.0128 C.2 1 <0> 0.6425 4 N2 2.3216 0.0465 -0.0207 N.2 1 <0> -0.5507 5 C3 1.1841 -0.6540 -0.0131 C.2 1 <0> 0.6366 6 O1 1.2141 -1.8729 -0.0203 O.2 1 <0> -0.3972 7 N3 0.0021 -0.0041 0.0020 N.am 1 <0> -0.4938 8 C4 -1.2538 -0.7583 0.0104 C.3 1 <0> 0.2839 9 H1 -1.3159 -1.3883 0.8977 H 1 <0> 0.1569 10 C5 -1.3858 -1.6129 -1.2760 C.3 1 <0> 0.0807 11 H2 -0.9873 -1.0802 -2.1394 H 1 <0> 0.0940 12 C6 -2.9196 -1.7867 -1.3938 C.3 1 <0> 0.0485 13 H3 -3.2273 -2.7483 -0.9829 H 1 <0> 0.1086 14 C7 -3.4964 -0.6314 -0.5528 C.3 1 <0> 0.0579 15 H4 -4.0685 -1.0319 0.2841 H 1 <0> 0.1110 16 O2 -2.3848 0.1365 -0.0580 O.3 1 <0> -0.3608 17 C8 -4.3957 0.2478 -1.4241 C.3 1 <0> 0.0774 18 O3 -5.0171 1.2460 -0.6120 O.3 1 <0> -0.5678 19 O4 -3.3328 -1.6714 -2.7569 O.3 1 <0> -0.5481 20 O5 -0.7393 -2.8773 -1.1168 O.3 1 <0> -0.5221 21 N4 3.4549 2.0873 -0.0206 N.pl3 1 <0> -0.7672 22 H5 -0.9587 1.8740 0.0258 H 1 <0> 0.2717 23 H6 -3.7952 0.7294 -2.1959 H 1 <0> 0.0663 24 H7 -5.1628 -0.3687 -1.8926 H 1 <0> 0.0726 25 H8 -5.6030 1.8410 -1.0996 H 1 <0> 0.3935 26 H9 -4.2854 -1.7722 -2.8890 H 1 <0> 0.3962 27 H10 -0.7946 -3.4481 -1.8954 H 1 <0> 0.4013 28 H11 3.4308 3.0570 -0.0152 H 1 <0> 0.4330 29 H12 4.3068 1.6235 -0.0315 H 1 <0> 0.4523 30 H13 1.0919 2.9869 0.0076 H 1 <0> 0.4644 @BOND 1 1 7 1 2 1 2 2 3 1 22 1 4 2 3 1 5 2 30 1 6 3 4 2 7 3 21 1 8 4 5 1 9 5 6 2 10 5 7 am 11 7 8 1 12 8 9 1 13 8 16 1 14 8 10 1 15 10 11 1 16 10 12 1 17 10 20 1 18 12 13 1 19 12 14 1 20 12 19 1 21 14 15 1 22 14 16 1 23 14 17 1 24 17 18 1 25 17 23 1 26 17 24 1 27 18 25 1 28 19 26 1 29 20 27 1 30 21 28 1 31 21 29 1 @MOLECULE ZINC04097309 84 86 0 0 0 SMALL USER_CHARGES 4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxy-propoxy)-(4-phenylbutyl)phosphoryl]acetyl]-pyrrolidine-2-carboxylic acid @ATOM 1 C1 -1.4332 -3.4890 -3.5774 C.3 1 <0> -0.1360 2 C2 -0.6380 -2.4973 -4.4290 C.3 1 <0> -0.1090 3 C3 0.6829 -2.2097 -3.7631 C.2 1 <0> 0.4466 4 O1 0.9600 -2.7432 -2.7150 O.2 1 <0> -0.4437 5 O2 1.5517 -1.3608 -4.3343 O.3 1 <0> -0.3522 6 C4 2.7444 -1.0286 -3.5757 C.3 1 <0> 0.3153 7 H1 3.1578 -1.9349 -3.1333 H 1 <0> 0.0770 8 C5 3.7813 -0.3966 -4.5064 C.3 1 <0> -0.0924 9 C6 3.2254 0.9097 -5.0771 C.3 1 <0> -0.1416 10 C7 5.0617 -0.1060 -3.7210 C.3 1 <0> -0.1607 11 O3 2.4076 -0.1036 -2.5398 O.3 1 <0> -0.7243 12 P1 2.4427 -0.4870 -0.9765 P.3 1 <0> 2.4022 13 O4 1.5760 -1.6626 -0.7373 O.2 1 <0> -0.9394 14 C8 4.1532 -0.8832 -0.4862 C.3 1 <0> -0.7624 15 C9 4.6004 -2.1672 -1.1879 C.3 1 <0> -0.1211 16 C10 5.9878 -2.5679 -0.6825 C.3 1 <0> -0.1062 17 C11 6.4351 -3.8518 -1.3842 C.3 1 <0> -0.0878 18 C12 7.8016 -4.2465 -0.8864 C.ar 1 <0> -0.0778 19 C13 8.9328 -3.7814 -1.5305 C.ar 1 <0> -0.1194 20 C14 10.1864 -4.1395 -1.0709 C.ar 1 <0> -0.1194 21 C15 10.3086 -4.9712 0.0264 C.ar 1 <0> -0.1282 22 C16 9.1774 -5.4405 0.6674 C.ar 1 <0> -0.1182 23 C17 7.9238 -5.0782 0.2110 C.ar 1 <0> -0.1180 24 C18 1.8394 0.9233 0.0087 C.3 1 <0> -0.7509 25 C19 0.3873 1.1728 -0.3082 C.2 1 <0> 0.5460 26 O5 -0.4717 0.4866 0.2039 O.2 1 <0> -0.4977 27 N1 0.0433 2.1585 -1.1605 N.am 1 <0> -0.5909 28 C20 0.9803 3.0633 -1.8509 C.3 1 <0> 0.1049 29 C21 0.2149 3.5415 -3.1099 C.3 1 <0> -0.0915 30 H2 0.2662 2.7971 -3.9046 H 1 <0> 0.0949 31 C22 -1.2312 3.6742 -2.5636 C.3 1 <0> -0.1022 32 C23 -1.3282 2.5053 -1.5608 C.3 1 <0> 0.0896 33 H3 -1.9020 2.8153 -0.6874 H 1 <0> 0.0693 34 C24 -1.9867 1.3183 -2.2153 C.2 1 <0> 0.4679 35 O6 -1.3113 0.4124 -2.6429 O.co2 1 <0> -0.6061 36 C25 0.7446 4.8930 -3.5935 C.3 1 <0> -0.0730 37 H4 0.6430 5.6293 -2.7963 H 1 <0> 0.0687 38 C26 -0.0581 5.3483 -4.8138 C.3 1 <0> -0.1150 39 C27 0.4716 6.6998 -5.2973 C.3 1 <0> -0.1181 40 C28 1.9467 6.5623 -5.6795 C.3 1 <0> -0.1188 41 C29 2.7494 6.1069 -4.4592 C.3 1 <0> -0.1177 42 C30 2.2197 4.7554 -3.9757 C.3 1 <0> -0.1169 43 H5 -2.3886 -3.6971 -4.0591 H 1 <0> 0.0591 44 H6 -0.8681 -4.4156 -3.4760 H 1 <0> 0.0531 45 H7 -1.6093 -3.0610 -2.5906 H 1 <0> 0.0754 46 H8 -1.2032 -1.5708 -4.5304 H 1 <0> 0.1165 47 H9 -0.4619 -2.9253 -5.4158 H 1 <0> 0.0861 48 H10 4.0038 -1.0840 -5.3226 H 1 <0> 0.0974 49 H11 3.0029 1.5971 -4.2610 H 1 <0> 0.0667 50 H12 3.9642 1.3599 -5.7402 H 1 <0> 0.0518 51 H13 2.3132 0.7026 -5.6367 H 1 <0> 0.0706 52 H14 4.8210 0.4927 -2.8425 H 1 <0> 0.0540 53 H15 5.5165 -1.0455 -3.4070 H 1 <0> 0.0622 54 H16 5.7598 0.4419 -4.3539 H 1 <0> 0.0738 55 H17 4.8124 -0.0639 -0.7730 H 1 <0> 0.0939 56 H18 4.1981 -1.0248 0.5937 H 1 <0> 0.1124 57 H19 3.8905 -2.9655 -0.9718 H 1 <0> 0.0948 58 H20 4.6406 -1.9981 -2.2639 H 1 <0> 0.0710 59 H21 6.6978 -1.7695 -0.8985 H 1 <0> 0.0613 60 H22 5.9477 -2.7370 0.3936 H 1 <0> 0.0654 61 H23 5.7251 -4.6502 -1.1681 H 1 <0> 0.0793 62 H24 6.4752 -3.6827 -2.4602 H 1 <0> 0.0745 63 H25 8.8372 -3.1352 -2.3906 H 1 <0> 0.1206 64 H26 11.0702 -3.7731 -1.5719 H 1 <0> 0.1202 65 H27 11.2880 -5.2546 0.3828 H 1 <0> 0.1194 66 H28 9.2729 -6.0906 1.5245 H 1 <0> 0.1210 67 H29 7.0400 -5.4452 0.7116 H 1 <0> 0.1229 68 H30 2.4221 1.8118 -0.2341 H 1 <0> 0.1068 69 H31 1.9461 0.6974 1.0697 H 1 <0> 0.1362 70 H32 1.2283 3.9115 -1.2128 H 1 <0> 0.0577 71 H33 1.8853 2.5267 -2.1361 H 1 <0> 0.0658 72 H34 -1.3670 4.6313 -2.0601 H 1 <0> 0.0651 73 H35 -1.9591 3.5556 -3.3662 H 1 <0> 0.0847 74 H36 0.0435 4.6120 -5.6110 H 1 <0> 0.0649 75 H37 -1.1090 5.4463 -4.5415 H 1 <0> 0.0664 76 H38 0.3700 7.4362 -4.5001 H 1 <0> 0.0583 77 H39 -0.1003 7.0243 -6.1667 H 1 <0> 0.0589 78 H40 2.3241 7.5251 -6.0240 H 1 <0> 0.0553 79 H41 2.0483 5.8259 -6.4767 H 1 <0> 0.0614 80 H42 2.6478 6.8433 -3.6620 H 1 <0> 0.0579 81 H43 3.8003 6.0089 -4.7315 H 1 <0> 0.0572 82 H44 2.7916 4.4310 -3.1063 H 1 <0> 0.0587 83 H45 2.3213 4.0190 -4.7729 H 1 <0> 0.0677 84 O7 -3.3237 1.2675 -2.3234 O.co2 1 <0> -0.7724 @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 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 10 1 16 8 48 1 17 9 49 1 18 9 50 1 19 9 51 1 20 10 52 1 21 10 53 1 22 10 54 1 23 11 12 1 24 12 13 2 25 12 14 1 26 12 24 1 27 14 15 1 28 14 55 1 29 14 56 1 30 15 16 1 31 15 57 1 32 15 58 1 33 16 17 1 34 16 59 1 35 16 60 1 36 17 18 1 37 17 61 1 38 17 62 1 39 18 23 ar 40 18 19 ar 41 19 20 ar 42 19 63 1 43 20 21 ar 44 20 64 1 45 21 22 ar 46 21 65 1 47 22 23 ar 48 22 66 1 49 23 67 1 50 24 25 1 51 24 68 1 52 24 69 1 53 25 26 2 54 25 27 am 55 27 32 1 56 27 28 1 57 28 29 1 58 28 70 1 59 28 71 1 60 29 30 1 61 29 31 1 62 29 36 1 63 31 32 1 64 31 72 1 65 31 73 1 66 32 33 1 67 32 34 1 68 34 35 2 69 34 84 1 70 36 37 1 71 36 42 1 72 36 38 1 73 38 39 1 74 38 74 1 75 38 75 1 76 39 40 1 77 39 76 1 78 39 77 1 79 40 41 1 80 40 78 1 81 40 79 1 82 41 42 1 83 41 80 1 84 41 81 1 85 42 82 1 86 42 83 1 @MOLECULE ZINC04097310 84 86 0 0 0 SMALL USER_CHARGES 4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxy-propoxy)-(4-phenylbutyl)phosphoryl]acetyl]-pyrrolidine-2-carboxylic acid @ATOM 1 C1 4.6546 0.6042 1.2735 C.3 1 <0> -0.1414 2 C2 4.0006 0.8384 -0.0897 C.3 1 <0> -0.1105 3 C3 2.5521 0.4270 -0.0292 C.2 1 <0> 0.4011 4 O1 2.0902 -0.0087 0.9988 O.2 1 <0> -0.3901 5 O2 1.7750 0.5448 -1.1173 O.3 1 <0> -0.3662 6 C4 0.4280 0.0101 -1.0264 C.3 1 <0> 0.3051 7 H1 -0.1014 0.4964 -0.2070 H 1 <0> 0.1251 8 C5 -0.3138 0.2708 -2.3389 C.3 1 <0> -0.0807 9 C6 -1.7178 -0.3320 -2.2595 C.3 1 <0> -0.1568 10 C7 -0.4188 1.7789 -2.5745 C.3 1 <0> -0.1477 11 O3 0.4894 -1.3971 -0.7853 O.3 1 <0> -0.7437 12 P1 -0.0040 -2.0735 0.5899 P.3 1 <0> 2.3941 13 O4 0.7381 -1.4809 1.7251 O.2 1 <0> -0.9197 14 C8 0.3084 -3.8685 0.5305 C.3 1 <0> -0.7354 15 C9 1.8161 -4.1222 0.4728 C.3 1 <0> -0.1071 16 C10 2.0782 -5.6288 0.4229 C.3 1 <0> -0.1082 17 C11 3.5859 -5.8825 0.3652 C.3 1 <0> -0.0868 18 C12 3.8441 -7.3664 0.3161 C.ar 1 <0> -0.0775 19 C13 4.0085 -8.0785 1.4895 C.ar 1 <0> -0.1183 20 C14 4.2405 -9.4405 1.4446 C.ar 1 <0> -0.1185 21 C15 4.3186 -10.0885 0.2260 C.ar 1 <0> -0.1287 22 C16 4.1595 -9.3755 -0.9475 C.ar 1 <0> -0.1193 23 C17 3.9222 -8.0144 -0.9024 C.ar 1 <0> -0.1197 24 C18 -1.7889 -1.7741 0.8082 C.3 1 <0> -0.7857 25 C19 -2.0111 -0.3427 1.2238 C.2 1 <0> 0.5596 26 O5 -1.9357 0.5460 0.4020 O.2 1 <0> -0.5319 27 N1 -2.2936 -0.0502 2.5087 N.am 1 <0> -0.5717 28 C20 -2.4143 -1.0275 3.6059 C.3 1 <0> 0.1051 29 C21 -2.1204 -0.2171 4.8930 C.3 1 <0> -0.0926 30 H2 -1.0474 -0.1005 5.0448 H 1 <0> 0.0979 31 C22 -2.7874 1.1444 4.5629 C.3 1 <0> -0.1029 32 C23 -2.5263 1.2970 3.0497 C.3 1 <0> 0.0884 33 H3 -3.3960 1.7445 2.5687 H 1 <0> 0.0698 34 C24 -1.3109 2.1580 2.8209 C.2 1 <0> 0.4595 35 O6 -0.2437 1.6451 2.5802 O.co2 1 <0> -0.5862 36 C25 -2.7764 -0.8677 6.1125 C.3 1 <0> -0.0722 37 H4 -3.8528 -0.9338 5.9541 H 1 <0> 0.0682 38 C26 -2.4948 -0.0211 7.3555 C.3 1 <0> -0.1159 39 C27 -3.1507 -0.6718 8.5750 C.3 1 <0> -0.1176 40 C28 -2.5773 -2.0763 8.7739 C.3 1 <0> -0.1194 41 C29 -2.8589 -2.9228 7.5310 C.3 1 <0> -0.1177 42 C30 -2.2030 -2.2722 6.3114 C.3 1 <0> -0.1184 43 H5 5.7023 0.9017 1.2298 H 1 <0> 0.0579 44 H6 4.1399 1.1966 2.0300 H 1 <0> 0.0711 45 H7 4.5875 -0.4526 1.5320 H 1 <0> 0.0639 46 H8 4.5152 0.2459 -0.8461 H 1 <0> 0.0906 47 H9 4.0677 1.8952 -0.3481 H 1 <0> 0.0946 48 H10 0.2327 -0.1885 -3.1626 H 1 <0> 0.0820 49 H11 -2.3343 0.2696 -1.5916 H 1 <0> 0.0897 50 H12 -2.1646 -0.3444 -3.2536 H 1 <0> 0.0598 51 H13 -1.6548 -1.3506 -1.8767 H 1 <0> 0.0378 52 H14 0.5814 2.2083 -2.6310 H 1 <0> 0.0643 53 H15 -0.9474 1.9646 -3.5095 H 1 <0> 0.0581 54 H16 -0.9654 2.2381 -1.7508 H 1 <0> 0.0703 55 H17 -0.1054 -4.3390 1.4225 H 1 <0> 0.1093 56 H18 -0.1653 -4.2906 -0.3558 H 1 <0> 0.0906 57 H19 2.2298 -3.6517 -0.4192 H 1 <0> 0.0718 58 H20 2.2897 -3.7001 1.3591 H 1 <0> 0.0910 59 H21 1.6645 -6.0993 1.3149 H 1 <0> 0.0634 60 H22 1.6046 -6.0508 -0.4634 H 1 <0> 0.0596 61 H23 3.9997 -5.4120 -0.5267 H 1 <0> 0.0754 62 H24 4.0596 -5.4604 1.2516 H 1 <0> 0.0787 63 H25 3.9519 -7.5715 2.4413 H 1 <0> 0.1227 64 H26 4.3652 -9.9976 2.3614 H 1 <0> 0.1209 65 H27 4.5043 -11.1519 0.1908 H 1 <0> 0.1194 66 H28 4.2209 -9.8817 -1.8995 H 1 <0> 0.1202 67 H29 3.7983 -7.4572 -1.8193 H 1 <0> 0.1208 68 H30 -2.3068 -1.9640 -0.1319 H 1 <0> 0.1234 69 H31 -2.1776 -2.4406 1.5782 H 1 <0> 0.1204 70 H32 -3.4233 -1.4385 3.6385 H 1 <0> 0.0579 71 H33 -1.6836 -1.8270 3.4839 H 1 <0> 0.0703 72 H34 -3.8566 1.1108 4.7720 H 1 <0> 0.0643 73 H35 -2.3121 1.9518 5.1200 H 1 <0> 0.0848 74 H36 -1.4184 0.0449 7.5138 H 1 <0> 0.0657 75 H37 -2.9033 0.9794 7.2137 H 1 <0> 0.0664 76 H38 -4.2271 -0.7379 8.4166 H 1 <0> 0.0580 77 H39 -2.9501 -0.0687 9.4605 H 1 <0> 0.0588 78 H40 -3.0446 -2.5398 9.6427 H 1 <0> 0.0553 79 H41 -1.5009 -2.0102 8.9323 H 1 <0> 0.0618 80 H42 -3.9353 -2.9889 7.3726 H 1 <0> 0.0577 81 H43 -2.4504 -3.9234 7.6727 H 1 <0> 0.0573 82 H44 -2.4036 -2.8753 5.4259 H 1 <0> 0.0591 83 H45 -1.1266 -2.2061 6.4698 H 1 <0> 0.0680 84 O7 -1.4138 3.4949 2.8846 O.co2 1 <0> -0.7786 @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 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 10 1 16 8 48 1 17 9 49 1 18 9 50 1 19 9 51 1 20 10 52 1 21 10 53 1 22 10 54 1 23 11 12 1 24 12 13 2 25 12 14 1 26 12 24 1 27 14 15 1 28 14 55 1 29 14 56 1 30 15 16 1 31 15 57 1 32 15 58 1 33 16 17 1 34 16 59 1 35 16 60 1 36 17 18 1 37 17 61 1 38 17 62 1 39 18 23 ar 40 18 19 ar 41 19 20 ar 42 19 63 1 43 20 21 ar 44 20 64 1 45 21 22 ar 46 21 65 1 47 22 23 ar 48 22 66 1 49 23 67 1 50 24 25 1 51 24 68 1 52 24 69 1 53 25 26 2 54 25 27 am 55 27 32 1 56 27 28 1 57 28 29 1 58 28 70 1 59 28 71 1 60 29 30 1 61 29 31 1 62 29 36 1 63 31 32 1 64 31 72 1 65 31 73 1 66 32 33 1 67 32 34 1 68 34 35 2 69 34 84 1 70 36 37 1 71 36 42 1 72 36 38 1 73 38 39 1 74 38 74 1 75 38 75 1 76 39 40 1 77 39 76 1 78 39 77 1 79 40 41 1 80 40 78 1 81 40 79 1 82 41 42 1 83 41 80 1 84 41 81 1 85 42 82 1 86 42 83 1 @MOLECULE ZINC03881613 64 68 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1383 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0627 3 C3 -1.4158 -0.5376 0.0743 C.3 1 <0> -0.1044 4 C4 -2.0776 0.1004 1.3058 C.3 1 <0> -0.1164 5 C5 -1.2987 -0.1970 2.5836 C.3 1 <0> -0.0716 6 H1 -1.3515 -1.2658 2.7907 H 1 <0> 0.0733 7 C6 0.1752 0.2165 2.4630 C.3 1 <0> -0.0755 8 H2 0.2494 1.2951 2.3243 H 1 <0> 0.0875 9 C7 0.7514 -0.5272 1.2569 C.3 1 <0> -0.0808 10 H3 0.6125 -1.6031 1.3628 H 1 <0> 0.0807 11 C8 2.2067 -0.1924 0.9110 C.3 1 <0> -0.1131 12 C9 2.3039 -0.5736 -0.5914 C.3 1 <0> -0.1390 13 C10 0.8625 -0.5030 -1.1542 C.3 1 <0> 0.0941 14 H4 0.5320 -1.4921 -1.4715 H 1 <0> 0.0873 15 O1 0.8024 0.4146 -2.2480 O.3 1 <0> -0.3386 16 C11 0.9458 -0.0965 -3.4809 C.2 1 <0> 0.4581 17 O2 1.1166 -1.2837 -3.6265 O.2 1 <0> -0.5054 18 C12 0.8937 0.8103 -4.6833 C.3 1 <0> -0.1081 19 C13 1.0828 -0.0182 -5.9556 C.3 1 <0> -0.0692 20 C14 1.0306 0.8887 -7.1580 C.ar 1 <0> -0.0866 21 C15 -0.1781 1.1474 -7.7768 C.ar 1 <0> -0.1151 22 C16 -0.2260 1.9792 -8.8798 C.ar 1 <0> -0.1177 23 C17 0.9349 2.5528 -9.3637 C.ar 1 <0> -0.1214 24 C18 2.1436 2.2948 -8.7445 C.ar 1 <0> -0.1178 25 C19 2.1908 1.4663 -7.6389 C.ar 1 <0> -0.1151 26 C20 0.9157 -0.1993 3.7375 C.3 1 <0> -0.1136 27 C21 0.3625 0.5959 4.9221 C.3 1 <0> -0.0978 28 C22 -1.1396 0.3896 4.9907 C.2 1 <0> -0.0239 29 C23 -1.6676 0.0666 6.1711 C.2 1 <0> -0.2430 30 C24 -3.1159 -0.1282 6.2982 C.2 1 <0> 0.3875 31 O3 -3.5965 -0.7740 7.2060 O.2 1 <0> -0.4578 32 C25 -3.9807 0.5207 5.2350 C.3 1 <0> -0.1688 33 C26 -3.3979 0.1372 3.8755 C.3 1 <0> -0.1095 34 C27 -1.9353 0.5692 3.7501 C.3 1 <0> -0.0617 35 H5 -1.9238 1.6303 3.5011 H 1 <0> 0.0906 36 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0581 37 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0600 38 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0651 39 H9 -1.9632 -0.2607 -0.8268 H 1 <0> 0.0663 40 H10 -1.3995 -1.6222 0.1815 H 1 <0> 0.0656 41 H11 -2.1276 1.1799 1.1632 H 1 <0> 0.0705 42 H12 -3.0901 -0.2904 1.4077 H 1 <0> 0.0672 43 H13 2.4020 0.8706 1.0526 H 1 <0> 0.0737 44 H14 2.8929 -0.7943 1.5068 H 1 <0> 0.0703 45 H15 2.9456 0.1342 -1.1162 H 1 <0> 0.0737 46 H16 2.6974 -1.5847 -0.6961 H 1 <0> 0.0741 47 H17 -0.0728 1.3132 -4.7175 H 1 <0> 0.1070 48 H18 1.6877 1.5537 -4.6125 H 1 <0> 0.1071 49 H19 2.0492 -0.5211 -5.9214 H 1 <0> 0.0825 50 H20 0.2887 -0.7616 -6.0264 H 1 <0> 0.0825 51 H21 -1.0851 0.6993 -7.3986 H 1 <0> 0.1222 52 H22 -1.1703 2.1808 -9.3636 H 1 <0> 0.1229 53 H23 0.8977 3.2021 -10.2259 H 1 <0> 0.1221 54 H24 3.0506 2.7426 -9.1228 H 1 <0> 0.1229 55 H25 3.1346 1.2678 -7.1528 H 1 <0> 0.1222 56 H26 0.7681 -1.2649 3.9134 H 1 <0> 0.0662 57 H27 1.9798 0.0081 3.6247 H 1 <0> 0.0726 58 H28 0.8223 0.2433 5.8454 H 1 <0> 0.0778 59 H29 0.5800 1.6550 4.7845 H 1 <0> 0.0841 60 H30 -1.0290 -0.0520 7.0340 H 1 <0> 0.1335 61 H31 -5.0043 0.1549 5.3159 H 1 <0> 0.0923 62 H32 -3.9630 1.6041 5.3535 H 1 <0> 0.0996 63 H33 -3.4588 -0.9444 3.7551 H 1 <0> 0.0689 64 H34 -3.9842 0.6144 3.0902 H 1 <0> 0.0829 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 9 1 6 2 13 1 7 2 3 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 34 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 26 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 43 1 24 11 44 1 25 12 13 1 26 12 45 1 27 12 46 1 28 13 14 1 29 13 15 1 30 15 16 1 31 16 17 2 32 16 18 1 33 18 19 1 34 18 47 1 35 18 48 1 36 19 20 1 37 19 49 1 38 19 50 1 39 20 25 ar 40 20 21 ar 41 21 22 ar 42 21 51 1 43 22 23 ar 44 22 52 1 45 23 24 ar 46 23 53 1 47 24 25 ar 48 24 54 1 49 25 55 1 50 26 27 1 51 26 56 1 52 26 57 1 53 27 28 1 54 27 58 1 55 27 59 1 56 28 34 1 57 28 29 2 58 29 30 1 59 29 60 1 60 30 31 2 61 30 32 1 62 32 33 1 63 32 61 1 64 32 62 1 65 33 34 1 66 33 63 1 67 33 64 1 68 34 35 1 @MOLECULE ZINC03875483 42 46 0 0 0 SMALL USER_CHARGES dihydroxy-methyl-BLAHone @ATOM 1 C1 1.3382 2.6781 2.0033 C.3 1 <0> -0.0490 2 C2 -0.3245 3.6972 0.5701 C.3 1 <0> -0.0030 3 C3 -1.8281 3.9312 0.3837 C.3 1 <0> -0.1257 4 C4 -2.5175 2.5792 0.2383 C.3 1 <0> -0.0348 5 C5 -1.9260 1.8255 -0.9279 C.ar 1 <0> -0.1916 6 C6 -0.8172 1.0114 -0.9001 C.ar 1 <0> -0.0582 7 C7 -0.4416 0.4675 -2.1158 C.ar 1 <0> -0.1113 8 C8 -1.1912 0.7179 -3.2538 C.ar 1 <0> -0.0968 9 C9 -2.3462 1.4969 -3.2537 C.ar 1 <0> 0.1167 10 C10 -2.7314 2.0604 -2.0318 C.ar 1 <0> 0.0995 11 O1 -3.8119 2.7878 -1.6742 O.3 1 <0> -0.2575 12 C11 -3.9617 2.7294 -0.2233 C.3 1 <0> 0.0794 13 H1 -4.3642 3.5411 0.1999 H 1 <0> 0.1427 14 C12 -4.7804 1.5128 0.0949 C.2 1 <0> 0.3331 15 O2 -5.7445 1.2712 -0.5910 O.2 1 <0> -0.4049 16 C13 -4.4558 0.5840 1.2261 C.3 1 <0> -0.1489 17 C14 -2.9445 0.3606 1.3055 C.3 1 <0> -0.1418 18 C15 -2.2542 1.7151 1.4604 C.3 1 <0> 0.1435 19 C16 -0.7416 1.5179 1.5667 C.3 1 <0> 0.0178 20 H2 -0.5432 0.9473 2.4740 H 1 <0> 0.1420 21 C17 -0.1199 0.7700 0.3987 C.3 1 <0> -0.0875 22 O3 -2.7377 2.3683 2.6358 O.3 1 <0> -0.5425 23 O4 -3.0667 1.7002 -4.3890 O.3 1 <0> -0.4766 24 H3 1.8347 2.2702 1.1229 H 1 <0> 0.1258 25 H4 1.7658 3.6516 2.2433 H 1 <0> 0.1275 26 H5 1.4792 2.0015 2.8462 H 1 <0> 0.1252 27 H6 0.1740 4.6532 0.7304 H 1 <0> 0.1365 28 H7 0.0820 3.2229 -0.3232 H 1 <0> 0.1337 29 H8 -2.2280 4.4509 1.2544 H 1 <0> 0.1097 30 H9 -1.9967 4.5319 -0.5101 H 1 <0> 0.1197 31 H10 0.4394 -0.1542 -2.1778 H 1 <0> 0.1419 32 H11 -0.8634 0.2873 -4.1885 H 1 <0> 0.1461 33 H12 -4.7730 0.9830 2.0865 H 1 <0> 0.1048 34 H13 -4.9544 -0.3716 1.0636 H 1 <0> 0.1117 35 H14 -2.7128 -0.2680 2.1653 H 1 <0> 0.1002 36 H15 -2.5987 -0.1259 0.3935 H 1 <0> 0.0973 37 H16 -0.1451 -0.2980 0.6151 H 1 <0> 0.1279 38 H17 0.9202 1.0807 0.2993 H 1 <0> 0.1082 39 H18 -2.5815 1.8748 3.4525 H 1 <0> 0.3963 40 H19 -2.7916 2.4764 -4.8958 H 1 <0> 0.4000 41 N1 -0.1082 2.8429 1.7596 N.4 1 <0> -0.3920 42 H20 -0.5337 3.2977 2.5759 H 1 <0> 0.4349 @BOND 1 1 24 1 2 1 25 1 3 1 26 1 4 1 41 1 5 2 3 1 6 2 27 1 7 2 28 1 8 2 41 1 9 3 4 1 10 3 29 1 11 3 30 1 12 4 12 1 13 4 18 1 14 4 5 1 15 5 10 ar 16 5 6 ar 17 6 21 1 18 6 7 ar 19 7 8 ar 20 7 31 1 21 8 9 ar 22 8 32 1 23 9 10 ar 24 9 23 1 25 10 11 1 26 11 12 1 27 12 13 1 28 12 14 1 29 14 15 2 30 14 16 1 31 16 17 1 32 16 33 1 33 16 34 1 34 17 18 1 35 17 35 1 36 17 36 1 37 18 19 1 38 18 22 1 39 19 20 1 40 19 21 1 41 19 41 1 42 21 37 1 43 21 38 1 44 22 39 1 45 23 40 1 46 41 42 1 @MOLECULE ZINC00066304 43 45 0 0 0 SMALL USER_CHARGES ethyl 8-amino-4-benzyl-7-thia-4-azabicyclo[4.3.0]nona-8,10-diene-9-carboxylate @ATOM 1 C1 7.3899 8.8034 -6.0340 C.3 1 <0> -0.1538 2 C2 6.9665 7.3421 -6.1954 C.3 1 <0> 0.0565 3 O1 5.6427 7.1706 -5.6852 O.3 1 <0> -0.3466 4 C3 5.1162 5.9304 -5.7527 C.2 1 <0> 0.5288 5 O2 5.7647 5.0195 -6.2323 O.2 1 <0> -0.4889 6 C4 3.7659 5.6808 -5.2495 C.2 1 <0> -0.2829 7 C5 3.5342 5.2934 -3.8692 C.2 1 <0> -0.0066 8 C6 2.2406 5.0927 -3.5347 C.2 1 <0> -0.3056 9 S1 1.3342 5.4112 -5.0198 S.3 1 <0> 0.2178 10 C7 2.6523 5.8051 -6.0739 C.2 1 <0> 0.1898 11 N1 2.6078 6.1571 -7.4089 N.pl3 1 <0> -0.7940 12 C8 1.7229 4.6871 -2.1901 C.3 1 <0> 0.1120 13 C9 3.9816 5.1409 -1.4401 C.3 1 <0> 0.0034 14 C10 4.6311 5.1110 -2.8266 C.3 1 <0> -0.0940 15 C11 2.4510 3.9366 -0.0006 C.3 1 <0> 0.0509 16 C12 1.1563 3.1654 0.0076 C.ar 1 <0> -0.1633 17 C13 1.1750 1.7832 0.0004 C.ar 1 <0> -0.0928 18 C14 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1133 19 C15 -1.2190 1.7506 0.0173 C.ar 1 <0> -0.0838 20 C16 -1.2377 3.1328 0.0299 C.ar 1 <0> -0.1138 21 C17 -0.0501 3.8402 0.0228 C.ar 1 <0> -0.0967 22 H1 6.7020 9.4441 -6.5858 H 1 <0> 0.0682 23 H2 7.3698 9.0731 -4.9781 H 1 <0> 0.0674 24 H3 8.3996 8.9342 -6.4232 H 1 <0> 0.0850 25 H4 7.6544 6.7014 -5.6437 H 1 <0> 0.0704 26 H5 6.9866 7.0725 -7.2514 H 1 <0> 0.0703 27 H6 1.7555 6.2064 -7.8694 H 1 <0> 0.4229 28 H7 3.4289 6.3549 -7.8859 H 1 <0> 0.4188 29 H8 0.9826 3.8954 -2.3045 H 1 <0> 0.1384 30 H9 1.2696 5.5465 -1.6961 H 1 <0> 0.1405 31 H10 3.6162 6.1468 -1.2336 H 1 <0> 0.1367 32 H11 4.7214 4.8657 -0.6884 H 1 <0> 0.1392 33 H12 5.3565 5.9202 -2.9105 H 1 <0> 0.1237 34 H13 5.1283 4.1531 -2.9794 H 1 <0> 0.1095 35 H14 2.3126 4.8845 0.5194 H 1 <0> 0.1395 36 H15 3.2233 3.3553 0.5031 H 1 <0> 0.1386 37 H16 2.1175 1.2560 -0.0115 H 1 <0> 0.1313 38 H17 0.0021 -0.0041 0.0020 H 1 <0> 0.1358 39 H18 -2.1469 1.1980 0.0188 H 1 <0> 0.1355 40 H19 -2.1802 3.6600 0.0414 H 1 <0> 0.1362 41 H20 -0.0647 4.9201 0.0288 H 1 <0> 0.1314 42 N2 2.8674 4.1715 -1.4000 N.4 1 <0> -0.3930 43 H21 3.1822 3.2835 -1.8080 H 1 <0> 0.4305 @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 4 5 2 10 4 6 1 11 6 10 2 12 6 7 1 13 7 14 1 14 7 8 2 15 8 9 1 16 8 12 1 17 9 10 1 18 10 11 1 19 11 27 1 20 11 28 1 21 12 29 1 22 12 30 1 23 12 42 1 24 13 14 1 25 13 31 1 26 13 32 1 27 13 42 1 28 14 33 1 29 14 34 1 30 15 16 1 31 15 35 1 32 15 36 1 33 15 42 1 34 16 21 ar 35 16 17 ar 36 17 18 ar 37 17 37 1 38 18 19 ar 39 18 38 1 40 19 20 ar 41 19 39 1 42 20 21 ar 43 20 40 1 44 21 41 1 45 42 43 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 ZINC01530659 29 29 0 0 0 SMALL USER_CHARGES N,3-bis(2-chloroethyl)-2-oxo-1-oxa-3-aza-2$l^{5}-phosphacyclohexan-2-amine @ATOM 1 C1 -0.3126 -2.0100 1.4443 C.3 1 <0> -0.1872 2 C2 -0.1355 -0.4930 1.4348 C.3 1 <0> 0.0311 3 N1 -0.0912 -0.0019 0.0473 N.pl3 1 <0> -0.9284 4 P1 1.2259 -0.6952 -0.7558 P.3 1 <0> 2.4060 5 O1 2.4862 -0.0794 -0.2838 O.2 1 <0> -1.0371 6 O2 1.2171 -2.2782 -0.4022 O.3 1 <0> -0.7166 7 C3 0.9588 -2.7014 0.9487 C.3 1 <0> 0.0996 8 N2 1.0652 -0.4769 -2.4168 N.pl3 1 <0> -1.0660 9 C4 2.1987 -1.0713 -3.1379 C.3 1 <0> 0.0584 10 C5 1.6800 -1.8607 -4.3415 C.3 1 <0> -0.0318 11 Cl1 3.0711 -2.5902 -5.2266 Cl 1 <0> -0.1753 12 C6 -0.0178 1.4648 0.0101 C.3 1 <0> 0.0382 13 C7 -1.0812 2.0523 0.9401 C.3 1 <0> -0.0356 14 Cl2 -1.1034 3.8471 0.7695 Cl 1 <0> -0.1678 15 H1 -0.5290 -2.3404 2.4602 H 1 <0> 0.1122 16 H2 -1.1447 -2.2790 0.7937 H 1 <0> 0.0954 17 H3 0.7947 -0.2339 1.9404 H 1 <0> 0.0682 18 H4 -0.9725 -0.0289 1.9565 H 1 <0> 0.1022 19 H5 1.7984 -2.4233 1.5858 H 1 <0> 0.0778 20 H6 0.8205 -3.7823 0.9732 H 1 <0> 0.1138 21 H7 0.9641 0.5007 -2.6450 H 1 <0> 0.3873 22 H8 2.8653 -0.2805 -3.4821 H 1 <0> 0.0870 23 H9 2.7426 -1.7406 -2.4715 H 1 <0> 0.0829 24 H10 1.0134 -2.6515 -3.9974 H 1 <0> 0.1004 25 H11 1.1360 -1.1914 -5.0080 H 1 <0> 0.1012 26 H12 0.9702 1.7876 0.3381 H 1 <0> 0.0827 27 H13 -0.1940 1.8116 -1.0081 H 1 <0> 0.0957 28 H14 -2.0587 1.6500 0.6744 H 1 <0> 0.1062 29 H15 -0.8478 1.7883 1.9716 H 1 <0> 0.0993 @BOND 1 1 7 1 2 1 2 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 12 1 10 4 5 2 11 4 6 1 12 4 8 1 13 6 7 1 14 7 19 1 15 7 20 1 16 8 9 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 12 13 1 25 12 26 1 26 12 27 1 27 13 14 1 28 13 28 1 29 13 29 1 @MOLECULE ZINC01530660 29 29 0 0 0 SMALL USER_CHARGES N,3-bis(2-chloroethyl)-2-oxo-1-oxa-3-aza-2$l^{5}-phosphacyclohexan-2-amine @ATOM 1 C1 -0.6909 2.8389 6.4136 C.3 1 <0> -0.1870 2 C2 0.7902 2.6725 6.0801 C.3 1 <0> 0.0285 3 N1 0.9522 1.7222 4.9662 N.pl3 1 <0> -0.9259 4 P1 0.1609 2.3187 3.5958 P.3 1 <0> 2.3708 5 O1 0.9337 3.4388 3.0139 O.2 1 <0> -1.0115 6 O2 -1.2963 2.8434 4.0780 O.3 1 <0> -0.7340 7 C3 -1.4098 3.5989 5.2974 C.3 1 <0> 0.0998 8 N2 -0.0184 1.0926 2.4569 N.pl3 1 <0> -1.0379 9 C4 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0509 10 C5 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0286 11 Cl1 -0.8847 1.6831 -1.4527 Cl 1 <0> -0.1758 12 C6 2.3725 1.4722 4.6869 C.3 1 <0> 0.0456 13 C7 3.2010 1.7893 5.9335 C.3 1 <0> -0.0444 14 Cl2 4.9443 1.4824 5.5907 Cl 1 <0> -0.1660 15 H1 -0.7893 3.3929 7.3471 H 1 <0> 0.1126 16 H2 -1.1457 1.8551 6.5296 H 1 <0> 0.0935 17 H3 1.2075 3.6380 5.7940 H 1 <0> 0.0684 18 H4 1.3183 2.2950 6.9557 H 1 <0> 0.1045 19 H5 -0.9485 4.5776 5.1655 H 1 <0> 0.0781 20 H6 -2.4618 3.7222 5.5546 H 1 <0> 0.1121 21 H7 -0.4874 0.2936 2.8566 H 1 <0> 0.3787 22 H8 -0.7436 2.6691 1.2728 H 1 <0> 0.0915 23 H9 -1.7514 1.2020 1.2746 H 1 <0> 0.0813 24 H10 0.0021 -0.0041 0.0020 H 1 <0> 0.0999 25 H11 1.0099 1.4631 0.0003 H 1 <0> 0.1055 26 H12 2.5107 0.4256 4.4155 H 1 <0> 0.0999 27 H13 2.6981 2.1072 3.8630 H 1 <0> 0.0852 28 H14 3.0628 2.8359 6.2050 H 1 <0> 0.1003 29 H15 2.8754 1.1542 6.7574 H 1 <0> 0.1041 @BOND 1 1 7 1 2 1 2 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 12 1 10 4 5 2 11 4 6 1 12 4 8 1 13 6 7 1 14 7 19 1 15 7 20 1 16 8 9 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 12 13 1 25 12 26 1 26 12 27 1 27 13 14 1 28 13 28 1 29 13 29 1 @MOLECULE ZINC53073961 68 72 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1592 1.0840 0.5117 C.ar 1 <0> -0.1247 2 C2 -0.3037 2.1137 0.1519 C.ar 1 <0> -0.0732 3 C3 1.0412 1.8709 -0.0374 C.ar 1 <0> -0.1267 4 C4 1.5476 0.5881 0.1316 C.ar 1 <0> 0.1940 5 C5 0.6838 -0.4571 0.4960 C.ar 1 <0> -0.1253 6 C6 -0.6761 -0.1943 0.6844 C.ar 1 <0> -0.0521 7 C7 1.2072 -1.8221 0.6780 C.2 1 <0> 0.5039 8 O1 2.4007 -2.0322 0.5878 O.2 1 <0> -0.4910 9 O2 0.3624 -2.8377 0.9447 O.3 1 <0> -0.3312 10 C8 0.9389 -4.1348 1.1093 C.3 1 <0> 0.0757 11 C9 -0.1666 -5.1507 1.4037 C.3 1 <0> 0.0551 12 N1 -1.0434 -5.2736 0.2315 N.3 1 <0> -0.5301 13 C10 -2.3338 -5.8715 0.5996 C.3 1 <0> 0.0408 14 C11 -3.2805 -5.8163 -0.6040 C.3 1 <0> 0.1268 15 N2 -2.6108 -6.4420 -1.7543 N.pl3 1 <0> -0.6277 16 C12 -1.2550 -5.9893 -2.1009 C.3 1 <0> 0.1254 17 C13 -0.3880 -6.0377 -0.8383 C.3 1 <0> 0.0355 18 C14 -3.2453 -7.4399 -2.4976 C.ar 1 <0> 0.2222 19 C15 -4.5731 -7.7597 -2.2431 C.ar 1 <0> -0.1696 20 C16 -5.1975 -8.7464 -2.9800 C.ar 1 <0> -0.0686 21 C17 -4.5024 -9.4165 -3.9703 C.ar 1 <0> -0.1346 22 C18 -3.1807 -9.1011 -4.2259 C.ar 1 <0> -0.1303 23 C19 -2.5519 -8.1109 -3.4967 C.ar 1 <0> -0.1543 24 C20 -2.4270 -9.8347 -5.3053 C.3 1 <0> 0.5066 25 F1 -3.2689 -10.7790 -5.9024 F 1 <0> -0.1758 26 F2 -1.9903 -8.9221 -6.2716 F 1 <0> -0.1763 27 F3 -1.3222 -10.4838 -4.7438 F 1 <0> -0.1771 28 N3 2.9015 0.3408 -0.0594 N.pl3 1 <0> -0.6700 29 C21 3.3461 -0.1967 -1.2589 C.ar 1 <0> 0.2918 30 C22 2.4729 -0.4104 -2.3141 C.ar 1 <0> -0.2618 31 C23 2.9482 -0.9497 -3.5015 C.ar 1 <0> 0.1793 32 N4 4.2118 -1.2681 -3.6612 N.ar 1 <0> -0.5109 33 C24 5.1099 -1.0893 -2.6860 C.ar 1 <0> 0.1620 34 C25 4.7066 -0.5387 -1.4459 C.ar 1 <0> -0.1203 35 C26 5.6532 -0.3485 -0.4298 C.ar 1 <0> -0.0714 36 C27 6.9539 -0.6907 -0.6481 C.ar 1 <0> -0.1043 37 C28 7.3553 -1.2271 -1.8691 C.ar 1 <0> -0.1515 38 C29 6.4594 -1.4354 -2.8727 C.ar 1 <0> -0.0403 39 C30 8.8018 -1.5946 -2.0781 C.3 1 <0> 0.5082 40 F4 9.5285 -1.3066 -0.9179 F 1 <0> -0.1749 41 F5 8.8995 -2.9609 -2.3624 F 1 <0> -0.1739 42 F6 9.3203 -0.8574 -3.1481 F 1 <0> -0.1737 43 H1 -2.2095 1.2861 0.6617 H 1 <0> 0.1376 44 H2 -0.6925 3.1124 0.0186 H 1 <0> 0.1374 45 H3 1.7009 2.6787 -0.3177 H 1 <0> 0.1383 46 H4 -1.3472 -0.9926 0.9648 H 1 <0> 0.1450 47 H5 1.4599 -4.4195 0.1952 H 1 <0> 0.0687 48 H6 1.6453 -4.1158 1.9392 H 1 <0> 0.0725 49 H7 0.2802 -6.1196 1.6265 H 1 <0> 0.0625 50 H8 -0.7505 -4.8142 2.2604 H 1 <0> 0.0898 51 H9 -2.1824 -6.9095 0.8960 H 1 <0> 0.0402 52 H10 -2.7686 -5.3154 1.4302 H 1 <0> 0.0895 53 H11 -4.1972 -6.3594 -0.3741 H 1 <0> 0.0875 54 H12 -3.5157 -4.7779 -0.8376 H 1 <0> 0.0743 55 H13 -0.8324 -6.6468 -2.8607 H 1 <0> 0.0866 56 H14 -1.2954 -4.9675 -2.4784 H 1 <0> 0.0748 57 H15 0.5884 -5.6021 -1.0506 H 1 <0> 0.0858 58 H16 -0.2637 -7.0733 -0.5220 H 1 <0> 0.0422 59 H17 -5.1163 -7.2373 -1.4694 H 1 <0> 0.1316 60 H18 -6.2297 -8.9955 -2.7827 H 1 <0> 0.1346 61 H19 -4.9930 -10.1882 -4.5450 H 1 <0> 0.1351 62 H20 -1.5209 -7.8617 -3.7000 H 1 <0> 0.1322 63 H21 3.5358 0.5440 0.6457 H 1 <0> 0.4147 64 H22 1.4275 -0.1588 -2.2126 H 1 <0> 0.1328 65 H23 2.2590 -1.1123 -4.3170 H 1 <0> 0.1605 66 H24 5.3534 0.0674 0.5208 H 1 <0> 0.1309 67 H25 7.6827 -0.5439 0.1353 H 1 <0> 0.1416 68 H26 6.7867 -1.8529 -3.8134 H 1 <0> 0.1478 @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 45 1 8 4 5 ar 9 4 28 1 10 5 6 ar 11 5 7 1 12 6 46 1 13 7 8 2 14 7 9 1 15 9 10 1 16 10 11 1 17 10 47 1 18 10 48 1 19 11 12 1 20 11 49 1 21 11 50 1 22 12 17 1 23 12 13 1 24 13 14 1 25 13 51 1 26 13 52 1 27 14 15 1 28 14 53 1 29 14 54 1 30 15 16 1 31 15 18 1 32 16 17 1 33 16 55 1 34 16 56 1 35 17 57 1 36 17 58 1 37 18 23 ar 38 18 19 ar 39 19 20 ar 40 19 59 1 41 20 21 ar 42 20 60 1 43 21 22 ar 44 21 61 1 45 22 23 ar 46 22 24 1 47 23 62 1 48 24 25 1 49 24 26 1 50 24 27 1 51 28 29 1 52 28 63 1 53 29 34 ar 54 29 30 ar 55 30 31 ar 56 30 64 1 57 31 32 ar 58 31 65 1 59 32 33 ar 60 33 38 ar 61 33 34 ar 62 34 35 ar 63 35 36 ar 64 35 66 1 65 36 37 ar 66 36 67 1 67 37 38 ar 68 37 39 1 69 38 68 1 70 39 40 1 71 39 41 1 72 39 42 1 @MOLECULE ZINC04097343 87 93 0 0 0 SMALL USER_CHARGES 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-sec-butyl-1,2,4-triazol-3-one @ATOM 1 C1 4.1679 -0.8173 1.3405 C.3 1 <0> -0.1508 2 C2 3.6502 -0.4775 2.7396 C.3 1 <0> -0.1337 3 C3 3.4116 1.0303 2.8428 C.3 1 <0> 0.1820 4 H1 2.7428 1.3479 2.0429 H 1 <0> 0.1085 5 C4 2.7775 1.3548 4.1969 C.3 1 <0> -0.1628 6 N1 4.6894 1.7364 2.7202 N.am 1 <0> -0.4408 7 C5 5.0145 2.6429 1.7751 C.2 1 <0> 0.6462 8 O1 4.2993 3.0247 0.8658 O.2 1 <0> -0.5423 9 N2 6.2765 3.0479 2.0217 N.am 1 <0> -0.4985 10 C6 6.7345 2.3815 3.1338 C.2 1 <0> 0.2486 11 N3 5.7983 1.5997 3.5666 N.2 1 <0> -0.2636 12 C7 6.9992 3.9887 1.2716 C.ar 1 <0> 0.1258 13 C8 6.4173 4.5863 0.1618 C.ar 1 <0> -0.1052 14 C9 7.1260 5.5153 -0.5734 C.ar 1 <0> -0.1421 15 C10 8.4255 5.8439 -0.2091 C.ar 1 <0> 0.1042 16 C11 9.0093 5.2419 0.8981 C.ar 1 <0> -0.1131 17 C12 8.2978 4.3172 1.6362 C.ar 1 <0> -0.1125 18 N4 9.1457 6.7809 -0.9568 N.pl3 1 <0> -0.4886 19 C13 9.6162 7.8835 -0.1068 C.3 1 <0> 0.0577 20 C14 10.4646 8.8435 -0.9441 C.3 1 <0> 0.0575 21 N5 9.6619 9.3521 -2.0651 N.pl3 1 <0> -0.4877 22 C15 9.1914 8.2495 -2.9151 C.3 1 <0> 0.0520 23 C16 8.3430 7.2896 -2.0778 C.3 1 <0> 0.0495 24 C17 10.3826 10.2897 -2.8132 C.ar 1 <0> 0.0746 25 C18 10.5706 10.0953 -4.1752 C.ar 1 <0> -0.1279 26 C19 11.2763 11.0246 -4.9141 C.ar 1 <0> -0.1826 27 C20 11.8081 12.1453 -4.2936 C.ar 1 <0> 0.1102 28 C21 11.6261 12.3371 -2.9320 C.ar 1 <0> -0.1222 29 C22 10.9150 11.4122 -2.1929 C.ar 1 <0> -0.0964 30 O2 12.5081 13.0568 -5.0208 O.3 1 <0> -0.3024 31 C23 12.6569 12.7960 -6.4179 C.3 1 <0> 0.0672 32 C24 13.4667 13.9221 -7.0635 C.3 1 <0> 0.0499 33 H2 14.4328 14.0314 -6.5707 H 1 <0> 0.1021 34 C25 13.6476 13.6660 -8.5806 C.3 1 <0> 0.0203 35 O3 13.8205 15.0112 -9.0874 O.3 1 <0> -0.3411 36 C26 12.9489 15.8223 -8.2819 C.3 1 <0> 0.2961 37 O4 12.7329 15.1628 -7.0274 O.3 1 <0> -0.3275 38 C27 11.6115 16.0102 -9.0009 C.3 1 <0> 0.1126 39 N6 10.7492 16.8886 -8.2065 N.pl3 1 <0> -0.3731 40 C28 10.1882 18.0430 -8.6061 C.2 1 <0> 0.2537 41 N7 9.4922 18.5231 -7.6077 N.2 1 <0> -0.5393 42 C29 9.5844 17.7068 -6.5586 C.2 1 <0> 0.1918 43 N8 10.3394 16.6888 -6.8781 N.2 1 <0> -0.2861 44 C30 13.5856 17.1673 -8.0439 C.ar 1 <0> -0.0962 45 C31 13.7073 17.6562 -6.7565 C.ar 1 <0> -0.0530 46 C32 14.2915 18.8893 -6.5374 C.ar 1 <0> -0.1081 47 C33 14.7549 19.6355 -7.6066 C.ar 1 <0> -0.0114 48 C34 14.6335 19.1469 -8.8948 C.ar 1 <0> -0.1076 49 C35 14.0533 17.9100 -9.1131 C.ar 1 <0> -0.0044 50 Cl1 13.9064 17.2930 -10.7291 Cl 1 <0> -0.0409 51 Cl2 15.4882 21.1848 -7.3312 Cl 1 <0> -0.0494 52 H3 4.3378 -1.8915 1.2670 H 1 <0> 0.0597 53 H4 5.1038 -0.2882 1.1609 H 1 <0> 0.0469 54 H5 3.4308 -0.5143 0.5969 H 1 <0> 0.0565 55 H6 2.7143 -1.0065 2.9191 H 1 <0> 0.0841 56 H7 4.3873 -0.7805 3.4832 H 1 <0> 0.0777 57 H8 3.4463 1.0371 4.9968 H 1 <0> 0.0707 58 H9 2.6075 2.4289 4.2704 H 1 <0> 0.0599 59 H10 1.8268 0.8294 4.2881 H 1 <0> 0.0781 60 H11 7.7130 2.4956 3.5764 H 1 <0> 0.2324 61 H12 5.4086 4.3272 -0.1242 H 1 <0> 0.1559 62 H13 6.6717 5.9834 -1.4341 H 1 <0> 0.1357 63 H14 10.0198 5.4969 1.1814 H 1 <0> 0.1356 64 H15 8.7517 3.8491 2.4972 H 1 <0> 0.1331 65 H16 8.7592 8.4183 0.3026 H 1 <0> 0.0571 66 H17 10.2184 7.4827 0.7086 H 1 <0> 0.0921 67 H18 11.3362 8.3154 -1.3311 H 1 <0> 0.0550 68 H19 10.7907 9.6773 -0.3225 H 1 <0> 0.0916 69 H20 10.0485 7.7147 -3.3245 H 1 <0> 0.0569 70 H21 8.5892 8.6503 -3.7304 H 1 <0> 0.0914 71 H22 8.0169 6.4557 -2.6994 H 1 <0> 0.0927 72 H23 7.4713 7.8173 -1.6908 H 1 <0> 0.0598 73 H24 10.1610 9.2201 -4.6575 H 1 <0> 0.1292 74 H25 11.4182 10.8761 -5.9744 H 1 <0> 0.1257 75 H26 12.0402 13.2102 -2.4498 H 1 <0> 0.1336 76 H27 10.7727 11.5621 -1.1329 H 1 <0> 0.1323 77 H28 13.1771 11.8483 -6.5572 H 1 <0> 0.0798 78 H29 11.6731 12.7424 -6.8842 H 1 <0> 0.0724 79 H30 14.5336 13.0603 -8.7711 H 1 <0> 0.1236 80 H31 12.7591 13.1998 -9.0063 H 1 <0> 0.0848 81 H32 11.7847 16.4589 -9.9790 H 1 <0> 0.1221 82 H33 11.1271 15.0418 -9.1260 H 1 <0> 0.1004 83 H34 10.2941 18.4955 -9.5809 H 1 <0> 0.2133 84 H35 9.1088 17.8594 -5.6010 H 1 <0> 0.2149 85 H36 13.3454 17.0743 -5.9217 H 1 <0> 0.1524 86 H37 14.3866 19.2706 -5.5314 H 1 <0> 0.1442 87 H38 14.9947 19.7291 -9.7297 H 1 <0> 0.1490 @BOND 1 1 2 1 2 1 52 1 3 1 53 1 4 1 54 1 5 2 3 1 6 2 55 1 7 2 56 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 57 1 12 5 58 1 13 5 59 1 14 6 11 1 15 6 7 am 16 7 8 2 17 7 9 am 18 9 10 1 19 9 12 1 20 10 11 2 21 10 60 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 61 1 26 14 15 ar 27 14 62 1 28 15 16 ar 29 15 18 1 30 16 17 ar 31 16 63 1 32 17 64 1 33 18 23 1 34 18 19 1 35 19 20 1 36 19 65 1 37 19 66 1 38 20 21 1 39 20 67 1 40 20 68 1 41 21 22 1 42 21 24 1 43 22 23 1 44 22 69 1 45 22 70 1 46 23 71 1 47 23 72 1 48 24 29 ar 49 24 25 ar 50 25 26 ar 51 25 73 1 52 26 27 ar 53 26 74 1 54 27 28 ar 55 27 30 1 56 28 29 ar 57 28 75 1 58 29 76 1 59 30 31 1 60 31 32 1 61 31 77 1 62 31 78 1 63 32 33 1 64 32 37 1 65 32 34 1 66 34 35 1 67 34 79 1 68 34 80 1 69 35 36 1 70 36 37 1 71 36 38 1 72 36 44 1 73 38 39 1 74 38 81 1 75 38 82 1 76 39 43 1 77 39 40 1 78 40 41 2 79 40 83 1 80 41 42 1 81 42 43 2 82 42 84 1 83 44 49 ar 84 44 45 ar 85 45 46 ar 86 45 85 1 87 46 47 ar 88 46 86 1 89 47 48 ar 90 47 51 1 91 48 49 ar 92 48 87 1 93 49 50 1 @MOLECULE ZINC04097344 87 93 0 0 0 SMALL USER_CHARGES 4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-2-sec-butyl-1,2,4-triazol-3-one @ATOM 1 C1 -2.1330 0.0091 0.1658 C.3 1 <0> -0.1507 2 C2 -2.8145 -0.2535 -1.1786 C.3 1 <0> -0.1337 3 C3 -1.8280 0.0273 -2.3139 C.3 1 <0> 0.1820 4 H1 -1.4386 1.0405 -2.2146 H 1 <0> 0.1085 5 C4 -2.5441 -0.1144 -3.6585 C.3 1 <0> -0.1628 6 N1 -0.7211 -0.9300 -2.2469 N.am 1 <0> -0.4408 7 C5 0.5853 -0.6319 -2.0878 C.2 1 <0> 0.6462 8 O1 1.0615 0.4833 -1.9723 O.2 1 <0> -0.5422 9 N2 1.2665 -1.7953 -2.0796 N.am 1 <0> -0.4985 10 C6 0.3672 -2.8235 -2.2359 C.2 1 <0> 0.2486 11 N3 -0.8224 -2.3248 -2.3420 N.2 1 <0> -0.2637 12 C7 2.6560 -1.9332 -1.9366 C.ar 1 <0> 0.1258 13 C8 3.4540 -0.8064 -1.7921 C.ar 1 <0> -0.1052 14 C9 4.8201 -0.9420 -1.6465 C.ar 1 <0> -0.1421 15 C10 5.3974 -2.2053 -1.6553 C.ar 1 <0> 0.1042 16 C11 4.5992 -3.3321 -1.8052 C.ar 1 <0> -0.1131 17 C12 3.2325 -3.1960 -1.9454 C.ar 1 <0> -0.1125 18 N4 6.7818 -2.3427 -1.5127 N.pl3 1 <0> -0.4886 19 C13 7.1102 -3.2163 -0.3776 C.3 1 <0> 0.0577 20 C14 8.6273 -3.4046 -0.3044 C.3 1 <0> 0.0575 21 N5 9.2747 -2.0932 -0.1605 N.pl3 1 <0> -0.4877 22 C15 8.9463 -1.2195 -1.2957 C.3 1 <0> 0.0520 23 C16 7.4292 -1.0313 -1.3688 C.3 1 <0> 0.0495 24 C17 10.6600 -2.2307 -0.0179 C.ar 1 <0> 0.0746 25 C18 11.5167 -1.5832 -0.8983 C.ar 1 <0> -0.1279 26 C19 12.8838 -1.7142 -0.7528 C.ar 1 <0> -0.1826 27 C20 13.4010 -2.5023 0.2646 C.ar 1 <0> 0.1102 28 C21 12.5459 -3.1543 1.1407 C.ar 1 <0> -0.1223 29 C22 11.1786 -3.0192 1.0007 C.ar 1 <0> -0.0964 30 O2 14.7473 -2.6356 0.4035 O.3 1 <0> -0.3023 31 C23 15.5686 -1.9362 -0.5337 C.3 1 <0> 0.0672 32 C24 17.0420 -2.2049 -0.2208 C.3 1 <0> 0.0498 33 H2 17.2469 -3.2755 -0.2284 H 1 <0> 0.1021 34 C25 17.9591 -1.4610 -1.2235 C.3 1 <0> 0.0203 35 O3 19.1698 -1.2948 -0.4471 O.3 1 <0> -0.3411 36 C26 18.7156 -1.0584 0.8961 C.3 1 <0> 0.2960 37 O4 17.4074 -1.6251 1.0478 O.3 1 <0> -0.3275 38 C27 18.6574 0.4473 1.1616 C.3 1 <0> 0.1125 39 N6 18.2548 0.6832 2.5503 N.pl3 1 <0> -0.3730 40 C28 18.9336 1.3789 3.4789 C.2 1 <0> 0.2537 41 N7 18.2409 1.3579 4.5886 N.2 1 <0> -0.5393 42 C29 17.1193 0.6617 4.4082 C.2 1 <0> 0.1919 43 N8 17.0800 0.2326 3.1742 N.2 1 <0> -0.2861 44 C30 19.6639 -1.7052 1.8725 C.ar 1 <0> -0.0962 45 C31 19.1780 -2.5575 2.8465 C.ar 1 <0> -0.0530 46 C32 20.0471 -3.1514 3.7420 C.ar 1 <0> -0.1081 47 C33 21.4044 -2.8932 3.6641 C.ar 1 <0> -0.0114 48 C34 21.8911 -2.0406 2.6899 C.ar 1 <0> -0.1076 49 C35 21.0211 -1.4504 1.7904 C.ar 1 <0> -0.0044 50 Cl1 21.6319 -0.3853 0.5632 Cl 1 <0> -0.0408 51 Cl2 22.4959 -3.6389 4.7894 Cl 1 <0> -0.0493 52 H3 -2.8358 -0.1909 0.9746 H 1 <0> 0.0598 53 H4 -1.2664 -0.6441 0.2676 H 1 <0> 0.0468 54 H5 -1.8113 1.0495 0.2130 H 1 <0> 0.0565 55 H6 -3.6811 0.3997 -1.2804 H 1 <0> 0.0841 56 H7 -3.1362 -1.2939 -1.2258 H 1 <0> 0.0777 57 H8 -3.3677 0.5979 -3.7084 H 1 <0> 0.0781 58 H9 -1.8413 0.0856 -4.4673 H 1 <0> 0.0599 59 H10 -2.9335 -1.1276 -3.7578 H 1 <0> 0.0707 60 H11 0.6135 -3.8745 -2.2692 H 1 <0> 0.2324 61 H12 3.0055 0.1760 -1.7894 H 1 <0> 0.1559 62 H13 5.4404 -0.0656 -1.5300 H 1 <0> 0.1357 63 H14 5.0477 -4.3145 -1.8124 H 1 <0> 0.1356 64 H15 2.6119 -4.0721 -2.0623 H 1 <0> 0.1331 65 H16 6.7553 -2.7604 0.5467 H 1 <0> 0.0571 66 H17 6.6297 -4.1852 -0.5134 H 1 <0> 0.0921 67 H18 8.9786 -3.8853 -1.2175 H 1 <0> 0.0550 68 H19 8.8753 -4.0287 0.5541 H 1 <0> 0.0916 69 H20 9.3011 -1.6754 -2.2200 H 1 <0> 0.0569 70 H21 9.4268 -0.2507 -1.1598 H 1 <0> 0.0914 71 H22 7.1812 -0.4071 -2.2273 H 1 <0> 0.0926 72 H23 7.0776 -0.5504 -0.4560 H 1 <0> 0.0598 73 H24 11.1140 -0.9737 -1.6938 H 1 <0> 0.1292 74 H25 13.5504 -1.2065 -1.4343 H 1 <0> 0.1257 75 H26 12.9495 -3.7676 1.9328 H 1 <0> 0.1336 76 H27 10.5130 -3.5264 1.6834 H 1 <0> 0.1323 77 H28 15.3427 -2.2809 -1.5428 H 1 <0> 0.0798 78 H29 15.3713 -0.8666 -0.4624 H 1 <0> 0.0724 79 H30 18.1437 -2.0694 -2.1088 H 1 <0> 0.1236 80 H31 17.5353 -0.4948 -1.4972 H 1 <0> 0.0848 81 H32 19.6407 0.8849 0.9891 H 1 <0> 0.1221 82 H33 17.9323 0.9069 0.4900 H 1 <0> 0.1004 83 H34 19.8850 1.8691 3.3343 H 1 <0> 0.2134 84 H35 16.3631 0.4844 5.1587 H 1 <0> 0.2149 85 H36 18.1187 -2.7590 2.9078 H 1 <0> 0.1524 86 H37 19.6669 -3.8174 4.5024 H 1 <0> 0.1442 87 H38 22.9503 -1.8385 2.6291 H 1 <0> 0.1490 @BOND 1 1 2 1 2 1 52 1 3 1 53 1 4 1 54 1 5 2 3 1 6 2 55 1 7 2 56 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 57 1 12 5 58 1 13 5 59 1 14 6 11 1 15 6 7 am 16 7 8 2 17 7 9 am 18 9 10 1 19 9 12 1 20 10 11 2 21 10 60 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 61 1 26 14 15 ar 27 14 62 1 28 15 16 ar 29 15 18 1 30 16 17 ar 31 16 63 1 32 17 64 1 33 18 23 1 34 18 19 1 35 19 20 1 36 19 65 1 37 19 66 1 38 20 21 1 39 20 67 1 40 20 68 1 41 21 22 1 42 21 24 1 43 22 23 1 44 22 69 1 45 22 70 1 46 23 71 1 47 23 72 1 48 24 29 ar 49 24 25 ar 50 25 26 ar 51 25 73 1 52 26 27 ar 53 26 74 1 54 27 28 ar 55 27 30 1 56 28 29 ar 57 28 75 1 58 29 76 1 59 30 31 1 60 31 32 1 61 31 77 1 62 31 78 1 63 32 33 1 64 32 37 1 65 32 34 1 66 34 35 1 67 34 79 1 68 34 80 1 69 35 36 1 70 36 37 1 71 36 38 1 72 36 44 1 73 38 39 1 74 38 81 1 75 38 82 1 76 39 43 1 77 39 40 1 78 40 41 2 79 40 83 1 80 41 42 1 81 42 43 2 82 42 84 1 83 44 49 ar 84 44 45 ar 85 45 46 ar 86 45 85 1 87 46 47 ar 88 46 86 1 89 47 48 ar 90 47 51 1 91 48 49 ar 92 48 87 1 93 49 50 1 @MOLECULE ZINC14879987 75 78 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9530 1.8185 1.0442 C.3 1 <0> -0.1533 2 C2 -2.0541 0.2919 1.0551 C.3 1 <0> -0.1246 3 C3 -1.1692 -0.2857 -0.0513 C.3 1 <0> -0.1518 4 C4 -1.1662 -1.8128 0.0432 C.3 1 <0> 0.1455 5 C5 -0.2831 -2.3922 -1.0682 C.3 1 <0> -0.2040 6 C6 1.1535 -1.9960 -0.7926 C.2 1 <0> 0.3667 7 O1 1.8377 -1.4797 -1.6432 O.2 1 <0> -0.4152 8 C7 1.6964 -2.2747 0.5970 C.3 1 <0> -0.1769 9 C8 0.6243 -1.8577 1.5846 C.2 1 <0> 0.5033 10 O2 -0.6497 -2.2113 1.3170 O.3 1 <0> -0.3546 11 O3 0.9019 -1.2297 2.5788 O.2 1 <0> -0.4335 12 C9 1.9955 -3.7672 0.7508 C.3 1 <0> -0.0195 13 H1 1.0959 -4.3425 0.5317 H 1 <0> 0.0910 14 C10 2.4463 -4.0519 2.1849 C.3 1 <0> -0.1178 15 C11 2.6249 -5.5597 2.3735 C.3 1 <0> -0.1483 16 C12 3.0897 -4.1616 -0.2074 C.ar 1 <0> -0.0480 17 C13 4.3342 -3.5649 -0.1183 C.ar 1 <0> -0.1832 18 C14 5.3408 -3.9234 -0.9957 C.ar 1 <0> -0.0621 19 C15 5.1065 -4.8798 -1.9644 C.ar 1 <0> -0.2496 20 C16 3.8580 -5.4814 -2.0565 C.ar 1 <0> 0.2599 21 C17 2.8504 -5.1224 -1.1699 C.ar 1 <0> -0.1542 22 N1 3.6177 -6.4488 -3.0348 N.2 1 <0> -1.0574 23 S1 4.8219 -6.8797 -4.0867 S.o2 1 <0> 2.5341 24 O4 5.0874 -5.7379 -4.8898 O.2 1 <0> -0.9854 25 O5 5.8286 -7.5172 -3.3124 O.2 1 <0> -0.9646 26 C18 4.1596 -8.1086 -5.1618 C.ar 1 <0> -0.3337 27 C19 4.2554 -9.4432 -4.8149 C.ar 1 <0> -0.0389 28 C20 3.7311 -10.4021 -5.6677 C.ar 1 <0> 0.0449 29 C21 3.1273 -9.9809 -6.8429 C.ar 1 <0> -0.1855 30 C22 3.0687 -8.6290 -7.1228 C.ar 1 <0> 0.1816 31 N2 3.5736 -7.7442 -6.2853 N.ar 1 <0> -0.3792 32 C23 2.5428 -10.9849 -7.8028 C.3 1 <0> 0.5248 33 F1 1.2025 -11.2171 -7.4760 F 1 <0> -0.1537 34 F2 2.6250 -10.4858 -9.1071 F 1 <0> -0.1603 35 F3 3.2583 -12.1840 -7.7164 F 1 <0> -0.1552 36 C24 -2.5950 -2.3367 -0.1147 C.3 1 <0> -0.0997 37 C25 -2.5917 -3.8638 -0.0202 C.3 1 <0> -0.0865 38 C26 -3.9990 -4.3797 -0.1757 C.ar 1 <0> -0.0804 39 C27 -4.8040 -4.5381 0.9369 C.ar 1 <0> -0.1149 40 C28 -6.0949 -5.0114 0.7943 C.ar 1 <0> -0.1178 41 C29 -6.5810 -5.3259 -0.4609 C.ar 1 <0> -0.1252 42 C30 -5.7764 -5.1667 -1.5736 C.ar 1 <0> -0.1193 43 C31 -4.4869 -4.6893 -1.4315 C.ar 1 <0> -0.1186 44 H2 -2.5835 2.2300 1.8323 H 1 <0> 0.0578 45 H3 -0.9182 2.1153 1.2145 H 1 <0> 0.0534 46 H4 -2.2854 2.1978 0.0778 H 1 <0> 0.0540 47 H5 -1.7218 -0.0873 2.0214 H 1 <0> 0.0732 48 H6 -3.0890 -0.0049 0.8847 H 1 <0> 0.0701 49 H7 -1.5583 0.0174 -1.0233 H 1 <0> 0.0896 50 H8 -0.1517 0.0875 0.0653 H 1 <0> 0.0649 51 H9 -0.3691 -3.4787 -1.0766 H 1 <0> 0.1224 52 H10 -0.5960 -1.9912 -2.0323 H 1 <0> 0.1141 53 H11 3.3936 -3.5473 2.3749 H 1 <0> 0.0730 54 H12 1.6930 -3.6852 2.8821 H 1 <0> 0.0638 55 H13 3.4411 -5.9107 1.7421 H 1 <0> 0.0632 56 H14 2.8567 -5.7703 3.4175 H 1 <0> 0.0547 57 H15 1.7040 -6.0723 2.0953 H 1 <0> 0.0543 58 H16 4.5200 -2.8168 0.6382 H 1 <0> 0.1104 59 H17 6.3112 -3.4550 -0.9238 H 1 <0> 0.1116 60 H18 5.8931 -5.1592 -2.6497 H 1 <0> 0.0965 61 H19 1.8797 -5.5912 -1.2361 H 1 <0> 0.1163 62 H20 4.7330 -9.7352 -3.8913 H 1 <0> 0.2116 63 H21 3.7917 -11.4522 -5.4228 H 1 <0> 0.1972 64 H22 2.6001 -8.2929 -8.0360 H 1 <0> 0.2266 65 H23 -3.2223 -1.9251 0.6760 H 1 <0> 0.0881 66 H24 -2.9880 -2.0336 -1.0851 H 1 <0> 0.0905 67 H25 -1.9643 -4.2753 -0.8109 H 1 <0> 0.0765 68 H26 -2.1987 -4.1669 0.9502 H 1 <0> 0.0856 69 H27 -4.4242 -4.2924 1.9176 H 1 <0> 0.1229 70 H28 -6.7236 -5.1358 1.6636 H 1 <0> 0.1211 71 H29 -7.5894 -5.6964 -0.5723 H 1 <0> 0.1197 72 H30 -6.1561 -5.4127 -2.5543 H 1 <0> 0.1199 73 H31 -3.8595 -4.5614 -2.3012 H 1 <0> 0.1205 74 H32 2.6031 -1.6936 0.7653 H 1 <0> 0.1328 75 H33 3.5159 -6.8008 -6.5035 H 1 <0> 0.4649 @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 10 1 12 4 5 1 13 4 36 1 14 5 6 1 15 5 51 1 16 5 52 1 17 6 7 2 18 6 8 1 19 8 9 1 20 8 12 1 21 8 74 1 22 9 10 1 23 9 11 2 24 12 13 1 25 12 14 1 26 12 16 1 27 14 15 1 28 14 53 1 29 14 54 1 30 15 55 1 31 15 56 1 32 15 57 1 33 16 21 ar 34 16 17 ar 35 17 18 ar 36 17 58 1 37 18 19 ar 38 18 59 1 39 19 20 ar 40 19 60 1 41 20 21 ar 42 20 22 1 43 21 61 1 44 22 23 1 45 23 24 2 46 23 25 2 47 23 26 1 48 26 31 ar 49 26 27 ar 50 27 28 ar 51 27 62 1 52 28 29 ar 53 28 63 1 54 29 30 ar 55 29 32 1 56 30 31 ar 57 30 64 1 58 31 75 1 59 32 33 1 60 32 34 1 61 32 35 1 62 36 37 1 63 36 65 1 64 36 66 1 65 37 38 1 66 37 67 1 67 37 68 1 68 38 43 ar 69 38 39 ar 70 39 40 ar 71 39 69 1 72 40 41 ar 73 40 70 1 74 41 42 ar 75 41 71 1 76 42 43 ar 77 42 72 1 78 43 73 1 @MOLECULE ZINC08214629 103 103 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1543 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1262 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1212 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.1213 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1204 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> -0.1204 8 C8 -4.2418 -6.1823 0.0094 C.3 1 <0> -0.1142 9 C9 -5.6772 -6.7119 0.0202 C.3 1 <0> -0.0763 10 C10 -5.6568 -8.2187 0.0119 C.ar 1 <0> -0.1204 11 C11 -5.6532 -8.9023 -1.1899 C.ar 1 <0> -0.0773 12 C12 -5.6349 -10.2836 -1.2002 C.ar 1 <0> -0.1493 13 C13 -5.6197 -10.9849 -0.0033 C.ar 1 <0> 0.1275 14 C14 -5.6229 -10.2966 1.2013 C.ar 1 <0> -0.2076 15 C15 -5.6360 -8.9153 1.2062 C.ar 1 <0> -0.0768 16 O1 -5.6022 -12.3437 -0.0108 O.3 1 <0> -0.3072 17 C16 -5.5872 -12.9993 1.2589 C.3 1 <0> 0.0625 18 C17 -5.5687 -14.5149 1.0501 C.3 1 <0> 0.0636 19 O2 -4.3459 -14.8933 0.4148 O.3 1 <0> -0.3726 20 C18 -4.2267 -16.2966 0.1726 C.3 1 <0> 0.0646 21 C19 -2.8866 -16.5848 -0.5069 C.3 1 <0> 0.0639 22 O3 -1.8199 -16.2637 0.3881 O.3 1 <0> -0.3723 23 C20 -0.5177 -16.4977 -0.1520 C.3 1 <0> 0.0647 24 C21 0.5405 -16.1212 0.8870 C.3 1 <0> 0.0644 25 O4 0.4353 -16.9955 2.0124 O.3 1 <0> -0.3721 26 C22 1.3842 -16.7280 3.0469 C.3 1 <0> 0.0645 27 C23 1.1801 -17.7189 4.1947 C.3 1 <0> 0.0647 28 O5 1.4777 -19.0409 3.7414 O.3 1 <0> -0.3719 29 C24 1.3180 -20.0483 4.7422 C.3 1 <0> 0.0646 30 C25 1.6617 -21.4160 4.1486 C.3 1 <0> 0.0646 31 O6 3.0464 -21.4484 3.7972 O.3 1 <0> -0.3719 32 C26 3.4734 -22.6888 3.2306 C.3 1 <0> 0.0646 33 C27 4.9640 -22.6098 2.8948 C.3 1 <0> 0.0645 34 O7 5.7170 -22.4660 4.1008 O.3 1 <0> -0.3722 35 C28 7.1291 -22.3825 3.8979 C.3 1 <0> 0.0645 36 C29 7.8304 -22.2312 5.2492 C.3 1 <0> 0.0644 37 O8 7.6293 -23.4142 6.0253 O.3 1 <0> -0.3724 38 C30 8.2472 -23.3764 7.3132 C.3 1 <0> 0.0643 39 C31 7.9679 -24.6870 8.0515 C.3 1 <0> 0.0639 40 O9 8.5994 -25.7669 7.3608 O.3 1 <0> -0.3726 41 C32 8.3995 -27.0434 7.9711 C.3 1 <0> 0.0606 42 C33 9.1159 -28.1185 7.1513 C.3 1 <0> 0.0777 43 O10 10.5262 -27.8932 7.1994 O.3 1 <0> -0.5675 44 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0534 45 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0533 46 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0533 47 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0603 48 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0602 49 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.0605 50 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0605 51 H8 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0605 52 H9 -0.8854 -2.4246 0.8875 H 1 <0> 0.0604 53 H10 -3.3581 -2.2415 0.9121 H 1 <0> 0.0604 54 H11 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0606 55 H12 -2.3170 -4.4744 -0.8899 H 1 <0> 0.0608 56 H13 -2.3000 -4.4840 0.8900 H 1 <0> 0.0605 57 H14 -4.7728 -4.3010 0.9146 H 1 <0> 0.0613 58 H15 -4.7898 -4.2914 -0.8653 H 1 <0> 0.0616 59 H16 -3.7316 -6.5338 -0.8874 H 1 <0> 0.0627 60 H17 -3.7146 -6.5434 0.8924 H 1 <0> 0.0620 61 H18 -6.1874 -6.3604 0.9170 H 1 <0> 0.0697 62 H19 -6.2044 -6.3508 -0.8628 H 1 <0> 0.0706 63 H20 -5.6650 -8.3559 -2.1214 H 1 <0> 0.1276 64 H21 -5.6328 -10.8171 -2.1392 H 1 <0> 0.1295 65 H22 -5.6112 -10.8403 2.1344 H 1 <0> 0.1261 66 H23 -5.6340 -8.3790 2.1436 H 1 <0> 0.1230 67 H24 -4.6982 -12.6980 1.8129 H 1 <0> 0.0722 68 H25 -6.4780 -12.7210 1.8220 H 1 <0> 0.0774 69 H26 -5.6469 -15.0156 2.0151 H 1 <0> 0.0723 70 H27 -6.4101 -14.8053 0.4209 H 1 <0> 0.0607 71 H28 -4.2771 -16.8343 1.1194 H 1 <0> 0.0592 72 H29 -5.0402 -16.6239 -0.4748 H 1 <0> 0.0654 73 H30 -2.8332 -17.6408 -0.7718 H 1 <0> 0.0651 74 H31 -2.7989 -15.9792 -1.4089 H 1 <0> 0.0579 75 H32 -0.4152 -17.5519 -0.4095 H 1 <0> 0.0579 76 H33 -0.3808 -15.8902 -1.0466 H 1 <0> 0.0643 77 H34 1.5327 -16.2151 0.4455 H 1 <0> 0.0643 78 H35 0.3825 -15.0923 1.2102 H 1 <0> 0.0575 79 H36 2.3938 -16.8345 2.6502 H 1 <0> 0.0577 80 H37 1.2436 -15.7117 3.4149 H 1 <0> 0.0639 81 H38 1.8430 -17.4600 5.0203 H 1 <0> 0.0640 82 H39 0.1447 -17.6751 4.5327 H 1 <0> 0.0573 83 H40 1.9838 -19.8378 5.5792 H 1 <0> 0.0575 84 H41 0.2855 -20.0530 5.0915 H 1 <0> 0.0638 85 H42 1.4551 -22.1935 4.8840 H 1 <0> 0.0639 86 H43 1.0568 -21.5880 3.2583 H 1 <0> 0.0574 87 H44 3.3045 -23.4928 3.9470 H 1 <0> 0.0574 88 H45 2.9061 -22.8873 2.3213 H 1 <0> 0.0640 89 H46 5.2698 -23.5218 2.3822 H 1 <0> 0.0640 90 H47 5.1458 -21.7512 2.2484 H 1 <0> 0.0576 91 H48 7.4798 -23.2898 3.4060 H 1 <0> 0.0576 92 H49 7.3558 -21.5192 3.2722 H 1 <0> 0.0643 93 H50 8.8978 -22.0785 5.0895 H 1 <0> 0.0644 94 H51 7.4161 -21.3739 5.7797 H 1 <0> 0.0578 95 H52 9.3233 -23.2475 7.1963 H 1 <0> 0.0578 96 H53 7.8416 -22.5428 7.8865 H 1 <0> 0.0646 97 H54 8.3626 -24.6241 9.0656 H 1 <0> 0.0640 98 H55 6.8924 -24.8601 8.0903 H 1 <0> 0.0579 99 H56 8.8031 -27.0293 8.9835 H 1 <0> 0.0554 100 H57 7.3330 -27.2653 8.0082 H 1 <0> 0.0636 101 H58 8.8906 -29.1013 7.5653 H 1 <0> 0.0609 102 H59 8.7757 -28.0733 6.1167 H 1 <0> 0.0553 103 H60 11.0448 -28.5388 6.7000 H 1 <0> 0.3798 @BOND 1 1 2 1 2 1 44 1 3 1 45 1 4 1 46 1 5 2 3 1 6 2 47 1 7 2 48 1 8 3 4 1 9 3 49 1 10 3 50 1 11 4 5 1 12 4 51 1 13 4 52 1 14 5 6 1 15 5 53 1 16 5 54 1 17 6 7 1 18 6 55 1 19 6 56 1 20 7 8 1 21 7 57 1 22 7 58 1 23 8 9 1 24 8 59 1 25 8 60 1 26 9 10 1 27 9 61 1 28 9 62 1 29 10 15 ar 30 10 11 ar 31 11 12 ar 32 11 63 1 33 12 13 ar 34 12 64 1 35 13 14 ar 36 13 16 1 37 14 15 ar 38 14 65 1 39 15 66 1 40 16 17 1 41 17 18 1 42 17 67 1 43 17 68 1 44 18 19 1 45 18 69 1 46 18 70 1 47 19 20 1 48 20 21 1 49 20 71 1 50 20 72 1 51 21 22 1 52 21 73 1 53 21 74 1 54 22 23 1 55 23 24 1 56 23 75 1 57 23 76 1 58 24 25 1 59 24 77 1 60 24 78 1 61 25 26 1 62 26 27 1 63 26 79 1 64 26 80 1 65 27 28 1 66 27 81 1 67 27 82 1 68 28 29 1 69 29 30 1 70 29 83 1 71 29 84 1 72 30 31 1 73 30 85 1 74 30 86 1 75 31 32 1 76 32 33 1 77 32 87 1 78 32 88 1 79 33 34 1 80 33 89 1 81 33 90 1 82 34 35 1 83 35 36 1 84 35 91 1 85 35 92 1 86 36 37 1 87 36 93 1 88 36 94 1 89 37 38 1 90 38 39 1 91 38 95 1 92 38 96 1 93 39 40 1 94 39 97 1 95 39 98 1 96 40 41 1 97 41 42 1 98 41 99 1 99 41 100 1 100 42 43 1 101 42 101 1 102 42 102 1 103 43 103 1 @MOLECULE ZINC21985879 47 49 0 0 0 SMALL USER_CHARGES (2R)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxo-butanoic acid @ATOM 1 C1 -1.2190 1.7506 0.0173 C.ar 1 <0> -0.1333 2 C2 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1421 3 C3 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1252 4 C4 1.1563 3.1654 0.0076 C.ar 1 <0> -0.0706 5 C5 -0.0501 3.8402 0.0228 C.ar 1 <0> -0.0641 6 C6 -1.2377 3.1328 0.0299 C.ar 1 <0> -0.1400 7 C7 2.4510 3.9366 -0.0006 C.3 1 <0> -0.0578 8 C8 2.8756 4.2049 -1.4458 C.3 1 <0> -0.1181 9 H1 2.9175 3.2586 -2.0051 H 1 <0> 0.0742 10 C9 4.2499 4.8772 -1.4571 C.3 1 <0> -0.1041 11 C10 4.7227 5.0301 -2.8799 C.2 1 <0> 0.5097 12 O1 4.0287 4.6398 -3.7947 O.2 1 <0> -0.4528 13 N1 5.9166 5.6006 -3.1356 N.am 1 <0> -0.6357 14 C11 6.4921 5.8087 -4.4716 C.3 1 <0> 0.1187 15 C12 7.8493 6.5283 -4.2808 C.3 1 <0> -0.0856 16 H2 8.6541 6.2269 -4.9674 H 1 <0> 0.0884 17 C13 7.6071 8.0240 -4.4861 C.3 1 <0> -0.1204 18 C14 8.8258 8.8133 -4.0086 C.3 1 <0> -0.1171 19 C15 8.9669 8.6247 -2.5002 C.3 1 <0> -0.1181 20 C16 9.1544 7.1614 -2.1558 C.3 1 <0> -0.1111 21 C17 8.2111 6.2157 -2.8290 C.3 1 <0> -0.0941 22 H3 8.8236 5.3037 -2.7736 H 1 <0> 0.0728 23 C18 6.8487 6.1201 -2.1210 C.3 1 <0> 0.1157 24 C19 1.8679 5.1106 -2.1056 C.2 1 <0> 0.4618 25 O2 0.9085 5.5014 -1.4837 O.co2 1 <0> -0.6432 26 O3 2.0361 5.4832 -3.3841 O.co2 1 <0> -0.7335 27 H4 -2.1469 1.1980 0.0188 H 1 <0> 0.1087 28 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1097 29 H6 2.1175 1.2560 -0.0115 H 1 <0> 0.1107 30 H7 -0.0647 4.9201 0.0288 H 1 <0> 0.1541 31 H8 -2.1802 3.6600 0.0414 H 1 <0> 0.1119 32 H9 2.3113 4.8932 0.5242 H 1 <0> 0.0711 33 H10 3.2304 3.3500 0.5077 H 1 <0> 0.0536 34 H11 4.1769 5.8687 -0.9864 H 1 <0> 0.0797 35 H12 4.9659 4.2575 -0.8974 H 1 <0> 0.0738 36 H13 6.6367 4.8358 -4.9641 H 1 <0> 0.0574 37 H14 5.8088 6.4262 -5.0731 H 1 <0> 0.0665 38 H15 7.4382 8.2248 -5.5543 H 1 <0> 0.0643 39 H16 6.7228 8.3347 -3.9103 H 1 <0> 0.0666 40 H17 9.7265 8.4411 -4.5187 H 1 <0> 0.0602 41 H18 8.6866 9.8793 -4.2416 H 1 <0> 0.0613 42 H19 9.8404 9.1882 -2.1404 H 1 <0> 0.0599 43 H20 8.0603 8.9936 -1.9981 H 1 <0> 0.0622 44 H21 10.1682 6.8444 -2.4417 H 1 <0> 0.0589 45 H22 9.0171 7.0189 -1.0737 H 1 <0> 0.0653 46 H23 6.5037 7.1063 -1.7769 H 1 <0> 0.0613 47 H24 6.8860 5.4266 -1.2680 H 1 <0> 0.0683 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 29 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 30 1 12 6 31 1 13 7 8 1 14 7 32 1 15 7 33 1 16 8 9 1 17 8 10 1 18 8 24 1 19 10 11 1 20 10 34 1 21 10 35 1 22 11 12 2 23 11 13 am 24 13 23 1 25 13 14 1 26 14 15 1 27 14 36 1 28 14 37 1 29 15 16 1 30 15 21 1 31 15 17 1 32 17 18 1 33 17 38 1 34 17 39 1 35 18 19 1 36 18 40 1 37 18 41 1 38 19 20 1 39 19 42 1 40 19 43 1 41 20 21 1 42 20 44 1 43 20 45 1 44 21 22 1 45 21 23 1 46 23 46 1 47 23 47 1 48 24 25 2 49 24 26 1 @MOLECULE ZINC04676408 12 12 0 0 0 SMALL USER_CHARGES 5-iodo-2-thioxo-1H-pyrimidin-4-one @ATOM 1 C1 1.1516 2.0542 0.0021 C.2 1 <0> 0.2068 2 C2 2.3339 1.4012 -0.0123 C.2 1 <0> -0.2775 3 C3 2.3385 -0.0151 -0.0204 C.2 1 <0> 0.5469 4 O1 3.3917 -0.6263 -0.0334 O.2 1 <0> -0.4771 5 N1 1.1657 -0.6804 -0.0132 N.am 1 <0> -0.6180 6 H1 1.1573 -1.7803 -0.0198 H 1 <0> 0.4812 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5291 8 S1 -1.4759 -0.8680 0.0115 S.2 1 <0> -0.5311 9 N2 -0.0162 1.3412 0.0094 N.pl3 1 <0> -0.5938 10 H2 -0.9820 1.8677 0.0214 H 1 <0> 0.4888 11 I1 4.1364 2.4688 -0.0239 I 1 <0> 0.0508 12 H3 1.1282 3.1340 0.0078 H 1 <0> 0.1937 @BOND 1 1 9 1 2 1 2 2 3 1 12 1 4 2 3 1 5 2 11 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 7 1 10 7 8 2 11 7 9 1 12 9 10 1 @MOLECULE ZINC04097356 55 58 0 0 0 SMALL USER_CHARGES 17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one @ATOM 1 C1 2.4704 -0.4357 3.0397 C.3 1 <0> -0.1178 2 C2 1.7965 0.0656 1.7884 C.2 1 <0> -0.1219 3 C3 0.7712 -0.6156 1.2805 C.2 1 <0> -0.0990 4 C4 0.0712 -0.1593 0.0312 C.3 1 <0> -0.0579 5 H1 0.5572 -0.5964 -0.8410 H 1 <0> 0.1012 6 C5 0.1313 1.3741 -0.0589 C.3 1 <0> -0.0673 7 H2 -0.3447 1.7999 0.8244 H 1 <0> 0.0767 8 C6 -0.5951 1.8898 -1.2957 C.3 1 <0> -0.1225 9 C7 -2.0473 1.3839 -1.3407 C.3 1 <0> -0.0945 10 C8 -2.0000 -0.1307 -1.3071 C.3 1 <0> -0.0416 11 C9 -1.3940 -0.5497 0.0601 C.3 1 <0> -0.0737 12 H3 -1.9062 -0.0410 0.8767 H 1 <0> 0.0872 13 C10 -1.6856 -2.0542 0.0791 C.3 1 <0> -0.1138 14 C11 -3.1304 -2.1356 -0.4851 C.3 1 <0> -0.1487 15 C12 -3.3405 -0.8570 -1.3341 C.3 1 <0> 0.0982 16 C13 -3.7071 -1.2241 -2.7490 C.2 1 <0> 0.3381 17 O1 -3.4212 -2.3139 -3.1835 O.2 1 <0> -0.4434 18 C14 -4.4306 -0.2311 -3.6217 C.3 1 <0> -0.1982 19 O2 -4.3586 -0.0391 -0.7540 O.3 1 <0> -0.5359 20 C15 -1.1125 -0.6421 -2.4437 C.3 1 <0> -0.1621 21 C16 1.5989 1.8046 -0.0891 C.3 1 <0> -0.0338 22 C17 2.2800 1.2907 1.1550 C.2 1 <0> 0.0362 23 C18 3.3332 1.9551 1.6876 C.2 1 <0> -0.2486 24 C19 3.8179 3.1452 1.1229 C.2 1 <0> 0.3864 25 O3 4.7739 3.7022 1.6242 O.2 1 <0> -0.4687 26 C20 3.1645 3.7401 -0.0976 C.3 1 <0> -0.1635 27 C21 1.6877 3.3319 -0.1235 C.3 1 <0> -0.1071 28 C22 2.2800 1.2168 -1.3266 C.3 1 <0> -0.1467 29 H4 1.9835 -1.3525 3.3722 H 1 <0> 0.0669 30 H5 3.5210 -0.6374 2.8307 H 1 <0> 0.0690 31 H6 2.3940 0.3202 3.8213 H 1 <0> 0.0692 32 H7 0.4355 -1.5143 1.7767 H 1 <0> 0.1215 33 H8 -0.5970 2.9797 -1.2803 H 1 <0> 0.0711 34 H9 -0.0698 1.5472 -2.1872 H 1 <0> 0.0720 35 H10 -2.5284 1.7194 -2.2595 H 1 <0> 0.0663 36 H11 -2.5978 1.7568 -0.4770 H 1 <0> 0.0767 37 H12 -0.9891 -2.5902 -0.5656 H 1 <0> 0.0730 38 H13 -1.6467 -2.4417 1.0971 H 1 <0> 0.0718 39 H14 -3.8504 -2.1641 0.3328 H 1 <0> 0.0789 40 H15 -3.2395 -3.0219 -1.1101 H 1 <0> 0.0847 41 H16 -4.5870 0.6124 -3.1078 H 1 <0> 0.0807 42 H17 -3.8263 -0.0133 -4.5023 H 1 <0> 0.0925 43 H18 -5.3877 -0.6501 -3.9324 H 1 <0> 0.0924 44 H19 -5.2342 -0.4493 -0.7435 H 1 <0> 0.3792 45 H20 -1.0296 -1.7271 -2.3798 H 1 <0> 0.0666 46 H21 -1.5544 -0.3673 -3.4015 H 1 <0> 0.0554 47 H22 -0.1214 -0.1964 -2.3595 H 1 <0> 0.0787 48 H23 3.8129 1.5585 2.5703 H 1 <0> 0.1335 49 H24 3.6228 3.4016 -0.9194 H 1 <0> 0.0926 50 H25 3.2419 4.8266 -0.0596 H 1 <0> 0.0949 51 H26 1.2214 3.7046 -1.0355 H 1 <0> 0.0850 52 H27 1.1784 3.7473 0.7461 H 1 <0> 0.0737 53 H28 1.7777 1.5782 -2.2239 H 1 <0> 0.0714 54 H29 3.3255 1.5244 -1.3466 H 1 <0> 0.0615 55 H30 2.2220 0.1289 -1.2910 H 1 <0> 0.0636 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 22 1 6 2 3 2 7 3 4 1 8 3 32 1 9 4 5 1 10 4 11 1 11 4 6 1 12 6 7 1 13 6 8 1 14 6 21 1 15 8 9 1 16 8 33 1 17 8 34 1 18 9 10 1 19 9 35 1 20 9 36 1 21 10 15 1 22 10 11 1 23 10 20 1 24 11 12 1 25 11 13 1 26 13 14 1 27 13 37 1 28 13 38 1 29 14 15 1 30 14 39 1 31 14 40 1 32 15 16 1 33 15 19 1 34 16 17 2 35 16 18 1 36 18 41 1 37 18 42 1 38 18 43 1 39 19 44 1 40 20 45 1 41 20 46 1 42 20 47 1 43 21 27 1 44 21 22 1 45 21 28 1 46 22 23 2 47 23 24 1 48 23 48 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 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 @MOLECULE ZINC03830968 22 23 0 0 0 SMALL USER_CHARGES [(3R,3aS,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[2,3-d]furan-6-yl] nitrate @ATOM 1 C1 1.4671 1.9315 -0.0016 C.3 1 <0> 0.0248 2 C2 -0.0188 1.5369 0.0105 C.3 1 <0> 0.0770 3 H1 -0.5049 1.9073 0.9131 H 1 <0> 0.0979 4 C3 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0534 5 H2 -0.8402 -0.4333 -0.5406 H 1 <0> 0.1209 6 C4 1.3798 -0.3371 -0.6319 C.3 1 <0> 0.0756 7 H3 1.3011 -0.5796 -1.6916 H 1 <0> 0.1221 8 O1 2.2286 0.7871 -0.3858 O.3 1 <0> -0.3574 9 C5 1.8875 -1.5327 0.2075 C.3 1 <0> 0.0068 10 H4 2.8274 -1.2818 0.6991 H 1 <0> 0.1403 11 C6 0.7747 -1.7614 1.2537 C.3 1 <0> 0.0308 12 O2 0.0964 -0.4900 1.3557 O.3 1 <0> -0.3414 13 O3 2.0477 -2.6913 -0.6135 O.3 1 <0> -0.2084 14 N1 2.9283 -3.6610 -0.0757 N.pl3 1 <0> 0.1231 15 O4 3.4696 -3.4635 0.9974 O.2 1 <0> -0.1235 16 O5 3.1444 -4.6926 -0.6861 O.3 1 <0> -0.0637 17 O6 -0.6785 2.0350 -1.1552 O.3 1 <0> -0.5538 18 H5 1.6280 2.7378 -0.7172 H 1 <0> 0.0883 19 H6 1.7694 2.2575 0.9936 H 1 <0> 0.0887 20 H7 1.2085 -2.0381 2.2146 H 1 <0> 0.1229 21 H8 0.0846 -2.5334 0.9134 H 1 <0> 0.0820 22 H9 -0.7203 3.0000 -1.2013 H 1 <0> 0.3937 @BOND 1 1 8 1 2 1 2 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 17 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 9 1 14 9 10 1 15 9 11 1 16 9 13 1 17 11 12 1 18 11 20 1 19 11 21 1 20 13 14 1 21 14 15 2 22 14 16 1 23 17 22 1 @MOLECULE ZINC03830967 22 23 0 0 0 SMALL USER_CHARGES [(3S,3aS,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[2,3-d]furan-6-yl] nitrate @ATOM 1 C1 -0.8118 1.9593 -1.1930 C.3 1 <0> 0.0204 2 C2 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0797 3 H1 0.9987 1.8195 0.0023 H 1 <0> 0.0911 4 C3 -0.7905 1.9475 1.2363 C.3 1 <0> 0.0505 5 H2 -0.1384 2.1713 2.0807 H 1 <0> 0.1162 6 C4 -1.5342 3.1930 0.6829 C.3 1 <0> 0.0721 7 H3 -1.0193 4.1236 0.9215 H 1 <0> 0.1224 8 O1 -1.6833 2.9915 -0.7250 O.3 1 <0> -0.3562 9 C5 -2.9295 3.1080 1.3447 C.3 1 <0> 0.0085 10 H4 -3.7075 3.0284 0.5855 H 1 <0> 0.1399 11 C6 -2.8688 1.8191 2.1934 C.3 1 <0> 0.0240 12 O2 -1.8383 1.0175 1.5749 O.3 1 <0> -0.3217 13 O3 -3.1605 4.2453 2.1785 O.3 1 <0> -0.2097 14 N1 -4.5289 4.5022 2.4360 N.pl3 1 <0> 0.1235 15 O4 -5.3847 3.7789 1.9585 O.2 1 <0> -0.1227 16 O5 -4.8503 5.4464 3.1351 O.3 1 <0> -0.0642 17 O6 0.0021 -0.0041 0.0020 O.3 1 <0> -0.5358 18 H5 -0.1254 2.3631 -1.9373 H 1 <0> 0.0869 19 H6 -1.3991 1.1536 -1.6335 H 1 <0> 0.0896 20 H7 -3.8256 1.2980 2.1608 H 1 <0> 0.1206 21 H8 -2.5993 2.0551 3.2229 H 1 <0> 0.0792 22 H9 0.4511 -0.3871 -0.7640 H 1 <0> 0.3857 @BOND 1 1 8 1 2 1 2 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 17 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 9 1 14 9 10 1 15 9 11 1 16 9 13 1 17 11 12 1 18 11 20 1 19 11 21 1 20 13 14 1 21 14 15 2 22 14 16 1 23 17 22 1 @MOLECULE ZINC03830966 22 23 0 0 0 SMALL USER_CHARGES [(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[2,3-d]furan-6-yl] nitrate @ATOM 1 C1 -0.1133 -2.1468 1.0409 C.3 1 <0> 0.0160 2 C2 -1.0085 -0.9506 0.5941 C.3 1 <0> 0.0875 3 H1 -1.7331 -1.2656 -0.1568 H 1 <0> 0.0965 4 C3 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0524 5 H2 0.2411 -0.3411 -1.0066 H 1 <0> 0.0888 6 C4 1.2355 -0.3492 0.9226 C.3 1 <0> 0.0331 7 H3 1.0603 -0.0473 1.9552 H 1 <0> 0.1104 8 O1 1.2670 -1.7531 0.7750 O.3 1 <0> -0.3438 9 C5 2.2491 0.5593 0.2415 C.3 1 <0> 0.0268 10 H4 2.5931 0.1311 -0.7000 H 1 <0> 0.1420 11 C6 1.3701 1.8273 -0.0012 C.3 1 <0> 0.0406 12 O2 -0.0168 1.3854 0.0097 O.3 1 <0> -0.3263 13 O3 3.3483 0.8493 1.1073 O.3 1 <0> -0.2035 14 N1 4.5439 1.1859 0.4273 N.pl3 1 <0> 0.1221 15 O4 4.5664 1.2079 -0.7903 O.2 1 <0> -0.1242 16 O5 5.5497 1.4534 1.0599 O.3 1 <0> -0.0610 17 O6 -1.6655 -0.3584 1.7165 O.3 1 <0> -0.5460 18 H5 -0.2489 -2.3380 2.1054 H 1 <0> 0.0870 19 H6 -0.3653 -3.0376 0.4656 H 1 <0> 0.1104 20 H7 1.6128 2.2698 -0.9673 H 1 <0> 0.1033 21 H8 1.5361 2.5538 0.7942 H 1 <0> 0.1012 22 H9 -2.3258 -0.9296 2.1322 H 1 <0> 0.3867 @BOND 1 1 8 1 2 1 2 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 17 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 9 1 14 9 10 1 15 9 11 1 16 9 13 1 17 11 12 1 18 11 20 1 19 11 21 1 20 13 14 1 21 14 15 2 22 14 16 1 23 17 22 1 @MOLECULE ZINC01530706 51 52 0 0 0 SMALL USER_CHARGES 6-dimethylamino-4,4-diphenyl-heptan-3-one @ATOM 1 C1 5.3610 -2.1457 3.1337 C.3 1 <0> -0.1512 2 C2 4.5162 -1.1926 2.2859 C.3 1 <0> -0.1660 3 C3 4.5714 -1.6214 0.8423 C.2 1 <0> 0.3538 4 O1 5.1359 -2.6445 0.5374 O.2 1 <0> -0.4173 5 C4 3.9222 -0.7734 -0.2210 C.3 1 <0> -0.0031 6 C5 4.7053 0.5312 -0.3815 C.3 1 <0> -0.1392 7 C6 6.1910 0.2150 -0.5651 C.3 1 <0> 0.0239 8 H1 6.5330 -0.4137 0.2571 H 1 <0> 0.1337 9 C7 6.3955 -0.5223 -1.8901 C.3 1 <0> -0.2035 10 C8 6.8256 2.1796 0.6999 C.3 1 <0> -0.0504 11 C9 8.3724 1.2133 -0.8927 C.3 1 <0> -0.0487 12 C10 2.5039 -0.4616 0.1817 C.ar 1 <0> -0.0809 13 C11 1.6183 -1.4897 0.4454 C.ar 1 <0> -0.1076 14 C12 0.3173 -1.2037 0.8147 C.ar 1 <0> -0.1065 15 C13 -0.0981 0.1104 0.9204 C.ar 1 <0> -0.1074 16 C14 0.7875 1.1386 0.6572 C.ar 1 <0> -0.1113 17 C15 2.0885 0.8526 0.2878 C.ar 1 <0> -0.1187 18 C16 3.9201 -1.5221 -1.5288 C.ar 1 <0> -0.0922 19 C17 3.9922 -0.8285 -2.7224 C.ar 1 <0> -0.1117 20 C18 3.9955 -1.5156 -3.9219 C.ar 1 <0> -0.1250 21 C19 3.9157 -2.8957 -3.9282 C.ar 1 <0> -0.1047 22 C20 3.8379 -3.5889 -2.7347 C.ar 1 <0> -0.1165 23 C21 3.8403 -2.9021 -1.5351 C.ar 1 <0> -0.0892 24 H2 5.2682 -1.8757 4.1856 H 1 <0> 0.0696 25 H3 5.0113 -3.1679 2.9887 H 1 <0> 0.0683 26 H4 6.4055 -2.0727 2.8307 H 1 <0> 0.0569 27 H5 4.8752 -0.2632 2.3715 H 1 <0> 0.0846 28 H6 3.4831 -1.2165 2.6328 H 1 <0> 0.1086 29 H7 4.3380 1.0704 -1.2546 H 1 <0> 0.1100 30 H8 4.5722 1.1467 0.5082 H 1 <0> 0.1035 31 H9 5.9434 -1.5123 -1.8285 H 1 <0> 0.1233 32 H10 5.9263 0.0419 -2.6960 H 1 <0> 0.0920 33 H11 7.4624 -0.6219 -2.0895 H 1 <0> 0.0797 34 H12 7.0775 1.5071 1.5198 H 1 <0> 0.1230 35 H13 7.5007 3.0352 0.7111 H 1 <0> 0.1271 36 H14 5.7985 2.5256 0.8163 H 1 <0> 0.1224 37 H15 8.4475 0.7473 -1.8752 H 1 <0> 0.1261 38 H16 8.9188 2.1564 -0.8951 H 1 <0> 0.1253 39 H17 8.7988 0.5483 -0.1416 H 1 <0> 0.1230 40 H18 1.9428 -2.5165 0.3625 H 1 <0> 0.1204 41 H19 -0.3746 -2.0070 1.0204 H 1 <0> 0.1296 42 H20 -1.1159 0.3338 1.2043 H 1 <0> 0.1292 43 H21 0.4628 2.1654 0.7395 H 1 <0> 0.1284 44 H22 2.7805 1.6559 0.0822 H 1 <0> 0.1217 45 H23 4.0500 0.2499 -2.7177 H 1 <0> 0.1200 46 H24 4.0567 -0.9740 -4.8543 H 1 <0> 0.1261 47 H25 3.9146 -3.4323 -4.8654 H 1 <0> 0.1269 48 H26 3.7756 -4.6671 -2.7396 H 1 <0> 0.1275 49 H27 3.7795 -3.4437 -0.6027 H 1 <0> 0.1317 50 N1 6.9494 1.4832 -0.5980 N.4 1 <0> -0.3943 51 H28 6.5639 2.0833 -1.3365 H 1 <0> 0.4292 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 2 9 3 5 1 10 5 6 1 11 5 12 1 12 5 18 1 13 6 7 1 14 6 29 1 15 6 30 1 16 7 8 1 17 7 9 1 18 7 50 1 19 9 31 1 20 9 32 1 21 9 33 1 22 10 34 1 23 10 35 1 24 10 36 1 25 10 50 1 26 11 37 1 27 11 38 1 28 11 39 1 29 11 50 1 30 12 17 ar 31 12 13 ar 32 13 14 ar 33 13 40 1 34 14 15 ar 35 14 41 1 36 15 16 ar 37 15 42 1 38 16 17 ar 39 16 43 1 40 17 44 1 41 18 23 ar 42 18 19 ar 43 19 20 ar 44 19 45 1 45 20 21 ar 46 20 46 1 47 21 22 ar 48 21 47 1 49 22 23 ar 50 22 48 1 51 23 49 1 52 50 51 1 @MOLECULE ZINC03830965 22 23 0 0 0 SMALL USER_CHARGES [(3S,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[2,3-d]furan-6-yl] nitrate @ATOM 1 C1 -2.3673 1.3315 0.0705 C.3 1 <0> 0.0243 2 C2 -1.1348 1.6223 -0.8693 C.3 1 <0> 0.0870 3 H1 -1.0192 2.6912 -1.0485 H 1 <0> 0.0935 4 C3 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0431 5 H2 0.0021 -0.0041 0.0020 H 1 <0> 0.1030 6 C4 -0.5269 1.6495 1.3885 C.3 1 <0> 0.0448 7 H3 -0.5260 2.7373 1.3196 H 1 <0> 0.0866 8 O1 -1.8502 1.2270 1.4271 O.3 1 <0> -0.3446 9 C5 0.6045 1.2175 2.2836 C.3 1 <0> 0.0344 10 H4 0.4444 0.2039 2.6511 H 1 <0> 0.1375 11 C6 1.8260 1.2720 1.3158 C.3 1 <0> 0.0375 12 O2 1.2959 1.6097 -0.0017 O.3 1 <0> -0.3354 13 O3 0.7734 2.1305 3.3698 O.3 1 <0> -0.2060 14 N1 1.4970 1.5967 4.4637 N.pl3 1 <0> 0.1225 15 O4 1.9117 0.4523 4.4192 O.2 1 <0> -0.1228 16 O5 1.7046 2.2818 5.4491 O.3 1 <0> -0.0614 17 O6 -1.2203 0.9002 -2.0995 O.3 1 <0> -0.5427 18 H5 -2.8418 0.3944 -0.2208 H 1 <0> 0.1026 19 H6 -3.0856 2.1489 0.0072 H 1 <0> 0.0920 20 H7 2.3200 0.3010 1.2823 H 1 <0> 0.1040 21 H8 2.5286 2.0382 1.6435 H 1 <0> 0.1086 22 H9 -1.9220 1.2091 -2.6888 H 1 <0> 0.3914 @BOND 1 1 8 1 2 1 2 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 17 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 9 1 14 9 10 1 15 9 11 1 16 9 13 1 17 11 12 1 18 11 20 1 19 11 21 1 20 13 14 1 21 14 15 2 22 14 16 1 23 17 22 1 @MOLECULE ZINC03872952 12 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0902 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1541 3 C2 1.4227 1.6154 -0.0028 C.3 1 <0> 0.4728 4 F1 1.4037 3.0142 0.0048 F 1 <0> -0.1583 5 F2 2.0993 1.1520 1.1305 F 1 <0> -0.1564 6 F3 2.0775 1.1642 -1.1539 F 1 <0> -0.1596 7 O1 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.3531 8 C3 -2.0608 1.1196 -1.2368 C.3 1 <0> 0.4087 9 F4 -2.0963 -0.2784 -1.2777 F 1 <0> -0.1972 10 F5 -2.7701 1.5716 -0.1189 F 1 <0> -0.1856 11 Cl1 -0.8566 1.6673 1.4914 Cl 1 <0> -0.1038 12 H2 -2.5154 1.5212 -2.1424 H 1 <0> 0.1881 @BOND 1 1 2 1 2 1 3 1 3 1 7 1 4 1 11 1 5 3 4 1 6 3 5 1 7 3 6 1 8 7 8 1 9 8 9 1 10 8 10 1 11 8 12 1 @MOLECULE ZINC03830387 21 20 0 0 0 SMALL USER_CHARGES 1,3-bis(2-chloroethyl)-1-nitroso-urea @ATOM 1 C1 2.4220 1.1852 -0.0147 C.3 1 <0> 0.1195 2 C2 3.5713 2.1952 -0.0203 C.3 1 <0> -0.0529 3 Cl1 5.1447 1.3150 -0.0400 Cl 1 <0> -0.1485 4 N1 1.1435 1.9004 0.0013 N.am 1 <0> -0.7197 5 C3 -0.0144 1.2107 0.0087 C.2 1 <0> 0.7188 6 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5288 7 N2 -1.1906 1.8686 0.0179 N.am 1 <0> -0.4237 8 C4 -2.4493 1.1190 0.0197 C.3 1 <0> 0.0550 9 C5 -2.8806 0.8501 1.4629 C.3 1 <0> -0.0477 10 Cl2 -4.4297 -0.0725 1.4652 Cl 1 <0> -0.1486 11 N3 -1.2081 3.1585 0.0249 N.2 1 <0> -0.1336 12 O2 -2.2711 3.7531 0.0332 O.2 1 <0> 0.0720 13 H1 2.4967 0.5546 0.8712 H 1 <0> 0.0891 14 H2 2.4797 0.5642 -0.9086 H 1 <0> 0.0892 15 H3 3.4965 2.8258 -0.9062 H 1 <0> 0.1036 16 H4 3.5135 2.8162 0.8737 H 1 <0> 0.1035 17 H5 1.1303 2.8703 0.0067 H 1 <0> 0.4113 18 H6 -3.2193 1.7004 -0.4873 H 1 <0> 0.1244 19 H7 -2.3085 0.1712 -0.4999 H 1 <0> 0.1171 20 H8 -2.1106 0.2687 1.9699 H 1 <0> 0.0982 21 H9 -3.0214 1.7979 1.9825 H 1 <0> 0.1017 @BOND 1 1 2 1 2 1 4 1 3 1 13 1 4 1 14 1 5 2 3 1 6 2 15 1 7 2 16 1 8 4 5 am 9 4 17 1 10 5 6 2 11 5 7 am 12 7 8 1 13 7 11 1 14 8 9 1 15 8 18 1 16 8 19 1 17 9 10 1 18 9 20 1 19 9 21 1 20 11 12 2 @MOLECULE ZINC03830347 32 32 0 0 0 SMALL USER_CHARGES 5-allyl-5-isobutyl-hexahydropyrimidine-2,4,6-trione @ATOM 1 C1 1.3984 1.5962 -0.1722 C.3 1 <0> -0.1713 2 C2 -0.0144 1.0441 0.0283 C.3 1 <0> -0.1083 3 C3 -0.7560 1.0425 -1.3100 C.3 1 <0> -0.1442 4 C4 -0.7684 1.9232 1.0281 C.3 1 <0> -0.1020 5 C5 -0.1375 1.7757 2.4141 C.3 1 <0> -0.1094 6 C6 1.1927 2.5048 2.4073 C.2 1 <0> 0.5530 7 O1 1.2605 3.6866 2.1455 O.2 1 <0> -0.4605 8 N1 2.2982 1.7889 2.7032 N.am 1 <0> -0.6688 9 C7 2.2404 0.4843 2.9941 C.2 1 <0> 0.7179 10 O2 3.2843 -0.0826 3.2490 O.2 1 <0> -0.5232 11 N2 1.1170 -0.2418 3.0246 N.am 1 <0> -0.6679 12 C8 -0.0906 0.2985 2.7566 C.2 1 <0> 0.5460 13 O3 -1.1004 -0.3717 2.7888 O.2 1 <0> -0.4600 14 C9 -1.0513 2.4702 3.4258 C.3 1 <0> -0.0755 15 C10 -0.4595 2.3446 4.8061 C.2 1 <0> -0.1921 16 C11 -0.2407 3.4176 5.5251 C.2 1 <0> -0.1579 17 H1 1.9842 1.4325 0.7323 H 1 <0> 0.0492 18 H2 1.8728 1.0850 -1.0098 H 1 <0> 0.0672 19 H3 1.3446 2.6645 -0.3819 H 1 <0> 0.0676 20 H4 0.0446 0.0257 0.4122 H 1 <0> 0.0684 21 H5 -0.2188 0.4162 -2.0223 H 1 <0> 0.0601 22 H6 -1.7624 0.6491 -1.1672 H 1 <0> 0.0605 23 H7 -0.8149 2.0609 -1.6940 H 1 <0> 0.0607 24 H8 -0.7109 2.9647 0.7117 H 1 <0> 0.0986 25 H9 -1.8126 1.6131 1.0693 H 1 <0> 0.0983 26 H10 3.1602 2.2337 2.7054 H 1 <0> 0.4359 27 H11 1.1720 -1.1845 3.2462 H 1 <0> 0.4360 28 H12 -1.1462 3.5244 3.1658 H 1 <0> 0.1007 29 H13 -2.0352 2.0016 3.4083 H 1 <0> 0.1050 30 H14 -0.2159 1.3700 5.2025 H 1 <0> 0.1077 31 H15 -0.4844 4.3922 5.1287 H 1 <0> 0.1045 32 H16 0.1833 3.3275 6.5143 H 1 <0> 0.1041 @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 12 1 15 5 6 1 16 5 14 1 17 6 7 2 18 6 8 am 19 8 9 am 20 8 26 1 21 9 10 2 22 9 11 am 23 11 12 am 24 11 27 1 25 12 13 2 26 14 15 1 27 14 28 1 28 14 29 1 29 15 16 2 30 15 30 1 31 16 31 1 32 16 32 1 @MOLECULE ZINC08034234 54 57 0 0 0 SMALL USER_CHARGES (4S,4aS,5aS,6R,12aR)-7-chloro-4-dimethylamino-3,6,10,12,12a-pentahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide @ATOM 1 C1 1.1830 5.2611 -1.9633 C.3 1 <0> -0.0575 2 C2 1.8513 3.0180 -2.5833 C.3 1 <0> -0.0610 3 C3 1.3161 3.5281 -0.2776 C.3 1 <0> 0.0780 4 H1 0.8159 4.2565 0.3605 H 1 <0> 0.1892 5 C4 0.8086 2.1290 0.0588 C.3 1 <0> -0.0906 6 H2 1.2322 1.4078 -0.6402 H 1 <0> 0.1308 7 C5 -0.7178 2.0658 -0.0045 C.3 1 <0> -0.1267 8 C6 -1.1432 0.6048 0.1446 C.3 1 <0> -0.0498 9 H3 -0.8410 0.0607 -0.7502 H 1 <0> 0.1038 10 C7 -2.6600 0.5133 0.2824 C.3 1 <0> 0.1540 11 H4 -2.9835 1.1192 1.1288 H 1 <0> 0.0854 12 C8 -3.0726 -0.9174 0.5058 C.ar 1 <0> -0.0312 13 C9 -4.2457 -1.3971 -0.0387 C.ar 1 <0> -0.0351 14 C10 -4.6225 -2.7151 0.1676 C.ar 1 <0> -0.0688 15 C11 -3.8303 -3.5612 0.9185 C.ar 1 <0> -0.1372 16 C12 -2.6474 -3.0951 1.4738 C.ar 1 <0> 0.1698 17 C13 -2.2648 -1.7649 1.2672 C.ar 1 <0> -0.1736 18 C14 -1.0113 -1.2437 1.8508 C.2 1 <0> 0.4250 19 O1 -0.4558 -1.8328 2.7606 O.2 1 <0> -0.3986 20 C15 -0.4844 -0.0281 1.3376 C.2 1 <0> -0.2360 21 C16 0.5914 0.4973 1.9397 C.2 1 <0> 0.1370 22 C17 1.2204 1.7861 1.5201 C.3 1 <0> 0.1205 23 C18 2.7302 1.6944 1.5377 C.2 1 <0> 0.3909 24 O2 3.3069 0.7888 2.1038 O.2 1 <0> -0.4107 25 C19 3.4781 2.7458 0.7702 C.2 1 <0> -0.3614 26 C20 2.8008 3.6116 -0.0540 C.2 1 <0> 0.2525 27 O3 3.4926 4.5718 -0.6852 O.3 1 <0> -0.4583 28 C21 4.9329 2.8845 0.9431 C.2 1 <0> 0.5876 29 O4 5.5170 3.8292 0.4472 O.2 1 <0> -0.5362 30 N1 5.6181 1.9648 1.6511 N.am 1 <0> -0.8165 31 O5 0.7991 2.8299 2.4005 O.3 1 <0> -0.5157 32 O6 1.1341 -0.1714 2.9767 O.3 1 <0> -0.4033 33 O7 -1.8668 -3.9235 2.2126 O.3 1 <0> -0.4743 34 Cl1 -5.2536 -0.3468 -0.9846 Cl 1 <0> -0.0244 35 O8 -3.2749 1.0032 -0.9108 O.3 1 <0> -0.5281 36 H5 2.2171 5.5511 -1.7772 H 1 <0> 0.1454 37 H6 0.9318 5.4597 -3.0052 H 1 <0> 0.1316 38 H7 0.5221 5.8358 -1.3143 H 1 <0> 0.1261 39 H8 1.6579 1.9605 -2.4031 H 1 <0> 0.1235 40 H9 1.6105 3.2601 -3.6184 H 1 <0> 0.1393 41 H10 2.9034 3.2322 -2.3953 H 1 <0> 0.1287 42 H11 -1.0623 2.4529 -0.9634 H 1 <0> 0.0851 43 H12 -1.1440 2.6572 0.8058 H 1 <0> 0.1124 44 H13 -5.5426 -3.0830 -0.2619 H 1 <0> 0.1472 45 H14 -4.1317 -4.5866 1.0734 H 1 <0> 0.1497 46 H15 4.4596 4.5017 -0.4402 H 1 <0> 0.4303 47 H16 5.1523 1.2115 2.0466 H 1 <0> 0.4196 48 H17 6.5770 2.0562 1.7651 H 1 <0> 0.4180 49 H18 1.0374 2.6838 3.3262 H 1 <0> 0.4086 50 H19 1.9235 0.3351 3.3235 H 1 <0> 0.3935 51 H20 -1.2038 -4.4028 1.6971 H 1 <0> 0.3983 52 H21 -3.1277 1.9454 -1.0708 H 1 <0> 0.3668 53 N2 0.9910 3.8214 -1.6894 N.4 1 <0> -0.3901 54 H22 0.0090 3.5769 -1.8632 H 1 <0> 0.4361 @BOND 1 1 36 1 2 1 37 1 3 1 38 1 4 1 53 1 5 2 39 1 6 2 40 1 7 2 41 1 8 2 53 1 9 3 4 1 10 3 26 1 11 3 5 1 12 3 53 1 13 5 6 1 14 5 22 1 15 5 7 1 16 7 8 1 17 7 42 1 18 7 43 1 19 8 9 1 20 8 20 1 21 8 10 1 22 10 11 1 23 10 12 1 24 10 35 1 25 12 17 ar 26 12 13 ar 27 13 14 ar 28 13 34 1 29 14 15 ar 30 14 44 1 31 15 16 ar 32 15 45 1 33 16 17 ar 34 16 33 1 35 17 18 1 36 18 19 2 37 18 20 1 38 20 21 2 39 21 22 1 40 21 32 1 41 22 23 1 42 22 31 1 43 23 24 2 44 23 25 1 45 25 26 2 46 25 28 1 47 26 27 1 48 27 46 1 49 28 29 2 50 28 30 am 51 30 47 1 52 30 48 1 53 31 49 1 54 32 50 1 55 33 51 1 56 35 52 1 57 53 54 1 @MOLECULE ZINC08034263 55 58 0 0 0 SMALL USER_CHARGES (4S,4aR,5S,5aR,12aR)-4-dimethylamino-3,5,10,12,12a-pentahydroxy-6-methylene-1,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide @ATOM 1 C1 5.5947 0.7272 0.3657 C.3 1 <0> -0.0490 2 C2 3.7927 -0.8613 0.6690 C.3 1 <0> -0.0646 3 C3 3.4857 1.4541 1.3072 C.3 1 <0> 0.1010 4 H1 3.8941 2.4557 1.1730 H 1 <0> 0.1872 5 C4 1.9861 1.4783 1.0329 C.3 1 <0> -0.1321 6 H2 1.5925 0.4631 1.0839 H 1 <0> 0.1318 7 C5 1.6746 2.0750 -0.3403 C.3 1 <0> 0.1122 8 H3 1.8989 3.1417 -0.3397 H 1 <0> 0.1553 9 C6 0.1874 1.8583 -0.6102 C.3 1 <0> -0.0107 10 H4 0.0029 0.7891 -0.7142 H 1 <0> 0.1054 11 C7 -0.2292 2.5477 -1.8864 C.2 1 <0> -0.0958 12 C8 0.6673 3.0311 -2.7377 C.2 1 <0> -0.1465 13 C9 -1.6579 2.6600 -2.1764 C.ar 1 <0> -0.0029 14 C10 -2.1459 2.6838 -3.4746 C.ar 1 <0> -0.1264 15 C11 -3.5103 2.7564 -3.6929 C.ar 1 <0> -0.0675 16 C12 -4.3910 2.8066 -2.6277 C.ar 1 <0> -0.1537 17 C13 -3.9228 2.7943 -1.3215 C.ar 1 <0> 0.1724 18 C14 -2.5466 2.7273 -1.0823 C.ar 1 <0> -0.1871 19 C15 -2.0102 2.7290 0.2887 C.2 1 <0> 0.4303 20 O1 -2.7327 3.0258 1.2235 O.2 1 <0> -0.4130 21 C16 -0.6476 2.3839 0.5248 C.2 1 <0> -0.2269 22 C17 -0.1369 2.5538 1.7616 C.2 1 <0> 0.1303 23 C18 1.2998 2.3369 2.1010 C.3 1 <0> 0.1237 24 C19 1.4634 1.6158 3.4202 C.2 1 <0> 0.3846 25 O2 0.5419 1.4961 4.2011 O.2 1 <0> -0.3810 26 C20 2.7969 1.0681 3.7082 C.2 1 <0> -0.3062 27 C21 3.7446 0.9940 2.7161 C.2 1 <0> 0.1825 28 O3 4.9508 0.4901 3.0161 O.3 1 <0> -0.4425 29 C22 3.1179 0.5966 5.0647 C.2 1 <0> 0.5561 30 O4 2.6786 -0.4670 5.4588 O.2 1 <0> -0.4909 31 N1 3.8988 1.3433 5.8705 N.am 1 <0> -0.8408 32 O5 1.9498 3.6074 2.1739 O.3 1 <0> -0.5181 33 O6 -0.9684 2.9631 2.7407 O.3 1 <0> -0.3997 34 O7 -4.7945 2.8471 -0.2832 O.3 1 <0> -0.4827 35 O8 2.4506 1.4158 -1.3430 O.3 1 <0> -0.5330 36 H5 6.0054 0.3975 1.3200 H 1 <0> 0.1353 37 H6 6.0382 0.1443 -0.4416 H 1 <0> 0.1291 38 H7 5.8210 1.7832 0.2181 H 1 <0> 0.1238 39 H8 2.7132 -0.9926 0.5942 H 1 <0> 0.1185 40 H9 4.2892 -1.5212 -0.0424 H 1 <0> 0.1393 41 H10 4.1192 -1.1055 1.6799 H 1 <0> 0.1274 42 H11 1.7208 2.8725 -2.5604 H 1 <0> 0.1261 43 H12 0.3432 3.5831 -3.6076 H 1 <0> 0.1129 44 H13 -1.4640 2.6454 -4.3113 H 1 <0> 0.1360 45 H14 -3.8908 2.7738 -4.7035 H 1 <0> 0.1384 46 H15 -5.4536 2.8557 -2.8143 H 1 <0> 0.1396 47 H16 4.9726 0.2297 3.9814 H 1 <0> 0.4264 48 H17 4.1898 2.2232 5.5843 H 1 <0> 0.4082 49 H18 4.1697 1.0008 6.7366 H 1 <0> 0.4193 50 H19 1.5692 4.2069 2.8303 H 1 <0> 0.4092 51 H20 -0.4592 3.0462 3.5973 H 1 <0> 0.3932 52 H21 -5.0029 3.7446 0.0102 H 1 <0> 0.4016 53 H22 2.3578 0.4533 -1.3425 H 1 <0> 0.3838 54 N2 4.1287 0.5399 0.3400 N.4 1 <0> -0.3968 55 H23 3.7817 0.7536 -0.6024 H 1 <0> 0.4269 @BOND 1 1 36 1 2 1 37 1 3 1 38 1 4 1 54 1 5 2 39 1 6 2 40 1 7 2 41 1 8 2 54 1 9 3 4 1 10 3 27 1 11 3 5 1 12 3 54 1 13 5 6 1 14 5 23 1 15 5 7 1 16 7 8 1 17 7 9 1 18 7 35 1 19 9 10 1 20 9 21 1 21 9 11 1 22 11 12 2 23 11 13 1 24 12 42 1 25 12 43 1 26 13 18 ar 27 13 14 ar 28 14 15 ar 29 14 44 1 30 15 16 ar 31 15 45 1 32 16 17 ar 33 16 46 1 34 17 18 ar 35 17 34 1 36 18 19 1 37 19 20 2 38 19 21 1 39 21 22 2 40 22 23 1 41 22 33 1 42 23 24 1 43 23 32 1 44 24 25 2 45 24 26 1 46 26 27 2 47 26 29 1 48 27 28 1 49 28 47 1 50 29 30 2 51 29 31 am 52 31 48 1 53 31 49 1 54 32 50 1 55 33 51 1 56 34 52 1 57 35 53 1 58 54 55 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 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 ZINC12470632 36 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0280 1.4704 0.0213 C.3 1 <0> -0.0124 2 N1 -0.0006 0.0057 0.0343 N.2 1 <0> -0.5242 3 C2 -1.1207 -0.6694 0.0272 C.2 1 <0> 0.3149 4 C3 -0.9705 -2.1540 0.0477 C.3 1 <0> 0.1377 5 N2 -2.0150 -2.7579 0.8731 N.pl3 1 <0> -0.3844 6 C4 -3.3139 -2.6777 0.5508 C.2 1 <0> 0.4609 7 C5 -4.0123 -1.6223 -0.0230 C.ar 1 <0> -0.1910 8 C6 -5.3467 -1.8579 -0.4367 C.ar 1 <0> 0.0169 9 C7 -6.1122 -0.8393 -0.9072 C.ar 1 <0> -0.0860 10 C8 -5.6035 0.4517 -1.0165 C.ar 1 <0> 0.0367 11 C9 -4.3160 0.7310 -0.6866 C.ar 1 <0> -0.1852 12 C10 -3.4585 -0.2864 -0.2064 C.ar 1 <0> 0.2957 13 N3 -2.1893 0.0414 0.0087 N.pl3 1 <0> -0.6102 14 Cl1 -7.7526 -1.1530 -1.3809 Cl 1 <0> -0.0213 15 C11 -4.1128 -3.8770 0.8462 C.ar 1 <0> -0.1616 16 C12 -3.8716 -5.0707 0.1561 C.ar 1 <0> -0.0629 17 C13 -4.6245 -6.1901 0.4393 C.ar 1 <0> -0.1135 18 C14 -5.6172 -6.1359 1.4027 C.ar 1 <0> -0.0666 19 C15 -5.8622 -4.9592 2.0898 C.ar 1 <0> -0.1146 20 C16 -5.1146 -3.8323 1.8228 C.ar 1 <0> -0.0649 21 O1 -1.6428 -3.4503 2.0508 O.3 1 <0> -0.2717 22 H1 0.9926 1.8530 0.0298 H 1 <0> 0.1109 23 H2 -0.5382 1.8162 -0.8777 H 1 <0> 0.0728 24 H3 -0.5589 1.8317 0.9021 H 1 <0> 0.0699 25 H4 -1.0468 -2.5385 -0.9694 H 1 <0> 0.1442 26 H5 0.0066 -2.4122 0.4561 H 1 <0> 0.1671 27 H6 -5.7581 -2.8547 -0.3779 H 1 <0> 0.1676 28 H7 -6.2443 1.2458 -1.3704 H 1 <0> 0.1670 29 H8 -3.9432 1.7391 -0.7922 H 1 <0> 0.1645 30 H9 -3.0980 -5.1145 -0.5962 H 1 <0> 0.1321 31 H10 -4.4397 -7.1120 -0.0922 H 1 <0> 0.1433 32 H11 -6.2040 -7.0163 1.6193 H 1 <0> 0.1413 33 H12 -6.6385 -4.9252 2.8399 H 1 <0> 0.1432 34 H13 -5.3041 -2.9162 2.3626 H 1 <0> 0.1363 35 H14 -0.6898 -3.4645 2.2142 H 1 <0> 0.4222 36 H15 -2.0430 0.9854 0.1769 H 1 <0> 0.4252 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 2 6 3 13 1 7 3 4 1 8 4 5 1 9 4 25 1 10 4 26 1 11 5 6 1 12 5 21 1 13 6 7 2 14 6 15 1 15 7 12 ar 16 7 8 ar 17 8 9 ar 18 8 27 1 19 9 10 ar 20 9 14 1 21 10 11 ar 22 10 28 1 23 11 12 ar 24 11 29 1 25 12 13 2 26 13 36 1 27 15 20 ar 28 15 16 ar 29 16 17 ar 30 16 30 1 31 17 18 ar 32 17 31 1 33 18 19 ar 34 18 32 1 35 19 20 ar 36 19 33 1 37 20 34 1 38 21 35 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 ZINC04097383 101 106 0 0 0 SMALL USER_CHARGES [17-acetoxy-10,13-dimethyl-2,16-bis(1-methyl-3,4,5,6-tetrahydro-2H-pyridin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate @ATOM 1 C1 -0.6421 4.0238 6.7037 C.3 1 <0> -0.1502 2 C2 0.1833 3.7961 5.4636 C.2 1 <0> 0.4641 3 O1 1.2940 3.3290 5.5545 O.2 1 <0> -0.4978 4 O2 -0.3153 4.1121 4.2581 O.3 1 <0> -0.3397 5 C3 0.5355 3.8658 3.1076 C.3 1 <0> 0.0850 6 H1 1.5807 3.9656 3.4003 H 1 <0> 0.1017 7 C4 0.2858 2.4506 2.5819 C.3 1 <0> -0.2718 8 C5 -1.1814 2.3107 2.1723 C.3 1 <0> -0.0759 9 H2 -1.8187 2.4957 3.0370 H 1 <0> 0.0950 10 C6 -1.4312 0.8950 1.6492 C.3 1 <0> -0.1227 11 C7 -2.8987 0.7532 1.2399 C.3 1 <0> -0.1194 12 C8 -3.2206 1.7649 0.1393 C.3 1 <0> -0.0736 13 H3 -2.5991 1.5686 -0.7344 H 1 <0> 0.0888 14 C9 -2.9733 3.1852 0.6704 C.3 1 <0> -0.0701 15 H4 -3.5970 3.3457 1.5497 H 1 <0> 0.0870 16 C10 -1.5054 3.3260 1.0743 C.3 1 <0> -0.0562 17 C11 -1.2532 4.7413 1.5986 C.3 1 <0> -0.1320 18 C12 0.2142 4.8807 2.0087 C.3 1 <0> 0.0339 19 H5 0.3928 5.8891 2.3820 H 1 <0> 0.1419 20 N1 1.0740 4.6303 0.8443 N.4 1 <0> -0.2434 21 C13 0.4722 5.2413 -0.3469 C.3 1 <0> -0.0515 22 C14 1.4031 5.0534 -1.5468 C.3 1 <0> -0.1472 23 C15 1.6160 3.5567 -1.7912 C.3 1 <0> -0.1440 24 C16 2.1746 2.9159 -0.5174 C.3 1 <0> -0.1467 25 C17 1.2151 3.1830 0.6443 C.3 1 <0> -0.3031 26 C18 2.3979 5.2221 1.0787 C.3 1 <0> -0.0616 27 C19 -0.6139 3.0654 -0.1415 C.3 1 <0> -0.2925 28 C20 -3.3334 4.2415 -0.3686 C.3 1 <0> -0.1260 29 C21 -4.7807 4.0728 -0.8605 C.3 1 <0> -0.1045 30 C22 -4.9073 2.6691 -1.4193 C.3 1 <0> -0.0655 31 C23 -4.6860 1.6788 -0.2442 C.3 1 <0> -0.0801 32 H6 -5.3160 1.9331 0.6082 H 1 <0> 0.0984 33 C24 -5.1393 0.3537 -0.8656 C.3 1 <0> -0.1341 34 C25 -6.4138 0.7586 -1.6557 C.3 1 <0> 0.0162 35 H7 -7.3023 0.5768 -1.0511 H 1 <0> 0.1464 36 C26 -6.2773 2.2716 -1.9588 C.3 1 <0> 0.0745 37 H8 -7.0611 2.8312 -1.4484 H 1 <0> 0.1313 38 O3 -6.3415 2.5057 -3.3904 O.3 1 <0> -0.3570 39 C27 -7.4060 3.1818 -3.8501 C.2 1 <0> 0.4494 40 O4 -8.2101 3.6424 -3.0748 O.2 1 <0> -0.4767 41 C28 -7.5982 3.3665 -5.3334 C.3 1 <0> -0.1625 42 N2 -6.4930 -0.0029 -2.9095 N.4 1 <0> -0.2463 43 C29 -5.2979 0.2642 -3.7187 C.3 1 <0> -0.0407 44 C30 -5.3364 -0.5883 -4.9889 C.3 1 <0> -0.1459 45 C31 -6.5899 -0.2366 -5.7953 C.3 1 <0> -0.1372 46 C32 -7.8262 -0.4482 -4.9167 C.3 1 <0> -0.1459 47 C33 -7.6954 0.3991 -3.6492 C.3 1 <0> -0.0347 48 C34 -6.5641 -1.4382 -2.6052 C.3 1 <0> -0.0608 49 C35 -3.8424 2.4426 -2.4943 C.3 1 <0> -0.1754 50 H9 -1.5626 3.4435 6.6391 H 1 <0> 0.1053 51 H10 -0.0753 3.7096 7.5802 H 1 <0> 0.1112 52 H11 -0.8855 5.0828 6.7888 H 1 <0> 0.1067 53 H12 0.5153 1.7267 3.3639 H 1 <0> 0.0934 54 H13 0.9236 2.2662 1.7175 H 1 <0> 0.1904 55 H14 -0.7934 0.7093 0.7850 H 1 <0> 0.0640 56 H15 -1.2011 0.1726 2.4323 H 1 <0> 0.0793 57 H16 -3.0765 -0.2562 0.8689 H 1 <0> 0.0711 58 H17 -3.5366 0.9406 2.1036 H 1 <0> 0.0728 59 H18 -1.4801 5.4645 0.8153 H 1 <0> 0.0974 60 H19 -1.8926 4.9283 2.4614 H 1 <0> 0.1215 61 H20 -0.4866 4.7658 -0.5536 H 1 <0> 0.1607 62 H21 0.3183 6.3058 -0.1703 H 1 <0> 0.1280 63 H22 2.3622 5.5287 -1.3413 H 1 <0> 0.0910 64 H23 0.9543 5.5063 -2.4309 H 1 <0> 0.1129 65 H24 2.3230 3.4179 -2.6092 H 1 <0> 0.0958 66 H25 0.6647 3.0902 -2.0470 H 1 <0> 0.0830 67 H26 3.1497 3.3469 -0.2905 H 1 <0> 0.0871 68 H27 2.2766 1.8408 -0.6654 H 1 <0> 0.1088 69 H28 1.6096 2.7279 1.5528 H 1 <0> 0.1919 70 H29 0.2405 2.7515 0.4160 H 1 <0> 0.3028 71 H30 2.8453 4.7720 1.9649 H 1 <0> 0.1197 72 H31 3.0368 5.0368 0.2152 H 1 <0> 0.1317 73 H32 2.2940 6.2965 1.2299 H 1 <0> 0.1232 74 H33 -0.3079 2.0193 -0.1500 H 1 <0> 0.1244 75 H34 0.2693 3.7019 -0.0875 H 1 <0> 0.1517 76 H35 -1.1680 3.2893 -1.0530 H 1 <0> 0.0918 77 H36 -2.6555 4.1526 -1.2175 H 1 <0> 0.0716 78 H37 -3.2207 5.2305 0.0756 H 1 <0> 0.0754 79 H38 -4.9946 4.8031 -1.6409 H 1 <0> 0.0748 80 H39 -5.4736 4.2048 -0.0296 H 1 <0> 0.0763 81 H40 -4.3764 -0.0377 -1.5386 H 1 <0> 0.0963 82 H41 -5.3809 -0.3733 -0.0903 H 1 <0> 0.1062 83 H42 -6.7791 2.8860 -5.8685 H 1 <0> 0.0968 84 H43 -8.5436 2.9163 -5.6361 H 1 <0> 0.1178 85 H44 -7.6109 4.4308 -5.5684 H 1 <0> 0.1222 86 H45 -5.2720 1.3194 -3.9905 H 1 <0> 0.1678 87 H46 -4.4065 0.0164 -3.1423 H 1 <0> 0.1284 88 H47 -5.3620 -1.6438 -4.7182 H 1 <0> 0.0867 89 H48 -4.4491 -0.3873 -5.5892 H 1 <0> 0.1102 90 H49 -6.6516 -0.8807 -6.6725 H 1 <0> 0.0971 91 H50 -6.5403 0.8058 -6.1099 H 1 <0> 0.0812 92 H51 -7.9035 -1.5008 -4.6444 H 1 <0> 0.0912 93 H52 -8.7185 -0.1470 -5.4654 H 1 <0> 0.1120 94 H53 -8.5741 0.2510 -3.0214 H 1 <0> 0.1237 95 H54 -7.6182 1.4513 -3.9230 H 1 <0> 0.1333 96 H55 -7.3986 -1.6255 -1.9294 H 1 <0> 0.1215 97 H56 -6.7115 -1.9985 -3.5285 H 1 <0> 0.1308 98 H57 -5.6349 -1.7558 -2.1319 H 1 <0> 0.1213 99 H58 -3.9630 1.4469 -2.9211 H 1 <0> 0.0699 100 H59 -3.9538 3.1904 -3.2794 H 1 <0> 0.0729 101 H60 -2.8516 2.5290 -2.0481 H 1 <0> 0.0758 @BOND 1 1 2 1 2 1 50 1 3 1 51 1 4 1 52 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 18 1 10 5 7 1 11 7 8 1 12 7 53 1 13 7 54 1 14 8 9 1 15 8 16 1 16 8 10 1 17 10 11 1 18 10 55 1 19 10 56 1 20 11 12 1 21 11 57 1 22 11 58 1 23 12 13 1 24 12 31 1 25 12 14 1 26 14 15 1 27 14 16 1 28 14 28 1 29 16 17 1 30 16 27 1 31 17 18 1 32 17 59 1 33 17 60 1 34 18 19 1 35 18 20 1 36 20 25 1 37 20 21 1 38 20 26 1 39 21 22 1 40 21 61 1 41 21 62 1 42 22 23 1 43 22 63 1 44 22 64 1 45 23 24 1 46 23 65 1 47 23 66 1 48 24 25 1 49 24 67 1 50 24 68 1 51 25 69 1 52 25 70 1 53 26 71 1 54 26 72 1 55 26 73 1 56 27 74 1 57 27 75 1 58 27 76 1 59 28 29 1 60 28 77 1 61 28 78 1 62 29 30 1 63 29 79 1 64 29 80 1 65 30 36 1 66 30 31 1 67 30 49 1 68 31 32 1 69 31 33 1 70 33 34 1 71 33 81 1 72 33 82 1 73 34 35 1 74 34 36 1 75 34 42 1 76 36 37 1 77 36 38 1 78 38 39 1 79 39 40 2 80 39 41 1 81 41 83 1 82 41 84 1 83 41 85 1 84 42 47 1 85 42 43 1 86 42 48 1 87 43 44 1 88 43 86 1 89 43 87 1 90 44 45 1 91 44 88 1 92 44 89 1 93 45 46 1 94 45 90 1 95 45 91 1 96 46 47 1 97 46 92 1 98 46 93 1 99 47 94 1 100 47 95 1 101 48 96 1 102 48 97 1 103 48 98 1 104 49 99 1 105 49 100 1 106 49 101 1 @MOLECULE ZINC01530771 22 22 0 0 0 SMALL USER_CHARGES 5-ethyl-3,5-dimethyl-oxazolidine-2,4-dione @ATOM 1 C1 2.6555 4.0880 -1.2856 C.3 1 <0> -0.1535 2 C2 1.1260 4.0898 -1.2449 C.3 1 <0> -0.1151 3 C3 0.6485 3.3630 0.0139 C.3 1 <0> 0.0667 4 C4 -0.8635 3.2596 0.0278 C.2 1 <0> 0.5095 5 O1 -1.6606 4.1729 0.0403 O.2 1 <0> -0.4425 6 N1 -1.1367 1.9395 0.0176 N.am 1 <0> -0.5879 7 C5 -0.0144 1.2104 0.0087 C.2 1 <0> 0.6475 8 O2 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4721 9 O3 1.0915 1.9723 0.0022 O.3 1 <0> -0.2957 10 C6 -2.4887 1.3753 0.0196 C.3 1 <0> 0.0837 11 C7 1.1501 4.0763 1.2711 C.3 1 <0> -0.1481 12 H1 3.0430 4.5970 -0.4030 H 1 <0> 0.0651 13 H2 3.0173 3.0600 -1.3003 H 1 <0> 0.0664 14 H3 2.9957 4.6059 -2.1824 H 1 <0> 0.0680 15 H4 0.7385 3.5809 -2.1274 H 1 <0> 0.0775 16 H5 0.7642 5.1179 -1.2301 H 1 <0> 0.1000 17 H6 -2.4283 0.2869 0.0133 H 1 <0> 0.1015 18 H7 -3.0185 1.7045 0.9135 H 1 <0> 0.0837 19 H8 -3.0253 1.7145 -0.8664 H 1 <0> 0.0838 20 H9 2.2399 4.0631 1.2860 H 1 <0> 0.0939 21 H10 0.7992 5.1083 1.2677 H 1 <0> 0.0959 22 H11 0.7684 3.5657 2.1553 H 1 <0> 0.0718 @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 9 1 9 3 4 1 10 3 11 1 11 4 5 2 12 4 6 am 13 6 7 am 14 6 10 1 15 7 8 2 16 7 9 1 17 10 17 1 18 10 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE ZINC01530797 31 32 0 0 0 SMALL USER_CHARGES 3-ethyl-3-phenyl-piperidine-2,6-dione @ATOM 1 C1 -1.2228 4.9980 -1.4621 C.3 1 <0> -0.1529 2 C2 -1.1811 3.4697 -1.4036 C.3 1 <0> -0.1106 3 C3 -1.3115 3.0112 0.0503 C.3 1 <0> -0.0330 4 C4 -0.2087 3.6608 0.8929 C.3 1 <0> -0.1240 5 C5 1.1484 3.1468 0.4005 C.3 1 <0> -0.1450 6 C6 1.1555 1.6419 0.4528 C.2 1 <0> 0.5234 7 O1 2.2033 1.0582 0.6287 O.2 1 <0> -0.4999 8 N1 0.0248 0.9346 0.3089 N.am 1 <0> -0.6746 9 C7 -1.1699 1.5135 0.1166 C.2 1 <0> 0.5317 10 O2 -2.1555 0.8175 -0.0015 O.2 1 <0> -0.4847 11 C8 -2.6601 3.4163 0.5871 C.ar 1 <0> -0.0759 12 C9 -2.7474 4.1432 1.7596 C.ar 1 <0> -0.1143 13 C10 -3.9842 4.5186 2.2497 C.ar 1 <0> -0.1218 14 C11 -5.1343 4.1588 1.5723 C.ar 1 <0> -0.1134 15 C12 -5.0472 3.4279 0.4023 C.ar 1 <0> -0.1208 16 C13 -3.8102 3.0562 -0.0901 C.ar 1 <0> -0.0839 17 H1 -0.3418 5.4047 -0.9655 H 1 <0> 0.0618 18 H2 -1.2350 5.3215 -2.5029 H 1 <0> 0.0631 19 H3 -2.1211 5.3565 -0.9596 H 1 <0> 0.0643 20 H4 -0.2346 3.1161 -1.8126 H 1 <0> 0.0718 21 H5 -2.0050 3.0611 -1.9887 H 1 <0> 0.0785 22 H6 -0.3431 3.3931 1.9410 H 1 <0> 0.0842 23 H7 -0.2512 4.7445 0.7837 H 1 <0> 0.1057 24 H8 1.9398 3.5372 1.0404 H 1 <0> 0.1190 25 H9 1.3123 3.4764 -0.6254 H 1 <0> 0.1157 26 H10 0.0736 -0.0336 0.3413 H 1 <0> 0.4137 27 H11 -1.8491 4.4207 2.2911 H 1 <0> 0.1271 28 H12 -4.0522 5.0900 3.1636 H 1 <0> 0.1240 29 H13 -6.1008 4.4492 1.9570 H 1 <0> 0.1227 30 H14 -5.9457 3.1468 -0.1270 H 1 <0> 0.1238 31 H15 -3.7422 2.4848 -1.0040 H 1 <0> 0.1243 @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 9 1 9 3 4 1 10 3 11 1 11 4 5 1 12 4 22 1 13 4 23 1 14 5 6 1 15 5 24 1 16 5 25 1 17 6 7 2 18 6 8 am 19 8 9 am 20 8 26 1 21 9 10 2 22 11 16 ar 23 11 12 ar 24 12 13 ar 25 12 27 1 26 13 14 ar 27 13 28 1 28 14 15 ar 29 14 29 1 30 15 16 ar 31 15 30 1 32 16 31 1 @MOLECULE ZINC01850376 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1156 1.7019 0.3433 C.3 1 <0> -0.1208 2 C2 -0.1206 0.1727 0.2954 C.3 1 <0> -0.0636 3 C3 -0.9120 -0.5654 1.3770 C.3 1 <0> -0.0955 4 H1 -1.4291 0.0385 2.1226 H 1 <0> 0.1369 5 C4 0.6176 -0.5714 1.4099 C.3 1 <0> -0.1530 6 H2 1.1068 0.0285 2.1773 H 1 <0> 0.1441 7 C5 1.3164 -1.8557 1.0449 C.2 1 <0> 0.4920 8 O1 1.2800 -2.2611 -0.0928 O.2 1 <0> -0.4946 9 O2 1.9794 -2.5494 1.9835 O.3 1 <0> -0.3408 10 C6 2.6185 -3.7577 1.5670 C.3 1 <0> 0.1082 11 C7 3.3069 -4.3944 2.7467 C.ar 1 <0> -0.0825 12 C8 4.6183 -4.0678 3.0401 C.ar 1 <0> -0.0949 13 C9 5.2527 -4.6497 4.1219 C.ar 1 <0> -0.1029 14 C10 4.5777 -5.5597 4.9126 C.ar 1 <0> -0.1094 15 C11 3.2621 -5.8890 4.6204 C.ar 1 <0> 0.0862 16 C12 2.6258 -5.2991 3.5373 C.ar 1 <0> -0.1136 17 O3 2.5960 -6.7838 5.3965 O.3 1 <0> -0.2560 18 C13 2.2598 -7.9798 4.8460 C.ar 1 <0> 0.1183 19 C14 2.7097 -8.3113 3.5759 C.ar 1 <0> -0.1953 20 C15 2.3665 -9.5278 3.0186 C.ar 1 <0> -0.0821 21 C16 1.5750 -10.4145 3.7250 C.ar 1 <0> -0.1510 22 C17 1.1250 -10.0865 4.9906 C.ar 1 <0> -0.0821 23 C18 1.4708 -8.8741 5.5552 C.ar 1 <0> -0.1443 24 C19 -1.6050 -1.8440 0.9817 C.2 1 <0> -0.0941 25 C20 -2.9089 -1.9476 1.0994 C.2 1 <0> -0.0323 26 Cl1 -3.8342 -0.6118 1.7101 Cl 1 <0> -0.0320 27 Cl2 -3.7071 -3.4204 0.6441 Cl 1 <0> -0.0316 28 C21 -0.0924 -0.4438 -1.1046 C.3 1 <0> -0.1147 29 H3 0.9118 2.0634 0.2995 H 1 <0> 0.0700 30 H4 -0.6752 2.0938 -0.5061 H 1 <0> 0.0730 31 H5 -0.5799 2.0379 1.2705 H 1 <0> 0.0650 32 H6 1.8721 -4.4445 1.1677 H 1 <0> 0.0793 33 H7 3.3544 -3.5321 0.7952 H 1 <0> 0.0832 34 H8 5.1479 -3.3572 2.4229 H 1 <0> 0.1319 35 H9 6.2769 -4.3929 4.3490 H 1 <0> 0.1377 36 H10 5.0739 -6.0145 5.7572 H 1 <0> 0.1366 37 H11 1.6004 -5.5507 3.3101 H 1 <0> 0.1319 38 H12 3.3273 -7.6187 3.0234 H 1 <0> 0.1280 39 H13 2.7164 -9.7863 2.0301 H 1 <0> 0.1266 40 H14 1.3075 -11.3650 3.2874 H 1 <0> 0.1262 41 H15 0.5067 -10.7808 5.5402 H 1 <0> 0.1324 42 H16 1.1231 -8.6203 6.5457 H 1 <0> 0.1332 43 H17 -1.0293 -2.6750 0.6018 H 1 <0> 0.1457 44 H18 0.9397 -0.5218 -1.4466 H 1 <0> 0.0728 45 H19 -0.5408 -1.4368 -1.0735 H 1 <0> 0.0678 46 H20 -0.6558 0.1880 -1.7913 H 1 <0> 0.0600 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 5 1 6 2 3 1 7 2 28 1 8 3 4 1 9 3 5 1 10 3 24 1 11 5 6 1 12 5 7 1 13 7 8 2 14 7 9 1 15 9 10 1 16 10 11 1 17 10 32 1 18 10 33 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 34 1 23 13 14 ar 24 13 35 1 25 14 15 ar 26 14 36 1 27 15 16 ar 28 15 17 1 29 16 37 1 30 17 18 1 31 18 23 ar 32 18 19 ar 33 19 20 ar 34 19 38 1 35 20 21 ar 36 20 39 1 37 21 22 ar 38 21 40 1 39 22 23 ar 40 22 41 1 41 23 42 1 42 24 25 2 43 24 43 1 44 25 26 1 45 25 27 1 46 28 44 1 47 28 45 1 48 28 46 1 @MOLECULE ZINC01850377 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0049 1.1768 -0.1786 C.3 1 <0> -0.1147 2 C2 0.0197 -0.3513 -0.1052 C.3 1 <0> -0.0637 3 C3 -0.8096 -1.0192 0.9935 C.3 1 <0> -0.0954 4 H1 -1.2796 -1.9742 0.7590 H 1 <0> 0.1369 5 C4 0.7165 -0.9896 1.0980 C.3 1 <0> -0.1531 6 H2 1.2505 -1.9253 0.9323 H 1 <0> 0.1440 7 C5 1.3262 -0.0652 2.1202 C.2 1 <0> 0.4921 8 O1 1.2537 1.1317 1.9717 O.2 1 <0> -0.4946 9 O2 1.9498 -0.5715 3.1956 O.3 1 <0> -0.3407 10 C6 2.5045 0.3629 4.1236 C.3 1 <0> 0.1082 11 C7 3.1593 -0.3835 5.2573 C.ar 1 <0> -0.0825 12 C8 2.4242 -0.7182 6.3799 C.ar 1 <0> -0.0946 13 C9 3.0218 -1.4032 7.4215 C.ar 1 <0> -0.1028 14 C10 4.3556 -1.7549 7.3435 C.ar 1 <0> -0.1092 15 C11 5.0953 -1.4204 6.2184 C.ar 1 <0> 0.0858 16 C12 4.4915 -0.7376 5.1718 C.ar 1 <0> -0.1138 17 O3 6.4073 -1.7650 6.1392 O.3 1 <0> -0.2559 18 C13 7.3308 -0.7684 6.1566 C.ar 1 <0> 0.1181 19 C14 6.9353 0.5418 6.3853 C.ar 1 <0> -0.1952 20 C15 7.8762 1.5530 6.4024 C.ar 1 <0> -0.0821 21 C16 9.2110 1.2607 6.1914 C.ar 1 <0> -0.1510 22 C17 9.6078 -0.0440 5.9628 C.ar 1 <0> -0.0823 23 C18 8.6718 -1.0599 5.9513 C.ar 1 <0> -0.1443 24 C19 -1.5885 -0.1216 1.9202 C.2 1 <0> -0.0936 25 C20 -2.8954 -0.2287 1.9933 C.2 1 <0> -0.0325 26 Cl1 -3.7257 -1.4042 1.0225 Cl 1 <0> -0.0320 27 Cl2 -3.7926 0.8052 3.0609 Cl 1 <0> -0.0318 28 C21 0.1262 -1.0748 -1.4491 C.3 1 <0> -0.1209 29 H3 1.0168 1.5558 -0.2030 H 1 <0> 0.0728 30 H4 -0.5298 1.4888 -1.0815 H 1 <0> 0.0600 31 H5 -0.5191 1.5743 0.6964 H 1 <0> 0.0678 32 H6 3.2472 0.9799 3.6179 H 1 <0> 0.0805 33 H7 1.7113 0.9985 4.5173 H 1 <0> 0.0821 34 H8 1.3816 -0.4436 6.4431 H 1 <0> 0.1317 35 H9 2.4455 -1.6634 8.2970 H 1 <0> 0.1376 36 H10 4.8221 -2.2895 8.1577 H 1 <0> 0.1366 37 H11 5.0640 -0.4797 4.2931 H 1 <0> 0.1321 38 H12 5.8927 0.7707 6.5495 H 1 <0> 0.1280 39 H13 7.5688 2.5730 6.5804 H 1 <0> 0.1266 40 H14 9.9450 2.0528 6.2048 H 1 <0> 0.1263 41 H15 10.6510 -0.2697 5.7979 H 1 <0> 0.1324 42 H16 8.9828 -2.0794 5.7774 H 1 <0> 0.1332 43 H17 -1.0720 0.6097 2.5242 H 1 <0> 0.1460 44 H18 1.1747 -1.1572 -1.7353 H 1 <0> 0.0700 45 H19 -0.3055 -2.0717 -1.3602 H 1 <0> 0.0650 46 H20 -0.4147 -0.5111 -2.2091 H 1 <0> 0.0730 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 5 1 6 2 3 1 7 2 28 1 8 3 4 1 9 3 5 1 10 3 24 1 11 5 6 1 12 5 7 1 13 7 8 2 14 7 9 1 15 9 10 1 16 10 11 1 17 10 32 1 18 10 33 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 34 1 23 13 14 ar 24 13 35 1 25 14 15 ar 26 14 36 1 27 15 16 ar 28 15 17 1 29 16 37 1 30 17 18 1 31 18 23 ar 32 18 19 ar 33 19 20 ar 34 19 38 1 35 20 21 ar 36 20 39 1 37 21 22 ar 38 21 40 1 39 22 23 ar 40 22 41 1 41 23 42 1 42 24 25 2 43 24 43 1 44 25 26 1 45 25 27 1 46 28 44 1 47 28 45 1 48 28 46 1 @MOLECULE ZINC05276790 48 51 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> -0.0412 3 C3 -1.4100 -0.5629 0.0697 C.3 1 <0> -0.1025 4 C4 -2.0736 0.0575 1.3058 C.3 1 <0> -0.1247 5 C5 -1.2992 -0.2287 2.5912 C.3 1 <0> -0.0686 6 H1 -1.3788 -1.2904 2.8251 H 1 <0> 0.0743 7 C6 0.1789 0.1480 2.4791 C.3 1 <0> -0.0708 8 H2 0.2685 1.2286 2.3675 H 1 <0> 0.0821 9 C7 0.7456 -0.5564 1.2462 C.3 1 <0> -0.0837 10 H3 0.5913 -1.6330 1.3182 H 1 <0> 0.0764 11 C8 2.2120 -0.2725 0.9372 C.3 1 <0> -0.1134 12 C9 2.3190 -0.3086 -0.6076 C.3 1 <0> -0.1442 13 C10 0.8777 -0.5312 -1.1412 C.3 1 <0> 0.2464 14 C11 0.6240 -1.9624 -1.3740 C.1 1 <0> -0.2062 15 C12 0.4216 -3.1038 -1.5596 C.1 1 <0> -0.1797 16 O1 0.6585 0.2231 -2.3349 O.3 1 <0> -0.5392 17 C13 0.9793 -0.3023 3.6963 C.3 1 <0> -0.1103 18 C14 0.1638 -0.2319 4.9811 C.3 1 <0> -0.0945 19 C15 -0.9346 0.7898 4.8161 C.2 1 <0> -0.0190 20 C16 -0.9941 1.8544 5.6090 C.2 1 <0> -0.2445 21 C17 -2.0473 2.8552 5.4490 C.2 1 <0> 0.3866 22 O2 -2.0976 3.8086 6.1977 O.2 1 <0> -0.4645 23 C18 -3.0713 2.7019 4.3522 C.3 1 <0> -0.1693 24 C19 -2.4476 1.9098 3.1981 C.3 1 <0> -0.1136 25 C20 -1.9488 0.5821 3.7206 C.3 1 <0> -0.0664 26 H4 -2.7928 0.0265 4.1294 H 1 <0> 0.0932 27 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0568 28 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0638 29 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0649 30 H8 -1.9632 -0.2872 -0.8280 H 1 <0> 0.0678 31 H9 -1.3769 -1.6478 0.1697 H 1 <0> 0.0646 32 H10 -2.1393 1.1366 1.1666 H 1 <0> 0.0777 33 H11 -3.0817 -0.3453 1.4044 H 1 <0> 0.0645 34 H12 2.4934 0.7114 1.3125 H 1 <0> 0.0716 35 H13 2.8466 -1.0413 1.3779 H 1 <0> 0.0675 36 H14 2.7129 0.6380 -0.9776 H 1 <0> 0.0832 37 H15 2.9643 -1.1301 -0.9189 H 1 <0> 0.0689 38 H16 0.2406 -4.1247 -1.7257 H 1 <0> 0.2184 39 H17 1.1887 -0.0703 -3.0885 H 1 <0> 0.3791 40 H18 1.3087 -1.3299 3.5425 H 1 <0> 0.0681 41 H19 1.8564 0.3367 3.7989 H 1 <0> 0.0672 42 H20 -0.2749 -1.2080 5.1879 H 1 <0> 0.0831 43 H21 0.8113 0.0599 5.8080 H 1 <0> 0.0772 44 H22 -0.2529 1.9820 6.3841 H 1 <0> 0.1297 45 H23 -3.9395 2.1659 4.7356 H 1 <0> 0.1011 46 H24 -3.3756 3.6864 3.9967 H 1 <0> 0.0961 47 H25 -3.1958 1.7437 2.4231 H 1 <0> 0.0885 48 H26 -1.6083 2.4683 2.7837 H 1 <0> 0.0724 @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 25 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 17 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 34 1 24 11 35 1 25 12 13 1 26 12 36 1 27 12 37 1 28 13 14 1 29 13 16 1 30 14 15 3 31 15 38 1 32 16 39 1 33 17 18 1 34 17 40 1 35 17 41 1 36 18 19 1 37 18 42 1 38 18 43 1 39 19 25 1 40 19 20 2 41 20 21 1 42 20 44 1 43 21 22 2 44 21 23 1 45 23 24 1 46 23 45 1 47 23 46 1 48 24 25 1 49 24 47 1 50 24 48 1 51 25 26 1 @MOLECULE ZINC00086599 42 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1867 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0240 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1852 4 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.5018 5 C4 2.1002 -0.0703 -1.1590 C.3 1 <0> -0.0456 6 C5 2.8163 -0.5637 -2.4178 C.3 1 <0> 0.0868 7 H1 2.3425 -0.1306 -3.2988 H 1 <0> 0.1350 8 C6 4.2854 -0.1392 -2.3683 C.3 1 <0> 0.0293 9 O1 4.9264 -0.4976 -3.5942 O.3 1 <0> -0.2974 10 C7 6.2443 -0.1886 -3.7147 C.ar 1 <0> 0.1193 11 C8 6.9085 0.4413 -2.6719 C.ar 1 <0> -0.2066 12 C9 8.2481 0.7538 -2.7966 C.ar 1 <0> -0.0839 13 C10 8.9274 0.4394 -3.9595 C.ar 1 <0> -0.1431 14 C11 8.2677 -0.1877 -5.0000 C.ar 1 <0> -0.0756 15 C12 6.9292 -0.5076 -4.8780 C.ar 1 <0> -0.0995 16 C13 6.2123 -1.1969 -6.0102 C.3 1 <0> -0.0478 17 C14 5.5240 -0.1679 -6.8695 C.2 1 <0> -0.1501 18 C15 5.7643 -0.1225 -8.1565 C.2 1 <0> -0.1869 19 O2 2.7343 -1.9888 -2.4849 O.3 1 <0> -0.5431 20 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0802 21 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0835 22 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.1080 23 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.1392 24 H6 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0829 25 H7 -1.4185 -1.6235 0.0069 H 1 <0> 0.0831 26 H8 -1.9435 -0.1821 0.9097 H 1 <0> 0.1083 27 H9 0.6317 -1.4840 -1.2540 H 1 <0> 0.4333 28 H10 2.1628 1.0167 -1.1079 H 1 <0> 0.1470 29 H11 2.5740 -0.5034 -0.2781 H 1 <0> 0.1393 30 H12 4.3473 0.9399 -2.2279 H 1 <0> 0.0804 31 H13 4.7813 -0.6427 -1.5384 H 1 <0> 0.0758 32 H14 6.3784 0.6873 -1.7637 H 1 <0> 0.1233 33 H15 8.7655 1.2444 -1.9854 H 1 <0> 0.1280 34 H16 9.9748 0.6846 -4.0550 H 1 <0> 0.1296 35 H17 8.8003 -0.4319 -5.9073 H 1 <0> 0.1334 36 H18 6.9324 -1.7505 -6.6128 H 1 <0> 0.0784 37 H19 5.4714 -1.8862 -5.6051 H 1 <0> 0.0845 38 H20 4.8325 0.5322 -6.4243 H 1 <0> 0.1043 39 H21 6.4557 -0.8226 -8.6017 H 1 <0> 0.0990 40 H22 5.2710 0.6149 -8.7723 H 1 <0> 0.0994 41 H23 3.1369 -2.4418 -1.7314 H 1 <0> 0.3897 42 H24 0.2511 -0.0769 -2.0221 H 1 <0> 0.4286 @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 23 1 8 3 24 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 42 1 14 5 6 1 15 5 28 1 16 5 29 1 17 6 7 1 18 6 8 1 19 6 19 1 20 8 9 1 21 8 30 1 22 8 31 1 23 9 10 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 32 1 28 12 13 ar 29 12 33 1 30 13 14 ar 31 13 34 1 32 14 15 ar 33 14 35 1 34 15 16 1 35 16 17 1 36 16 36 1 37 16 37 1 38 17 18 2 39 17 38 1 40 18 39 1 41 18 40 1 42 19 41 1 @MOLECULE ZINC04097404 98 103 0 0 0 SMALL USER_CHARGES [17-acetoxy-10,13-dimethyl-16-(1-methyl-3,4,5,6-tetrahydro-2H-pyridin-1-yl)-2-(1-piperidyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate @ATOM 1 C1 -4.7984 -0.9023 -2.1644 C.3 1 <0> -0.1500 2 C2 -3.3194 -0.6560 -2.0126 C.2 1 <0> 0.4645 3 O1 -2.5698 -0.8967 -2.9291 O.2 1 <0> -0.4970 4 O2 -2.8349 -0.1693 -0.8593 O.3 1 <0> -0.3388 5 C3 -1.4005 0.0430 -0.7843 C.3 1 <0> 0.0719 6 H1 -0.8922 -0.6781 -1.4244 H 1 <0> 0.1089 7 C4 -1.0648 1.4612 -1.2506 C.3 1 <0> -0.1551 8 C5 -1.7817 2.4727 -0.3544 C.3 1 <0> -0.0795 9 H2 -2.8580 2.3114 -0.4141 H 1 <0> 0.0988 10 C6 -1.4547 3.8920 -0.8222 C.3 1 <0> -0.1193 11 C7 -2.1733 4.9034 0.0733 C.3 1 <0> -0.1183 12 C8 -1.7070 4.7256 1.5189 C.3 1 <0> -0.0731 13 H3 -0.6313 4.8900 1.5816 H 1 <0> 0.0859 14 C9 -2.0405 3.3008 1.9878 C.3 1 <0> -0.0669 15 H4 -3.1155 3.1450 1.8979 H 1 <0> 0.0871 16 C10 -1.3190 2.2923 1.0930 C.3 1 <0> -0.0570 17 C11 -1.6470 0.8723 1.5595 C.3 1 <0> -0.1338 18 C12 -0.9327 -0.1391 0.6611 C.3 1 <0> 0.0362 19 H5 -1.1670 -1.1501 0.9942 H 1 <0> 0.1440 20 C13 1.2165 -0.6575 -0.3253 C.3 1 <0> -0.0224 21 C14 2.7032 -0.2950 -0.3060 C.3 1 <0> -0.1443 22 C15 3.2932 -0.6532 1.0608 C.3 1 <0> -0.1393 23 C16 2.5172 0.0880 2.1530 C.3 1 <0> -0.1454 24 C17 1.0359 -0.2856 2.0625 C.3 1 <0> -0.0078 25 C18 0.1912 2.5221 1.1789 C.3 1 <0> -0.1963 26 C19 -1.6469 3.0823 3.4447 C.3 1 <0> -0.1245 27 C20 -2.2882 4.1371 4.3622 C.3 1 <0> -0.1035 28 C21 -1.8498 5.4988 3.8600 C.3 1 <0> -0.0708 29 C22 -2.4288 5.7009 2.4297 C.3 1 <0> -0.0791 30 H6 -3.4994 5.4961 2.4316 H 1 <0> 0.0974 31 C23 -2.1548 7.1864 2.1716 C.3 1 <0> -0.1335 32 C24 -2.5036 7.8456 3.5341 C.3 1 <0> 0.0161 33 H7 -3.5298 8.2128 3.5202 H 1 <0> 0.1447 34 C25 -2.3817 6.7091 4.6206 C.3 1 <0> 0.0799 35 H8 -3.3418 6.4743 5.0802 H 1 <0> 0.1347 36 O3 -1.4274 7.1268 5.6321 O.3 1 <0> -0.3594 37 C26 -1.8738 7.2053 6.8956 C.2 1 <0> 0.4502 38 O4 -3.0066 6.8769 7.1576 O.2 1 <0> -0.4768 39 C27 -0.9619 7.7030 7.9873 C.3 1 <0> -0.1603 40 N1 -1.5767 8.9510 3.8114 N.4 1 <0> -0.2449 41 C28 -0.1995 8.4432 3.8161 C.3 1 <0> -0.0336 42 C29 0.7755 9.6041 4.0240 C.3 1 <0> -0.1465 43 C30 0.4751 10.2821 5.3639 C.3 1 <0> -0.1360 44 C31 -0.9856 10.7417 5.3761 C.3 1 <0> -0.1452 45 C32 -1.8953 9.5386 5.1181 C.3 1 <0> -0.0347 46 C33 -1.7138 9.9764 2.7684 C.3 1 <0> -0.0605 47 C34 -0.3224 5.5590 3.7954 C.3 1 <0> -0.1695 48 H9 -5.3387 0.0343 -2.0262 H 1 <0> 0.1059 49 H10 -5.0010 -1.2950 -3.1608 H 1 <0> 0.1117 50 H11 -5.1252 -1.6242 -1.4159 H 1 <0> 0.1072 51 H12 -1.3949 1.5908 -2.2812 H 1 <0> 0.1015 52 H13 0.0117 1.6217 -1.1909 H 1 <0> 0.0729 53 H14 -0.3785 4.0550 -0.7633 H 1 <0> 0.0651 54 H15 -1.7854 4.0200 -1.8529 H 1 <0> 0.0764 55 H16 -1.9415 5.9144 -0.2616 H 1 <0> 0.0706 56 H17 -3.2494 4.7393 0.0158 H 1 <0> 0.0726 57 H18 -2.7235 0.7112 1.5033 H 1 <0> 0.1234 58 H19 -1.3136 0.7424 2.5891 H 1 <0> 0.0957 59 H20 1.1018 -1.7290 -0.1613 H 1 <0> 0.1305 60 H21 0.7901 -0.3906 -1.2922 H 1 <0> 0.1258 61 H22 2.8194 0.7741 -0.4837 H 1 <0> 0.0809 62 H23 3.2238 -0.8526 -1.0845 H 1 <0> 0.1152 63 H24 4.3416 -0.3569 1.0939 H 1 <0> 0.0961 64 H25 3.2132 -1.7281 1.2228 H 1 <0> 0.0858 65 H26 2.6305 1.1632 2.0140 H 1 <0> 0.0808 66 H27 2.9048 -0.1953 3.1316 H 1 <0> 0.1142 67 H28 0.4783 0.2515 2.8298 H 1 <0> 0.1249 68 H29 0.9222 -1.3588 2.2152 H 1 <0> 0.1298 69 H30 0.6921 1.9384 0.4065 H 1 <0> 0.0779 70 H31 0.4067 3.5804 1.0315 H 1 <0> 0.1090 71 H32 0.5509 2.2113 2.1598 H 1 <0> 0.0872 72 H33 -1.9742 2.0909 3.7578 H 1 <0> 0.0750 73 H34 -0.5624 3.1447 3.5345 H 1 <0> 0.0714 74 H35 -3.3743 4.0572 4.3165 H 1 <0> 0.0768 75 H36 -1.9478 3.9928 5.3875 H 1 <0> 0.0745 76 H37 -1.1060 7.3476 1.9223 H 1 <0> 0.0967 77 H38 -2.8007 7.5659 1.3798 H 1 <0> 0.1071 78 H39 0.0115 7.9495 7.5634 H 1 <0> 0.0954 79 H40 -1.3948 8.5925 8.4449 H 1 <0> 0.1178 80 H41 -0.8429 6.9268 8.7433 H 1 <0> 0.1209 81 H42 -0.0817 7.7212 4.6241 H 1 <0> 0.1596 82 H43 0.0117 7.9582 2.8630 H 1 <0> 0.1264 83 H44 0.6586 10.3266 3.2162 H 1 <0> 0.0869 84 H45 1.7973 9.2248 4.0289 H 1 <0> 0.1097 85 H46 1.1296 11.1444 5.4908 H 1 <0> 0.0961 86 H47 0.6413 9.5742 6.1759 H 1 <0> 0.0810 87 H48 -1.1390 11.4878 4.5964 H 1 <0> 0.0894 88 H49 -1.2226 11.1755 6.3476 H 1 <0> 0.1112 89 H50 -2.9361 9.8623 5.1264 H 1 <0> 0.1218 90 H51 -1.7409 8.7935 5.8985 H 1 <0> 0.1382 91 H52 -2.7276 10.3767 2.7836 H 1 <0> 0.1217 92 H53 -1.0026 10.7811 2.9544 H 1 <0> 0.1309 93 H54 -1.5131 9.5322 1.7935 H 1 <0> 0.1208 94 H55 0.0558 4.6651 3.2995 H 1 <0> 0.0757 95 H56 -0.0170 6.4424 3.2346 H 1 <0> 0.0641 96 H57 0.0822 5.6125 4.8061 H 1 <0> 0.0734 97 N2 0.5224 0.1070 0.7330 N.4 1 <0> -0.4262 98 H58 0.6986 1.1084 0.5904 H 1 <0> 0.4251 @BOND 1 1 2 1 2 1 48 1 3 1 49 1 4 1 50 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 18 1 10 5 7 1 11 7 8 1 12 7 51 1 13 7 52 1 14 8 9 1 15 8 16 1 16 8 10 1 17 10 11 1 18 10 53 1 19 10 54 1 20 11 12 1 21 11 55 1 22 11 56 1 23 12 13 1 24 12 29 1 25 12 14 1 26 14 15 1 27 14 16 1 28 14 26 1 29 16 17 1 30 16 25 1 31 17 18 1 32 17 57 1 33 17 58 1 34 18 19 1 35 18 97 1 36 20 21 1 37 20 59 1 38 20 60 1 39 20 97 1 40 21 22 1 41 21 61 1 42 21 62 1 43 22 23 1 44 22 63 1 45 22 64 1 46 23 24 1 47 23 65 1 48 23 66 1 49 24 67 1 50 24 68 1 51 24 97 1 52 25 69 1 53 25 70 1 54 25 71 1 55 26 27 1 56 26 72 1 57 26 73 1 58 27 28 1 59 27 74 1 60 27 75 1 61 28 34 1 62 28 29 1 63 28 47 1 64 29 30 1 65 29 31 1 66 31 32 1 67 31 76 1 68 31 77 1 69 32 33 1 70 32 34 1 71 32 40 1 72 34 35 1 73 34 36 1 74 36 37 1 75 37 38 2 76 37 39 1 77 39 78 1 78 39 79 1 79 39 80 1 80 40 45 1 81 40 41 1 82 40 46 1 83 41 42 1 84 41 81 1 85 41 82 1 86 42 43 1 87 42 83 1 88 42 84 1 89 43 44 1 90 43 85 1 91 43 86 1 92 44 45 1 93 44 87 1 94 44 88 1 95 45 89 1 96 45 90 1 97 46 91 1 98 46 92 1 99 46 93 1 100 47 94 1 101 47 95 1 102 47 96 1 103 97 98 1 @MOLECULE ZINC00968264 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0478 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.3841 3 C2 0.6740 -0.4746 -1.2151 C.3 1 <0> -0.0028 4 C3 0.5450 -1.9989 -1.3133 C.3 1 <0> -0.1085 5 C4 1.0748 -2.6020 -0.0289 C.2 1 <0> -0.1670 6 C5 1.9463 -3.6220 -0.0482 C.2 1 <0> 0.0275 7 C6 2.4250 -4.1895 -1.3301 C.ar 1 <0> -0.0560 8 C7 3.0785 -3.3773 -2.2512 C.ar 1 <0> -0.1121 9 C8 3.5665 -3.9181 -3.4240 C.ar 1 <0> -0.1123 10 C9 3.4131 -5.2699 -3.6864 C.ar 1 <0> -0.1066 11 C10 2.7520 -6.0862 -2.7951 C.ar 1 <0> -0.0999 12 C11 2.2259 -5.5538 -1.6113 C.ar 1 <0> -0.0362 13 C12 1.4464 -6.4065 -0.7195 C.2 1 <0> -0.1006 14 C13 1.4561 -6.4157 0.5971 C.2 1 <0> -0.0999 15 C14 2.2540 -5.5751 1.4858 C.ar 1 <0> -0.0373 16 C15 2.4604 -4.2071 1.2114 C.ar 1 <0> -0.0565 17 C16 3.1556 -3.4081 2.1146 C.ar 1 <0> -0.1114 18 C17 3.6869 -3.9641 3.2610 C.ar 1 <0> -0.1127 19 C18 3.5355 -5.3176 3.5164 C.ar 1 <0> -0.1067 20 C19 2.8191 -6.1278 2.6417 C.ar 1 <0> -0.0996 21 C20 0.5864 -2.0126 1.2782 C.3 1 <0> -0.1083 22 C21 0.7124 -0.4873 1.1920 C.3 1 <0> -0.0026 23 H1 1.0047 1.8421 0.0024 H 1 <0> 0.1214 24 H2 -0.5450 1.8259 -0.8730 H 1 <0> 0.1241 25 H3 -0.5280 1.8163 0.9069 H 1 <0> 0.1241 26 H4 0.2103 -0.0138 -2.0873 H 1 <0> 0.1333 27 H5 1.7283 -0.2009 -1.1770 H 1 <0> 0.1279 28 H6 -0.5023 -2.2718 -1.4432 H 1 <0> 0.0981 29 H7 1.1283 -2.3636 -2.1588 H 1 <0> 0.1230 30 H8 3.2037 -2.3238 -2.0490 H 1 <0> 0.1227 31 H9 4.0694 -3.2849 -4.1399 H 1 <0> 0.1302 32 H10 3.8150 -5.6873 -4.5979 H 1 <0> 0.1314 33 H11 2.6391 -7.1387 -3.0096 H 1 <0> 0.1325 34 H12 0.7830 -7.1132 -1.1958 H 1 <0> 0.1237 35 H13 0.7981 -7.1264 1.0749 H 1 <0> 0.1239 36 H14 3.2796 -2.3534 1.9184 H 1 <0> 0.1227 37 H15 4.2233 -3.3416 3.9618 H 1 <0> 0.1303 38 H16 3.9745 -5.7475 4.4045 H 1 <0> 0.1315 39 H17 2.7036 -7.1817 2.8475 H 1 <0> 0.1336 40 H18 -0.4562 -2.2871 1.4386 H 1 <0> 0.0981 41 H19 1.1963 -2.3861 2.1007 H 1 <0> 0.1228 42 H20 1.7651 -0.2131 1.1231 H 1 <0> 0.1280 43 H21 0.2770 -0.0359 2.0834 H 1 <0> 0.1333 44 H22 -0.9452 -0.3513 0.0141 H 1 <0> 0.4247 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 22 1 6 2 3 1 7 2 44 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 2 15 5 21 1 16 6 16 1 17 6 7 1 18 7 12 ar 19 7 8 ar 20 8 9 ar 21 8 30 1 22 9 10 ar 23 9 31 1 24 10 11 ar 25 10 32 1 26 11 12 ar 27 11 33 1 28 12 13 1 29 13 14 2 30 13 34 1 31 14 15 1 32 14 35 1 33 15 20 ar 34 15 16 ar 35 16 17 ar 36 17 18 ar 37 17 36 1 38 18 19 ar 39 18 37 1 40 19 20 ar 41 19 38 1 42 20 39 1 43 21 22 1 44 21 40 1 45 21 41 1 46 22 42 1 47 22 43 1 @MOLECULE ZINC03872605 44 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.5696 -2.0606 4.2039 C.3 1 <0> 0.0302 2 O1 1.0932 -2.4007 2.9002 O.3 1 <0> -0.3934 3 C2 -0.2019 -3.0045 2.8939 C.3 1 <0> 0.0583 4 C3 -0.6084 -3.3244 1.4540 C.3 1 <0> -0.1166 5 C4 -1.9951 -3.9710 1.4472 C.3 1 <0> -0.1087 6 C5 -2.4016 -4.2909 0.0073 C.3 1 <0> -0.1165 7 C6 -3.7132 -5.0330 0.0087 C.2 1 <0> 0.2028 8 N1 -4.8270 -4.3777 -0.0431 N.2 1 <0> -0.3248 9 O2 -4.8142 -2.9720 -0.2127 O.3 1 <0> -0.2609 10 C7 -6.1140 -2.3795 -0.2524 C.3 1 <0> 0.0403 11 C8 -5.9794 -0.8667 -0.4379 C.3 1 <0> 0.0026 12 N2 -5.3838 -0.5855 -1.7510 N.4 1 <0> -0.6384 13 C9 -3.7266 -6.5082 0.0692 C.ar 1 <0> -0.0394 14 C10 -2.5263 -7.2184 0.1309 C.ar 1 <0> -0.0840 15 C11 -2.5461 -8.5966 0.1872 C.ar 1 <0> -0.0701 16 C12 -3.7518 -9.2751 0.1821 C.ar 1 <0> -0.1540 17 C13 -4.9451 -8.5775 0.1206 C.ar 1 <0> -0.0731 18 C14 -4.9399 -7.1988 0.0706 C.ar 1 <0> -0.0768 19 C15 -3.7656 -10.7808 0.2433 C.3 1 <0> 0.5052 20 F1 -3.8057 -11.1928 1.5796 F 1 <0> -0.1712 21 F2 -4.8937 -11.2645 -0.4280 F 1 <0> -0.1730 22 F3 -2.6101 -11.2827 -0.3650 F 1 <0> -0.1723 23 H1 2.5577 -1.6077 4.1229 H 1 <0> 0.0904 24 H2 0.8827 -1.3533 4.6686 H 1 <0> 0.0420 25 H3 1.6317 -2.9614 4.8144 H 1 <0> 0.0447 26 H4 -0.1765 -3.9249 3.4773 H 1 <0> 0.0518 27 H5 -0.9256 -2.3168 3.3315 H 1 <0> 0.0467 28 H6 -0.6338 -2.4040 0.8706 H 1 <0> 0.0705 29 H7 0.1153 -4.0121 1.0164 H 1 <0> 0.0776 30 H8 -1.9697 -4.8914 2.0306 H 1 <0> 0.0750 31 H9 -2.7187 -3.2833 1.8848 H 1 <0> 0.0668 32 H10 -2.5097 -3.3630 -0.5544 H 1 <0> 0.0856 33 H11 -1.6344 -4.9098 -0.4579 H 1 <0> 0.0955 34 H12 -6.6791 -2.7988 -1.0848 H 1 <0> 0.0840 35 H13 -6.6361 -2.5860 0.6818 H 1 <0> 0.1058 36 H14 -6.9648 -0.4044 -0.3794 H 1 <0> 0.1543 37 H15 -5.3401 -0.4600 0.3456 H 1 <0> 0.1425 38 H16 -5.2951 0.4121 -1.8733 H 1 <0> 0.4400 39 H17 -4.4717 -1.0134 -1.8052 H 1 <0> 0.4395 40 H18 -1.5843 -6.6900 0.1343 H 1 <0> 0.1464 41 H19 -1.6182 -9.1473 0.2350 H 1 <0> 0.1485 42 H20 -5.8828 -9.1133 0.1162 H 1 <0> 0.1461 43 H21 -5.8722 -6.6553 0.0279 H 1 <0> 0.1443 44 H22 -5.9756 -0.9620 -2.4764 H 1 <0> 0.4360 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 3 4 1 7 3 26 1 8 3 27 1 9 4 5 1 10 4 28 1 11 4 29 1 12 5 6 1 13 5 30 1 14 5 31 1 15 6 7 1 16 6 32 1 17 6 33 1 18 7 8 2 19 7 13 1 20 8 9 1 21 9 10 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 38 1 29 12 39 1 30 12 44 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 19 1 39 17 18 ar 40 17 42 1 41 18 43 1 42 19 20 1 43 19 21 1 44 19 22 1 @MOLECULE ZINC04214767 54 57 0 0 0 SMALL USER_CHARGES 17-allyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol @ATOM 1 C1 5.0892 5.1213 -0.3105 C.3 1 <0> -0.1332 2 C2 4.7066 4.9290 -1.7794 C.3 1 <0> -0.0488 3 C3 3.4131 5.6642 -2.0741 C.3 1 <0> -0.1023 4 C4 2.3693 5.1702 -1.0600 C.3 1 <0> -0.1170 5 C5 2.1782 3.6567 -1.1122 C.3 1 <0> -0.0677 6 H1 1.7149 3.3961 -2.0638 H 1 <0> 0.0660 7 C6 3.5178 2.9154 -0.9825 C.3 1 <0> -0.0733 8 H2 3.9515 3.1075 -0.0011 H 1 <0> 0.0804 9 C7 4.4525 3.4243 -2.0646 C.3 1 <0> -0.0814 10 H3 4.0005 3.2939 -3.0478 H 1 <0> 0.0746 11 C8 5.8765 2.8581 -2.0354 C.3 1 <0> -0.1132 12 C9 6.6951 3.9360 -2.7970 C.3 1 <0> -0.1494 13 C10 5.8989 5.2588 -2.6716 C.3 1 <0> 0.1480 14 C11 5.4185 5.7209 -4.0488 C.3 1 <0> -0.1160 15 C12 6.6067 5.9238 -4.9533 C.2 1 <0> -0.1595 16 C13 6.6659 5.3042 -6.1059 C.2 1 <0> -0.1879 17 O1 6.7067 6.2694 -2.0650 O.3 1 <0> -0.5515 18 C14 3.2861 1.4133 -1.1602 C.3 1 <0> -0.1107 19 C15 2.4035 0.8938 -0.0220 C.3 1 <0> -0.0867 20 C16 1.1228 1.7111 0.0005 C.2 1 <0> -0.1111 21 C17 -0.0126 1.0758 0.0080 C.2 1 <0> -0.1622 22 C18 -1.3426 1.7732 0.0183 C.3 1 <0> -0.0891 23 C19 -1.1745 3.1535 0.6672 C.3 1 <0> -0.1195 24 C20 -0.0927 3.9137 -0.1000 C.3 1 <0> -0.1136 25 C21 1.2462 3.2062 0.0176 C.3 1 <0> -0.0418 26 H4 1.6948 3.5006 0.9663 H 1 <0> 0.0706 27 H5 5.9955 4.5556 -0.0941 H 1 <0> 0.0538 28 H6 5.2662 6.1792 -0.1167 H 1 <0> 0.0595 29 H7 4.2785 4.7660 0.3256 H 1 <0> 0.0602 30 H8 3.5621 6.7379 -1.9603 H 1 <0> 0.0664 31 H9 3.0811 5.4398 -3.0878 H 1 <0> 0.0635 32 H10 2.6933 5.4422 -0.0554 H 1 <0> 0.0658 33 H11 1.4148 5.6535 -1.2684 H 1 <0> 0.0624 34 H12 6.2309 2.7583 -1.0094 H 1 <0> 0.0700 35 H13 5.9217 1.9009 -2.5549 H 1 <0> 0.0653 36 H14 6.7953 3.6576 -3.8461 H 1 <0> 0.0708 37 H15 7.6803 4.0480 -2.3443 H 1 <0> 0.0705 38 H16 4.7610 4.9643 -4.4770 H 1 <0> 0.0764 39 H17 4.8744 6.6599 -3.9476 H 1 <0> 0.0811 40 H18 7.4095 6.5800 -4.6511 H 1 <0> 0.1076 41 H19 7.5174 5.4496 -6.7541 H 1 <0> 0.0979 42 H20 5.8631 4.6480 -6.4081 H 1 <0> 0.0962 43 H21 7.4807 6.5204 -2.5875 H 1 <0> 0.3710 44 H22 4.2440 0.8935 -1.1431 H 1 <0> 0.0644 45 H23 2.7918 1.2324 -2.1147 H 1 <0> 0.0612 46 H24 2.9264 1.0042 0.9280 H 1 <0> 0.0694 47 H25 2.1661 -0.1564 -0.1914 H 1 <0> 0.0669 48 H26 0.0021 -0.0041 0.0020 H 1 <0> 0.1022 49 H27 -1.7020 1.8883 -1.0043 H 1 <0> 0.0716 50 H28 -2.0580 1.1857 0.5937 H 1 <0> 0.0681 51 H29 -0.8744 3.0394 1.7088 H 1 <0> 0.0632 52 H30 -2.1155 3.7009 0.6141 H 1 <0> 0.0644 53 H31 -0.0038 4.9206 0.3078 H 1 <0> 0.0648 54 H32 -0.3747 3.9763 -1.1510 H 1 <0> 0.0619 @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 25 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 18 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 34 1 24 11 35 1 25 12 13 1 26 12 36 1 27 12 37 1 28 13 14 1 29 13 17 1 30 14 15 1 31 14 38 1 32 14 39 1 33 15 16 2 34 15 40 1 35 16 41 1 36 16 42 1 37 17 43 1 38 18 19 1 39 18 44 1 40 18 45 1 41 19 20 1 42 19 46 1 43 19 47 1 44 20 25 1 45 20 21 2 46 21 22 1 47 21 48 1 48 22 23 1 49 22 49 1 50 22 50 1 51 23 24 1 52 23 51 1 53 23 52 1 54 24 25 1 55 24 53 1 56 24 54 1 57 25 26 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 ZINC12503119 54 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1498 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0598 3 O1 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.3596 4 C3 -1.4964 -1.8317 0.0065 C.2 1 <0> 0.4541 5 O2 -0.5283 -2.5546 -0.0066 O.2 1 <0> -0.4700 6 C4 -2.8809 -2.4266 0.0165 C.3 1 <0> 0.1041 7 H1 -3.4091 -2.1027 0.9134 H 1 <0> 0.0843 8 C5 -3.6461 -1.9585 -1.2230 C.3 1 <0> -0.1106 9 C6 -5.0898 -2.4599 -1.1506 C.3 1 <0> -0.0862 10 C7 -5.8435 -1.9989 -2.3715 C.ar 1 <0> -0.0776 11 C8 -6.5032 -0.7842 -2.3587 C.ar 1 <0> -0.1168 12 C9 -7.1945 -0.3613 -3.4786 C.ar 1 <0> -0.1213 13 C10 -7.2258 -1.1529 -4.6114 C.ar 1 <0> -0.1265 14 C11 -6.5653 -2.3672 -4.6244 C.ar 1 <0> -0.1178 15 C12 -5.8704 -2.7882 -3.5060 C.ar 1 <0> -0.1134 16 N1 -2.7842 -3.8923 0.0077 N.3 1 <0> -0.6461 17 C13 -2.6172 -4.4171 1.3696 C.3 1 <0> 0.0801 18 H2 -2.0131 -3.7236 1.9547 H 1 <0> 0.0907 19 C14 -3.9898 -4.5772 2.0263 C.3 1 <0> -0.1860 20 C15 -1.9291 -5.7565 1.3110 C.2 1 <0> 0.5409 21 O3 -1.6092 -6.2276 0.2402 O.2 1 <0> -0.5059 22 N2 -1.6691 -6.4309 2.4486 N.am 1 <0> -0.5942 23 C16 -2.0072 -5.9804 3.8109 C.3 1 <0> 0.1017 24 C17 -1.0069 -6.7209 4.7332 C.3 1 <0> -0.1341 25 C18 -0.9005 -8.1012 4.0328 C.3 1 <0> -0.1063 26 C19 -1.0069 -7.7407 2.5359 C.3 1 <0> 0.0678 27 H3 -0.0101 -7.6820 2.0989 H 1 <0> 0.0644 28 C20 -1.8263 -8.7785 1.8130 C.2 1 <0> 0.4977 29 O4 -1.3640 -9.8886 1.6118 O.co2 1 <0> -0.7033 30 O5 -2.9516 -8.5080 1.4294 O.co2 1 <0> -0.6802 31 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0768 32 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0654 33 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0650 34 H7 0.5123 -0.3556 -0.8948 H 1 <0> 0.0660 35 H8 0.5293 -0.3651 0.8851 H 1 <0> 0.0648 36 H9 -3.6414 -0.8693 -1.2631 H 1 <0> 0.0864 37 H10 -3.1675 -2.3571 -2.1174 H 1 <0> 0.0829 38 H11 -5.0946 -3.5492 -1.1105 H 1 <0> 0.0793 39 H12 -5.5684 -2.0613 -0.2561 H 1 <0> 0.0774 40 H13 -6.4787 -0.1657 -1.4737 H 1 <0> 0.1211 41 H14 -7.7105 0.5874 -3.4683 H 1 <0> 0.1194 42 H15 -7.7665 -0.8229 -5.4860 H 1 <0> 0.1187 43 H16 -6.5900 -2.9859 -5.5094 H 1 <0> 0.1214 44 H17 -5.3513 -3.7352 -3.5175 H 1 <0> 0.1259 45 H18 -3.5871 -4.3050 -0.4429 H 1 <0> 0.3631 46 H19 -4.4875 -3.6084 2.0688 H 1 <0> 0.0580 47 H20 -4.5938 -5.2707 1.4413 H 1 <0> 0.0716 48 H21 -3.8659 -4.9665 3.0369 H 1 <0> 0.0769 49 H22 -1.8759 -4.9018 3.8973 H 1 <0> 0.0634 50 H23 -3.0310 -6.2599 4.0597 H 1 <0> 0.0648 51 H24 -0.0415 -6.2150 4.7485 H 1 <0> 0.0701 52 H25 -1.4080 -6.8243 5.7415 H 1 <0> 0.0764 53 H26 0.0582 -8.5717 4.2513 H 1 <0> 0.0741 54 H27 -1.7256 -8.7488 4.3293 H 1 <0> 0.0711 @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 4 5 2 10 4 6 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 1 15 8 36 1 16 8 37 1 17 9 10 1 18 9 38 1 19 9 39 1 20 10 15 ar 21 10 11 ar 22 11 12 ar 23 11 40 1 24 12 13 ar 25 12 41 1 26 13 14 ar 27 13 42 1 28 14 15 ar 29 14 43 1 30 15 44 1 31 16 17 1 32 16 45 1 33 17 18 1 34 17 19 1 35 17 20 1 36 19 46 1 37 19 47 1 38 19 48 1 39 20 21 2 40 20 22 am 41 22 26 1 42 22 23 1 43 23 24 1 44 23 49 1 45 23 50 1 46 24 25 1 47 24 51 1 48 24 52 1 49 25 26 1 50 25 53 1 51 25 54 1 52 26 27 1 53 26 28 1 54 28 29 2 55 28 30 1 @MOLECULE ZINC38140872 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0763 1.5256 -0.0549 C.3 1 <0> -0.1441 2 C2 0.0583 -0.0041 -0.0367 C.3 1 <0> 0.1218 3 C3 0.8105 -0.5715 -1.2790 C.3 1 <0> -0.1352 4 H1 0.2414 -0.6011 -2.2082 H 1 <0> 0.0932 5 C4 2.1482 0.2284 -1.3243 C.3 1 <0> -0.1251 6 C5 2.9537 -0.2882 -0.1102 C.3 1 <0> -0.1292 7 C6 2.0268 -1.3515 0.5542 C.3 1 <0> -0.0946 8 H2 2.5190 -2.0689 1.2109 H 1 <0> 0.0968 9 C7 1.2949 -1.9550 -0.7181 C.3 1 <0> -0.1272 10 C8 0.8516 -0.5380 1.1779 C.3 1 <0> -0.0527 11 C9 -0.0404 -1.4236 2.0502 C.3 1 <0> -0.1296 12 C10 1.4171 0.6235 1.9978 C.3 1 <0> -0.1469 13 N1 -1.3246 -0.4986 -0.0025 N.3 1 <0> -0.6786 14 C11 -2.0802 -0.0302 -1.1720 C.3 1 <0> 0.0204 15 H3 1.1052 1.8778 0.0193 H 1 <0> 0.0715 16 H4 -0.3637 1.8831 -0.9859 H 1 <0> 0.0511 17 H5 -0.4996 1.9059 0.7887 H 1 <0> 0.0633 18 H6 2.6834 0.0217 -2.2511 H 1 <0> 0.0595 19 H7 1.9557 1.2967 -1.2258 H 1 <0> 0.0742 20 H8 3.8849 -0.7488 -0.4402 H 1 <0> 0.0612 21 H9 3.1572 0.5262 0.5851 H 1 <0> 0.0756 22 H10 0.4599 -2.6059 -0.4588 H 1 <0> 0.0670 23 H11 1.9962 -2.4466 -1.3922 H 1 <0> 0.0680 24 H12 -0.4001 -2.2680 1.4622 H 1 <0> 0.0506 25 H13 0.5333 -1.7913 2.9009 H 1 <0> 0.0493 26 H14 -0.8900 -0.8424 2.4088 H 1 <0> 0.0679 27 H15 0.5987 1.1687 2.4680 H 1 <0> 0.0569 28 H16 2.0838 0.2342 2.7673 H 1 <0> 0.0530 29 H17 1.9717 1.2949 1.3423 H 1 <0> 0.0665 30 H18 -1.3472 -1.5052 0.0632 H 1 <0> 0.3411 31 H19 -2.0987 1.0596 -1.1800 H 1 <0> 0.0666 32 H20 -1.6020 -0.3922 -2.0822 H 1 <0> 0.0233 33 H21 -3.1004 -0.4107 -1.1216 H 1 <0> 0.0646 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 10 1 6 2 3 1 7 2 13 1 8 3 4 1 9 3 9 1 10 3 5 1 11 5 6 1 12 5 18 1 13 5 19 1 14 6 7 1 15 6 20 1 16 6 21 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 22 1 21 9 23 1 22 10 11 1 23 10 12 1 24 11 24 1 25 11 25 1 26 11 26 1 27 12 27 1 28 12 28 1 29 12 29 1 30 13 14 1 31 13 30 1 32 14 31 1 33 14 32 1 34 14 33 1 @MOLECULE ZINC00086535 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0159 1.3650 -0.0977 C.ar 1 <0> -0.1367 2 C2 0.4840 0.9327 1.1215 C.ar 1 <0> -0.1228 3 C3 1.6944 0.2747 1.1872 C.ar 1 <0> -0.1392 4 C4 2.4234 0.0398 0.0274 C.ar 1 <0> 0.1610 5 C5 1.9199 0.4764 -1.2099 C.ar 1 <0> -0.1351 6 C6 0.6903 1.1425 -1.2582 C.ar 1 <0> -0.0822 7 C7 2.6802 0.2355 -2.4452 C.2 1 <0> 0.5173 8 O1 2.2828 0.6944 -3.5076 O.co2 1 <0> -0.6905 9 O2 3.7104 -0.4240 -2.4107 O.co2 1 <0> -0.6662 10 N1 3.6417 -0.6217 0.0908 N.pl3 1 <0> -0.6664 11 C8 4.8344 0.1003 -0.0019 C.ar 1 <0> 0.2697 12 C9 4.8071 1.4892 -0.0308 C.ar 1 <0> -0.1547 13 C10 5.9875 2.1996 -0.1225 C.ar 1 <0> -0.0764 14 C11 7.1962 1.5302 -0.1857 C.ar 1 <0> -0.1473 15 C12 7.2270 0.1481 -0.1572 C.ar 1 <0> -0.1404 16 C13 6.0503 -0.5686 -0.0598 C.ar 1 <0> -0.1391 17 C14 8.5464 -0.5769 -0.2263 C.3 1 <0> 0.5096 18 F1 9.5864 0.3547 -0.3139 F 1 <0> -0.1815 19 F2 8.7122 -1.3541 0.9250 F 1 <0> -0.1825 20 F3 8.5653 -1.4043 -1.3542 F 1 <0> -0.1765 21 H1 -0.9669 1.8753 -0.1374 H 1 <0> 0.1161 22 H2 -0.0781 1.1129 2.0259 H 1 <0> 0.1163 23 H3 2.0762 -0.0582 2.1410 H 1 <0> 0.1176 24 H4 0.2956 1.4812 -2.2048 H 1 <0> 0.1284 25 H5 3.6653 -1.5853 0.1995 H 1 <0> 0.4037 26 H6 3.8636 2.0125 0.0182 H 1 <0> 0.1210 27 H7 5.9670 3.2792 -0.1453 H 1 <0> 0.1255 28 H8 8.1181 2.0883 -0.2577 H 1 <0> 0.1265 29 H9 6.0754 -1.6479 -0.0327 H 1 <0> 0.1247 @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 10 1 10 5 6 ar 11 5 7 1 12 6 24 1 13 7 8 2 14 7 9 1 15 10 11 1 16 10 25 1 17 11 16 ar 18 11 12 ar 19 12 13 ar 20 12 26 1 21 13 14 ar 22 13 27 1 23 14 15 ar 24 14 28 1 25 15 16 ar 26 15 17 1 27 16 29 1 28 17 18 1 29 17 19 1 30 17 20 1 @MOLECULE ZINC00968263 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0531 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.3870 3 C2 0.7126 -0.4907 1.1921 C.3 1 <0> -0.0472 4 C3 -1.3761 -0.5125 0.0124 C.3 1 <0> -0.0069 5 C4 -2.0780 -0.1101 -1.2861 C.3 1 <0> -0.1192 6 C5 -3.4918 -0.6317 -1.2754 C.2 1 <0> -0.1632 7 C6 -4.5191 0.2107 -1.4629 C.2 1 <0> 0.0024 8 C7 -4.2863 1.6562 -1.6882 C.ar 1 <0> -0.0544 9 C8 -3.5096 2.0780 -2.7624 C.ar 1 <0> -0.1134 10 C9 -3.3334 3.4268 -2.9989 C.ar 1 <0> -0.1163 11 C10 -3.9320 4.3646 -2.1731 C.ar 1 <0> -0.1095 12 C11 -4.6888 3.9659 -1.0933 C.ar 1 <0> -0.1033 13 C12 -4.8594 2.6030 -0.8192 C.ar 1 <0> -0.0360 14 C13 -5.5835 2.1923 0.3795 C.2 1 <0> -0.1123 15 C14 -6.4239 1.1868 0.5069 C.2 1 <0> -0.0872 16 C15 -6.8386 0.2390 -0.5240 C.ar 1 <0> -0.0462 17 C16 -5.9163 -0.2803 -1.4562 C.ar 1 <0> -0.0542 18 C17 -6.3177 -1.2436 -2.3772 C.ar 1 <0> -0.1036 19 C18 -7.6336 -1.6594 -2.4118 C.ar 1 <0> -0.1111 20 C19 -8.5606 -1.1188 -1.5353 C.ar 1 <0> -0.1088 21 C20 -8.1743 -0.1768 -0.5876 C.ar 1 <0> -0.1025 22 H1 1.0047 1.8421 0.0024 H 1 <0> 0.1251 23 H2 -0.5450 1.8259 -0.8730 H 1 <0> 0.1236 24 H3 -0.5280 1.8163 0.9069 H 1 <0> 0.1222 25 H4 0.2024 -0.1392 2.0889 H 1 <0> 0.1216 26 H5 0.7273 -1.5806 1.1861 H 1 <0> 0.1236 27 H6 1.7352 -0.1134 1.1844 H 1 <0> 0.1246 28 H7 -1.3618 -1.5992 0.0961 H 1 <0> 0.1323 29 H8 -1.9129 -0.0898 0.8617 H 1 <0> 0.1301 30 H9 -2.0923 0.9766 -1.3697 H 1 <0> 0.0984 31 H10 -1.5412 -0.5328 -2.1354 H 1 <0> 0.0957 32 H11 -3.6781 -1.6837 -1.1169 H 1 <0> 0.1313 33 H12 -3.0442 1.3506 -3.4110 H 1 <0> 0.1254 34 H13 -2.7262 3.7522 -3.8307 H 1 <0> 0.1291 35 H14 -3.8039 5.4173 -2.3776 H 1 <0> 0.1298 36 H15 -5.1516 4.7057 -0.4569 H 1 <0> 0.1309 37 H16 -5.4091 2.7827 1.2669 H 1 <0> 0.1209 38 H17 -6.8561 1.0465 1.4867 H 1 <0> 0.1225 39 H18 -5.5997 -1.6655 -3.0650 H 1 <0> 0.1265 40 H19 -7.9419 -2.4092 -3.1254 H 1 <0> 0.1304 41 H20 -9.5924 -1.4338 -1.5855 H 1 <0> 0.1306 42 H21 -8.9017 0.2396 0.0934 H 1 <0> 0.1319 43 H22 0.4743 -0.3295 -0.8281 H 1 <0> 0.4265 @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 43 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 30 1 16 5 31 1 17 6 7 2 18 6 32 1 19 7 17 1 20 7 8 1 21 8 13 ar 22 8 9 ar 23 9 10 ar 24 9 33 1 25 10 11 ar 26 10 34 1 27 11 12 ar 28 11 35 1 29 12 13 ar 30 12 36 1 31 13 14 1 32 14 15 2 33 14 37 1 34 15 16 1 35 15 38 1 36 16 21 ar 37 16 17 ar 38 17 18 ar 39 18 19 ar 40 18 39 1 41 19 20 ar 42 19 40 1 43 20 21 ar 44 20 41 1 45 21 42 1 @MOLECULE ZINC38140873 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0820 1.2566 -0.1597 C.3 1 <0> -0.1376 2 C2 0.1299 -0.2584 -0.1357 C.3 1 <0> 0.1209 3 C3 1.1088 -0.6885 -1.2706 C.3 1 <0> -0.1308 4 H1 0.9713 -0.1930 -2.2316 H 1 <0> 0.0927 5 C4 1.0260 -2.2454 -1.2884 C.3 1 <0> -0.1285 6 C5 1.7232 -2.6889 0.0180 C.3 1 <0> -0.1306 7 C6 2.1617 -1.3581 0.7021 C.3 1 <0> -0.0951 8 H2 2.9507 -1.4439 1.4493 H 1 <0> 0.0975 9 C7 2.4912 -0.4592 -0.5636 C.3 1 <0> -0.1231 10 C8 0.8366 -0.6831 1.1718 C.3 1 <0> -0.0537 11 C9 -0.0129 -1.7053 1.9297 C.3 1 <0> -0.1366 12 C10 1.1126 0.5389 2.0502 C.3 1 <0> -0.1384 13 N1 -1.1554 -0.9564 -0.2730 N.3 1 <0> -0.6808 14 C11 -1.7845 -0.6516 -1.5651 C.3 1 <0> 0.0196 15 H3 0.8832 1.7594 -0.0985 H 1 <0> 0.0616 16 H4 -0.5807 1.5391 -1.0868 H 1 <0> 0.0519 17 H5 -0.6993 1.5507 0.6891 H 1 <0> 0.0651 18 H6 -0.0144 -2.5706 -1.2931 H 1 <0> 0.0625 19 H7 1.5535 -2.6441 -2.1549 H 1 <0> 0.0637 20 H8 1.0256 -3.2321 0.6555 H 1 <0> 0.0757 21 H9 2.5935 -3.3056 -0.2062 H 1 <0> 0.0629 22 H10 3.3195 -0.8663 -1.1435 H 1 <0> 0.0668 23 H11 2.6519 0.5887 -0.3101 H 1 <0> 0.0728 24 H12 -0.2810 -2.5226 1.2602 H 1 <0> 0.0585 25 H13 0.5564 -2.0977 2.7723 H 1 <0> 0.0506 26 H14 -0.9194 -1.2238 2.2964 H 1 <0> 0.0628 27 H15 0.1706 1.0280 2.2985 H 1 <0> 0.0610 28 H16 1.6105 0.2226 2.9668 H 1 <0> 0.0528 29 H17 1.7531 1.2367 1.5109 H 1 <0> 0.0573 30 H18 -1.0412 -1.9516 -0.1523 H 1 <0> 0.3433 31 H19 -1.9599 0.4216 -1.6396 H 1 <0> 0.0667 32 H20 -1.1262 -0.9692 -2.3736 H 1 <0> 0.0247 33 H21 -2.7343 -1.1811 -1.6406 H 1 <0> 0.0639 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 10 1 6 2 3 1 7 2 13 1 8 3 4 1 9 3 9 1 10 3 5 1 11 5 6 1 12 5 18 1 13 5 19 1 14 6 7 1 15 6 20 1 16 6 21 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 22 1 21 9 23 1 22 10 11 1 23 10 12 1 24 11 24 1 25 11 25 1 26 11 26 1 27 12 27 1 28 12 28 1 29 12 29 1 30 13 14 1 31 13 30 1 32 14 31 1 33 14 32 1 34 14 33 1 @MOLECULE ZINC00001300 32 33 0 0 0 SMALL USER_CHARGES [4-[(2,2-dichloroacetyl)-methyl-amino]phenyl] furan-2-carboxylate @ATOM 1 C1 3.8509 -1.6546 0.9721 C.3 1 <0> 0.0667 2 N1 3.6566 -0.6635 -0.0891 N.am 1 <0> -0.5594 3 C2 2.4554 0.0526 -0.1672 C.ar 1 <0> 0.1414 4 C3 1.2477 -0.6255 -0.2672 C.ar 1 <0> -0.1038 5 C4 0.0639 0.0809 -0.3436 C.ar 1 <0> -0.1035 6 C5 0.0808 1.4681 -0.3205 C.ar 1 <0> 0.0805 7 C6 1.2871 2.1462 -0.2206 C.ar 1 <0> -0.0984 8 C7 2.4716 1.4409 -0.1441 C.ar 1 <0> -0.0879 9 O1 -1.0849 2.1633 -0.4015 O.3 1 <0> -0.2789 10 C8 -1.9385 2.0506 0.6369 C.2 1 <0> 0.5514 11 O2 -1.6907 1.2829 1.5473 O.2 1 <0> -0.4670 12 C9 -3.1636 2.8526 0.6681 C.2 1 <0> -0.0726 13 C10 -4.1093 2.8362 1.6542 C.2 1 <0> -0.0954 14 C11 -5.1020 3.7530 1.2763 C.2 1 <0> -0.2288 15 C12 -4.7244 4.2825 0.0914 C.2 1 <0> 0.0166 16 O3 -3.5536 3.7415 -0.2692 O.3 1 <0> -0.1502 17 C13 4.6337 -0.4407 -0.9903 C.2 1 <0> 0.5108 18 O4 4.5174 0.4525 -1.8026 O.2 1 <0> -0.4753 19 C14 5.8707 -1.3015 -0.9888 C.3 1 <0> 0.0283 20 Cl1 5.3960 -3.0361 -1.1187 Cl 1 <0> -0.1002 21 Cl2 6.9138 -0.8572 -2.3907 Cl 1 <0> -0.0768 22 H1 3.5044 -2.6288 0.6273 H 1 <0> 0.0753 23 H2 4.9097 -1.7140 1.2244 H 1 <0> 0.0784 24 H3 3.2833 -1.3584 1.8542 H 1 <0> 0.0869 25 H4 1.2344 -1.7053 -0.2848 H 1 <0> 0.1373 26 H5 -0.8755 -0.4464 -0.4211 H 1 <0> 0.1362 27 H6 1.2996 3.2260 -0.2027 H 1 <0> 0.1413 28 H7 3.4105 1.9689 -0.0660 H 1 <0> 0.1375 29 H8 -4.0956 2.2340 2.5507 H 1 <0> 0.1670 30 H9 -5.9993 3.9906 1.8283 H 1 <0> 0.1645 31 H10 -5.2744 5.0232 -0.4702 H 1 <0> 0.2178 32 H11 6.4217 -1.1441 -0.0616 H 1 <0> 0.1604 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 17 am 7 3 8 ar 8 3 4 ar 9 4 5 ar 10 4 25 1 11 5 6 ar 12 5 26 1 13 6 7 ar 14 6 9 1 15 7 8 ar 16 7 27 1 17 8 28 1 18 9 10 1 19 10 11 2 20 10 12 1 21 12 16 1 22 12 13 2 23 13 14 1 24 13 29 1 25 14 15 2 26 14 30 1 27 15 16 1 28 15 31 1 29 17 18 2 30 17 19 1 31 19 20 1 32 19 21 1 33 19 32 1 @MOLECULE ZINC00968273 54 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0762 1.3452 -0.3150 C.ar 1 <0> -0.1098 2 C2 1.2713 2.0393 -0.3470 C.ar 1 <0> -0.1122 3 C3 2.4688 1.3595 -0.2265 C.ar 1 <0> -0.1247 4 C4 2.4714 -0.0144 -0.0737 C.ar 1 <0> -0.1244 5 C5 1.2763 -0.7084 -0.0408 C.ar 1 <0> -0.1067 6 C6 0.0788 -0.0287 -0.1627 C.ar 1 <0> -0.1104 7 C7 3.7770 -0.7557 0.0566 C.3 1 <0> 0.1934 8 C8 4.1663 -0.8472 1.5335 C.3 1 <0> -0.1754 9 C9 4.2922 0.5619 2.1160 C.3 1 <0> -0.0183 10 N1 4.8004 0.4794 3.4918 N.4 1 <0> -0.3797 11 C10 3.8171 -0.2117 4.3344 C.3 1 <0> -0.0117 12 C11 4.3758 -0.3722 5.7499 C.3 1 <0> -0.1455 13 C12 4.6703 1.0114 6.3365 C.3 1 <0> -0.1395 14 C13 5.6396 1.7518 5.4105 C.3 1 <0> -0.1459 15 C14 5.0341 1.8336 4.0076 C.3 1 <0> -0.0078 16 C15 3.6229 -2.1650 -0.5185 C.3 1 <0> -0.0695 17 C16 4.9235 -2.9444 -0.3139 C.3 1 <0> -0.1134 18 C17 4.7694 -4.3538 -0.8890 C.3 1 <0> -0.1214 19 C18 4.4590 -4.2632 -2.3844 C.3 1 <0> -0.1230 20 C19 3.1584 -3.4839 -2.5891 C.3 1 <0> -0.1222 21 C20 3.3125 -2.0745 -2.0139 C.3 1 <0> -0.1104 22 O1 4.7953 -0.0567 -0.6620 O.3 1 <0> -0.5340 23 H1 -0.8596 1.8768 -0.4046 H 1 <0> 0.1279 24 H2 1.2693 3.1127 -0.4664 H 1 <0> 0.1271 25 H3 3.4025 1.9017 -0.2522 H 1 <0> 0.1173 26 H4 1.2783 -1.7818 0.0782 H 1 <0> 0.1281 27 H5 -0.8549 -0.5710 -0.1374 H 1 <0> 0.1286 28 H6 3.3994 -1.3982 2.0779 H 1 <0> 0.1002 29 H7 5.1207 -1.3654 1.6262 H 1 <0> 0.1036 30 H8 4.9830 1.1460 1.5079 H 1 <0> 0.1276 31 H9 3.3141 1.0430 2.1182 H 1 <0> 0.1348 32 H10 2.8971 0.3717 4.3714 H 1 <0> 0.1281 33 H11 3.6061 -1.1949 3.9139 H 1 <0> 0.1302 34 H12 3.6435 -0.8840 6.3743 H 1 <0> 0.1121 35 H13 5.2958 -0.9557 5.7140 H 1 <0> 0.0878 36 H14 3.7423 1.5769 6.4201 H 1 <0> 0.0817 37 H15 5.1212 0.9007 7.3227 H 1 <0> 0.0947 38 H16 5.8107 2.7583 5.7923 H 1 <0> 0.1126 39 H17 6.5858 1.2124 5.3676 H 1 <0> 0.0879 40 H18 5.7215 2.3604 3.3457 H 1 <0> 0.1299 41 H19 4.0881 2.3734 4.0515 H 1 <0> 0.1281 42 H20 2.8077 -2.6784 -0.0086 H 1 <0> 0.0861 43 H21 5.7387 -2.4310 -0.8237 H 1 <0> 0.0745 44 H22 5.1447 -3.0089 0.7515 H 1 <0> 0.0559 45 H23 5.6960 -4.9090 -0.7432 H 1 <0> 0.0650 46 H24 3.9542 -4.8671 -0.3791 H 1 <0> 0.0613 47 H25 5.2742 -3.7499 -2.8943 H 1 <0> 0.0637 48 H26 4.3492 -5.2673 -2.7942 H 1 <0> 0.0643 49 H27 2.9372 -3.4194 -3.6544 H 1 <0> 0.0658 50 H28 2.3431 -3.9973 -2.0792 H 1 <0> 0.0605 51 H29 2.3859 -1.5193 -2.1597 H 1 <0> 0.0639 52 H30 4.1277 -1.5612 -2.5238 H 1 <0> 0.0738 53 H31 4.9474 0.8461 -0.3505 H 1 <0> 0.3677 54 H32 5.6677 -0.0362 3.4986 H 1 <0> 0.4220 @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 16 1 15 7 22 1 16 8 9 1 17 8 28 1 18 8 29 1 19 9 10 1 20 9 30 1 21 9 31 1 22 10 15 1 23 10 11 1 24 10 54 1 25 11 12 1 26 11 32 1 27 11 33 1 28 12 13 1 29 12 34 1 30 12 35 1 31 13 14 1 32 13 36 1 33 13 37 1 34 14 15 1 35 14 38 1 36 14 39 1 37 15 40 1 38 15 41 1 39 16 21 1 40 16 17 1 41 16 42 1 42 17 18 1 43 17 43 1 44 17 44 1 45 18 19 1 46 18 45 1 47 18 46 1 48 19 20 1 49 19 47 1 50 19 48 1 51 20 21 1 52 20 49 1 53 20 50 1 54 21 51 1 55 21 52 1 56 22 53 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 ZINC00968266 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1095 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> -0.0986 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.1245 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1118 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1186 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.2284 8 C8 3.5540 -2.0499 0.6787 C.3 1 <0> -0.1414 9 C9 4.8892 -2.7968 0.6609 C.3 1 <0> -0.1495 10 C10 4.7319 -4.1396 1.3772 C.3 1 <0> -0.0106 11 N1 6.0139 -4.8567 1.3602 N.4 1 <0> -0.3818 12 C11 6.3706 -5.1855 -0.0252 C.3 1 <0> -0.0124 13 C12 7.7435 -5.8606 -0.0559 C.3 1 <0> -0.1456 14 C13 7.6940 -7.1439 0.7783 C.3 1 <0> -0.1392 15 C14 7.2488 -6.7984 2.2023 C.3 1 <0> -0.1464 16 C15 5.8943 -6.0885 2.1494 C.3 1 <0> -0.0068 17 C16 4.1347 -0.9452 -1.4641 C.ar 1 <0> -0.0763 18 C17 3.7398 -2.0966 -2.1193 C.ar 1 <0> -0.1214 19 C18 4.1282 -2.3151 -3.4278 C.ar 1 <0> -0.1216 20 C19 4.9112 -1.3819 -4.0813 C.ar 1 <0> -0.1126 21 C20 5.3053 -0.2301 -3.4264 C.ar 1 <0> -0.1168 22 C21 4.9133 -0.0097 -2.1193 C.ar 1 <0> -0.0890 23 O1 4.7035 0.0753 0.6296 O.3 1 <0> -0.5463 24 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1264 25 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1269 26 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1286 27 H4 1.2231 -1.7588 -0.0179 H 1 <0> 0.1198 28 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1255 29 H6 3.2476 -1.8777 1.7105 H 1 <0> 0.0844 30 H7 2.7970 -2.6467 0.1698 H 1 <0> 0.0890 31 H8 5.1955 -2.9691 -0.3709 H 1 <0> 0.0937 32 H9 5.6461 -2.2000 1.1699 H 1 <0> 0.0949 33 H10 4.4256 -3.9674 2.4090 H 1 <0> 0.1303 34 H11 3.9750 -4.7364 0.8683 H 1 <0> 0.1278 35 H12 5.6241 -5.8620 -0.4414 H 1 <0> 0.1277 36 H13 6.4023 -4.2716 -0.6184 H 1 <0> 0.1315 37 H14 8.0057 -6.1055 -1.0852 H 1 <0> 0.1115 38 H15 8.4908 -5.1848 0.3598 H 1 <0> 0.0873 39 H16 6.9837 -7.8407 0.3334 H 1 <0> 0.0814 40 H17 8.6840 -7.5989 0.8062 H 1 <0> 0.0940 41 H18 7.1575 -7.7137 2.7872 H 1 <0> 0.1118 42 H19 7.9859 -6.1421 2.6649 H 1 <0> 0.0874 43 H20 5.5743 -5.8414 3.1616 H 1 <0> 0.1293 44 H21 5.1580 -6.7458 1.6869 H 1 <0> 0.1275 45 H22 3.1280 -2.8257 -1.6087 H 1 <0> 0.1195 46 H23 3.8203 -3.2149 -3.9395 H 1 <0> 0.1246 47 H24 5.2153 -1.5529 -5.1034 H 1 <0> 0.1255 48 H25 5.9174 0.4988 -3.9369 H 1 <0> 0.1266 49 H26 5.2182 0.8920 -1.6088 H 1 <0> 0.1293 50 H27 4.4965 0.2677 1.5544 H 1 <0> 0.3840 51 H28 6.7313 -4.2706 1.7600 H 1 <0> 0.4223 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 26 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 27 1 12 6 28 1 13 7 8 1 14 7 17 1 15 7 23 1 16 8 9 1 17 8 29 1 18 8 30 1 19 9 10 1 20 9 31 1 21 9 32 1 22 10 11 1 23 10 33 1 24 10 34 1 25 11 16 1 26 11 12 1 27 11 51 1 28 12 13 1 29 12 35 1 30 12 36 1 31 13 14 1 32 13 37 1 33 13 38 1 34 14 15 1 35 14 39 1 36 14 40 1 37 15 16 1 38 15 41 1 39 15 42 1 40 16 43 1 41 16 44 1 42 17 22 ar 43 17 18 ar 44 18 19 ar 45 18 45 1 46 19 20 ar 47 19 46 1 48 20 21 ar 49 20 47 1 50 21 22 ar 51 21 48 1 52 22 49 1 53 23 50 1 @MOLECULE ZINC00389149 50 50 0 0 0 SMALL USER_CHARGES [4-(2-hydroxy-3-isopropylamino-propoxy)-2,3,6-trimethyl-phenyl] acetate @ATOM 1 C1 3.1702 -1.5404 -5.4775 C.3 1 <0> -0.1213 2 C2 2.4704 -2.3722 -4.4337 C.ar 1 <0> -0.0441 3 C3 1.8662 -1.7594 -3.3532 C.ar 1 <0> -0.2011 4 C4 1.2267 -2.5254 -2.3899 C.ar 1 <0> 0.1318 5 C5 1.1846 -3.9062 -2.5171 C.ar 1 <0> -0.1034 6 C6 1.7840 -4.5184 -3.6000 C.ar 1 <0> -0.0391 7 C7 2.4287 -3.7527 -4.5606 C.ar 1 <0> 0.0544 8 O1 3.0193 -4.3556 -5.6268 O.3 1 <0> -0.2874 9 C8 2.2623 -4.5380 -6.7204 C.2 1 <0> 0.4552 10 O2 1.1109 -4.1718 -6.7260 O.2 1 <0> -0.4954 11 C9 2.8486 -5.1994 -7.9409 C.3 1 <0> -0.1472 12 C10 1.7383 -6.0184 -3.7382 C.3 1 <0> -0.1259 13 C11 0.4844 -4.7381 -1.4736 C.3 1 <0> -0.1092 14 O3 0.6361 -1.9225 -1.3238 O.3 1 <0> -0.2949 15 C12 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.0277 16 C13 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0862 17 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1356 18 C14 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0386 19 C15 -0.7454 3.4674 1.2612 C.3 1 <0> 0.0273 20 C16 -1.9485 3.9687 0.4598 C.3 1 <0> -0.1850 21 C17 -0.8703 3.9327 2.7134 C.3 1 <0> -0.1860 22 O4 0.6932 -0.4774 1.1597 O.3 1 <0> -0.5432 23 H2 2.4609 -1.2647 -6.2579 H 1 <0> 0.0763 24 H3 3.5701 -0.6381 -5.0148 H 1 <0> 0.0734 25 H4 3.9856 -2.1166 -5.9146 H 1 <0> 0.0772 26 H5 1.8952 -0.6841 -3.2565 H 1 <0> 0.1314 27 H6 3.8900 -5.4581 -7.7491 H 1 <0> 0.0954 28 H7 2.2857 -6.1043 -8.1696 H 1 <0> 0.1108 29 H8 2.7943 -4.5143 -8.7869 H 1 <0> 0.1100 30 H9 0.8493 -6.3046 -4.3001 H 1 <0> 0.0791 31 H10 2.6280 -6.3619 -4.2660 H 1 <0> 0.0767 32 H11 1.7047 -6.4736 -2.7483 H 1 <0> 0.0829 33 H12 -0.5623 -4.8632 -1.7510 H 1 <0> 0.0725 34 H13 0.9621 -5.7156 -1.4075 H 1 <0> 0.0744 35 H14 0.5469 -4.2371 -0.5076 H 1 <0> 0.0720 36 H15 0.2444 -0.0644 -2.1377 H 1 <0> 0.0819 37 H16 1.7648 -0.1951 -1.2215 H 1 <0> 0.0772 38 H17 1.0039 1.9031 0.0027 H 1 <0> 0.1384 39 H18 -0.5459 1.8868 -0.8726 H 1 <0> 0.1447 40 H19 0.1715 3.8679 0.8290 H 1 <0> 0.1380 41 H20 -2.8654 3.5682 0.8921 H 1 <0> 0.0837 42 H21 -1.9775 5.0579 0.4911 H 1 <0> 0.1077 43 H22 -1.8595 3.6372 -0.5747 H 1 <0> 0.0795 44 H23 -0.0133 3.5755 3.2844 H 1 <0> 0.0827 45 H24 -0.8994 5.0219 2.7447 H 1 <0> 0.1079 46 H25 -1.7873 3.5322 3.1457 H 1 <0> 0.0832 47 H26 1.6114 -0.1800 1.2187 H 1 <0> 0.3900 48 N1 -0.7105 1.9931 1.2265 N.4 1 <0> -0.5130 49 H27 -0.2116 1.6466 2.0543 H 1 <0> 0.4367 50 H28 -1.6714 1.6314 1.2297 H 1 <0> 0.4332 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 26 1 9 4 5 ar 10 4 14 1 11 5 6 ar 12 5 13 1 13 6 7 ar 14 6 12 1 15 7 8 1 16 8 9 1 17 9 10 2 18 9 11 1 19 11 27 1 20 11 28 1 21 11 29 1 22 12 30 1 23 12 31 1 24 12 32 1 25 13 33 1 26 13 34 1 27 13 35 1 28 14 15 1 29 15 16 1 30 15 36 1 31 15 37 1 32 16 17 1 33 16 18 1 34 16 22 1 35 18 38 1 36 18 39 1 37 18 48 1 38 19 20 1 39 19 21 1 40 19 40 1 41 19 48 1 42 20 41 1 43 20 42 1 44 20 43 1 45 21 44 1 46 21 45 1 47 21 46 1 48 22 47 1 49 48 49 1 50 48 50 1 @MOLECULE ZINC00968257 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0532 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.3871 3 C2 -1.3761 -0.5125 0.0124 C.3 1 <0> -0.0473 4 C3 0.6897 -0.4778 -1.2066 C.3 1 <0> -0.0075 5 C4 2.1588 -0.0534 -1.1571 C.3 1 <0> -0.1202 6 C5 2.8641 -0.5394 -2.3970 C.2 1 <0> -0.1679 7 C6 3.5250 0.3270 -3.1738 C.2 1 <0> 0.0063 8 C7 3.5927 1.7771 -2.8453 C.ar 1 <0> -0.0588 9 C8 4.0673 2.1470 -1.5880 C.ar 1 <0> -0.1130 10 C9 4.1752 3.4781 -1.2462 C.ar 1 <0> -0.1230 11 C10 3.8096 4.4415 -2.1695 C.ar 1 <0> -0.1074 12 C11 3.3311 4.0773 -3.4068 C.ar 1 <0> -0.1261 13 C12 3.1954 2.7364 -3.7740 C.ar 1 <0> -0.0534 14 C13 2.5869 2.5170 -5.1377 C.3 1 <0> -0.0764 15 C14 2.3799 1.0595 -5.4939 C.3 1 <0> -0.0807 16 C15 3.6776 0.3005 -5.5991 C.ar 1 <0> -0.0737 17 C16 4.2334 -0.1117 -4.4047 C.ar 1 <0> -0.0690 18 C17 5.3905 -0.8775 -4.3777 C.ar 1 <0> -0.0956 19 C18 6.0025 -1.1900 -5.5806 C.ar 1 <0> -0.1191 20 C19 5.4694 -0.7426 -6.7762 C.ar 1 <0> -0.1081 21 C20 4.2868 0.0121 -6.7962 C.ar 1 <0> -0.1083 22 H1 1.0047 1.8421 0.0024 H 1 <0> 0.1238 23 H2 -0.5450 1.8259 -0.8730 H 1 <0> 0.1221 24 H3 -0.5280 1.8163 0.9069 H 1 <0> 0.1250 25 H4 -1.9033 -0.1515 -0.8706 H 1 <0> 0.1216 26 H5 -1.3613 -1.6024 0.0065 H 1 <0> 0.1236 27 H6 -1.8863 -0.1610 0.9092 H 1 <0> 0.1246 28 H7 0.6270 -1.5648 -1.2578 H 1 <0> 0.1321 29 H8 0.2158 -0.0447 -2.0875 H 1 <0> 0.1294 30 H9 2.2214 1.0336 -1.1059 H 1 <0> 0.0996 31 H10 2.6326 -0.4865 -0.2761 H 1 <0> 0.0954 32 H11 2.8363 -1.5868 -2.6585 H 1 <0> 0.1308 33 H12 4.3519 1.3857 -0.8767 H 1 <0> 0.1233 34 H13 4.5405 3.7651 -0.2712 H 1 <0> 0.1290 35 H14 3.9003 5.4876 -1.9168 H 1 <0> 0.1264 36 H15 3.0534 4.8470 -4.1116 H 1 <0> 0.1247 37 H16 1.6223 3.0233 -5.1729 H 1 <0> 0.0854 38 H17 3.2393 2.9678 -5.8855 H 1 <0> 0.0834 39 H18 1.7604 0.5939 -4.7274 H 1 <0> 0.0703 40 H19 1.8587 1.0007 -6.4494 H 1 <0> 0.0792 41 H20 5.8038 -1.2219 -3.4413 H 1 <0> 0.1267 42 H21 6.9025 -1.7870 -5.5850 H 1 <0> 0.1278 43 H22 5.9677 -0.9772 -7.7052 H 1 <0> 0.1274 44 H23 3.8663 0.3630 -7.7270 H 1 <0> 0.1314 45 H24 0.4901 -0.3383 0.8195 H 1 <0> 0.4266 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 4 1 7 2 45 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 6 1 15 5 30 1 16 5 31 1 17 6 7 2 18 6 32 1 19 7 17 1 20 7 8 1 21 8 13 ar 22 8 9 ar 23 9 10 ar 24 9 33 1 25 10 11 ar 26 10 34 1 27 11 12 ar 28 11 35 1 29 12 13 ar 30 12 36 1 31 13 14 1 32 14 15 1 33 14 37 1 34 14 38 1 35 15 16 1 36 15 39 1 37 15 40 1 38 16 21 ar 39 16 17 ar 40 17 18 ar 41 18 19 ar 42 18 41 1 43 19 20 ar 44 19 42 1 45 20 21 ar 46 20 43 1 47 21 44 1 @MOLECULE ZINC19796155 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0670 1.4396 -0.3852 C.3 1 <0> 0.0243 2 N1 -0.0229 -0.0169 -0.1987 N.3 1 <0> -0.5428 3 C2 0.3808 -0.6943 -1.4380 C.3 1 <0> 0.0399 4 C3 0.2401 -2.2095 -1.2572 C.3 1 <0> 0.1263 5 N2 0.9912 -2.6085 -0.0572 N.pl3 1 <0> -0.5953 6 C4 0.7394 -1.8803 1.1955 C.3 1 <0> 0.1122 7 C5 0.8604 -0.3781 0.9181 C.3 1 <0> 0.0393 8 C6 1.9051 -3.6365 -0.1053 C.2 1 <0> 0.5098 9 N3 2.1670 -4.1290 -1.2643 N.2 1 <0> -0.6041 10 C7 3.0130 -5.1503 -1.5719 C.ar 1 <0> 0.1655 11 C8 2.6280 -6.0848 -2.5372 C.ar 1 <0> -0.1058 12 C9 3.4872 -7.1047 -2.8991 C.ar 1 <0> -0.0230 13 C10 4.7348 -7.2069 -2.3106 C.ar 1 <0> -0.1209 14 C11 5.1212 -6.2977 -1.3402 C.ar 1 <0> -0.1017 15 C12 4.2618 -5.2835 -0.9546 C.ar 1 <0> 0.1117 16 N4 4.6314 -4.4326 0.1003 N.pl3 1 <0> -0.7261 17 C13 3.8434 -4.4184 1.2519 C.ar 1 <0> 0.2140 18 C14 2.4943 -4.0640 1.1729 C.ar 1 <0> -0.1453 19 C15 1.7072 -4.1133 2.3240 C.ar 1 <0> -0.0723 20 C16 2.2727 -4.4729 3.5311 C.ar 1 <0> -0.1389 21 C17 3.6189 -4.7825 3.6069 C.ar 1 <0> -0.0765 22 C18 4.3974 -4.7629 2.4751 C.ar 1 <0> -0.1433 23 Cl1 2.9987 -8.2627 -4.0966 Cl 1 <0> -0.0679 24 H1 0.9359 1.8090 -0.5992 H 1 <0> 0.0255 25 H2 -0.7279 1.6794 -1.2181 H 1 <0> 0.0711 26 H3 -0.4416 1.9111 0.5233 H 1 <0> 0.0709 27 H4 -0.2581 -0.3649 -2.2574 H 1 <0> 0.0878 28 H5 1.4186 -0.4499 -1.6647 H 1 <0> 0.0378 29 H6 -0.8117 -2.4673 -1.1334 H 1 <0> 0.0720 30 H7 0.6453 -2.7216 -2.1299 H 1 <0> 0.1060 31 H8 -0.2645 -2.1065 1.5551 H 1 <0> 0.0792 32 H9 1.4746 -2.1748 1.9444 H 1 <0> 0.0984 33 H10 1.8915 -0.1381 0.6586 H 1 <0> 0.0379 34 H11 0.5693 0.1807 1.8075 H 1 <0> 0.0892 35 H12 1.6558 -6.0097 -3.0016 H 1 <0> 0.1375 36 H13 5.4083 -7.9971 -2.6081 H 1 <0> 0.1357 37 H14 6.0961 -6.3802 -0.8829 H 1 <0> 0.1326 38 H15 5.4169 -3.8679 0.0299 H 1 <0> 0.4097 39 H16 0.6563 -3.8699 2.2709 H 1 <0> 0.1344 40 H17 1.6613 -4.5124 4.4205 H 1 <0> 0.1323 41 H18 4.0571 -5.0467 4.5580 H 1 <0> 0.1317 42 H19 5.4473 -5.0071 2.5424 H 1 <0> 0.1313 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 7 1 6 2 3 1 7 3 4 1 8 3 27 1 9 3 28 1 10 4 5 1 11 4 29 1 12 4 30 1 13 5 6 1 14 5 8 1 15 6 7 1 16 6 31 1 17 6 32 1 18 7 33 1 19 7 34 1 20 8 18 1 21 8 9 2 22 9 10 1 23 10 15 ar 24 10 11 ar 25 11 12 ar 26 11 35 1 27 12 13 ar 28 12 23 1 29 13 14 ar 30 13 36 1 31 14 15 ar 32 14 37 1 33 15 16 1 34 16 17 1 35 16 38 1 36 17 22 ar 37 17 18 ar 38 18 19 ar 39 19 20 ar 40 19 39 1 41 20 21 ar 42 20 40 1 43 21 22 ar 44 21 41 1 45 22 42 1 @MOLECULE ZINC00968256 29 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1205 2 C2 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0804 3 C3 2.1567 1.5485 1.2391 C.3 1 <0> -0.1205 4 C4 2.1775 0.0187 1.2307 C.3 1 <0> -0.0804 5 C5 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1205 6 C6 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0805 7 C7 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1271 8 C8 2.1536 0.0321 -1.2676 C.3 1 <0> 0.0599 9 C9 2.1328 1.5619 -1.2592 C.3 1 <0> -0.1271 10 C10 2.8936 -0.4747 -0.0281 C.3 1 <0> -0.1271 11 N1 2.8412 -0.4417 -2.4763 N.4 1 <0> -0.6350 12 H1 -0.5289 1.8773 0.9072 H 1 <0> 0.0806 13 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0714 14 H3 1.4019 3.1452 0.0056 H 1 <0> 0.0930 15 H4 3.1793 1.9258 1.2314 H 1 <0> 0.0714 16 H5 1.6465 1.9000 2.1359 H 1 <0> 0.0806 17 H6 2.7046 -0.3424 2.1137 H 1 <0> 0.0930 18 H7 0.7568 -1.6008 1.2355 H 1 <0> 0.0714 19 H8 0.2319 -0.1594 2.1383 H 1 <0> 0.0805 20 H9 -1.0205 -0.3814 0.0098 H 1 <0> 0.0930 21 H10 0.7330 -1.5874 -1.2628 H 1 <0> 0.0873 22 H11 0.1910 -0.1364 -2.1398 H 1 <0> 0.0873 23 H12 1.6057 1.9230 -2.1423 H 1 <0> 0.0873 24 H13 3.1554 1.9392 -1.2670 H 1 <0> 0.0873 25 H14 3.9162 -0.0975 -0.0359 H 1 <0> 0.0873 26 H15 2.9084 -1.5646 -0.0341 H 1 <0> 0.0873 27 H16 2.3532 -0.1074 -3.2937 H 1 <0> 0.4336 28 H17 3.7878 -0.0924 -2.4834 H 1 <0> 0.4336 29 H18 2.8549 -1.4505 -2.4818 H 1 <0> 0.4336 @BOND 1 1 6 1 2 1 2 1 3 1 12 1 4 1 13 1 5 2 9 1 6 2 3 1 7 2 14 1 8 3 4 1 9 3 15 1 10 3 16 1 11 4 10 1 12 4 5 1 13 4 17 1 14 5 6 1 15 5 18 1 16 5 19 1 17 6 7 1 18 6 20 1 19 7 8 1 20 7 21 1 21 7 22 1 22 8 9 1 23 8 10 1 24 8 11 1 25 9 23 1 26 9 24 1 27 10 25 1 28 10 26 1 29 11 27 1 30 11 28 1 31 11 29 1 @MOLECULE ZINC00968255 53 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3753 1.5283 -1.2809 C.3 1 <0> -0.1558 2 C2 -0.3588 -0.0015 -1.2969 C.3 1 <0> -0.1101 3 C3 -1.5920 -0.5325 -0.5632 C.3 1 <0> -0.1407 4 C4 -1.5758 -2.0394 -0.5790 C.2 1 <0> 0.5157 5 O1 -0.6673 -2.6304 -1.1236 O.2 1 <0> -0.5220 6 N1 -2.5708 -2.7302 0.0119 N.am 1 <0> -0.6766 7 C5 -2.6076 -4.1276 -0.0857 C.ar 1 <0> 0.1066 8 C6 -1.4206 -4.8544 -0.0889 C.ar 1 <0> -0.0464 9 C7 -1.4451 -6.2308 -0.1841 C.ar 1 <0> -0.2044 10 C8 -2.6552 -6.9019 -0.2780 C.ar 1 <0> 0.1619 11 C9 -3.8575 -6.1765 -0.2754 C.ar 1 <0> -0.1789 12 C10 -3.8232 -4.7808 -0.1727 C.ar 1 <0> -0.0626 13 C11 -5.1430 -6.8781 -0.3747 C.2 1 <0> 0.3953 14 O2 -5.1688 -8.0879 -0.4594 O.2 1 <0> -0.4416 15 C12 -6.4308 -6.0954 -0.3716 C.3 1 <0> -0.2028 16 O3 -2.6771 -8.2550 -0.3724 O.3 1 <0> -0.2708 17 C13 -1.4156 -8.9261 -0.3693 C.3 1 <0> 0.0225 18 C14 -1.6404 -10.4353 -0.4825 C.3 1 <0> 0.0886 19 H1 -2.2435 -10.6476 -1.3653 H 1 <0> 0.1351 20 C15 -0.2902 -11.1443 -0.6047 C.3 1 <0> -0.0455 21 N2 -0.5093 -12.5788 -0.8333 N.4 1 <0> -0.5023 22 C16 0.7871 -13.2596 -0.9506 C.3 1 <0> 0.0240 23 C17 0.5623 -14.7688 -1.0638 C.3 1 <0> -0.1851 24 C18 1.5157 -12.7575 -2.1988 C.3 1 <0> -0.1868 25 O4 -2.3209 -10.9042 0.6833 O.3 1 <0> -0.5388 26 H2 0.5032 1.9066 -1.8036 H 1 <0> 0.0611 27 H3 -1.2764 1.8872 -1.7781 H 1 <0> 0.0566 28 H4 -0.3643 1.8810 -0.2496 H 1 <0> 0.0565 29 H5 -0.3698 -0.3542 -2.3282 H 1 <0> 0.0702 30 H6 0.5423 -0.3604 -0.7998 H 1 <0> 0.0699 31 H7 -1.5810 -0.1798 0.4681 H 1 <0> 0.0999 32 H8 -2.4931 -0.1736 -1.0604 H 1 <0> 0.1004 33 H9 -3.2614 -2.2601 0.5048 H 1 <0> 0.4156 34 H10 -0.4747 -4.3381 -0.0169 H 1 <0> 0.1499 35 H11 -0.5194 -6.7870 -0.1859 H 1 <0> 0.1346 36 H12 -4.7435 -4.2155 -0.1659 H 1 <0> 0.1493 37 H13 -6.2091 -5.0313 -0.2893 H 1 <0> 0.0813 38 H14 -6.9723 -6.2830 -1.2988 H 1 <0> 0.0969 39 H15 -7.0425 -6.4056 0.4756 H 1 <0> 0.0973 40 H16 -0.8195 -8.5832 -1.2151 H 1 <0> 0.0824 41 H17 -0.8891 -8.7059 0.5593 H 1 <0> 0.0781 42 H18 0.2665 -10.7239 -1.4422 H 1 <0> 0.1465 43 H19 0.2777 -11.0056 0.3153 H 1 <0> 0.1398 44 H20 -1.0246 -12.9680 -0.0580 H 1 <0> 0.4339 45 H21 1.3902 -13.0473 -0.0679 H 1 <0> 0.1391 46 H22 -0.0408 -14.9811 -1.9466 H 1 <0> 0.0829 47 H23 1.5242 -15.2739 -1.1509 H 1 <0> 0.1080 48 H24 0.0432 -15.1265 -0.1746 H 1 <0> 0.0831 49 H25 1.6759 -11.6824 -2.1182 H 1 <0> 0.0802 50 H26 2.4777 -13.2627 -2.2859 H 1 <0> 0.1078 51 H27 0.9126 -12.9698 -3.0816 H 1 <0> 0.0835 52 H28 -1.8410 -10.7483 1.5082 H 1 <0> 0.3881 53 H29 -1.0349 -12.7073 -1.6849 H 1 <0> 0.4286 @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 2 12 4 6 am 13 6 7 1 14 6 33 1 15 7 12 ar 16 7 8 ar 17 8 9 ar 18 8 34 1 19 9 10 ar 20 9 35 1 21 10 11 ar 22 10 16 1 23 11 12 ar 24 11 13 1 25 12 36 1 26 13 14 2 27 13 15 1 28 15 37 1 29 15 38 1 30 15 39 1 31 16 17 1 32 17 18 1 33 17 40 1 34 17 41 1 35 18 19 1 36 18 20 1 37 18 25 1 38 20 21 1 39 20 42 1 40 20 43 1 41 21 22 1 42 21 44 1 43 21 53 1 44 22 23 1 45 22 24 1 46 22 45 1 47 23 46 1 48 23 47 1 49 23 48 1 50 24 49 1 51 24 50 1 52 24 51 1 53 25 52 1 @MOLECULE ZINC00967787 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0034 1.5030 0.0089 C.3 1 <0> -0.1292 2 C2 0.0168 -0.0039 0.0006 C.ar 1 <0> -0.0092 3 C3 -0.0920 -0.6994 -1.2063 C.ar 1 <0> -0.1703 4 C4 -0.0732 -2.1059 -1.2196 C.ar 1 <0> 0.2145 5 C5 0.0552 -2.7941 -0.0188 C.ar 1 <0> -0.1640 6 C6 0.1626 -2.0910 1.1701 C.ar 1 <0> 0.1714 7 C7 0.1472 -0.6935 1.1723 C.ar 1 <0> 0.0284 8 F1 0.2581 -0.0217 2.3392 F 1 <0> -0.1428 9 N1 0.2912 -2.7823 2.3722 N.pl3 1 <0> -0.6712 10 C8 -0.8946 -3.1811 3.1460 C.3 1 <0> 0.1183 11 C9 -0.7033 -2.7267 4.5968 C.3 1 <0> -0.0239 12 N2 0.5642 -3.2594 5.1124 N.4 1 <0> -0.5000 13 C10 1.6896 -2.6827 4.3661 C.3 1 <0> 0.0079 14 H1 1.6376 -1.5950 4.4132 H 1 <0> 0.1425 15 C11 1.6166 -3.1399 2.9011 C.3 1 <0> 0.1254 16 C12 3.0071 -3.1576 4.9821 C.3 1 <0> -0.1799 17 N3 -0.1815 -2.7926 -2.4110 N.pl3 1 <0> -0.4641 18 C13 -0.3075 -2.1780 -3.5931 C.2 1 <0> 0.1397 19 C14 -0.3380 -0.8012 -3.7066 C.2 1 <0> -0.2804 20 C15 -0.2286 0.0162 -2.4859 C.2 1 <0> 0.4116 21 O1 -0.2503 1.2339 -2.5331 O.2 1 <0> -0.4316 22 C16 -0.4764 -0.1644 -5.0202 C.2 1 <0> 0.5343 23 O2 -0.5661 -0.8535 -6.0280 O.co2 1 <0> -0.6970 24 O3 -0.5023 1.0562 -5.1090 O.co2 1 <0> -0.6586 25 C17 -0.1571 -4.2571 -2.3811 C.3 1 <0> 0.0403 26 C18 0.0507 -4.9874 -3.7093 C.3 1 <0> -0.1778 27 C19 -1.3242 -4.9966 -3.0383 C.3 1 <0> -0.1809 28 H2 0.9949 1.8810 -0.2117 H 1 <0> 0.0839 29 H3 -0.7026 1.8611 -0.7468 H 1 <0> 0.1088 30 H4 -0.3171 1.8568 0.9910 H 1 <0> 0.0629 31 H5 0.0709 -3.8740 -0.0126 H 1 <0> 0.1411 32 H6 -1.7819 -2.7061 2.7274 H 1 <0> 0.1178 33 H7 -1.0058 -4.2650 3.1133 H 1 <0> 0.0810 34 H8 -0.6829 -1.6377 4.6369 H 1 <0> 0.1344 35 H9 -1.5278 -3.0976 5.2056 H 1 <0> 0.1396 36 H10 0.6541 -3.0237 6.0894 H 1 <0> 0.4270 37 H11 1.7546 -4.2196 2.8441 H 1 <0> 0.0814 38 H12 2.3903 -2.6376 2.3205 H 1 <0> 0.1162 39 H13 3.0592 -4.2453 4.9348 H 1 <0> 0.0817 40 H14 3.8424 -2.7294 4.4281 H 1 <0> 0.1076 41 H15 3.0584 -2.8363 6.0225 H 1 <0> 0.0832 42 H16 -0.3877 -2.7777 -4.4877 H 1 <0> 0.1733 43 H17 0.2815 -4.7018 -1.4878 H 1 <0> 0.1391 44 H18 0.1693 -4.3783 -4.6055 H 1 <0> 0.1158 45 H19 0.6264 -5.9128 -3.6901 H 1 <0> 0.1127 46 H20 -1.6531 -5.9281 -2.5775 H 1 <0> 0.1086 47 H21 -2.1102 -4.3936 -3.4928 H 1 <0> 0.1073 48 H22 0.5727 -4.2631 5.0089 H 1 <0> 0.4233 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 7 ar 6 2 3 ar 7 3 20 1 8 3 4 ar 9 4 5 ar 10 4 17 1 11 5 6 ar 12 5 31 1 13 6 7 ar 14 6 9 1 15 7 8 1 16 9 15 1 17 9 10 1 18 10 11 1 19 10 32 1 20 10 33 1 21 11 12 1 22 11 34 1 23 11 35 1 24 12 13 1 25 12 36 1 26 12 48 1 27 13 14 1 28 13 15 1 29 13 16 1 30 15 37 1 31 15 38 1 32 16 39 1 33 16 40 1 34 16 41 1 35 17 18 1 36 17 25 1 37 18 19 2 38 18 42 1 39 19 20 1 40 19 22 1 41 20 21 2 42 22 23 2 43 22 24 1 44 25 27 1 45 25 26 1 46 25 43 1 47 26 27 1 48 26 44 1 49 26 45 1 50 27 46 1 51 27 47 1 @MOLECULE ZINC03978083 87 93 0 0 0 SMALL USER_CHARGES dimethoxy-trimethyl-BLAHdiol @ATOM 1 C1 -0.0415 12.4502 3.6774 C.3 1 <0> -0.0505 2 C2 1.2201 13.6546 2.0577 C.3 1 <0> -0.0050 3 C3 2.6133 14.0835 1.6120 C.3 1 <0> -0.1036 4 C4 3.5806 12.9382 1.5903 C.ar 1 <0> -0.0707 5 C5 4.8518 13.1407 1.0756 C.ar 1 <0> -0.1671 6 C6 5.7437 12.0981 0.9846 C.ar 1 <0> 0.1294 7 C7 5.3950 10.8016 1.4174 C.ar 1 <0> 0.2168 8 C8 4.1325 10.6176 1.9562 C.ar 1 <0> -0.1537 9 C9 3.2399 11.6760 2.0415 C.ar 1 <0> -0.1248 10 C10 1.8694 11.4386 2.6194 C.3 1 <0> 0.0942 11 H1 1.9514 10.7054 3.4188 H 1 <0> 0.1418 12 C11 0.9415 10.9363 1.5188 C.3 1 <0> -0.1063 13 C12 1.4395 9.5679 1.1030 C.ar 1 <0> -0.0968 14 C13 1.6612 8.6147 2.0807 C.ar 1 <0> -0.0977 15 C14 2.1859 7.3881 1.7356 C.ar 1 <0> -0.1692 16 C15 2.4903 7.1165 0.4091 C.ar 1 <0> 0.1463 17 C16 2.2208 8.0713 -0.5713 C.ar 1 <0> -0.1149 18 C17 1.6970 9.2966 -0.2230 C.ar 1 <0> -0.0699 19 O1 3.0155 5.9593 0.0298 O.3 1 <0> -0.2897 20 C18 2.6574 4.6904 0.1608 C.ar 1 <0> 0.1978 21 C19 3.7110 3.7568 0.1819 C.ar 1 <0> -0.1817 22 C20 3.4071 2.4185 0.2130 C.ar 1 <0> -0.0133 23 C21 2.1001 1.9831 0.3321 C.ar 1 <0> -0.2156 24 C22 1.0651 2.9016 0.3646 C.ar 1 <0> 0.1729 25 C23 1.3506 4.2591 0.2443 C.ar 1 <0> 0.0085 26 O2 0.3313 5.1617 0.2066 O.3 1 <0> -0.4656 27 O3 -0.2185 2.4800 0.4909 O.3 1 <0> -0.2931 28 C24 -0.4302 1.0718 0.6095 C.3 1 <0> 0.0185 29 C25 4.5277 1.4111 0.1175 C.3 1 <0> -0.1053 30 C26 5.6246 2.0740 -0.7194 C.3 1 <0> -0.0048 31 N1 6.1286 3.2693 -0.0253 N.4 1 <0> -0.2564 32 C27 5.1305 4.2919 0.1698 C.3 1 <0> 0.1063 33 H2 5.1932 5.0047 -0.6783 H 1 <0> 0.1452 34 C28 5.2956 5.1019 1.4499 C.3 1 <0> -0.1034 35 C29 6.2873 6.2304 1.3733 C.ar 1 <0> -0.0595 36 C30 7.6471 6.0008 1.3989 C.ar 1 <0> -0.1541 37 C31 8.5309 7.0670 1.3243 C.ar 1 <0> -0.0960 38 C32 8.0586 8.3600 1.2646 C.ar 1 <0> 0.0905 39 C33 6.6692 8.6168 1.2884 C.ar 1 <0> 0.2182 40 C34 5.8097 7.5340 1.3189 C.ar 1 <0> -0.1953 41 O4 6.3087 9.8770 1.2673 O.3 1 <0> -0.3438 42 O5 8.9309 9.4025 1.1894 O.3 1 <0> -0.4754 43 C35 7.1920 3.8283 -0.8987 C.3 1 <0> -0.0601 44 C36 6.7691 2.8246 1.2181 C.3 1 <0> -0.0658 45 O6 6.9903 12.3135 0.4769 O.3 1 <0> -0.2893 46 C37 7.3000 13.6448 0.0602 C.3 1 <0> 0.0183 47 H3 -0.0382 11.6480 4.4153 H 1 <0> 0.1272 48 H4 -0.4556 13.3538 4.1249 H 1 <0> 0.1334 49 H5 -0.6510 12.1556 2.8232 H 1 <0> 0.1207 50 H6 0.6645 14.5235 2.4119 H 1 <0> 0.1393 51 H7 0.6859 13.1667 1.2604 H 1 <0> 0.1314 52 H8 2.9809 14.8513 2.2939 H 1 <0> 0.1085 53 H9 2.5467 14.5057 0.6088 H 1 <0> 0.1240 54 H10 5.1406 14.1252 0.7431 H 1 <0> 0.1516 55 H11 3.8369 9.6386 2.3013 H 1 <0> 0.1387 56 H12 0.9997 11.5922 0.6473 H 1 <0> 0.1059 57 H13 -0.0855 10.8256 1.8409 H 1 <0> 0.1134 58 H14 1.4294 8.8332 3.1118 H 1 <0> 0.1327 59 H15 2.3611 6.6403 2.4958 H 1 <0> 0.1318 60 H16 2.4152 7.8498 -1.6103 H 1 <0> 0.1396 61 H17 1.5062 10.0362 -0.9843 H 1 <0> 0.1398 62 H18 1.8840 0.9220 0.3975 H 1 <0> 0.1522 63 H19 0.0676 5.4939 1.0756 H 1 <0> 0.3828 64 H20 0.0886 0.6995 1.4928 H 1 <0> 0.0646 65 H21 -1.4975 0.8714 0.7035 H 1 <0> 0.1150 66 H22 -0.0431 0.5703 -0.2775 H 1 <0> 0.0659 67 H23 4.1636 0.5237 -0.4060 H 1 <0> 0.1275 68 H24 4.8712 1.1299 1.1008 H 1 <0> 0.1142 69 H25 5.2237 2.3646 -1.6920 H 1 <0> 0.1330 70 H26 6.4495 1.3705 -0.8644 H 1 <0> 0.1423 71 H27 5.4652 4.5011 2.3330 H 1 <0> 0.1065 72 H28 4.3097 5.5855 1.6516 H 1 <0> 0.1031 73 H29 8.0538 5.0057 1.4738 H 1 <0> 0.1324 74 H30 9.5968 6.8741 1.3104 H 1 <0> 0.1509 75 H31 4.7440 7.7029 1.3064 H 1 <0> 0.1295 76 H32 9.2062 9.7479 2.0496 H 1 <0> 0.3952 77 H33 7.6352 4.7008 -0.4185 H 1 <0> 0.1263 78 H34 7.9614 3.0739 -1.0627 H 1 <0> 0.1300 79 H35 6.7599 4.1206 -1.8557 H 1 <0> 0.1238 80 H36 6.0344 2.3186 1.8445 H 1 <0> 0.1233 81 H37 7.5812 2.1366 0.9826 H 1 <0> 0.1324 82 H38 7.1675 3.6882 1.7506 H 1 <0> 0.1256 83 H39 8.3200 13.6777 -0.3226 H 1 <0> 0.1131 84 H40 6.6075 13.9504 -0.7242 H 1 <0> 0.0613 85 H41 7.2086 14.3219 0.9095 H 1 <0> 0.0618 86 N2 1.3268 12.6990 3.1646 N.4 1 <0> -0.3935 87 H42 1.9331 13.0640 3.9086 H 1 <0> 0.4369 @BOND 1 1 47 1 2 1 48 1 3 1 49 1 4 1 86 1 5 2 3 1 6 2 50 1 7 2 51 1 8 2 86 1 9 3 4 1 10 3 52 1 11 3 53 1 12 4 9 ar 13 4 5 ar 14 5 6 ar 15 5 54 1 16 6 7 ar 17 6 45 1 18 7 41 1 19 7 8 ar 20 8 9 ar 21 8 55 1 22 9 10 1 23 10 11 1 24 10 12 1 25 10 86 1 26 12 13 1 27 12 56 1 28 12 57 1 29 13 18 ar 30 13 14 ar 31 14 15 ar 32 14 58 1 33 15 16 ar 34 15 59 1 35 16 17 ar 36 16 19 1 37 17 18 ar 38 17 60 1 39 18 61 1 40 19 20 1 41 20 25 ar 42 20 21 ar 43 21 32 1 44 21 22 ar 45 22 23 ar 46 22 29 1 47 23 24 ar 48 23 62 1 49 24 25 ar 50 24 27 1 51 25 26 1 52 26 63 1 53 27 28 1 54 28 64 1 55 28 65 1 56 28 66 1 57 29 30 1 58 29 67 1 59 29 68 1 60 30 31 1 61 30 69 1 62 30 70 1 63 31 32 1 64 31 43 1 65 31 44 1 66 32 33 1 67 32 34 1 68 34 35 1 69 34 71 1 70 34 72 1 71 35 40 ar 72 35 36 ar 73 36 37 ar 74 36 73 1 75 37 38 ar 76 37 74 1 77 38 39 ar 78 38 42 1 79 39 40 ar 80 39 41 1 81 40 75 1 82 42 76 1 83 43 77 1 84 43 78 1 85 43 79 1 86 44 80 1 87 44 81 1 88 44 82 1 89 45 46 1 90 46 83 1 91 46 84 1 92 46 85 1 93 86 87 1 @MOLECULE ZINC03830910 33 34 0 0 0 SMALL USER_CHARGES (5S)-5-(1-cyclohexenyl)-1,5-dimethyl-hexahydropyrimidine-2,4,6-trione @ATOM 1 C1 2.0930 1.6092 1.2271 C.3 1 <0> -0.1365 2 C2 1.2719 2.0124 0.0007 C.3 1 <0> -0.0772 3 C3 1.1190 3.5216 0.0103 C.2 1 <0> 0.5468 4 O1 2.0869 4.2516 0.0046 O.2 1 <0> -0.4606 5 N1 -0.1348 4.0217 0.0250 N.am 1 <0> -0.6822 6 C4 -1.2132 3.2298 0.0315 C.2 1 <0> 0.7124 7 O2 -2.3041 3.7642 0.0452 O.2 1 <0> -0.5234 8 N2 -1.1780 1.8924 0.0178 N.am 1 <0> -0.5665 9 C5 -0.0144 1.2081 0.0087 C.2 1 <0> 0.5419 10 O3 0.0021 -0.0041 0.0020 O.2 1 <0> -0.4591 11 C6 -2.4399 1.1483 0.0190 C.3 1 <0> 0.0696 12 C7 2.0550 1.6323 -1.2295 C.2 1 <0> -0.1197 13 C8 1.5448 0.7470 -2.0242 C.2 1 <0> -0.1362 14 C9 2.2092 0.2613 -3.2791 C.3 1 <0> -0.0926 15 C10 3.3162 1.2309 -3.6986 C.3 1 <0> -0.1258 16 C11 4.2005 1.5151 -2.4779 C.3 1 <0> -0.1200 17 C12 3.3749 2.3081 -1.4601 C.3 1 <0> -0.0746 18 H1 3.0328 2.1806 1.2431 H 1 <0> 0.0925 19 H2 2.3185 0.5336 1.1799 H 1 <0> 0.0908 20 H3 1.5179 1.8235 2.1400 H 1 <0> 0.0679 21 H4 -0.2927 5.1103 0.0320 H 1 <0> 0.4661 22 H5 -2.2290 0.0688 0.0067 H 1 <0> 0.1047 23 H6 -3.0253 1.4178 -0.8725 H 1 <0> 0.0850 24 H7 -3.0129 1.3997 0.9237 H 1 <0> 0.0852 25 H8 0.5649 0.3024 -1.7957 H 1 <0> 0.1201 26 H9 2.6480 -0.7316 -3.1010 H 1 <0> 0.0821 27 H10 1.4644 0.1937 -4.0858 H 1 <0> 0.0762 28 H11 3.9169 0.7768 -4.5005 H 1 <0> 0.0689 29 H12 2.8659 2.1662 -4.0626 H 1 <0> 0.0641 30 H13 4.5318 0.5639 -2.0358 H 1 <0> 0.0673 31 H14 5.0784 2.1002 -2.7893 H 1 <0> 0.0708 32 H15 3.2042 3.3239 -1.8462 H 1 <0> 0.0810 33 H16 3.9286 2.3647 -0.5113 H 1 <0> 0.0809 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 9 1 6 2 3 1 7 2 12 1 8 3 4 2 9 3 5 am 10 5 6 am 11 5 21 1 12 6 7 2 13 6 8 am 14 8 9 am 15 8 11 1 16 9 10 2 17 11 22 1 18 11 23 1 19 11 24 1 20 12 17 1 21 12 13 2 22 13 14 1 23 13 25 1 24 14 15 1 25 14 26 1 26 14 27 1 27 15 16 1 28 15 28 1 29 15 29 1 30 16 17 1 31 16 30 1 32 16 31 1 33 17 32 1 34 17 33 1 @MOLECULE ZINC03651680 31 31 0 0 0 SMALL USER_CHARGES 5-ethyl-5-sec-butyl-hexahydropyrimidine-2,4,6-trione @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1502 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1323 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0736 4 H1 -1.9701 -0.1109 0.8621 H 1 <0> 0.1029 5 C4 -2.1352 -0.1312 -1.2857 C.3 1 <0> -0.1668 6 C5 -1.4133 -2.0590 0.1302 C.3 1 <0> -0.1113 7 C6 -0.8625 -2.4201 1.4968 C.2 1 <0> 0.5440 8 O1 -1.3927 -2.0248 2.5128 O.2 1 <0> -0.4602 9 N1 0.2402 -3.1977 1.5396 N.am 1 <0> -0.6679 10 C7 0.8371 -3.6421 0.4277 C.2 1 <0> 0.7174 11 O2 1.8249 -4.3372 0.5583 O.2 1 <0> -0.5234 12 N2 0.4260 -3.3765 -0.8174 N.am 1 <0> -0.6676 13 C8 -0.6607 -2.6145 -1.0641 C.2 1 <0> 0.5440 14 O3 -1.0219 -2.3829 -2.1979 O.2 1 <0> -0.4550 15 C9 -2.8578 -2.5579 0.0567 C.3 1 <0> -0.1112 16 C10 -2.8769 -4.0835 0.1710 C.3 1 <0> -0.1668 17 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0587 18 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0632 19 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0593 20 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0639 21 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0585 22 H7 -3.1578 -0.5085 -1.2779 H 1 <0> 0.0654 23 H8 -2.1495 0.9555 -1.3693 H 1 <0> 0.0674 24 H9 -1.5984 -0.5539 -2.1349 H 1 <0> 0.0846 25 H10 0.6104 -3.4420 2.4022 H 1 <0> 0.4359 26 H11 0.9234 -3.7428 -1.5653 H 1 <0> 0.4358 27 H12 -3.4338 -2.1250 0.8746 H 1 <0> 0.0967 28 H13 -3.2973 -2.2593 -0.8951 H 1 <0> 0.1016 29 H14 -2.3009 -4.5164 -0.6469 H 1 <0> 0.0550 30 H15 -2.4374 -4.3820 1.1228 H 1 <0> 0.0543 31 H16 -3.9060 -4.4389 0.1186 H 1 <0> 0.0773 @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 5 1 10 3 6 1 11 5 22 1 12 5 23 1 13 5 24 1 14 6 13 1 15 6 7 1 16 6 15 1 17 7 8 2 18 7 9 am 19 9 10 am 20 9 25 1 21 10 11 2 22 10 12 am 23 12 13 am 24 12 26 1 25 13 14 2 26 15 16 1 27 15 27 1 28 15 28 1 29 16 29 1 30 16 30 1 31 16 31 1 @MOLECULE ZINC00967917 42 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0638 1.5723 -0.5203 C.3 1 <0> -0.1851 2 C2 -0.0284 0.0431 -0.5544 C.3 1 <0> 0.0238 3 C3 0.8896 -0.4707 0.5565 C.3 1 <0> -0.1866 4 N1 -1.3849 -0.4828 -0.3511 N.4 1 <0> -0.5018 5 C4 -1.3715 -1.9439 -0.5027 C.3 1 <0> -0.0461 6 C5 -2.7843 -2.4916 -0.2909 C.3 1 <0> 0.0868 7 H1 -3.4573 -2.0559 -1.0293 H 1 <0> 0.1354 8 C6 -2.7703 -4.0134 -0.4488 C.3 1 <0> 0.0294 9 O1 -4.1066 -4.5131 -0.3668 O.3 1 <0> -0.3018 10 C7 -4.2715 -5.8572 -0.4885 C.ar 1 <0> 0.1023 11 C8 -3.1683 -6.6768 -0.6772 C.ar 1 <0> -0.1864 12 C9 -3.3351 -8.0420 -0.8009 C.ar 1 <0> -0.0818 13 C10 -4.6074 -8.5943 -0.7364 C.ar 1 <0> 0.1200 14 C11 -5.7111 -7.7734 -0.5476 C.ar 1 <0> -0.1035 15 C12 -5.5424 -6.4090 -0.4183 C.ar 1 <0> -0.1218 16 N2 -4.7774 -9.9793 -0.8624 N.am 1 <0> -0.6752 17 C13 -3.8348 -10.8196 -0.3913 C.2 1 <0> 0.5128 18 O2 -2.8864 -10.3825 0.2258 O.2 1 <0> -0.5288 19 C14 -3.9590 -12.3021 -0.6313 C.3 1 <0> -0.1721 20 O3 -3.2345 -2.1531 1.0224 O.3 1 <0> -0.5436 21 H2 0.9427 1.9625 -0.6712 H 1 <0> 0.1081 22 H3 -0.7178 1.9383 -1.3118 H 1 <0> 0.0830 23 H4 -0.4416 1.9055 0.4463 H 1 <0> 0.0828 24 H5 0.3494 -0.2901 -1.5211 H 1 <0> 0.1397 25 H6 1.8961 -0.0805 0.4056 H 1 <0> 0.1079 26 H7 0.5118 -0.1375 1.5231 H 1 <0> 0.0834 27 H8 0.9148 -1.5601 0.5322 H 1 <0> 0.0798 28 H9 -1.7028 -0.2438 0.5762 H 1 <0> 0.4313 29 H10 -1.0280 -2.2021 -1.5044 H 1 <0> 0.1466 30 H11 -0.6984 -2.3796 0.2357 H 1 <0> 0.1404 31 H12 -2.3437 -4.2743 -1.4173 H 1 <0> 0.0812 32 H13 -2.1677 -4.4555 0.3446 H 1 <0> 0.0764 33 H14 -2.1788 -6.2471 -0.7277 H 1 <0> 0.1273 34 H15 -2.4762 -8.6799 -0.9482 H 1 <0> 0.1396 35 H16 -6.7011 -8.2023 -0.4977 H 1 <0> 0.1384 36 H17 -6.4004 -5.7708 -0.2670 H 1 <0> 0.1383 37 H18 -5.5735 -10.3335 -1.2886 H 1 <0> 0.4147 38 H19 -4.8678 -12.5035 -1.1984 H 1 <0> 0.0808 39 H20 -3.0941 -12.6527 -1.1945 H 1 <0> 0.1019 40 H21 -4.0049 -12.8225 0.3254 H 1 <0> 0.1018 41 H22 -2.6814 -2.5085 1.7315 H 1 <0> 0.3900 42 H23 -2.0079 -0.0795 -1.0346 H 1 <0> 0.4306 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 24 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 42 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 8 1 19 6 20 1 20 8 9 1 21 8 31 1 22 8 32 1 23 9 10 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 33 1 28 12 13 ar 29 12 34 1 30 13 14 ar 31 13 16 1 32 14 15 ar 33 14 35 1 34 15 36 1 35 16 17 am 36 16 37 1 37 17 18 2 38 17 19 1 39 19 38 1 40 19 39 1 41 19 40 1 42 20 41 1 @MOLECULE ZINC05065159 38 40 0 0 0 SMALL USER_CHARGES N-ethyl-3-phenyl-norbornan-2-amine @ATOM 1 C1 0.9752 3.6085 -4.0361 C.3 1 <0> -0.1875 2 C2 -0.3392 3.6708 -3.2554 C.3 1 <0> -0.0157 3 C3 -1.3874 3.1345 -1.1397 C.3 1 <0> 0.0286 4 H1 -2.2129 2.7217 -1.7196 H 1 <0> 0.1423 5 C4 -1.7079 4.5965 -0.7026 C.3 1 <0> -0.1117 6 H2 -2.1871 5.2243 -1.4538 H 1 <0> 0.1264 7 C5 -0.3699 5.1267 -0.1025 C.3 1 <0> -0.1348 8 C6 -0.2016 4.3504 1.2236 C.3 1 <0> -0.1510 9 C7 -1.4537 3.4242 1.2998 C.3 1 <0> -0.0917 10 H3 -1.7125 3.0355 2.2847 H 1 <0> 0.1223 11 C8 -2.5298 4.3338 0.6084 C.3 1 <0> -0.1192 12 C9 -1.2191 2.3582 0.1863 C.3 1 <0> -0.0646 13 H4 -1.9605 1.5623 0.2575 H 1 <0> 0.1223 14 C10 0.1725 1.7890 0.2889 C.ar 1 <0> -0.0920 15 C11 0.7700 1.2201 -0.8203 C.ar 1 <0> -0.1952 16 C12 2.0439 0.6920 -0.7246 C.ar 1 <0> -0.0924 17 C13 2.7207 0.7336 0.4800 C.ar 1 <0> -0.1076 18 C14 2.1234 1.3029 1.5891 C.ar 1 <0> -0.0885 19 C15 0.8493 1.8306 1.4935 C.ar 1 <0> -0.0993 20 H5 1.7409 4.1731 -3.5040 H 1 <0> 0.0780 21 H6 1.2913 2.5699 -4.1331 H 1 <0> 0.0768 22 H7 0.8299 4.0382 -5.0272 H 1 <0> 0.1059 23 H8 -1.1048 3.1061 -3.7875 H 1 <0> 0.1263 24 H9 -0.6553 4.7094 -3.1584 H 1 <0> 0.1234 25 H10 0.4599 4.9127 -0.7761 H 1 <0> 0.0525 26 H11 -0.4377 6.1974 0.0900 H 1 <0> 0.0957 27 H12 -0.1866 5.0394 2.0680 H 1 <0> 0.0852 28 H13 0.7109 3.7546 1.2019 H 1 <0> 0.0883 29 H14 -2.7104 5.2513 1.1685 H 1 <0> 0.0954 30 H15 -3.4557 3.7943 0.4092 H 1 <0> 0.0871 31 H16 0.2413 1.1876 -1.7615 H 1 <0> 0.1366 32 H17 2.5106 0.2472 -1.5911 H 1 <0> 0.1384 33 H18 3.7160 0.3210 0.5548 H 1 <0> 0.1386 34 H19 2.6520 1.3351 2.5303 H 1 <0> 0.1393 35 H20 0.3825 2.2750 2.3601 H 1 <0> 0.1420 36 N1 -0.1340 3.0877 -1.9161 N.4 1 <0> -0.5504 37 H21 0.5907 3.6212 -1.4218 H 1 <0> 0.4219 38 H22 0.1672 2.1110 -2.0145 H 1 <0> 0.4285 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 23 1 6 2 24 1 7 2 36 1 8 3 4 1 9 3 12 1 10 3 5 1 11 3 36 1 12 5 6 1 13 5 11 1 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 12 1 24 11 29 1 25 11 30 1 26 12 13 1 27 12 14 1 28 14 19 ar 29 14 15 ar 30 15 16 ar 31 15 31 1 32 16 17 ar 33 16 32 1 34 17 18 ar 35 17 33 1 36 18 19 ar 37 18 34 1 38 19 35 1 39 36 37 1 40 36 38 1 @MOLECULE ZINC00967922 51 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1900 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0136 3 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.3975 4 C3 -2.0277 -0.1576 1.2912 C.3 1 <0> -0.0105 5 C4 -2.9349 -1.3687 1.6225 C.3 1 <0> -0.1438 6 C5 -2.0641 -2.5557 1.1330 C.3 1 <0> -0.1316 7 C6 -1.3641 -1.9813 -0.1166 C.3 1 <0> 0.0107 8 H1 -0.3362 -2.3409 -0.1641 H 1 <0> 0.1482 9 C7 -2.1238 -2.3993 -1.3771 C.3 1 <0> 0.1009 10 N2 -1.5568 -1.7114 -2.5397 N.am 1 <0> -0.7581 11 C8 -2.0704 -1.9270 -3.7669 C.2 1 <0> 0.5719 12 O1 -3.0044 -2.6924 -3.9092 O.2 1 <0> -0.4877 13 C9 -1.4994 -1.2342 -4.9377 C.ar 1 <0> -0.2032 14 C10 -0.4225 -0.3584 -4.7796 C.ar 1 <0> 0.0444 15 C11 0.1066 0.2851 -5.8771 C.ar 1 <0> -0.7083 16 C12 -0.4245 0.0678 -7.1382 C.ar 1 <0> 0.0498 17 C13 -1.4886 -0.7951 -7.3086 C.ar 1 <0> -0.2304 18 C14 -2.0303 -1.4554 -6.2156 C.ar 1 <0> 0.2436 19 O2 -3.0726 -2.3075 -6.3823 O.3 1 <0> -0.2743 20 C15 -3.5607 -2.4829 -7.7139 C.3 1 <0> 0.0127 21 S1 1.4644 1.3898 -5.6758 S.o2 1 <0> 2.4984 22 O3 1.3602 2.2949 -6.7664 O.2 1 <0> -0.9255 23 O4 1.3591 1.8537 -4.3368 O.2 1 <0> -0.9425 24 C16 2.9409 0.3528 -5.8634 C.3 1 <0> -0.6056 25 C17 4.1941 1.2164 -5.7060 C.3 1 <0> -0.1531 26 H2 1.0039 1.9031 0.0027 H 1 <0> 0.1104 27 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0833 28 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0811 29 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.1247 30 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.1346 31 H7 -1.2802 -0.0186 2.0722 H 1 <0> 0.1360 32 H8 -2.6275 0.7449 1.1738 H 1 <0> 0.1357 33 H9 -3.1200 -1.4363 2.6945 H 1 <0> 0.1210 34 H10 -3.8722 -1.3176 1.0684 H 1 <0> 0.1000 35 H11 -1.3319 -2.8348 1.8908 H 1 <0> 0.1076 36 H12 -2.6890 -3.4082 0.8669 H 1 <0> 0.1182 37 H13 -2.0355 -3.4770 -1.5139 H 1 <0> 0.1170 38 H14 -3.1752 -2.1311 -1.2734 H 1 <0> 0.0984 39 H15 -0.8117 -1.1008 -2.4262 H 1 <0> 0.3923 40 H16 -0.0055 -0.1857 -3.7984 H 1 <0> 0.1403 41 H17 -0.0038 0.5767 -7.9928 H 1 <0> 0.1564 42 H18 -1.8972 -0.9593 -8.2948 H 1 <0> 0.1538 43 H19 -4.3921 -3.1877 -7.7062 H 1 <0> 0.1143 44 H20 -3.9007 -1.5242 -8.1054 H 1 <0> 0.0669 45 H21 -2.7615 -2.8706 -8.3457 H 1 <0> 0.0668 46 H22 2.9377 -0.4254 -5.1002 H 1 <0> 0.1332 47 H23 2.9385 -0.1074 -6.8515 H 1 <0> 0.1388 48 H24 5.0812 0.5932 -5.8187 H 1 <0> 0.0893 49 H25 4.1973 1.9945 -6.4692 H 1 <0> 0.0780 50 H26 4.1964 1.6765 -4.7179 H 1 <0> 0.0744 51 H27 -1.8936 -0.1086 -0.7537 H 1 <0> 0.4227 @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 7 1 9 3 4 1 10 3 51 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 9 1 22 9 10 1 23 9 37 1 24 9 38 1 25 10 11 am 26 10 39 1 27 11 12 2 28 11 13 1 29 13 18 ar 30 13 14 ar 31 14 15 ar 32 14 40 1 33 15 16 ar 34 15 21 1 35 16 17 ar 36 16 41 1 37 17 18 ar 38 17 42 1 39 18 19 1 40 19 20 1 41 20 43 1 42 20 44 1 43 20 45 1 44 21 22 2 45 21 23 2 46 21 24 1 47 24 25 1 48 24 46 1 49 24 47 1 50 25 48 1 51 25 49 1 52 25 50 1 @MOLECULE ZINC05065160 38 40 0 0 0 SMALL USER_CHARGES N-ethyl-3-phenyl-norbornan-2-amine @ATOM 1 C1 3.9932 -0.6756 1.2188 C.3 1 <0> -0.1896 2 C2 3.0367 0.0083 0.2398 C.3 1 <0> -0.0063 3 C3 1.4113 1.7883 0.0111 C.3 1 <0> 0.0138 4 H1 1.8267 1.8254 -0.9960 H 1 <0> 0.1478 5 C4 0.0297 1.0654 0.0028 C.3 1 <0> -0.1148 6 H2 0.0621 -0.0242 0.0033 H 1 <0> 0.1209 7 C5 -0.7483 1.7237 -1.1772 C.3 1 <0> -0.1206 8 C6 -1.0646 3.1651 -0.6553 C.3 1 <0> -0.1410 9 C7 -0.4362 3.2198 0.7707 C.3 1 <0> -0.0855 10 H3 -0.8096 4.0067 1.4261 H 1 <0> 0.1201 11 C8 -0.6578 1.7394 1.2424 C.3 1 <0> -0.1329 12 C9 1.1027 3.2151 0.5196 C.3 1 <0> -0.0576 13 H4 1.6397 3.4122 1.4474 H 1 <0> 0.0998 14 C10 1.4674 4.2361 -0.5271 C.ar 1 <0> -0.0946 15 C11 1.7934 5.5257 -0.1506 C.ar 1 <0> -0.1086 16 C12 2.1330 6.4609 -1.1103 C.ar 1 <0> -0.1082 17 C13 2.1360 6.1095 -2.4473 C.ar 1 <0> -0.1079 18 C14 1.8045 4.8215 -2.8241 C.ar 1 <0> -0.1119 19 C15 1.4704 3.8847 -1.8640 C.ar 1 <0> -0.1295 20 H5 4.7233 0.0490 1.5794 H 1 <0> 0.0804 21 H6 3.4278 -1.0721 2.0621 H 1 <0> 0.0804 22 H7 4.5099 -1.4908 0.7122 H 1 <0> 0.1070 23 H8 2.3066 -0.7162 -0.1208 H 1 <0> 0.1293 24 H9 3.6021 0.4049 -0.6035 H 1 <0> 0.1290 25 H10 -0.1218 1.7671 -2.0682 H 1 <0> 0.0759 26 H11 -1.6652 1.1713 -1.3829 H 1 <0> 0.0879 27 H12 -2.1415 3.3250 -0.6024 H 1 <0> 0.0777 28 H13 -0.6006 3.9082 -1.3038 H 1 <0> 0.0876 29 H14 -1.7126 1.4754 1.3185 H 1 <0> 0.0990 30 H15 -0.1218 1.5338 2.1690 H 1 <0> 0.0713 31 H16 1.7868 5.8014 0.8935 H 1 <0> 0.1254 32 H17 2.3924 7.4670 -0.8159 H 1 <0> 0.1299 33 H18 2.3978 6.8411 -3.1973 H 1 <0> 0.1295 34 H19 1.8068 4.5469 -3.8686 H 1 <0> 0.1284 35 H20 1.2113 2.8785 -2.1585 H 1 <0> 0.1247 36 N1 2.3418 1.1097 0.9327 N.4 1 <0> -0.5152 37 H21 3.0349 1.7864 1.2732 H 1 <0> 0.4299 38 H22 1.8145 0.7304 1.7278 H 1 <0> 0.4284 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 23 1 6 2 24 1 7 2 36 1 8 3 4 1 9 3 12 1 10 3 5 1 11 3 36 1 12 5 6 1 13 5 11 1 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 12 1 24 11 29 1 25 11 30 1 26 12 13 1 27 12 14 1 28 14 19 ar 29 14 15 ar 30 15 16 ar 31 15 31 1 32 16 17 ar 33 16 32 1 34 17 18 ar 35 17 33 1 36 18 19 ar 37 18 34 1 38 19 35 1 39 36 37 1 40 36 38 1 @MOLECULE ZINC00967932 59 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0116 2.2388 0.4075 C.3 1 <0> -0.1888 2 C2 0.0673 0.7374 0.1239 C.3 1 <0> -0.0191 3 N1 -1.2906 0.1890 0.0080 N.4 1 <0> -0.2638 4 C3 -1.9969 0.8587 -1.0923 C.3 1 <0> -0.0183 5 C4 -1.2394 0.6259 -2.4011 C.3 1 <0> -0.1874 6 C5 -1.2149 -1.2526 -0.2642 C.3 1 <0> -0.0184 7 C6 -2.6292 -1.8238 -0.3850 C.3 1 <0> -0.1901 8 C7 -2.0179 0.4125 1.2646 C.3 1 <0> -0.0129 9 C8 -1.2823 -0.2850 2.4106 C.3 1 <0> -0.1744 10 C9 -2.0398 -0.0522 3.7194 C.3 1 <0> 0.1945 11 C10 -3.4328 -0.6148 3.6005 C.ar 1 <0> -0.0900 12 C11 -3.6157 -1.9684 3.3877 C.ar 1 <0> -0.1176 13 C12 -4.8935 -2.4844 3.2786 C.ar 1 <0> -0.1167 14 C13 -5.9883 -1.6469 3.3827 C.ar 1 <0> -0.1104 15 C14 -5.8054 -0.2935 3.5963 C.ar 1 <0> -0.1181 16 C15 -4.5278 0.2219 3.7097 C.ar 1 <0> -0.0947 17 C16 -1.3042 -0.7497 4.8654 C.3 1 <0> -0.1051 18 C17 -2.0598 -0.5139 6.1747 C.3 1 <0> -0.1069 19 C18 -1.3243 -1.2114 7.3208 C.3 1 <0> -0.1223 20 C19 0.0912 -0.6427 7.4392 C.3 1 <0> -0.1231 21 C20 0.8468 -0.8785 6.1299 C.3 1 <0> -0.1186 22 C21 0.1112 -0.1810 4.9839 C.3 1 <0> -0.1204 23 O1 -2.1134 1.3501 3.9842 O.3 1 <0> -0.5462 24 H1 0.9960 2.6457 0.4935 H 1 <0> 0.1042 25 H2 -0.5356 2.7357 -0.4090 H 1 <0> 0.0814 26 H3 -0.5512 2.4046 1.3399 H 1 <0> 0.0817 27 H4 0.6069 0.5715 -0.8085 H 1 <0> 0.1294 28 H5 0.5913 0.2405 0.9404 H 1 <0> 0.1262 29 H6 -3.0044 0.4518 -1.1783 H 1 <0> 0.1285 30 H7 -2.0530 1.9283 -0.8903 H 1 <0> 0.1292 31 H8 -0.2318 1.0328 -2.3151 H 1 <0> 0.0806 32 H9 -1.1832 -0.4438 -2.6031 H 1 <0> 0.0806 33 H10 -1.7634 1.1228 -3.2175 H 1 <0> 0.1044 34 H11 -0.6752 -1.4184 -1.1966 H 1 <0> 0.1294 35 H12 -0.6909 -1.7495 0.5522 H 1 <0> 0.1264 36 H13 -2.5730 -2.8934 -0.5869 H 1 <0> 0.1042 37 H14 -3.1688 -1.6579 0.5474 H 1 <0> 0.0828 38 H15 -3.1532 -1.3269 -1.2014 H 1 <0> 0.0807 39 H16 -2.0741 1.4821 1.4666 H 1 <0> 0.1359 40 H17 -3.0254 0.0056 1.1786 H 1 <0> 0.1316 41 H18 -1.2262 -1.3546 2.2086 H 1 <0> 0.0972 42 H19 -0.2748 0.1219 2.4966 H 1 <0> 0.0957 43 H20 -2.7603 -2.6226 3.3064 H 1 <0> 0.1196 44 H21 -5.0364 -3.5418 3.1117 H 1 <0> 0.1263 45 H22 -6.9866 -2.0500 3.2968 H 1 <0> 0.1261 46 H23 -6.6608 0.3609 3.6773 H 1 <0> 0.1263 47 H24 -4.3850 1.2787 3.8803 H 1 <0> 0.1337 48 H25 -1.2503 -1.8197 4.6646 H 1 <0> 0.0819 49 H26 -2.1138 0.5560 6.3755 H 1 <0> 0.0702 50 H27 -3.0682 -0.9191 6.0903 H 1 <0> 0.0646 51 H28 -1.8626 -1.0435 8.2536 H 1 <0> 0.0659 52 H29 -1.2703 -2.2814 7.1200 H 1 <0> 0.0609 53 H30 0.0372 0.4272 7.6400 H 1 <0> 0.0633 54 H31 0.6152 -1.1396 8.2557 H 1 <0> 0.0652 55 H32 1.8552 -0.4733 6.2143 H 1 <0> 0.0657 56 H33 0.9007 -1.9485 5.9291 H 1 <0> 0.0631 57 H34 0.6495 -0.3489 4.0511 H 1 <0> 0.0590 58 H35 0.0572 0.8890 5.1847 H 1 <0> 0.0662 59 H36 -1.2515 1.7794 4.0731 H 1 <0> 0.3809 @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 6 1 10 3 8 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 31 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 34 1 19 6 35 1 20 7 36 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 17 1 31 10 23 1 32 11 16 ar 33 11 12 ar 34 12 13 ar 35 12 43 1 36 13 14 ar 37 13 44 1 38 14 15 ar 39 14 45 1 40 15 16 ar 41 15 46 1 42 16 47 1 43 17 22 1 44 17 18 1 45 17 48 1 46 18 19 1 47 18 49 1 48 18 50 1 49 19 20 1 50 19 51 1 51 19 52 1 52 20 21 1 53 20 53 1 54 20 54 1 55 21 22 1 56 21 55 1 57 21 56 1 58 22 57 1 59 22 58 1 60 23 59 1 @MOLECULE ZINC00967933 59 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1891 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0184 3 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.2637 4 C3 -2.0866 -0.0259 -1.1777 C.3 1 <0> -0.0187 5 C4 -1.3704 -0.5193 -2.4365 C.3 1 <0> -0.1874 6 C5 -1.3562 -1.9814 0.0044 C.3 1 <0> -0.0192 7 C6 -2.7915 -2.5110 0.0152 C.3 1 <0> -0.1891 8 C7 -2.0637 -0.0388 1.2211 C.3 1 <0> -0.0178 9 C8 -1.3237 -0.5456 2.4606 C.3 1 <0> -0.1723 10 C9 -2.0398 -0.0522 3.7194 C.3 1 <0> 0.1937 11 C10 -2.1689 1.4484 3.6683 C.ar 1 <0> -0.0898 12 C11 -1.1713 2.2463 4.1966 C.ar 1 <0> -0.1088 13 C12 -1.2897 3.6228 4.1497 C.ar 1 <0> -0.1152 14 C13 -2.4054 4.2013 3.5742 C.ar 1 <0> -0.1084 15 C14 -3.4026 3.4034 3.0452 C.ar 1 <0> -0.1202 16 C15 -3.2822 2.0270 3.0882 C.ar 1 <0> -0.1047 17 C16 -1.2324 -0.4529 4.9557 C.3 1 <0> -0.1088 18 C17 -1.1013 -1.9763 5.0075 C.3 1 <0> -0.1199 19 C18 -0.2939 -2.3770 6.2438 C.3 1 <0> -0.1186 20 C19 -1.0100 -1.8836 7.5026 C.3 1 <0> -0.1233 21 C20 -1.1411 -0.3601 7.4508 C.3 1 <0> -0.1221 22 C21 -1.9485 0.0406 6.2145 C.3 1 <0> -0.1105 23 O1 -3.3404 -0.6401 3.7888 O.3 1 <0> -0.5451 24 H1 1.0039 1.9031 0.0027 H 1 <0> 0.1042 25 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0809 26 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0815 27 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.1296 28 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.1267 29 H6 -3.1092 -0.4032 -1.1699 H 1 <0> 0.1292 30 H7 -2.1013 1.0640 -1.1717 H 1 <0> 0.1286 31 H8 -0.3478 -0.1421 -2.4442 H 1 <0> 0.0806 32 H9 -1.3557 -1.6092 -2.4425 H 1 <0> 0.0806 33 H10 -1.8976 -0.1583 -3.3195 H 1 <0> 0.1044 34 H11 -0.8460 -2.3329 -0.8924 H 1 <0> 0.1294 35 H12 -0.8290 -2.3425 0.8874 H 1 <0> 0.1263 36 H13 -2.7768 -3.6008 0.0092 H 1 <0> 0.1043 37 H14 -3.3017 -2.1594 0.9120 H 1 <0> 0.0820 38 H15 -3.3187 -2.1499 -0.8678 H 1 <0> 0.0813 39 H16 -2.0784 1.0511 1.2271 H 1 <0> 0.1343 40 H17 -3.0863 -0.4161 1.2288 H 1 <0> 0.1353 41 H18 -1.3089 -1.6355 2.4546 H 1 <0> 0.0956 42 H19 -0.3011 -0.1683 2.4529 H 1 <0> 0.0973 43 H20 -0.2996 1.7943 4.6462 H 1 <0> 0.1263 44 H21 -0.5106 4.2461 4.5631 H 1 <0> 0.1279 45 H22 -2.4983 5.2767 3.5383 H 1 <0> 0.1268 46 H23 -4.2745 3.8555 2.5958 H 1 <0> 0.1261 47 H24 -4.0595 1.4037 2.6715 H 1 <0> 0.1267 48 H25 -0.2403 -0.0044 4.9027 H 1 <0> 0.0833 49 H26 -2.0934 -2.4248 5.0605 H 1 <0> 0.0662 50 H27 -0.5911 -2.3279 4.1107 H 1 <0> 0.0590 51 H28 -0.2005 -3.4624 6.2807 H 1 <0> 0.0658 52 H29 0.6982 -1.9286 6.1908 H 1 <0> 0.0630 53 H30 -2.0021 -2.3320 7.5556 H 1 <0> 0.0633 54 H31 -0.4348 -2.1690 8.3834 H 1 <0> 0.0652 55 H32 -1.6513 -0.0086 8.3476 H 1 <0> 0.0661 56 H33 -0.1490 0.0883 7.3978 H 1 <0> 0.0608 57 H34 -2.0419 1.1259 6.1775 H 1 <0> 0.0676 58 H35 -2.9406 -0.4078 6.2675 H 1 <0> 0.0705 59 H36 -3.3339 -1.6064 3.8245 H 1 <0> 0.3803 @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 6 1 10 3 8 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 31 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 34 1 19 6 35 1 20 7 36 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 17 1 31 10 23 1 32 11 16 ar 33 11 12 ar 34 12 13 ar 35 12 43 1 36 13 14 ar 37 13 44 1 38 14 15 ar 39 14 45 1 40 15 16 ar 41 15 46 1 42 16 47 1 43 17 22 1 44 17 18 1 45 17 48 1 46 18 19 1 47 18 49 1 48 18 50 1 49 19 20 1 50 19 51 1 51 19 52 1 52 20 21 1 53 20 53 1 54 20 54 1 55 21 22 1 56 21 55 1 57 21 56 1 58 22 57 1 59 22 58 1 60 23 59 1 @MOLECULE ZINC01481833 30 33 0 0 0 SMALL USER_CHARGES BLAH @ATOM 1 C1 -0.0126 1.0758 0.0080 C.ar 1 <0> 0.0966 2 C2 1.1918 1.7831 0.0003 C.ar 1 <0> 0.0966 3 N1 1.1984 3.0965 0.0072 N.ar 1 <0> -0.4215 4 C3 0.0401 3.7650 0.0224 C.ar 1 <0> 0.0813 5 C4 0.0125 5.1704 0.0335 C.ar 1 <0> -0.0410 6 C5 -1.1805 5.8238 0.0448 C.ar 1 <0> -0.1245 7 C6 -2.3856 5.1162 0.0469 C.ar 1 <0> -0.1247 8 C7 -2.3961 3.7559 0.0387 C.ar 1 <0> -0.0409 9 C8 -1.1823 3.0472 0.0280 C.ar 1 <0> 0.0811 10 N2 -1.1627 1.7099 0.0169 N.ar 1 <0> -0.4215 11 C9 -3.5341 6.1155 0.0591 C.3 1 <0> -0.0599 12 H1 -4.4250 5.7502 -0.4518 H 1 <0> 0.1398 13 C10 -2.9031 7.3764 -0.5983 C.3 1 <0> -0.1241 14 C11 -1.4937 7.3136 0.0576 C.3 1 <0> -0.0600 15 H2 -0.7414 7.9138 -0.4542 H 1 <0> 0.1398 16 C12 -1.6899 7.7219 1.5301 C.3 1 <0> 0.0036 17 C13 -3.7942 6.4872 1.5314 C.3 1 <0> 0.0036 18 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1876 19 H4 2.1277 1.2443 -0.0119 H 1 <0> 0.1876 20 H5 0.9363 5.7299 0.0333 H 1 <0> 0.1493 21 H6 -3.3348 3.2218 0.0415 H 1 <0> 0.1492 22 H7 -3.4357 8.2839 -0.3139 H 1 <0> 0.1008 23 H8 -2.8440 7.2746 -1.6819 H 1 <0> 0.1034 24 H9 -0.7194 7.7941 2.0210 H 1 <0> 0.1339 25 H10 -2.1966 8.6858 1.5770 H 1 <0> 0.1409 26 H11 -4.3303 5.6756 2.0234 H 1 <0> 0.1340 27 H12 -4.3883 7.3999 1.5779 H 1 <0> 0.1409 28 N3 -2.5008 6.6942 2.2200 N.4 1 <0> -0.5192 29 H13 -2.6789 6.9988 3.1842 H 1 <0> 0.4374 30 H14 -1.9812 5.8087 2.2313 H 1 <0> 0.4298 @BOND 1 1 10 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 5 20 1 11 6 14 1 12 6 7 ar 13 7 8 ar 14 7 11 1 15 8 9 ar 16 8 21 1 17 9 10 ar 18 11 12 1 19 11 17 1 20 11 13 1 21 13 14 1 22 13 22 1 23 13 23 1 24 14 15 1 25 14 16 1 26 16 24 1 27 16 25 1 28 16 28 1 29 17 26 1 30 17 27 1 31 17 28 1 32 28 29 1 33 28 30 1 @MOLECULE ZINC19363537 39 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0094 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0286 3 N1 -1.3761 -0.5125 0.0124 N.3 1 <0> -0.6756 4 C3 -1.3954 -1.9814 0.0047 C.3 1 <0> 0.0308 5 C4 -2.8444 -2.4725 0.0159 C.3 1 <0> -0.0087 6 N2 -2.8636 -3.9413 0.0082 N.4 1 <0> -0.5056 7 C5 -4.2549 -4.4129 0.0190 C.3 1 <0> -0.0087 8 C6 -4.2749 -5.9427 0.0110 C.3 1 <0> 0.0308 9 N3 -5.6662 -6.4142 0.0217 N.3 1 <0> -0.6756 10 C7 -5.7246 -7.8820 0.0144 C.3 1 <0> 0.0286 11 C8 -7.1862 -8.3343 0.0259 C.3 1 <0> -0.0094 12 N4 -7.2446 -9.8021 0.0186 N.4 1 <0> -0.6358 13 N5 1.3595 2.0342 0.0000 N.4 1 <0> -0.6358 14 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.1471 15 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.1361 16 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.1040 17 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0642 18 H5 -1.8899 -0.1483 0.8007 H 1 <0> 0.3623 19 H6 -0.8949 -2.3466 -0.8920 H 1 <0> 0.1038 20 H7 -0.8779 -2.3562 0.8878 H 1 <0> 0.0633 21 H8 -3.3449 -2.1073 0.9127 H 1 <0> 0.1358 22 H9 -3.3618 -2.0977 -0.8671 H 1 <0> 0.1482 23 H10 -2.4003 -4.2794 -0.8219 H 1 <0> 0.4340 24 H11 -4.7554 -4.0476 0.9158 H 1 <0> 0.1359 25 H12 -4.7723 -4.0381 -0.8641 H 1 <0> 0.1482 26 H13 -3.7744 -6.3079 -0.8858 H 1 <0> 0.1038 27 H14 -3.7574 -6.3175 0.8940 H 1 <0> 0.0633 28 H15 -6.1700 -6.0362 0.8100 H 1 <0> 0.3623 29 H16 -5.2342 -8.2607 -0.8824 H 1 <0> 0.1040 30 H17 -5.2172 -8.2703 0.8975 H 1 <0> 0.0642 31 H18 -7.6766 -7.9556 0.9227 H 1 <0> 0.1361 32 H19 -7.6936 -7.9461 -0.8572 H 1 <0> 0.1471 33 H20 -6.7906 -10.1527 -0.8115 H 1 <0> 0.4395 34 H21 -6.7749 -10.1615 0.8361 H 1 <0> 0.4374 35 H22 1.8475 1.7000 0.8174 H 1 <0> 0.4373 36 H23 1.8318 1.7088 -0.8301 H 1 <0> 0.4395 37 H24 -8.2085 -10.1004 0.0262 H 1 <0> 0.4492 38 H25 1.3458 3.0431 0.0055 H 1 <0> 0.4492 39 H26 -2.3846 -4.2883 0.8257 H 1 <0> 0.4298 @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 4 5 1 11 4 19 1 12 4 20 1 13 5 6 1 14 5 21 1 15 5 22 1 16 6 7 1 17 6 23 1 18 6 39 1 19 7 8 1 20 7 24 1 21 7 25 1 22 8 9 1 23 8 26 1 24 8 27 1 25 9 10 1 26 9 28 1 27 10 11 1 28 10 29 1 29 10 30 1 30 11 12 1 31 11 31 1 32 11 32 1 33 12 33 1 34 12 34 1 35 12 37 1 36 13 35 1 37 13 36 1 38 13 38 1 @MOLECULE ZINC04097448 96 102 0 0 0 SMALL USER_CHARGES tetramethoxy-tetramethyl-BLAH @ATOM 1 C1 4.0961 5.0159 0.3050 C.3 1 <0> -0.0539 2 N1 4.1721 4.2511 1.5603 N.4 1 <0> -0.2555 3 C2 5.5766 4.0227 1.8921 C.3 1 <0> -0.0056 4 C3 5.7035 3.4737 3.3149 C.3 1 <0> -0.1061 5 C4 4.7378 2.3331 3.5065 C.ar 1 <0> -0.0532 6 C5 4.9311 1.4773 4.5813 C.ar 1 <0> -0.1868 7 C6 4.0985 0.3931 4.7774 C.ar 1 <0> 0.1444 8 C7 3.0416 0.1518 3.8861 C.ar 1 <0> 0.1445 9 C8 2.8390 1.0360 2.8410 C.ar 1 <0> -0.1132 10 C9 3.6862 2.1217 2.6402 C.ar 1 <0> -0.1380 11 C10 3.4192 3.0199 1.4638 C.3 1 <0> 0.0776 12 H1 2.3449 3.2646 1.5061 H 1 <0> 0.1389 13 C11 3.6408 2.2310 0.1681 C.3 1 <0> -0.0908 14 C12 2.3739 1.4146 0.0082 C.ar 1 <0> -0.0983 15 C13 1.1625 2.0993 0.0022 C.ar 1 <0> -0.1081 16 C14 -0.0169 1.3938 0.0097 C.ar 1 <0> -0.1289 17 C15 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1562 18 C16 1.2107 -0.6695 -0.1371 C.ar 1 <0> -0.1326 19 C17 2.3969 0.0456 -0.0977 C.ar 1 <0> -0.0754 20 O1 -1.1397 -0.6252 0.2205 O.3 1 <0> -0.3138 21 C18 -2.1057 -1.2192 -0.4554 C.ar 1 <0> 0.2184 22 C19 -2.6944 -2.3347 0.1693 C.ar 1 <0> -0.1838 23 C20 -3.6411 -3.0554 -0.5166 C.ar 1 <0> -0.0117 24 C21 -4.1028 -2.6346 -1.7507 C.ar 1 <0> -0.2185 25 C22 -3.5559 -1.5161 -2.3524 C.ar 1 <0> 0.1783 26 C23 -2.5423 -0.8176 -1.7050 C.ar 1 <0> -0.0026 27 O2 -1.9899 0.2728 -2.3022 O.3 1 <0> -0.3130 28 C24 -2.5958 1.5381 -2.0301 C.3 1 <0> 0.0294 29 O3 -4.0123 -1.1043 -3.5646 O.3 1 <0> -0.2930 30 C25 -5.0589 -1.8743 -4.1595 C.3 1 <0> 0.0186 31 C26 -4.1773 -4.3366 0.0696 C.3 1 <0> -0.1057 32 C27 -3.1368 -4.8801 1.0439 C.3 1 <0> -0.0044 33 N2 -2.8400 -3.8875 2.0905 N.4 1 <0> -0.2595 34 C28 -2.1984 -2.7045 1.5442 C.3 1 <0> 0.1094 35 H2 -1.1208 -2.9556 1.4324 H 1 <0> 0.1316 36 C29 -2.2760 -1.4898 2.4639 C.3 1 <0> -0.0992 37 C30 -1.2374 -1.5285 3.5557 C.ar 1 <0> -0.1257 38 C31 -1.6165 -1.8818 4.8405 C.ar 1 <0> -0.0894 39 C32 -0.6739 -1.9456 5.8507 C.ar 1 <0> -0.1895 40 C33 0.6474 -1.6326 5.5839 C.ar 1 <0> 0.1283 41 C34 1.0335 -1.2455 4.2908 C.ar 1 <0> 0.1249 42 C35 0.0769 -1.2071 3.2858 C.ar 1 <0> -0.1082 43 O4 2.3075 -0.9422 4.0639 O.3 1 <0> -0.3033 44 O5 1.5762 -1.7132 6.5749 O.3 1 <0> -0.2880 45 C36 1.1137 -2.1134 7.8665 C.3 1 <0> 0.0195 46 C37 -1.9030 -4.5493 3.0319 C.3 1 <0> -0.0569 47 C38 -4.0736 -3.5918 2.8278 C.3 1 <0> -0.0556 48 O6 4.2971 -0.4367 5.8366 O.3 1 <0> -0.2826 49 C39 5.3870 -0.1274 6.7076 C.3 1 <0> 0.0183 50 C40 3.5525 5.0928 2.6052 C.3 1 <0> -0.0529 51 H3 3.0555 5.2586 0.0899 H 1 <0> 0.1238 52 H4 4.6708 5.9366 0.4052 H 1 <0> 0.1307 53 H5 4.5058 4.4187 -0.5096 H 1 <0> 0.1245 54 H6 6.1324 4.9608 1.8138 H 1 <0> 0.1402 55 H7 6.0017 3.3027 1.1856 H 1 <0> 0.1305 56 H8 5.5344 4.2490 4.0577 H 1 <0> 0.1107 57 H9 6.7238 3.0864 3.4531 H 1 <0> 0.1226 58 H10 5.7428 1.6601 5.2736 H 1 <0> 0.1481 59 H11 1.9987 0.8860 2.1791 H 1 <0> 0.1412 60 H12 4.5014 1.5613 0.2841 H 1 <0> 0.1048 61 H13 3.7807 2.8440 -0.7096 H 1 <0> 0.1128 62 H14 1.1537 3.1809 -0.0075 H 1 <0> 0.1333 63 H15 -0.9632 1.9116 0.0170 H 1 <0> 0.1361 64 H16 1.2338 -1.7416 -0.2386 H 1 <0> 0.1362 65 H17 3.3372 -0.4767 -0.1722 H 1 <0> 0.1394 66 H18 -4.8771 -3.1975 -2.2512 H 1 <0> 0.1505 67 H19 -2.0596 2.3206 -2.5670 H 1 <0> 0.1010 68 H20 -3.6356 1.5207 -2.3565 H 1 <0> 0.0558 69 H21 -2.5543 1.7380 -0.9595 H 1 <0> 0.0428 70 H22 -4.7171 -2.8986 -4.3078 H 1 <0> 0.0651 71 H23 -5.9290 -1.8731 -3.5030 H 1 <0> 0.0643 72 H24 -5.3288 -1.4385 -5.1214 H 1 <0> 0.1144 73 H25 -5.1296 -4.1591 0.5506 H 1 <0> 0.1133 74 H26 -4.3190 -5.0599 -0.7390 H 1 <0> 0.1272 75 H27 -3.5178 -5.7886 1.5178 H 1 <0> 0.1398 76 H28 -2.2187 -5.1190 0.5035 H 1 <0> 0.1309 77 H29 -3.2592 -1.3404 2.8923 H 1 <0> 0.1003 78 H30 -2.0875 -0.5816 1.8686 H 1 <0> 0.1274 79 H31 -2.6492 -2.1107 5.0589 H 1 <0> 0.1320 80 H32 -0.9652 -2.2409 6.8492 H 1 <0> 0.1455 81 H33 0.3660 -0.9251 2.2835 H 1 <0> 0.1378 82 H34 1.9529 -2.1368 8.5617 H 1 <0> 0.1092 83 H35 0.3675 -1.4026 8.2215 H 1 <0> 0.0597 84 H36 0.6680 -3.1059 7.8014 H 1 <0> 0.0610 85 H37 -1.6511 -3.8604 3.8382 H 1 <0> 0.1259 86 H38 -2.3746 -5.4393 3.4484 H 1 <0> 0.1281 87 H39 -0.9949 -4.8342 2.5005 H 1 <0> 0.1209 88 H40 -4.7885 -3.1094 2.1612 H 1 <0> 0.1221 89 H41 -4.5006 -4.5196 3.2085 H 1 <0> 0.1293 90 H42 -3.8481 -2.9267 3.6614 H 1 <0> 0.1214 91 H43 6.3193 -0.1446 6.1432 H 1 <0> 0.0617 92 H44 5.2397 0.8640 7.1359 H 1 <0> 0.0601 93 H45 5.4332 -0.8658 7.5081 H 1 <0> 0.1110 94 H46 3.5759 4.5646 3.5584 H 1 <0> 0.1221 95 H47 4.1059 6.0276 2.6942 H 1 <0> 0.1285 96 H48 2.5188 5.3069 2.3337 H 1 <0> 0.1217 @BOND 1 1 2 1 2 1 51 1 3 1 52 1 4 1 53 1 5 2 11 1 6 2 3 1 7 2 50 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 10 ar 15 5 6 ar 16 6 7 ar 17 6 58 1 18 7 8 ar 19 7 48 1 20 8 43 1 21 8 9 ar 22 9 10 ar 23 9 59 1 24 10 11 1 25 11 12 1 26 11 13 1 27 13 14 1 28 13 60 1 29 13 61 1 30 14 19 ar 31 14 15 ar 32 15 16 ar 33 15 62 1 34 16 17 ar 35 16 63 1 36 17 18 ar 37 17 20 1 38 18 19 ar 39 18 64 1 40 19 65 1 41 20 21 1 42 21 26 ar 43 21 22 ar 44 22 34 1 45 22 23 ar 46 23 24 ar 47 23 31 1 48 24 25 ar 49 24 66 1 50 25 26 ar 51 25 29 1 52 26 27 1 53 27 28 1 54 28 67 1 55 28 68 1 56 28 69 1 57 29 30 1 58 30 70 1 59 30 71 1 60 30 72 1 61 31 32 1 62 31 73 1 63 31 74 1 64 32 33 1 65 32 75 1 66 32 76 1 67 33 34 1 68 33 46 1 69 33 47 1 70 34 35 1 71 34 36 1 72 36 37 1 73 36 77 1 74 36 78 1 75 37 42 ar 76 37 38 ar 77 38 39 ar 78 38 79 1 79 39 40 ar 80 39 80 1 81 40 41 ar 82 40 44 1 83 41 42 ar 84 41 43 1 85 42 81 1 86 44 45 1 87 45 82 1 88 45 83 1 89 45 84 1 90 46 85 1 91 46 86 1 92 46 87 1 93 47 88 1 94 47 89 1 95 47 90 1 96 48 49 1 97 49 91 1 98 49 92 1 99 49 93 1 100 50 94 1 101 50 95 1 102 50 96 1 @MOLECULE ZINC05275870 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1451 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0353 3 C3 0.6247 -0.4752 -1.2917 C.3 1 <0> -0.0938 4 C4 0.8418 -1.9900 -1.2969 C.3 1 <0> -0.1191 5 C5 1.7424 -2.3406 -0.1102 C.3 1 <0> -0.0389 6 H1 2.6587 -1.7531 -0.1691 H 1 <0> 0.0756 7 C6 2.0904 -3.8025 -0.1172 C.ar 1 <0> -0.0713 8 C7 2.3707 -4.4030 -1.3376 C.ar 1 <0> -0.1018 9 C8 2.7036 -5.7391 -1.4028 C.ar 1 <0> -0.1478 10 C9 2.7604 -6.4904 -0.2375 C.ar 1 <0> 0.0998 11 C10 2.4786 -5.8923 0.9784 C.ar 1 <0> -0.1484 12 C11 2.1384 -4.5477 1.0419 C.ar 1 <0> -0.0593 13 C12 1.8223 -3.9695 2.3962 C.3 1 <0> -0.0806 14 C13 1.8521 -2.4422 2.3637 C.3 1 <0> -0.1166 15 C14 1.0032 -1.9903 1.1764 C.3 1 <0> -0.0750 16 H2 0.0414 -2.5030 1.1901 H 1 <0> 0.0856 17 C15 0.7506 -0.4950 1.2565 C.3 1 <0> -0.0746 18 H3 1.6707 0.0614 1.4351 H 1 <0> 0.0878 19 C16 -0.3187 -0.2786 2.3670 C.3 1 <0> -0.1217 20 C17 -1.6450 -0.6889 1.6908 C.3 1 <0> -0.1450 21 C18 -1.4341 -0.5162 0.1731 C.3 1 <0> 0.2484 22 C19 -2.3902 0.4662 -0.3632 C.1 1 <0> -0.2060 23 C20 -3.1526 1.2498 -0.7909 C.1 1 <0> -0.1855 24 O1 -1.5917 -1.7713 -0.4917 O.3 1 <0> -0.5284 25 O2 3.0910 -7.8075 -0.2900 O.3 1 <0> -0.5008 26 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0608 27 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0590 28 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0585 29 H7 -0.0311 -0.2072 -2.1201 H 1 <0> 0.0614 30 H8 1.5855 0.0220 -1.4255 H 1 <0> 0.0580 31 H9 -0.1162 -2.5001 -1.1960 H 1 <0> 0.1072 32 H10 1.3240 -2.2903 -2.2272 H 1 <0> 0.0573 33 H11 2.3271 -3.8177 -2.2442 H 1 <0> 0.1271 34 H12 2.9193 -6.1988 -2.3560 H 1 <0> 0.1263 35 H13 2.5230 -6.4767 1.8855 H 1 <0> 0.1246 36 H14 0.8306 -4.3013 2.7039 H 1 <0> 0.0760 37 H15 2.5574 -4.3262 3.1177 H 1 <0> 0.0732 38 H16 1.4341 -2.0469 3.2894 H 1 <0> 0.0708 39 H17 2.8795 -2.0973 2.2471 H 1 <0> 0.0659 40 H18 -0.1133 -0.9182 3.2254 H 1 <0> 0.0750 41 H19 -0.3508 0.7685 2.6680 H 1 <0> 0.0687 42 H20 -1.8753 -1.7293 1.9202 H 1 <0> 0.0806 43 H21 -2.4538 -0.0426 2.0317 H 1 <0> 0.0710 44 H22 -3.8346 1.9506 -1.1734 H 1 <0> 0.2173 45 H23 -2.4802 -2.1461 -0.4190 H 1 <0> 0.3697 46 H24 4.0395 -7.9784 -0.2112 H 1 <0> 0.3891 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 33 1 21 9 10 ar 22 9 34 1 23 10 11 ar 24 10 25 1 25 11 12 ar 26 11 35 1 27 12 13 1 28 13 14 1 29 13 36 1 30 13 37 1 31 14 15 1 32 14 38 1 33 14 39 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 40 1 40 19 41 1 41 20 21 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 24 1 46 22 23 3 47 23 44 1 48 24 45 1 49 25 46 1 @MOLECULE ZINC04097451 42 44 0 0 0 SMALL USER_CHARGES amino-methyl-BLAHol @ATOM 1 C1 4.4985 1.4799 1.0826 C.3 1 <0> -0.1928 2 C2 3.7304 2.1031 -0.0698 C.3 1 <0> -0.0296 3 C3 4.4477 1.6330 -1.3464 C.3 1 <0> -0.0991 4 C4 5.4378 2.6484 -1.9270 C.3 1 <0> -0.1260 5 C5 4.7456 3.4598 -3.0606 C.3 1 <0> -0.1237 6 C6 3.8110 4.4127 -2.4130 C.3 1 <0> -0.1314 7 C7 2.5261 3.8106 -1.9115 C.3 1 <0> -0.1249 8 C8 2.3910 4.2025 -0.4399 C.3 1 <0> -0.0909 9 H1 2.3771 5.2902 -0.3127 H 1 <0> 0.1140 10 C9 3.6258 3.5583 0.2455 C.3 1 <0> 0.0505 11 H2 4.5413 4.0683 -0.0756 H 1 <0> 0.1494 12 C10 1.1142 3.5873 0.1210 C.3 1 <0> -0.0923 13 C11 1.1761 2.0865 0.0020 C.ar 1 <0> -0.0975 14 C12 2.3681 1.4223 -0.0584 C.ar 1 <0> -0.0812 15 C13 2.4054 0.0176 -0.0271 C.ar 1 <0> -0.1401 16 C14 1.2106 -0.6846 -0.0021 C.ar 1 <0> 0.1198 17 C15 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1336 18 C16 -0.0166 1.3751 0.0096 C.ar 1 <0> -0.0897 19 O1 1.2247 -2.0443 0.0087 O.3 1 <0> -0.4985 20 H3 4.5869 0.4055 0.9214 H 1 <0> 0.0984 21 H4 5.4933 1.9220 1.1375 H 1 <0> 0.0796 22 H5 3.9667 1.6648 2.0159 H 1 <0> 0.0533 23 H6 4.9915 0.7225 -1.0949 H 1 <0> 0.0802 24 H7 3.6947 1.3950 -2.0894 H 1 <0> 0.0823 25 H8 5.7915 3.3214 -1.1479 H 1 <0> 0.0628 26 H9 6.3000 2.1123 -2.3411 H 1 <0> 0.0752 27 H10 5.4901 4.0120 -3.6349 H 1 <0> 0.0744 28 H11 4.1934 2.7897 -3.7210 H 1 <0> 0.0730 29 H12 4.3267 4.9073 -1.5999 H 1 <0> 0.0595 30 H13 3.5574 5.1743 -3.1558 H 1 <0> 0.0646 31 H14 1.6795 4.2289 -2.4786 H 1 <0> 0.0796 32 H15 2.5152 2.7302 -2.0382 H 1 <0> 0.0926 33 H16 3.4504 4.7025 1.9569 H 1 <0> 0.4348 34 H17 2.7455 3.2013 2.0803 H 1 <0> 0.4326 35 H18 0.9950 3.8716 1.1577 H 1 <0> 0.0785 36 H19 0.2704 3.9525 -0.4625 H 1 <0> 0.1030 37 H20 3.3384 -0.5098 -0.0526 H 1 <0> 0.1369 38 H21 -0.9274 -0.5552 0.0029 H 1 <0> 0.1364 39 H22 -0.9588 1.9000 0.0158 H 1 <0> 0.1349 40 H23 1.2217 -2.4447 -0.8715 H 1 <0> 0.4002 41 N1 3.5451 3.7171 1.7167 N.4 1 <0> -0.6550 42 H24 4.4033 3.3492 2.1435 H 1 <0> 0.4396 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 10 1 6 2 14 1 7 2 3 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 10 1 25 8 12 1 26 10 11 1 27 10 41 1 28 12 13 1 29 12 35 1 30 12 36 1 31 13 18 ar 32 13 14 ar 33 14 15 ar 34 15 16 ar 35 15 37 1 36 16 17 ar 37 16 19 1 38 17 18 ar 39 17 38 1 40 18 39 1 41 19 40 1 42 33 41 1 43 34 41 1 44 41 42 1 @MOLECULE ZINC01530967 58 59 0 0 0 SMALL USER_CHARGES (4-dimethylamino-1-ethyl-2,2-diphenyl-pentyl) acetate @ATOM 1 C1 -2.0020 0.5958 2.9079 C.3 1 <0> -0.1630 2 C2 -1.8866 -0.7653 2.2187 C.3 1 <0> -0.1850 3 C3 -1.3204 -0.5773 0.8098 C.3 1 <0> 0.0843 4 H1 -0.3567 -0.0715 0.8700 H 1 <0> 0.0836 5 C4 -1.1386 -1.9440 0.1466 C.3 1 <0> 0.0233 6 C5 -0.1932 -2.7995 0.9924 C.3 1 <0> -0.1387 7 C6 1.2091 -2.1882 0.9659 C.3 1 <0> 0.0196 8 H2 1.5214 -2.0402 -0.0678 H 1 <0> 0.1400 9 C7 2.1900 -3.1317 1.6649 C.3 1 <0> -0.1776 10 C8 1.1293 -1.0819 3.1182 C.3 1 <0> -0.0610 11 C9 2.3556 -0.0799 1.2866 C.3 1 <0> -0.0484 12 C10 -2.4754 -2.6311 0.0371 C.ar 1 <0> -0.0815 13 C11 -3.6358 -1.9336 0.3158 C.ar 1 <0> -0.1151 14 C12 -4.8624 -2.5625 0.2106 C.ar 1 <0> -0.1149 15 C13 -4.9277 -3.8917 -0.1631 C.ar 1 <0> -0.1069 16 C14 -3.7669 -4.5907 -0.4367 C.ar 1 <0> -0.1131 17 C15 -2.5407 -3.9603 -0.3366 C.ar 1 <0> -0.1129 18 C16 -0.5538 -1.7605 -1.2301 C.ar 1 <0> -0.0914 19 C17 -0.2827 -2.8631 -2.0185 C.ar 1 <0> -0.1084 20 C18 0.2492 -2.6946 -3.2832 C.ar 1 <0> -0.1051 21 C19 0.5198 -1.4239 -3.7555 C.ar 1 <0> -0.1066 22 C20 0.2536 -0.3215 -2.9651 C.ar 1 <0> -0.1090 23 C21 -0.2832 -0.4898 -1.7024 C.ar 1 <0> -0.1317 24 O1 -2.2395 0.2246 0.0219 O.3 1 <0> -0.3186 25 C22 -2.0647 1.5552 0.0492 C.2 1 <0> 0.4595 26 O2 -1.1733 2.0340 0.7095 O.2 1 <0> -0.5132 27 C23 -2.9803 2.4518 -0.7438 C.3 1 <0> -0.1555 28 H3 -2.4053 0.4618 3.9116 H 1 <0> 0.0779 29 H4 -1.0158 1.0558 2.9710 H 1 <0> 0.0586 30 H5 -2.6669 1.2394 2.3320 H 1 <0> 0.0629 31 H6 -1.2216 -1.4089 2.7946 H 1 <0> 0.0867 32 H7 -2.8728 -1.2253 2.1556 H 1 <0> 0.1183 33 H8 -0.5554 -2.8336 2.0199 H 1 <0> 0.1031 34 H9 -0.1567 -3.8104 0.5863 H 1 <0> 0.1288 35 H10 1.8777 -3.2797 2.6987 H 1 <0> 0.0847 36 H11 2.2021 -4.0913 1.1480 H 1 <0> 0.1055 37 H12 3.1890 -2.6962 1.6460 H 1 <0> 0.0829 38 H13 2.0643 -1.5183 3.4696 H 1 <0> 0.1305 39 H14 0.9741 -0.1175 3.6019 H 1 <0> 0.1226 40 H15 0.3025 -1.7485 3.3632 H 1 <0> 0.1209 41 H16 2.3399 0.1018 0.2120 H 1 <0> 0.1172 42 H17 2.3187 0.8719 1.8166 H 1 <0> 0.1231 43 H18 3.2711 -0.6085 1.5524 H 1 <0> 0.1256 44 H19 -3.5845 -0.8963 0.6121 H 1 <0> 0.1443 45 H20 -5.7693 -2.0165 0.4248 H 1 <0> 0.1270 46 H21 -5.8857 -4.3843 -0.2409 H 1 <0> 0.1273 47 H22 -3.8179 -5.6293 -0.7283 H 1 <0> 0.1278 48 H23 -1.6338 -4.5065 -0.5500 H 1 <0> 0.1225 49 H24 -0.4900 -3.8561 -1.6478 H 1 <0> 0.1297 50 H25 0.4575 -3.5558 -3.9007 H 1 <0> 0.1318 51 H26 0.9395 -1.2924 -4.7419 H 1 <0> 0.1308 52 H27 0.4653 0.6712 -3.3339 H 1 <0> 0.1280 53 H28 -0.4908 0.3714 -1.0847 H 1 <0> 0.1091 54 H29 -3.7160 1.8447 -1.2713 H 1 <0> 0.0985 55 H30 -3.4920 3.1373 -0.0684 H 1 <0> 0.1155 56 H31 -2.3950 3.0219 -1.4654 H 1 <0> 0.1144 57 N1 1.1691 -0.8809 1.6544 N.4 1 <0> -0.4282 58 H32 0.3232 -0.3767 1.3638 H 1 <0> 0.4196 @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 5 1 10 3 24 1 11 5 6 1 12 5 12 1 13 5 18 1 14 6 7 1 15 6 33 1 16 6 34 1 17 7 8 1 18 7 9 1 19 7 57 1 20 9 35 1 21 9 36 1 22 9 37 1 23 10 38 1 24 10 39 1 25 10 40 1 26 10 57 1 27 11 41 1 28 11 42 1 29 11 43 1 30 11 57 1 31 12 17 ar 32 12 13 ar 33 13 14 ar 34 13 44 1 35 14 15 ar 36 14 45 1 37 15 16 ar 38 15 46 1 39 16 17 ar 40 16 47 1 41 17 48 1 42 18 23 ar 43 18 19 ar 44 19 20 ar 45 19 49 1 46 20 21 ar 47 20 50 1 48 21 22 ar 49 21 51 1 50 22 23 ar 51 22 52 1 52 23 53 1 53 24 25 1 54 25 26 2 55 25 27 1 56 27 54 1 57 27 55 1 58 27 56 1 59 57 58 1 @MOLECULE ZINC04097457 50 53 0 0 0 SMALL USER_CHARGES 7-(2-formyloxy-2-phenyl-acetyl)amino-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid @ATOM 1 C1 -0.0316 1.8163 0.6486 C.3 1 <0> 0.0894 2 N1 -0.8752 2.1227 1.8065 N.pl3 1 <0> -0.3718 3 C2 -2.2248 2.2272 1.8357 C.2 1 <0> 0.2224 4 N2 -2.5639 2.5105 3.0748 N.2 1 <0> -0.3292 5 N3 -1.5202 2.5990 3.8177 N.2 1 <0> -0.0320 6 N4 -0.4564 2.3774 3.1242 N.2 1 <0> -0.0939 7 S1 -3.3207 2.0184 0.4720 S.3 1 <0> 0.0284 8 C3 -4.9062 2.3081 1.2957 C.3 1 <0> -0.0465 9 C4 -6.0242 2.1775 0.2936 C.2 1 <0> -0.2165 10 C5 -6.6995 1.0387 0.3293 C.2 1 <0> 0.1874 11 N5 -7.7980 0.8405 -0.5238 N.am 1 <0> -0.5643 12 C6 -8.0844 1.5848 -1.7915 C.3 1 <0> 0.1290 13 H1 -7.5453 1.2636 -2.6827 H 1 <0> 0.1525 14 C7 -9.5026 1.0427 -1.6486 C.3 1 <0> 0.1287 15 H2 -9.8424 0.4733 -2.5137 H 1 <0> 0.1546 16 C8 -8.9670 0.1769 -0.5210 C.2 1 <0> 0.5330 17 O1 -9.4158 -0.7463 0.1251 O.2 1 <0> -0.4391 18 N6 -10.4742 2.0468 -1.2083 N.am 1 <0> -0.6907 19 C9 -11.7799 1.8976 -1.5071 C.2 1 <0> 0.5043 20 O2 -12.1506 0.9321 -2.1405 O.2 1 <0> -0.5041 21 C10 -12.7794 2.9305 -1.0541 C.3 1 <0> 0.1317 22 H3 -12.4713 3.9142 -1.4085 H 1 <0> 0.1188 23 C11 -12.8472 2.9376 0.4514 C.ar 1 <0> -0.1117 24 C12 -13.5944 1.9818 1.1141 C.ar 1 <0> -0.0779 25 C13 -13.6527 1.9854 2.4952 C.ar 1 <0> -0.1183 26 C14 -12.9723 2.9509 3.2132 C.ar 1 <0> -0.1004 27 C15 -12.2293 3.9098 2.5503 C.ar 1 <0> -0.1159 28 C16 -12.1668 3.9031 1.1694 C.ar 1 <0> -0.0997 29 O3 -14.0875 2.6086 -1.5960 O.3 1 <0> -0.3317 30 C17 -14.3965 3.1311 -2.7932 C.2 1 <0> 0.4610 31 O4 -15.4708 2.8984 -3.2948 O.2 1 <0> -0.4710 32 S2 -7.8765 3.3487 -1.3735 S.3 1 <0> -0.2314 33 C18 -6.2226 3.3469 -0.6145 C.3 1 <0> -0.0120 34 C19 -6.2999 -0.0226 1.2710 C.2 1 <0> 0.4957 35 O5 -5.5322 -0.8941 0.9141 O.co2 1 <0> -0.5981 36 H4 0.1089 0.7378 0.5766 H 1 <0> 0.0934 37 H5 0.9372 2.3019 0.7662 H 1 <0> 0.1027 38 H6 -0.5132 2.1813 -0.2586 H 1 <0> 0.0997 39 H7 -5.0425 1.5740 2.0899 H 1 <0> 0.1272 40 H8 -4.9161 3.3111 1.7224 H 1 <0> 0.1059 41 H9 -10.1778 2.8191 -0.7016 H 1 <0> 0.4172 42 H10 -14.1296 1.2301 0.5529 H 1 <0> 0.1308 43 H11 -14.2335 1.2364 3.0131 H 1 <0> 0.1277 44 H12 -13.0214 2.9564 4.2921 H 1 <0> 0.1268 45 H13 -11.6980 4.6644 3.1113 H 1 <0> 0.1301 46 H14 -11.5866 4.6525 0.6515 H 1 <0> 0.1292 47 H15 -13.6848 3.7594 -3.3081 H 1 <0> 0.1271 48 H16 -6.0944 4.2657 -0.0422 H 1 <0> 0.1223 49 H17 -5.4718 3.3139 -1.4040 H 1 <0> 0.0982 50 O6 -6.7862 -0.0263 2.5279 O.co2 1 <0> -0.7190 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 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 39 1 14 8 40 1 15 9 33 1 16 9 10 2 17 10 11 1 18 10 34 1 19 11 16 am 20 11 12 1 21 12 13 1 22 12 14 1 23 12 32 1 24 14 15 1 25 14 16 1 26 14 18 1 27 16 17 2 28 18 19 am 29 18 41 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 42 1 39 25 26 ar 40 25 43 1 41 26 27 ar 42 26 44 1 43 27 28 ar 44 27 45 1 45 28 46 1 46 29 30 1 47 30 31 2 48 30 47 1 49 32 33 1 50 33 48 1 51 33 49 1 52 34 35 2 53 34 50 1 @MOLECULE ZINC00896747 45 47 0 0 0 SMALL USER_CHARGES 3-ethyl-2-methyl-5-(morpholinomethyl)-1,5,6,7-tetrahydroindol-4-one @ATOM 1 C1 3.6482 6.7452 3.7925 C.3 1 <0> -0.1427 2 C2 3.8306 5.2382 3.9838 C.3 1 <0> -0.0546 3 C3 2.8463 4.7395 5.0102 C.2 1 <0> -0.0831 4 C4 3.0347 4.6561 6.3434 C.2 1 <0> 0.0104 5 N1 1.9041 4.1524 6.9285 N.pl3 1 <0> -0.5199 6 H1 1.7952 3.9980 7.8799 H 1 <0> 0.4220 7 C5 0.9714 3.9033 6.0038 C.2 1 <0> 0.0977 8 C6 1.5012 4.2498 4.7666 C.2 1 <0> -0.2803 9 C7 0.7378 4.0957 3.5238 C.2 1 <0> 0.4339 10 O1 1.1043 4.5740 2.4706 O.2 1 <0> -0.4766 11 C8 -0.5479 3.2911 3.6523 C.3 1 <0> -0.1505 12 H2 -0.3288 2.3160 3.6876 H 1 <0> 0.1136 13 C9 -1.2587 3.7187 4.9404 C.3 1 <0> -0.0998 14 C10 -0.4215 3.3518 6.1693 C.3 1 <0> -0.0611 15 C11 -1.4514 3.5678 2.4490 C.3 1 <0> 0.0068 16 C12 -0.7311 1.5804 1.2663 C.3 1 <0> -0.0441 17 C13 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0353 18 O2 -0.7060 1.5604 -1.1493 O.3 1 <0> -0.3561 19 C14 -0.8066 2.9854 -1.2162 C.3 1 <0> 0.0342 20 C15 -1.5340 3.4993 0.0291 C.3 1 <0> -0.0364 21 C16 4.2912 5.0550 7.0736 C.3 1 <0> -0.0919 22 H3 4.3601 7.1060 3.0501 H 1 <0> 0.0598 23 H4 2.6331 6.9479 3.4510 H 1 <0> 0.0533 24 H5 3.8215 7.2554 4.7400 H 1 <0> 0.0542 25 H6 4.8457 5.0356 4.3253 H 1 <0> 0.0727 26 H7 3.6573 4.7281 3.0363 H 1 <0> 0.0725 27 H8 -1.4161 4.7971 4.9223 H 1 <0> 0.0871 28 H9 -2.2239 3.2161 5.0014 H 1 <0> 0.0997 29 H10 -0.8785 3.7791 7.0618 H 1 <0> 0.0989 30 H11 -0.3751 2.2673 6.2676 H 1 <0> 0.0982 31 H12 -1.6041 4.6424 2.3488 H 1 <0> 0.1353 32 H13 -2.4130 3.0762 2.5961 H 1 <0> 0.1410 33 H14 -1.7355 1.1585 1.3016 H 1 <0> 0.1415 34 H15 -0.1736 1.2692 2.1497 H 1 <0> 0.1349 35 H16 0.0021 -0.0041 0.0020 H 1 <0> 0.1419 36 H17 1.0097 1.4637 0.0003 H 1 <0> 0.0801 37 H18 0.1924 3.4192 -1.2591 H 1 <0> 0.0814 38 H19 -1.3654 3.2694 -2.1079 H 1 <0> 0.1426 39 H20 -1.5626 4.5887 0.0104 H 1 <0> 0.1403 40 H21 -2.5512 3.1080 0.0439 H 1 <0> 0.1393 41 H22 4.2266 6.1044 7.3612 H 1 <0> 0.0784 42 H23 4.4034 4.4399 7.9664 H 1 <0> 0.0697 43 H24 5.1522 4.9093 6.4214 H 1 <0> 0.0871 44 N2 -0.7913 3.0572 1.2280 N.4 1 <0> -0.3994 45 H25 0.1646 3.4295 1.1849 H 1 <0> 0.4329 @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 8 1 9 3 4 2 10 4 5 1 11 4 21 1 12 5 6 1 13 5 7 1 14 7 14 1 15 7 8 2 16 8 9 1 17 9 10 2 18 9 11 1 19 11 12 1 20 11 13 1 21 11 15 1 22 13 14 1 23 13 27 1 24 13 28 1 25 14 29 1 26 14 30 1 27 15 31 1 28 15 32 1 29 15 44 1 30 16 17 1 31 16 33 1 32 16 34 1 33 16 44 1 34 17 18 1 35 17 35 1 36 17 36 1 37 18 19 1 38 19 20 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 43 20 44 1 44 21 41 1 45 21 42 1 46 21 43 1 47 44 45 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 ZINC03871960 58 61 0 0 0 SMALL USER_CHARGES 8-[2-(2-aminothiazol-4-yl)-2-(1-carboxy-1-methyl-ethoxy)imino-acetyl]amino-7-oxo-4-(1-pyridylmethyl)-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylic acid @ATOM 1 C1 -0.5054 2.6852 -3.9078 C.3 1 <0> -0.1464 2 C2 -0.3652 3.7444 -2.8127 C.3 1 <0> 0.0610 3 C3 -1.0580 3.2559 -1.5390 C.3 1 <0> -0.1448 4 C4 -1.0053 5.0292 -3.2715 C.2 1 <0> 0.4856 5 O1 -0.3268 6.0137 -3.4458 O.co2 1 <0> -0.6059 6 O2 1.0199 3.9716 -2.5443 O.3 1 <0> -0.1283 7 N1 1.7405 2.8007 -2.2056 N.2 1 <0> -0.2622 8 C5 2.9891 2.8861 -1.8436 C.2 1 <0> 0.1353 9 C6 3.7776 1.6568 -1.6123 C.2 1 <0> 0.1416 10 C7 3.1711 0.4293 -1.6365 C.2 1 <0> -0.1780 11 S1 4.5659 -0.6387 -1.3049 S.3 1 <0> 0.0048 12 C8 5.8047 0.6421 -1.1684 C.2 1 <0> 0.3940 13 N2 5.0870 1.7295 -1.3772 N.2 1 <0> -0.5690 14 N3 7.1594 0.5247 -0.9067 N.pl3 1 <0> -0.7946 15 C9 3.6192 4.2153 -1.6637 C.2 1 <0> 0.5309 16 O3 2.9476 5.2236 -1.7573 O.2 1 <0> -0.4774 17 N4 4.9370 4.3057 -1.3963 N.am 1 <0> -0.6939 18 C10 5.5781 5.6201 -1.3082 C.3 1 <0> 0.1269 19 H1 4.8903 6.4073 -0.9993 H 1 <0> 0.1507 20 C11 6.8881 5.6110 -0.5276 C.3 1 <0> 0.1343 21 H2 7.0276 6.4389 0.1675 H 1 <0> 0.1509 22 N5 7.5500 5.7333 -1.8655 N.am 1 <0> -0.5729 23 C12 6.4049 5.9784 -2.5314 C.2 1 <0> 0.5339 24 O4 6.1386 6.3405 -3.6579 O.2 1 <0> -0.4149 25 C13 8.8976 5.4656 -2.1577 C.2 1 <0> 0.1654 26 C14 9.6182 4.7059 -1.3467 C.2 1 <0> -0.2313 27 C15 9.2104 4.0822 -0.0519 C.3 1 <0> -0.0386 28 S2 7.4014 3.9835 0.1182 S.3 1 <0> -0.1975 29 C16 11.0335 4.4350 -1.7877 C.3 1 <0> 0.0139 30 N6 11.9235 5.4544 -1.2265 N.ar 1 <0> -0.2932 31 C17 11.7914 6.7072 -1.6165 C.ar 1 <0> 0.1434 32 C18 12.6098 7.6967 -1.1054 C.ar 1 <0> -0.1363 33 C19 13.5842 7.3563 -0.1797 C.ar 1 <0> -0.0247 34 C20 13.6963 6.0281 0.2023 C.ar 1 <0> -0.1397 35 C21 12.8392 5.0943 -0.3485 C.ar 1 <0> 0.0983 36 C22 9.5121 6.0321 -3.3719 C.2 1 <0> 0.4804 37 O5 8.8870 6.8133 -4.0614 O.co2 1 <0> -0.5337 38 H3 -0.0424 1.7559 -3.5759 H 1 <0> 0.0558 39 H4 -1.5619 2.5119 -4.1125 H 1 <0> 0.0710 40 H5 -0.0119 3.0332 -4.8152 H 1 <0> 0.0523 41 H6 -0.9581 4.0105 -0.7588 H 1 <0> 0.0518 42 H7 -2.1145 3.0826 -1.7437 H 1 <0> 0.0739 43 H8 -0.5950 2.3266 -1.2071 H 1 <0> 0.0494 44 H9 2.1353 0.1762 -1.8080 H 1 <0> 0.2071 45 H10 7.5526 -0.3512 -0.7686 H 1 <0> 0.4201 46 H11 7.7152 1.3185 -0.8613 H 1 <0> 0.4145 47 H12 5.4611 3.5006 -1.2621 H 1 <0> 0.4278 48 H13 9.6117 4.6760 0.7694 H 1 <0> 0.0888 49 H14 9.6268 3.0763 0.0021 H 1 <0> 0.1176 50 H15 11.3415 3.4503 -1.4360 H 1 <0> 0.0981 51 H16 11.0871 4.4652 -2.8760 H 1 <0> 0.2402 52 H17 11.0326 6.9634 -2.3410 H 1 <0> 0.2184 53 H18 12.4943 8.7215 -1.4260 H 1 <0> 0.1733 54 H19 14.2405 8.1077 0.2338 H 1 <0> 0.1631 55 H20 14.4438 5.7272 0.9214 H 1 <0> 0.1712 56 H21 12.9200 4.0578 -0.0562 H 1 <0> 0.1921 57 O6 -2.3293 5.0800 -3.4866 O.co2 1 <0> -0.7503 58 O7 10.7673 5.6834 -3.7174 O.co2 1 <0> -0.7040 @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 6 1 8 3 41 1 9 3 42 1 10 3 43 1 11 4 5 2 12 4 57 1 13 6 7 1 14 7 8 2 15 8 9 1 16 8 15 1 17 9 13 1 18 9 10 2 19 10 11 1 20 10 44 1 21 11 12 1 22 12 13 2 23 12 14 1 24 14 45 1 25 14 46 1 26 15 16 2 27 15 17 am 28 17 18 1 29 17 47 1 30 18 19 1 31 18 23 1 32 18 20 1 33 20 21 1 34 20 28 1 35 20 22 1 36 22 23 am 37 22 25 1 38 23 24 2 39 25 26 2 40 25 36 1 41 26 27 1 42 26 29 1 43 27 28 1 44 27 48 1 45 27 49 1 46 29 30 1 47 29 50 1 48 29 51 1 49 30 35 ar 50 30 31 ar 51 31 32 ar 52 31 52 1 53 32 33 ar 54 32 53 1 55 33 34 ar 56 33 54 1 57 34 35 ar 58 34 55 1 59 35 56 1 60 36 37 2 61 36 58 1 @MOLECULE ZINC01531006 28 27 0 0 0 SMALL USER_CHARGES 2,3,4,5,6,7-hexahydroxyheptanoic acid @ATOM 1 C1 3.5350 1.7566 -1.3297 C.3 1 <0> 0.0450 2 C2 2.0996 1.2270 -1.3188 C.3 1 <0> 0.0843 3 H1 1.5467 1.6588 -2.1531 H 1 <0> 0.1107 4 C3 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0516 5 H2 1.9756 1.1836 0.8314 H 1 <0> 0.1063 6 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0550 7 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.1148 8 C5 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0672 9 H4 -0.2550 1.1461 2.1477 H 1 <0> 0.1125 10 C6 -2.1980 1.1548 1.2173 C.3 1 <0> 0.0349 11 H5 -2.2635 0.0674 1.2557 H 1 <0> 0.1017 12 C7 -2.9311 1.7442 2.3947 C.2 1 <0> 0.4480 13 O1 -3.8046 2.5596 2.2158 O.co2 1 <0> -0.6305 14 O2 -2.7890 1.6250 0.0042 O.3 1 <0> -0.5364 15 O3 -0.6468 3.0043 1.3339 O.3 1 <0> -0.5272 16 O4 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5274 17 O5 1.4062 3.0388 0.1224 O.3 1 <0> -0.5298 18 O6 2.1161 -0.1964 -1.4441 O.3 1 <0> -0.5427 19 O7 4.1293 1.4960 -2.6029 O.3 1 <0> -0.5665 20 H6 3.5273 2.8309 -1.1454 H 1 <0> 0.0632 21 H7 4.1120 1.2584 -0.5506 H 1 <0> 0.0465 22 H8 -2.7661 2.5864 -0.0976 H 1 <0> 0.3594 23 H9 -1.0494 3.4573 0.5804 H 1 <0> 0.3534 24 H10 -0.7557 2.5229 -1.2101 H 1 <0> 0.3570 25 H11 0.9300 3.4906 -0.5877 H 1 <0> 0.3666 26 H12 2.5923 -0.6482 -0.7340 H 1 <0> 0.3706 27 H13 5.0420 1.8055 -2.6817 H 1 <0> 0.3766 28 O8 -2.6137 1.3632 3.6420 O.co2 1 <0> -0.7650 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 1 15 8 10 1 16 8 15 1 17 10 11 1 18 10 12 1 19 10 14 1 20 12 13 2 21 12 28 1 22 14 22 1 23 15 23 1 24 16 24 1 25 17 25 1 26 18 26 1 27 19 27 1 @MOLECULE ZINC01531007 28 27 0 0 0 SMALL USER_CHARGES 2,3,4,5,6,7-hexahydroxyheptanoic acid @ATOM 1 C1 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0451 2 C2 1.1449 3.0852 0.0077 C.3 1 <0> 0.0838 3 H1 0.5164 3.3969 -0.8265 H 1 <0> 0.1104 4 C3 2.5273 3.7266 -0.1278 C.3 1 <0> 0.0525 5 H2 3.1558 3.4149 0.7064 H 1 <0> 0.1056 6 C4 2.3858 5.2500 -0.1183 C.3 1 <0> 0.0540 7 H3 2.0115 5.5741 0.8528 H 1 <0> 0.1197 8 C5 3.7507 5.8906 -0.3784 C.3 1 <0> 0.0707 9 H4 4.4242 5.6584 0.4466 H 1 <0> 0.0946 10 C6 3.5886 7.4077 -0.4928 C.3 1 <0> 0.0371 11 H5 2.9151 7.6399 -1.3178 H 1 <0> 0.1012 12 C7 4.9330 8.0386 -0.7490 C.2 1 <0> 0.4393 13 O1 5.4208 8.7764 0.0742 O.co2 1 <0> -0.6372 14 O2 3.0453 7.9219 0.7248 O.3 1 <0> -0.5520 15 O3 4.2940 5.3764 -1.5959 O.3 1 <0> -0.5104 16 O4 1.4697 5.6497 -1.1395 O.3 1 <0> -0.5430 17 O5 3.1266 3.3116 -1.3569 O.3 1 <0> -0.5294 18 O6 0.5456 3.5002 1.2368 O.3 1 <0> -0.5422 19 O7 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5665 20 H6 1.8401 1.2428 0.8812 H 1 <0> 0.0465 21 H7 1.8231 1.2523 -0.8987 H 1 <0> 0.0636 22 H8 3.5935 7.7514 1.5030 H 1 <0> 0.3687 23 H9 3.7458 5.5469 -2.3741 H 1 <0> 0.3589 24 H10 1.7395 5.3938 -2.0321 H 1 <0> 0.3621 25 H11 2.6203 3.5560 -2.1436 H 1 <0> 0.3677 26 H12 1.0519 3.2558 2.0235 H 1 <0> 0.3704 27 H13 0.0021 -0.0041 0.0020 H 1 <0> 0.3766 28 O8 5.5885 7.7810 -1.8916 O.co2 1 <0> -0.7477 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 1 15 8 10 1 16 8 15 1 17 10 11 1 18 10 12 1 19 10 14 1 20 12 13 2 21 12 28 1 22 14 22 1 23 15 23 1 24 16 24 1 25 17 25 1 26 18 26 1 27 19 27 1 @MOLECULE ZINC08585133 71 74 0 0 0 SMALL USER_CHARGES [2-(17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] propanoate @ATOM 1 C1 -1.9182 -1.2936 -2.7069 C.3 1 <0> -0.1442 2 C2 -1.9992 0.0461 -1.9724 C.3 1 <0> -0.1148 3 C3 -0.6231 0.6540 -1.8831 C.2 1 <0> 0.4588 4 O1 0.3251 0.0750 -2.3581 O.2 1 <0> -0.5042 5 O2 -0.4508 1.8386 -1.2758 O.3 1 <0> -0.3386 6 C4 0.9020 2.3637 -1.2269 C.3 1 <0> 0.0302 7 C5 0.9002 3.6908 -0.5129 C.2 1 <0> 0.3634 8 O3 -0.1451 4.1978 -0.1834 O.2 1 <0> -0.3953 9 C6 2.1961 4.3816 -0.2116 C.3 1 <0> 0.0997 10 C7 2.6689 4.0431 1.2266 C.3 1 <0> -0.1062 11 C8 2.4333 5.3166 2.0849 C.3 1 <0> -0.1141 12 C9 1.4866 6.1528 1.2152 C.3 1 <0> -0.0886 13 H1 0.4785 5.6906 1.2824 H 1 <0> 0.0945 14 C10 2.0496 5.9153 -0.1982 C.3 1 <0> -0.0479 15 C11 1.1313 6.5204 -1.2204 C.3 1 <0> -0.1431 16 C12 0.8125 7.9922 -0.9019 C.3 1 <0> 0.1219 17 H2 -0.2743 8.0854 -0.7783 H 1 <0> 0.0573 18 C13 1.5193 8.5131 0.3324 C.3 1 <0> -0.0528 19 H3 2.5985 8.6127 0.1143 H 1 <0> 0.0906 20 C14 1.3354 7.6074 1.5507 C.3 1 <0> -0.0656 21 H4 0.3057 7.7112 1.9381 H 1 <0> 0.0806 22 C15 2.2637 8.0435 2.6850 C.3 1 <0> -0.1116 23 C16 1.8989 9.4739 3.1198 C.3 1 <0> -0.0965 24 C17 1.9567 10.3430 1.8773 C.2 1 <0> -0.0359 25 C18 2.7544 11.3992 1.8543 C.2 1 <0> -0.2236 26 C19 2.8346 12.2496 0.6545 C.2 1 <0> 0.4073 27 O4 3.6299 13.1699 0.5948 O.2 1 <0> -0.4636 28 C20 1.9315 11.9603 -0.4732 C.2 1 <0> -0.2316 29 C21 1.1344 10.9009 -0.4207 C.2 1 <0> -0.0382 30 C22 1.1004 9.9354 0.7062 C.3 1 <0> -0.0104 31 C23 -0.3475 9.9220 1.1841 C.3 1 <0> -0.1488 32 O5 1.1906 8.7771 -2.0453 O.3 1 <0> -0.5677 33 C24 3.4804 6.4495 -0.3595 C.3 1 <0> -0.1541 34 O6 3.2161 4.0013 -1.1727 O.3 1 <0> -0.3072 35 C25 2.9404 4.2139 -2.4722 C.2 1 <0> 0.5951 36 O7 1.8396 4.6053 -2.8033 O.2 1 <0> -0.5344 37 O8 3.8843 3.9928 -3.4050 O.3 1 <0> -0.3252 38 C26 3.5166 4.2433 -4.7872 C.3 1 <0> 0.0766 39 C27 4.7094 3.9385 -5.6955 C.3 1 <0> -0.1556 40 H5 -1.5255 -1.1343 -3.7111 H 1 <0> 0.0646 41 H6 -1.2580 -1.9678 -2.1613 H 1 <0> 0.0650 42 H7 -2.9135 -1.7333 -2.7715 H 1 <0> 0.0735 43 H8 -2.3919 -0.1132 -0.9682 H 1 <0> 0.1088 44 H9 -2.6595 0.7202 -2.5181 H 1 <0> 0.1087 45 H10 1.4911 1.7219 -0.7360 H 1 <0> 0.0917 46 H11 1.2767 2.4976 -2.2417 H 1 <0> 0.1026 47 H12 2.0846 3.2132 1.6229 H 1 <0> 0.0861 48 H13 3.7276 3.7870 1.2206 H 1 <0> 0.1037 49 H14 3.3663 5.8367 2.2808 H 1 <0> 0.0863 50 H15 1.9460 5.0505 3.0268 H 1 <0> 0.0816 51 H16 1.6003 6.4678 -2.2151 H 1 <0> 0.0908 52 H17 0.1811 5.9761 -1.2795 H 1 <0> 0.0819 53 H18 2.1411 7.3684 3.5300 H 1 <0> 0.0796 54 H19 3.2943 8.0219 2.3384 H 1 <0> 0.0706 55 H20 0.9073 9.4934 3.5619 H 1 <0> 0.0888 56 H21 2.6316 9.8297 3.8483 H 1 <0> 0.0808 57 H22 3.3533 11.6362 2.7238 H 1 <0> 0.1358 58 H23 1.9266 12.6030 -1.3434 H 1 <0> 0.1371 59 H24 0.4644 10.7321 -1.2524 H 1 <0> 0.1317 60 H25 -0.4365 9.2734 2.0556 H 1 <0> 0.0723 61 H26 -0.6512 10.9340 1.4518 H 1 <0> 0.0631 62 H27 -0.9900 9.5490 0.3864 H 1 <0> 0.0673 63 H28 0.7257 8.5368 -2.8585 H 1 <0> 0.3791 64 H29 3.9428 5.9915 -1.2339 H 1 <0> 0.0577 65 H30 3.4519 7.5315 -0.4885 H 1 <0> 0.0765 66 H31 4.0620 6.2048 0.5293 H 1 <0> 0.0689 67 H32 2.6780 3.6035 -5.0618 H 1 <0> 0.0773 68 H33 3.2294 5.2884 -4.9031 H 1 <0> 0.0791 69 H34 5.5481 4.5784 -5.4210 H 1 <0> 0.0715 70 H35 4.9966 2.8934 -5.5796 H 1 <0> 0.0713 71 H36 4.4334 4.1265 -6.7331 H 1 <0> 0.0897 @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 7 1 12 6 45 1 13 6 46 1 14 7 8 2 15 7 9 1 16 9 14 1 17 9 10 1 18 9 34 1 19 10 11 1 20 10 47 1 21 10 48 1 22 11 12 1 23 11 49 1 24 11 50 1 25 12 13 1 26 12 20 1 27 12 14 1 28 14 15 1 29 14 33 1 30 15 16 1 31 15 51 1 32 15 52 1 33 16 17 1 34 16 18 1 35 16 32 1 36 18 19 1 37 18 30 1 38 18 20 1 39 20 21 1 40 20 22 1 41 22 23 1 42 22 53 1 43 22 54 1 44 23 24 1 45 23 55 1 46 23 56 1 47 24 30 1 48 24 25 2 49 25 26 1 50 25 57 1 51 26 27 2 52 26 28 1 53 28 29 2 54 28 58 1 55 29 30 1 56 29 59 1 57 30 31 1 58 31 60 1 59 31 61 1 60 31 62 1 61 32 63 1 62 33 64 1 63 33 65 1 64 33 66 1 65 34 35 1 66 35 36 2 67 35 37 1 68 37 38 1 69 38 39 1 70 38 67 1 71 38 68 1 72 39 69 1 73 39 70 1 74 39 71 1 @MOLECULE ZINC04097476 28 28 0 0 0 SMALL USER_CHARGES 3,5-bis(acetylamino)-2,4,6-triiodo-benzoic acid @ATOM 1 C1 2.5232 0.4766 -1.0075 C.3 1 <0> -0.1631 2 C2 1.1861 1.0351 -0.5935 C.2 1 <0> 0.4924 3 O1 0.9558 1.2521 0.5774 O.2 1 <0> -0.4869 4 N1 0.2463 1.2936 -1.5243 N.am 1 <0> -0.6820 5 C3 -1.0317 1.7098 -1.1320 C.ar 1 <0> 0.2258 6 C4 -1.1768 2.8100 -0.3006 C.ar 1 <0> -0.0946 7 C5 -2.4523 3.2279 0.0851 C.ar 1 <0> 0.0154 8 C6 -3.5763 2.5281 -0.3591 C.ar 1 <0> -0.0950 9 C7 -3.4222 1.4253 -1.1853 C.ar 1 <0> 0.2259 10 C8 -2.1522 1.0166 -1.5716 C.ar 1 <0> -0.1514 11 I1 -1.9260 -0.6497 -2.8212 I 1 <0> -0.0261 12 N2 -4.5484 0.7230 -1.6313 N.am 1 <0> -0.6821 13 C9 -5.5458 1.3773 -2.2587 C.2 1 <0> 0.4910 14 O2 -5.5133 2.5861 -2.3524 O.2 1 <0> -0.4845 15 C10 -6.7013 0.6069 -2.8438 C.3 1 <0> -0.1628 16 I2 -5.4927 3.1442 0.2215 I 1 <0> 0.0137 17 C11 -2.6118 4.4027 0.9650 C.2 1 <0> 0.4974 18 O3 -2.6220 4.2611 2.1715 O.co2 1 <0> -0.5974 19 I3 0.5147 3.8490 0.3691 I 1 <0> 0.0131 20 H1 3.2118 1.2963 -1.2121 H 1 <0> 0.0950 21 H2 2.9231 -0.1420 -0.2040 H 1 <0> 0.0964 22 H3 2.4016 -0.1287 -1.9058 H 1 <0> 0.0801 23 H4 0.4565 1.1952 -2.4661 H 1 <0> 0.4117 24 H5 -4.6108 -0.2344 -1.4887 H 1 <0> 0.4114 25 H6 -7.4859 0.5038 -2.0942 H 1 <0> 0.0948 26 H7 -7.0934 1.1414 -3.7090 H 1 <0> 0.0965 27 H8 -6.3604 -0.3817 -3.1513 H 1 <0> 0.0800 28 O4 -2.7459 5.6319 0.4299 O.co2 1 <0> -0.7146 @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 10 ar 10 5 6 ar 11 6 7 ar 12 6 19 1 13 7 8 ar 14 7 17 1 15 8 9 ar 16 8 16 1 17 9 10 ar 18 9 12 1 19 10 11 1 20 12 13 am 21 12 24 1 22 13 14 2 23 13 15 1 24 15 25 1 25 15 26 1 26 15 27 1 27 17 18 2 28 17 28 1 @MOLECULE ZINC08585135 71 74 0 0 0 SMALL USER_CHARGES [2-(17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] propanoate @ATOM 1 C1 2.4414 -4.8559 -10.3172 C.3 1 <0> -0.1438 2 C2 3.0214 -3.4824 -9.9740 C.3 1 <0> -0.1157 3 C3 3.4822 -3.4759 -8.5392 C.2 1 <0> 0.4592 4 O1 3.3592 -4.4681 -7.8607 O.2 1 <0> -0.5043 5 O2 4.0292 -2.3679 -8.0149 O.3 1 <0> -0.3387 6 C4 4.4502 -2.4339 -6.6269 C.3 1 <0> 0.0330 7 C5 5.0357 -1.1075 -6.2159 C.2 1 <0> 0.3574 8 O3 5.0093 -0.1729 -6.9803 O.2 1 <0> -0.3929 9 C6 5.6519 -0.9480 -4.8566 C.3 1 <0> 0.0993 10 C7 6.5707 0.2999 -4.8125 C.3 1 <0> -0.1357 11 C8 6.2168 1.0589 -3.5026 C.3 1 <0> -0.1162 12 C9 5.4078 0.0212 -2.7106 C.3 1 <0> -0.0787 13 H1 6.1270 -0.7361 -2.3313 H 1 <0> 0.0865 14 C10 4.5546 -0.6285 -3.8157 C.3 1 <0> -0.0243 15 C11 3.8122 -1.8265 -3.2905 C.3 1 <0> -0.1510 16 C12 3.2816 -1.5887 -1.8655 C.3 1 <0> 0.1256 17 H2 3.9433 -2.0965 -1.1563 H 1 <0> 0.0640 18 C13 3.2023 -0.1106 -1.5333 C.3 1 <0> -0.0566 19 H3 2.5763 0.3898 -2.2911 H 1 <0> 0.0890 20 C14 4.6027 0.5156 -1.5479 C.3 1 <0> -0.0713 21 H4 5.1530 0.1854 -0.6445 H 1 <0> 0.0827 22 C15 4.5176 2.0365 -1.4638 C.3 1 <0> -0.1112 23 C16 3.8646 2.4209 -0.1224 C.3 1 <0> -0.0970 24 C17 2.5277 1.7042 -0.0600 C.2 1 <0> -0.0393 25 C18 1.4238 2.4204 0.0817 C.2 1 <0> -0.2224 26 C19 0.1050 1.7628 0.1045 C.2 1 <0> 0.4061 27 O4 -0.9191 2.4214 0.1267 O.2 1 <0> -0.4626 28 C20 0.0595 0.2904 0.0935 C.2 1 <0> -0.2339 29 C21 1.1830 -0.4021 -0.0324 C.2 1 <0> -0.0390 30 C22 2.5309 0.2021 -0.2001 C.3 1 <0> -0.0022 31 C23 3.3759 -0.3641 0.9384 C.3 1 <0> -0.1469 32 O5 1.9835 -2.1936 -1.7806 O.3 1 <0> -0.5630 33 C24 3.6050 0.3651 -4.4892 C.3 1 <0> -0.1626 34 O6 6.3811 -2.1346 -4.4671 O.3 1 <0> -0.3042 35 C25 7.4380 -2.4783 -5.2251 C.2 1 <0> 0.5937 36 O7 7.6829 -1.8605 -6.2414 O.2 1 <0> -0.5339 37 O8 8.2238 -3.5065 -4.8571 O.3 1 <0> -0.3260 38 C26 9.3462 -3.8211 -5.7228 C.3 1 <0> 0.0757 39 C27 10.1178 -5.0096 -5.1459 C.3 1 <0> -0.1547 40 H5 3.2073 -5.6189 -10.1781 H 1 <0> 0.0645 41 H6 1.5954 -5.0669 -9.6629 H 1 <0> 0.0652 42 H7 2.1081 -4.8606 -11.3550 H 1 <0> 0.0735 43 H8 2.2555 -2.7194 -10.1131 H 1 <0> 0.1095 44 H9 3.8674 -3.2715 -10.6282 H 1 <0> 0.1087 45 H10 5.1403 -3.1499 -6.5216 H 1 <0> 0.0856 46 H11 3.5905 -2.6623 -5.9969 H 1 <0> 0.1078 47 H12 7.6173 -0.0057 -4.7939 H 1 <0> 0.0837 48 H13 6.3811 0.9354 -5.6759 H 1 <0> 0.1034 49 H14 7.1296 1.3201 -2.9615 H 1 <0> 0.0782 50 H15 5.6330 1.9498 -3.7094 H 1 <0> 0.0841 51 H16 4.4696 -2.7062 -3.2816 H 1 <0> 0.0867 52 H17 2.9635 -2.0563 -3.9512 H 1 <0> 0.0798 53 H18 5.5195 2.4606 -1.5071 H 1 <0> 0.0802 54 H19 3.9156 2.4225 -2.2809 H 1 <0> 0.0715 55 H20 4.5052 2.1252 0.7024 H 1 <0> 0.0881 56 H21 3.7038 3.5008 -0.0964 H 1 <0> 0.0809 57 H22 1.4922 3.4958 0.1817 H 1 <0> 0.1359 58 H23 -0.8892 -0.2223 0.1889 H 1 <0> 0.1372 59 H24 1.1126 -1.4798 0.0342 H 1 <0> 0.1372 60 H25 3.4136 -1.4504 0.8573 H 1 <0> 0.0686 61 H26 4.3863 0.0401 0.8768 H 1 <0> 0.0712 62 H27 2.9310 -0.0863 1.8939 H 1 <0> 0.0632 63 H28 1.9762 -3.1391 -1.9835 H 1 <0> 0.3806 64 H29 2.8169 0.6453 -3.7903 H 1 <0> 0.0849 65 H30 4.1605 1.2546 -4.7861 H 1 <0> 0.0770 66 H31 3.1611 -0.0972 -5.3710 H 1 <0> 0.0598 67 H32 8.9783 -4.0748 -6.7170 H 1 <0> 0.0775 68 H33 10.0070 -2.9568 -5.7896 H 1 <0> 0.0790 69 H34 10.4857 -4.7559 -4.1517 H 1 <0> 0.0713 70 H35 9.4571 -5.8739 -5.0792 H 1 <0> 0.0711 71 H36 10.9604 -5.2458 -5.7958 H 1 <0> 0.0899 @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 7 1 12 6 45 1 13 6 46 1 14 7 8 2 15 7 9 1 16 9 14 1 17 9 10 1 18 9 34 1 19 10 11 1 20 10 47 1 21 10 48 1 22 11 12 1 23 11 49 1 24 11 50 1 25 12 13 1 26 12 20 1 27 12 14 1 28 14 15 1 29 14 33 1 30 15 16 1 31 15 51 1 32 15 52 1 33 16 17 1 34 16 18 1 35 16 32 1 36 18 19 1 37 18 30 1 38 18 20 1 39 20 21 1 40 20 22 1 41 22 23 1 42 22 53 1 43 22 54 1 44 23 24 1 45 23 55 1 46 23 56 1 47 24 30 1 48 24 25 2 49 25 26 1 50 25 57 1 51 26 27 2 52 26 28 1 53 28 29 2 54 28 58 1 55 29 30 1 56 29 59 1 57 30 31 1 58 31 60 1 59 31 61 1 60 31 62 1 61 32 63 1 62 33 64 1 63 33 65 1 64 33 66 1 65 34 35 1 66 35 36 2 67 35 37 1 68 37 38 1 69 38 39 1 70 38 67 1 71 38 68 1 72 39 69 1 73 39 70 1 74 39 71 1 @MOLECULE ZINC00896717 73 77 0 0 0 SMALL USER_CHARGES @ATOM 1 H1 0.5007 1.0798 1.3042 H 1 <0> 0.0778 2 C1 0.2782 2.0210 0.8015 C.3 1 <0> -0.1232 3 C2 -0.5540 2.9313 1.7282 C.3 1 <0> -0.1231 4 C3 0.4958 3.8507 2.4002 C.3 1 <0> -0.1232 5 C4 1.4983 4.1217 1.2511 C.3 1 <0> -0.1451 6 C5 1.5831 2.7779 0.4982 C.3 1 <0> 0.1005 7 H2 2.4389 2.2041 0.8537 H 1 <0> 0.0903 8 O1 1.6987 3.0106 -0.9070 O.3 1 <0> -0.3556 9 C6 2.9437 3.0702 -1.4164 C.2 1 <0> 0.6476 10 O2 3.9058 2.9285 -0.6877 O.2 1 <0> -0.5545 11 N1 3.1229 3.2870 -2.7345 N.am 1 <0> -0.6458 12 C7 4.4172 3.4455 -3.2492 C.ar 1 <0> 0.1238 13 C8 5.4740 2.7154 -2.7079 C.ar 1 <0> -0.0960 14 C9 6.7508 2.8597 -3.2014 C.ar 1 <0> -0.1146 15 C10 6.9962 3.7405 -4.2500 C.ar 1 <0> 0.0908 16 C11 5.9324 4.4786 -4.7990 C.ar 1 <0> -0.0774 17 C12 4.6397 4.3208 -4.2950 C.ar 1 <0> -0.0849 18 C13 6.5147 5.2971 -5.8654 C.2 1 <0> -0.1533 19 C14 7.8282 5.0222 -5.8990 C.2 1 <0> 0.0643 20 N2 8.1353 4.0946 -4.9416 N.pl3 1 <0> -0.4899 21 C15 9.4748 3.5578 -4.6884 C.3 1 <0> 0.0814 22 C16 5.7784 6.2640 -6.7565 C.3 1 <0> 0.0079 23 H3 6.3241 6.3833 -7.6925 H 1 <0> 0.0801 24 H4 4.7803 5.8785 -6.9645 H 1 <0> 0.0749 25 C17 5.6676 7.5989 -6.0660 C.ar 1 <0> -0.1006 26 C18 4.5320 7.9067 -5.3396 C.ar 1 <0> -0.0987 27 C19 4.4238 9.1271 -4.7048 C.ar 1 <0> -0.0983 28 C20 5.4624 10.0544 -4.7952 C.ar 1 <0> -0.0221 29 C21 6.6068 9.7430 -5.5278 C.ar 1 <0> -0.1593 30 C22 6.7081 8.5130 -6.1566 C.ar 1 <0> 0.1104 31 O3 7.8246 8.2031 -6.8669 O.3 1 <0> -0.3183 32 C23 8.8560 9.1909 -6.9180 C.3 1 <0> 0.0265 33 H5 8.4645 10.1019 -7.3705 H 1 <0> 0.0559 34 H6 9.2024 9.4070 -5.9073 H 1 <0> 0.0544 35 H7 9.6879 8.8171 -7.5150 H 1 <0> 0.0928 36 C24 5.3493 11.3645 -4.1159 C.2 1 <0> 0.5200 37 O4 6.3574 12.2617 -4.2050 O.3 1 <0> -0.7137 38 N3 4.2810 11.6528 -3.4337 N.2 1 <0> -1.0503 39 S1 4.1545 13.1187 -2.6737 S.o2 1 <0> 2.6522 40 O5 5.1435 13.1339 -1.6535 O.2 1 <0> -1.0078 41 O6 4.1002 14.1033 -3.6969 O.2 1 <0> -1.0028 42 C25 2.5916 13.1507 -1.8606 C.ar 1 <0> -0.6367 43 C26 2.5315 13.2126 -0.4807 C.ar 1 <0> -0.0260 44 C27 1.3056 13.2377 0.1571 C.ar 1 <0> -0.1556 45 C28 0.1394 13.2014 -0.5848 C.ar 1 <0> -0.0775 46 C29 0.1996 13.1404 -1.9642 C.ar 1 <0> -0.1517 47 C30 1.4259 13.1196 -2.6025 C.ar 1 <0> 0.0267 48 C31 1.4915 13.0584 -4.1068 C.3 1 <0> -0.1661 49 H8 1.1216 4.9047 0.5929 H 1 <0> 0.0797 50 H9 2.4738 4.3962 1.6526 H 1 <0> 0.0763 51 H10 -0.2665 1.8304 -0.1232 H 1 <0> 0.0810 52 H11 -1.2622 3.5219 1.1471 H 1 <0> 0.0707 53 H12 -1.0764 2.3370 2.4779 H 1 <0> 0.0701 54 H13 0.0359 4.7791 2.7387 H 1 <0> 0.0732 55 H14 0.9859 3.3372 3.2274 H 1 <0> 0.0702 56 H15 2.3563 3.3333 -3.3270 H 1 <0> 0.4152 57 H16 5.2895 2.0304 -1.8935 H 1 <0> 0.1399 58 H17 7.5624 2.2894 -2.7743 H 1 <0> 0.1197 59 H18 3.8196 4.8826 -4.7171 H 1 <0> 0.1278 60 H19 8.5376 5.4674 -6.5810 H 1 <0> 0.1685 61 H20 9.6319 2.6697 -5.3005 H 1 <0> 0.0662 62 H21 10.2216 4.3103 -4.9416 H 1 <0> 0.0814 63 H22 9.5674 3.2941 -3.6349 H 1 <0> 0.0779 64 H23 3.7272 7.1900 -5.2692 H 1 <0> 0.1226 65 H24 3.5353 9.3646 -4.1386 H 1 <0> 0.1390 66 H25 7.4137 10.4570 -5.6014 H 1 <0> 0.1369 67 H26 3.4424 13.2410 0.0988 H 1 <0> 0.1378 68 H27 1.2586 13.2854 1.2350 H 1 <0> 0.1247 69 H28 -0.8185 13.2203 -0.0864 H 1 <0> 0.1224 70 H29 -0.7113 13.1116 -2.5437 H 1 <0> 0.1251 71 H30 1.5081 12.0168 -4.4277 H 1 <0> 0.0900 72 H31 0.6178 13.5548 -4.5291 H 1 <0> 0.0696 73 H32 2.3960 13.5593 -4.4517 H 1 <0> 0.1079 @BOND 1 1 2 1 2 2 6 1 3 2 3 1 4 2 51 1 5 3 4 1 6 3 52 1 7 3 53 1 8 4 5 1 9 4 54 1 10 4 55 1 11 5 6 1 12 5 49 1 13 5 50 1 14 6 7 1 15 6 8 1 16 8 9 1 17 9 10 2 18 9 11 am 19 11 12 1 20 11 56 1 21 12 17 ar 22 12 13 ar 23 13 14 ar 24 13 57 1 25 14 15 ar 26 14 58 1 27 15 20 1 28 15 16 ar 29 16 17 ar 30 16 18 1 31 17 59 1 32 18 19 2 33 18 22 1 34 19 20 1 35 19 60 1 36 20 21 1 37 21 61 1 38 21 62 1 39 21 63 1 40 22 23 1 41 22 24 1 42 22 25 1 43 25 30 ar 44 25 26 ar 45 26 27 ar 46 26 64 1 47 27 28 ar 48 27 65 1 49 28 29 ar 50 28 36 1 51 29 30 ar 52 29 66 1 53 30 31 1 54 31 32 1 55 32 33 1 56 32 34 1 57 32 35 1 58 36 37 1 59 36 38 2 60 38 39 1 61 39 40 2 62 39 41 2 63 39 42 1 64 42 47 ar 65 42 43 ar 66 43 44 ar 67 43 67 1 68 44 45 ar 69 44 68 1 70 45 46 ar 71 45 69 1 72 46 47 ar 73 46 70 1 74 47 48 1 75 48 71 1 76 48 72 1 77 48 73 1 @MOLECULE ZINC08585138 71 74 0 0 0 SMALL USER_CHARGES [2-(17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] propanoate @ATOM 1 C1 1.5475 5.3699 6.9048 C.3 1 <0> -0.1445 2 C2 1.9133 4.3736 5.8028 C.3 1 <0> -0.1161 3 C3 0.7540 3.4409 5.5637 C.2 1 <0> 0.4591 4 O1 -0.2607 3.5608 6.2085 O.2 1 <0> -0.5014 5 O2 0.8487 2.4771 4.6343 O.3 1 <0> -0.3367 6 C4 -0.3067 1.6155 4.4580 C.3 1 <0> 0.0243 7 C5 -0.0178 0.6020 3.3808 C.2 1 <0> 0.3611 8 O3 1.0131 0.6632 2.7550 O.2 1 <0> -0.3883 9 C6 -1.0155 -0.4880 3.0847 C.3 1 <0> 0.1093 10 C7 -0.3087 -1.6923 2.4297 C.3 1 <0> -0.1332 11 C8 -0.9431 -1.8650 1.0322 C.3 1 <0> -0.1228 12 C9 -1.4954 -0.4478 0.6956 C.3 1 <0> -0.0753 13 H1 -2.2626 -0.4758 -0.0782 H 1 <0> 0.1054 14 C10 -2.0459 0.0023 2.0592 C.3 1 <0> -0.0330 15 C11 -2.2807 1.4937 2.1362 C.3 1 <0> -0.1585 16 C12 -1.0185 2.2660 1.7573 C.3 1 <0> 0.0565 17 H2 -0.2104 2.0035 2.4401 H 1 <0> 0.0913 18 C13 -0.6237 1.8892 0.3235 C.3 1 <0> -0.0435 19 H3 -1.4382 2.1051 -0.3680 H 1 <0> 0.0868 20 C14 -0.2898 0.4000 0.2786 C.3 1 <0> -0.1091 21 H4 0.5333 0.1952 0.9631 H 1 <0> 0.1115 22 C15 0.1201 -0.0061 -1.1403 C.3 1 <0> -0.1095 23 C16 1.3943 0.7390 -1.5477 C.3 1 <0> -0.0961 24 C17 1.1381 2.2256 -1.3850 C.2 1 <0> -0.0299 25 C18 1.3855 3.0373 -2.4033 C.2 1 <0> -0.2275 26 C19 1.1293 4.4814 -2.2866 C.2 1 <0> 0.4070 27 O4 1.3905 5.2359 -3.2049 O.2 1 <0> -0.4664 28 C20 0.5500 4.9931 -1.0330 C.2 1 <0> -0.2386 29 C21 0.3175 4.1645 -0.0270 C.2 1 <0> -0.0586 30 C22 0.6148 2.7048 -0.0641 C.3 1 <0> -0.0104 31 C23 1.6932 2.4398 0.9883 C.3 1 <0> -0.1408 32 O5 -1.2753 3.6698 1.8307 O.3 1 <0> -0.5439 33 C24 -3.3775 -0.7063 2.3156 C.3 1 <0> -0.1399 34 O6 -1.6812 -0.9022 4.3069 O.3 1 <0> -0.3056 35 C25 -0.9096 -1.4322 5.2731 C.2 1 <0> 0.5923 36 O7 0.2953 -1.4803 5.1300 O.2 1 <0> -0.5344 37 O8 -1.4730 -1.9091 6.3979 O.3 1 <0> -0.3251 38 C26 -0.5795 -2.4666 7.3975 C.3 1 <0> 0.0755 39 C27 -1.3958 -2.9540 8.5962 C.3 1 <0> -0.1553 40 H5 0.6746 5.9463 6.5983 H 1 <0> 0.0657 41 H6 1.3211 4.8286 7.8235 H 1 <0> 0.0646 42 H7 2.3860 6.0445 7.0778 H 1 <0> 0.0741 43 H8 2.7862 3.7971 6.1093 H 1 <0> 0.1092 44 H9 2.1397 4.9149 4.8842 H 1 <0> 0.1103 45 H10 -1.0970 2.1678 4.1927 H 1 <0> 0.0951 46 H11 -0.5215 1.0998 5.3939 H 1 <0> 0.0961 47 H12 -0.4693 -2.5900 3.0267 H 1 <0> 0.0837 48 H13 0.7587 -1.4935 2.3338 H 1 <0> 0.1012 49 H14 -1.7535 -2.5931 1.0671 H 1 <0> 0.0789 50 H15 -0.1892 -2.1647 0.3042 H 1 <0> 0.0857 51 H16 -3.0853 1.7653 1.4529 H 1 <0> 0.0985 52 H17 -2.5709 1.7585 3.1530 H 1 <0> 0.0763 53 H18 0.3033 -1.0802 -1.1708 H 1 <0> 0.0779 54 H19 -0.6820 0.2443 -1.8346 H 1 <0> 0.0689 55 H20 2.2207 0.4348 -0.9053 H 1 <0> 0.0868 56 H21 1.6347 0.5172 -2.5875 H 1 <0> 0.0817 57 H22 1.7779 2.6355 -3.3258 H 1 <0> 0.1345 58 H23 0.3156 6.0427 -0.9345 H 1 <0> 0.1344 59 H24 -0.1139 4.5714 0.8756 H 1 <0> 0.1605 60 H25 1.9064 1.3717 1.0292 H 1 <0> 0.0827 61 H26 2.6010 2.9816 0.7228 H 1 <0> 0.0562 62 H27 1.3406 2.7774 1.9629 H 1 <0> 0.0728 63 H28 -1.5308 3.9775 2.7111 H 1 <0> 0.3710 64 H29 -3.2201 -1.7849 2.3200 H 1 <0> 0.0671 65 H30 -3.7757 -0.3933 3.2807 H 1 <0> 0.0707 66 H31 -4.0852 -0.4457 1.5286 H 1 <0> 0.0689 67 H32 -0.0302 -3.3041 6.9672 H 1 <0> 0.0796 68 H33 0.1236 -1.7004 7.7241 H 1 <0> 0.0776 69 H34 -1.9451 -2.1166 9.0264 H 1 <0> 0.0713 70 H35 -2.0989 -3.7202 8.2695 H 1 <0> 0.0716 71 H36 -0.7251 -3.3726 9.3465 H 1 <0> 0.0902 @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 7 1 12 6 45 1 13 6 46 1 14 7 8 2 15 7 9 1 16 9 14 1 17 9 10 1 18 9 34 1 19 10 11 1 20 10 47 1 21 10 48 1 22 11 12 1 23 11 49 1 24 11 50 1 25 12 13 1 26 12 20 1 27 12 14 1 28 14 15 1 29 14 33 1 30 15 16 1 31 15 51 1 32 15 52 1 33 16 17 1 34 16 18 1 35 16 32 1 36 18 19 1 37 18 30 1 38 18 20 1 39 20 21 1 40 20 22 1 41 22 23 1 42 22 53 1 43 22 54 1 44 23 24 1 45 23 55 1 46 23 56 1 47 24 30 1 48 24 25 2 49 25 26 1 50 25 57 1 51 26 27 2 52 26 28 1 53 28 29 2 54 28 58 1 55 29 30 1 56 29 59 1 57 30 31 1 58 31 60 1 59 31 61 1 60 31 62 1 61 32 63 1 62 33 64 1 63 33 65 1 64 33 66 1 65 34 35 1 66 35 36 2 67 35 37 1 68 37 38 1 69 38 39 1 70 38 67 1 71 38 68 1 72 39 69 1 73 39 70 1 74 39 71 1 @MOLECULE ZINC08585139 71 74 0 0 0 SMALL USER_CHARGES [2-(17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] propanoate @ATOM 1 C1 8.7459 1.3068 9.1970 C.3 1 <0> -0.1441 2 C2 8.1864 2.3147 8.1911 C.3 1 <0> -0.1157 3 C3 7.1133 1.6556 7.3635 C.2 1 <0> 0.4592 4 O1 6.8256 0.4984 7.5582 O.2 1 <0> -0.5033 5 O2 6.4771 2.3541 6.4100 O.3 1 <0> -0.3388 6 C4 5.4549 1.6550 5.6519 C.3 1 <0> 0.0311 7 C5 4.8552 2.5915 4.6348 C.2 1 <0> 0.3543 8 O3 5.1788 3.7548 4.6205 O.2 1 <0> -0.3910 9 C6 3.8516 2.0762 3.6357 C.3 1 <0> 0.1058 10 C7 2.9848 3.2367 3.1056 C.3 1 <0> -0.1311 11 C8 3.2183 3.2959 1.5800 C.3 1 <0> -0.1251 12 C9 3.6691 1.8495 1.2166 C.3 1 <0> -0.0753 13 H1 4.2044 1.8074 0.2680 H 1 <0> 0.1018 14 C10 4.5730 1.4984 2.4109 C.3 1 <0> -0.0317 15 C11 4.8336 0.0144 2.5345 C.3 1 <0> -0.1386 16 C12 3.5230 -0.7689 2.5758 C.3 1 <0> 0.0933 17 H2 2.9297 -0.4485 3.4323 H 1 <0> 0.1048 18 C13 2.7462 -0.4966 1.2810 C.3 1 <0> -0.0482 19 H3 3.3493 -0.7885 0.4213 H 1 <0> 0.0848 20 C14 2.4014 0.9879 1.1891 C.3 1 <0> -0.0802 21 H4 1.7779 1.2655 2.0390 H 1 <0> 0.0812 22 C15 1.6118 1.2927 -0.0618 C.3 1 <0> -0.1134 23 C16 0.2807 0.5359 -0.0434 C.3 1 <0> -0.0946 24 C17 0.5846 -0.9375 0.1546 C.2 1 <0> -0.0342 25 C18 0.0737 -1.8203 -0.6922 C.2 1 <0> -0.2249 26 C19 0.3948 -3.2508 -0.5629 C.2 1 <0> 0.4061 27 O4 -0.0900 -4.0680 -1.3231 O.2 1 <0> -0.4660 28 C20 1.3017 -3.6729 0.5178 C.2 1 <0> -0.2389 29 C21 1.7812 -2.7761 1.3652 C.2 1 <0> -0.0594 30 C22 1.4553 -1.3227 1.3128 C.3 1 <0> -0.0081 31 C23 0.7066 -0.9653 2.5983 C.3 1 <0> -0.1400 32 O5 3.8027 -2.1662 2.6822 O.3 1 <0> -0.5540 33 C24 5.9068 2.2259 2.2303 C.3 1 <0> -0.1593 34 O6 3.0125 1.0614 4.2475 O.3 1 <0> -0.2982 35 C25 2.2900 1.4316 5.3202 C.2 1 <0> 0.5821 36 O7 2.2938 2.5901 5.6844 O.2 1 <0> -0.5329 37 O8 1.5633 0.5185 5.9896 O.3 1 <0> -0.3262 38 C26 0.8084 0.9892 7.1371 C.3 1 <0> 0.0755 39 C27 0.0509 -0.1826 7.7648 C.3 1 <0> -0.1550 40 H5 9.1702 0.4570 8.6622 H 1 <0> 0.0652 41 H6 9.5221 1.7835 9.7956 H 1 <0> 0.0738 42 H7 7.9442 0.9617 9.8498 H 1 <0> 0.0647 43 H8 8.9882 2.6598 7.5383 H 1 <0> 0.1095 44 H9 7.7622 3.1645 8.7259 H 1 <0> 0.1091 45 H10 4.7395 1.3351 6.2731 H 1 <0> 0.0862 46 H11 5.9012 0.8016 5.1413 H 1 <0> 0.1069 47 H12 1.9328 3.0437 3.3156 H 1 <0> 0.0850 48 H13 3.2927 4.1746 3.5676 H 1 <0> 0.0994 49 H14 2.2943 3.5507 1.0609 H 1 <0> 0.0838 50 H15 4.0016 4.0150 1.3402 H 1 <0> 0.0794 51 H16 5.3936 -0.1758 3.4501 H 1 <0> 0.0690 52 H17 5.4227 -0.3181 1.6798 H 1 <0> 0.0867 53 H18 2.1934 0.9814 -0.9296 H 1 <0> 0.0695 54 H19 1.4187 2.3638 -0.1222 H 1 <0> 0.0786 55 H20 -0.2394 0.6812 -0.9902 H 1 <0> 0.0820 56 H21 -0.3382 0.8983 0.7775 H 1 <0> 0.0838 57 H22 -0.5611 -1.4841 -1.4987 H 1 <0> 0.1340 58 H23 1.5751 -4.7128 0.6191 H 1 <0> 0.1347 59 H24 2.4489 -3.1184 2.1421 H 1 <0> 0.1657 60 H25 -0.2353 -1.5126 2.6343 H 1 <0> 0.0600 61 H26 1.3165 -1.2345 3.4608 H 1 <0> 0.0755 62 H27 0.5054 0.1058 2.6158 H 1 <0> 0.0647 63 H28 4.2929 -2.4096 3.4794 H 1 <0> 0.3757 64 H29 6.3492 1.9421 1.2754 H 1 <0> 0.0820 65 H30 5.7385 3.3027 2.2470 H 1 <0> 0.0758 66 H31 6.5830 1.9513 3.0399 H 1 <0> 0.0595 67 H32 1.4918 1.4152 7.8717 H 1 <0> 0.0766 68 H33 0.0980 1.7513 6.8169 H 1 <0> 0.0790 69 H34 -0.6325 -0.6086 7.0303 H 1 <0> 0.0718 70 H35 0.7614 -0.9447 8.0850 H 1 <0> 0.0713 71 H36 -0.5158 0.1708 8.6262 H 1 <0> 0.0895 @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 7 1 12 6 45 1 13 6 46 1 14 7 8 2 15 7 9 1 16 9 14 1 17 9 10 1 18 9 34 1 19 10 11 1 20 10 47 1 21 10 48 1 22 11 12 1 23 11 49 1 24 11 50 1 25 12 13 1 26 12 20 1 27 12 14 1 28 14 15 1 29 14 33 1 30 15 16 1 31 15 51 1 32 15 52 1 33 16 17 1 34 16 18 1 35 16 32 1 36 18 19 1 37 18 30 1 38 18 20 1 39 20 21 1 40 20 22 1 41 22 23 1 42 22 53 1 43 22 54 1 44 23 24 1 45 23 55 1 46 23 56 1 47 24 30 1 48 24 25 2 49 25 26 1 50 25 57 1 51 26 27 2 52 26 28 1 53 28 29 2 54 28 58 1 55 29 30 1 56 29 59 1 57 30 31 1 58 31 60 1 59 31 61 1 60 31 62 1 61 32 63 1 62 33 64 1 63 33 65 1 64 33 66 1 65 34 35 1 66 35 36 2 67 35 37 1 68 37 38 1 69 38 39 1 70 38 67 1 71 38 68 1 72 39 69 1 73 39 70 1 74 39 71 1 @MOLECULE ZINC26683062 60 64 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5563 0.4540 0.1162 C.ar 1 <0> -0.1229 2 C2 0.5240 1.3128 0.1959 C.ar 1 <0> -0.1176 3 C3 1.8109 0.8088 0.1713 C.ar 1 <0> -0.1183 4 C4 2.0176 -0.5541 0.0675 C.ar 1 <0> -0.0865 5 C5 0.9373 -1.4130 -0.0112 C.ar 1 <0> -0.1182 6 C6 -0.3496 -0.9088 0.0119 C.ar 1 <0> -0.1175 7 C7 3.4206 -1.1035 0.0397 C.3 1 <0> -0.0795 8 C8 3.8801 -1.4012 1.4684 C.3 1 <0> -0.1105 9 C9 5.3046 -1.9590 1.4402 C.3 1 <0> -0.1205 10 C10 5.7640 -2.2568 2.8689 C.3 1 <0> 0.0542 11 O1 7.0944 -2.7777 2.8426 O.3 1 <0> -0.3044 12 C11 7.6552 -3.0961 4.0367 C.ar 1 <0> 0.1812 13 C12 6.9342 -2.9151 5.2112 C.ar 1 <0> -0.2193 14 C13 7.4995 -3.2368 6.4248 C.ar 1 <0> -0.0024 15 C14 8.7999 -3.7464 6.4746 C.ar 1 <0> -0.2012 16 C15 9.5212 -3.9273 5.2914 C.ar 1 <0> -0.0385 17 C16 8.9469 -3.6076 4.0814 C.ar 1 <0> -0.1590 18 C17 9.4098 -4.0921 7.7731 C.2 1 <0> 0.5753 19 O2 8.7809 -3.9337 8.8015 O.2 1 <0> -0.5037 20 N1 10.6640 -4.5835 7.8190 N.am 1 <0> -0.6682 21 C18 11.2804 -4.8061 9.0486 C.ar 1 <0> 0.2795 22 C19 12.1704 -5.8725 9.1938 C.ar 1 <0> -0.1440 23 C20 12.7815 -6.1035 10.3903 C.ar 1 <0> 0.0083 24 C21 12.5154 -5.2658 11.4802 C.ar 1 <0> -0.1854 25 C22 13.1554 -5.4858 12.7792 C.2 1 <0> 0.3845 26 O3 14.0229 -6.5038 12.9669 O.3 1 <0> -0.3887 27 C23 12.8391 -4.6087 13.8142 C.2 1 <0> -0.2739 28 C24 11.9466 -3.5760 13.5874 C.2 1 <0> 0.3428 29 O4 11.3666 -3.3846 12.3948 O.3 1 <0> -0.1755 30 C25 11.6189 -4.1876 11.3417 C.ar 1 <0> 0.1948 31 C26 11.0093 -3.9639 10.1156 C.ar 1 <0> -0.1487 32 C27 11.6235 -2.6584 14.6919 C.2 1 <0> 0.1639 33 N2 10.7855 -1.6200 14.6489 N.pl3 1 <0> -0.3486 34 H1 10.2733 -1.3276 13.8789 H 1 <0> 0.4734 35 N3 10.7818 -1.0771 15.8182 N.2 1 <0> -0.0260 36 N4 11.5787 -1.7274 16.5916 N.2 1 <0> -0.0276 37 N5 12.1063 -2.7039 15.9358 N.2 1 <0> -0.2160 38 H2 -1.5618 0.8474 0.1399 H 1 <0> 0.1223 39 H3 0.3625 2.3776 0.2769 H 1 <0> 0.1225 40 H4 2.6549 1.4798 0.2328 H 1 <0> 0.1207 41 H5 1.0988 -2.4777 -0.0927 H 1 <0> 0.1208 42 H6 -1.1936 -1.5798 -0.0500 H 1 <0> 0.1226 43 H7 3.4396 -2.0220 -0.5469 H 1 <0> 0.0752 44 H8 4.0891 -0.3702 -0.4115 H 1 <0> 0.0751 45 H9 3.8611 -0.4827 2.0550 H 1 <0> 0.0683 46 H10 3.2117 -2.1345 1.9197 H 1 <0> 0.0684 47 H11 5.3235 -2.8775 0.8536 H 1 <0> 0.0783 48 H12 5.9730 -1.2258 0.9889 H 1 <0> 0.0781 49 H13 5.7451 -1.3383 3.4555 H 1 <0> 0.0691 50 H14 5.0956 -2.9900 3.3202 H 1 <0> 0.0694 51 H15 5.9293 -2.5212 5.1719 H 1 <0> 0.1421 52 H16 6.9389 -3.0952 7.3370 H 1 <0> 0.1424 53 H17 10.5264 -4.3209 5.3256 H 1 <0> 0.1330 54 H18 9.5021 -3.7509 3.1663 H 1 <0> 0.1452 55 H19 11.1375 -4.7820 6.9960 H 1 <0> 0.4290 56 H20 12.3755 -6.5185 8.3529 H 1 <0> 0.1681 57 H21 13.4684 -6.9301 10.4973 H 1 <0> 0.1743 58 H22 13.2878 -4.7342 14.7885 H 1 <0> 0.2118 59 H23 10.3232 -3.1387 9.9940 H 1 <0> 0.1795 60 H24 14.3837 -6.5529 13.8628 H 1 <0> 0.4481 @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 8 1 14 7 43 1 15 7 44 1 16 8 9 1 17 8 45 1 18 8 46 1 19 9 10 1 20 9 47 1 21 9 48 1 22 10 11 1 23 10 49 1 24 10 50 1 25 11 12 1 26 12 17 ar 27 12 13 ar 28 13 14 ar 29 13 51 1 30 14 15 ar 31 14 52 1 32 15 16 ar 33 15 18 1 34 16 17 ar 35 16 53 1 36 17 54 1 37 18 19 2 38 18 20 am 39 20 21 1 40 20 55 1 41 21 31 ar 42 21 22 ar 43 22 23 ar 44 22 56 1 45 23 24 ar 46 23 57 1 47 24 30 ar 48 24 25 1 49 25 26 1 50 25 27 2 51 26 60 1 52 27 28 1 53 27 58 1 54 28 29 1 55 28 32 2 56 29 30 1 57 30 31 ar 58 31 59 1 59 32 37 1 60 32 33 1 61 33 34 1 62 33 35 2 63 35 36 1 64 36 37 2 @MOLECULE ZINC00381730 26 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0315 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3133 3 C2 -1.2019 -0.6383 0.0101 C.ar 1 <0> 0.0552 4 C3 -1.8064 -0.9627 1.2177 C.ar 1 <0> 0.1663 5 C4 -3.0515 -1.6172 1.2161 C.ar 1 <0> -0.1774 6 C5 -3.6823 -1.9498 2.4947 C.2 1 <0> 0.0095 7 C6 -3.0322 -1.6106 3.6382 C.2 1 <0> -0.2492 8 C7 -1.7847 -0.9568 3.5674 C.2 1 <0> 0.5066 9 O2 -1.2126 -0.6572 4.6000 O.2 1 <0> -0.4573 10 O3 -1.2116 -0.6560 2.3919 O.3 1 <0> -0.2595 11 C8 -3.6658 -1.9411 0.0005 C.ar 1 <0> -0.0088 12 C9 -3.0567 -1.6182 -1.1737 C.ar 1 <0> -0.1800 13 C10 -1.8291 -0.9562 -1.1939 C.ar 1 <0> 0.1485 14 O4 -1.4264 -0.7103 -2.4716 O.3 1 <0> -0.2843 15 C11 -2.1394 -1.5778 -3.3688 C.3 1 <0> 0.0471 16 C12 -3.4620 -1.8435 -2.6183 C.3 1 <0> -0.1082 17 H1 1.0053 1.8021 0.0021 H 1 <0> 0.1007 18 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0494 19 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0483 20 H4 -4.6385 -2.4508 2.5278 H 1 <0> 0.1581 21 H5 -3.4695 -1.8406 4.5986 H 1 <0> 0.1674 22 H6 -4.6204 -2.4463 -0.0059 H 1 <0> 0.1485 23 H7 -2.3235 -1.0807 -4.3212 H 1 <0> 0.1163 24 H8 -1.5951 -2.5104 -3.5178 H 1 <0> 0.0851 25 H9 -3.8072 -2.8661 -2.7710 H 1 <0> 0.1020 26 H10 -4.2238 -1.1269 -2.9254 H 1 <0> 0.0977 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 3 13 ar 7 3 4 ar 8 4 10 1 9 4 5 ar 10 5 6 1 11 5 11 ar 12 6 7 2 13 6 20 1 14 7 8 1 15 7 21 1 16 8 9 2 17 8 10 1 18 11 12 ar 19 11 22 1 20 12 16 1 21 12 13 ar 22 13 14 1 23 14 15 1 24 15 16 1 25 15 23 1 26 15 24 1 27 16 25 1 28 16 26 1 @MOLECULE ZINC00970363 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3635 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5926 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5083 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1040 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3092 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5618 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4570 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2848 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4678 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3187 11 H1 -0.2832 -2.9148 0.5866 H 1 <0> 0.1247 12 C7 0.1775 -3.4928 -1.4629 C.3 1 <0> 0.0731 13 H2 -0.7979 -3.0653 -1.6951 H 1 <0> 0.1010 14 C8 0.1056 -5.0362 -1.4608 C.3 1 <0> 0.0472 15 H3 0.8193 -5.4528 -2.1716 H 1 <0> 0.0914 16 C9 0.4888 -5.4280 -0.0165 C.3 1 <0> 0.0513 17 H4 -0.4066 -5.5617 0.5906 H 1 <0> 0.0991 18 O1 1.2661 -4.3138 0.4763 O.3 1 <0> -0.3494 19 C10 1.3272 -6.7078 -0.0164 C.3 1 <0> 0.0830 20 O2 1.5723 -7.1166 1.3308 O.3 1 <0> -0.5637 21 O3 -1.2191 -5.4762 -1.7672 O.3 1 <0> -0.5483 22 O4 1.1582 -3.0358 -2.3963 O.3 1 <0> -0.5400 23 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8177 24 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2051 25 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2192 26 H7 0.7880 -7.4954 -0.5427 H 1 <0> 0.0663 27 H8 2.2767 -6.5201 -0.5176 H 1 <0> 0.0617 28 H9 2.0996 -7.9235 1.4072 H 1 <0> 0.3869 29 H10 -1.3212 -6.4377 -1.7794 H 1 <0> 0.3893 30 H11 0.9460 -3.2344 -3.3186 H 1 <0> 0.3892 31 H12 3.3774 3.1975 -0.0138 H 1 <0> 0.4105 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 ZINC11565587 47 49 0 0 0 SMALL USER_CHARGES 7,8-dimethyl-10-[(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione @ATOM 1 C1 3.3771 10.2337 -4.8510 C.3 1 <0> -0.1205 2 C2 3.4536 9.4759 -3.5507 C.ar 1 <0> -0.1066 3 C3 3.4062 10.1557 -2.3713 C.ar 1 <0> -0.0100 4 C4 3.4771 9.4539 -1.1520 C.ar 1 <0> 0.0160 5 C5 3.6034 8.0462 -1.1720 C.ar 1 <0> 0.1875 6 C6 3.6428 7.3770 -2.3921 C.ar 1 <0> -0.1586 7 C7 3.5713 8.0901 -3.5683 C.ar 1 <0> 0.0116 8 C8 3.6216 7.3620 -4.8868 C.3 1 <0> -0.1318 9 N1 3.6689 7.3363 0.0083 N.pl3 1 <0> -0.4368 10 C9 3.6203 8.0237 1.1838 C.2 1 <0> 0.4461 11 N2 3.6820 7.4193 2.3585 N.2 1 <0> -0.5987 12 C10 3.6328 8.1053 3.4977 C.2 1 <0> 0.6832 13 O1 3.6946 7.4822 4.5431 O.2 1 <0> -0.5060 14 N3 3.5190 9.4392 3.5667 N.am 1 <0> -0.6816 15 H1 3.4898 9.8696 4.4356 H 1 <0> 0.4281 16 C11 3.4446 10.1972 2.4482 C.2 1 <0> 0.5861 17 O2 3.3410 11.4070 2.5080 O.2 1 <0> -0.4575 18 C12 3.4943 9.4902 1.1491 C.2 1 <0> 0.0252 19 N4 3.4298 10.1247 0.0066 N.2 1 <0> -0.2976 20 C13 3.7939 5.8767 -0.0013 C.3 1 <0> 0.0654 21 C14 2.4002 5.2454 0.0079 C.3 1 <0> 0.0682 22 H2 1.8339 5.6275 0.8573 H 1 <0> 0.1228 23 C15 2.5297 3.7253 0.1236 C.3 1 <0> 0.0482 24 H3 2.9682 3.4703 1.0884 H 1 <0> 0.1286 25 C16 1.1449 3.0852 0.0077 C.3 1 <0> 0.0838 26 H4 0.5324 3.3879 0.8570 H 1 <0> 0.1158 27 C17 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0483 28 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5651 29 O4 0.5223 3.5133 -1.2052 O.3 1 <0> -0.5252 30 O5 3.3692 3.2375 -0.9249 O.3 1 <0> -0.5481 31 O6 1.7201 5.5746 -1.2049 O.3 1 <0> -0.5238 32 H5 4.3826 10.5038 -5.1738 H 1 <0> 0.0790 33 H6 2.9081 9.6071 -5.6096 H 1 <0> 0.0782 34 H7 2.7854 11.1382 -4.7102 H 1 <0> 0.0748 35 H8 3.3139 11.2317 -2.3711 H 1 <0> 0.1545 36 H9 3.7345 6.3012 -2.4164 H 1 <0> 0.1412 37 H10 4.6577 7.2735 -5.2137 H 1 <0> 0.0879 38 H11 3.1916 6.3673 -4.7692 H 1 <0> 0.0775 39 H12 3.0520 7.9184 -5.6311 H 1 <0> 0.0856 40 H13 4.3451 5.5534 0.8817 H 1 <0> 0.1288 41 H14 4.3286 5.5637 -0.8982 H 1 <0> 0.1109 42 H15 1.8401 1.2428 0.8812 H 1 <0> 0.0560 43 H16 1.8231 1.2523 -0.8987 H 1 <0> 0.0548 44 H17 0.0021 -0.0041 0.0020 H 1 <0> 0.3824 45 H18 1.0134 3.2774 -2.0040 H 1 <0> 0.3610 46 H19 3.0399 3.4290 -1.8137 H 1 <0> 0.3695 47 H20 2.1684 5.2648 -2.0038 H 1 <0> 0.3611 @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 ZINC15831592 19 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0627 1.3887 -0.7766 C.ar 1 <0> -0.1440 2 C2 1.2120 2.0863 -0.5344 C.ar 1 <0> -0.1155 3 C3 2.3891 1.3584 -0.2790 C.ar 1 <0> -0.0002 4 C4 3.6082 2.0065 -0.0210 C.ar 1 <0> -0.1989 5 C5 4.7268 1.2691 0.2222 C.ar 1 <0> 0.0371 6 C6 4.6816 -0.1226 0.2189 C.ar 1 <0> -0.3016 7 C7 3.5149 -0.7881 -0.0278 C.ar 1 <0> 0.3365 8 C8 2.3355 -0.0571 -0.2835 C.ar 1 <0> 0.0479 9 N1 1.1786 -0.6784 -0.5277 N.ar 1 <0> -0.4121 10 C9 0.0798 -0.0041 -0.7660 C.ar 1 <0> 0.0553 11 O1 3.4901 -2.1463 -0.0274 O.3 1 <0> -0.6276 12 N2 3.6769 3.4852 -0.0140 N.pl3 1 <0> 0.0711 13 O2 4.6486 4.0474 -0.4628 O.2 1 <0> -0.2094 14 O3 2.7612 4.1307 0.4404 O.3 1 <0> -0.2099 15 H1 -0.8591 1.9165 -0.9718 H 1 <0> 0.1295 16 H2 1.2172 3.1663 -0.5390 H 1 <0> 0.1426 17 H3 5.6625 1.7708 0.4202 H 1 <0> 0.1226 18 H4 5.5832 -0.6844 0.4140 H 1 <0> 0.1267 19 H5 -0.8363 -0.5426 -0.9588 H 1 <0> 0.1500 @BOND 1 1 10 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 17 1 12 6 7 ar 13 6 18 1 14 7 8 ar 15 7 11 1 16 8 9 ar 17 9 10 ar 18 10 19 1 19 12 13 2 20 12 14 1 @MOLECULE ZINC00085733 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3887 1.1565 -0.0609 C.ar 1 <0> -0.0595 2 C2 1.6839 1.6378 -0.0938 C.ar 1 <0> -0.1110 3 C3 2.7493 0.7554 -0.1109 C.ar 1 <0> -0.0309 4 C4 2.5175 -0.6085 -0.0949 C.ar 1 <0> -0.1136 5 C5 1.2219 -1.0886 -0.0620 C.ar 1 <0> -0.1087 6 C6 0.1577 -0.2064 -0.0450 C.ar 1 <0> -0.0598 7 C7 -1.2547 -0.7306 -0.0087 C.3 1 <0> -0.0514 8 H1 -1.9528 0.1065 0.0008 H 1 <0> 0.1066 9 C8 -1.4532 -1.5744 1.2520 C.3 1 <0> -0.1972 10 C9 -1.3492 -0.6917 2.4690 C.2 1 <0> 0.4894 11 O1 -1.2462 0.5162 2.3389 O.co2 1 <0> -0.6798 12 O2 -1.3679 -1.1853 3.5836 O.co2 1 <0> -0.6877 13 C10 -1.5104 -1.5939 -1.2457 C.3 1 <0> -0.0074 14 N1 -2.9125 -2.0318 -1.2560 N.4 1 <0> -0.6357 15 Cl1 4.3764 1.3592 -0.1528 Cl 1 <0> -0.0716 16 H2 -0.4430 1.8453 -0.0431 H 1 <0> 0.1347 17 H3 1.8642 2.7026 -0.1066 H 1 <0> 0.1339 18 H4 3.3488 -1.2978 -0.1086 H 1 <0> 0.1322 19 H5 1.0408 -2.1533 -0.0499 H 1 <0> 0.1253 20 H6 -2.4377 -2.0417 1.2252 H 1 <0> 0.0536 21 H7 -0.6855 -2.3469 1.2968 H 1 <0> 0.0745 22 H8 -1.3050 -1.0115 -2.1439 H 1 <0> 0.1323 23 H9 -0.8574 -2.4663 -1.2212 H 1 <0> 0.1305 24 H10 -3.0771 -2.6515 -0.4769 H 1 <0> 0.4349 25 H11 -3.5167 -1.2273 -1.1793 H 1 <0> 0.4347 26 H12 -3.1069 -2.5174 -2.1188 H 1 <0> 0.4314 @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 9 1 15 7 13 1 16 9 10 1 17 9 20 1 18 9 21 1 19 10 11 2 20 10 12 1 21 13 14 1 22 13 22 1 23 13 23 1 24 14 24 1 25 14 25 1 26 14 26 1 @MOLECULE ZINC02539484 20 19 0 0 0 SMALL USER_CHARGES 2-chloro-N-(2-chloroethyl)-N-methyl-ethanamine @ATOM 1 C1 -0.8017 1.9868 -1.1173 C.3 1 <0> -0.0568 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0141 3 C3 -1.4090 -0.5347 0.2631 C.3 1 <0> -0.0866 4 Cl1 -1.3846 -2.3375 0.2532 Cl 1 <0> -0.1037 5 C4 1.3463 2.0098 -0.0000 C.3 1 <0> -0.0142 6 C5 1.2952 3.5169 0.2591 C.3 1 <0> -0.0868 7 Cl2 2.9695 4.1859 0.2467 Cl 1 <0> -0.1036 8 H1 -1.8268 1.6230 -1.0465 H 1 <0> 0.1270 9 H2 -0.8000 3.0764 -1.0873 H 1 <0> 0.1271 10 H3 -0.3600 1.6485 -2.0545 H 1 <0> 0.1315 11 H4 0.3492 -0.3574 -0.9689 H 1 <0> 0.1458 12 H5 0.6750 -0.3626 0.7809 H 1 <0> 0.1431 13 H6 -1.7561 -0.1814 1.2341 H 1 <0> 0.1164 14 H7 -2.0819 -0.1762 -0.5158 H 1 <0> 0.1165 15 H8 1.9362 1.5270 0.7791 H 1 <0> 0.1432 16 H9 1.8048 1.8234 -0.9711 H 1 <0> 0.1458 17 H10 0.7053 3.9997 -0.5200 H 1 <0> 0.1165 18 H11 0.8367 3.7033 1.2302 H 1 <0> 0.1165 19 N1 -0.0305 1.4733 0.0344 N.4 1 <0> -0.3955 20 H12 -0.4856 1.7779 0.9029 H 1 <0> 0.4317 @BOND 1 1 8 1 2 1 9 1 3 1 10 1 4 1 19 1 5 2 3 1 6 2 11 1 7 2 12 1 8 2 19 1 9 3 4 1 10 3 13 1 11 3 14 1 12 5 6 1 13 5 15 1 14 5 16 1 15 5 19 1 16 6 7 1 17 6 17 1 18 6 18 1 19 19 20 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 ZINC00896650 53 56 0 0 0 SMALL USER_CHARGES 10-[2-(1-methyl-2-piperidyl)ethyl]-2-methylsulfinyl-phenothiazine @ATOM 1 C1 -3.5547 -2.7069 -1.7757 C.3 1 <0> -0.0536 2 C2 -4.3482 -4.7358 -0.7200 C.3 1 <0> -0.0014 3 C3 -3.9174 -6.1156 -0.2174 C.3 1 <0> -0.1489 4 C4 -2.9361 -5.9462 0.9458 C.3 1 <0> -0.1372 5 C5 -1.7377 -5.1172 0.4753 C.3 1 <0> -0.1475 6 C6 -2.2317 -3.7663 -0.0471 C.3 1 <0> 0.0350 7 H1 -2.7389 -3.2301 0.7550 H 1 <0> 0.1433 8 C7 -1.0393 -2.9421 -0.5367 C.3 1 <0> -0.1854 9 C8 -0.1331 -2.6025 0.6483 C.3 1 <0> 0.1180 10 N1 1.0487 -1.8818 0.1685 N.pl3 1 <0> -0.5636 11 C9 2.1620 -2.6376 -0.1899 C.ar 1 <0> 0.1867 12 C10 1.9803 -3.9661 -0.5606 C.ar 1 <0> -0.1650 13 C11 3.0638 -4.7452 -0.9190 C.ar 1 <0> -0.0778 14 C12 4.3382 -4.2104 -0.9119 C.ar 1 <0> -0.1287 15 C13 4.5307 -2.8908 -0.5461 C.ar 1 <0> -0.0524 16 C14 3.4470 -2.1021 -0.1868 C.ar 1 <0> -0.1539 17 S1 3.7102 -0.4215 0.2699 S.3 1 <0> 0.0386 18 C15 2.1120 0.3082 0.1463 C.ar 1 <0> -0.1140 19 C16 0.9738 -0.4929 0.1048 C.ar 1 <0> 0.1701 20 C17 -0.2763 0.1077 0.0015 C.ar 1 <0> -0.0898 21 C18 -0.3867 1.4842 -0.0591 C.ar 1 <0> -0.4276 22 C19 0.7451 2.2754 -0.0154 C.ar 1 <0> -0.0624 23 C20 1.9937 1.6891 0.0878 C.ar 1 <0> -0.0701 24 S2 -1.9758 2.2322 -0.2000 S.o 1 <0> 1.3235 25 O1 -1.7112 3.4903 -0.8053 O.2 1 <0> -0.8386 26 C21 -2.4955 2.4858 1.5193 C.3 1 <0> -0.4979 27 H2 -2.6888 -2.2621 -2.2660 H 1 <0> 0.1236 28 H3 -4.3385 -2.8833 -2.5123 H 1 <0> 0.1260 29 H4 -3.9248 -2.0290 -1.0066 H 1 <0> 0.1278 30 H5 -4.8455 -4.1950 0.0852 H 1 <0> 0.1313 31 H6 -5.0359 -4.8528 -1.5575 H 1 <0> 0.1301 32 H7 -4.7929 -6.6687 0.1228 H 1 <0> 0.1126 33 H8 -3.4323 -6.6623 -1.0260 H 1 <0> 0.0873 34 H9 -3.4327 -5.4337 1.7697 H 1 <0> 0.0829 35 H10 -2.5940 -6.9259 1.2794 H 1 <0> 0.0953 36 H11 -1.2185 -5.6482 -0.3225 H 1 <0> 0.0899 37 H12 -1.0558 -4.9571 1.3105 H 1 <0> 0.1122 38 H13 -1.3983 -2.0207 -0.9954 H 1 <0> 0.1004 39 H14 -0.4765 -3.5182 -1.2712 H 1 <0> 0.0991 40 H15 0.1784 -3.5226 1.1429 H 1 <0> 0.0973 41 H16 -0.6782 -1.9767 1.3549 H 1 <0> 0.0962 42 H17 0.9873 -4.3906 -0.5688 H 1 <0> 0.1256 43 H18 2.9143 -5.7756 -1.2059 H 1 <0> 0.1328 44 H19 5.1829 -4.8225 -1.1914 H 1 <0> 0.1368 45 H20 5.5266 -2.4730 -0.5403 H 1 <0> 0.1379 46 H21 -1.1654 -0.5045 -0.0318 H 1 <0> 0.1341 47 H22 0.6550 3.3507 -0.0613 H 1 <0> 0.1388 48 H23 2.8783 2.3077 0.1227 H 1 <0> 0.1408 49 H24 -1.7794 3.1349 2.0234 H 1 <0> 0.0868 50 H25 -3.4814 2.9504 1.5362 H 1 <0> 0.1111 51 H26 -2.5380 1.5247 2.0316 H 1 <0> 0.1092 52 N2 -3.1525 -3.9979 -1.1802 N.4 1 <0> -0.3927 53 H27 -2.6695 -4.5576 -1.8927 H 1 <0> 0.4273 @BOND 1 1 27 1 2 1 28 1 3 1 29 1 4 1 52 1 5 2 3 1 6 2 30 1 7 2 31 1 8 2 52 1 9 3 4 1 10 3 32 1 11 3 33 1 12 4 5 1 13 4 34 1 14 4 35 1 15 5 6 1 16 5 36 1 17 5 37 1 18 6 7 1 19 6 8 1 20 6 52 1 21 8 9 1 22 8 38 1 23 8 39 1 24 9 10 1 25 9 40 1 26 9 41 1 27 10 19 1 28 10 11 1 29 11 16 ar 30 11 12 ar 31 12 13 ar 32 12 42 1 33 13 14 ar 34 13 43 1 35 14 15 ar 36 14 44 1 37 15 16 ar 38 15 45 1 39 16 17 1 40 17 18 1 41 18 23 ar 42 18 19 ar 43 19 20 ar 44 20 21 ar 45 20 46 1 46 21 22 ar 47 21 24 1 48 22 23 ar 49 22 47 1 50 23 48 1 51 24 25 2 52 24 26 1 53 26 49 1 54 26 50 1 55 26 51 1 56 52 53 1 @MOLECULE ZINC03871927 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7082 4.0648 -1.9109 C.3 1 <0> 0.0902 2 N1 0.8928 2.6500 -1.5786 N.pl3 1 <0> -0.3714 3 C2 0.8580 1.5951 -2.4267 C.2 1 <0> 0.2258 4 N2 1.0721 0.5142 -1.7083 N.2 1 <0> -0.3355 5 N3 1.2379 0.8211 -0.4724 N.2 1 <0> -0.0338 6 N4 1.1501 2.0972 -0.3119 N.2 1 <0> -0.0962 7 S1 0.5781 1.6582 -4.1652 S.3 1 <0> 0.0287 8 C3 0.6587 -0.0776 -4.6860 C.3 1 <0> -0.0349 9 C4 0.4326 -0.1668 -6.1732 C.2 1 <0> -0.2212 10 C5 1.5189 -0.3155 -6.9171 C.2 1 <0> 0.1716 11 N5 1.4197 -0.4571 -8.3120 N.am 1 <0> -0.5572 12 C6 0.2459 -0.1318 -9.1632 C.3 1 <0> 0.1163 13 H1 0.1612 0.9100 -9.4722 H 1 <0> 0.1480 14 C7 0.8574 -1.0610 -10.1897 C.3 1 <0> 0.1323 15 H2 0.9504 -0.6248 -11.1843 H 1 <0> 0.1562 16 C8 2.0965 -0.9344 -9.3463 C.2 1 <0> 0.5289 17 O1 3.2691 -1.1769 -9.5395 O.2 1 <0> -0.4497 18 N6 0.2736 -2.4047 -10.2018 N.am 1 <0> -0.6847 19 C9 0.3280 -3.1530 -11.3214 C.2 1 <0> 0.5843 20 O2 0.8612 -2.7132 -12.3208 O.2 1 <0> -0.4700 21 C10 -0.2625 -4.5121 -11.3336 C.2 1 <0> 0.1823 22 N7 -0.8341 -4.9836 -10.2620 N.2 1 <0> -0.2799 23 O3 -1.3032 -6.3195 -10.2392 O.3 1 <0> -0.2184 24 C11 -1.9075 -6.7023 -9.0022 C.3 1 <0> 0.0295 25 C12 -0.2028 -5.3332 -12.5619 C.2 1 <0> 0.0936 26 C13 -0.8504 -6.5382 -12.6224 C.2 1 <0> -0.1818 27 S2 -0.4390 -7.0550 -14.2838 S.3 1 <0> -0.0269 28 C14 0.5440 -5.6300 -14.7275 C.2 1 <0> 0.3849 29 N8 0.4771 -4.9072 -13.6256 N.2 1 <0> -0.5274 30 N9 1.1990 -5.3547 -15.9161 N.pl3 1 <0> -0.7965 31 S3 -1.2169 -0.7725 -8.2789 S.3 1 <0> -0.2152 32 C15 -0.9896 -0.0824 -6.6250 C.3 1 <0> -0.0227 33 C16 2.8437 -0.3320 -6.2759 C.2 1 <0> 0.5278 34 O4 3.3642 -1.3975 -5.9745 O.co2 1 <0> -0.6566 35 O5 3.4245 0.7196 -6.0444 O.co2 1 <0> -0.6502 36 H3 1.6726 4.5090 -2.1574 H 1 <0> 0.0930 37 H4 0.0384 4.1528 -2.7663 H 1 <0> 0.1001 38 H5 0.2763 4.5854 -1.0562 H 1 <0> 0.1019 39 H6 1.6400 -0.4847 -4.4426 H 1 <0> 0.1180 40 H7 -0.1107 -0.6488 -4.1666 H 1 <0> 0.1019 41 H8 -0.1520 -2.7557 -9.4040 H 1 <0> 0.4226 42 H9 -2.7630 -6.0575 -8.8008 H 1 <0> 0.0578 43 H10 -2.2403 -7.7383 -9.0656 H 1 <0> 0.1015 44 H11 -1.1801 -6.6030 -8.1964 H 1 <0> 0.0599 45 H12 -1.4455 -7.0387 -11.8729 H 1 <0> 0.2182 46 H13 1.1560 -5.9862 -16.6511 H 1 <0> 0.4193 47 H14 1.7009 -4.5304 -16.0136 H 1 <0> 0.4201 48 H15 -1.6191 -0.6247 -5.9195 H 1 <0> 0.1206 49 H16 -1.2958 0.9636 -6.6409 H 1 <0> 0.0949 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 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 39 1 14 8 40 1 15 9 32 1 16 9 10 2 17 10 11 1 18 10 33 1 19 11 16 am 20 11 12 1 21 12 13 1 22 12 14 1 23 12 31 1 24 14 15 1 25 14 16 1 26 14 18 1 27 16 17 2 28 18 19 am 29 18 41 1 30 19 20 2 31 19 21 1 32 21 22 2 33 21 25 1 34 22 23 1 35 23 24 1 36 24 42 1 37 24 43 1 38 24 44 1 39 25 29 1 40 25 26 2 41 26 27 1 42 26 45 1 43 27 28 1 44 28 29 2 45 28 30 1 46 30 46 1 47 30 47 1 48 31 32 1 49 32 48 1 50 32 49 1 51 33 34 2 52 33 35 1 @MOLECULE ZINC03871923 56 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.9478 -2.2761 0.0747 C.3 1 <0> -0.0556 2 N1 -2.2317 -1.2602 0.8577 N.4 1 <0> -0.2419 3 C2 -3.1928 -0.2651 1.3790 C.3 1 <0> -0.0177 4 C3 -3.5201 -0.7456 2.8148 C.3 1 <0> -0.1407 5 C4 -2.1441 -1.2859 3.2857 C.3 1 <0> -0.1397 6 C5 -1.5535 -1.9008 1.9994 C.3 1 <0> 0.0004 7 C6 -1.2402 -0.5876 0.0077 C.3 1 <0> -0.0247 8 C7 -1.9103 -0.0871 -1.2459 C.2 1 <0> -0.2481 9 C8 -1.9358 -0.9316 -2.2666 C.2 1 <0> 0.1551 10 N2 -2.5773 -0.5855 -3.4684 N.am 1 <0> -0.5623 11 C9 -2.9800 0.7757 -3.9082 C.3 1 <0> 0.1275 12 H1 -2.2026 1.3629 -4.3969 H 1 <0> 0.1498 13 C10 -3.9463 0.0804 -4.8430 C.3 1 <0> 0.1254 14 H2 -3.8783 0.4118 -5.8792 H 1 <0> 0.1508 15 C11 -3.1285 -1.1443 -4.5360 C.2 1 <0> 0.5274 16 O1 -3.0164 -2.2302 -5.0645 O.2 1 <0> -0.4165 17 N3 -5.3229 0.0239 -4.3450 N.am 1 <0> -0.6791 18 C12 -6.3430 -0.1697 -5.2043 C.2 1 <0> 0.5372 19 O2 -6.1157 -0.3883 -6.3777 O.2 1 <0> -0.4964 20 C13 -7.7418 -0.1161 -4.7179 C.2 1 <0> 0.1691 21 N4 -8.7228 -0.4133 -5.5220 N.2 1 <0> -0.2693 22 O3 -8.4491 -0.8969 -6.8244 O.3 1 <0> -0.1799 23 C14 -9.6176 -1.1818 -7.5961 C.3 1 <0> 0.0312 24 C15 -8.0240 0.2747 -3.3200 C.2 1 <0> 0.1253 25 C16 -9.2950 0.1850 -2.8183 C.2 1 <0> -0.1708 26 S1 -9.0364 0.7684 -1.1482 S.3 1 <0> 0.0261 27 C17 -7.2801 1.0703 -1.2831 C.2 1 <0> 0.3940 28 N5 -7.0440 0.7133 -2.5313 N.2 1 <0> -0.5667 29 N6 -6.3986 1.5484 -0.3281 N.pl3 1 <0> -0.7948 30 S2 -3.7231 1.5826 -2.4490 S.3 1 <0> -0.2027 31 C18 -2.4683 1.2979 -1.1811 C.3 1 <0> -0.0518 32 C19 -1.2852 -2.2458 -2.1407 C.2 1 <0> 0.5173 33 O4 -0.6385 -2.5147 -1.1375 O.co2 1 <0> -0.6500 34 O5 -1.3911 -3.0694 -3.0393 O.co2 1 <0> -0.5971 35 H3 -3.7292 -2.7240 0.6888 H 1 <0> 0.0973 36 H4 -3.3973 -1.8092 -0.8017 H 1 <0> 0.1051 37 H5 -2.2484 -3.0490 -0.2439 H 1 <0> 0.1530 38 H6 -2.7375 0.7250 1.4047 H 1 <0> 0.1212 39 H7 -4.0953 -0.2528 0.7680 H 1 <0> 0.1189 40 H8 -3.8477 0.0854 3.4395 H 1 <0> 0.1074 41 H9 -4.2670 -1.5393 2.8002 H 1 <0> 0.0922 42 H10 -1.5147 -0.4734 3.6487 H 1 <0> 0.0931 43 H11 -2.2720 -2.0486 4.0539 H 1 <0> 0.1047 44 H12 -1.7364 -2.9752 1.9842 H 1 <0> 0.1241 45 H13 -0.4824 -1.7041 1.9524 H 1 <0> 0.1285 46 H14 -0.8082 0.2538 0.5495 H 1 <0> 0.0965 47 H15 -0.4519 -1.2920 -0.2581 H 1 <0> 0.2304 48 H16 -5.5002 0.1260 -3.3968 H 1 <0> 0.4285 49 H17 -10.2095 -0.2734 -7.7082 H 1 <0> 0.0547 50 H18 -9.3231 -1.5472 -8.5799 H 1 <0> 0.1060 51 H19 -10.2114 -1.9422 -7.0890 H 1 <0> 0.0544 52 H20 -10.2035 -0.1464 -3.2991 H 1 <0> 0.2078 53 H21 -6.7030 1.6997 0.5804 H 1 <0> 0.4217 54 H22 -5.4767 1.7319 -0.5676 H 1 <0> 0.4128 55 H23 -2.9089 1.4577 -0.1970 H 1 <0> 0.1099 56 H24 -1.6595 2.0139 -1.3272 H 1 <0> 0.1010 @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 2 7 1 8 3 4 1 9 3 38 1 10 3 39 1 11 4 5 1 12 4 40 1 13 4 41 1 14 5 6 1 15 5 42 1 16 5 43 1 17 6 44 1 18 6 45 1 19 7 8 1 20 7 46 1 21 7 47 1 22 8 31 1 23 8 9 2 24 9 10 1 25 9 32 1 26 10 15 am 27 10 11 1 28 11 12 1 29 11 13 1 30 11 30 1 31 13 14 1 32 13 15 1 33 13 17 1 34 15 16 2 35 17 18 am 36 17 48 1 37 18 19 2 38 18 20 1 39 20 21 2 40 20 24 1 41 21 22 1 42 22 23 1 43 23 49 1 44 23 50 1 45 23 51 1 46 24 28 1 47 24 25 2 48 25 26 1 49 25 52 1 50 26 27 1 51 27 28 2 52 27 29 1 53 29 53 1 54 29 54 1 55 30 31 1 56 31 55 1 57 31 56 1 58 32 33 2 59 32 34 1 @MOLECULE ZINC02033589 57 61 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> -0.3038 3 C2 0.6062 -0.6075 -1.0564 C.ar 1 <0> 0.1065 4 C3 1.1729 0.1590 -2.0621 C.ar 1 <0> -0.1822 5 C4 1.7870 -0.4560 -3.1371 C.ar 1 <0> -0.0620 6 C5 1.8372 -1.8356 -3.2121 C.ar 1 <0> -0.1086 7 C6 1.2734 -2.6062 -2.2124 C.ar 1 <0> -0.1040 8 C7 0.6617 -1.9961 -1.1290 C.ar 1 <0> 0.0878 9 O2 0.1119 -2.7526 -0.1417 O.3 1 <0> -0.4845 10 C8 2.4028 0.3792 -4.2300 C.3 1 <0> 0.1075 11 H1 2.6720 1.3592 -3.8361 H 1 <0> 0.0970 12 C9 1.4028 0.5417 -5.3828 C.3 1 <0> 0.0640 13 H2 1.1374 -0.4380 -5.7801 H 1 <0> 0.0968 14 O3 2.0234 1.3263 -6.4071 O.3 1 <0> -0.2907 15 C10 3.2959 0.9871 -6.7507 C.ar 1 <0> 0.0642 16 C11 3.8219 1.4437 -7.9501 C.ar 1 <0> -0.1132 17 C12 5.1136 1.1104 -8.3112 C.ar 1 <0> -0.0849 18 C13 5.8848 0.3211 -7.4784 C.ar 1 <0> -0.0844 19 C14 5.3663 -0.1384 -6.2826 C.ar 1 <0> -0.0740 20 C15 4.0700 0.1907 -5.9152 C.ar 1 <0> 0.0473 21 O4 3.5710 -0.2748 -4.7373 O.3 1 <0> -0.2911 22 C16 7.2932 -0.0392 -7.8755 C.3 1 <0> 0.1588 23 H3 7.5838 -0.9673 -7.3832 H 1 <0> 0.0991 24 C17 8.2487 1.0861 -7.4527 C.3 1 <0> 0.0431 25 H4 7.9559 2.0208 -7.9310 H 1 <0> 0.1058 26 C18 9.6414 0.6873 -7.9067 C.2 1 <0> 0.3741 27 O5 10.6187 0.8832 -7.2141 O.2 1 <0> -0.4215 28 C19 9.7454 0.0524 -9.2252 C.ar 1 <0> -0.2941 29 C20 10.9953 -0.1195 -9.8408 C.ar 1 <0> 0.2243 30 C21 11.0664 -0.7321 -11.0791 C.ar 1 <0> -0.2184 31 C22 9.9065 -1.1704 -11.7065 C.ar 1 <0> 0.2003 32 C23 8.6667 -0.9978 -11.1048 C.ar 1 <0> -0.1973 33 C24 8.5725 -0.3856 -9.8674 C.ar 1 <0> 0.2104 34 O6 7.3601 -0.2098 -9.2911 O.3 1 <0> -0.2876 35 O7 9.9860 -1.7729 -12.9195 O.3 1 <0> -0.4894 36 O8 12.1246 0.3121 -9.2263 O.3 1 <0> -0.4789 37 O9 8.2233 1.2380 -6.0320 O.3 1 <0> -0.5314 38 C25 0.1450 1.2519 -4.8784 C.3 1 <0> 0.0859 39 O10 -0.8281 1.2970 -5.9239 O.3 1 <0> -0.5609 40 H5 1.0053 1.8021 0.0021 H 1 <0> 0.0579 41 H6 -0.5445 1.7859 -0.8732 H 1 <0> 0.0557 42 H7 -0.5275 1.7763 0.9067 H 1 <0> 0.1049 43 H8 1.1344 1.2368 -2.0063 H 1 <0> 0.1363 44 H9 2.3175 -2.3124 -4.0537 H 1 <0> 0.1363 45 H10 1.3136 -3.6837 -2.2735 H 1 <0> 0.1427 46 H11 -0.8162 -2.9794 -0.2906 H 1 <0> 0.3903 47 H12 3.2213 2.0599 -8.6027 H 1 <0> 0.1405 48 H13 5.5211 1.4669 -9.2457 H 1 <0> 0.1390 49 H14 5.9709 -0.7547 -5.6338 H 1 <0> 0.1403 50 H15 12.0242 -0.8694 -11.5588 H 1 <0> 0.1474 51 H16 7.7733 -1.3421 -11.6045 H 1 <0> 0.1514 52 H17 10.0920 -2.7330 -12.8756 H 1 <0> 0.4038 53 H18 12.5380 -0.3487 -8.6541 H 1 <0> 0.4043 54 H19 8.8065 1.9343 -5.7004 H 1 <0> 0.3950 55 H20 -0.2624 0.7080 -4.0262 H 1 <0> 0.0750 56 H21 0.3984 2.2673 -4.5739 H 1 <0> 0.0602 57 H22 -1.6536 1.7345 -5.6743 H 1 <0> 0.3864 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 43 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 44 1 14 7 8 ar 15 7 45 1 16 8 9 1 17 9 46 1 18 10 11 1 19 10 21 1 20 10 12 1 21 12 13 1 22 12 14 1 23 12 38 1 24 14 15 1 25 15 20 ar 26 15 16 ar 27 16 17 ar 28 16 47 1 29 17 18 ar 30 17 48 1 31 18 19 ar 32 18 22 1 33 19 20 ar 34 19 49 1 35 20 21 1 36 22 23 1 37 22 34 1 38 22 24 1 39 24 25 1 40 24 26 1 41 24 37 1 42 26 27 2 43 26 28 1 44 28 33 ar 45 28 29 ar 46 29 30 ar 47 29 36 1 48 30 31 ar 49 30 50 1 50 31 32 ar 51 31 35 1 52 32 33 ar 53 32 51 1 54 33 34 1 55 35 52 1 56 36 53 1 57 37 54 1 58 38 39 1 59 38 55 1 60 38 56 1 61 39 57 1 @MOLECULE ZINC03871880 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1234 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> 0.0284 4 H1 1.7655 0.1146 -1.2616 H 1 <0> 0.0788 5 N1 1.4152 -1.8973 -0.7968 N.am 1 <0> -0.5093 6 C4 1.5639 -2.1961 0.6340 C.3 1 <0> 0.1057 7 H2 1.1313 -3.1348 0.9800 H 1 <0> 0.1490 8 S1 0.9226 -0.6800 1.4567 S.3 1 <0> -0.3090 9 C5 3.0673 -2.2015 0.4210 C.3 1 <0> 0.0879 10 H3 3.5574 -3.1223 0.7376 H 1 <0> 0.1302 11 C6 2.7129 -2.1678 -1.0358 C.2 1 <0> 0.4955 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> -0.6783 14 C7 5.0446 -1.0426 1.2482 C.2 1 <0> 0.5565 15 O2 5.6569 -2.0859 1.1604 O.2 1 <0> -0.5556 16 C8 5.7395 0.1994 1.7437 C.3 1 <0> -0.1518 17 H4 5.2414 0.5599 2.6438 H 1 <0> 0.0987 18 C9 7.1775 -0.1217 2.0598 C.ar 1 <0> -0.0141 19 C10 8.0149 -0.5933 1.0662 C.ar 1 <0> -0.0787 20 C11 9.3340 -0.8879 1.3561 C.ar 1 <0> -0.1255 21 C12 9.8159 -0.7104 2.6396 C.ar 1 <0> -0.1387 22 C13 8.9787 -0.2379 3.6330 C.ar 1 <0> -0.1307 23 C14 7.6607 0.0607 3.3421 C.ar 1 <0> -0.1169 24 C15 5.6849 1.2643 0.6788 C.2 1 <0> 0.5096 25 O3 5.1330 1.0358 -0.3841 O.co2 1 <0> -0.6660 26 O4 6.1928 2.3543 0.8800 O.co2 1 <0> -0.6819 27 C16 0.1332 -0.6267 -2.4112 C.2 1 <0> 0.5181 28 O5 0.1177 0.3290 -3.1682 O.co2 1 <0> -0.6871 29 O6 -0.4864 -1.6381 -2.6935 O.co2 1 <0> -0.6680 30 C17 -1.4126 -0.5802 -0.0861 C.3 1 <0> -0.1183 31 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0714 32 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0837 33 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0615 34 H8 3.2531 -0.1597 0.9729 H 1 <0> 0.4166 35 H9 7.6385 -0.7319 0.0635 H 1 <0> 0.1184 36 H10 9.9881 -1.2570 0.5800 H 1 <0> 0.1137 37 H11 10.8463 -0.9412 2.8663 H 1 <0> 0.1106 38 H12 9.3551 -0.0996 4.6358 H 1 <0> 0.1124 39 H13 7.0077 0.4334 4.1173 H 1 <0> 0.1152 40 H14 -1.8843 -0.2455 -1.0100 H 1 <0> 0.0753 41 H15 -1.3627 -1.6690 -0.0774 H 1 <0> 0.0675 42 H16 -1.9986 -0.2365 0.7662 H 1 <0> 0.0533 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 8 1 6 2 3 1 7 2 30 1 8 3 4 1 9 3 5 1 10 3 27 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 34 1 22 14 15 2 23 14 16 1 24 16 17 1 25 16 18 1 26 16 24 1 27 18 23 ar 28 18 19 ar 29 19 20 ar 30 19 35 1 31 20 21 ar 32 20 36 1 33 21 22 ar 34 21 37 1 35 22 23 ar 36 22 38 1 37 23 39 1 38 24 25 2 39 24 26 1 40 27 28 2 41 27 29 1 42 30 40 1 43 30 41 1 44 30 42 1 @MOLECULE ZINC08586065 57 60 0 0 0 SMALL USER_CHARGES (4S,4aS,5aS,6R,12aS)-4-dimethylamino-1,6,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide @ATOM 1 C1 -0.4964 0.1050 -0.5592 C.3 1 <0> -0.1840 2 C2 -1.2389 0.7454 0.6154 C.3 1 <0> 0.1848 3 C3 -1.3813 2.2228 0.3669 C.ar 1 <0> -0.0602 4 C4 -2.5331 2.7209 -0.2044 C.ar 1 <0> -0.1320 5 C5 -2.6572 4.0768 -0.4574 C.ar 1 <0> -0.0639 6 C6 -1.6279 4.9441 -0.1474 C.ar 1 <0> -0.1533 7 C7 -0.4649 4.4609 0.4342 C.ar 1 <0> 0.1721 8 C8 -0.3470 3.0949 0.7130 C.ar 1 <0> -0.1850 9 C9 0.8753 2.5569 1.3426 C.2 1 <0> 0.4286 10 O1 1.8873 3.2314 1.4058 O.2 1 <0> -0.4101 11 C10 0.8512 1.2356 1.8756 C.2 1 <0> -0.2111 12 C11 1.9856 0.7063 2.3439 C.2 1 <0> 0.1173 13 C12 2.0884 -0.6486 2.9775 C.3 1 <0> 0.1967 14 C13 0.7210 -1.2342 3.2482 C.3 1 <0> -0.0993 15 H1 0.2856 -0.6826 4.0814 H 1 <0> 0.1404 16 C14 -0.1967 -1.0103 2.0462 C.3 1 <0> -0.1191 17 C15 -0.4579 0.4922 1.9038 C.3 1 <0> -0.0105 18 H2 -1.0473 0.8312 2.7558 H 1 <0> 0.1093 19 C16 0.7531 -2.6996 3.6354 C.3 1 <0> 0.0047 20 H3 -0.2656 -3.0869 3.6530 H 1 <0> 0.1821 21 C17 1.5677 -3.5000 2.6593 C.2 1 <0> 0.3998 22 O2 1.2750 -4.6541 2.4233 O.2 1 <0> -0.3798 23 C18 2.7133 -2.8833 1.9951 C.2 1 <0> -0.3458 24 C19 2.9512 -1.5399 2.1382 C.2 1 <0> 0.1895 25 O3 4.0005 -1.0019 1.4992 O.3 1 <0> -0.4278 26 C20 3.6143 -3.7049 1.1713 C.2 1 <0> 0.5587 27 O4 3.2686 -4.0590 0.0601 O.2 1 <0> -0.4882 28 N1 4.8224 -4.0651 1.6479 N.am 1 <0> -0.8434 29 C21 0.4501 -2.2680 5.9986 C.3 1 <0> -0.0468 30 C22 1.6665 -4.2317 5.2727 C.3 1 <0> -0.0536 31 O5 2.7318 -0.4875 4.2433 O.3 1 <0> -0.5448 32 O6 3.1119 1.4395 2.2402 O.3 1 <0> -0.3945 33 O7 0.5526 5.3080 0.7307 O.3 1 <0> -0.4830 34 O8 -2.5374 0.1596 0.7282 O.3 1 <0> -0.5480 35 H4 -0.4074 -0.9682 -0.3911 H 1 <0> 0.0763 36 H5 0.4980 0.5434 -0.6428 H 1 <0> 0.0688 37 H6 -1.0509 0.2838 -1.4804 H 1 <0> 0.0738 38 H7 -3.3420 2.0507 -0.4555 H 1 <0> 0.1339 39 H8 -3.5651 4.4587 -0.9006 H 1 <0> 0.1389 40 H9 -1.7283 5.9986 -0.3582 H 1 <0> 0.1413 41 H10 -1.1405 -1.5323 2.2043 H 1 <0> 0.1176 42 H11 0.2848 -1.3852 1.1430 H 1 <0> 0.0933 43 H12 4.4775 -1.7137 0.9836 H 1 <0> 0.4265 44 H13 5.0696 -3.8443 2.5595 H 1 <0> 0.4040 45 H14 5.4447 -4.5451 1.0794 H 1 <0> 0.4195 46 H15 -0.4947 -2.8116 5.9960 H 1 <0> 0.1304 47 H16 0.9189 -2.3591 6.9783 H 1 <0> 0.1327 48 H17 0.2648 -1.2162 5.7807 H 1 <0> 0.1259 49 H18 2.4634 -4.5685 4.6097 H 1 <0> 0.1150 50 H19 1.9954 -4.3163 6.3084 H 1 <0> 0.1359 51 H20 0.7819 -4.8502 5.1208 H 1 <0> 0.1341 52 H21 3.5929 -0.0503 4.1939 H 1 <0> 0.4114 53 H22 3.8794 0.9279 2.6264 H 1 <0> 0.3835 54 H23 1.1928 5.4197 0.0146 H 1 <0> 0.4017 55 H24 -3.0898 0.2735 -0.0572 H 1 <0> 0.3891 56 N2 1.3658 -2.8154 4.9755 N.4 1 <0> -0.3870 57 H25 2.2409 -2.2786 4.9897 H 1 <0> 0.4339 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 17 1 6 2 3 1 7 2 34 1 8 3 8 ar 9 3 4 ar 10 4 5 ar 11 4 38 1 12 5 6 ar 13 5 39 1 14 6 7 ar 15 6 40 1 16 7 8 ar 17 7 33 1 18 8 9 1 19 9 10 2 20 9 11 1 21 11 17 1 22 11 12 2 23 12 13 1 24 12 32 1 25 13 24 1 26 13 14 1 27 13 31 1 28 14 15 1 29 14 16 1 30 14 19 1 31 16 17 1 32 16 41 1 33 16 42 1 34 17 18 1 35 19 20 1 36 19 21 1 37 19 56 1 38 21 22 2 39 21 23 1 40 23 24 2 41 23 26 1 42 24 25 1 43 25 43 1 44 26 27 2 45 26 28 am 46 28 44 1 47 28 45 1 48 29 46 1 49 29 47 1 50 29 48 1 51 29 56 1 52 30 49 1 53 30 50 1 54 30 51 1 55 30 56 1 56 31 52 1 57 32 53 1 58 33 54 1 59 34 55 1 60 56 57 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 ZINC04102187 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0082 1.4845 0.3153 C.3 1 <0> -0.0989 2 C2 0.0143 -0.0125 0.1418 C.2 1 <0> 0.1287 3 C3 -1.0725 -0.8316 0.2321 C.2 1 <0> -0.2845 4 C4 -0.5925 -2.2012 -0.0072 C.2 1 <0> 0.1788 5 N1 0.6973 -2.1209 -0.2171 N.2 1 <0> -0.2794 6 O1 1.0838 -0.7638 -0.1324 O.3 1 <0> -0.0648 7 C5 -1.4123 -3.4363 -0.0097 C.ar 1 <0> -0.0748 8 C6 -2.5714 -3.5070 -0.7848 C.ar 1 <0> 0.1491 9 C7 -3.3310 -4.6621 -0.7822 C.ar 1 <0> -0.1524 10 C8 -2.9446 -5.7453 -0.0141 C.ar 1 <0> -0.0566 11 C9 -1.7975 -5.6810 0.7557 C.ar 1 <0> -0.1239 12 C10 -1.0261 -4.5349 0.7578 C.ar 1 <0> 0.0224 13 Cl1 0.4173 -4.4598 1.7195 Cl 1 <0> -0.0341 14 F1 -2.9499 -2.4492 -1.5351 F 1 <0> -0.1055 15 C11 -2.4589 -0.4236 0.5155 C.2 1 <0> 0.5940 16 O2 -3.2072 -0.1362 -0.3992 O.2 1 <0> -0.5048 17 N2 -2.8984 -0.3686 1.7884 N.am 1 <0> -0.6895 18 C12 -4.2775 0.0373 2.0702 C.3 1 <0> 0.0756 19 H1 -4.9509 -0.1544 1.2348 H 1 <0> 0.1304 20 C13 -4.8021 -0.4871 3.4023 C.3 1 <0> 0.1202 21 H2 -5.8141 -0.8919 3.4031 H 1 <0> 0.1575 22 N3 -4.6254 0.9092 3.8540 N.am 1 <0> -0.5145 23 C14 -4.3888 1.4381 2.6194 C.2 1 <0> 0.5118 24 O3 -4.3039 2.5568 2.1588 O.2 1 <0> -0.4262 25 C15 -3.5823 1.1277 4.8621 C.3 1 <0> 0.0242 26 H3 -2.6556 1.4060 4.3603 H 1 <0> 0.0673 27 C16 -3.3330 -0.1453 5.7174 C.3 1 <0> 0.0484 28 S1 -3.5694 -1.4336 4.3840 S.3 1 <0> -0.3165 29 C17 -1.9116 -0.1735 6.2829 C.3 1 <0> -0.1260 30 C18 -4.3776 -0.2920 6.8256 C.3 1 <0> -0.1294 31 C19 -4.0053 2.2527 5.7712 C.2 1 <0> 0.5130 32 O4 -5.1332 2.7091 5.6922 O.co2 1 <0> -0.6566 33 O5 -3.2197 2.7066 6.5856 O.co2 1 <0> -0.6856 34 H4 1.0192 1.8698 0.1826 H 1 <0> 0.0960 35 H5 -0.6520 1.9336 -0.4268 H 1 <0> 0.1059 36 H6 -0.3470 1.7330 1.3154 H 1 <0> 0.1034 37 H7 -4.2281 -4.7185 -1.3808 H 1 <0> 0.1510 38 H8 -3.5416 -6.6453 -0.0151 H 1 <0> 0.1499 39 H9 -1.5017 -6.5305 1.3535 H 1 <0> 0.1489 40 H10 -2.3016 -0.5978 2.5179 H 1 <0> 0.4149 41 H11 -1.7541 0.7013 6.9137 H 1 <0> 0.0986 42 H12 -1.7742 -1.0781 6.8754 H 1 <0> 0.0644 43 H13 -1.1939 -0.1640 5.4626 H 1 <0> 0.0600 44 H14 -5.3705 -0.3646 6.3817 H 1 <0> 0.0642 45 H15 -4.1709 -1.1932 7.4028 H 1 <0> 0.0603 46 H16 -4.3357 0.5773 7.4818 H 1 <0> 0.0851 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 15 1 9 4 5 2 10 4 7 1 11 5 6 1 12 7 12 ar 13 7 8 ar 14 8 9 ar 15 8 14 1 16 9 10 ar 17 9 37 1 18 10 11 ar 19 10 38 1 20 11 12 ar 21 11 39 1 22 12 13 1 23 15 16 2 24 15 17 am 25 17 18 1 26 17 40 1 27 18 19 1 28 18 23 1 29 18 20 1 30 20 21 1 31 20 28 1 32 20 22 1 33 22 23 am 34 22 25 1 35 23 24 2 36 25 26 1 37 25 27 1 38 25 31 1 39 27 28 1 40 27 29 1 41 27 30 1 42 29 41 1 43 29 42 1 44 29 43 1 45 30 44 1 46 30 45 1 47 30 46 1 48 31 32 2 49 31 33 1 @MOLECULE ZINC02018980 40 40 0 0 0 SMALL USER_CHARGES 1-(4-chlorophenyl)-4-dimethylamino-2,3-dimethyl-butan-2-ol @ATOM 1 C1 -0.3557 5.7768 0.8184 C.3 1 <0> -0.1563 2 C2 0.9977 5.4892 1.4715 C.3 1 <0> -0.1410 3 H1 1.7894 5.9619 0.8903 H 1 <0> 0.0986 4 C3 1.0062 6.0493 2.8953 C.3 1 <0> -0.0021 5 C4 3.2772 6.8885 2.9259 C.3 1 <0> -0.0463 6 C5 2.2988 5.9696 4.9411 C.3 1 <0> -0.0404 7 C6 1.2312 3.9777 1.5166 C.3 1 <0> 0.1268 8 C7 0.1199 3.3141 2.3324 C.3 1 <0> -0.1587 9 C8 1.2226 3.4176 0.0929 C.3 1 <0> -0.1049 10 C9 1.3296 1.9153 0.1434 C.ar 1 <0> -0.0866 11 C10 0.1849 1.1429 0.2067 C.ar 1 <0> -0.1025 12 C11 0.2823 -0.2351 0.2526 C.ar 1 <0> -0.1076 13 C12 1.5258 -0.8413 0.2353 C.ar 1 <0> -0.0310 14 C13 2.6711 -0.0677 0.1720 C.ar 1 <0> -0.1075 15 C14 2.5724 1.3101 0.1261 C.ar 1 <0> -0.0938 16 Cl1 1.6490 -2.5720 0.2935 Cl 1 <0> -0.0582 17 O1 2.4952 3.7091 2.1266 O.3 1 <0> -0.5466 18 H2 -0.5424 6.8507 0.8272 H 1 <0> 0.0746 19 H3 -0.3460 5.4181 -0.2108 H 1 <0> 0.0823 20 H4 -1.1428 5.2666 1.3736 H 1 <0> 0.0757 21 H5 0.7417 7.1064 2.8714 H 1 <0> 0.1297 22 H6 0.2820 5.5072 3.5033 H 1 <0> 0.1305 23 H7 2.8711 7.8884 3.0788 H 1 <0> 0.1198 24 H8 4.2387 6.8055 3.4326 H 1 <0> 0.1212 25 H9 3.4121 6.7103 1.8591 H 1 <0> 0.1137 26 H10 1.6572 5.1767 5.3256 H 1 <0> 0.1171 27 H11 3.3045 5.8508 5.3444 H 1 <0> 0.1196 28 H12 1.8990 6.9382 5.2414 H 1 <0> 0.1179 29 H13 0.2863 2.2374 2.3646 H 1 <0> 0.0861 30 H14 0.1260 3.7132 3.3468 H 1 <0> 0.0617 31 H15 -0.8443 3.5191 1.8672 H 1 <0> 0.0900 32 H16 2.0682 3.8236 -0.4624 H 1 <0> 0.0846 33 H17 0.2936 3.6993 -0.4028 H 1 <0> 0.0993 34 H18 -0.7859 1.6160 0.2158 H 1 <0> 0.1312 35 H19 -0.6120 -0.8384 0.3024 H 1 <0> 0.1369 36 H20 3.6421 -0.5404 0.1587 H 1 <0> 0.1357 37 H21 3.4663 1.9141 0.0763 H 1 <0> 0.1273 38 H22 3.2474 4.1002 1.6616 H 1 <0> 0.3859 39 N1 2.3567 5.8669 3.4678 N.4 1 <0> -0.4037 40 H23 2.7044 4.9353 3.2118 H 1 <0> 0.4211 @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 7 1 8 4 21 1 9 4 22 1 10 4 39 1 11 5 23 1 12 5 24 1 13 5 25 1 14 5 39 1 15 6 26 1 16 6 27 1 17 6 28 1 18 6 39 1 19 7 8 1 20 7 9 1 21 7 17 1 22 8 29 1 23 8 30 1 24 8 31 1 25 9 10 1 26 9 32 1 27 9 33 1 28 10 15 ar 29 10 11 ar 30 11 12 ar 31 11 34 1 32 12 13 ar 33 12 35 1 34 13 14 ar 35 13 16 1 36 14 15 ar 37 14 36 1 38 15 37 1 39 17 38 1 40 39 40 1 @MOLECULE ZINC05920288 49 52 0 0 0 SMALL USER_CHARGES 17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol @ATOM 1 C1 -2.9378 1.8165 -2.3838 C.3 1 <0> -0.1473 2 C2 -2.2048 1.1335 -1.2275 C.3 1 <0> -0.0352 3 C3 -0.7677 1.6001 -1.2199 C.3 1 <0> -0.0934 4 C4 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1185 5 C5 -0.7440 1.5868 1.2555 C.3 1 <0> -0.0356 6 H1 -0.8387 2.6715 1.2044 H 1 <0> 0.0717 7 C6 0.0163 1.2335 2.5012 C.ar 1 <0> -0.0993 8 C7 1.3993 1.3572 2.4809 C.ar 1 <0> -0.0785 9 C8 2.1462 1.0706 3.6035 C.ar 1 <0> -0.2087 10 C9 1.5105 0.6536 4.7643 C.ar 1 <0> 0.1227 11 C10 0.1326 0.5241 4.7820 C.ar 1 <0> -0.1568 12 C11 -0.6184 0.8090 3.6494 C.ar 1 <0> -0.0362 13 C12 -2.1118 0.6355 3.7380 C.3 1 <0> -0.0798 14 C13 -2.8196 1.3560 2.5917 C.3 1 <0> -0.1167 15 C14 -2.1359 0.9625 1.2811 C.3 1 <0> -0.0734 16 H2 -2.0345 -0.1220 1.2392 H 1 <0> 0.0852 17 C15 -2.9559 1.4400 0.0826 C.3 1 <0> -0.0729 18 H3 -3.2438 2.4884 0.1601 H 1 <0> 0.0885 19 C16 -4.1853 0.4916 -0.0288 C.3 1 <0> -0.1224 20 C17 -3.6047 -0.7994 -0.6458 C.3 1 <0> -0.1447 21 C18 -2.3312 -0.3846 -1.4100 C.3 1 <0> 0.2486 22 C19 -2.4670 -0.7140 -2.8382 C.1 1 <0> -0.2050 23 C20 -2.5752 -0.9768 -3.9773 C.1 1 <0> -0.1866 24 O1 -1.1895 -1.0435 -0.8584 O.3 1 <0> -0.5284 25 O2 2.2371 0.3741 5.8782 O.3 1 <0> -0.3197 26 C21 3.6544 0.5306 5.7845 C.3 1 <0> 0.0280 27 H4 -2.4503 1.5608 -3.3246 H 1 <0> 0.0597 28 H5 -3.9737 1.4782 -2.4076 H 1 <0> 0.0587 29 H6 -2.9116 2.8970 -2.2429 H 1 <0> 0.0604 30 H7 -0.7477 2.6899 -1.2188 H 1 <0> 0.0582 31 H8 -0.2721 1.2365 -2.1200 H 1 <0> 0.0606 32 H9 0.0021 -0.0041 0.0020 H 1 <0> 0.1059 33 H10 1.0079 1.4684 0.0003 H 1 <0> 0.0559 34 H11 1.8943 1.6807 1.5772 H 1 <0> 0.1250 35 H12 3.2213 1.1706 3.5798 H 1 <0> 0.1256 36 H13 -0.3628 0.1982 5.6846 H 1 <0> 0.1266 37 H14 -2.4632 1.0416 4.6866 H 1 <0> 0.0752 38 H15 -2.3506 -0.4271 3.6939 H 1 <0> 0.0770 39 H16 -2.7467 2.4342 2.7347 H 1 <0> 0.0647 40 H17 -3.8680 1.0590 2.5627 H 1 <0> 0.0702 41 H18 -4.6030 0.2897 0.9575 H 1 <0> 0.0751 42 H19 -4.9420 0.9220 -0.6848 H 1 <0> 0.0685 43 H20 -3.3533 -1.5098 0.1417 H 1 <0> 0.0808 44 H21 -4.3255 -1.2422 -1.3332 H 1 <0> 0.0706 45 H22 -2.6720 -1.2118 -4.9961 H 1 <0> 0.2173 46 H23 -1.2118 -2.0065 -0.9436 H 1 <0> 0.3695 47 H24 4.0423 -0.1294 5.0086 H 1 <0> 0.0548 48 H25 3.8899 1.5647 5.5331 H 1 <0> 0.0547 49 H26 4.1121 0.2758 6.7404 H 1 <0> 0.0996 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 34 1 21 9 10 ar 22 9 35 1 23 10 11 ar 24 10 25 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 43 1 43 20 44 1 44 21 22 1 45 21 24 1 46 22 23 3 47 23 45 1 48 24 46 1 49 25 26 1 50 26 47 1 51 26 48 1 52 26 49 1 @MOLECULE ZINC02018981 40 40 0 0 0 SMALL USER_CHARGES 1-(4-chlorophenyl)-4-dimethylamino-2,3-dimethyl-butan-2-ol @ATOM 1 C1 2.1812 -0.3960 -1.2702 C.3 1 <0> -0.1786 2 C2 2.0397 1.1274 -1.2607 C.3 1 <0> -0.1469 3 H1 3.0293 1.5842 -1.2677 H 1 <0> 0.1046 4 C3 1.2625 1.5752 -2.5002 C.3 1 <0> -0.0035 5 C4 1.2368 1.4598 -4.9186 C.3 1 <0> -0.0429 6 C5 3.2732 2.0651 -3.7570 C.3 1 <0> -0.0484 7 C6 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1496 8 C7 1.1449 3.0852 0.0077 C.3 1 <0> -0.1555 9 C8 2.0636 1.1140 1.2377 C.3 1 <0> -0.1079 10 C9 1.3215 1.5418 2.4776 C.ar 1 <0> -0.0812 11 C10 1.5833 2.7730 3.0491 C.ar 1 <0> -0.1044 12 C11 0.8990 3.1683 4.1831 C.ar 1 <0> -0.1087 13 C12 -0.0400 2.3268 4.7526 C.ar 1 <0> -0.0321 14 C13 -0.2974 1.0924 4.1834 C.ar 1 <0> -0.1071 15 C14 0.3834 0.7006 3.0462 C.ar 1 <0> -0.0914 16 Cl1 -0.8952 2.8199 6.1806 Cl 1 <0> -0.0607 17 O1 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5450 18 H2 1.1916 -0.8529 -1.2632 H 1 <0> 0.0760 19 H3 2.7179 -0.7055 -2.1670 H 1 <0> 0.0584 20 H4 2.7349 -0.7150 -0.3872 H 1 <0> 0.0901 21 H5 0.3080 1.0503 -2.5398 H 1 <0> 0.1356 22 H6 1.0846 2.6493 -2.4490 H 1 <0> 0.1360 23 H7 0.9073 2.4974 -4.9730 H 1 <0> 0.1237 24 H8 1.8383 1.2231 -5.7962 H 1 <0> 0.1230 25 H9 0.3671 0.8036 -4.8864 H 1 <0> 0.1217 26 H10 3.8839 1.8490 -2.8804 H 1 <0> 0.1207 27 H11 3.8315 1.8156 -4.6593 H 1 <0> 0.1234 28 H12 3.0174 3.1246 -3.7693 H 1 <0> 0.1245 29 H13 0.6082 3.3946 0.9045 H 1 <0> 0.0835 30 H14 2.1345 3.5420 0.0007 H 1 <0> 0.0761 31 H15 0.5912 3.4042 -0.8753 H 1 <0> 0.0629 32 H16 2.1644 0.0287 1.2309 H 1 <0> 0.0842 33 H17 3.0532 1.5708 1.2307 H 1 <0> 0.0877 34 H18 2.3195 3.4280 2.6070 H 1 <0> 0.1294 35 H19 1.1004 4.1320 4.6270 H 1 <0> 0.1356 36 H20 -1.0306 0.4353 4.6273 H 1 <0> 0.1354 37 H21 0.1823 -0.2629 2.6015 H 1 <0> 0.1276 38 H22 0.0021 -0.0041 0.0020 H 1 <0> 0.3773 39 N1 2.0499 1.2372 -3.7045 N.4 1 <0> -0.3998 40 H23 2.3189 0.2472 -3.6601 H 1 <0> 0.4268 @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 7 1 8 4 21 1 9 4 22 1 10 4 39 1 11 5 23 1 12 5 24 1 13 5 25 1 14 5 39 1 15 6 26 1 16 6 27 1 17 6 28 1 18 6 39 1 19 7 8 1 20 7 9 1 21 7 17 1 22 8 29 1 23 8 30 1 24 8 31 1 25 9 10 1 26 9 32 1 27 9 33 1 28 10 15 ar 29 10 11 ar 30 11 12 ar 31 11 34 1 32 12 13 ar 33 12 35 1 34 13 14 ar 35 13 16 1 36 14 15 ar 37 14 36 1 38 15 37 1 39 17 38 1 40 39 40 1 @MOLECULE ZINC02018982 40 40 0 0 0 SMALL USER_CHARGES 1-(4-chlorophenyl)-4-dimethylamino-2,3-dimethyl-butan-2-ol @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1746 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1447 3 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.0980 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.0039 5 C4 2.8364 -0.7692 -0.1157 C.3 1 <0> -0.0476 6 C5 2.7912 -0.3350 -2.4973 C.3 1 <0> -0.0432 7 C6 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.1494 8 C7 -2.1352 -0.1312 -1.2857 C.3 1 <0> -0.1575 9 C8 -2.1868 0.0597 1.2050 C.3 1 <0> -0.1082 10 C9 -3.6006 -0.4619 1.2157 C.ar 1 <0> -0.0813 11 C10 -4.5959 0.2258 0.5467 C.ar 1 <0> -0.1043 12 C11 -5.8917 -0.2551 0.5514 C.ar 1 <0> -0.1086 13 C12 -6.1947 -1.4190 1.2353 C.ar 1 <0> -0.0322 14 C13 -5.1993 -2.1038 1.9093 C.ar 1 <0> -0.1072 15 C14 -3.9028 -1.6249 1.8991 C.ar 1 <0> -0.0915 16 Cl1 -7.8233 -2.0202 1.2471 Cl 1 <0> -0.0608 17 O1 -1.4146 -1.9583 0.1225 O.3 1 <0> -0.5457 18 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0554 19 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0798 20 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0902 21 H5 0.6556 -1.5845 -1.3079 H 1 <0> 0.1394 22 H6 0.2444 -0.0644 -2.1377 H 1 <0> 0.1324 23 H7 2.7891 -1.8476 -0.2668 H 1 <0> 0.1248 24 H8 3.8783 -0.4494 -0.1032 H 1 <0> 0.1230 25 H9 2.3668 -0.5145 0.8345 H 1 <0> 0.1199 26 H10 2.2888 0.2353 -3.2786 H 1 <0> 0.1215 27 H11 3.8342 -0.0244 -2.4343 H 1 <0> 0.1231 28 H12 2.7423 -1.3977 -2.7346 H 1 <0> 0.1240 29 H13 -1.5984 -0.5539 -2.1349 H 1 <0> 0.0632 30 H14 -3.1578 -0.5085 -1.2779 H 1 <0> 0.0826 31 H15 -2.1495 0.9555 -1.3693 H 1 <0> 0.0783 32 H16 -1.6868 -0.2270 2.1301 H 1 <0> 0.0811 33 H17 -2.2011 1.1464 1.1214 H 1 <0> 0.0913 34 H18 -4.3600 1.1368 0.0166 H 1 <0> 0.1294 35 H19 -6.6683 0.2799 0.0251 H 1 <0> 0.1357 36 H20 -5.4352 -3.0126 2.4430 H 1 <0> 0.1353 37 H21 -3.1256 -2.1596 2.4249 H 1 <0> 0.1277 38 H22 -0.9837 -2.2855 0.9239 H 1 <0> 0.3784 39 N1 2.1296 -0.0618 -1.2041 N.4 1 <0> -0.3999 40 H23 2.1603 0.9480 -1.0205 H 1 <0> 0.4270 @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 7 1 8 4 21 1 9 4 22 1 10 4 39 1 11 5 23 1 12 5 24 1 13 5 25 1 14 5 39 1 15 6 26 1 16 6 27 1 17 6 28 1 18 6 39 1 19 7 8 1 20 7 9 1 21 7 17 1 22 8 29 1 23 8 30 1 24 8 31 1 25 9 10 1 26 9 32 1 27 9 33 1 28 10 15 ar 29 10 11 ar 30 11 12 ar 31 11 34 1 32 12 13 ar 33 12 35 1 34 13 14 ar 35 13 16 1 36 14 15 ar 37 14 36 1 38 15 37 1 39 17 38 1 40 39 40 1 @MOLECULE ZINC01849532 45 46 0 0 0 SMALL USER_CHARGES 2-(dimethylaminomethyl)-1-(3-methoxyphenyl)-cyclohexan-1-ol @ATOM 1 C1 -3.8545 4.1975 2.4202 C.3 1 <0> -0.0487 2 C2 -5.0373 5.1687 0.5440 C.3 1 <0> -0.0439 3 C3 -3.7850 3.1167 0.2547 C.3 1 <0> -0.0176 4 C4 -3.5513 1.7292 0.8556 C.3 1 <0> -0.0934 5 H1 -3.0656 1.8307 1.8261 H 1 <0> 0.1035 6 C5 -4.8937 1.0160 1.0293 C.3 1 <0> -0.1270 7 C6 -5.5755 0.8735 -0.3329 C.3 1 <0> -0.1281 8 C7 -4.6813 0.0568 -1.2679 C.3 1 <0> -0.1218 9 C8 -3.3389 0.7700 -1.4416 C.3 1 <0> -0.1522 10 C9 -2.6571 0.9125 -0.0793 C.3 1 <0> 0.1978 11 C10 -1.3348 1.6150 -0.2504 C.ar 1 <0> -0.0976 12 C11 -0.2551 1.2563 0.5357 C.ar 1 <0> -0.1395 13 C12 0.9577 1.9025 0.3848 C.ar 1 <0> -0.0702 14 C13 1.0951 2.9054 -0.5555 C.ar 1 <0> -0.1995 15 C14 0.0151 3.2634 -1.3489 C.ar 1 <0> 0.1329 16 C15 -1.2009 2.6130 -1.1958 C.ar 1 <0> -0.1616 17 O1 0.1480 4.2492 -2.2748 O.3 1 <0> -0.3174 18 C16 1.4286 4.8749 -2.3771 C.3 1 <0> 0.0239 19 O2 -2.4388 -0.3834 0.4819 O.3 1 <0> -0.5426 20 H2 -2.9421 4.7457 2.1854 H 1 <0> 0.1239 21 H3 -4.4756 4.7948 3.0878 H 1 <0> 0.1246 22 H4 -3.5980 3.2568 2.9074 H 1 <0> 0.1221 23 H5 -5.6407 4.9340 -0.3329 H 1 <0> 0.1217 24 H6 -5.6333 5.7454 1.2513 H 1 <0> 0.1248 25 H7 -4.1678 5.7520 0.2411 H 1 <0> 0.1241 26 H8 -2.8257 3.6071 0.0889 H 1 <0> 0.1395 27 H9 -4.3112 3.0175 -0.6947 H 1 <0> 0.1358 28 H10 -5.5308 1.5978 1.6954 H 1 <0> 0.0579 29 H11 -4.7272 0.0275 1.4574 H 1 <0> 0.1029 30 H12 -5.7420 1.8620 -0.7611 H 1 <0> 0.0553 31 H13 -6.5319 0.3654 -0.2092 H 1 <0> 0.0800 32 H14 -5.1670 -0.0447 -2.2384 H 1 <0> 0.0735 33 H15 -4.5148 -0.9317 -0.8398 H 1 <0> 0.0797 34 H16 -3.5053 1.7585 -1.8697 H 1 <0> 0.0739 35 H17 -2.7018 0.1882 -2.1077 H 1 <0> 0.0819 36 H18 -0.3606 0.4726 1.2713 H 1 <0> 0.1350 37 H19 1.7983 1.6233 1.0028 H 1 <0> 0.1321 38 H20 2.0426 3.4104 -0.6725 H 1 <0> 0.1336 39 H21 -2.0433 2.8899 -1.8124 H 1 <0> 0.1307 40 H22 1.6864 5.3332 -1.4223 H 1 <0> 0.0586 41 H23 2.1786 4.1274 -2.6356 H 1 <0> 0.0608 42 H24 1.3977 5.6414 -3.1515 H 1 <0> 0.1069 43 H25 -1.8788 -0.9570 -0.0588 H 1 <0> 0.3925 44 N1 -4.6162 3.9064 1.1875 N.4 1 <0> -0.3966 45 H26 -5.4517 3.3620 1.4324 H 1 <0> 0.4276 @BOND 1 1 20 1 2 1 21 1 3 1 22 1 4 1 44 1 5 2 23 1 6 2 24 1 7 2 25 1 8 2 44 1 9 3 4 1 10 3 26 1 11 3 27 1 12 3 44 1 13 4 5 1 14 4 10 1 15 4 6 1 16 6 7 1 17 6 28 1 18 6 29 1 19 7 8 1 20 7 30 1 21 7 31 1 22 8 9 1 23 8 32 1 24 8 33 1 25 9 10 1 26 9 34 1 27 9 35 1 28 10 11 1 29 10 19 1 30 11 16 ar 31 11 12 ar 32 12 13 ar 33 12 36 1 34 13 14 ar 35 13 37 1 36 14 15 ar 37 14 38 1 38 15 16 ar 39 15 17 1 40 16 39 1 41 17 18 1 42 18 40 1 43 18 41 1 44 18 42 1 45 19 43 1 46 44 45 1 @MOLECULE ZINC03831493 91 96 0 0 0 SMALL USER_CHARGES methyl (4-ethoxycarbonyloxy-3,5-dimethoxy-benzoyl)oxy-dimethoxy-BLAHcarboxylate @ATOM 1 C1 10.2995 -3.9112 6.8215 C.3 1 <0> -0.1552 2 C2 9.6523 -3.2995 5.5774 C.3 1 <0> 0.0766 3 O1 8.2680 -3.7292 5.4909 O.3 1 <0> -0.3223 4 C3 7.5519 -3.2762 4.4458 C.2 1 <0> 0.6010 5 O2 8.0688 -2.5420 3.6282 O.2 1 <0> -0.5332 6 O3 6.2629 -3.6367 4.3065 O.3 1 <0> -0.2382 7 C4 5.5974 -3.1439 3.2288 C.ar 1 <0> 0.0618 8 C5 5.5955 -3.8518 2.0298 C.ar 1 <0> 0.1728 9 C6 4.9197 -3.3525 0.9320 C.ar 1 <0> -0.1710 10 C7 4.2381 -2.1364 1.0264 C.ar 1 <0> -0.0414 11 C8 4.2463 -1.4253 2.2292 C.ar 1 <0> -0.1828 12 C9 4.9189 -1.9319 3.3256 C.ar 1 <0> 0.1690 13 O4 4.9223 -1.2433 4.4982 O.3 1 <0> -0.2960 14 C10 4.2060 -0.0071 4.5267 C.3 1 <0> 0.0218 15 C11 3.5160 -1.6013 -0.1434 C.2 1 <0> 0.5180 16 O5 3.5137 -2.2181 -1.1902 O.2 1 <0> -0.4850 17 O6 2.8591 -0.4285 -0.0511 O.3 1 <0> -0.3405 18 C12 2.1707 0.0371 -1.2417 C.3 1 <0> 0.0772 19 H1 2.6949 -0.3205 -2.1280 H 1 <0> 0.1078 20 C13 0.7382 -0.4989 -1.2452 C.3 1 <0> -0.1486 21 C14 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1075 22 H2 0.5110 -0.3674 0.8948 H 1 <0> 0.1309 23 C15 -1.4386 -0.5267 -0.0268 C.3 1 <0> 0.0066 24 C16 -3.4296 -0.6309 -1.4162 C.3 1 <0> -0.0013 25 C17 -3.9057 -0.3866 -2.8550 C.3 1 <0> -0.0713 26 C18 -3.7151 1.0753 -3.1715 C.2 1 <0> -0.1502 27 C19 -4.2749 1.8584 -4.2516 C.ar 1 <0> -0.1347 28 C20 -5.1338 1.5399 -5.3083 C.ar 1 <0> -0.0218 29 C21 -5.4683 2.5569 -6.1668 C.ar 1 <0> -0.2195 30 C22 -4.9824 3.8487 -6.0043 C.ar 1 <0> 0.1670 31 C23 -4.1280 4.1906 -4.9645 C.ar 1 <0> -0.1749 32 C24 -3.7735 3.1749 -4.0795 C.ar 1 <0> 0.1534 33 N1 -2.9721 3.1645 -2.9735 N.pl3 1 <0> -0.5598 34 H3 -2.4950 3.9328 -2.6230 H 1 <0> 0.4241 35 C25 -2.9428 1.9060 -2.4341 C.2 1 <0> 0.0201 36 C26 -2.1890 1.4498 -1.2098 C.3 1 <0> 0.1183 37 H4 -2.7166 1.7761 -0.3136 H 1 <0> 0.1481 38 C27 -0.7742 2.0321 -1.2211 C.3 1 <0> -0.1672 39 C28 -0.0187 1.5261 0.0104 C.3 1 <0> -0.0725 40 H5 -0.5297 1.8753 0.9077 H 1 <0> 0.1034 41 C29 1.4106 2.0656 -0.0003 C.3 1 <0> -0.0673 42 H6 1.9359 1.7187 0.8895 H 1 <0> 0.1395 43 C30 2.1405 1.5672 -1.2490 C.3 1 <0> 0.0958 44 H7 3.1606 1.9511 -1.2516 H 1 <0> 0.1001 45 O7 1.4558 2.0250 -2.4168 O.3 1 <0> -0.3676 46 C31 2.3066 2.2304 -3.5464 C.3 1 <0> 0.0140 47 C32 1.3777 3.5723 -0.0066 C.2 1 <0> 0.4733 48 O8 0.3184 4.1534 -0.0028 O.2 1 <0> -0.5002 49 O9 2.5252 4.2686 -0.0163 O.3 1 <0> -0.3536 50 C33 2.4176 5.7166 -0.0219 C.3 1 <0> 0.0350 51 O10 -5.3551 4.8084 -6.8921 O.3 1 <0> -0.3144 52 C34 -6.2349 4.4109 -7.9457 C.3 1 <0> 0.0240 53 O11 6.2587 -5.0354 1.9387 O.3 1 <0> -0.2953 54 C35 6.2147 -5.7085 0.6789 C.3 1 <0> 0.0201 55 H8 11.3386 -3.5885 6.8864 H 1 <0> 0.0904 56 H9 9.7607 -3.5824 7.7102 H 1 <0> 0.0715 57 H10 10.2601 -4.9984 6.7543 H 1 <0> 0.0718 58 H11 10.1910 -3.6283 4.6887 H 1 <0> 0.0783 59 H12 9.6916 -2.2123 5.6446 H 1 <0> 0.0780 60 H13 4.9183 -3.9022 0.0023 H 1 <0> 0.1586 61 H14 3.7243 -0.4827 2.3034 H 1 <0> 0.1558 62 H15 4.6262 0.6735 3.7862 H 1 <0> 0.0632 63 H16 3.1562 -0.1902 4.2976 H 1 <0> 0.0620 64 H17 4.2892 0.4383 5.5181 H 1 <0> 0.1112 65 H18 0.7584 -1.5887 -1.2463 H 1 <0> 0.0949 66 H19 0.2206 -0.1446 -2.1367 H 1 <0> 0.0860 67 H20 -1.4305 -1.6164 -0.0476 H 1 <0> 0.1377 68 H21 -1.9687 -0.1831 0.8615 H 1 <0> 0.1397 69 H22 -3.3617 -1.7032 -1.2329 H 1 <0> 0.1364 70 H23 -4.1394 -0.1870 -0.7182 H 1 <0> 0.1347 71 H24 -3.3177 -0.9920 -3.5449 H 1 <0> 0.0984 72 H25 -4.9602 -0.6483 -2.9430 H 1 <0> 0.1204 73 H26 -5.5168 0.5390 -5.4425 H 1 <0> 0.1384 74 H27 -6.1300 2.3469 -6.9942 H 1 <0> 0.1343 75 H28 -3.7552 5.1974 -4.8475 H 1 <0> 0.1417 76 H29 -0.8274 3.1205 -1.1949 H 1 <0> 0.1308 77 H30 -0.2552 1.7122 -2.1246 H 1 <0> 0.1288 78 H31 3.0609 2.9783 -3.3019 H 1 <0> 0.0559 79 H32 2.7963 1.2924 -3.8077 H 1 <0> 0.0522 80 H33 1.7115 2.5773 -4.3912 H 1 <0> 0.0970 81 H34 3.4155 6.1550 -0.0297 H 1 <0> 0.1083 82 H35 1.8730 6.0370 -0.9101 H 1 <0> 0.0665 83 H36 1.8835 6.0447 0.8698 H 1 <0> 0.0685 84 H37 -6.4525 5.2697 -8.5807 H 1 <0> 0.1062 85 H38 -5.7603 3.6304 -8.5403 H 1 <0> 0.0598 86 H39 -7.1629 4.0296 -7.5198 H 1 <0> 0.0601 87 H40 6.7821 -6.6369 0.7430 H 1 <0> 0.1133 88 H41 5.1792 -5.9324 0.4226 H 1 <0> 0.0649 89 H42 6.6492 -5.0694 -0.0898 H 1 <0> 0.0645 90 N2 -2.0850 -0.0256 -1.2584 N.4 1 <0> -0.3923 91 H43 -1.5080 -0.2899 -2.0655 H 1 <0> 0.4262 @BOND 1 1 2 1 2 1 55 1 3 1 56 1 4 1 57 1 5 2 3 1 6 2 58 1 7 2 59 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 7 1 12 7 12 ar 13 7 8 ar 14 8 9 ar 15 8 53 1 16 9 10 ar 17 9 60 1 18 10 11 ar 19 10 15 1 20 11 12 ar 21 11 61 1 22 12 13 1 23 13 14 1 24 14 62 1 25 14 63 1 26 14 64 1 27 15 16 2 28 15 17 1 29 17 18 1 30 18 19 1 31 18 43 1 32 18 20 1 33 20 21 1 34 20 65 1 35 20 66 1 36 21 22 1 37 21 39 1 38 21 23 1 39 23 67 1 40 23 68 1 41 23 90 1 42 24 25 1 43 24 69 1 44 24 70 1 45 24 90 1 46 25 26 1 47 25 71 1 48 25 72 1 49 26 35 2 50 26 27 1 51 27 32 ar 52 27 28 ar 53 28 29 ar 54 28 73 1 55 29 30 ar 56 29 74 1 57 30 31 ar 58 30 51 1 59 31 32 ar 60 31 75 1 61 32 33 1 62 33 34 1 63 33 35 1 64 35 36 1 65 36 37 1 66 36 38 1 67 36 90 1 68 38 39 1 69 38 76 1 70 38 77 1 71 39 40 1 72 39 41 1 73 41 42 1 74 41 43 1 75 41 47 1 76 43 44 1 77 43 45 1 78 45 46 1 79 46 78 1 80 46 79 1 81 46 80 1 82 47 48 2 83 47 49 1 84 49 50 1 85 50 81 1 86 50 82 1 87 50 83 1 88 51 52 1 89 52 84 1 90 52 85 1 91 52 86 1 92 53 54 1 93 54 87 1 94 54 88 1 95 54 89 1 96 90 91 1 @MOLECULE ZINC03831494 91 96 0 0 0 SMALL USER_CHARGES methyl (4-ethoxycarbonyloxy-3,5-dimethoxy-benzoyl)oxy-dimethoxy-BLAHcarboxylate @ATOM 1 C1 6.8153 5.6693 13.7402 C.3 1 <0> -0.1552 2 C2 7.3935 5.6063 12.3251 C.3 1 <0> 0.0767 3 O1 7.1832 4.2791 11.7749 O.3 1 <0> -0.3224 4 C3 7.6367 4.0558 10.5280 C.2 1 <0> 0.6007 5 O2 8.1929 4.9450 9.9158 O.2 1 <0> -0.5340 6 O3 7.4739 2.8472 9.9592 O.3 1 <0> -0.2375 7 C4 7.9551 2.6889 8.6980 C.ar 1 <0> 0.0585 8 C5 9.2631 2.2532 8.5028 C.ar 1 <0> 0.1740 9 C6 9.7552 2.0918 7.2211 C.ar 1 <0> -0.1698 10 C7 8.9385 2.3658 6.1209 C.ar 1 <0> -0.0355 11 C8 7.6278 2.8075 6.3196 C.ar 1 <0> -0.1903 12 C9 7.1393 2.9630 7.6034 C.ar 1 <0> 0.1672 13 O4 5.8627 3.3892 7.7975 O.3 1 <0> -0.2961 14 C10 5.0486 3.5505 6.6342 C.3 1 <0> 0.0241 15 C11 9.4612 2.1950 4.7519 C.2 1 <0> 0.5197 16 O5 10.6318 1.9198 4.5785 O.2 1 <0> -0.4765 17 O6 8.6402 2.3441 3.6939 O.3 1 <0> -0.3391 18 C12 9.2411 2.2519 2.3752 C.3 1 <0> 0.0599 19 H1 10.3090 2.4573 2.4481 H 1 <0> 0.1082 20 C13 8.5890 3.2748 1.4414 C.3 1 <0> -0.1077 21 C14 7.0914 2.9828 1.3418 C.3 1 <0> -0.1332 22 H2 6.6456 3.0326 2.3352 H 1 <0> 0.1402 23 C15 6.4165 4.0087 0.4295 C.3 1 <0> 0.0071 24 C16 4.2473 4.7410 -0.3860 C.3 1 <0> 0.0000 25 C17 2.7438 4.5777 -0.1221 C.3 1 <0> -0.0723 26 C18 2.3810 3.1310 -0.3434 C.2 1 <0> -0.1420 27 C19 1.0767 2.5301 -0.5179 C.ar 1 <0> -0.1363 28 C20 -0.2174 3.0602 -0.5402 C.ar 1 <0> -0.0206 29 C21 -1.2490 2.1763 -0.7335 C.ar 1 <0> -0.2192 30 C22 -1.0312 0.8146 -0.9060 C.ar 1 <0> 0.1690 31 C23 0.2427 0.2627 -0.8828 C.ar 1 <0> -0.1760 32 C24 1.3070 1.1402 -0.6886 C.ar 1 <0> 0.1546 33 N1 2.6562 0.9386 -0.6197 N.pl3 1 <0> -0.5633 34 H3 3.0972 0.0788 -0.7042 H 1 <0> 0.4223 35 C25 3.2925 2.1336 -0.4132 C.2 1 <0> 0.0113 36 C26 4.7755 2.3709 -0.2758 C.3 1 <0> 0.1236 37 H4 5.2422 2.3413 -1.2604 H 1 <0> 0.1489 38 C27 5.3950 1.2978 0.6223 C.3 1 <0> -0.1519 39 C28 6.8928 1.5789 0.7645 C.3 1 <0> -0.0728 40 H5 7.3657 1.5196 -0.2158 H 1 <0> 0.1063 41 C29 7.5321 0.5531 1.7007 C.3 1 <0> -0.0749 42 H6 7.3846 -0.4490 1.2980 H 1 <0> 0.1260 43 C30 9.0306 0.8432 1.8173 C.3 1 <0> 0.0814 44 H7 9.4917 0.7713 0.8323 H 1 <0> 0.0985 45 O7 9.6327 -0.1105 2.6948 O.3 1 <0> -0.3576 46 C31 10.9988 -0.3989 2.3906 C.3 1 <0> 0.0289 47 C32 6.8935 0.6475 3.0624 C.2 1 <0> 0.4907 48 O8 6.0627 1.4967 3.2825 O.2 1 <0> -0.5198 49 O9 7.2477 -0.2119 4.0308 O.3 1 <0> -0.3276 50 C33 6.5999 -0.0549 5.3208 C.3 1 <0> 0.0226 51 O10 -2.0995 -0.0037 -1.0985 O.3 1 <0> -0.3138 52 C34 -3.3908 0.6083 -1.1149 C.3 1 <0> 0.0237 53 O11 10.0573 1.9868 9.5740 O.3 1 <0> -0.2952 54 C35 11.3882 1.5442 9.3006 C.3 1 <0> 0.0196 55 H8 6.9732 6.6656 14.1531 H 1 <0> 0.0903 56 H9 5.7471 5.4552 13.7061 H 1 <0> 0.0713 57 H10 7.3137 4.9320 14.3695 H 1 <0> 0.0720 58 H11 8.4618 5.8204 12.3592 H 1 <0> 0.0782 59 H12 6.8951 6.3436 11.6957 H 1 <0> 0.0773 60 H13 10.7700 1.7546 7.0702 H 1 <0> 0.1590 61 H14 6.9960 3.0242 5.4709 H 1 <0> 0.1570 62 H15 4.0739 3.9426 6.9243 H 1 <0> 0.1088 63 H16 5.5304 4.2464 5.9473 H 1 <0> 0.0589 64 H17 4.9207 2.5856 6.1435 H 1 <0> 0.0634 65 H18 9.0398 3.2071 0.4513 H 1 <0> 0.0998 66 H19 8.7386 4.2771 1.8426 H 1 <0> 0.0942 67 H20 6.8693 3.9689 -0.5612 H 1 <0> 0.1335 68 H21 6.5414 5.0076 0.8475 H 1 <0> 0.1366 69 H22 4.5736 5.7199 -0.0348 H 1 <0> 0.1371 70 H23 4.4397 4.6559 -1.4555 H 1 <0> 0.1339 71 H24 2.1792 5.2077 -0.8095 H 1 <0> 0.1206 72 H25 2.5182 4.8603 0.9062 H 1 <0> 0.1002 73 H26 -0.3967 4.1173 -0.4107 H 1 <0> 0.1390 74 H27 -2.2616 2.5511 -0.7565 H 1 <0> 0.1350 75 H28 0.4014 -0.7975 -1.0139 H 1 <0> 0.1424 76 H29 4.9230 1.3262 1.6045 H 1 <0> 0.1182 77 H30 5.2486 0.3157 0.1726 H 1 <0> 0.1069 78 H31 11.3827 -1.1307 3.1014 H 1 <0> 0.0944 79 H32 11.0688 -0.8022 1.3804 H 1 <0> 0.0457 80 H33 11.5870 0.5163 2.4580 H 1 <0> 0.0496 81 H34 7.0195 -0.7708 6.0276 H 1 <0> 0.1029 82 H35 6.7640 0.9579 5.6889 H 1 <0> 0.0706 83 H36 5.5300 -0.2339 5.2143 H 1 <0> 0.0637 84 H37 -3.5699 1.1042 -0.1609 H 1 <0> 0.0603 85 H38 -3.4350 1.3420 -1.9198 H 1 <0> 0.0604 86 H39 -4.1524 -0.1546 -1.2764 H 1 <0> 0.1068 87 H40 11.3525 0.6191 8.7252 H 1 <0> 0.0659 88 H41 11.9148 2.3079 8.7284 H 1 <0> 0.0645 89 H42 11.9126 1.3678 10.2398 H 1 <0> 0.1135 90 N2 4.9737 3.6898 0.3660 N.4 1 <0> -0.3880 91 H43 4.6012 3.6516 1.3221 H 1 <0> 0.4335 @BOND 1 1 2 1 2 1 55 1 3 1 56 1 4 1 57 1 5 2 3 1 6 2 58 1 7 2 59 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 7 1 12 7 12 ar 13 7 8 ar 14 8 9 ar 15 8 53 1 16 9 10 ar 17 9 60 1 18 10 11 ar 19 10 15 1 20 11 12 ar 21 11 61 1 22 12 13 1 23 13 14 1 24 14 62 1 25 14 63 1 26 14 64 1 27 15 16 2 28 15 17 1 29 17 18 1 30 18 19 1 31 18 43 1 32 18 20 1 33 20 21 1 34 20 65 1 35 20 66 1 36 21 22 1 37 21 39 1 38 21 23 1 39 23 67 1 40 23 68 1 41 23 90 1 42 24 25 1 43 24 69 1 44 24 70 1 45 24 90 1 46 25 26 1 47 25 71 1 48 25 72 1 49 26 35 2 50 26 27 1 51 27 32 ar 52 27 28 ar 53 28 29 ar 54 28 73 1 55 29 30 ar 56 29 74 1 57 30 31 ar 58 30 51 1 59 31 32 ar 60 31 75 1 61 32 33 1 62 33 34 1 63 33 35 1 64 35 36 1 65 36 37 1 66 36 38 1 67 36 90 1 68 38 39 1 69 38 76 1 70 38 77 1 71 39 40 1 72 39 41 1 73 41 42 1 74 41 43 1 75 41 47 1 76 43 44 1 77 43 45 1 78 45 46 1 79 46 78 1 80 46 79 1 81 46 80 1 82 47 48 2 83 47 49 1 84 49 50 1 85 50 81 1 86 50 82 1 87 50 83 1 88 51 52 1 89 52 84 1 90 52 85 1 91 52 86 1 92 53 54 1 93 54 87 1 94 54 88 1 95 54 89 1 96 90 91 1 @MOLECULE ZINC01851132 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3794 0.0096 C.ar 1 <0> -0.1238 2 C2 1.1667 2.0884 0.0021 C.ar 1 <0> -0.0647 3 C3 2.3848 1.4070 -0.0132 C.ar 1 <0> -0.1133 4 C4 2.3966 0.0113 -0.0208 C.ar 1 <0> -0.0844 5 C5 1.2061 -0.6856 -0.0132 C.ar 1 <0> -0.1247 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0744 7 C7 -1.2946 -0.7719 0.0103 C.3 1 <0> -0.0649 8 C8 -1.7472 -1.0241 -1.4293 C.3 1 <0> -0.0476 9 C9 -3.0439 -1.7919 -1.4210 C.2 1 <0> -0.0689 10 C10 -3.1874 -3.1243 -1.5149 C.2 1 <0> -0.0060 11 N1 -4.5200 -3.4490 -1.4711 N.pl3 1 <0> -0.5467 12 H1 -4.8743 -4.3505 -1.5209 H 1 <0> 0.4185 13 C11 -5.2735 -2.3187 -1.3465 C.2 1 <0> 0.3387 14 C12 -4.3891 -1.2318 -1.3029 C.2 1 <0> -0.3095 15 C13 -4.9114 0.0734 -1.1699 C.2 1 <0> 0.5797 16 O1 -4.1726 1.0423 -1.1322 O.2 1 <0> -0.5175 17 N2 -6.2532 0.2199 -1.0861 N.am 1 <0> -0.6639 18 H2 -6.6382 1.1055 -0.9942 H 1 <0> 0.4126 19 C14 -7.0663 -0.8737 -1.1307 C.2 1 <0> 0.6510 20 N3 -6.5926 -2.0916 -1.2621 N.2 1 <0> -0.5926 21 N4 -8.4242 -0.6953 -1.0434 N.pl3 1 <0> -0.8264 22 C15 3.6569 2.1603 -0.0218 C.2 1 <0> 0.5440 23 O2 3.6435 3.3757 -0.0155 O.2 1 <0> -0.5540 24 N5 4.8314 1.4994 -0.0366 N.am 1 <0> -0.6761 25 C16 6.0919 2.2459 -0.0451 C.3 1 <0> 0.0737 26 H3 5.9699 3.1583 -0.6287 H 1 <0> 0.0776 27 C17 7.1909 1.3839 -0.6698 C.3 1 <0> -0.0820 28 C18 6.8626 1.1271 -2.1419 C.3 1 <0> -0.1773 29 C19 7.9450 0.2781 -2.7573 C.2 1 <0> 0.4913 30 O3 8.8913 -0.0876 -2.0810 O.co2 1 <0> -0.6979 31 O4 7.8745 -0.0430 -3.9313 O.co2 1 <0> -0.7197 32 C20 6.4748 2.6012 1.3685 C.2 1 <0> 0.4984 33 O5 6.1458 1.8742 2.2903 O.co2 1 <0> -0.6988 34 O6 7.1137 3.6157 1.5903 O.co2 1 <0> -0.7018 35 H4 -0.9598 1.9054 0.0260 H 1 <0> 0.1242 36 H5 1.1508 3.1682 0.0077 H 1 <0> 0.1322 37 H6 3.3358 -0.5219 -0.0330 H 1 <0> 0.1284 38 H7 1.2138 -1.7656 -0.0191 H 1 <0> 0.1232 39 H8 -1.1489 -1.7256 0.5176 H 1 <0> 0.0685 40 H9 -2.0557 -0.1941 0.5345 H 1 <0> 0.0710 41 H10 -1.8929 -0.0704 -1.9367 H 1 <0> 0.0815 42 H11 -0.9861 -1.6019 -1.9536 H 1 <0> 0.0747 43 H12 -2.3774 -3.8322 -1.6109 H 1 <0> 0.1802 44 H13 -8.7912 0.1979 -0.9515 H 1 <0> 0.4143 45 H14 -9.0171 -1.4624 -1.0735 H 1 <0> 0.4255 46 H15 4.8421 0.5294 -0.0416 H 1 <0> 0.3913 47 H16 8.1462 1.9034 -0.5958 H 1 <0> 0.0722 48 H17 7.2523 0.4333 -0.1400 H 1 <0> 0.0600 49 H18 5.9072 0.6076 -2.2159 H 1 <0> 0.0515 50 H19 6.8012 2.0777 -2.6717 H 1 <0> 0.0527 @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 22 1 8 4 5 ar 9 4 37 1 10 5 6 ar 11 5 38 1 12 6 7 1 13 7 8 1 14 7 39 1 15 7 40 1 16 8 9 1 17 8 41 1 18 8 42 1 19 9 14 1 20 9 10 2 21 10 11 1 22 10 43 1 23 11 12 1 24 11 13 1 25 13 20 1 26 13 14 2 27 14 15 1 28 15 16 2 29 15 17 am 30 17 18 1 31 17 19 1 32 19 20 2 33 19 21 1 34 21 44 1 35 21 45 1 36 22 23 2 37 22 24 am 38 24 25 1 39 24 46 1 40 25 26 1 41 25 27 1 42 25 32 1 43 27 28 1 44 27 47 1 45 27 48 1 46 28 29 1 47 28 49 1 48 28 50 1 49 29 30 2 50 29 31 1 51 32 33 2 52 32 34 1 @MOLECULE ZINC11616103 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2904 1.2805 -0.1339 C.3 1 <0> -0.1782 2 C2 0.0643 -0.2276 -0.0104 C.3 1 <0> 0.0709 3 H1 0.5186 -0.7341 -0.8619 H 1 <0> 0.1014 4 C3 0.6930 -0.7270 1.2650 C.2 1 <0> 0.5213 5 O1 -0.0043 -1.1797 2.1480 O.2 1 <0> -0.5056 6 N1 2.0301 -0.6705 1.4243 N.am 1 <0> -0.7086 7 C4 2.6412 -1.1559 2.6641 C.3 1 <0> 0.0841 8 H2 2.0311 -1.9058 3.1676 H 1 <0> 0.1506 9 C5 4.0978 -1.5743 2.4969 C.3 1 <0> 0.1221 10 H3 4.5545 -1.3755 1.5274 H 1 <0> 0.1488 11 N2 4.3484 -0.6017 3.5815 N.am 1 <0> -0.5046 12 C6 3.1024 -0.0476 3.5779 C.2 1 <0> 0.5068 13 O2 2.5851 0.9224 4.0903 O.2 1 <0> -0.4275 14 C7 4.7995 -1.1688 4.8569 C.3 1 <0> 0.0161 15 H4 3.9345 -1.3289 5.5006 H 1 <0> 0.0731 16 C8 5.5389 -2.5205 4.6562 C.3 1 <0> 0.0529 17 S1 4.5120 -3.1993 3.2496 S.3 1 <0> -0.3208 18 C9 6.9937 -2.3084 4.2324 C.3 1 <0> -0.1316 19 C10 5.4435 -3.4043 5.9015 C.3 1 <0> -0.1264 20 C11 5.7348 -0.1941 5.5249 C.2 1 <0> 0.5143 21 O3 5.9749 0.8789 4.9981 O.co2 1 <0> -0.6591 22 O4 6.2512 -0.4785 6.5921 O.co2 1 <0> -0.6835 23 O5 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.2837 24 C12 -1.9654 -0.6068 -1.1888 C.ar 1 <0> 0.1319 25 C13 -1.2700 -0.3491 -2.3612 C.ar 1 <0> -0.2132 26 C14 -1.9093 -0.4601 -3.5808 C.ar 1 <0> -0.0798 27 C15 -3.2413 -0.8272 -3.6335 C.ar 1 <0> -0.1609 28 C16 -3.9368 -1.0841 -2.4664 C.ar 1 <0> -0.0801 29 C17 -3.3003 -0.9805 -1.2447 C.ar 1 <0> -0.1493 30 H5 1.3605 1.4873 -0.1511 H 1 <0> 0.0817 31 H6 -0.1643 1.6417 -1.0563 H 1 <0> 0.0774 32 H7 -0.1639 1.7870 0.7177 H 1 <0> 0.0789 33 H8 2.5878 -0.3084 0.7181 H 1 <0> 0.4075 34 H9 7.5171 -1.7406 5.0016 H 1 <0> 0.0899 35 H10 7.4787 -3.2758 4.1016 H 1 <0> 0.0599 36 H11 7.0216 -1.7579 3.2921 H 1 <0> 0.0601 37 H12 4.3962 -3.6138 6.1190 H 1 <0> 0.0616 38 H13 5.9721 -4.3408 5.7238 H 1 <0> 0.0628 39 H14 5.8943 -2.8878 6.7490 H 1 <0> 0.1000 40 H15 -0.2297 -0.0617 -2.3206 H 1 <0> 0.1302 41 H16 -1.3684 -0.2597 -4.4938 H 1 <0> 0.1247 42 H17 -3.7395 -0.9131 -4.5879 H 1 <0> 0.1228 43 H18 -4.9772 -1.3703 -2.5102 H 1 <0> 0.1290 44 H19 -3.8427 -1.1855 -0.3336 H 1 <0> 0.1323 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 4 1 7 2 23 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 33 1 12 7 8 1 13 7 12 1 14 7 9 1 15 9 10 1 16 9 17 1 17 9 11 1 18 11 12 am 19 11 14 1 20 12 13 2 21 14 15 1 22 14 16 1 23 14 20 1 24 16 17 1 25 16 18 1 26 16 19 1 27 18 34 1 28 18 35 1 29 18 36 1 30 19 37 1 31 19 38 1 32 19 39 1 33 20 21 2 34 20 22 1 35 23 24 1 36 24 29 ar 37 24 25 ar 38 25 26 ar 39 25 40 1 40 26 27 ar 41 26 41 1 42 27 28 ar 43 27 42 1 44 28 29 ar 45 28 43 1 46 29 44 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 ZINC11616102 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1941 1.4996 -0.1374 C.3 1 <0> -0.1758 2 C2 0.0002 -0.0118 0.0000 C.3 1 <0> 0.0691 3 H1 0.3959 -0.5108 -0.8846 H 1 <0> 0.1021 4 C3 -1.4688 -0.3195 0.1354 C.2 1 <0> 0.5216 5 O1 -1.8956 -0.7995 1.1642 O.2 1 <0> -0.5056 6 N1 -2.3084 -0.0614 -0.8869 N.am 1 <0> -0.7086 7 C4 -3.7365 -0.3605 -0.7553 C.3 1 <0> 0.0843 8 H2 -4.0721 -0.3593 0.2818 H 1 <0> 0.1507 9 C5 -4.6171 0.4760 -1.6769 C.3 1 <0> 0.1224 10 H3 -4.1034 1.1156 -2.3946 H 1 <0> 0.1488 11 N2 -5.1051 -0.8339 -2.1574 N.am 1 <0> -0.5047 12 C6 -4.1639 -1.5881 -1.5211 C.2 1 <0> 0.5062 13 O2 -3.8174 -2.7499 -1.5560 O.2 1 <0> -0.4278 14 C7 -6.5036 -1.1484 -1.8457 C.3 1 <0> 0.0161 15 H4 -6.5411 -1.7226 -0.9200 H 1 <0> 0.0731 16 C8 -7.3594 0.1377 -1.6793 C.3 1 <0> 0.0529 17 S1 -6.0812 1.2241 -0.8548 S.3 1 <0> -0.3205 18 C9 -7.7863 0.7085 -3.0331 C.3 1 <0> -0.1316 19 C10 -8.5658 -0.1031 -0.7696 C.3 1 <0> -0.1264 20 C11 -7.0813 -1.9792 -2.9625 C.2 1 <0> 0.5141 21 O3 -6.3822 -2.2990 -3.9088 O.co2 1 <0> -0.6591 22 O4 -8.2477 -2.3316 -2.9196 O.co2 1 <0> -0.6835 23 O5 0.6932 -0.4774 1.1597 O.3 1 <0> -0.2839 24 C12 2.0139 -0.7639 1.0157 C.ar 1 <0> 0.1314 25 C13 2.7206 -1.3304 2.0666 C.ar 1 <0> -0.1489 26 C14 4.0628 -1.6212 1.9175 C.ar 1 <0> -0.0802 27 C15 4.7021 -1.3476 0.7224 C.ar 1 <0> -0.1604 28 C16 4.0001 -0.7826 -0.3262 C.ar 1 <0> -0.0797 29 C17 2.6562 -0.4957 -0.1843 C.ar 1 <0> -0.2127 30 H5 1.2566 1.7222 -0.2353 H 1 <0> 0.0774 31 H6 -0.3345 1.8548 -1.0220 H 1 <0> 0.0810 32 H7 -0.2017 1.9986 0.7471 H 1 <0> 0.0771 33 H8 -1.9671 0.3225 -1.7097 H 1 <0> 0.4074 34 H9 -8.3792 -0.0325 -3.5692 H 1 <0> 0.0898 35 H10 -8.3829 1.6072 -2.8767 H 1 <0> 0.0600 36 H11 -6.9008 0.9575 -3.6179 H 1 <0> 0.0601 37 H12 -8.2211 -0.4171 0.2156 H 1 <0> 0.0616 38 H13 -9.1406 0.8184 -0.6768 H 1 <0> 0.0628 39 H14 -9.1953 -0.8822 -1.1996 H 1 <0> 0.1000 40 H15 2.2218 -1.5437 3.0005 H 1 <0> 0.1323 41 H16 4.6134 -2.0622 2.7353 H 1 <0> 0.1291 42 H17 5.7516 -1.5753 0.6080 H 1 <0> 0.1230 43 H18 4.5017 -0.5695 -1.2586 H 1 <0> 0.1249 44 H19 2.1073 -0.0584 -1.0052 H 1 <0> 0.1301 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 4 1 7 2 23 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 33 1 12 7 8 1 13 7 12 1 14 7 9 1 15 9 10 1 16 9 17 1 17 9 11 1 18 11 12 am 19 11 14 1 20 12 13 2 21 14 15 1 22 14 16 1 23 14 20 1 24 16 17 1 25 16 18 1 26 16 19 1 27 18 34 1 28 18 35 1 29 18 36 1 30 19 37 1 31 19 38 1 32 19 39 1 33 20 21 2 34 20 22 1 35 23 24 1 36 24 29 ar 37 24 25 ar 38 25 26 ar 39 25 40 1 40 26 27 ar 41 26 41 1 42 27 28 ar 43 27 42 1 44 28 29 ar 45 28 43 1 46 29 44 1 @MOLECULE ZINC00968345 31 31 0 0 0 SMALL USER_CHARGES 5-ethyl-5-sec-butyl-hexahydropyrimidine-2,4,6-trione @ATOM 1 C1 1.1866 6.7049 2.4267 C.3 1 <0> -0.1549 2 C2 1.2192 5.7232 1.2536 C.3 1 <0> -0.1345 3 C3 -0.0523 4.8723 1.2652 C.3 1 <0> -0.0736 4 H1 -0.9338 5.5302 1.2623 H 1 <0> 0.1018 5 C4 -0.0711 4.0004 2.5222 C.3 1 <0> -0.1640 6 C5 -0.0790 3.9783 0.0239 C.3 1 <0> -0.1127 7 C6 1.0734 2.9968 0.1241 C.2 1 <0> 0.5493 8 O1 2.2192 3.3805 0.2215 O.2 1 <0> -0.4635 9 N1 0.7755 1.6804 0.1014 N.am 1 <0> -0.6847 10 C7 -0.4836 1.2408 -0.0051 C.2 1 <0> 0.7195 11 O2 -0.6613 0.0390 -0.0178 O.2 1 <0> -0.5313 12 N2 -1.5610 2.0279 -0.1040 N.am 1 <0> -0.6848 13 C8 -1.4657 3.3744 -0.0932 C.2 1 <0> 0.5450 14 O3 -2.4514 4.0751 -0.1787 O.2 1 <0> -0.4676 15 C9 0.1551 4.8638 -1.2017 C.3 1 <0> -0.1150 16 C10 0.2149 3.9915 -2.4572 C.3 1 <0> -0.1668 17 H2 2.1008 7.3167 2.4184 H 1 <0> 0.0591 18 H3 1.1286 6.1450 3.3718 H 1 <0> 0.0564 19 H4 0.3070 7.3587 2.3333 H 1 <0> 0.0552 20 H5 1.2772 6.2831 0.3085 H 1 <0> 0.0743 21 H6 2.0988 5.0694 1.3470 H 1 <0> 0.0883 22 H7 -0.9853 3.3887 2.5305 H 1 <0> 0.0532 23 H8 -0.0520 4.6432 3.4146 H 1 <0> 0.0793 24 H9 0.8104 3.3424 2.5252 H 1 <0> 0.0574 25 H10 1.5797 0.9332 0.1715 H 1 <0> 0.4645 26 H11 -2.5618 1.5811 -0.1976 H 1 <0> 0.4648 27 H12 -0.6698 5.5855 -1.2956 H 1 <0> 0.0961 28 H13 1.1052 5.4059 -1.0863 H 1 <0> 0.1032 29 H14 0.3832 4.6281 -3.3383 H 1 <0> 0.0766 30 H15 -0.7353 3.4494 -2.5726 H 1 <0> 0.0537 31 H16 1.0397 3.2698 -2.3633 H 1 <0> 0.0555 @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 5 1 10 3 6 1 11 5 22 1 12 5 23 1 13 5 24 1 14 6 13 1 15 6 7 1 16 6 15 1 17 7 8 2 18 7 9 am 19 9 10 am 20 9 25 1 21 10 11 2 22 10 12 am 23 12 13 am 24 12 26 1 25 13 14 2 26 15 16 1 27 15 27 1 28 15 28 1 29 16 29 1 30 16 30 1 31 16 31 1 @MOLECULE ZINC03871723 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5921 0.0379 -0.7385 C.ar 1 <0> -0.1054 2 C2 0.0264 0.0012 0.4981 C.ar 1 <0> -0.1162 3 C3 1.3252 -0.4522 0.6097 C.ar 1 <0> -0.1032 4 C4 2.0134 -0.8734 -0.5263 C.ar 1 <0> -0.0687 5 C5 1.3854 -0.8343 -1.7695 C.ar 1 <0> -0.1046 6 C6 0.0863 -0.3790 -1.8695 C.ar 1 <0> -0.1174 7 C7 3.4101 -1.3615 -0.4126 C.ar 1 <0> -0.0097 8 C8 4.0363 -1.4056 0.8314 C.ar 1 <0> -0.1056 9 C9 5.3354 -1.8609 0.9314 C.ar 1 <0> -0.0766 10 C10 6.0158 -2.2724 -0.2004 C.ar 1 <0> -0.1320 11 C11 5.3992 -2.2303 -1.4378 C.ar 1 <0> -0.1052 12 C12 4.0983 -1.7827 -1.5486 C.ar 1 <0> -0.1079 13 C13 7.4343 -2.7680 -0.0849 C.3 1 <0> 0.2277 14 H1 8.1166 -1.9181 -0.0774 H 1 <0> 0.1410 15 C14 7.5908 -3.5493 1.1943 C.ar 1 <0> -0.1343 16 C15 6.7342 -4.5977 1.4731 C.ar 1 <0> -0.0940 17 C16 6.8778 -5.3143 2.6464 C.ar 1 <0> -0.1140 18 C17 7.8784 -4.9827 3.5408 C.ar 1 <0> -0.0905 19 C18 8.7356 -3.9348 3.2615 C.ar 1 <0> -0.1134 20 C19 8.5947 -3.2210 2.0862 C.ar 1 <0> -0.0915 21 N1 7.7438 -3.6328 -1.2262 N.pl3 1 <0> -0.3996 22 C20 7.0977 -4.7904 -1.5670 C.2 1 <0> 0.0310 23 C21 7.7003 -5.2611 -2.6755 C.2 1 <0> 0.0033 24 N2 8.6874 -4.4140 -3.0027 N.pl3 1 <0> -0.4752 25 C22 8.7162 -3.4336 -2.1420 C.cat 1 <0> 0.2886 26 H2 -1.6101 0.3892 -0.8207 H 1 <0> 0.1285 27 H3 -0.5078 0.3282 1.3779 H 1 <0> 0.1295 28 H4 1.8074 -0.4802 1.5757 H 1 <0> 0.1264 29 H5 1.9143 -1.1593 -2.6533 H 1 <0> 0.1242 30 H6 -0.4015 -0.3485 -2.8326 H 1 <0> 0.1286 31 H7 3.5062 -1.0838 1.7156 H 1 <0> 0.1363 32 H8 5.8217 -1.8955 1.8951 H 1 <0> 0.1332 33 H9 5.9352 -2.5525 -2.3184 H 1 <0> 0.1145 34 H10 3.6163 -1.7544 -2.5146 H 1 <0> 0.1330 35 H11 5.9525 -4.8568 0.7744 H 1 <0> 0.1222 36 H12 6.2081 -6.1330 2.8646 H 1 <0> 0.1329 37 H13 7.9901 -5.5422 4.4578 H 1 <0> 0.1334 38 H14 9.5171 -3.6756 3.9604 H 1 <0> 0.1345 39 H15 9.2667 -2.4047 1.8663 H 1 <0> 0.1302 40 H16 6.2650 -5.2400 -1.0466 H 1 <0> 0.2165 41 H17 7.4351 -6.1627 -3.2078 H 1 <0> 0.2240 42 H18 9.4052 -2.6021 -2.1578 H 1 <0> 0.2602 43 H19 9.2834 -4.5126 -3.7616 H 1 <0> 0.4651 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 28 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 29 1 12 6 30 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 31 1 17 9 10 ar 18 9 32 1 19 10 11 ar 20 10 13 1 21 11 12 ar 22 11 33 1 23 12 34 1 24 13 14 1 25 13 15 1 26 13 21 1 27 15 20 ar 28 15 16 ar 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 ar 36 19 38 1 37 20 39 1 38 21 25 1 39 21 22 1 40 22 23 2 41 22 40 1 42 23 24 1 43 23 41 1 44 24 25 2 45 24 43 1 46 25 42 1 @MOLECULE 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 ZINC36294079 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0294 1.4732 -0.0087 C.3 1 <0> 0.0045 2 N1 0.0072 0.0044 0.0023 N.3 1 <0> -0.6599 3 C2 0.8065 -0.5258 1.1150 C.3 1 <0> 0.1114 4 C3 0.9199 -2.0485 0.9874 C.3 1 <0> -0.1105 5 C4 1.7100 -2.3952 -0.2756 C.3 1 <0> -0.1175 6 C5 3.1396 -1.8648 -0.1549 C.3 1 <0> -0.1134 7 C6 3.1097 -0.3352 -0.0703 C.3 1 <0> -0.1597 8 C7 2.1979 0.0657 1.0682 C.2 1 <0> 0.3792 9 O1 2.5711 0.8385 1.9178 O.2 1 <0> -0.4371 10 C8 0.1495 -0.1712 2.4241 C.ar 1 <0> -0.1004 11 C9 -1.0871 0.4468 2.4319 C.ar 1 <0> -0.1117 12 C10 -1.6898 0.7721 3.6325 C.ar 1 <0> -0.1127 13 C11 -1.0564 0.4797 4.8262 C.ar 1 <0> -0.1043 14 C12 0.1797 -0.1381 4.8197 C.ar 1 <0> -0.1086 15 C13 0.7810 -0.4691 3.6182 C.ar 1 <0> -0.0099 16 Cl1 2.3309 -1.2511 3.6092 Cl 1 <0> -0.0598 17 H1 1.0621 1.8208 -0.0342 H 1 <0> 0.0646 18 H2 -0.4986 1.8379 -0.8898 H 1 <0> 0.0795 19 H3 -0.4590 1.8507 0.8896 H 1 <0> 0.0409 20 H4 -0.9395 -0.3427 0.0395 H 1 <0> 0.3524 21 H5 1.4356 -2.4491 1.8602 H 1 <0> 0.0811 22 H6 -0.0776 -2.4833 0.9230 H 1 <0> 0.0754 23 H7 1.7346 -3.4775 -0.4020 H 1 <0> 0.0694 24 H8 1.2271 -1.9413 -1.1410 H 1 <0> 0.0833 25 H9 3.6028 -2.2697 0.7449 H 1 <0> 0.0629 26 H10 3.7154 -2.1694 -1.0289 H 1 <0> 0.0765 27 H11 4.1156 0.0409 0.1164 H 1 <0> 0.0866 28 H12 2.7299 0.0759 -1.0056 H 1 <0> 0.1045 29 H13 -1.5821 0.6757 1.4998 H 1 <0> 0.1326 30 H14 -2.6557 1.2552 3.6381 H 1 <0> 0.1313 31 H15 -1.5277 0.7344 5.7640 H 1 <0> 0.1342 32 H16 0.6745 -0.3661 5.7522 H 1 <0> 0.1353 @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 3 8 1 8 3 4 1 9 3 10 1 10 4 5 1 11 4 21 1 12 4 22 1 13 5 6 1 14 5 23 1 15 5 24 1 16 6 7 1 17 6 25 1 18 6 26 1 19 7 8 1 20 7 27 1 21 7 28 1 22 8 9 2 23 10 15 ar 24 10 11 ar 25 11 12 ar 26 11 29 1 27 12 13 ar 28 12 30 1 29 13 14 ar 30 13 31 1 31 14 15 ar 32 14 32 1 33 15 16 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 ZINC00013347 46 47 0 0 0 SMALL USER_CHARGES N-[(1R)-1-methyl-2-(1-piperidyl)ethyl]-N-(2-pyridyl)propanamide @ATOM 1 C1 5.4961 -3.5936 0.3946 C.3 1 <0> -0.1485 2 C2 4.9046 -2.4048 1.1547 C.3 1 <0> -0.1634 3 C3 5.1596 -1.1369 0.3812 C.2 1 <0> 0.4851 4 O1 5.5698 -1.1941 -0.7587 O.2 1 <0> -0.4326 5 N1 4.9319 0.0606 0.9561 N.am 1 <0> -0.5704 6 C4 5.0349 1.2275 0.2004 C.ar 1 <0> 0.3382 7 C5 5.0566 2.4623 0.8393 C.ar 1 <0> -0.2166 8 C6 5.1592 3.6125 0.0773 C.ar 1 <0> -0.0407 9 C7 5.2369 3.4877 -1.3033 C.ar 1 <0> -0.1856 10 C8 5.2098 2.2293 -1.8708 C.ar 1 <0> 0.1385 11 N2 5.1167 1.1496 -1.1182 N.ar 1 <0> -0.4763 12 C9 4.5761 0.1360 2.3753 C.3 1 <0> 0.1113 13 H1 4.2950 1.1590 2.6255 H 1 <0> 0.1268 14 C10 5.7766 -0.2854 3.2251 C.3 1 <0> -0.1789 15 C11 3.3987 -0.7998 2.6563 C.3 1 <0> -0.0529 16 C12 1.1390 -1.3541 1.9876 C.3 1 <0> -0.0038 17 C13 0.0940 -1.1572 0.8871 C.3 1 <0> -0.1490 18 C14 -0.2952 0.3221 0.8183 C.3 1 <0> -0.1367 19 C15 0.9600 1.1606 0.5615 C.3 1 <0> -0.1454 20 C16 1.9799 0.8966 1.6715 C.3 1 <0> -0.0111 21 H2 5.3117 -4.5107 0.9541 H 1 <0> 0.0748 22 H3 5.0280 -3.6665 -0.5870 H 1 <0> 0.0718 23 H4 6.5701 -3.4506 0.2753 H 1 <0> 0.0707 24 H5 5.3727 -2.3319 2.1364 H 1 <0> 0.1132 25 H6 3.8306 -2.5479 1.2740 H 1 <0> 0.0857 26 H7 4.9946 2.5226 1.9158 H 1 <0> 0.1369 27 H8 5.1781 4.5854 0.5458 H 1 <0> 0.1455 28 H9 5.3174 4.3658 -1.9268 H 1 <0> 0.1452 29 H10 5.2699 2.1272 -2.9443 H 1 <0> 0.1672 30 H11 6.5711 0.4539 3.1235 H 1 <0> 0.0879 31 H12 5.4756 -0.3539 4.2705 H 1 <0> 0.0926 32 H13 6.1384 -1.2563 2.8868 H 1 <0> 0.0804 33 H14 3.0336 -0.6303 3.6692 H 1 <0> 0.1552 34 H15 3.7254 -1.8349 2.5563 H 1 <0> 0.1567 35 H16 0.7167 -1.0554 2.9471 H 1 <0> 0.1357 36 H17 1.4289 -2.4040 2.0296 H 1 <0> 0.1291 37 H18 -0.7887 -1.7557 1.1122 H 1 <0> 0.1159 38 H19 0.5110 -1.4686 -0.0706 H 1 <0> 0.0864 39 H20 -1.0071 0.4741 0.0071 H 1 <0> 0.0955 40 H21 -0.7479 0.6239 1.7628 H 1 <0> 0.0839 41 H22 1.3906 0.8857 -0.4013 H 1 <0> 0.0843 42 H23 0.6959 2.2181 0.5540 H 1 <0> 0.1128 43 H24 1.5536 1.1847 2.6324 H 1 <0> 0.1361 44 H25 2.8804 1.4813 1.4839 H 1 <0> 0.1217 45 N3 2.3310 -0.5394 1.6688 N.4 1 <0> -0.3955 46 H26 2.6706 -0.7974 0.7348 H 1 <0> 0.4223 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 12 1 12 6 11 ar 13 6 7 ar 14 7 8 ar 15 7 26 1 16 8 9 ar 17 8 27 1 18 9 10 ar 19 9 28 1 20 10 11 ar 21 10 29 1 22 12 13 1 23 12 14 1 24 12 15 1 25 14 30 1 26 14 31 1 27 14 32 1 28 15 33 1 29 15 34 1 30 15 45 1 31 16 17 1 32 16 35 1 33 16 36 1 34 16 45 1 35 17 18 1 36 17 37 1 37 17 38 1 38 18 19 1 39 18 39 1 40 18 40 1 41 19 20 1 42 19 41 1 43 19 42 1 44 20 43 1 45 20 44 1 46 20 45 1 47 45 46 1 @MOLECULE ZINC03806413 47 48 0 0 0 SMALL USER_CHARGES pentyl [1-(3,4-dihydroxy-5-methyl-tetrahydrofuran-2-yl)-5-fluoro-2-oxo-pyrimidin-4-yl]aminoformate @ATOM 1 C1 0.0350 1.0590 5.0047 C.3 1 <0> -0.1550 2 C2 -0.7050 1.5658 3.7651 C.3 1 <0> -0.1233 3 C3 0.0111 1.0724 2.5063 C.3 1 <0> -0.1183 4 C4 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1200 5 C5 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0807 6 O1 -0.7150 1.5668 -1.1683 O.3 1 <0> -0.3478 7 C6 -0.2100 1.2185 -2.3666 C.2 1 <0> 0.6104 8 O2 0.7901 0.5315 -2.4278 O.2 1 <0> -0.4800 9 N1 -0.8139 1.6320 -3.4983 N.am 1 <0> -0.5580 10 C7 -0.2953 1.2743 -4.7289 C.2 1 <0> 0.4319 11 C8 -0.9240 1.7048 -5.9152 C.2 1 <0> -0.0487 12 C9 -0.3942 1.3394 -7.1089 C.2 1 <0> 0.1773 13 N2 0.7297 0.5673 -7.1303 N.am 1 <0> -0.5089 14 C10 1.3051 0.1734 -5.9793 C.2 1 <0> 0.6393 15 O3 2.3102 -0.5171 -6.0168 O.2 1 <0> -0.4921 16 N3 0.7987 0.5294 -4.7997 N.2 1 <0> -0.5057 17 C11 1.3131 0.1643 -8.4122 C.3 1 <0> 0.2979 18 H1 0.6859 0.5029 -9.2369 H 1 <0> 0.1269 19 C12 2.7435 0.7304 -8.5538 C.3 1 <0> 0.0778 20 H2 3.1759 0.9254 -7.5724 H 1 <0> 0.0933 21 C13 3.5220 -0.3926 -9.2750 C.3 1 <0> 0.0487 22 H3 4.3393 -0.7527 -8.6501 H 1 <0> 0.0878 23 C14 2.4699 -1.5043 -9.4838 C.3 1 <0> 0.0487 24 H4 2.0217 -1.4214 -10.4740 H 1 <0> 0.0895 25 O4 1.4773 -1.2697 -8.4614 O.3 1 <0> -0.3455 26 C15 3.1061 -2.8838 -9.3021 C.3 1 <0> -0.1507 27 O5 4.0180 0.0701 -10.5327 O.3 1 <0> -0.5463 28 O6 2.7349 1.9209 -9.3441 O.3 1 <0> -0.5431 29 F1 -2.0370 2.4689 -5.8635 F 1 <0> -0.1057 30 H5 0.0498 -0.0309 4.9987 H 1 <0> 0.0546 31 H6 1.0576 1.4363 4.9969 H 1 <0> 0.0547 32 H7 -0.4752 1.4105 5.9015 H 1 <0> 0.0557 33 H8 -0.7198 2.6557 3.7711 H 1 <0> 0.0639 34 H9 -1.7276 1.1885 3.7729 H 1 <0> 0.0637 35 H10 0.0259 -0.0175 2.5003 H 1 <0> 0.0673 36 H11 1.0337 1.4497 2.4986 H 1 <0> 0.0676 37 H12 -0.7436 2.6691 1.2728 H 1 <0> 0.0776 38 H13 -1.7514 1.2020 1.2746 H 1 <0> 0.0768 39 H14 0.0021 -0.0041 0.0020 H 1 <0> 0.0759 40 H15 1.0099 1.4631 0.0003 H 1 <0> 0.0765 41 H16 -1.7517 1.2856 -3.5214 H 1 <0> 0.4044 42 H17 -0.8568 1.6564 -8.0319 H 1 <0> 0.1986 43 H18 2.3397 -3.6529 -9.3982 H 1 <0> 0.0715 44 H19 3.8701 -3.0350 -10.0647 H 1 <0> 0.0765 45 H20 3.5618 -2.9465 -8.3139 H 1 <0> 0.0722 46 H21 4.4635 -0.6113 -11.0546 H 1 <0> 0.3865 47 H22 3.6078 2.3189 -9.4653 H 1 <0> 0.3951 @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 7 8 2 19 7 9 am 20 9 10 1 21 9 41 1 22 10 16 2 23 10 11 1 24 11 12 2 25 11 29 1 26 12 13 1 27 12 42 1 28 13 14 am 29 13 17 1 30 14 15 2 31 14 16 1 32 17 18 1 33 17 25 1 34 17 19 1 35 19 20 1 36 19 21 1 37 19 28 1 38 21 22 1 39 21 23 1 40 21 27 1 41 23 24 1 42 23 25 1 43 23 26 1 44 26 43 1 45 26 44 1 46 26 45 1 47 27 46 1 48 28 47 1 @MOLECULE ZINC02033841 49 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5452 -3.2011 3.3786 C.3 1 <0> -0.1467 2 C2 -1.9135 -2.5315 2.0531 C.3 1 <0> -0.1426 3 C3 -0.6742 -2.4534 1.1594 C.3 1 <0> 0.1177 4 N1 -1.0269 -1.8122 -0.1097 N.am 1 <0> -0.6076 5 C4 -0.9411 -0.3558 -0.2433 C.3 1 <0> 0.0909 6 C5 0.4964 0.0413 -0.5849 C.3 1 <0> -0.1402 7 C6 0.5859 1.5623 -0.7244 C.3 1 <0> -0.1521 8 C7 -1.4302 -2.5621 -1.1544 C.2 1 <0> 0.5213 9 O1 -1.5872 -3.7570 -1.0183 O.2 1 <0> -0.5412 10 C8 -1.6861 -1.9159 -2.4915 C.3 1 <0> 0.1246 11 H1 -0.9137 -1.1728 -2.6898 H 1 <0> 0.1090 12 C9 -3.0563 -1.2354 -2.4752 C.3 1 <0> -0.0986 13 C10 -3.2597 -0.4669 -3.7825 C.3 1 <0> -0.1692 14 C11 -4.6093 0.2034 -3.7664 C.2 1 <0> 0.4881 15 O2 -5.3407 0.0781 -2.7990 O.co2 1 <0> -0.7036 16 O3 -4.9698 0.8711 -4.7207 O.co2 1 <0> -0.7051 17 N2 -1.6611 -2.9381 -3.5407 N.am 1 <0> -0.7075 18 C12 -1.3619 -2.5947 -4.8092 C.2 1 <0> 0.5569 19 O4 -1.1129 -1.4368 -5.0827 O.2 1 <0> -0.5194 20 C13 -1.3366 -3.6263 -5.8679 C.ar 1 <0> -0.1267 21 C14 -1.6277 -4.9558 -5.5583 C.ar 1 <0> -0.0861 22 C15 -1.6028 -5.9134 -6.5510 C.ar 1 <0> -0.1292 23 C16 -1.2897 -5.5584 -7.8512 C.ar 1 <0> -0.0991 24 C17 -0.9997 -4.2424 -8.1647 C.ar 1 <0> -0.1295 25 C18 -1.0271 -3.2740 -7.1826 C.ar 1 <0> -0.0584 26 H2 -2.4282 -3.2567 4.0153 H 1 <0> 0.0561 27 H3 -1.1721 -4.2070 3.1861 H 1 <0> 0.0546 28 H4 -0.7729 -2.6167 3.8786 H 1 <0> 0.0528 29 H5 -2.6858 -3.1159 1.5531 H 1 <0> 0.0691 30 H6 -2.2866 -1.5255 2.2456 H 1 <0> 0.0645 31 H7 0.0981 -1.8689 1.6595 H 1 <0> 0.0751 32 H8 -0.3011 -3.4593 0.9669 H 1 <0> 0.0813 33 H9 -1.6085 -0.0240 -1.0386 H 1 <0> 0.0979 34 H10 -1.2341 0.1131 0.6961 H 1 <0> 0.0823 35 H11 1.1638 -0.2905 0.2105 H 1 <0> 0.0628 36 H12 0.7894 -0.4276 -1.5243 H 1 <0> 0.0650 37 H13 1.6100 1.8452 -0.9678 H 1 <0> 0.0564 38 H14 -0.0815 1.8941 -1.5197 H 1 <0> 0.0629 39 H15 0.2929 2.0312 0.2150 H 1 <0> 0.0558 40 H16 -3.8358 -1.9904 -2.3725 H 1 <0> 0.0690 41 H17 -3.1082 -0.5431 -1.6349 H 1 <0> 0.0759 42 H18 -2.4803 0.2881 -3.8851 H 1 <0> 0.0620 43 H19 -3.2079 -1.1592 -4.6228 H 1 <0> 0.0606 44 H20 -1.8598 -3.8621 -3.3224 H 1 <0> 0.4053 45 H21 -1.8716 -5.2342 -4.5437 H 1 <0> 0.1271 46 H22 -1.8278 -6.9425 -6.3128 H 1 <0> 0.1270 47 H23 -1.2712 -6.3120 -8.6246 H 1 <0> 0.1246 48 H24 -0.7557 -3.9719 -9.1814 H 1 <0> 0.1284 49 H25 -0.8053 -2.2462 -7.4295 H 1 <0> 0.1379 @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 8 am 13 5 6 1 14 5 33 1 15 5 34 1 16 6 7 1 17 6 35 1 18 6 36 1 19 7 37 1 20 7 38 1 21 7 39 1 22 8 9 2 23 8 10 1 24 10 11 1 25 10 12 1 26 10 17 1 27 12 13 1 28 12 40 1 29 12 41 1 30 13 14 1 31 13 42 1 32 13 43 1 33 14 15 2 34 14 16 1 35 17 18 am 36 17 44 1 37 18 19 2 38 18 20 1 39 20 25 ar 40 20 21 ar 41 21 22 ar 42 21 45 1 43 22 23 ar 44 22 46 1 45 23 24 ar 46 23 47 1 47 24 25 ar 48 24 48 1 49 25 49 1 @MOLECULE ZINC01576892 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1545 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1257 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1210 4 C4 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.1196 5 C5 1.4551 -2.5207 -2.5240 C.3 1 <0> -0.1119 6 C6 1.4758 -4.0506 -2.5324 C.3 1 <0> -0.0737 7 C7 2.1812 -4.5366 -3.7723 C.ar 1 <0> -0.1147 8 C8 1.4507 -4.8635 -4.8989 C.ar 1 <0> -0.0866 9 C9 2.0944 -5.3093 -6.0371 C.ar 1 <0> -0.1504 10 C10 3.4770 -5.4299 -6.0516 C.ar 1 <0> 0.1164 11 C11 4.2120 -5.1027 -4.9229 C.ar 1 <0> -0.1714 12 C12 3.5640 -4.6501 -3.7836 C.ar 1 <0> 0.1239 13 O1 4.2823 -4.3227 -2.6774 O.3 1 <0> -0.4925 14 O2 4.1096 -5.8690 -7.1714 O.3 1 <0> -0.4982 15 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0535 16 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0532 17 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0534 18 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0605 19 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0602 20 H6 0.1910 -0.1364 -2.1398 H 1 <0> 0.0605 21 H7 1.7408 -0.1202 -1.2645 H 1 <0> 0.0614 22 H8 1.2661 -2.3884 -0.3821 H 1 <0> 0.0620 23 H9 -0.2836 -2.4046 -1.2575 H 1 <0> 0.0608 24 H10 0.9279 -2.1597 -3.4071 H 1 <0> 0.0606 25 H11 2.4777 -2.1435 -2.5317 H 1 <0> 0.0672 26 H12 2.0030 -4.4117 -1.6494 H 1 <0> 0.0727 27 H13 0.4533 -4.4279 -2.5247 H 1 <0> 0.0715 28 H14 0.3747 -4.7706 -4.8895 H 1 <0> 0.1319 29 H15 1.5213 -5.5645 -6.9162 H 1 <0> 0.1319 30 H16 5.2879 -5.1959 -4.9322 H 1 <0> 0.1345 31 H17 4.4243 -5.0602 -2.0682 H 1 <0> 0.3909 32 H18 4.3624 -5.1635 -7.7825 H 1 <0> 0.3932 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 5 1 12 4 22 1 13 4 23 1 14 5 6 1 15 5 24 1 16 5 25 1 17 6 7 1 18 6 26 1 19 6 27 1 20 7 12 ar 21 7 8 ar 22 8 9 ar 23 8 28 1 24 9 10 ar 25 9 29 1 26 10 11 ar 27 10 14 1 28 11 12 ar 29 11 30 1 30 12 13 1 31 13 31 1 32 14 32 1 @MOLECULE ZINC00968274 54 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1352 1.1091 -0.4300 C.ar 1 <0> -0.1083 2 C2 0.7513 1.5676 0.5264 C.ar 1 <0> -0.1143 3 C3 1.9959 0.9797 0.6535 C.ar 1 <0> -0.0998 4 C4 2.3539 -0.0669 -0.1755 C.ar 1 <0> -0.1232 5 C5 1.4671 -0.5260 -1.1313 C.ar 1 <0> -0.1161 6 C6 0.2229 0.0628 -1.2594 C.ar 1 <0> -0.1180 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.1941 8 C8 4.2610 -1.0411 -1.4258 C.3 1 <0> -0.1780 9 C9 5.5803 -1.8024 -1.2822 C.3 1 <0> -0.0120 10 N1 6.1082 -2.1230 -2.6150 N.4 1 <0> -0.3820 11 C10 5.1901 -3.0450 -3.2945 C.3 1 <0> -0.0137 12 C11 5.6935 -3.3187 -4.7133 C.3 1 <0> -0.1453 13 C12 7.0889 -3.9455 -4.6421 C.3 1 <0> -0.1393 14 C13 8.0196 -3.0086 -3.8667 C.3 1 <0> -0.1461 15 C14 7.4301 -2.7465 -2.4792 C.3 1 <0> -0.0068 16 C15 3.5881 -1.9915 0.7847 C.3 1 <0> -0.0706 17 C16 2.6851 -2.9836 0.0490 C.3 1 <0> -0.1231 18 C17 2.5620 -4.2679 0.8713 C.3 1 <0> -0.1182 19 C18 1.9553 -3.9425 2.2376 C.3 1 <0> -0.1243 20 C19 2.8582 -2.9504 2.9734 C.3 1 <0> -0.1220 21 C20 2.9813 -1.6660 2.1511 C.3 1 <0> -0.1116 22 O1 4.5997 0.1973 0.6217 O.3 1 <0> -0.5458 23 H1 -1.1093 1.5654 -0.5263 H 1 <0> 0.1267 24 H2 0.4716 2.3853 1.1741 H 1 <0> 0.1275 25 H3 2.6888 1.3384 1.4003 H 1 <0> 0.1310 26 H4 1.7469 -1.3435 -1.7792 H 1 <0> 0.1182 27 H5 -0.4698 -0.2957 -2.0064 H 1 <0> 0.1254 28 H6 3.5413 -1.6593 -1.9625 H 1 <0> 0.1009 29 H7 4.4323 -0.1185 -1.9803 H 1 <0> 0.0931 30 H8 6.3000 -1.1842 -0.7455 H 1 <0> 0.1386 31 H9 5.4090 -2.7250 -0.7277 H 1 <0> 0.1331 32 H10 5.1407 -3.9821 -2.7399 H 1 <0> 0.1289 33 H11 4.1968 -2.5988 -3.3416 H 1 <0> 0.1284 34 H12 5.0115 -4.0048 -5.2155 H 1 <0> 0.1118 35 H13 5.7431 -2.3822 -5.2689 H 1 <0> 0.0873 36 H14 7.0311 -4.9066 -4.1312 H 1 <0> 0.0818 37 H15 7.4754 -4.0903 -5.6509 H 1 <0> 0.0943 38 H16 9.0003 -3.4732 -3.7636 H 1 <0> 0.1124 39 H17 8.1175 -2.0657 -4.4046 H 1 <0> 0.0873 40 H18 8.0904 -2.0799 -1.9244 H 1 <0> 0.1304 41 H19 7.3329 -3.6899 -1.9420 H 1 <0> 0.1280 42 H20 4.5759 -2.4315 0.9214 H 1 <0> 0.0782 43 H21 1.6973 -2.5435 -0.0877 H 1 <0> 0.0801 44 H22 3.1174 -3.2154 -0.9244 H 1 <0> 0.0528 45 H23 1.9188 -4.9747 0.3471 H 1 <0> 0.0666 46 H24 3.5499 -4.7079 1.0079 H 1 <0> 0.0602 47 H25 0.9674 -3.5024 2.1010 H 1 <0> 0.0638 48 H26 1.8676 -4.8575 2.8234 H 1 <0> 0.0656 49 H27 2.4259 -2.7186 3.9468 H 1 <0> 0.0668 50 H28 3.8460 -3.3904 3.1100 H 1 <0> 0.0608 51 H29 3.6246 -0.9593 2.6753 H 1 <0> 0.0722 52 H30 1.9935 -1.2260 2.0144 H 1 <0> 0.0681 53 H31 4.7254 1.0351 0.1555 H 1 <0> 0.3829 54 H32 6.1913 -1.2751 -3.1557 H 1 <0> 0.4210 @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 16 1 15 7 22 1 16 8 9 1 17 8 28 1 18 8 29 1 19 9 10 1 20 9 30 1 21 9 31 1 22 10 15 1 23 10 11 1 24 10 54 1 25 11 12 1 26 11 32 1 27 11 33 1 28 12 13 1 29 12 34 1 30 12 35 1 31 13 14 1 32 13 36 1 33 13 37 1 34 14 15 1 35 14 38 1 36 14 39 1 37 15 40 1 38 15 41 1 39 16 21 1 40 16 17 1 41 16 42 1 42 17 18 1 43 17 43 1 44 17 44 1 45 18 19 1 46 18 45 1 47 18 46 1 48 19 20 1 49 19 47 1 50 19 48 1 51 20 21 1 52 20 49 1 53 20 50 1 54 21 51 1 55 21 52 1 56 22 53 1 @MOLECULE ZINC11592604 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1382 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0442 3 C3 -1.4048 -0.5341 0.1871 C.3 1 <0> -0.1035 4 C4 -1.9654 0.0838 1.4796 C.3 1 <0> -0.1213 5 C5 -1.0776 -0.2597 2.6785 C.3 1 <0> -0.0706 6 H1 -1.4640 0.2350 3.5696 H 1 <0> 0.0770 7 C6 0.3675 0.1953 2.4274 C.3 1 <0> -0.0790 8 H2 0.3831 1.2706 2.2498 H 1 <0> 0.0875 9 C7 0.8597 -0.5217 1.1896 C.3 1 <0> -0.0862 10 H3 0.7384 -1.5985 1.3079 H 1 <0> 0.0824 11 C8 2.2763 -0.1743 0.7198 C.3 1 <0> -0.1129 12 C9 2.2477 -0.5583 -0.7851 C.3 1 <0> -0.1450 13 C10 0.7624 -0.5002 -1.2224 C.3 1 <0> 0.2503 14 C11 0.2911 -1.8406 -1.6071 C.1 1 <0> -0.2093 15 C12 -0.0849 -2.9096 -1.9140 C.1 1 <0> -0.1811 16 O1 0.6015 0.4135 -2.3092 O.3 1 <0> -0.5403 17 C13 1.2377 -0.1315 3.6362 C.3 1 <0> -0.1114 18 C14 1.2993 -1.6478 3.8312 C.3 1 <0> -0.0983 19 C15 -0.1187 -2.1809 3.9304 C.2 1 <0> -0.0228 20 C16 -0.4068 -2.9913 4.9484 C.2 1 <0> -0.2456 21 C17 -1.7570 -3.5502 5.0795 C.2 1 <0> 0.3883 22 O2 -2.1827 -3.9525 6.1420 O.2 1 <0> -0.4583 23 C18 -2.5911 -3.5980 3.8139 C.3 1 <0> -0.1682 24 C19 -2.5360 -2.2100 3.1779 C.3 1 <0> -0.1096 25 C20 -1.1065 -1.7800 2.8853 C.3 1 <0> -0.0659 26 H4 -0.8105 -2.2515 1.9482 H 1 <0> 0.0950 27 H5 1.0033 1.9032 -0.0234 H 1 <0> 0.0578 28 H6 -0.5682 1.8865 -0.8591 H 1 <0> 0.0640 29 H7 -0.5059 1.8775 0.9198 H 1 <0> 0.0648 30 H8 -2.0245 -0.2435 -0.6612 H 1 <0> 0.0665 31 H9 -1.3826 -1.6203 0.2754 H 1 <0> 0.0662 32 H10 -2.0130 1.1670 1.3677 H 1 <0> 0.0727 33 H11 -2.9696 -0.3020 1.6551 H 1 <0> 0.0684 34 H12 2.4730 0.8908 0.8424 H 1 <0> 0.0756 35 H13 3.0168 -0.7685 1.2554 H 1 <0> 0.0702 36 H14 2.8363 0.1534 -1.3640 H 1 <0> 0.0809 37 H15 2.6387 -1.5665 -0.9215 H 1 <0> 0.0719 38 H16 -0.4211 -3.8657 -2.1885 H 1 <0> 0.2180 39 H17 1.0637 0.1497 -3.1166 H 1 <0> 0.3785 40 H18 2.2440 0.2545 3.4737 H 1 <0> 0.0722 41 H19 0.8113 0.3317 4.5260 H 1 <0> 0.0673 42 H20 1.8039 -2.1060 2.9806 H 1 <0> 0.0846 43 H21 1.8414 -1.8771 4.7486 H 1 <0> 0.0768 44 H22 0.3529 -3.2365 5.6759 H 1 <0> 0.1333 45 H23 -2.1795 -4.3371 3.1266 H 1 <0> 0.0983 46 H24 -3.6222 -3.8525 4.0591 H 1 <0> 0.0922 47 H25 -3.1029 -2.2233 2.2470 H 1 <0> 0.0820 48 H26 -2.9901 -1.4895 3.8581 H 1 <0> 0.0691 @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 25 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 17 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 34 1 24 11 35 1 25 12 13 1 26 12 36 1 27 12 37 1 28 13 14 1 29 13 16 1 30 14 15 3 31 15 38 1 32 16 39 1 33 17 18 1 34 17 40 1 35 17 41 1 36 18 19 1 37 18 42 1 38 18 43 1 39 19 25 1 40 19 20 2 41 20 21 1 42 20 44 1 43 21 22 2 44 21 23 1 45 23 24 1 46 23 45 1 47 23 46 1 48 24 25 1 49 24 47 1 50 24 48 1 51 25 26 1 @MOLECULE ZINC19632610 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.4857 -0.9297 0.1672 C.3 1 <0> -0.1514 2 C2 -0.9721 -1.0859 0.0076 C.3 1 <0> 0.0569 3 O1 -0.4195 -1.6255 1.2099 O.3 1 <0> -0.3457 4 C3 0.9147 -1.8266 1.2346 C.2 1 <0> 0.5337 5 O2 1.5898 -1.5506 0.2605 O.2 1 <0> -0.4933 6 C4 1.5283 -2.3580 2.3926 C.2 1 <0> -0.2258 7 C5 1.4893 -3.6844 2.6076 C.2 1 <0> 0.1852 8 N1 2.0803 -4.2328 3.7130 N.pl3 1 <0> -0.6286 9 C6 3.0122 -3.5238 4.4208 C.2 1 <0> 0.2426 10 C7 3.1141 -2.1906 4.2821 C.2 1 <0> -0.2594 11 C8 2.2151 -1.4287 3.3527 C.3 1 <0> 0.0786 12 H1 2.8061 -0.7052 2.7913 H 1 <0> 0.1055 13 C9 1.1767 -0.6972 4.1638 C.ar 1 <0> -0.0554 14 C10 0.2954 -1.4058 4.9590 C.ar 1 <0> -0.0843 15 C11 -0.6573 -0.7357 5.7032 C.ar 1 <0> -0.1031 16 C12 -0.7302 0.6440 5.6528 C.ar 1 <0> -0.1001 17 C13 0.1506 1.3545 4.8578 C.ar 1 <0> -0.0315 18 C14 1.1092 0.6834 4.1169 C.ar 1 <0> -0.0161 19 Cl1 2.2206 1.5742 3.1245 Cl 1 <0> -0.0376 20 Cl2 0.0595 3.0869 4.7941 Cl 1 <0> -0.0497 21 C15 4.0937 -1.4907 5.0240 C.2 1 <0> 0.5192 22 O3 4.8330 -2.0954 5.7780 O.2 1 <0> -0.5223 23 O4 4.2086 -0.1523 4.8957 O.3 1 <0> -0.3421 24 C16 5.2197 0.4897 5.6752 C.3 1 <0> 0.0378 25 C17 3.9353 -4.2462 5.3680 C.3 1 <0> -0.1164 26 C18 0.7865 -4.5783 1.6187 C.3 1 <0> -0.1338 27 H2 -2.6958 -0.2560 0.9980 H 1 <0> 0.0670 28 H3 -2.9072 -0.5180 -0.7498 H 1 <0> 0.0799 29 H4 -2.9324 -1.9036 0.3672 H 1 <0> 0.0659 30 H5 -0.7619 -1.7595 -0.8232 H 1 <0> 0.0676 31 H6 -0.5254 -0.1120 -0.1924 H 1 <0> 0.0686 32 H7 1.8374 -5.1281 3.9964 H 1 <0> 0.4238 33 H8 0.3511 -2.4836 4.9985 H 1 <0> 0.1280 34 H9 -1.3453 -1.2902 6.3241 H 1 <0> 0.1375 35 H10 -1.4754 1.1669 6.2339 H 1 <0> 0.1415 36 H11 5.0299 0.3121 6.7338 H 1 <0> 0.0582 37 H12 6.1960 0.0850 5.4083 H 1 <0> 0.0588 38 H13 5.2045 1.5616 5.4782 H 1 <0> 0.0990 39 H14 3.7104 -5.3126 5.3518 H 1 <0> 0.0641 40 H15 4.9687 -4.0880 5.0595 H 1 <0> 0.1052 41 H16 3.7943 -3.8605 6.3776 H 1 <0> 0.1031 42 H17 1.5013 -4.9299 0.8747 H 1 <0> 0.0928 43 H18 0.3573 -5.4326 2.1423 H 1 <0> 0.0861 44 H19 -0.0076 -4.0191 1.1239 H 1 <0> 0.0900 @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 4 5 2 10 4 6 1 11 6 11 1 12 6 7 2 13 7 8 1 14 7 26 1 15 8 9 1 16 8 32 1 17 9 10 2 18 9 25 1 19 10 11 1 20 10 21 1 21 11 12 1 22 11 13 1 23 13 18 ar 24 13 14 ar 25 14 15 ar 26 14 33 1 27 15 16 ar 28 15 34 1 29 16 17 ar 30 16 35 1 31 17 18 ar 32 17 20 1 33 18 19 1 34 21 22 2 35 21 23 1 36 23 24 1 37 24 36 1 38 24 37 1 39 24 38 1 40 25 39 1 41 25 40 1 42 25 41 1 43 26 42 1 44 26 43 1 45 26 44 1 @MOLECULE ZINC03798247 31 33 0 0 0 SMALL USER_CHARGES 5-(6-amino-2-chloro-purin-9-yl)-4-fluoro-2-(hydroxymethyl)tetrahydrofuran-3-ol @ATOM 1 C1 -1.8283 0.1580 -1.7279 C.2 1 <0> 0.2919 2 N1 -2.7798 -0.5942 -2.1994 N.2 1 <0> -0.4606 3 C2 -2.7682 -1.7892 -1.5611 C.ar 1 <0> -0.0933 4 C3 -3.5404 -2.9608 -1.6431 C.ar 1 <0> 0.4753 5 N2 -3.2399 -3.9753 -0.8394 N.ar 1 <0> -0.5331 6 C4 -2.2395 -3.8938 0.0208 C.ar 1 <0> 0.4165 7 N3 -1.4896 -2.8164 0.1321 N.ar 1 <0> -0.5267 8 C5 -1.7160 -1.7518 -0.6311 C.ar 1 <0> 0.3173 9 N4 -1.1397 -0.5136 -0.7615 N.pl3 1 <0> -0.4691 10 C6 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2847 11 H1 -0.0379 -0.3809 1.0240 H 1 <0> 0.1312 12 C7 1.3184 -0.4407 -0.6698 C.3 1 <0> 0.0172 13 H2 1.9114 -1.0496 0.0127 H 1 <0> 0.1299 14 C8 2.0444 0.8904 -0.9828 C.3 1 <0> 0.0577 15 H3 1.8755 1.1918 -2.0166 H 1 <0> 0.0991 16 C9 1.3576 1.8735 -0.0008 C.3 1 <0> 0.0908 17 H4 1.7950 1.7905 0.9941 H 1 <0> 0.1076 18 O1 -0.0174 1.4332 0.0099 O.3 1 <0> -0.3421 19 C10 1.4593 3.3100 -0.5175 C.3 1 <0> 0.0873 20 O2 0.8301 4.1958 0.4107 O.3 1 <0> -0.5641 21 O3 3.4424 0.7862 -0.7056 O.3 1 <0> -0.5401 22 F1 1.0559 -1.1445 -1.8499 F 1 <0> -0.1842 23 Cl1 -1.9010 -5.2570 1.0410 Cl 1 <0> 0.0438 24 N5 -4.5893 -3.0556 -2.5407 N.pl3 1 <0> -0.7443 25 H5 -1.6140 1.1645 -2.0555 H 1 <0> 0.2283 26 H6 2.5088 3.5835 -0.6265 H 1 <0> 0.0765 27 H7 0.9622 3.3843 -1.4847 H 1 <0> 0.0596 28 H8 0.8567 5.1257 0.1469 H 1 <0> 0.3886 29 H9 3.8993 0.1174 -1.2338 H 1 <0> 0.3951 30 H10 -4.4206 -3.8127 -3.1718 H 1 <0> 0.3717 31 H11 -4.7991 -2.3081 -3.1223 H 1 <0> 0.3878 @BOND 1 1 9 1 2 1 2 2 3 1 25 1 4 2 3 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 4 24 1 9 5 6 ar 10 6 7 ar 11 6 23 1 12 7 8 ar 13 8 9 1 14 9 10 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 24 30 1 33 24 31 1 @MOLECULE ZINC19802035 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.9517 -1.8882 -2.4190 C.3 1 <0> -0.1512 2 C2 1.1051 -1.5245 -1.1976 C.3 1 <0> 0.0573 3 O1 1.7000 -2.0801 -0.0231 O.3 1 <0> -0.3459 4 C3 1.0724 -1.8498 1.1492 C.2 1 <0> 0.5327 5 O2 0.0473 -1.1945 1.1721 O.2 1 <0> -0.4936 6 C4 1.6060 -2.3700 2.3510 C.2 1 <0> -0.2268 7 C5 1.4893 -3.6844 2.6076 C.2 1 <0> 0.1864 8 N1 1.9872 -4.2195 3.7643 N.pl3 1 <0> -0.6290 9 C6 2.2827 -3.4108 4.8276 C.2 1 <0> 0.2424 10 C7 2.4324 -2.0850 4.6636 C.2 1 <0> -0.2590 11 C8 2.2963 -1.4429 3.3106 C.3 1 <0> 0.0786 12 H1 1.7131 -0.5271 3.4074 H 1 <0> 0.1065 13 C9 3.6643 -1.1045 2.7765 C.ar 1 <0> -0.0565 14 C10 4.5856 -2.1099 2.5491 C.ar 1 <0> -0.0848 15 C11 5.8405 -1.8005 2.0592 C.ar 1 <0> -0.1032 16 C12 6.1760 -0.4853 1.7965 C.ar 1 <0> -0.1000 17 C13 5.2555 0.5217 2.0234 C.ar 1 <0> -0.0317 18 C14 3.9960 0.2111 2.5084 C.ar 1 <0> -0.0167 19 Cl1 2.8369 1.4731 2.7865 Cl 1 <0> -0.0364 20 Cl2 5.6762 2.1734 1.6937 Cl 1 <0> -0.0493 21 C15 2.7286 -1.2781 5.7865 C.2 1 <0> 0.5193 22 O3 2.8453 -1.7854 6.8865 O.2 1 <0> -0.5223 23 O4 2.8818 0.0545 5.6383 O.3 1 <0> -0.3421 24 C16 3.1800 0.8081 6.8153 C.3 1 <0> 0.0378 25 C17 2.4419 -4.0136 6.1996 C.3 1 <0> -0.1164 26 C18 0.8014 -4.5794 1.6092 C.3 1 <0> -0.1313 27 H2 2.0027 -2.9727 -2.5158 H 1 <0> 0.0659 28 H3 1.4979 -1.4644 -3.3149 H 1 <0> 0.0797 29 H4 2.9576 -1.4867 -2.2965 H 1 <0> 0.0668 30 H5 1.0541 -0.4400 -1.1008 H 1 <0> 0.0683 31 H6 0.0992 -1.9260 -1.3201 H 1 <0> 0.0674 32 H7 2.1309 -5.1764 3.8308 H 1 <0> 0.4239 33 H8 4.3248 -3.1376 2.7546 H 1 <0> 0.1282 34 H9 6.5595 -2.5866 1.8818 H 1 <0> 0.1377 35 H10 7.1569 -0.2442 1.4144 H 1 <0> 0.1417 36 H11 2.3747 0.6846 7.5395 H 1 <0> 0.0588 37 H12 4.1151 0.4520 7.2475 H 1 <0> 0.0582 38 H13 3.2775 1.8624 6.5566 H 1 <0> 0.0990 39 H14 2.2866 -5.0911 6.1432 H 1 <0> 0.0641 40 H15 3.4460 -3.8102 6.5715 H 1 <0> 0.1030 41 H16 1.7081 -3.5757 6.8762 H 1 <0> 0.1052 42 H17 1.5268 -4.9296 0.8749 H 1 <0> 0.0973 43 H18 0.3668 -5.4346 2.1269 H 1 <0> 0.0848 44 H19 0.0131 -4.0216 1.1039 H 1 <0> 0.0853 @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 4 5 2 10 4 6 1 11 6 11 1 12 6 7 2 13 7 8 1 14 7 26 1 15 8 9 1 16 8 32 1 17 9 10 2 18 9 25 1 19 10 11 1 20 10 21 1 21 11 12 1 22 11 13 1 23 13 18 ar 24 13 14 ar 25 14 15 ar 26 14 33 1 27 15 16 ar 28 15 34 1 29 16 17 ar 30 16 35 1 31 17 18 ar 32 17 20 1 33 18 19 1 34 21 22 2 35 21 23 1 36 23 24 1 37 24 36 1 38 24 37 1 39 24 38 1 40 25 39 1 41 25 40 1 42 25 41 1 43 26 42 1 44 26 43 1 45 26 44 1 @MOLECULE ZINC00968275 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.2780 -2.4503 2.7816 C.3 1 <0> -0.1772 2 C2 0.4801 -1.1532 2.6336 C.3 1 <0> -0.1472 3 H1 0.7773 -0.4528 3.4141 H 1 <0> 0.1012 4 C3 0.7594 -0.5364 1.2616 C.3 1 <0> 0.1518 5 N1 2.1587 -0.1081 1.1943 N.pl3 1 <0> -0.6092 6 C4 3.1630 -0.9875 0.7757 C.ar 1 <0> 0.1805 7 C5 3.0283 -1.5824 -0.4745 C.ar 1 <0> -0.1419 8 C6 4.0046 -2.4290 -0.9560 C.ar 1 <0> -0.1008 9 C7 5.1231 -2.6775 -0.1813 C.ar 1 <0> -0.1271 10 C8 5.2491 -2.1007 1.0615 C.ar 1 <0> -0.1096 11 C9 4.2633 -1.2559 1.5764 C.ar 1 <0> -0.1024 12 C10 4.5145 -0.7773 2.9880 C.3 1 <0> -0.0694 13 C11 3.3862 0.0743 3.5431 C.3 1 <0> -0.0837 14 C12 3.1991 1.3338 2.7354 C.ar 1 <0> -0.0992 15 C13 2.5318 1.1942 1.5410 C.ar 1 <0> 0.1527 16 C14 2.2648 2.2918 0.7404 C.ar 1 <0> -0.1181 17 C15 2.7075 3.5381 1.1534 C.ar 1 <0> -0.1094 18 C16 3.4020 3.6767 2.3413 C.ar 1 <0> -0.1165 19 C17 3.6548 2.5627 3.1522 C.ar 1 <0> -0.1030 20 C18 -1.0141 -1.4561 2.7621 C.3 1 <0> -0.0061 21 N2 -1.2964 -1.9649 4.1109 N.4 1 <0> -0.3874 22 C19 -1.0385 -0.9072 5.0972 C.3 1 <0> -0.0530 23 C20 -2.7034 -2.3790 4.1935 C.3 1 <0> -0.0475 24 H2 2.3373 -2.2449 2.6278 H 1 <0> 0.0969 25 H3 1.1281 -2.8570 3.7817 H 1 <0> 0.0498 26 H4 0.9368 -3.1733 2.0406 H 1 <0> 0.0716 27 H5 0.5682 -1.2767 0.4847 H 1 <0> 0.0823 28 H6 0.1082 0.3247 1.1110 H 1 <0> 0.0816 29 H7 2.1521 -1.3800 -1.0726 H 1 <0> 0.1215 30 H8 3.8971 -2.8923 -1.9256 H 1 <0> 0.1275 31 H9 5.9011 -3.3276 -0.5534 H 1 <0> 0.1248 32 H10 6.1299 -2.3056 1.6519 H 1 <0> 0.1222 33 H11 4.6475 -1.6456 3.6333 H 1 <0> 0.0794 34 H12 5.4336 -0.1914 3.0003 H 1 <0> 0.0769 35 H13 2.4614 -0.5024 3.5237 H 1 <0> 0.0786 36 H14 3.6162 0.3427 4.5742 H 1 <0> 0.0705 37 H15 1.7230 2.1789 -0.1870 H 1 <0> 0.1257 38 H16 2.5086 4.4071 0.5437 H 1 <0> 0.1273 39 H17 3.7529 4.6513 2.6470 H 1 <0> 0.1267 40 H18 4.1965 2.6630 4.0811 H 1 <0> 0.1287 41 H19 -1.5857 -0.5439 2.5909 H 1 <0> 0.1314 42 H20 -1.2975 -2.2064 2.0240 H 1 <0> 0.1326 43 H21 -1.6817 -0.0521 4.8895 H 1 <0> 0.1237 44 H22 -1.2480 -1.2848 6.0980 H 1 <0> 0.1250 45 H23 0.0055 -0.6000 5.0359 H 1 <0> 0.1223 46 H24 -2.8743 -3.2210 3.5227 H 1 <0> 0.1235 47 H25 -2.9351 -2.6765 5.2162 H 1 <0> 0.1245 48 H26 -3.3447 -1.5469 3.9030 H 1 <0> 0.1226 49 H27 -0.7009 -2.7565 4.3032 H 1 <0> 0.4249 @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 20 1 8 4 5 1 9 4 27 1 10 4 28 1 11 5 15 1 12 5 6 1 13 6 11 ar 14 6 7 ar 15 7 8 ar 16 7 29 1 17 8 9 ar 18 8 30 1 19 9 10 ar 20 9 31 1 21 10 11 ar 22 10 32 1 23 11 12 1 24 12 13 1 25 12 33 1 26 12 34 1 27 13 14 1 28 13 35 1 29 13 36 1 30 14 19 ar 31 14 15 ar 32 15 16 ar 33 16 17 ar 34 16 37 1 35 17 18 ar 36 17 38 1 37 18 19 ar 38 18 39 1 39 19 40 1 40 20 21 1 41 20 41 1 42 20 42 1 43 21 22 1 44 21 23 1 45 21 49 1 46 22 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 23 47 1 51 23 48 1 @MOLECULE ZINC03871541 23 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3818 0.0096 C.ar 1 <0> -0.1208 2 C2 1.1730 2.0855 0.0021 C.ar 1 <0> -0.0594 3 C3 2.3795 1.4087 -0.0118 C.ar 1 <0> -0.0479 4 C4 2.4012 0.0230 -0.0121 C.ar 1 <0> 0.0073 5 C5 1.2161 -0.6839 -0.0024 C.ar 1 <0> -0.1289 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1855 7 N1 -1.2057 -0.7291 -0.0161 N.pl3 1 <0> -0.6362 8 C7 -1.1533 -1.9438 -0.6660 C.2 1 <0> 0.6598 9 N2 -2.0998 -2.5666 -1.3211 N.2 1 <0> -0.6327 10 C8 -1.6897 -3.7244 -1.8394 C.2 1 <0> 0.5146 11 O1 -2.3508 -4.5075 -2.4929 O.2 1 <0> -0.4650 12 C9 -0.2284 -3.8667 -1.4477 C.3 1 <0> 0.0192 13 N3 0.0226 -2.6562 -0.6731 N.pl3 1 <0> -0.6258 14 C10 1.2336 -2.1979 0.0095 C.3 1 <0> 0.1818 15 Cl1 3.9174 -0.8224 -0.0251 Cl 1 <0> -0.0264 16 Cl2 3.8705 2.2977 -0.0285 Cl 1 <0> -0.0339 17 H1 -0.9584 1.9104 0.0260 H 1 <0> 0.1539 18 H2 1.1607 3.1654 0.0066 H 1 <0> 0.1565 19 H3 -2.0170 -0.3970 0.3991 H 1 <0> 0.4456 20 H4 -0.0785 -4.7550 -0.8341 H 1 <0> 0.1248 21 H5 0.4069 -3.8967 -2.3329 H 1 <0> 0.1203 22 H6 2.1154 -2.5622 -0.5175 H 1 <0> 0.1081 23 H7 1.2396 -2.5600 1.0376 H 1 <0> 0.0994 @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 16 1 8 4 5 ar 9 4 15 1 10 5 14 1 11 5 6 ar 12 6 7 1 13 7 8 1 14 7 19 1 15 8 13 1 16 8 9 2 17 9 10 1 18 10 11 2 19 10 12 1 20 12 13 1 21 12 20 1 22 12 21 1 23 13 14 1 24 14 22 1 25 14 23 1 @MOLECULE ZINC00968276 58 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1111 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0764 3 C3 0.0058 -0.6885 -1.1962 C.ar 1 <0> -0.1043 4 C4 0.0234 -2.0792 -1.2096 C.ar 1 <0> 0.1355 5 C5 0.0353 -2.7782 -0.0153 C.ar 1 <0> -0.1506 6 C6 0.0347 -2.0906 1.1864 C.ar 1 <0> -0.0770 7 C7 0.0230 -0.7049 1.1985 C.ar 1 <0> 0.0724 8 O1 0.0266 -0.0338 2.3812 O.3 1 <0> -0.4890 9 C8 0.0517 -2.8521 2.4867 C.3 1 <0> -0.1105 10 C9 0.0431 -4.2857 0.0126 C.3 1 <0> -0.0735 11 C10 0.4796 -4.8247 -1.3519 C.3 1 <0> -0.1472 12 C11 -0.3249 -4.0977 -2.4370 C.3 1 <0> 0.1220 13 O2 0.0315 -2.7149 -2.4113 O.3 1 <0> -0.2932 14 C12 -1.8215 -4.2494 -2.1576 C.3 1 <0> -0.1745 15 C13 0.0067 -4.6900 -3.8082 C.3 1 <0> 0.0753 16 O3 -0.7449 -4.0097 -4.8153 O.3 1 <0> -0.3005 17 C14 -0.5659 -4.4169 -6.0994 C.ar 1 <0> 0.1386 18 C15 0.3108 -5.4539 -6.3837 C.ar 1 <0> -0.2088 19 C16 0.4906 -5.8664 -7.6898 C.ar 1 <0> -0.0596 20 C17 -0.2018 -5.2463 -8.7134 C.ar 1 <0> -0.1376 21 C18 -1.0758 -4.2123 -8.4328 C.ar 1 <0> -0.0668 22 C19 -1.2638 -3.8002 -7.1277 C.ar 1 <0> -0.1497 23 C20 -0.0033 -5.6980 -10.1373 C.3 1 <0> -0.0499 24 C21 -1.0109 -6.8009 -10.4677 C.3 1 <0> -0.0707 25 H1 -2.0308 -6.4776 -10.2594 H 1 <0> 0.1616 26 C22 -0.8627 -7.2736 -11.9071 C.2 1 <0> 0.5300 27 O4 -1.0440 -6.5371 -12.8530 O.2 1 <0> -0.4575 28 N1 -0.5222 -8.5428 -12.0547 N.am 1 <0> -0.6898 29 C23 -0.3149 -9.3803 -11.0216 C.2 1 <0> 0.5617 30 O5 -0.0013 -10.5543 -11.0595 O.2 1 <0> -0.4171 31 S1 -0.6090 -8.3635 -9.5802 S.3 1 <0> -0.1445 32 C24 -0.0098 0.0742 -2.4958 C.3 1 <0> -0.1077 33 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0744 34 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0718 35 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0683 36 H5 -0.8557 0.1493 2.7322 H 1 <0> 0.3824 37 H6 1.0833 -3.0237 2.7939 H 1 <0> 0.0736 38 H7 -0.4642 -2.2739 3.2533 H 1 <0> 0.0690 39 H8 -0.4518 -3.8097 2.3536 H 1 <0> 0.0669 40 H9 0.7383 -4.6307 0.7781 H 1 <0> 0.0865 41 H10 -0.9583 -4.6494 0.2427 H 1 <0> 0.0824 42 H11 1.5438 -4.6388 -1.4970 H 1 <0> 0.0818 43 H12 0.2827 -5.8955 -1.4040 H 1 <0> 0.0892 44 H13 -2.0550 -3.8177 -1.1844 H 1 <0> 0.0678 45 H14 -2.3897 -3.7317 -2.9304 H 1 <0> 0.0758 46 H15 -2.0860 -5.3068 -2.1590 H 1 <0> 0.0726 47 H16 1.0718 -4.5713 -4.0073 H 1 <0> 0.0744 48 H17 -0.2488 -5.7496 -3.8177 H 1 <0> 0.0849 49 H18 0.8524 -5.9381 -5.5846 H 1 <0> 0.1286 50 H19 1.1730 -6.6736 -7.9116 H 1 <0> 0.1304 51 H20 -1.6152 -3.7293 -9.2341 H 1 <0> 0.1326 52 H21 -1.9499 -2.9955 -6.9085 H 1 <0> 0.1329 53 H22 -0.1545 -4.8542 -10.8106 H 1 <0> 0.1059 54 H23 1.0093 -6.0827 -10.2587 H 1 <0> 0.0901 55 H24 -0.4165 -8.8885 -12.9548 H 1 <0> 0.4184 56 H25 1.0140 0.2714 -2.8136 H 1 <0> 0.0685 57 H26 -0.5192 -0.5162 -3.2574 H 1 <0> 0.0726 58 H27 -0.5354 1.0188 -2.3565 H 1 <0> 0.0685 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 32 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 36 1 17 9 37 1 18 9 38 1 19 9 39 1 20 10 11 1 21 10 40 1 22 10 41 1 23 11 12 1 24 11 42 1 25 11 43 1 26 12 13 1 27 12 14 1 28 12 15 1 29 14 44 1 30 14 45 1 31 14 46 1 32 15 16 1 33 15 47 1 34 15 48 1 35 16 17 1 36 17 22 ar 37 17 18 ar 38 18 19 ar 39 18 49 1 40 19 20 ar 41 19 50 1 42 20 21 ar 43 20 23 1 44 21 22 ar 45 21 51 1 46 22 52 1 47 23 24 1 48 23 53 1 49 23 54 1 50 24 25 1 51 24 31 1 52 24 26 1 53 26 27 2 54 26 28 am 55 28 29 am 56 28 55 1 57 29 30 2 58 29 31 1 59 32 56 1 60 32 57 1 61 32 58 1 @MOLECULE ZINC04654889 58 59 0 0 0 SMALL USER_CHARGES 7-[4-(1,1-difluoropentyl)-4-hydroxy-8-oxo-5-oxabicyclo[4.3.0]non-9-yl]heptanoic acid @ATOM 1 C1 -1.4717 4.0424 2.5364 C.3 1 <0> -0.1540 2 C2 -0.7556 3.5490 1.2776 C.3 1 <0> -0.1222 3 C3 -0.7348 2.0192 1.2692 C.3 1 <0> -0.1222 4 C4 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1697 5 C5 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2847 6 C6 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.2581 7 C7 1.0654 -1.9735 -1.0848 C.3 1 <0> -0.1342 8 C8 1.6093 -2.5763 -2.3930 C.3 1 <0> -0.1062 9 C9 0.5767 -2.2870 -3.4674 C.3 1 <0> -0.1270 10 H1 -0.3853 -2.7134 -3.1830 H 1 <0> 0.0923 11 C10 0.4791 -0.7396 -3.5836 C.3 1 <0> 0.0803 12 H2 1.4746 -0.3101 -3.6959 H 1 <0> 0.0885 13 O1 -0.1317 -0.2770 -2.3962 O.3 1 <0> -0.3617 14 C11 -0.3066 -0.5866 -4.8874 C.3 1 <0> -0.1590 15 C12 0.3177 -1.6470 -5.7961 C.2 1 <0> 0.3790 16 O2 0.3224 -1.6448 -7.0037 O.2 1 <0> -0.4198 17 C13 0.9329 -2.7080 -4.8890 C.3 1 <0> -0.1285 18 H3 0.5568 -3.6164 -5.0717 H 1 <0> 0.0983 19 C14 2.4522 -2.7396 -5.0665 C.3 1 <0> -0.1076 20 C15 2.7922 -3.2824 -6.4560 C.3 1 <0> -0.1284 21 C16 4.3115 -3.3139 -6.6335 C.3 1 <0> -0.1167 22 C17 4.6515 -3.8567 -8.0229 C.3 1 <0> -0.1198 23 C18 6.1709 -3.8883 -8.2004 C.3 1 <0> -0.0982 24 C19 6.5109 -4.4311 -9.5899 C.3 1 <0> -0.1584 25 C20 8.0074 -4.4622 -9.7647 C.2 1 <0> 0.4571 26 O3 8.7280 -4.0885 -8.8698 O.co2 1 <0> -0.6429 27 O4 1.9255 0.2478 -1.4274 O.3 1 <0> -0.5462 28 F1 0.6787 -0.4675 1.1354 F 1 <0> -0.1826 29 F2 -1.3104 -0.4883 0.0119 F 1 <0> -0.1831 30 H4 -0.9445 3.6814 3.4195 H 1 <0> 0.0550 31 H5 -1.4865 5.1323 2.5424 H 1 <0> 0.0559 32 H6 -2.4943 3.6652 2.5442 H 1 <0> 0.0549 33 H7 0.2670 3.9263 1.2699 H 1 <0> 0.0642 34 H8 -1.2827 3.9101 0.3946 H 1 <0> 0.0643 35 H9 -1.7574 1.6419 1.2770 H 1 <0> 0.0723 36 H10 -0.2076 1.6581 2.1523 H 1 <0> 0.0718 37 H11 1.0039 1.9031 0.0027 H 1 <0> 0.0984 38 H12 -0.5459 1.8868 -0.8726 H 1 <0> 0.1034 39 H13 1.8200 -2.0742 -0.3047 H 1 <0> 0.0958 40 H14 0.1696 -2.5186 -0.7871 H 1 <0> 0.0900 41 H15 2.5590 -2.1086 -2.6527 H 1 <0> 0.0846 42 H16 1.7404 -3.6526 -2.2816 H 1 <0> 0.0813 43 H17 -0.1972 0.3446 -5.2351 H 1 <0> 0.0909 44 H18 -1.3647 -0.7928 -4.7257 H 1 <0> 0.1128 45 H19 2.8511 -1.7305 -4.9630 H 1 <0> 0.0658 46 H20 2.8935 -3.3844 -4.3065 H 1 <0> 0.0797 47 H21 2.3933 -4.2915 -6.5594 H 1 <0> 0.0619 48 H22 2.3509 -2.6375 -7.2159 H 1 <0> 0.0716 49 H23 4.7105 -2.3048 -6.5300 H 1 <0> 0.0594 50 H24 4.7528 -3.9588 -5.8735 H 1 <0> 0.0601 51 H25 4.2526 -4.8658 -8.1264 H 1 <0> 0.0558 52 H26 4.2103 -3.2119 -8.7829 H 1 <0> 0.0563 53 H27 6.5698 -2.8792 -8.0969 H 1 <0> 0.0582 54 H28 6.6121 -4.5331 -7.4404 H 1 <0> 0.0583 55 H29 6.1119 -5.4402 -9.6934 H 1 <0> 0.0612 56 H30 6.0696 -3.7863 -10.3499 H 1 <0> 0.0613 57 H31 1.7892 1.2001 -1.5261 H 1 <0> 0.3849 58 O5 8.5397 -4.9050 -10.9146 O.co2 1 <0> -0.7800 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 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 28 1 16 5 29 1 17 6 13 1 18 6 7 1 19 6 27 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 17 1 28 9 11 1 29 11 12 1 30 11 13 1 31 11 14 1 32 14 15 1 33 14 43 1 34 14 44 1 35 15 16 2 36 15 17 1 37 17 18 1 38 17 19 1 39 19 20 1 40 19 45 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 1 52 23 53 1 53 23 54 1 54 24 25 1 55 24 55 1 56 24 56 1 57 25 26 2 58 25 58 1 59 27 57 1 @MOLECULE ZINC22001248 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4036 1.4640 0.0849 C.3 1 <0> -0.0955 2 C2 -0.1844 -0.0262 0.0378 C.2 1 <0> 0.2801 3 C3 -1.2728 -0.8500 0.0047 C.2 1 <0> -0.3713 4 C4 -1.0202 -2.3459 -0.0429 C.3 1 <0> 0.1250 5 H1 -1.4944 -2.7429 -0.9405 H 1 <0> 0.0499 6 C5 0.4375 -2.7711 -0.0488 C.2 1 <0> -0.3939 7 C6 0.7987 -4.1000 -0.0908 C.2 1 <0> 0.4703 8 O1 -0.1458 -5.0578 -0.0101 O.3 1 <0> -0.6372 9 O2 2.0965 -4.4420 -0.2125 O.3 1 <0> -0.3345 10 C7 2.3987 -5.8381 -0.2496 C.3 1 <0> 0.0386 11 C8 1.3957 -1.7566 -0.0102 C.2 1 <0> 0.2949 12 N1 1.0567 -0.4880 0.0245 N.2 1 <0> -0.6424 13 C9 2.8567 -2.1261 -0.0141 C.3 1 <0> -0.1037 14 C10 -1.6851 -2.9741 1.1547 C.ar 1 <0> 0.0405 15 C11 -1.3274 -2.6007 2.4048 C.ar 1 <0> -0.1343 16 C12 -1.9218 -3.1610 3.5422 C.ar 1 <0> -0.0354 17 C13 -2.8858 -4.1059 3.4522 C.ar 1 <0> -0.1420 18 C14 -3.3162 -4.5503 2.1754 C.ar 1 <0> 0.1023 19 C15 -2.6937 -3.9560 0.9769 C.ar 1 <0> 0.1282 20 N2 -3.2418 -4.5050 -0.0823 N.2 1 <0> -0.2299 21 O3 -4.2104 -5.4393 0.3618 O.3 1 <0> 0.0324 22 N3 -4.2075 -5.4290 1.7790 N.2 1 <0> -0.2976 23 C16 -2.5796 -0.3317 0.0149 C.2 1 <0> 0.5241 24 O4 -2.7568 0.8726 0.0538 O.2 1 <0> -0.5564 25 O5 -3.6387 -1.1694 -0.0185 O.3 1 <0> -0.3497 26 C17 -4.9376 -0.5738 -0.0057 C.3 1 <0> 0.0829 27 C18 -5.3934 -0.3135 -1.4428 C.3 1 <0> -0.1662 28 C19 -5.9257 -1.5199 0.6794 C.3 1 <0> -0.1465 29 H2 0.5603 1.9727 0.1022 H 1 <0> 0.0545 30 H3 -0.9638 1.7769 -0.7962 H 1 <0> 0.0763 31 H4 -0.9659 1.7203 0.9829 H 1 <0> 0.0765 32 H5 2.0572 -6.3084 0.6725 H 1 <0> 0.0502 33 H6 1.8939 -6.2967 -1.0999 H 1 <0> 0.0510 34 H7 3.4755 -5.9743 -0.3496 H 1 <0> 0.0852 35 H8 3.1049 -2.6163 -0.9555 H 1 <0> 0.0786 36 H9 3.4597 -1.2249 0.0963 H 1 <0> 0.0638 37 H10 3.0621 -2.8045 0.8139 H 1 <0> 0.0772 38 H11 -0.5615 -1.8495 2.5291 H 1 <0> 0.1318 39 H12 -1.6014 -2.8297 4.5189 H 1 <0> 0.1353 40 H13 -3.3252 -4.5201 4.3477 H 1 <0> 0.1373 41 H14 -4.8996 0.3691 0.5398 H 1 <0> 0.0764 42 H15 -4.6895 0.3605 -1.9309 H 1 <0> 0.0598 43 H16 -5.4314 -1.2564 -1.9884 H 1 <0> 0.0612 44 H17 -6.3842 0.1408 -1.4331 H 1 <0> 0.0635 45 H18 -5.6010 -1.7053 1.7032 H 1 <0> 0.0568 46 H19 -6.9165 -1.0656 0.6891 H 1 <0> 0.0699 47 H20 -5.9637 -2.4628 0.1338 H 1 <0> 0.0616 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 12 1 6 2 3 2 7 3 4 1 8 3 23 1 9 4 5 1 10 4 6 1 11 4 14 1 12 6 7 2 13 6 11 1 14 7 8 1 15 7 9 1 16 9 10 1 17 10 32 1 18 10 33 1 19 10 34 1 20 11 12 2 21 11 13 1 22 13 35 1 23 13 36 1 24 13 37 1 25 14 19 ar 26 14 15 ar 27 15 16 ar 28 15 38 1 29 16 17 ar 30 16 39 1 31 17 18 ar 32 17 40 1 33 18 22 2 34 18 19 ar 35 19 20 2 36 20 21 1 37 21 22 1 38 23 24 2 39 23 25 1 40 25 26 1 41 26 27 1 42 26 28 1 43 26 41 1 44 27 42 1 45 27 43 1 46 27 44 1 47 28 45 1 48 28 46 1 49 28 47 1 @MOLECULE ZINC00057297 38 39 0 0 0 SMALL USER_CHARGES (2R)-3-(4-phenylpiperazin-1-yl)propane-1,2-diol @ATOM 1 C1 -3.8255 3.8020 9.3404 C.ar 1 <0> -0.1252 2 C2 -3.1622 4.7502 8.5833 C.ar 1 <0> -0.0922 3 C3 -2.3672 4.3578 7.5244 C.ar 1 <0> -0.1291 4 C4 -2.2343 3.0089 7.2202 C.ar 1 <0> 0.0841 5 C5 -2.9062 2.0594 7.9795 C.ar 1 <0> -0.1630 6 C6 -3.6954 2.4584 9.0403 C.ar 1 <0> -0.0913 7 N1 -1.4314 2.6087 6.1496 N.pl3 1 <0> -0.4864 8 C7 -1.4337 1.1460 6.0077 C.3 1 <0> 0.0208 9 C8 -0.4827 0.7443 4.8777 C.3 1 <0> -0.0002 10 C9 -0.9059 2.8550 3.7712 C.3 1 <0> 0.0028 11 C10 -1.8568 3.2567 4.9011 C.3 1 <0> 0.0251 12 C11 -0.0638 0.9713 2.5033 C.3 1 <0> -0.0382 13 C12 -0.4544 -0.4444 2.0744 C.3 1 <0> 0.0815 14 H1 -0.3220 -1.1278 2.9132 H 1 <0> 0.1294 15 C13 0.4338 -0.8879 0.9102 C.3 1 <0> 0.0484 16 O1 0.1490 -2.2501 0.5858 O.3 1 <0> -0.5594 17 O2 -1.8223 -0.4566 1.6613 O.3 1 <0> -0.5458 18 H2 -4.4463 4.1115 10.1681 H 1 <0> 0.1299 19 H3 -3.2657 5.7987 8.8206 H 1 <0> 0.1319 20 H4 -1.8496 5.0989 6.9333 H 1 <0> 0.1272 21 H5 -2.8086 1.0102 7.7429 H 1 <0> 0.1266 22 H6 -4.2149 1.7204 9.6336 H 1 <0> 0.1299 23 H7 -2.4420 0.8050 5.7729 H 1 <0> 0.0725 24 H8 -1.1031 0.6896 6.9407 H 1 <0> 0.1305 25 H9 -0.5048 -0.3382 4.7514 H 1 <0> 0.1369 26 H10 0.5305 1.0610 5.1249 H 1 <0> 0.1419 27 H11 0.1024 3.1960 4.0060 H 1 <0> 0.1416 28 H12 -1.2364 3.3114 2.8382 H 1 <0> 0.1374 29 H13 -2.8700 2.9397 4.6538 H 1 <0> 0.0698 30 H14 -1.8348 4.3391 5.0274 H 1 <0> 0.1291 31 H15 0.9823 0.9826 2.8096 H 1 <0> 0.1458 32 H16 -0.2050 1.6563 1.6673 H 1 <0> 0.1371 33 H17 1.4815 -0.7938 1.1961 H 1 <0> 0.0664 34 H18 0.2362 -0.2587 0.0423 H 1 <0> 0.0612 35 H19 0.6768 -2.5989 -0.1456 H 1 <0> 0.3972 36 H20 -2.0137 0.1301 0.9169 H 1 <0> 0.3888 37 N2 -0.9346 1.3846 3.6244 N.4 1 <0> -0.3942 38 H21 -1.8973 1.0877 3.4261 H 1 <0> 0.4311 @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 11 1 14 7 8 1 15 8 9 1 16 8 23 1 17 8 24 1 18 9 25 1 19 9 26 1 20 9 37 1 21 10 11 1 22 10 27 1 23 10 28 1 24 10 37 1 25 11 29 1 26 11 30 1 27 12 13 1 28 12 31 1 29 12 32 1 30 12 37 1 31 13 14 1 32 13 15 1 33 13 17 1 34 15 16 1 35 15 33 1 36 15 34 1 37 16 35 1 38 17 36 1 39 37 38 1 @MOLECULE ZINC00968277 58 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1111 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0764 3 C3 0.0058 -0.6885 -1.1962 C.ar 1 <0> -0.1045 4 C4 0.0259 -2.0791 -1.2097 C.ar 1 <0> 0.1360 5 C5 0.0449 -2.7781 -0.0153 C.ar 1 <0> -0.1505 6 C6 0.0389 -2.0905 1.1864 C.ar 1 <0> -0.0772 7 C7 0.0230 -0.7049 1.1985 C.ar 1 <0> 0.0727 8 O1 0.0225 -0.0339 2.3812 O.3 1 <0> -0.4893 9 C8 0.0545 -2.8521 2.4867 C.3 1 <0> -0.1116 10 C9 0.0784 -4.2852 0.0124 C.3 1 <0> -0.0748 11 C10 -0.3568 -4.8361 -1.3477 C.3 1 <0> -0.1472 12 C11 0.4167 -4.0876 -2.4407 C.3 1 <0> 0.1227 13 O2 0.0230 -2.7150 -2.4113 O.3 1 <0> -0.2955 14 C12 1.9196 -4.1985 -2.1763 C.3 1 <0> -0.1739 15 C13 0.0877 -4.6889 -3.8086 C.3 1 <0> 0.0750 16 O3 0.8967 -4.0672 -4.8092 O.3 1 <0> -0.3013 17 C14 0.7274 -4.4898 -6.0897 C.ar 1 <0> 0.1386 18 C15 -0.2023 -5.4783 -6.3780 C.ar 1 <0> -0.2086 19 C16 -0.3729 -5.9058 -7.6805 C.ar 1 <0> -0.0597 20 C17 0.3824 -5.3496 -8.6964 C.ar 1 <0> -0.1376 21 C18 1.3100 -4.3646 -8.4116 C.ar 1 <0> -0.0668 22 C19 1.4799 -3.9293 -7.1116 C.ar 1 <0> -0.1496 23 C20 0.1947 -5.8182 -10.1163 C.3 1 <0> -0.0497 24 C21 -0.8800 -4.9676 -10.7962 C.3 1 <0> -0.0711 25 H1 -0.6458 -3.9055 -10.7233 H 1 <0> 0.1617 26 C22 -1.0881 -5.3909 -12.2435 C.2 1 <0> 0.5302 27 O4 -0.2079 -5.3152 -13.0738 O.2 1 <0> -0.4576 28 N1 -2.2951 -5.8473 -12.5326 N.am 1 <0> -0.6898 29 C23 -3.2886 -5.9416 -11.6296 C.2 1 <0> 0.5615 30 O5 -4.4223 -6.3458 -11.8015 O.2 1 <0> -0.4172 31 S1 -2.5524 -5.3330 -10.1177 S.3 1 <0> -0.1438 32 C24 -0.0125 0.0741 -2.4958 C.3 1 <0> -0.1068 33 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0744 34 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0718 35 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0684 36 H5 -0.8609 0.1466 2.7307 H 1 <0> 0.3827 37 H6 1.0859 -3.0205 2.7967 H 1 <0> 0.0736 38 H7 -0.4653 -2.2755 3.2518 H 1 <0> 0.0686 39 H8 -0.4456 -3.8112 2.3521 H 1 <0> 0.0684 40 H9 1.0917 -4.6215 0.2325 H 1 <0> 0.0827 41 H10 -0.5994 -4.6489 0.7847 H 1 <0> 0.0880 42 H11 -0.1314 -5.9011 -1.4019 H 1 <0> 0.0890 43 H12 -1.4271 -4.6792 -1.4822 H 1 <0> 0.0817 44 H13 2.2128 -5.2483 -2.1804 H 1 <0> 0.0723 45 H14 2.4658 -3.6656 -2.9547 H 1 <0> 0.0765 46 H15 2.1510 -3.7605 -1.2053 H 1 <0> 0.0676 47 H16 0.2889 -5.7600 -3.7925 H 1 <0> 0.0848 48 H17 -0.9649 -4.5203 -4.0359 H 1 <0> 0.0752 49 H18 -0.7920 -5.9135 -5.5848 H 1 <0> 0.1287 50 H19 -1.0965 -6.6753 -7.9055 H 1 <0> 0.1304 51 H20 1.8990 -3.9320 -9.2068 H 1 <0> 0.1326 52 H21 2.2014 -3.1568 -6.8902 H 1 <0> 0.1329 53 H22 1.1346 -5.7181 -10.6592 H 1 <0> 0.1059 54 H23 -0.1153 -6.8632 -10.1161 H 1 <0> 0.0900 55 H24 -2.4739 -6.1287 -13.4435 H 1 <0> 0.4183 56 H25 1.0107 0.2732 -2.8147 H 1 <0> 0.0692 57 H26 -0.5217 -0.5171 -3.2569 H 1 <0> 0.0712 58 H27 -0.5396 1.0179 -2.3559 H 1 <0> 0.0684 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 32 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 36 1 17 9 37 1 18 9 38 1 19 9 39 1 20 10 11 1 21 10 40 1 22 10 41 1 23 11 12 1 24 11 42 1 25 11 43 1 26 12 13 1 27 12 14 1 28 12 15 1 29 14 44 1 30 14 45 1 31 14 46 1 32 15 16 1 33 15 47 1 34 15 48 1 35 16 17 1 36 17 22 ar 37 17 18 ar 38 18 19 ar 39 18 49 1 40 19 20 ar 41 19 50 1 42 20 21 ar 43 20 23 1 44 21 22 ar 45 21 51 1 46 22 52 1 47 23 24 1 48 23 53 1 49 23 54 1 50 24 25 1 51 24 31 1 52 24 26 1 53 26 27 2 54 26 28 am 55 28 29 am 56 28 55 1 57 29 30 2 58 29 31 1 59 32 56 1 60 32 57 1 61 32 58 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 ZINC00001233 32 33 0 0 0 SMALL USER_CHARGES 1-(4-chloro-2,3,5,6-tetradeuterio-phenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine @ATOM 1 H1 -3.4875 -1.2969 0.8271 H 1 <0> 0.1425 2 C1 -3.2087 -1.3321 -0.2157 C.ar 1 <0> -0.0987 3 C2 -3.3813 -2.4962 -0.9385 C.ar 1 <0> -0.0933 4 C3 -3.0190 -2.5435 -2.2733 C.ar 1 <0> -0.0168 5 C4 -2.4879 -1.4236 -2.8887 C.ar 1 <0> -0.0928 6 C5 -2.3181 -0.2554 -2.1719 C.ar 1 <0> -0.0945 7 C6 -2.6808 -0.2052 -0.8324 C.ar 1 <0> 0.1030 8 N1 -2.5094 0.9770 -0.1036 N.pl3 1 <0> -0.5978 9 C7 -1.2543 1.4487 0.2040 C.2 1 <0> 0.7262 10 N2 -1.0862 2.7507 0.3438 N.2 1 <0> -0.6473 11 C8 -2.1189 3.5993 0.2049 C.cat 1 <0> 0.7258 12 N3 -3.3574 3.1840 0.1861 N.pl3 1 <0> -0.7143 13 C9 -3.6649 1.7598 0.3614 C.3 1 <0> 0.4061 14 C10 -4.9010 1.3939 -0.4628 C.3 1 <0> -0.1758 15 C11 -3.9256 1.4658 1.8401 C.3 1 <0> -0.1822 16 N4 -1.8643 4.9506 0.0841 N.pl3 1 <0> -0.8244 17 N5 -0.2050 0.5875 0.3670 N.pl3 1 <0> -0.8009 18 H2 -1.9033 0.6182 -2.6527 H 1 <0> 0.1343 19 H3 -2.2057 -1.4633 -3.9305 H 1 <0> 0.1484 20 Cl1 -3.2317 -4.0102 -3.1773 Cl 1 <0> -0.0379 21 H4 -3.7952 -3.3717 -0.4605 H 1 <0> 0.1501 22 H5 -5.7625 1.9811 -0.1121 H 1 <0> 0.0988 23 H6 -5.1159 0.3215 -0.3451 H 1 <0> 0.0988 24 H7 -4.7132 1.6160 -1.5237 H 1 <0> 0.0817 25 H8 -4.7900 2.0529 2.1838 H 1 <0> 0.0958 26 H9 -3.0385 1.7394 2.4303 H 1 <0> 0.0705 27 H10 -4.1356 0.3938 1.9693 H 1 <0> 0.0931 28 H11 -2.6978 5.6592 -0.0304 H 1 <0> 0.4523 29 H12 -0.8279 5.3188 0.1023 H 1 <0> 0.4677 30 H13 0.7937 0.9777 0.6129 H 1 <0> 0.4690 31 H14 -0.3594 -0.4955 0.2523 H 1 <0> 0.4552 32 H15 -4.1765 3.9032 0.0383 H 1 <0> 0.4572 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 3 4 ar 5 3 21 1 6 4 5 ar 7 4 20 1 8 5 6 ar 9 5 19 1 10 6 7 ar 11 6 18 1 12 7 8 1 13 8 13 1 14 8 9 1 15 9 10 2 16 9 17 1 17 10 11 1 18 11 12 2 19 11 16 1 20 12 13 1 21 12 32 1 22 13 14 1 23 13 15 1 24 14 22 1 25 14 23 1 26 14 24 1 27 15 25 1 28 15 26 1 29 15 27 1 30 16 28 1 31 16 29 1 32 17 30 1 33 17 31 1 @MOLECULE ZINC00968278 58 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1111 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0763 3 C3 0.0058 -0.6885 -1.1962 C.ar 1 <0> -0.1041 4 C4 0.0234 -2.0792 -1.2096 C.ar 1 <0> 0.1354 5 C5 0.0353 -2.7782 -0.0153 C.ar 1 <0> -0.1507 6 C6 0.0347 -2.0906 1.1864 C.ar 1 <0> -0.0771 7 C7 0.0230 -0.7049 1.1985 C.ar 1 <0> 0.0724 8 O1 0.0266 -0.0338 2.3812 O.3 1 <0> -0.4891 9 C8 0.0517 -2.8521 2.4867 C.3 1 <0> -0.1104 10 C9 0.0431 -4.2857 0.0126 C.3 1 <0> -0.0735 11 C10 0.4796 -4.8247 -1.3519 C.3 1 <0> -0.1471 12 C11 -0.3249 -4.0977 -2.4370 C.3 1 <0> 0.1220 13 O2 0.0315 -2.7149 -2.4113 O.3 1 <0> -0.2931 14 C12 -1.8215 -4.2494 -2.1576 C.3 1 <0> -0.1746 15 C13 0.0067 -4.6900 -3.8082 C.3 1 <0> 0.0755 16 O3 -0.7449 -4.0097 -4.8153 O.3 1 <0> -0.3002 17 C14 -0.5659 -4.4169 -6.0994 C.ar 1 <0> 0.1385 18 C15 0.3108 -5.4539 -6.3837 C.ar 1 <0> -0.2105 19 C16 0.4906 -5.8664 -7.6898 C.ar 1 <0> -0.0660 20 C17 -0.2018 -5.2463 -8.7134 C.ar 1 <0> -0.1373 21 C18 -1.0758 -4.2123 -8.4328 C.ar 1 <0> -0.0608 22 C19 -1.2638 -3.8002 -7.1277 C.ar 1 <0> -0.1478 23 C20 -0.0033 -5.6980 -10.1373 C.3 1 <0> -0.0500 24 C21 -1.0109 -6.8009 -10.4677 C.3 1 <0> -0.0715 25 H1 -0.9514 -7.6170 -9.7476 H 1 <0> 0.1607 26 C22 -0.8324 -7.3056 -11.8928 C.2 1 <0> 0.5303 27 O4 0.1892 -7.8399 -12.2678 O.2 1 <0> -0.4583 28 N1 -1.8687 -7.1214 -12.6932 N.am 1 <0> -0.6899 29 C23 -3.0135 -6.5318 -12.3013 C.2 1 <0> 0.5613 30 O5 -4.0124 -6.3209 -12.9614 O.2 1 <0> -0.4166 31 S1 -2.7227 -6.1323 -10.5826 S.3 1 <0> -0.1419 32 C24 -0.0098 0.0742 -2.4958 C.3 1 <0> -0.1078 33 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0744 34 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0719 35 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0683 36 H5 -0.8557 0.1493 2.7322 H 1 <0> 0.3824 37 H6 1.0833 -3.0237 2.7939 H 1 <0> 0.0735 38 H7 -0.4642 -2.2739 3.2533 H 1 <0> 0.0690 39 H8 -0.4518 -3.8097 2.3536 H 1 <0> 0.0669 40 H9 0.7383 -4.6307 0.7781 H 1 <0> 0.0864 41 H10 -0.9583 -4.6494 0.2427 H 1 <0> 0.0824 42 H11 1.5438 -4.6388 -1.4970 H 1 <0> 0.0817 43 H12 0.2827 -5.8955 -1.4040 H 1 <0> 0.0889 44 H13 -2.0550 -3.8177 -1.1844 H 1 <0> 0.0679 45 H14 -2.3897 -3.7317 -2.9304 H 1 <0> 0.0761 46 H15 -2.0860 -5.3068 -2.1590 H 1 <0> 0.0725 47 H16 1.0718 -4.5713 -4.0073 H 1 <0> 0.0742 48 H17 -0.2488 -5.7496 -3.8177 H 1 <0> 0.0843 49 H18 0.8524 -5.9381 -5.5846 H 1 <0> 0.1283 50 H19 1.1730 -6.6736 -7.9116 H 1 <0> 0.1279 51 H20 -1.6152 -3.7293 -9.2341 H 1 <0> 0.1349 52 H21 -1.9499 -2.9955 -6.9085 H 1 <0> 0.1334 53 H22 -0.1545 -4.8542 -10.8106 H 1 <0> 0.0909 54 H23 1.0093 -6.0827 -10.2587 H 1 <0> 0.1050 55 H24 -1.8002 -7.4270 -13.6113 H 1 <0> 0.4183 56 H25 1.0140 0.2714 -2.8136 H 1 <0> 0.0685 57 H26 -0.5192 -0.5162 -3.2574 H 1 <0> 0.0728 58 H27 -0.5354 1.0188 -2.3565 H 1 <0> 0.0686 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 32 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 36 1 17 9 37 1 18 9 38 1 19 9 39 1 20 10 11 1 21 10 40 1 22 10 41 1 23 11 12 1 24 11 42 1 25 11 43 1 26 12 13 1 27 12 14 1 28 12 15 1 29 14 44 1 30 14 45 1 31 14 46 1 32 15 16 1 33 15 47 1 34 15 48 1 35 16 17 1 36 17 22 ar 37 17 18 ar 38 18 19 ar 39 18 49 1 40 19 20 ar 41 19 50 1 42 20 21 ar 43 20 23 1 44 21 22 ar 45 21 51 1 46 22 52 1 47 23 24 1 48 23 53 1 49 23 54 1 50 24 25 1 51 24 31 1 52 24 26 1 53 26 27 2 54 26 28 am 55 28 29 am 56 28 55 1 57 29 30 2 58 29 31 1 59 32 56 1 60 32 57 1 61 32 58 1 @MOLECULE ZINC02847375 35 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2757 1.5557 0.1237 C.3 1 <0> -0.1816 2 C2 -0.0990 0.0400 0.0132 C.3 1 <0> -0.0255 3 N1 0.7759 -0.4311 1.0952 N.4 1 <0> -0.3759 4 C3 0.1113 -0.2220 2.3885 C.3 1 <0> -0.0197 5 C4 -1.1791 -1.0426 2.4374 C.3 1 <0> -0.1915 6 C5 1.0530 -1.8622 0.9128 C.3 1 <0> -0.0269 7 H1 0.1164 -2.4193 0.9342 H 1 <0> 0.1650 8 C6 1.9642 -2.3529 2.0396 C.3 1 <0> -0.1789 9 C7 1.7347 -2.0767 -0.4140 C.2 1 <0> 0.3995 10 O1 2.2894 -1.1512 -0.9673 O.2 1 <0> -0.4331 11 C8 1.7273 -3.4095 -1.0381 C.ar 1 <0> -0.1874 12 C9 1.0838 -4.4781 -0.4059 C.ar 1 <0> -0.0755 13 C10 1.0809 -5.7237 -0.9973 C.ar 1 <0> -0.1266 14 C11 1.7126 -5.9179 -2.2133 C.ar 1 <0> -0.0641 15 C12 2.3521 -4.8655 -2.8450 C.ar 1 <0> -0.1257 16 C13 2.3589 -3.6126 -2.2693 C.ar 1 <0> -0.0455 17 H2 0.7031 2.0342 0.1575 H 1 <0> 0.0814 18 H3 -0.8291 1.9210 -0.7414 H 1 <0> 0.1068 19 H4 -0.8271 1.7919 1.0339 H 1 <0> 0.0813 20 H5 -1.0713 -0.4460 0.0945 H 1 <0> 0.1321 21 H6 0.3500 -0.2042 -0.9495 H 1 <0> 0.1305 22 H7 0.7745 -0.5394 3.1932 H 1 <0> 0.1344 23 H8 -0.1256 0.8351 2.5085 H 1 <0> 0.1373 24 H9 -1.6552 -0.9134 3.4094 H 1 <0> 0.1093 25 H10 -1.8557 -0.7028 1.6533 H 1 <0> 0.0830 26 H11 -0.9456 -2.0963 2.2843 H 1 <0> 0.0796 27 H12 2.1698 -3.4147 1.9043 H 1 <0> 0.1136 28 H13 2.9009 -1.7958 2.0181 H 1 <0> 0.0893 29 H14 1.4711 -2.1977 2.9992 H 1 <0> 0.0993 30 H15 0.5907 -4.3282 0.5432 H 1 <0> 0.1299 31 H16 0.5846 -6.5500 -0.5101 H 1 <0> 0.1388 32 H17 1.7069 -6.8958 -2.6715 H 1 <0> 0.1386 33 H18 2.8432 -5.0250 -3.7936 H 1 <0> 0.1400 34 H19 2.8545 -2.7913 -2.7656 H 1 <0> 0.1392 35 H20 1.6429 0.0846 1.0753 H 1 <0> 0.4288 @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 6 1 10 3 35 1 11 4 5 1 12 4 22 1 13 4 23 1 14 5 24 1 15 5 25 1 16 5 26 1 17 6 7 1 18 6 8 1 19 6 9 1 20 8 27 1 21 8 28 1 22 8 29 1 23 9 10 2 24 9 11 1 25 11 16 ar 26 11 12 ar 27 12 13 ar 28 12 30 1 29 13 14 ar 30 13 31 1 31 14 15 ar 32 14 32 1 33 15 16 ar 34 15 33 1 35 16 34 1 @MOLECULE ZINC00968279 58 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1112 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0763 3 C3 0.0058 -0.6885 -1.1962 C.ar 1 <0> -0.1043 4 C4 0.0259 -2.0791 -1.2097 C.ar 1 <0> 0.1359 5 C5 0.0449 -2.7781 -0.0153 C.ar 1 <0> -0.1505 6 C6 0.0389 -2.0905 1.1864 C.ar 1 <0> -0.0773 7 C7 0.0230 -0.7049 1.1985 C.ar 1 <0> 0.0728 8 O1 0.0225 -0.0339 2.3812 O.3 1 <0> -0.4892 9 C8 0.0545 -2.8521 2.4867 C.3 1 <0> -0.1115 10 C9 0.0784 -4.2852 0.0124 C.3 1 <0> -0.0748 11 C10 -0.3568 -4.8361 -1.3477 C.3 1 <0> -0.1471 12 C11 0.4167 -4.0876 -2.4407 C.3 1 <0> 0.1226 13 O2 0.0230 -2.7150 -2.4113 O.3 1 <0> -0.2955 14 C12 1.9196 -4.1985 -2.1763 C.3 1 <0> -0.1741 15 C13 0.0877 -4.6889 -3.8086 C.3 1 <0> 0.0752 16 O3 0.8967 -4.0672 -4.8092 O.3 1 <0> -0.3010 17 C14 0.7274 -4.4898 -6.0897 C.ar 1 <0> 0.1385 18 C15 -0.2023 -5.4783 -6.3780 C.ar 1 <0> -0.2103 19 C16 -0.3729 -5.9058 -7.6805 C.ar 1 <0> -0.0661 20 C17 0.3824 -5.3496 -8.6964 C.ar 1 <0> -0.1373 21 C18 1.3100 -4.3646 -8.4116 C.ar 1 <0> -0.0608 22 C19 1.4799 -3.9293 -7.1116 C.ar 1 <0> -0.1478 23 C20 0.1947 -5.8182 -10.1163 C.3 1 <0> -0.0498 24 C21 -0.8800 -4.9676 -10.7962 C.3 1 <0> -0.0719 25 H1 -1.8051 -4.9676 -10.2196 H 1 <0> 0.1608 26 C22 -1.1207 -5.4207 -12.2294 C.2 1 <0> 0.5304 27 O4 -1.5333 -6.5286 -12.4981 O.2 1 <0> -0.4585 28 N1 -0.8490 -4.5225 -13.1610 N.am 1 <0> -0.6899 29 C23 -0.3906 -3.2866 -12.8889 C.2 1 <0> 0.5610 30 O5 -0.1152 -2.3994 -13.6732 O.2 1 <0> -0.4166 31 S1 -0.2824 -3.2533 -11.1041 S.3 1 <0> -0.1412 32 C24 -0.0125 0.0741 -2.4958 C.3 1 <0> -0.1069 33 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0745 34 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0719 35 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0683 36 H5 -0.8609 0.1466 2.7307 H 1 <0> 0.3826 37 H6 1.0859 -3.0205 2.7967 H 1 <0> 0.0736 38 H7 -0.4653 -2.2755 3.2518 H 1 <0> 0.0686 39 H8 -0.4456 -3.8112 2.3521 H 1 <0> 0.0683 40 H9 1.0917 -4.6215 0.2325 H 1 <0> 0.0827 41 H10 -0.5994 -4.6489 0.7847 H 1 <0> 0.0879 42 H11 -0.1314 -5.9011 -1.4019 H 1 <0> 0.0889 43 H12 -1.4271 -4.6792 -1.4822 H 1 <0> 0.0814 44 H13 2.2128 -5.2483 -2.1804 H 1 <0> 0.0723 45 H14 2.4658 -3.6656 -2.9547 H 1 <0> 0.0768 46 H15 2.1510 -3.7605 -1.2053 H 1 <0> 0.0676 47 H16 0.2889 -5.7600 -3.7925 H 1 <0> 0.0846 48 H17 -0.9649 -4.5203 -4.0359 H 1 <0> 0.0747 49 H18 -0.7920 -5.9135 -5.5848 H 1 <0> 0.1283 50 H19 -1.0965 -6.6753 -7.9055 H 1 <0> 0.1279 51 H20 1.8990 -3.9320 -9.2068 H 1 <0> 0.1349 52 H21 2.2014 -3.1568 -6.8902 H 1 <0> 0.1334 53 H22 1.1346 -5.7181 -10.6592 H 1 <0> 0.0908 54 H23 -0.1153 -6.8632 -10.1161 H 1 <0> 0.1049 55 H24 -0.9870 -4.7672 -14.0894 H 1 <0> 0.4183 56 H25 1.0107 0.2732 -2.8147 H 1 <0> 0.0694 57 H26 -0.5217 -0.5171 -3.2569 H 1 <0> 0.0712 58 H27 -0.5396 1.0179 -2.3559 H 1 <0> 0.0685 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 32 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 36 1 17 9 37 1 18 9 38 1 19 9 39 1 20 10 11 1 21 10 40 1 22 10 41 1 23 11 12 1 24 11 42 1 25 11 43 1 26 12 13 1 27 12 14 1 28 12 15 1 29 14 44 1 30 14 45 1 31 14 46 1 32 15 16 1 33 15 47 1 34 15 48 1 35 16 17 1 36 17 22 ar 37 17 18 ar 38 18 19 ar 39 18 49 1 40 19 20 ar 41 19 50 1 42 20 21 ar 43 20 23 1 44 21 22 ar 45 21 51 1 46 22 52 1 47 23 24 1 48 23 53 1 49 23 54 1 50 24 25 1 51 24 31 1 52 24 26 1 53 26 27 2 54 26 28 am 55 28 29 am 56 28 55 1 57 29 30 2 58 29 31 1 59 32 56 1 60 32 57 1 61 32 58 1 @MOLECULE ZINC01707332 32 32 0 0 0 SMALL USER_CHARGES 5-ethyl-5-[(E)-1-methylbut-1-enyl]hexahydropyrimidine-2,4,6-trione @ATOM 1 C1 3.1378 2.1754 -1.4959 C.3 1 <0> -0.1495 2 C2 2.4115 1.5086 -0.3260 C.3 1 <0> -0.1008 3 C3 1.0956 2.2040 -0.0896 C.2 1 <0> -0.1267 4 C4 -0.0185 1.5148 -0.0889 C.2 1 <0> -0.1366 5 C5 -0.0014 0.0545 -0.4605 C.3 1 <0> -0.1193 6 C6 -1.3181 2.1839 0.2777 C.3 1 <0> -0.0691 7 C7 -2.3108 1.9321 -0.8415 C.2 1 <0> 0.5455 8 O1 -2.6100 0.8055 -1.1748 O.2 1 <0> -0.4548 9 N1 -2.8481 3.0090 -1.4529 N.am 1 <0> -0.6665 10 C8 -2.5278 4.2585 -1.0976 C.2 1 <0> 0.7174 11 O2 -3.0587 5.1692 -1.7015 O.2 1 <0> -0.5217 12 N2 -1.6659 4.5783 -0.1256 N.am 1 <0> -0.6667 13 C9 -1.0262 3.6371 0.6006 C.2 1 <0> 0.5441 14 O3 -0.2471 3.9420 1.4779 O.2 1 <0> -0.4553 15 C10 -1.8545 1.5133 1.5439 C.3 1 <0> -0.1039 16 C11 -3.1770 2.1686 1.9470 C.3 1 <0> -0.1669 17 H1 3.3182 3.2245 -1.2612 H 1 <0> 0.0556 18 H2 4.0896 1.6725 -1.6668 H 1 <0> 0.0607 19 H3 2.5230 2.1043 -2.3932 H 1 <0> 0.0541 20 H4 3.0263 1.5797 0.5713 H 1 <0> 0.0803 21 H5 2.2312 0.4596 -0.5607 H 1 <0> 0.0771 22 H6 1.0710 3.2704 0.0791 H 1 <0> 0.1166 23 H7 0.6488 -0.4876 0.2261 H 1 <0> 0.0736 24 H8 -1.0124 -0.3482 -0.3979 H 1 <0> 0.0825 25 H9 0.3716 -0.0570 -1.4786 H 1 <0> 0.0709 26 H10 -3.4856 2.8729 -2.1713 H 1 <0> 0.4368 27 H11 -1.4953 5.5144 0.0627 H 1 <0> 0.4369 28 H12 -2.0181 0.4529 1.3521 H 1 <0> 0.0988 29 H13 -1.1308 1.6291 2.3508 H 1 <0> 0.0974 30 H14 -3.0134 3.2290 2.1389 H 1 <0> 0.0550 31 H15 -3.9006 2.0528 1.1402 H 1 <0> 0.0557 32 H16 -3.5591 1.6908 2.8492 H 1 <0> 0.0789 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 20 1 7 2 21 1 8 3 4 2 9 3 22 1 10 4 5 1 11 4 6 1 12 5 23 1 13 5 24 1 14 5 25 1 15 6 13 1 16 6 7 1 17 6 15 1 18 7 8 2 19 7 9 am 20 9 10 am 21 9 26 1 22 10 11 2 23 10 12 am 24 12 13 am 25 12 27 1 26 13 14 2 27 15 16 1 28 15 28 1 29 15 29 1 30 16 30 1 31 16 31 1 32 16 32 1 @MOLECULE ZINC00968301 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0447 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.2723 3 C2 0.7116 -0.4854 -1.2024 C.3 1 <0> -0.0067 4 C3 2.1644 -0.7417 -0.7297 C.3 1 <0> -0.1645 5 C4 1.9349 -1.3008 0.6992 C.3 1 <0> 0.0670 6 H1 1.7066 -2.3661 0.6641 H 1 <0> 0.1186 7 C5 0.7144 -0.4972 1.1951 C.3 1 <0> -0.0092 8 O1 3.0746 -1.0571 1.5261 O.3 1 <0> -0.3240 9 C6 4.0140 -2.0151 1.5669 C.2 1 <0> 0.4458 10 O2 3.8733 -3.0270 0.9218 O.2 1 <0> -0.4720 11 C7 5.2441 -1.8285 2.4172 C.3 1 <0> 0.2138 12 C8 5.8060 -3.1761 2.7903 C.ar 1 <0> -0.1185 13 C9 6.7475 -3.7811 1.9789 C.ar 1 <0> -0.0885 14 C10 7.2630 -5.0172 2.3211 C.ar 1 <0> -0.1149 15 C11 6.8372 -5.6482 3.4750 C.ar 1 <0> -0.1025 16 C12 5.8964 -5.0428 4.2869 C.ar 1 <0> -0.1145 17 C13 5.3841 -3.8047 3.9469 C.ar 1 <0> -0.1055 18 C14 6.2925 -1.0387 1.6311 C.3 1 <0> -0.0843 19 C15 7.5022 -0.6850 2.5314 C.3 1 <0> -0.1092 20 C16 8.1269 0.5535 1.8564 C.3 1 <0> -0.1272 21 C17 7.0095 1.2142 1.0301 C.3 1 <0> -0.1247 22 C18 5.7449 0.3541 1.2318 C.3 1 <0> -0.1151 23 O3 4.8985 -1.1113 3.6039 O.3 1 <0> -0.5207 24 C19 -1.3740 -0.5182 0.0002 C.3 1 <0> -0.0456 25 H2 1.0047 1.8421 0.0024 H 1 <0> 0.1228 26 H3 -0.5450 1.8259 -0.8730 H 1 <0> 0.1245 27 H4 -0.5280 1.8163 0.9069 H 1 <0> 0.1243 28 H5 0.2615 -1.4100 -1.5639 H 1 <0> 0.1371 29 H6 0.6951 0.2760 -1.9822 H 1 <0> 0.1411 30 H7 2.6567 -1.4795 -1.3633 H 1 <0> 0.1235 31 H8 2.7345 0.1867 -0.6988 H 1 <0> 0.1097 32 H9 1.0466 0.3444 1.8028 H 1 <0> 0.1468 33 H10 0.0578 -1.1425 1.7786 H 1 <0> 0.1430 34 H11 7.0801 -3.2881 1.0773 H 1 <0> 0.1259 35 H12 7.9980 -5.4902 1.6868 H 1 <0> 0.1300 36 H13 7.2394 -6.6143 3.7421 H 1 <0> 0.1294 37 H14 5.5635 -5.5359 5.1883 H 1 <0> 0.1293 38 H15 4.6518 -3.3300 4.5832 H 1 <0> 0.1199 39 H16 6.6125 -1.5950 0.7501 H 1 <0> 0.0971 40 H17 7.1688 -0.4422 3.5403 H 1 <0> 0.0841 41 H18 8.2158 -1.5087 2.5523 H 1 <0> 0.0699 42 H19 8.4913 1.2475 2.6138 H 1 <0> 0.0696 43 H20 8.9448 0.2500 1.2029 H 1 <0> 0.0661 44 H21 6.8317 2.2289 1.3865 H 1 <0> 0.0676 45 H22 7.2852 1.2313 -0.0243 H 1 <0> 0.0638 46 H23 5.1760 0.2888 0.3043 H 1 <0> 0.0558 47 H24 5.1277 0.7648 2.0309 H 1 <0> 0.0835 48 H25 4.2369 -1.5544 4.1526 H 1 <0> 0.3823 49 H26 -1.8992 -0.1476 -0.8802 H 1 <0> 0.1255 50 H27 -1.3547 -1.6079 -0.0202 H 1 <0> 0.1223 51 H28 -1.8892 -0.1807 0.8995 H 1 <0> 0.1244 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 7 1 6 2 3 1 7 2 24 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 7 1 16 5 8 1 17 7 32 1 18 7 33 1 19 8 9 1 20 9 10 2 21 9 11 1 22 11 12 1 23 11 18 1 24 11 23 1 25 12 17 ar 26 12 13 ar 27 13 14 ar 28 13 34 1 29 14 15 ar 30 14 35 1 31 15 16 ar 32 15 36 1 33 16 17 ar 34 16 37 1 35 17 38 1 36 18 22 1 37 18 19 1 38 18 39 1 39 19 20 1 40 19 40 1 41 19 41 1 42 20 21 1 43 20 42 1 44 20 43 1 45 21 22 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 23 48 1 51 24 49 1 52 24 50 1 53 24 51 1 @MOLECULE ZINC03943279 87 90 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.8217 5.8524 -2.3003 C.3 1 <0> -0.1545 2 C2 3.2574 4.4304 -2.2782 C.3 1 <0> -0.1263 3 C3 3.8773 3.6180 -3.4169 C.3 1 <0> -0.1191 4 C4 3.3130 2.1960 -3.3948 C.3 1 <0> -0.1180 5 C5 3.9329 1.3835 -4.5334 C.3 1 <0> -0.1193 6 C6 3.3685 -0.0384 -4.5113 C.3 1 <0> 0.0809 7 O1 3.9475 -0.7972 -5.5748 O.3 1 <0> -0.3574 8 C7 3.5541 -2.0790 -5.6956 C.2 1 <0> 0.6566 9 O2 2.7415 -2.5407 -4.9195 O.2 1 <0> -0.5536 10 N1 4.0617 -2.8500 -6.6777 N.am 1 <0> -0.6703 11 C8 3.7291 -4.1919 -6.7459 C.2 1 <0> 0.4424 12 N2 2.8290 -4.6814 -5.9419 N.2 1 <0> -0.6992 13 C9 4.3954 -5.0693 -7.7313 C.ar 1 <0> -0.1159 14 C10 5.3649 -4.5470 -8.5901 C.ar 1 <0> -0.0470 15 C11 5.9844 -5.3668 -9.5068 C.ar 1 <0> -0.1920 16 C12 5.6453 -6.7144 -9.5779 C.ar 1 <0> 0.2382 17 C13 4.6794 -7.2373 -8.7237 C.ar 1 <0> -0.2024 18 C14 4.0609 -6.4233 -7.8012 C.ar 1 <0> -0.0072 19 N3 6.2734 -7.5410 -10.5058 N.pl3 1 <0> -0.7378 20 C15 5.9174 -8.9600 -10.5818 C.3 1 <0> 0.2042 21 C16 6.7346 -9.6260 -11.6586 C.2 1 <0> 0.2632 22 N4 6.3843 -9.7221 -12.9075 N.2 1 <0> -0.4576 23 C17 7.3496 -10.3798 -13.6015 C.ar 1 <0> 0.0364 24 C18 7.4874 -10.7498 -14.9384 C.ar 1 <0> 0.0179 25 C19 8.6278 -11.4348 -15.3459 C.ar 1 <0> -0.1477 26 C20 9.6299 -11.7499 -14.4180 C.ar 1 <0> -0.0939 27 C21 9.4981 -11.3897 -13.1088 C.ar 1 <0> -0.1070 28 C22 8.3653 -10.7041 -12.6836 C.ar 1 <0> 0.0783 29 N5 7.9492 -10.2092 -11.4668 N.pl3 1 <0> -0.4797 30 C23 8.6783 -10.2978 -10.1992 C.3 1 <0> 0.0704 31 C24 8.7826 -11.8314 -16.7596 C.2 1 <0> 0.5745 32 O3 7.8038 -12.1182 -17.4211 O.2 1 <0> -0.4989 33 N6 10.0090 -11.8754 -17.3167 N.am 1 <0> -0.5361 34 C25 11.1994 -11.6910 -16.4829 C.3 1 <0> 0.0926 35 C26 11.8327 -13.0526 -16.1899 C.3 1 <0> -0.1418 36 C27 13.0573 -12.8629 -15.3322 C.2 1 <0> 0.4688 37 O4 13.3893 -11.7526 -14.9904 O.2 1 <0> -0.5036 38 O5 13.7790 -13.9275 -14.9481 O.3 1 <0> -0.3503 39 C28 14.9272 -13.6739 -14.1360 C.3 1 <0> 0.0598 40 C29 15.6170 -14.9978 -13.8005 C.3 1 <0> -0.1539 41 C30 10.1447 -12.0963 -18.6856 C.ar 1 <0> 0.3508 42 C31 9.0454 -11.9349 -19.5218 C.ar 1 <0> -0.1857 43 C32 9.1942 -12.1570 -20.8792 C.ar 1 <0> -0.0542 44 C33 10.4425 -12.5344 -21.3558 C.ar 1 <0> -0.1942 45 C34 11.4906 -12.6759 -20.4681 C.ar 1 <0> 0.1258 46 N7 11.3202 -12.4524 -19.1790 N.ar 1 <0> -0.5139 47 H1 4.9037 5.8159 -2.1735 H 1 <0> 0.0539 48 H2 3.5834 6.3231 -3.2541 H 1 <0> 0.0539 49 H3 3.3801 6.4312 -1.4891 H 1 <0> 0.0544 50 H4 3.4957 3.9597 -1.3244 H 1 <0> 0.0617 51 H5 2.1754 4.4669 -2.4051 H 1 <0> 0.0618 52 H6 3.6389 4.0887 -4.3707 H 1 <0> 0.0640 53 H7 4.9593 3.5815 -3.2900 H 1 <0> 0.0639 54 H8 3.5513 1.7253 -2.4410 H 1 <0> 0.0673 55 H9 2.2310 2.2325 -3.5216 H 1 <0> 0.0674 56 H10 3.6945 1.8542 -5.4872 H 1 <0> 0.0761 57 H11 5.0148 1.3471 -4.4066 H 1 <0> 0.0760 58 H12 3.6069 -0.5091 -3.5575 H 1 <0> 0.0727 59 H13 2.2866 -0.0019 -4.6382 H 1 <0> 0.0729 60 H14 4.6601 -2.4645 -7.3366 H 1 <0> 0.4144 61 H15 2.3141 -4.0889 -5.3721 H 1 <0> 0.3732 62 H16 5.6282 -3.5010 -8.5356 H 1 <0> 0.1231 63 H17 6.7340 -4.9633 -10.1715 H 1 <0> 0.1275 64 H18 4.4179 -8.2836 -8.7812 H 1 <0> 0.1292 65 H19 3.3147 -6.8308 -7.1352 H 1 <0> 0.1419 66 H20 6.9466 -7.1772 -11.1019 H 1 <0> 0.4052 67 H21 6.1211 -9.4375 -9.6233 H 1 <0> 0.0868 68 H22 4.8576 -9.0566 -10.8179 H 1 <0> 0.1037 69 H23 6.7144 -10.5068 -15.6525 H 1 <0> 0.1469 70 H24 10.5124 -12.2818 -14.7417 H 1 <0> 0.1530 71 H25 10.2753 -11.6375 -12.4010 H 1 <0> 0.1321 72 H26 8.3976 -11.2152 -9.6819 H 1 <0> 0.0824 73 H27 9.7503 -10.3054 -10.3964 H 1 <0> 0.0902 74 H28 8.4296 -9.4387 -9.5761 H 1 <0> 0.0936 75 H29 11.9175 -11.0619 -17.0089 H 1 <0> 0.1006 76 H30 10.9158 -11.2129 -15.5453 H 1 <0> 0.1265 77 H31 11.1146 -13.6817 -15.6640 H 1 <0> 0.1098 78 H32 12.1164 -13.5307 -17.1275 H 1 <0> 0.1313 79 H33 15.6203 -13.0302 -14.6776 H 1 <0> 0.0697 80 H34 14.6186 -13.1812 -13.2140 H 1 <0> 0.0686 81 H35 16.4928 -14.8044 -13.1811 H 1 <0> 0.0809 82 H36 14.9239 -15.6415 -13.2589 H 1 <0> 0.0671 83 H37 15.9256 -15.4905 -14.7225 H 1 <0> 0.0679 84 H38 8.0884 -11.6406 -19.1170 H 1 <0> 0.1691 85 H39 8.3583 -12.0399 -21.5529 H 1 <0> 0.1389 86 H40 10.5921 -12.7158 -22.4099 H 1 <0> 0.1368 87 H41 12.4632 -12.9696 -20.8342 H 1 <0> 0.1611 @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 8 9 2 22 8 10 am 23 10 11 1 24 10 60 1 25 11 12 2 26 11 13 1 27 12 61 1 28 13 18 ar 29 13 14 ar 30 14 15 ar 31 14 62 1 32 15 16 ar 33 15 63 1 34 16 17 ar 35 16 19 1 36 17 18 ar 37 17 64 1 38 18 65 1 39 19 20 1 40 19 66 1 41 20 21 1 42 20 67 1 43 20 68 1 44 21 29 1 45 21 22 2 46 22 23 1 47 23 28 ar 48 23 24 ar 49 24 25 ar 50 24 69 1 51 25 26 ar 52 25 31 1 53 26 27 ar 54 26 70 1 55 27 28 ar 56 27 71 1 57 28 29 1 58 29 30 1 59 30 72 1 60 30 73 1 61 30 74 1 62 31 32 2 63 31 33 am 64 33 34 1 65 33 41 1 66 34 35 1 67 34 75 1 68 34 76 1 69 35 36 1 70 35 77 1 71 35 78 1 72 36 37 2 73 36 38 1 74 38 39 1 75 39 40 1 76 39 79 1 77 39 80 1 78 40 81 1 79 40 82 1 80 40 83 1 81 41 46 ar 82 41 42 ar 83 42 43 ar 84 42 84 1 85 43 44 ar 86 43 85 1 87 44 45 ar 88 44 86 1 89 45 46 ar 90 45 87 1 @MOLECULE ZINC00968303 31 31 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> -0.0574 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1444 4 C4 -1.4117 -0.5257 0.0127 C.ar 1 <0> -0.0967 5 C5 -2.2591 -0.2048 1.0555 C.ar 1 <0> -0.1067 6 C6 -3.5563 -0.6832 1.0659 C.ar 1 <0> -0.1229 7 C7 -4.0089 -1.4835 0.0333 C.ar 1 <0> -0.1067 8 C8 -3.1655 -1.8072 -1.0118 C.ar 1 <0> -0.0968 9 C9 -1.8651 -1.3238 -1.0275 C.ar 1 <0> 0.1042 10 O1 -1.0353 -1.6359 -2.0575 O.3 1 <0> -0.4921 11 C10 -3.6593 -2.6796 -2.1370 C.3 1 <0> -0.0574 12 C11 -4.0923 -4.0364 -1.5781 C.3 1 <0> -0.1444 13 C12 -4.8512 -2.0054 -2.8196 C.3 1 <0> -0.1426 14 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0589 15 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0558 16 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0557 17 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0842 18 H5 1.7647 -0.1336 1.2338 H 1 <0> 0.0594 19 H6 0.2319 -0.1594 2.1383 H 1 <0> 0.0565 20 H7 0.7568 -1.6008 1.2356 H 1 <0> 0.0537 21 H8 -1.9078 0.4198 1.8635 H 1 <0> 0.1242 22 H9 -4.2171 -0.4315 1.8823 H 1 <0> 0.1240 23 H10 -5.0225 -1.8561 0.0439 H 1 <0> 0.1242 24 H11 -0.5259 -2.4463 -1.9205 H 1 <0> 0.3861 25 H12 -2.8591 -2.8242 -2.8628 H 1 <0> 0.0841 26 H13 -4.8926 -3.8918 -0.8523 H 1 <0> 0.0565 27 H14 -4.4495 -4.6674 -2.3919 H 1 <0> 0.0594 28 H15 -3.2432 -4.5167 -1.0918 H 1 <0> 0.0537 29 H16 -5.6515 -1.8608 -2.0939 H 1 <0> 0.0557 30 H17 -4.5428 -1.0388 -3.2178 H 1 <0> 0.0558 31 H18 -5.2084 -2.6364 -3.6335 H 1 <0> 0.0589 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 17 1 8 3 18 1 9 3 19 1 10 3 20 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 21 1 15 6 7 ar 16 6 22 1 17 7 8 ar 18 7 23 1 19 8 9 ar 20 8 11 1 21 9 10 1 22 10 24 1 23 11 12 1 24 11 13 1 25 11 25 1 26 12 26 1 27 12 27 1 28 12 28 1 29 13 29 1 30 13 30 1 31 13 31 1 @MOLECULE ZINC16952920 26 27 0 0 0 SMALL USER_CHARGES 4-amino-1-[(2S,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one @ATOM 1 C1 -1.2354 3.0471 0.0304 C.2 1 <0> -0.3119 2 C2 -2.4309 3.6830 0.0341 C.2 1 <0> 0.1997 3 N1 -3.5774 2.9465 0.0355 N.am 1 <0> -0.5470 4 C3 -3.5217 1.6021 0.0279 C.2 1 <0> 0.6606 5 O1 -4.5581 0.9587 0.0293 O.2 1 <0> -0.5445 6 N2 -2.3536 0.9623 0.0184 N.2 1 <0> -0.6207 7 C4 -1.2116 1.6374 0.0167 C.2 1 <0> 0.5082 8 N3 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.8376 9 C5 -4.8774 3.6220 0.0449 C.3 1 <0> 0.3023 10 H1 -5.4316 3.4336 0.9762 H 1 <0> 0.1299 11 C6 -5.6893 3.1413 -1.1857 C.3 1 <0> -0.0919 12 S1 -6.5014 4.7337 -1.6501 S.3 1 <0> -0.2181 13 C7 -5.1654 5.8264 -0.9896 C.3 1 <0> 0.1319 14 H2 -4.3022 6.1840 -1.5701 H 1 <0> 0.1181 15 O2 -4.6560 5.0194 0.0927 O.3 1 <0> -0.3826 16 C8 -5.7388 7.1462 -0.4699 C.3 1 <0> 0.0835 17 O3 -6.8067 6.8758 0.4405 O.3 1 <0> -0.5811 18 H3 -0.3143 3.6111 0.0333 H 1 <0> 0.1534 19 H4 -2.4752 4.7621 0.0402 H 1 <0> 0.1758 20 H5 0.0038 -0.1340 -0.0033 H 1 <0> 0.4370 21 H6 0.9340 1.5286 0.0106 H 1 <0> 0.4375 22 H7 -5.0011 2.7458 -1.9473 H 1 <0> 0.1048 23 H8 -6.3887 2.3502 -0.8773 H 1 <0> 0.1469 24 H9 -4.9492 7.7103 0.0481 H 1 <0> 0.0670 25 H10 -6.1186 7.7390 -1.3150 H 1 <0> 0.0680 26 H11 -7.3448 7.7070 0.9196 H 1 <0> 0.4108 @BOND 1 1 7 1 2 1 2 2 3 1 18 1 4 2 3 1 5 2 19 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 20 1 13 8 21 1 14 9 10 1 15 9 15 1 16 9 11 1 17 11 12 1 18 11 22 1 19 11 23 1 20 12 13 1 21 13 14 1 22 13 15 1 23 13 16 1 24 16 17 1 25 16 24 1 26 16 25 1 27 17 26 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 ZINC53683151 83 89 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.9604 -2.3128 0.2514 C.3 1 <0> -0.1483 2 C2 0.5064 -1.8892 0.3513 C.3 1 <0> -0.1034 3 C3 1.2341 -2.2622 -0.9419 C.3 1 <0> -0.1440 4 C4 0.5870 -0.3762 0.5637 C.3 1 <0> -0.1150 5 C5 -0.0320 -0.0173 1.9161 C.3 1 <0> 0.1563 6 H1 -1.0342 -0.4403 1.9853 H 1 <0> 0.1308 7 C6 0.8295 -0.5630 3.0317 C.2 1 <0> 0.5373 8 O1 0.8476 -1.7563 3.2475 O.2 1 <0> -0.5133 9 N1 1.5736 0.2584 3.7840 N.am 1 <0> -0.6100 10 C7 2.7007 -0.1227 4.6620 C.3 1 <0> 0.1031 11 C8 3.7480 0.9855 4.3693 C.3 1 <0> -0.1314 12 C9 2.8693 2.2537 4.2358 C.3 1 <0> -0.1242 13 C10 1.4703 1.7260 3.8747 C.3 1 <0> 0.1487 14 H2 0.7511 2.0069 4.6441 H 1 <0> 0.1112 15 C11 1.0392 2.2663 2.5065 C.3 1 <0> 0.4669 16 N2 -0.0999 1.4440 2.0579 N.am 1 <0> -0.6471 17 C12 -1.1550 2.2360 1.8227 C.2 1 <0> 0.4985 18 O2 -2.2292 1.8784 1.3876 O.2 1 <0> -0.4509 19 C13 -0.7768 3.6491 2.1925 C.3 1 <0> 0.3208 20 O3 0.5890 3.6154 2.6297 O.3 1 <0> -0.3399 21 C14 -1.6753 4.1511 3.3245 C.3 1 <0> -0.1013 22 C15 -1.4531 3.2922 4.5710 C.3 1 <0> -0.1551 23 C16 -1.3309 5.6079 3.6410 C.3 1 <0> -0.1375 24 N3 -0.9073 4.5237 1.0245 N.am 1 <0> -0.7268 25 C17 -2.1136 4.7088 0.4526 C.2 1 <0> 0.5304 26 O4 -3.1053 4.2295 0.9602 O.2 1 <0> -0.4916 27 C18 -2.2302 5.5113 -0.8176 C.3 1 <0> -0.0655 28 H3 -1.6380 5.0427 -1.6036 H 1 <0> 0.1218 29 C19 -3.6990 5.5823 -1.2505 C.3 1 <0> 0.0816 30 N4 -3.7936 6.4488 -2.4292 N.3 1 <0> -0.5481 31 C20 -3.4322 7.8324 -2.1489 C.3 1 <0> 0.1376 32 H4 -4.2947 8.2947 -1.6688 H 1 <0> 0.0487 33 C21 -3.1994 8.5819 -3.4680 C.3 1 <0> -0.0302 34 C22 -2.7108 9.9755 -3.1711 C.2 1 <0> -0.1097 35 C23 -2.0194 10.2479 -1.9167 C.ar 1 <0> -0.1332 36 C24 -1.7658 9.3056 -0.8975 C.ar 1 <0> 0.0035 37 C25 -1.0880 9.7843 0.2001 C.ar 1 <0> -0.1254 38 C26 -0.7111 11.1251 0.2487 C.ar 1 <0> -0.0868 39 C27 -0.9744 12.0494 -0.7555 C.ar 1 <0> -0.1197 40 C28 -1.6569 11.5972 -1.8842 C.ar 1 <0> 0.1289 41 N5 -2.1153 12.1208 -3.0559 N.pl3 1 <0> -0.5791 42 H5 -2.0178 13.0480 -3.3234 H 1 <0> 0.4203 43 C29 -2.7412 11.1411 -3.8114 C.2 1 <0> 0.0686 44 Br1 -3.5251 11.4216 -5.5092 Br 1 <0> 0.0105 45 C30 -2.2765 7.9536 -1.1913 C.2 1 <0> -0.0518 46 C31 -1.7368 6.9130 -0.5787 C.2 1 <0> -0.1348 47 C32 -5.1282 6.3662 -3.0375 C.3 1 <0> 0.0268 48 O5 2.1226 2.1876 1.5780 O.3 1 <0> -0.5259 49 H6 -1.4538 -1.7327 -0.5285 H 1 <0> 0.0544 50 H7 -1.0165 -3.3733 0.0059 H 1 <0> 0.0594 51 H8 -1.4560 -2.1340 1.2056 H 1 <0> 0.0540 52 H9 0.9755 -2.3997 1.1924 H 1 <0> 0.0910 53 H10 0.7650 -1.7517 -1.7830 H 1 <0> 0.0539 54 H11 2.2791 -1.9605 -0.8707 H 1 <0> 0.0535 55 H12 1.1766 -3.3401 -1.0932 H 1 <0> 0.0590 56 H13 1.6306 -0.0620 0.5469 H 1 <0> 0.0785 57 H14 0.0418 0.1319 -0.2317 H 1 <0> 0.0797 58 H15 2.3990 -0.1028 5.7092 H 1 <0> 0.0800 59 H16 3.0892 -1.1038 4.3888 H 1 <0> 0.0906 60 H17 4.4477 1.0854 5.1991 H 1 <0> 0.0885 61 H18 4.2770 0.7817 3.4383 H 1 <0> 0.0798 62 H19 2.8382 2.7951 5.1813 H 1 <0> 0.0858 63 H20 3.2490 2.8965 3.4416 H 1 <0> 0.0962 64 H21 -2.7189 4.0829 3.0175 H 1 <0> 0.1181 65 H22 -2.0932 3.6499 5.3775 H 1 <0> 0.0741 66 H23 -1.6984 2.2544 4.3456 H 1 <0> 0.0507 67 H24 -0.4095 3.3604 4.8780 H 1 <0> 0.0641 68 H25 -1.5725 6.2333 2.7816 H 1 <0> 0.0560 69 H26 -1.9082 5.9384 4.5045 H 1 <0> 0.0638 70 H27 -0.2668 5.6899 3.8624 H 1 <0> 0.0633 71 H28 -0.1255 4.9696 0.6627 H 1 <0> 0.4090 72 H29 -4.0560 4.5833 -1.5005 H 1 <0> 0.0924 73 H30 -4.2998 5.9976 -0.4413 H 1 <0> 0.0502 74 H31 -2.4523 8.0530 -4.0597 H 1 <0> 0.0927 75 H32 -4.1343 8.6354 -4.0258 H 1 <0> 0.0837 76 H33 -0.8495 9.1239 1.0207 H 1 <0> 0.1266 77 H34 -0.1798 11.4685 1.1240 H 1 <0> 0.1266 78 H35 -0.6625 13.0793 -0.6647 H 1 <0> 0.1327 79 H36 -0.9142 7.0722 0.1028 H 1 <0> 0.1216 80 H37 -5.8712 6.7463 -2.3364 H 1 <0> 0.0304 81 H38 -5.1496 6.9635 -3.9490 H 1 <0> 0.0748 82 H39 -5.3540 5.3274 -3.2785 H 1 <0> 0.0756 83 H40 1.9078 2.5159 0.6942 H 1 <0> 0.3869 @BOND 1 1 2 1 2 1 49 1 3 1 50 1 4 1 51 1 5 2 3 1 6 2 4 1 7 2 52 1 8 3 53 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 16 1 16 5 7 1 17 7 8 2 18 7 9 am 19 9 13 1 20 9 10 1 21 10 11 1 22 10 58 1 23 10 59 1 24 11 12 1 25 11 60 1 26 11 61 1 27 12 13 1 28 12 62 1 29 12 63 1 30 13 14 1 31 13 15 1 32 15 20 1 33 15 16 1 34 15 48 1 35 16 17 am 36 17 18 2 37 17 19 1 38 19 20 1 39 19 21 1 40 19 24 1 41 21 22 1 42 21 23 1 43 21 64 1 44 22 65 1 45 22 66 1 46 22 67 1 47 23 68 1 48 23 69 1 49 23 70 1 50 24 25 am 51 24 71 1 52 25 26 2 53 25 27 1 54 27 28 1 55 27 46 1 56 27 29 1 57 29 30 1 58 29 72 1 59 29 73 1 60 30 31 1 61 30 47 1 62 31 32 1 63 31 45 1 64 31 33 1 65 33 34 1 66 33 74 1 67 33 75 1 68 34 43 2 69 34 35 1 70 35 40 ar 71 35 36 ar 72 36 37 ar 73 36 45 1 74 37 38 ar 75 37 76 1 76 38 39 ar 77 38 77 1 78 39 40 ar 79 39 78 1 80 40 41 1 81 41 42 1 82 41 43 1 83 43 44 1 84 45 46 2 85 46 79 1 86 47 80 1 87 47 81 1 88 47 82 1 89 48 83 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 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 ZINC04340274 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3258 1.7917 0.1433 C.3 1 <0> -0.1589 2 C2 0.3840 0.2649 0.2239 C.3 1 <0> -0.0151 3 C3 -1.0244 -0.2156 0.4708 C.3 1 <0> -0.1236 4 C4 -1.0626 -1.5260 1.2564 C.3 1 <0> -0.1677 5 C5 -0.2793 -1.3142 2.5382 C.2 1 <0> 0.3866 6 O1 -0.7468 -1.5754 3.6270 O.2 1 <0> -0.4558 7 C6 1.0783 -0.7738 2.3843 C.2 1 <0> -0.2315 8 C7 1.3782 -0.0754 1.2929 C.2 1 <0> -0.0294 9 C8 2.8117 0.3885 1.0967 C.3 1 <0> -0.0969 10 C9 3.2779 -0.0799 -0.2884 C.3 1 <0> -0.1092 11 C10 2.3001 0.4177 -1.3493 C.3 1 <0> -0.0768 12 H1 2.2114 1.5019 -1.2811 H 1 <0> 0.0978 13 C11 0.9197 -0.2252 -1.1190 C.3 1 <0> -0.1232 14 H2 1.0261 -1.3096 -1.0917 H 1 <0> 0.1094 15 C12 -0.0191 0.1487 -2.2369 C.2 1 <0> 0.3749 16 O2 -1.1363 0.5358 -1.9914 O.2 1 <0> -0.4339 17 C13 0.4551 0.0330 -3.6789 C.3 1 <0> -0.1659 18 C14 1.7991 0.7398 -3.7496 C.3 1 <0> -0.0398 19 C15 2.7510 0.0354 -2.7442 C.3 1 <0> -0.0898 20 H3 2.7108 -1.0462 -2.8726 H 1 <0> 0.0894 21 C16 4.1175 0.5900 -3.1669 C.3 1 <0> -0.1077 22 C17 4.0403 0.5710 -4.7168 C.3 1 <0> -0.1461 23 C18 2.5383 0.6194 -5.0802 C.3 1 <0> 0.1071 24 C19 2.1370 -0.6499 -5.7866 C.2 1 <0> 0.3303 25 O3 2.7530 -1.6701 -5.5915 O.2 1 <0> -0.4102 26 C20 0.9669 -0.6461 -6.7363 C.3 1 <0> 0.0242 27 O4 0.7867 -1.9571 -7.2754 O.3 1 <0> -0.5558 28 O5 2.2612 1.7536 -5.9041 O.3 1 <0> -0.5354 29 C21 1.6311 2.2148 -3.3795 C.3 1 <0> -0.1378 30 H4 1.3339 2.1878 0.0213 H 1 <0> 0.0650 31 H5 -0.2863 2.0874 -0.7087 H 1 <0> 0.0716 32 H6 -0.1116 2.1876 1.0598 H 1 <0> 0.0617 33 H7 -1.5649 0.5476 1.0306 H 1 <0> 0.0722 34 H8 -1.5199 -0.3645 -0.4886 H 1 <0> 0.1116 35 H9 -2.0945 -1.7861 1.4921 H 1 <0> 0.0926 36 H10 -0.6041 -2.3223 0.6700 H 1 <0> 0.0954 37 H11 1.8264 -0.9520 3.1425 H 1 <0> 0.1375 38 H12 2.8576 1.4761 1.1524 H 1 <0> 0.0848 39 H13 3.4484 -0.0474 1.8665 H 1 <0> 0.0819 40 H14 4.2707 0.3213 -0.4925 H 1 <0> 0.0795 41 H15 3.3146 -1.1691 -0.3103 H 1 <0> 0.0711 42 H16 0.5699 -1.0161 -3.9513 H 1 <0> 0.0987 43 H17 -0.2574 0.5177 -4.3464 H 1 <0> 0.1004 44 H18 4.2502 1.6079 -2.8003 H 1 <0> 0.0772 45 H19 4.9213 -0.0557 -2.8133 H 1 <0> 0.0775 46 H20 4.5500 1.4426 -5.1274 H 1 <0> 0.0848 47 H21 4.4919 -0.3430 -5.1026 H 1 <0> 0.0857 48 H22 0.0658 -0.3462 -6.2014 H 1 <0> 0.0849 49 H23 1.1591 0.0569 -7.5468 H 1 <0> 0.0843 50 H24 0.0490 -2.0290 -7.8965 H 1 <0> 0.3881 51 H25 2.7039 1.7330 -6.7636 H 1 <0> 0.3819 52 H26 1.1194 2.2927 -2.4202 H 1 <0> 0.0594 53 H27 2.6117 2.6853 -3.3074 H 1 <0> 0.0690 54 H28 1.0425 2.7173 -4.1471 H 1 <0> 0.0740 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 37 1 18 8 9 1 19 9 10 1 20 9 38 1 21 9 39 1 22 10 11 1 23 10 40 1 24 10 41 1 25 11 12 1 26 11 19 1 27 11 13 1 28 13 14 1 29 13 15 1 30 15 16 2 31 15 17 1 32 17 18 1 33 17 42 1 34 17 43 1 35 18 23 1 36 18 19 1 37 18 29 1 38 19 20 1 39 19 21 1 40 21 22 1 41 21 44 1 42 21 45 1 43 22 23 1 44 22 46 1 45 22 47 1 46 23 24 1 47 23 28 1 48 24 25 2 49 24 26 1 50 26 27 1 51 26 48 1 52 26 49 1 53 27 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 29 54 1 @MOLECULE ZINC00057175 26 27 0 0 0 SMALL USER_CHARGES 2,6-dichloro-N-(4,5-dihydro-1H-imidazol-2-yl)benzene-1,4-diamine @ATOM 1 C1 4.2929 4.3975 -0.5383 C.ar 1 <0> -0.1816 2 C2 5.5899 3.9406 -0.3447 C.ar 1 <0> 0.2802 3 C3 5.8176 2.6049 -0.0407 C.ar 1 <0> -0.1815 4 C4 4.7535 1.7301 0.0696 C.ar 1 <0> 0.0399 5 C5 3.4560 2.1869 -0.1240 C.ar 1 <0> 0.0086 6 C6 3.2289 3.5219 -0.4337 C.ar 1 <0> 0.0412 7 Cl1 1.6081 4.0916 -0.6827 Cl 1 <0> -0.0279 8 N1 2.3758 1.2991 -0.0125 N.pl3 1 <0> -0.6274 9 C7 1.7483 1.1279 1.1999 C.cat 1 <0> 0.7232 10 C8 1.2774 1.3311 3.4077 C.3 1 <0> 0.0742 11 C9 0.2414 0.3809 2.7750 C.3 1 <0> 0.0857 12 N2 0.6510 0.3268 1.3617 N.pl3 1 <0> -0.6900 13 Cl2 5.0382 0.0606 0.4508 Cl 1 <0> -0.0276 14 N3 6.6675 4.8264 -0.4555 N.pl3 1 <0> -0.8473 15 H1 4.1160 5.4363 -0.7751 H 1 <0> 0.1549 16 H2 6.8264 2.2497 0.1098 H 1 <0> 0.1550 17 H3 2.0712 0.8058 -0.7901 H 1 <0> 0.4413 18 H4 1.8522 0.8167 4.1779 H 1 <0> 0.1231 19 H5 0.7845 2.2100 3.8232 H 1 <0> 0.1224 20 H6 -0.7649 0.7893 2.8683 H 1 <0> 0.1186 21 H7 0.3001 -0.6076 3.2305 H 1 <0> 0.1184 22 H8 0.2147 -0.1861 0.6635 H 1 <0> 0.4541 23 H9 7.5734 4.5074 -0.3200 H 1 <0> 0.4138 24 H10 6.5085 5.7594 -0.6678 H 1 <0> 0.4138 25 N4 2.1486 1.7127 2.2844 N.pl3 1 <0> -0.6528 26 H11 2.9531 2.3473 2.3505 H 1 <0> 0.4675 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 14 1 6 3 4 ar 7 3 16 1 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 8 9 1 14 8 17 1 15 9 12 1 16 9 25 2 17 10 11 1 18 10 18 1 19 10 19 1 20 10 25 1 21 11 12 1 22 11 20 1 23 11 21 1 24 12 22 1 25 14 23 1 26 14 24 1 27 25 26 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 ZINC00968335 56 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3526 -1.3691 -0.6891 C.3 1 <0> -0.1197 2 C2 -1.0268 -2.6588 0.0192 C.ar 1 <0> -0.0858 3 C3 -1.1205 -3.8609 -0.6580 C.ar 1 <0> -0.0981 4 C4 -0.8229 -5.0444 -0.0110 C.ar 1 <0> -0.1339 5 C5 -0.4290 -5.0264 1.3194 C.ar 1 <0> 0.1074 6 C6 -0.3353 -3.8192 1.9962 C.ar 1 <0> -0.1066 7 C7 -0.6292 -2.6377 1.3430 C.ar 1 <0> -0.1028 8 C8 0.0921 -3.7960 3.4412 C.3 1 <0> 0.0080 9 H1 0.4078 -4.7948 3.7427 H 1 <0> 0.1010 10 C9 1.2571 -2.8193 3.6128 C.3 1 <0> -0.1478 11 C10 1.7723 -2.8877 5.0518 C.3 1 <0> -0.0276 12 N1 2.8046 -1.8619 5.2517 N.4 1 <0> -0.3806 13 C11 3.1832 -1.8180 6.6704 C.3 1 <0> 0.0224 14 C12 4.1624 -0.6654 6.9015 C.3 1 <0> -0.1833 15 C13 1.9326 -1.6040 7.5255 C.3 1 <0> -0.1849 16 C14 3.9843 -2.1898 4.4400 C.3 1 <0> 0.0156 17 C15 4.0630 -3.7051 4.2435 C.3 1 <0> -0.1886 18 C16 3.8723 -1.5039 3.0770 C.3 1 <0> -0.1949 19 C17 -1.0646 -3.3541 4.3001 C.ar 1 <0> -0.0900 20 C18 -1.5030 -2.0441 4.2484 C.ar 1 <0> -0.1222 21 C19 -2.5640 -1.6387 5.0362 C.ar 1 <0> -0.1156 22 C20 -3.1870 -2.5434 5.8755 C.ar 1 <0> -0.1132 23 C21 -2.7492 -3.8536 5.9266 C.ar 1 <0> -0.1123 24 C22 -1.6909 -4.2600 5.1355 C.ar 1 <0> -0.1087 25 O1 -0.1361 -6.1895 1.9583 O.3 1 <0> -0.4931 26 H2 -0.4507 -0.9729 -1.1556 H 1 <0> 0.0737 27 H3 -2.1059 -1.5552 -1.4545 H 1 <0> 0.0721 28 H4 -1.7369 -0.6464 0.0307 H 1 <0> 0.0673 29 H5 -1.4271 -3.8744 -1.6935 H 1 <0> 0.1309 30 H6 -0.8969 -5.9830 -0.5400 H 1 <0> 0.1334 31 H7 -0.5525 -1.6972 1.8684 H 1 <0> 0.1229 32 H8 2.0602 -3.0874 2.9263 H 1 <0> 0.1034 33 H9 0.9171 -1.8066 3.3963 H 1 <0> 0.0895 34 H10 0.9470 -2.7119 5.7419 H 1 <0> 0.1372 35 H11 2.1985 -3.8734 5.2387 H 1 <0> 0.1382 36 H12 3.6573 -2.7591 6.9492 H 1 <0> 0.1349 37 H13 3.6635 0.2818 6.6970 H 1 <0> 0.0818 38 H14 4.5034 -0.6804 7.9367 H 1 <0> 0.1061 39 H15 5.0181 -0.7766 6.2355 H 1 <0> 0.0805 40 H16 1.4585 -0.6630 7.2467 H 1 <0> 0.0809 41 H17 1.2350 -2.4251 7.3608 H 1 <0> 0.0832 42 H18 2.2135 -1.5715 8.5782 H 1 <0> 0.1052 43 H19 4.8834 -1.8423 4.9489 H 1 <0> 0.1392 44 H20 3.2204 -4.0370 3.6369 H 1 <0> 0.0893 45 H21 4.9957 -3.9581 3.7393 H 1 <0> 0.1026 46 H22 4.0290 -4.1996 5.2142 H 1 <0> 0.0791 47 H23 3.8477 -0.4229 3.2152 H 1 <0> 0.0813 48 H24 4.7322 -1.7723 2.4634 H 1 <0> 0.1054 49 H25 2.9570 -1.8277 2.5814 H 1 <0> 0.0897 50 H26 -1.0163 -1.3373 3.5927 H 1 <0> 0.1185 51 H27 -2.9061 -0.6151 4.9964 H 1 <0> 0.1246 52 H28 -4.0155 -2.2265 6.4916 H 1 <0> 0.1259 53 H29 -3.2357 -4.5603 6.5825 H 1 <0> 0.1267 54 H30 -1.3513 -5.2846 5.1726 H 1 <0> 0.1249 55 H31 0.7925 -6.4513 1.8924 H 1 <0> 0.3879 56 H32 2.4434 -0.9623 4.9720 H 1 <0> 0.4190 @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 30 1 11 5 6 ar 12 5 25 1 13 6 7 ar 14 6 8 1 15 7 31 1 16 8 9 1 17 8 10 1 18 8 19 1 19 10 11 1 20 10 32 1 21 10 33 1 22 11 12 1 23 11 34 1 24 11 35 1 25 12 13 1 26 12 16 1 27 12 56 1 28 13 14 1 29 13 15 1 30 13 36 1 31 14 37 1 32 14 38 1 33 14 39 1 34 15 40 1 35 15 41 1 36 15 42 1 37 16 17 1 38 16 18 1 39 16 43 1 40 17 44 1 41 17 45 1 42 17 46 1 43 18 47 1 44 18 48 1 45 18 49 1 46 19 24 ar 47 19 20 ar 48 20 21 ar 49 20 50 1 50 21 22 ar 51 21 51 1 52 22 23 ar 53 22 52 1 54 23 24 ar 55 23 53 1 56 24 54 1 57 25 55 1 @MOLECULE ZINC04245645 51 54 0 0 0 SMALL USER_CHARGES 17-ethynyl-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 -5.2250 -2.9936 0.7589 C.3 1 <0> -0.1572 2 C2 -4.0500 -3.8354 1.2606 C.3 1 <0> -0.0302 3 C3 -4.0647 -5.1023 0.4427 C.3 1 <0> -0.1101 4 C4 -3.5251 -6.3036 1.2181 C.3 1 <0> -0.1589 5 C5 -4.3213 -6.4140 2.5050 C.2 1 <0> 0.3887 6 O1 -4.8643 -7.4465 2.8385 O.2 1 <0> -0.4564 7 C6 -4.3949 -5.1955 3.3238 C.2 1 <0> -0.2416 8 C7 -4.2510 -4.0126 2.7329 C.2 1 <0> -0.0207 9 C8 -4.2833 -2.7560 3.5864 C.3 1 <0> -0.0968 10 C9 -3.0065 -1.9623 3.2877 C.3 1 <0> -0.1117 11 C10 -2.8955 -1.6904 1.7863 C.3 1 <0> -0.0758 12 H1 -3.7999 -1.1748 1.4632 H 1 <0> 0.0776 13 C11 -2.7885 -3.0062 1.0138 C.3 1 <0> -0.0620 14 H2 -1.9028 -3.5550 1.3339 H 1 <0> 0.0777 15 C12 -2.6927 -2.6840 -0.4822 C.3 1 <0> -0.1216 16 C13 -1.4125 -1.8933 -0.7339 C.3 1 <0> -0.1061 17 C14 -1.4483 -0.5571 0.0129 C.3 1 <0> -0.0291 18 C15 -1.7252 -0.7705 1.5108 C.3 1 <0> -0.0726 19 H3 -1.8973 0.1968 1.9831 H 1 <0> 0.0795 20 C16 -0.3987 -1.3431 2.0439 C.3 1 <0> -0.1182 21 C17 0.6750 -0.5311 1.2833 C.3 1 <0> -0.1469 22 C18 0.0021 -0.0041 0.0020 C.3 1 <0> 0.2412 23 C19 0.7208 -0.4930 -1.1859 C.1 1 <0> -0.2080 24 C20 1.2940 -0.8830 -2.1333 C.1 1 <0> -0.1836 25 O2 -0.0173 1.4248 0.0099 O.3 1 <0> -0.5422 26 C21 -2.4409 0.4214 -0.6181 C.3 1 <0> -0.1269 27 H4 -5.0958 -2.7861 -0.3034 H 1 <0> 0.0691 28 H5 -6.1553 -3.5407 0.9117 H 1 <0> 0.0557 29 H6 -5.2609 -2.0544 1.3108 H 1 <0> 0.0669 30 H7 -3.4544 -4.9543 -0.4482 H 1 <0> 0.0880 31 H8 -5.0893 -5.3120 0.1353 H 1 <0> 0.0722 32 H9 -2.5548 -6.1642 1.4158 H 1 <0> 0.0892 33 H10 -3.6484 -7.2117 0.6279 H 1 <0> 0.0904 34 H11 -4.5629 -5.2597 4.3887 H 1 <0> 0.1359 35 H12 -4.3125 -3.0264 4.6420 H 1 <0> 0.0784 36 H13 -5.1586 -2.1583 3.3322 H 1 <0> 0.0838 37 H14 -2.1394 -2.5353 3.6163 H 1 <0> 0.0680 38 H15 -3.0382 -1.0146 3.8253 H 1 <0> 0.0708 39 H16 -3.5548 -2.0891 -0.7837 H 1 <0> 0.0738 40 H17 -2.6690 -3.6101 -1.0566 H 1 <0> 0.0705 41 H18 -1.3108 -1.7050 -1.8026 H 1 <0> 0.0656 42 H19 -0.5575 -2.4748 -0.3891 H 1 <0> 0.0653 43 H20 -0.3141 -1.1797 3.1183 H 1 <0> 0.0723 44 H21 -0.3162 -2.4041 1.8082 H 1 <0> 0.0711 45 H22 1.5165 -1.1742 1.0256 H 1 <0> 0.0716 46 H23 1.0160 0.3032 1.8962 H 1 <0> 0.0802 47 H24 1.8067 -1.2318 -2.9807 H 1 <0> 0.2178 48 H25 0.8606 1.8301 0.0037 H 1 <0> 0.3783 49 H26 -2.1719 0.5899 -1.6609 H 1 <0> 0.0542 50 H27 -3.4463 0.0036 -0.5653 H 1 <0> 0.0564 51 H28 -2.4117 1.3676 -0.0778 H 1 <0> 0.0666 @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 22 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 45 1 46 21 46 1 47 22 23 1 48 22 25 1 49 23 24 3 50 24 47 1 51 25 48 1 52 26 49 1 53 26 50 1 54 26 51 1 @MOLECULE ZINC00968336 56 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.4412 1.0226 2.8896 C.3 1 <0> -0.1195 2 C2 1.9321 -0.3816 2.6890 C.ar 1 <0> -0.0860 3 C3 2.2025 -1.0521 1.5102 C.ar 1 <0> -0.0980 4 C4 1.7366 -2.3390 1.3238 C.ar 1 <0> -0.1336 5 C5 0.9971 -2.9590 2.3208 C.ar 1 <0> 0.1081 6 C6 0.7276 -2.2845 3.5025 C.ar 1 <0> -0.1060 7 C7 1.2003 -0.9992 3.6861 C.ar 1 <0> -0.1038 8 C8 -0.0753 -2.9549 4.5873 C.3 1 <0> 0.0055 9 H1 -0.4621 -3.9050 4.2187 H 1 <0> 0.1034 10 C9 -1.2423 -2.0512 4.9906 C.3 1 <0> -0.1451 11 C10 -2.1281 -2.7827 6.0011 C.3 1 <0> -0.0271 12 N1 -3.3197 -1.9717 6.2849 N.4 1 <0> -0.3808 13 C11 -4.2493 -2.7431 7.1207 C.3 1 <0> 0.0221 14 C12 -5.5502 -1.9570 7.2958 C.3 1 <0> -0.1831 15 C13 -4.5500 -4.0830 6.4460 C.3 1 <0> -0.1853 16 C14 -2.9220 -0.7489 6.9951 C.3 1 <0> 0.0164 17 C15 -1.6530 -1.0198 7.8058 C.3 1 <0> -0.1933 18 C16 -2.6515 0.3647 5.9814 C.3 1 <0> -0.1958 19 C17 0.8058 -3.2019 5.7847 C.ar 1 <0> -0.0910 20 C18 1.2808 -2.1355 6.5250 C.ar 1 <0> -0.1234 21 C19 2.0891 -2.3620 7.6233 C.ar 1 <0> -0.1125 22 C20 2.4220 -3.6549 7.9815 C.ar 1 <0> -0.1133 23 C21 1.9462 -4.7214 7.2418 C.ar 1 <0> -0.1102 24 C22 1.1345 -4.4950 6.1460 C.ar 1 <0> -0.1148 25 O1 0.5372 -4.2249 2.1396 O.3 1 <0> -0.4973 26 H2 3.4315 0.9886 3.3438 H 1 <0> 0.0751 27 H3 2.5007 1.5286 1.9259 H 1 <0> 0.0718 28 H4 1.7598 1.5662 3.5439 H 1 <0> 0.0662 29 H5 2.7781 -0.5690 0.7346 H 1 <0> 0.1310 30 H6 1.9474 -2.8620 0.4027 H 1 <0> 0.1335 31 H7 0.9942 -0.4751 4.6076 H 1 <0> 0.1224 32 H8 -0.8552 -1.1374 5.4412 H 1 <0> 0.0993 33 H9 -1.8295 -1.8003 4.1073 H 1 <0> 0.0930 34 H10 -2.4330 -3.7442 5.5880 H 1 <0> 0.1355 35 H11 -1.5703 -2.9439 6.9235 H 1 <0> 0.1395 36 H12 -3.7981 -2.9210 8.0969 H 1 <0> 0.1344 37 H13 -6.0337 -1.8342 6.3266 H 1 <0> 0.0821 38 H14 -6.2152 -2.4999 7.9674 H 1 <0> 0.1060 39 H15 -5.3284 -0.9769 7.7180 H 1 <0> 0.0803 40 H16 -5.0012 -3.9051 5.4699 H 1 <0> 0.0816 41 H17 -3.6233 -4.6431 6.3213 H 1 <0> 0.0831 42 H18 -5.2398 -4.6554 7.0662 H 1 <0> 0.1054 43 H19 -3.7236 -0.4419 7.6669 H 1 <0> 0.1390 44 H20 -0.8183 -1.1939 7.1268 H 1 <0> 0.0923 45 H21 -1.4343 -0.1585 8.4370 H 1 <0> 0.1025 46 H22 -1.8024 -1.9000 8.4312 H 1 <0> 0.0786 47 H23 -3.5595 0.5673 5.4134 H 1 <0> 0.0821 48 H24 -2.3429 1.2680 6.5076 H 1 <0> 0.1057 49 H25 -1.8595 0.0520 5.3009 H 1 <0> 0.0892 50 H26 1.0207 -1.1253 6.2451 H 1 <0> 0.1201 51 H27 2.4608 -1.5288 8.2012 H 1 <0> 0.1255 52 H28 3.0540 -3.8319 8.8392 H 1 <0> 0.1264 53 H29 2.2066 -5.7315 7.5215 H 1 <0> 0.1270 54 H30 0.7597 -5.3284 5.5702 H 1 <0> 0.1239 55 H31 1.1480 -4.9120 2.4395 H 1 <0> 0.3924 56 H32 -3.7728 -1.7248 5.4178 H 1 <0> 0.4196 @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 30 1 11 5 6 ar 12 5 25 1 13 6 7 ar 14 6 8 1 15 7 31 1 16 8 9 1 17 8 10 1 18 8 19 1 19 10 11 1 20 10 32 1 21 10 33 1 22 11 12 1 23 11 34 1 24 11 35 1 25 12 13 1 26 12 16 1 27 12 56 1 28 13 14 1 29 13 15 1 30 13 36 1 31 14 37 1 32 14 38 1 33 14 39 1 34 15 40 1 35 15 41 1 36 15 42 1 37 16 17 1 38 16 18 1 39 16 43 1 40 17 44 1 41 17 45 1 42 17 46 1 43 18 47 1 44 18 48 1 45 18 49 1 46 19 24 ar 47 19 20 ar 48 20 21 ar 49 20 50 1 50 21 22 ar 51 21 51 1 52 22 23 ar 53 22 52 1 54 23 24 ar 55 23 53 1 56 24 54 1 57 25 55 1 @MOLECULE ZINC00968337 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7406 -0.8686 0.3865 C.3 1 <0> -0.0477 2 N1 -1.3089 -1.1276 0.1833 N.4 1 <0> -0.3840 3 C2 -0.7488 -1.7396 1.3940 C.3 1 <0> -0.0026 4 C3 0.7734 -1.8524 1.2523 C.3 1 <0> -0.1085 5 C4 1.0748 -2.6020 -0.0289 C.2 1 <0> -0.1374 6 C5 1.9442 -3.6196 -0.0481 C.2 1 <0> 0.0221 7 C6 2.5167 -4.1090 1.2265 C.ar 1 <0> -0.0624 8 C7 3.2971 -3.2859 2.0335 C.ar 1 <0> -0.1014 9 C8 3.8003 -3.7916 3.2180 C.ar 1 <0> -0.1171 10 C9 3.5245 -5.0968 3.5847 C.ar 1 <0> -0.1054 11 C10 2.7500 -5.9083 2.7749 C.ar 1 <0> -0.1108 12 C11 2.2469 -5.4071 1.5850 C.ar 1 <0> -0.0674 13 C12 1.4239 -6.2813 0.6904 C.3 1 <0> -0.0793 14 C13 2.1490 -6.7026 -0.5594 C.3 1 <0> -0.0756 15 C14 2.4234 -5.5940 -1.5412 C.ar 1 <0> -0.0964 16 C15 2.3093 -4.2367 -1.3419 C.ar 1 <0> 0.1424 17 N2 2.5453 -3.3848 -2.3476 N.ar 1 <0> -0.4788 18 C16 2.9126 -3.7815 -3.5430 C.ar 1 <0> 0.1062 19 C17 3.0726 -5.1296 -3.8065 C.ar 1 <0> -0.1567 20 C18 2.8324 -6.0362 -2.8063 C.ar 1 <0> -0.0839 21 C19 0.3573 -2.1598 -1.2874 C.3 1 <0> -0.0933 22 C20 -1.1353 -2.0252 -0.9650 C.3 1 <0> -0.0060 23 H1 -3.2564 -1.8095 0.5782 H 1 <0> 0.1206 24 H2 -2.8718 -0.2021 1.2389 H 1 <0> 0.1238 25 H3 -3.1558 -0.4021 -0.5068 H 1 <0> 0.1236 26 H4 -0.9883 -1.1202 2.2583 H 1 <0> 0.1328 27 H5 -1.1756 -2.7333 1.5296 H 1 <0> 0.1275 28 H6 1.2135 -0.8561 1.2077 H 1 <0> 0.1018 29 H7 1.1825 -2.3980 2.1027 H 1 <0> 0.1220 30 H8 3.5066 -2.2683 1.7388 H 1 <0> 0.1276 31 H9 4.4086 -3.1681 3.8564 H 1 <0> 0.1299 32 H10 3.9179 -5.4862 4.5121 H 1 <0> 0.1285 33 H11 2.5392 -6.9261 3.0681 H 1 <0> 0.1304 34 H12 1.1335 -7.1741 1.2443 H 1 <0> 0.0846 35 H13 0.5215 -5.7402 0.4059 H 1 <0> 0.0697 36 H14 3.1005 -7.1490 -0.2706 H 1 <0> 0.0854 37 H15 1.5543 -7.4661 -1.0608 H 1 <0> 0.0893 38 H16 3.0899 -3.0547 -4.3220 H 1 <0> 0.1648 39 H17 3.3878 -5.4627 -4.7843 H 1 <0> 0.1421 40 H18 2.9501 -7.0925 -2.9982 H 1 <0> 0.1387 41 H19 0.7507 -1.1980 -1.6164 H 1 <0> 0.1015 42 H20 0.4985 -2.9034 -2.0718 H 1 <0> 0.1181 43 H21 -1.5450 -3.0062 -0.7244 H 1 <0> 0.1253 44 H22 -1.6581 -1.6150 -1.8290 H 1 <0> 0.1316 45 H23 -0.8341 -0.2561 0.0012 H 1 <0> 0.4246 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 22 1 6 2 3 1 7 2 45 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 2 15 5 21 1 16 6 16 1 17 6 7 1 18 7 12 ar 19 7 8 ar 20 8 9 ar 21 8 30 1 22 9 10 ar 23 9 31 1 24 10 11 ar 25 10 32 1 26 11 12 ar 27 11 33 1 28 12 13 1 29 13 14 1 30 13 34 1 31 13 35 1 32 14 15 1 33 14 36 1 34 14 37 1 35 15 20 ar 36 15 16 ar 37 16 17 ar 38 17 18 ar 39 18 19 ar 40 18 38 1 41 19 20 ar 42 19 39 1 43 20 40 1 44 21 22 1 45 21 41 1 46 21 42 1 47 22 43 1 48 22 44 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 ZINC05279694 21 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1087 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1144 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.0931 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0937 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1005 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1161 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.0354 8 H1 4.4986 -0.0934 0.3999 H 1 <0> 0.1496 9 C8 4.0758 -1.1147 -1.4514 C.2 1 <0> 0.5057 10 O1 4.2746 -0.3820 -2.4002 O.2 1 <0> -0.4483 11 N1 4.1324 -2.4467 -1.4343 N.2 1 <0> -0.6452 12 C9 3.8621 -2.9253 -0.2405 C.2 1 <0> 0.6082 13 O2 3.5997 -1.9590 0.6591 O.3 1 <0> -0.3114 14 N2 3.8503 -4.2527 0.0548 N.pl3 1 <0> -0.7683 15 H2 -0.9591 1.9053 0.0259 H 1 <0> 0.1280 16 H3 1.1563 3.1654 0.0076 H 1 <0> 0.1307 17 H4 3.3051 1.9634 -0.0196 H 1 <0> 0.1299 18 H5 1.2231 -1.7588 -0.0176 H 1 <0> 0.1177 19 H6 -0.9258 -0.5567 0.0082 H 1 <0> 0.1278 20 H7 4.0492 -4.9048 -0.6352 H 1 <0> 0.4407 21 H8 3.6429 -4.5473 0.9554 H 1 <0> 0.4260 @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 13 1 15 7 9 1 16 9 10 2 17 9 11 1 18 11 12 2 19 12 13 1 20 12 14 1 21 14 20 1 22 14 21 1 @MOLECULE ZINC00968360 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.3904 -1.0686 1.3596 C.3 1 <0> -0.0414 2 N1 2.2270 -1.8016 0.8426 N.4 1 <0> -0.3966 3 C2 1.0087 -0.9500 0.8889 C.3 1 <0> 0.0345 4 H1 1.1973 0.0598 0.5245 H 1 <0> 0.1466 5 C3 0.5905 -0.9658 2.3773 C.3 1 <0> -0.1338 6 C4 1.1707 -2.2813 2.9369 C.3 1 <0> -0.1396 7 C5 1.8867 -2.9409 1.7358 C.3 1 <0> 0.0374 8 H2 2.7689 -3.5040 2.0404 H 1 <0> 0.1457 9 C6 0.8579 -3.8095 0.9944 C.3 1 <0> -0.1626 10 C7 -0.4211 -2.9937 0.7855 C.3 1 <0> 0.0760 11 C8 -0.0791 -1.6663 0.0728 C.3 1 <0> -0.1379 12 O1 -1.0224 -2.7199 2.0525 O.3 1 <0> -0.3507 13 C9 -2.0131 -3.6726 2.4437 C.3 1 <0> 0.1708 14 C10 -2.1179 -3.6999 3.9468 C.ar 1 <0> -0.0904 15 C11 -2.0585 -2.5205 4.6654 C.ar 1 <0> -0.0943 16 C12 -2.1546 -2.5456 6.0442 C.ar 1 <0> -0.1204 17 C13 -2.3105 -3.7501 6.7043 C.ar 1 <0> -0.1092 18 C14 -2.3708 -4.9294 5.9857 C.ar 1 <0> -0.1151 19 C15 -2.2790 -4.9039 4.6066 C.ar 1 <0> -0.1074 20 C16 -3.3444 -3.2836 1.8544 C.ar 1 <0> -0.1188 21 C17 -3.6951 -1.9499 1.7593 C.ar 1 <0> -0.0957 22 C18 -4.9163 -1.5931 1.2187 C.ar 1 <0> -0.1207 23 C19 -5.7867 -2.5701 0.7728 C.ar 1 <0> -0.1099 24 C20 -5.4356 -3.9038 0.8670 C.ar 1 <0> -0.1159 25 C21 -4.2126 -4.2604 1.4036 C.ar 1 <0> -0.1088 26 H3 4.2470 -1.7403 1.4169 H 1 <0> 0.1198 27 H4 3.6232 -0.2391 0.6920 H 1 <0> 0.1202 28 H5 3.1643 -0.6826 2.3536 H 1 <0> 0.1206 29 H6 1.0175 -0.1101 2.9003 H 1 <0> 0.0864 30 H7 -0.4958 -0.9622 2.4661 H 1 <0> 0.1317 31 H8 1.8830 -2.0725 3.7351 H 1 <0> 0.0829 32 H9 0.3696 -2.9246 3.3009 H 1 <0> 0.1348 33 H10 1.2621 -4.1087 0.0273 H 1 <0> 0.0958 34 H11 0.6329 -4.6956 1.5879 H 1 <0> 0.1134 35 H12 -1.1176 -3.5627 0.1698 H 1 <0> 0.0934 36 H13 -0.9701 -1.0404 0.0234 H 1 <0> 0.1187 37 H14 0.2889 -1.8607 -0.9346 H 1 <0> 0.0996 38 H15 -1.7300 -4.6608 2.0812 H 1 <0> 0.0802 39 H16 -1.9366 -1.5795 4.1496 H 1 <0> 0.1222 40 H17 -2.1075 -1.6242 6.6056 H 1 <0> 0.1245 41 H18 -2.3849 -3.7697 7.7816 H 1 <0> 0.1256 42 H19 -2.4923 -5.8705 6.5015 H 1 <0> 0.1269 43 H20 -2.3299 -5.8249 4.0449 H 1 <0> 0.1218 44 H21 -3.0151 -1.1866 2.1077 H 1 <0> 0.1218 45 H22 -5.1906 -0.5511 1.1451 H 1 <0> 0.1241 46 H23 -6.7411 -2.2914 0.3510 H 1 <0> 0.1253 47 H24 -6.1158 -4.6671 0.5189 H 1 <0> 0.1260 48 H25 -3.9368 -5.3022 1.4738 H 1 <0> 0.1208 49 H26 2.4007 -2.1262 -0.0968 H 1 <0> 0.4215 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 7 1 6 2 3 1 7 2 49 1 8 3 4 1 9 3 11 1 10 3 5 1 11 5 6 1 12 5 29 1 13 5 30 1 14 6 7 1 15 6 31 1 16 6 32 1 17 7 8 1 18 7 9 1 19 9 10 1 20 9 33 1 21 9 34 1 22 10 11 1 23 10 12 1 24 10 35 1 25 11 36 1 26 11 37 1 27 12 13 1 28 13 14 1 29 13 20 1 30 13 38 1 31 14 19 ar 32 14 15 ar 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 ar 40 18 42 1 41 19 43 1 42 20 25 ar 43 20 21 ar 44 21 22 ar 45 21 44 1 46 22 23 ar 47 22 45 1 48 23 24 ar 49 23 46 1 50 24 25 ar 51 24 47 1 52 25 48 1 @MOLECULE ZINC06224492 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2256 1.5735 0.6118 C.3 1 <0> -0.1604 2 C2 -0.1222 0.0756 0.3173 C.3 1 <0> -0.1462 3 C3 -1.5188 -0.5362 0.2978 C.3 1 <0> 0.1371 4 C4 -2.1987 -0.3204 1.6774 C.3 1 <0> -0.1574 5 C5 -2.2834 -1.7190 2.3465 C.3 1 <0> -0.1168 6 C6 -1.2202 -2.5256 1.5764 C.3 1 <0> -0.0716 7 H1 -0.2250 -2.1774 1.8973 H 1 <0> 0.0737 8 C7 -1.4838 -2.0632 0.1291 C.3 1 <0> -0.0351 9 C8 -0.4798 -2.6222 -0.8446 C.3 1 <0> -0.1051 10 C9 0.1126 -3.9424 -0.3170 C.3 1 <0> -0.1104 11 C10 -0.9650 -4.7166 0.4192 C.3 1 <0> -0.0795 12 H2 -1.8607 -4.7691 -0.2010 H 1 <0> 0.0797 13 C11 -1.2905 -4.0111 1.7420 C.3 1 <0> -0.0726 14 H3 -0.5025 -4.3002 2.4654 H 1 <0> 0.0661 15 C12 -2.6014 -4.5721 2.2770 C.3 1 <0> -0.1099 16 C13 -2.3383 -6.0387 2.6623 C.3 1 <0> -0.0993 17 C14 -1.7374 -6.7740 1.4773 C.2 1 <0> -0.0241 18 C15 -2.2983 -7.9287 1.1233 C.2 1 <0> -0.2452 19 C16 -1.7602 -8.7126 0.0091 C.2 1 <0> 0.3882 20 O1 -2.4043 -9.5916 -0.5244 O.2 1 <0> -0.4585 21 C17 -0.3427 -8.3926 -0.4249 C.3 1 <0> -0.1679 22 C18 -0.2191 -6.8772 -0.5457 C.3 1 <0> -0.1096 23 C19 -0.5694 -6.1628 0.7453 C.3 1 <0> -0.0573 24 H4 0.2969 -6.1539 1.3991 H 1 <0> 0.0926 25 C20 -2.8982 -2.4708 -0.3253 C.3 1 <0> -0.1372 26 O2 -2.3117 0.0490 -0.7348 O.3 1 <0> -0.5521 27 H5 0.7727 2.0108 0.6257 H 1 <0> 0.0587 28 H6 -0.8226 2.0555 -0.1623 H 1 <0> 0.0548 29 H7 -0.7005 1.7212 1.5817 H 1 <0> 0.0591 30 H8 0.3528 -0.0721 -0.6526 H 1 <0> 0.0715 31 H9 0.4749 -0.4065 1.0914 H 1 <0> 0.0724 32 H10 -1.5961 0.3504 2.2862 H 1 <0> 0.0718 33 H11 -3.1981 0.0878 1.5373 H 1 <0> 0.0711 34 H12 -2.0051 -1.6474 3.4016 H 1 <0> 0.0624 35 H13 -3.2712 -2.1500 2.2476 H 1 <0> 0.0757 36 H14 -0.9897 -2.8313 -1.7998 H 1 <0> 0.0616 37 H15 0.3301 -1.9288 -1.0589 H 1 <0> 0.0676 38 H16 0.4873 -4.5320 -1.1582 H 1 <0> 0.0673 39 H17 0.9433 -3.7262 0.3588 H 1 <0> 0.0633 40 H18 -2.9127 -4.0170 3.1591 H 1 <0> 0.0743 41 H19 -3.3722 -4.5321 1.5128 H 1 <0> 0.0700 42 H20 -1.6438 -6.0713 3.4996 H 1 <0> 0.0836 43 H21 -3.2782 -6.5095 2.9444 H 1 <0> 0.0772 44 H22 -3.1630 -8.2907 1.6639 H 1 <0> 0.1317 45 H23 0.3633 -8.7667 0.3177 H 1 <0> 0.0996 46 H24 -0.1400 -8.8594 -1.3901 H 1 <0> 0.0924 47 H25 0.8080 -6.6276 -0.8198 H 1 <0> 0.0811 48 H26 -0.8856 -6.5270 -1.3349 H 1 <0> 0.0697 49 H27 -3.0893 -2.0707 -1.3210 H 1 <0> 0.0621 50 H28 -2.9726 -3.5580 -0.3501 H 1 <0> 0.0537 51 H29 -3.6333 -2.0721 0.3738 H 1 <0> 0.0552 52 H30 -2.4231 1.0059 -0.6507 H 1 <0> 0.3709 @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 1 9 3 4 1 10 3 26 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 13 1 19 6 8 1 20 8 9 1 21 8 25 1 22 9 10 1 23 9 36 1 24 9 37 1 25 10 11 1 26 10 38 1 27 10 39 1 28 11 12 1 29 11 23 1 30 11 13 1 31 13 14 1 32 13 15 1 33 15 16 1 34 15 40 1 35 15 41 1 36 16 17 1 37 16 42 1 38 16 43 1 39 17 23 1 40 17 18 2 41 18 19 1 42 18 44 1 43 19 20 2 44 19 21 1 45 21 22 1 46 21 45 1 47 21 46 1 48 22 23 1 49 22 47 1 50 22 48 1 51 23 24 1 52 25 49 1 53 25 50 1 54 25 51 1 55 26 52 1 @MOLECULE ZINC00537804 57 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0885 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.0741 3 C3 -1.0772 -0.8073 0.0026 C.2 1 <0> -0.2481 4 C4 -0.6253 -2.1486 -0.0076 C.2 1 <0> 0.0747 5 N1 0.6855 -2.1296 -0.0140 N.2 1 <0> -0.2903 6 O1 1.0995 -0.7754 -0.0131 O.3 1 <0> -0.0621 7 C5 -1.4820 -3.3596 -0.0101 C.2 1 <0> 0.5900 8 O2 -2.6918 -3.2479 -0.0031 O.2 1 <0> -0.5055 9 N2 -0.9183 -4.5838 -0.0203 N.am 1 <0> -0.7105 10 C6 -1.7644 -5.7798 -0.0228 C.3 1 <0> 0.1211 11 C7 -0.8813 -7.0291 -0.0347 C.3 1 <0> -0.0921 12 C8 -1.7516 -8.2594 -0.0373 C.ar 1 <0> -0.0531 13 C9 -2.1491 -8.8274 1.1587 C.ar 1 <0> -0.1385 14 C10 -2.9474 -9.9559 1.1563 C.ar 1 <0> -0.0188 15 C11 -3.3486 -10.5162 -0.0420 C.ar 1 <0> -0.6207 16 C12 -2.9519 -9.9477 -1.2380 C.ar 1 <0> -0.0187 17 C13 -2.1571 -8.8167 -1.2356 C.ar 1 <0> -0.1384 18 S1 -4.3653 -11.9553 -0.0450 S.o2 1 <0> 2.6635 19 O3 -4.1522 -12.6005 -1.2930 O.2 1 <0> -1.0121 20 O4 -4.1471 -12.6092 1.1976 O.2 1 <0> -1.0122 21 N3 -5.9398 -11.4425 -0.0399 N.2 1 <0> -1.0623 22 C14 -6.9073 -12.3124 -0.0410 C.2 1 <0> 0.7032 23 O5 -6.6273 -13.6340 -0.0463 O.3 1 <0> -0.7509 24 N4 -8.2131 -11.8871 -0.0369 N.pl3 1 <0> -0.5684 25 N5 -8.4962 -10.5507 -0.0316 N.3 1 <0> -0.2902 26 C15 -9.0887 -10.1405 1.2569 C.3 1 <0> 0.0553 27 C16 -8.7124 -8.7017 1.5072 C.3 1 <0> -0.1158 28 C17 -9.8128 -7.7371 1.0329 C.3 1 <0> -0.1159 29 C18 -10.4199 -8.1733 -0.3155 C.3 1 <0> -0.1196 30 C19 -9.3777 -8.6593 -1.2904 C.3 1 <0> -0.1124 31 C20 -9.2406 -10.1919 -1.1589 C.3 1 <0> 0.0636 32 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0869 33 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0991 34 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0991 35 H4 -2.1080 -0.4851 0.0096 H 1 <0> 0.1700 36 H5 0.0476 -4.6729 -0.0259 H 1 <0> 0.4084 37 H6 -2.3889 -5.7848 0.8705 H 1 <0> 0.0805 38 H7 -2.3984 -5.7745 -0.9094 H 1 <0> 0.0806 39 H8 -0.2567 -7.0241 -0.9280 H 1 <0> 0.0826 40 H9 -0.2473 -7.0344 0.8519 H 1 <0> 0.0827 41 H10 -1.8356 -8.3896 2.0949 H 1 <0> 0.1255 42 H11 -3.2573 -10.4000 2.0907 H 1 <0> 0.1374 43 H12 -3.2651 -10.3857 -2.1742 H 1 <0> 0.1375 44 H13 -1.8502 -8.3704 -2.1699 H 1 <0> 0.1255 45 H14 -8.9344 -12.5356 -0.0377 H 1 <0> 0.3751 46 H15 -10.1737 -10.2346 1.2099 H 1 <0> 0.0327 47 H16 -8.6984 -10.7680 2.0581 H 1 <0> 0.0766 48 H17 -8.5490 -8.5573 2.5752 H 1 <0> 0.0600 49 H18 -7.7887 -8.4776 0.9738 H 1 <0> 0.0861 50 H19 -10.6027 -7.7039 1.7832 H 1 <0> 0.0524 51 H20 -9.3871 -6.7396 0.9240 H 1 <0> 0.0577 52 H21 -11.1360 -8.9753 -0.1365 H 1 <0> 0.0543 53 H22 -10.9459 -7.3260 -0.7555 H 1 <0> 0.0546 54 H23 -9.6823 -8.4063 -2.3059 H 1 <0> 0.0654 55 H24 -8.4211 -8.1871 -1.0669 H 1 <0> 0.0814 56 H25 -8.7475 -10.5822 -2.0492 H 1 <0> 0.0757 57 H26 -10.2348 -10.6324 -1.0831 H 1 <0> 0.0122 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 35 1 9 4 5 2 10 4 7 1 11 5 6 1 12 7 8 2 13 7 9 am 14 9 10 1 15 9 36 1 16 10 11 1 17 10 37 1 18 10 38 1 19 11 12 1 20 11 39 1 21 11 40 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 41 1 26 14 15 ar 27 14 42 1 28 15 16 ar 29 15 18 1 30 16 17 ar 31 16 43 1 32 17 44 1 33 18 19 2 34 18 20 2 35 18 21 1 36 21 22 2 37 22 23 1 38 22 24 1 39 24 25 1 40 24 45 1 41 25 31 1 42 25 26 1 43 26 27 1 44 26 46 1 45 26 47 1 46 27 28 1 47 27 48 1 48 27 49 1 49 28 29 1 50 28 50 1 51 28 51 1 52 29 30 1 53 29 52 1 54 29 53 1 55 30 31 1 56 30 54 1 57 30 55 1 58 31 56 1 59 31 57 1 @MOLECULE ZINC06224497 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1603 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1460 3 C3 -1.4281 -0.5317 0.0128 C.3 1 <0> 0.1476 4 C4 -2.1958 0.0411 1.2257 C.3 1 <0> -0.1492 5 C5 -2.9707 -1.1490 1.8336 C.3 1 <0> -0.1221 6 C6 -2.0606 -2.3691 1.5292 C.3 1 <0> -0.0713 7 H1 -2.6314 -3.3074 1.5273 H 1 <0> 0.0827 8 C7 -1.5200 -2.0490 0.1272 C.3 1 <0> -0.0394 9 C8 -0.2969 -2.8434 -0.2422 C.3 1 <0> -0.0996 10 C9 0.7638 -2.9117 0.8447 C.3 1 <0> -0.1190 11 C10 0.1493 -3.3743 2.1694 C.3 1 <0> -0.0693 12 H2 -0.2665 -4.3750 2.0560 H 1 <0> 0.0765 13 C11 -0.9534 -2.4035 2.5826 C.3 1 <0> -0.0740 14 H3 -0.5349 -1.4100 2.7191 H 1 <0> 0.0766 15 C12 -1.5685 -2.8854 3.9053 C.3 1 <0> -0.1173 16 C13 -0.5152 -2.7863 5.0105 C.3 1 <0> -0.0976 17 C14 0.6971 -3.5993 4.5923 C.2 1 <0> -0.0216 18 C15 1.1890 -4.4726 5.4711 C.2 1 <0> -0.2450 19 C16 2.3757 -5.2691 5.1445 C.2 1 <0> 0.3875 20 O1 2.6800 -6.2531 5.7877 O.2 1 <0> -0.4597 21 C17 3.2249 -4.7901 3.9848 C.3 1 <0> -0.1685 22 C18 2.2896 -4.4474 2.8277 C.3 1 <0> -0.1098 23 C19 1.2656 -3.3951 3.2239 C.3 1 <0> -0.0604 24 H4 1.7604 -2.4244 3.2054 H 1 <0> 0.0898 25 C20 -2.6259 -2.4921 -0.8698 C.3 1 <0> -0.1330 26 O2 -2.0912 -0.1058 -1.1921 O.3 1 <0> -0.5593 27 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0583 28 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0543 29 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0578 30 H8 0.5123 -0.3556 -0.8948 H 1 <0> 0.0708 31 H9 0.5293 -0.3651 0.8851 H 1 <0> 0.0761 32 H10 -1.4942 0.4454 1.9535 H 1 <0> 0.0713 33 H11 -2.8890 0.8135 0.8964 H 1 <0> 0.0693 34 H12 -3.0932 -1.0102 2.9085 H 1 <0> 0.0691 35 H13 -3.9451 -1.2549 1.3577 H 1 <0> 0.0677 36 H14 -0.6153 -3.8726 -0.4738 H 1 <0> 0.0625 37 H15 0.1442 -2.4412 -1.1581 H 1 <0> 0.0654 38 H16 1.5258 -3.6465 0.5407 H 1 <0> 0.0632 39 H17 1.2672 -1.9608 0.9833 H 1 <0> 0.0688 40 H18 -2.4234 -2.2626 4.1612 H 1 <0> 0.0729 41 H19 -1.8879 -3.9218 3.7984 H 1 <0> 0.0668 42 H20 -0.2284 -1.7452 5.1522 H 1 <0> 0.0836 43 H21 -0.9215 -3.1867 5.9390 H 1 <0> 0.0775 44 H22 0.7104 -4.5911 6.4335 H 1 <0> 0.1322 45 H23 3.7871 -3.9029 4.2807 H 1 <0> 0.0994 46 H24 3.9164 -5.5768 3.6818 H 1 <0> 0.0928 47 H25 2.8808 -4.0691 1.9933 H 1 <0> 0.0820 48 H26 1.7658 -5.3493 2.5126 H 1 <0> 0.0696 49 H27 -2.3346 -2.2140 -1.8827 H 1 <0> 0.0621 50 H28 -2.7548 -3.5730 -0.8127 H 1 <0> 0.0444 51 H29 -3.5643 -2.0003 -0.6137 H 1 <0> 0.0553 52 H30 -2.1270 0.8541 -1.3031 H 1 <0> 0.3684 @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 1 9 3 4 1 10 3 26 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 13 1 19 6 8 1 20 8 9 1 21 8 25 1 22 9 10 1 23 9 36 1 24 9 37 1 25 10 11 1 26 10 38 1 27 10 39 1 28 11 12 1 29 11 23 1 30 11 13 1 31 13 14 1 32 13 15 1 33 15 16 1 34 15 40 1 35 15 41 1 36 16 17 1 37 16 42 1 38 16 43 1 39 17 23 1 40 17 18 2 41 18 19 1 42 18 44 1 43 19 20 2 44 19 21 1 45 21 22 1 46 21 45 1 47 21 46 1 48 22 23 1 49 22 47 1 50 22 48 1 51 23 24 1 52 25 49 1 53 25 50 1 54 25 51 1 55 26 52 1 @MOLECULE ZINC02034892 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1743 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0598 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1070 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.0057 5 N1 0.8668 -1.9730 1.1737 N.4 1 <0> -0.5108 6 C4 1.5773 -2.4597 2.3638 C.3 1 <0> 0.0251 7 C5 3.0126 -1.9301 2.3529 C.3 1 <0> -0.1423 8 C6 3.7526 -2.4369 3.5924 C.3 1 <0> -0.1177 9 C7 3.7734 -3.9667 3.5840 C.3 1 <0> -0.1324 10 C8 2.3380 -4.4963 3.5949 C.3 1 <0> -0.1173 11 C9 1.5980 -3.9895 2.3554 C.3 1 <0> -0.1415 12 O1 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.3575 13 C10 -1.9238 -0.7039 -1.1837 C.2 1 <0> 0.5150 14 O2 -1.3128 -0.4695 -2.2071 O.2 1 <0> -0.4861 15 C11 -3.3085 -1.2141 -1.2505 C.ar 1 <0> -0.1422 16 C12 -4.0156 -1.4793 -0.0761 C.ar 1 <0> -0.0647 17 C13 -5.3084 -1.9556 -0.1458 C.ar 1 <0> -0.1314 18 C14 -5.9044 -2.1707 -1.3758 C.ar 1 <0> -0.0705 19 C15 -5.2093 -1.9105 -2.5436 C.ar 1 <0> -0.1261 20 C16 -3.9181 -1.4280 -2.4884 C.ar 1 <0> -0.0494 21 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0883 22 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0837 23 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0807 24 H5 1.7350 -0.0630 1.2804 H 1 <0> 0.1539 25 H6 0.1838 -0.2350 2.1361 H 1 <0> 0.1461 26 H7 -0.0524 -2.3877 1.1377 H 1 <0> 0.4312 27 H8 1.0671 -2.1081 3.2606 H 1 <0> 0.1414 28 H9 3.5228 -2.2816 1.4561 H 1 <0> 0.0880 29 H10 2.9979 -0.8402 2.3589 H 1 <0> 0.0871 30 H11 4.7752 -2.0596 3.5847 H 1 <0> 0.0855 31 H12 3.2424 -2.0854 4.4892 H 1 <0> 0.0752 32 H13 4.2836 -4.3183 2.6872 H 1 <0> 0.0706 33 H14 4.3006 -4.3278 4.4671 H 1 <0> 0.0802 34 H15 2.3528 -5.5862 3.5889 H 1 <0> 0.0857 35 H16 1.8278 -4.1448 4.4917 H 1 <0> 0.0752 36 H17 0.5754 -4.3668 2.3631 H 1 <0> 0.0880 37 H18 2.1082 -4.3410 1.4586 H 1 <0> 0.0873 38 H19 -3.5514 -1.3122 0.8846 H 1 <0> 0.1351 39 H20 -5.8563 -2.1614 0.7618 H 1 <0> 0.1367 40 H21 -6.9168 -2.5437 -1.4247 H 1 <0> 0.1369 41 H22 -5.6802 -2.0813 -3.5004 H 1 <0> 0.1400 42 H23 -3.3783 -1.2207 -3.4006 H 1 <0> 0.1403 43 H24 1.3836 -2.2284 0.3456 H 1 <0> 0.4257 @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 12 1 8 4 5 1 9 4 24 1 10 4 25 1 11 5 6 1 12 5 26 1 13 5 43 1 14 6 11 1 15 6 7 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 36 1 30 11 37 1 31 12 13 1 32 13 14 2 33 13 15 1 34 15 20 ar 35 15 16 ar 36 16 17 ar 37 16 38 1 38 17 18 ar 39 17 39 1 40 18 19 ar 41 18 40 1 42 19 20 ar 43 19 41 1 44 20 42 1 @MOLECULE ZINC04475353 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0445 1.3608 -0.6508 C.3 1 <0> -0.0870 2 C2 -0.0027 -0.0408 -0.0987 C.2 1 <0> -0.1346 3 C3 -1.0744 -0.7892 0.2213 C.2 1 <0> -0.0052 4 C4 -0.6380 -2.0942 0.7261 C.ar 1 <0> -0.0054 5 C5 -1.3380 -3.2138 1.1845 C.ar 1 <0> -0.1270 6 C6 -0.6459 -4.3303 1.6095 C.ar 1 <0> 0.1042 7 C7 0.7422 -4.3522 1.5866 C.ar 1 <0> -0.1652 8 C8 1.4511 -3.2562 1.1379 C.ar 1 <0> -0.0698 9 C9 0.7722 -2.1229 0.7050 C.ar 1 <0> -0.0999 10 C10 1.2139 -0.8168 0.1726 C.2 1 <0> -0.0021 11 C11 2.5017 -0.4100 -0.0251 C.2 1 <0> -0.1012 12 C12 3.6000 -1.3789 0.0695 C.ar 1 <0> -0.0116 13 C13 3.4841 -2.6362 -0.5364 C.ar 1 <0> -0.1131 14 C14 4.5207 -3.5398 -0.4429 C.ar 1 <0> -0.0582 15 C15 5.6737 -3.2078 0.2477 C.ar 1 <0> -0.4651 16 C16 5.7967 -1.9671 0.8497 C.ar 1 <0> -0.0460 17 C17 4.7723 -1.0492 0.7613 C.ar 1 <0> -0.1254 18 S1 6.9921 -4.3712 0.3618 S.o 1 <0> 1.3270 19 O1 6.3553 -5.6301 0.1921 O.2 1 <0> -0.8550 20 C18 8.0201 -4.0131 -1.0893 C.3 1 <0> -0.4987 21 F1 -1.3254 -5.4109 2.0520 F 1 <0> -0.1415 22 C19 -2.5094 -0.3509 0.0814 C.3 1 <0> -0.1497 23 C20 -3.0558 -0.8335 -1.2375 C.2 1 <0> 0.4994 24 O2 -2.3458 -1.4741 -1.9938 O.co2 1 <0> -0.6843 25 O3 -4.2080 -0.5834 -1.5483 O.co2 1 <0> -0.6995 26 H1 0.9723 1.7154 -0.8195 H 1 <0> 0.0585 27 H2 -0.5915 1.3638 -1.5936 H 1 <0> 0.0730 28 H3 -0.5446 2.0171 0.0615 H 1 <0> 0.0659 29 H4 -2.4177 -3.2054 1.2064 H 1 <0> 0.1366 30 H5 1.2706 -5.2322 1.9224 H 1 <0> 0.1342 31 H6 2.5308 -3.2791 1.1228 H 1 <0> 0.1381 32 H7 2.7125 0.6248 -0.2511 H 1 <0> 0.1391 33 H8 2.5851 -2.8971 -1.0749 H 1 <0> 0.1317 34 H9 4.4331 -4.5099 -0.9095 H 1 <0> 0.1272 35 H10 6.6995 -1.7164 1.3868 H 1 <0> 0.1368 36 H11 4.8716 -0.0802 1.2276 H 1 <0> 0.1318 37 H12 8.3751 -2.9838 -1.0380 H 1 <0> 0.1101 38 H13 8.8733 -4.6913 -1.1064 H 1 <0> 0.1042 39 H14 7.4296 -4.1491 -1.9953 H 1 <0> 0.0806 40 H15 -3.0992 -0.7727 0.8953 H 1 <0> 0.0713 41 H16 -2.5624 0.7372 0.1203 H 1 <0> 0.0758 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 10 1 6 2 3 2 7 3 4 1 8 3 22 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 29 1 13 6 7 ar 14 6 21 1 15 7 8 ar 16 7 30 1 17 8 9 ar 18 8 31 1 19 9 10 1 20 10 11 2 21 11 12 1 22 11 32 1 23 12 17 ar 24 12 13 ar 25 13 14 ar 26 13 33 1 27 14 15 ar 28 14 34 1 29 15 16 ar 30 15 18 1 31 16 17 ar 32 16 35 1 33 17 36 1 34 18 19 2 35 18 20 1 36 20 37 1 37 20 38 1 38 20 39 1 39 22 23 1 40 22 40 1 41 22 41 1 42 23 24 2 43 23 25 1 @MOLECULE ZINC01596709 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1290 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0218 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1397 4 C3 -1.4075 -0.5249 -0.1112 C.2 1 <0> 0.4967 5 O1 -2.0253 -0.3903 -1.1536 O.co2 1 <0> -0.6361 6 O2 -1.9301 -1.0810 0.8397 O.co2 1 <0> -0.6758 7 N1 0.6059 -0.4925 1.2489 N.4 1 <0> -0.6107 8 S1 1.6831 2.1537 -0.0024 S.3 1 <0> -0.2303 9 C4 1.4857 3.9568 0.0091 C.3 1 <0> -0.1376 10 C5 2.8434 4.6109 -0.0003 C.2 1 <0> 0.5099 11 O3 3.8508 3.9242 -0.0136 O.co2 1 <0> -0.6721 12 O4 2.9344 5.8267 0.0053 O.co2 1 <0> -0.6813 13 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.1162 14 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0878 15 H4 0.0633 -0.1678 2.0352 H 1 <0> 0.4293 16 H5 0.6196 -1.5013 1.2434 H 1 <0> 0.4280 17 H6 0.9269 4.2668 -0.8739 H 1 <0> 0.0840 18 H7 0.9439 4.2573 0.9059 H 1 <0> 0.0802 19 H8 1.5497 -0.1437 1.3247 H 1 <0> 0.4230 @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 19 1 13 8 9 1 14 9 10 1 15 9 17 1 16 9 18 1 17 10 11 2 18 10 12 1 @MOLECULE ZINC18324776 66 69 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1515 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1161 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.0382 4 C4 0.7386 -2.0043 -1.2651 C.2 1 <0> 0.2940 5 N1 1.6787 -2.7529 -0.7375 N.2 1 <0> -0.4766 6 C5 1.3866 -4.0413 -0.9211 C.2 1 <0> 0.1350 7 C6 0.1960 -4.0985 -1.6021 C.2 1 <0> -0.1676 8 N2 -0.2036 -2.7889 -1.8075 N.pl3 1 <0> -0.2813 9 N3 -1.4027 -2.5429 -2.4823 N.2 1 <0> -0.2666 10 C7 -2.1451 -3.5211 -2.9147 C.2 1 <0> 0.4182 11 N4 -1.8014 -4.8460 -2.7370 N.am 1 <0> -0.6707 12 H1 -2.3837 -5.5441 -3.0753 H 1 <0> 0.4225 13 C8 -0.6544 -5.1776 -2.1025 C.2 1 <0> 0.6004 14 O1 -0.3442 -6.3438 -1.9407 O.2 1 <0> -0.4846 15 C9 -3.4025 -3.2011 -3.6216 C.ar 1 <0> -0.1222 16 C10 -4.2233 -4.2270 -4.0923 C.ar 1 <0> 0.0523 17 C11 -5.3956 -3.9221 -4.7514 C.ar 1 <0> -0.7181 18 C12 -5.7625 -2.6016 -4.9484 C.ar 1 <0> 0.0502 19 C13 -4.9584 -1.5773 -4.4871 C.ar 1 <0> -0.2291 20 C14 -3.7798 -1.8669 -3.8177 C.ar 1 <0> 0.2417 21 O2 -2.9915 -0.8612 -3.3589 O.3 1 <0> -0.2691 22 C15 -3.4407 0.4746 -3.5956 C.3 1 <0> 0.0430 23 C16 -2.4300 1.4636 -3.0113 C.3 1 <0> -0.1534 24 S1 -6.4307 -5.2183 -5.3457 S.o2 1 <0> 2.6925 25 O3 -7.1994 -4.6697 -6.4075 O.2 1 <0> -0.9459 26 O4 -5.5978 -6.3568 -5.5173 O.2 1 <0> -0.9478 27 N5 -7.4957 -5.5895 -4.1331 N.pl3 1 <0> -0.9969 28 C17 -7.1670 -6.6094 -3.1256 C.3 1 <0> 0.1241 29 C18 -7.3951 -6.0101 -1.7339 C.3 1 <0> 0.0390 30 N6 -8.7605 -5.4743 -1.6528 N.3 1 <0> -0.5346 31 C19 -8.9594 -4.3757 -2.6075 C.3 1 <0> 0.0359 32 C20 -8.7928 -4.9036 -4.0315 C.3 1 <0> 0.1244 33 C21 -9.0775 -5.0460 -0.2838 C.3 1 <0> 0.0507 34 C22 -10.5711 -4.7305 -0.1811 C.3 1 <0> -0.1507 35 C23 2.2115 -5.2172 -0.4653 C.3 1 <0> -0.0791 36 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0592 37 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0568 38 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0582 39 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0698 40 H6 -1.0205 -0.3814 0.0098 H 1 <0> 0.0616 41 H7 0.1910 -0.1364 -2.1398 H 1 <0> 0.0903 42 H8 1.7408 -0.1202 -1.2645 H 1 <0> 0.1010 43 H9 -3.9405 -5.2583 -3.9410 H 1 <0> 0.1476 44 H10 -6.6820 -2.3711 -5.4658 H 1 <0> 0.1528 45 H11 -5.2508 -0.5496 -4.6443 H 1 <0> 0.1519 46 H12 -3.5339 0.6418 -4.6687 H 1 <0> 0.0707 47 H13 -4.4100 0.6217 -3.1194 H 1 <0> 0.0698 48 H14 -2.3368 1.2964 -1.9383 H 1 <0> 0.0715 49 H15 -1.4607 1.3165 -3.4876 H 1 <0> 0.0696 50 H16 -2.7726 2.4825 -3.1919 H 1 <0> 0.0831 51 H17 -7.8113 -7.4781 -3.2603 H 1 <0> 0.0891 52 H18 -6.1229 -6.9045 -3.2305 H 1 <0> 0.0932 53 H19 -7.2628 -6.7844 -0.9782 H 1 <0> 0.0906 54 H20 -6.6785 -5.2070 -1.5617 H 1 <0> 0.0379 55 H21 -9.9616 -3.9647 -2.4854 H 1 <0> 0.0938 56 H22 -8.2210 -3.5954 -2.4231 H 1 <0> 0.0379 57 H23 -8.8232 -4.0716 -4.7350 H 1 <0> 0.0943 58 H24 -9.5965 -5.6053 -4.2549 H 1 <0> 0.0876 59 H25 -8.8260 -5.8445 0.4142 H 1 <0> 0.0769 60 H26 -8.5002 -4.1544 -0.0392 H 1 <0> 0.0325 61 H27 -10.8226 -3.9319 -0.8791 H 1 <0> 0.0550 62 H28 -11.1485 -5.6221 -0.4257 H 1 <0> 0.0654 63 H29 -10.8063 -4.4127 0.8346 H 1 <0> 0.0603 64 H30 1.9006 -5.5126 0.5368 H 1 <0> 0.0820 65 H31 2.0655 -6.0513 -1.1517 H 1 <0> 0.0840 66 H32 3.2651 -4.9383 -0.4514 H 1 <0> 0.0816 @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 8 1 12 4 5 2 13 5 6 1 14 6 7 2 15 6 35 1 16 7 13 1 17 7 8 1 18 8 9 1 19 9 10 2 20 10 11 1 21 10 15 1 22 11 12 1 23 11 13 am 24 13 14 2 25 15 20 ar 26 15 16 ar 27 16 17 ar 28 16 43 1 29 17 18 ar 30 17 24 1 31 18 19 ar 32 18 44 1 33 19 20 ar 34 19 45 1 35 20 21 1 36 21 22 1 37 22 23 1 38 22 46 1 39 22 47 1 40 23 48 1 41 23 49 1 42 23 50 1 43 24 25 2 44 24 26 2 45 24 27 1 46 27 32 1 47 27 28 1 48 28 29 1 49 28 51 1 50 28 52 1 51 29 30 1 52 29 53 1 53 29 54 1 54 30 31 1 55 30 33 1 56 31 32 1 57 31 55 1 58 31 56 1 59 32 57 1 60 32 58 1 61 33 34 1 62 33 59 1 63 33 60 1 64 34 61 1 65 34 62 1 66 34 63 1 67 35 64 1 68 35 65 1 69 35 66 1 @MOLECULE ZINC02016037 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3840 0.0097 C.ar 1 <0> -0.1016 2 C2 1.1323 2.1108 0.0026 C.ar 1 <0> -0.0859 3 C3 2.3939 1.4700 -0.0134 C.ar 1 <0> -0.0732 4 C4 3.7202 2.0695 -0.0229 C.2 1 <0> -0.1391 5 C5 4.8000 1.2748 -0.0376 C.2 1 <0> -0.1157 6 S1 4.1082 -0.3681 -0.0398 S.3 1 <0> 0.0890 7 C6 2.3863 0.0584 -0.0209 C.ar 1 <0> -0.1188 8 C7 1.2140 -0.6681 -0.0139 C.ar 1 <0> 0.0092 9 C8 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0818 10 Cl1 1.2605 -2.4034 -0.0241 Cl 1 <0> -0.0401 11 C9 3.8781 3.5682 -0.0167 C.3 1 <0> 0.1196 12 O1 5.2678 3.9008 -0.0282 O.3 1 <0> -0.3616 13 C10 5.5293 5.3057 -0.0235 C.3 1 <0> 0.1221 14 H1 4.7160 5.8283 -0.5270 H 1 <0> 0.0982 15 C11 5.6363 5.7997 1.4206 C.3 1 <0> 0.0723 16 N1 4.3409 5.6444 2.0871 N.pl3 1 <0> -0.4123 17 C12 3.3318 6.5684 2.1265 C.2 1 <0> 0.0237 18 C13 2.3288 6.0198 2.8382 C.2 1 <0> 0.0074 19 N2 2.7149 4.7942 3.2228 N.pl3 1 <0> -0.4755 20 C14 3.9171 4.5606 2.7722 C.cat 1 <0> 0.2939 21 C15 6.8242 5.5781 -0.7448 C.ar 1 <0> -0.1004 22 C16 7.7875 4.5904 -0.8323 C.ar 1 <0> -0.0587 23 C17 8.9752 4.8394 -1.4936 C.ar 1 <0> -0.1027 24 C18 9.2006 6.0776 -2.0690 C.ar 1 <0> -0.0087 25 C19 8.2370 7.0660 -1.9822 C.ar 1 <0> -0.0986 26 C20 7.0462 6.8145 -1.3242 C.ar 1 <0> -0.0133 27 Cl2 5.8337 8.0524 -1.2199 Cl 1 <0> -0.0513 28 Cl3 10.6928 6.3904 -2.8991 Cl 1 <0> -0.0348 29 H2 -0.9662 1.8985 0.0261 H 1 <0> 0.1409 30 H3 1.0816 3.1896 0.0089 H 1 <0> 0.1232 31 H4 5.8412 1.5618 -0.0460 H 1 <0> 0.1989 32 H5 -0.9233 -0.5608 0.0085 H 1 <0> 0.1504 33 H6 3.3968 3.9879 -0.9001 H 1 <0> 0.0763 34 H7 3.4136 3.9788 0.8798 H 1 <0> 0.0441 35 H8 6.3894 5.2157 1.9496 H 1 <0> 0.1367 36 H9 5.9231 6.8513 1.4245 H 1 <0> 0.1371 37 H10 3.3388 7.5491 1.6741 H 1 <0> 0.2237 38 H11 1.3798 6.4851 3.0604 H 1 <0> 0.2267 39 H12 4.4809 3.6520 2.9243 H 1 <0> 0.2585 40 H13 7.6120 3.6239 -0.3833 H 1 <0> 0.1521 41 H14 9.7277 4.0677 -1.5610 H 1 <0> 0.1498 42 H15 8.4125 8.0324 -2.4311 H 1 <0> 0.1537 43 H16 2.1830 4.1774 3.7496 H 1 <0> 0.4666 @BOND 1 1 9 ar 2 1 2 ar 3 1 29 1 4 2 3 ar 5 2 30 1 6 3 7 ar 7 3 4 1 8 4 5 2 9 4 11 1 10 5 6 1 11 5 31 1 12 6 7 1 13 7 8 ar 14 8 9 ar 15 8 10 1 16 9 32 1 17 11 12 1 18 11 33 1 19 11 34 1 20 12 13 1 21 13 14 1 22 13 15 1 23 13 21 1 24 15 16 1 25 15 35 1 26 15 36 1 27 16 20 1 28 16 17 1 29 17 18 2 30 17 37 1 31 18 19 1 32 18 38 1 33 19 20 2 34 19 43 1 35 20 39 1 36 21 26 ar 37 21 22 ar 38 22 23 ar 39 22 40 1 40 23 24 ar 41 23 41 1 42 24 25 ar 43 24 28 1 44 25 26 ar 45 25 42 1 46 26 27 1 @MOLECULE ZINC01542931 52 54 0 0 0 SMALL USER_CHARGES 7-[3-[[(2R)-2-(3,5-dihydroxyphenyl)-2-hydroxy-ethyl]amino]propyl]-1,3-dimethyl-purine-2,6-dione @ATOM 1 C1 9.2205 0.8840 12.3105 C.3 1 <0> 0.0846 2 N1 8.1903 0.4671 11.3560 N.am 1 <0> -0.5101 3 C2 8.4832 0.4105 10.0030 C.2 1 <0> 0.3326 4 C3 7.4876 0.0179 9.1173 C.2 1 <0> -0.1619 5 C4 6.2136 -0.3218 9.6213 C.2 1 <0> 0.5992 6 O1 5.3257 -0.6735 8.8655 O.2 1 <0> -0.5246 7 N2 5.9891 -0.2466 10.9497 N.am 1 <0> -0.5497 8 C5 6.9602 0.1400 11.7949 C.2 1 <0> 0.7039 9 O2 6.7218 0.1954 12.9860 O.2 1 <0> -0.5200 10 C6 4.6674 -0.5918 11.4789 C.3 1 <0> 0.0810 11 N3 8.0553 0.0493 7.8593 N.pl3 1 <0> -0.4223 12 C7 9.3311 0.4542 8.0131 C.2 1 <0> 0.2778 13 N4 9.5773 0.6657 9.2809 N.2 1 <0> -0.4916 14 C8 7.3941 -0.2875 6.5961 C.3 1 <0> 0.1128 15 C9 6.6420 0.9374 6.0717 C.3 1 <0> -0.1696 16 C10 5.9515 0.5856 4.7525 C.3 1 <0> 0.0003 17 C11 4.5525 1.4605 2.9805 C.3 1 <0> -0.0385 18 C12 3.8131 2.7064 2.4886 C.3 1 <0> 0.1358 19 H1 4.5269 3.5160 2.3363 H 1 <0> 0.1352 20 C13 3.1186 2.3974 1.1874 C.ar 1 <0> -0.1087 21 C14 3.7373 2.6942 -0.0120 C.ar 1 <0> -0.1404 22 C15 3.0997 2.4111 -1.2116 C.ar 1 <0> 0.1380 23 C16 1.8412 1.8296 -1.2060 C.ar 1 <0> -0.1584 24 C17 1.2228 1.5324 -0.0014 C.ar 1 <0> 0.1390 25 C18 1.8623 1.8223 1.1956 C.ar 1 <0> -0.1454 26 O3 -0.0110 0.9628 0.0073 O.3 1 <0> -0.4919 27 O4 3.7082 2.7040 -2.3909 O.3 1 <0> -0.4942 28 O5 2.8453 3.1016 3.4629 O.3 1 <0> -0.5462 29 H2 9.1781 1.9652 12.4418 H 1 <0> 0.0772 30 H3 9.0473 0.3945 13.2689 H 1 <0> 0.0976 31 H4 10.2028 0.6024 11.9310 H 1 <0> 0.0949 32 H5 4.6679 -0.4749 12.5626 H 1 <0> 0.1087 33 H6 3.9176 0.0682 11.0426 H 1 <0> 0.0821 34 H7 4.4331 -1.6256 11.2251 H 1 <0> 0.0838 35 H8 10.0430 0.5842 7.2115 H 1 <0> 0.2332 36 H9 6.6900 -1.1031 6.7608 H 1 <0> 0.1143 37 H10 8.1420 -0.5951 5.8653 H 1 <0> 0.1147 38 H11 7.3461 1.7530 5.9071 H 1 <0> 0.0977 39 H12 5.8941 1.2449 6.8026 H 1 <0> 0.0996 40 H13 5.2474 -0.2301 4.9171 H 1 <0> 0.1378 41 H14 6.6994 0.2780 4.0216 H 1 <0> 0.1378 42 H15 3.8387 0.6509 3.1329 H 1 <0> 0.1382 43 H16 5.2906 1.1590 2.2374 H 1 <0> 0.1467 44 H17 4.7177 3.1472 -0.0158 H 1 <0> 0.1377 45 H18 1.3432 1.6089 -2.1386 H 1 <0> 0.1450 46 H19 1.3791 1.5950 2.1343 H 1 <0> 0.1328 47 H20 0.0021 -0.0041 0.0020 H 1 <0> 0.4011 48 H21 3.5139 3.5907 -2.7242 H 1 <0> 0.4038 49 H22 2.1769 2.4281 3.6491 H 1 <0> 0.3902 50 N5 5.2291 1.7711 4.2539 N.4 1 <0> -0.5150 51 H23 5.8969 2.5367 4.1047 H 1 <0> 0.4344 52 H24 4.5291 2.0580 4.9482 H 1 <0> 0.4387 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 8 am 6 2 3 1 7 3 13 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 32 1 17 10 33 1 18 10 34 1 19 11 12 1 20 11 14 1 21 12 13 2 22 12 35 1 23 14 15 1 24 14 36 1 25 14 37 1 26 15 16 1 27 15 38 1 28 15 39 1 29 16 40 1 30 16 41 1 31 16 50 1 32 17 18 1 33 17 42 1 34 17 43 1 35 17 50 1 36 18 19 1 37 18 20 1 38 18 28 1 39 20 25 ar 40 20 21 ar 41 21 22 ar 42 21 44 1 43 22 23 ar 44 22 27 1 45 23 24 ar 46 23 45 1 47 24 25 ar 48 24 26 1 49 25 46 1 50 26 47 1 51 27 48 1 52 28 49 1 53 50 51 1 54 50 52 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 ZINC01481983 39 42 0 0 0 SMALL USER_CHARGES N-(BLAHylmethyl)methanamine @ATOM 1 C1 6.2582 -0.1759 -1.1378 C.3 1 <0> -0.0465 2 C2 4.9246 1.4761 0.0263 C.3 1 <0> 0.0144 3 C3 3.6126 2.2619 -0.0183 C.3 1 <0> -0.0005 4 C4 3.4624 3.1571 -1.2687 C.3 1 <0> -0.1133 5 C5 2.1354 3.9125 -1.2536 C.3 1 <0> -0.1110 6 C6 1.3109 3.5731 0.0083 C.3 1 <0> -0.0119 7 C7 1.1704 2.0590 0.0019 C.ar 1 <0> -0.0661 8 C8 2.3818 1.3689 -0.0130 C.ar 1 <0> -0.0966 9 C9 2.4075 0.0040 -0.0207 C.ar 1 <0> -0.1421 10 C10 1.2030 -0.6883 -0.0130 C.ar 1 <0> -0.1055 11 C11 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1036 12 C12 -0.0168 1.3850 0.0097 C.ar 1 <0> -0.0862 13 C13 2.2245 3.8852 1.1828 C.ar 1 <0> -0.0750 14 C14 3.4353 3.1946 1.1692 C.ar 1 <0> -0.0853 15 C15 4.3529 3.3749 2.1639 C.ar 1 <0> -0.1089 16 C16 4.0595 4.2614 3.1926 C.ar 1 <0> -0.1138 17 C17 2.8593 4.9469 3.2055 C.ar 1 <0> -0.1045 18 C18 1.9298 4.7578 2.1906 C.ar 1 <0> -0.0968 19 H1 6.2946 -0.8189 -2.0172 H 1 <0> 0.1280 20 H2 7.1074 0.5073 -1.1519 H 1 <0> 0.1259 21 H3 6.3000 -0.7889 -0.2375 H 1 <0> 0.1241 22 H4 5.7645 2.1707 0.0203 H 1 <0> 0.1435 23 H5 4.9571 0.8745 0.9347 H 1 <0> 0.1397 24 H6 4.2818 3.8754 -1.2938 H 1 <0> 0.0856 25 H7 3.5082 2.5336 -2.1616 H 1 <0> 0.0654 26 H8 1.5604 3.6417 -2.1392 H 1 <0> 0.0799 27 H9 2.3353 4.9838 -1.2719 H 1 <0> 0.0825 28 H10 0.3600 4.1040 0.0533 H 1 <0> 0.1145 29 H11 3.3472 -0.5281 -0.0328 H 1 <0> 0.1099 30 H12 1.2050 -1.7683 -0.0193 H 1 <0> 0.1326 31 H13 -0.9279 -0.5531 0.0082 H 1 <0> 0.1345 32 H14 -0.9538 1.9220 0.0170 H 1 <0> 0.1367 33 H15 5.2901 2.8383 2.1512 H 1 <0> 0.1235 34 H16 4.7739 4.4157 3.9877 H 1 <0> 0.1297 35 H17 2.6426 5.6337 4.0102 H 1 <0> 0.1310 36 H18 0.9909 5.2916 2.1986 H 1 <0> 0.1330 37 N1 5.0010 0.5954 -1.1546 N.4 1 <0> -0.5291 38 H19 4.2054 -0.0535 -1.1452 H 1 <0> 0.4297 39 H20 4.9660 1.1674 -2.0066 H 1 <0> 0.4326 @BOND 1 1 19 1 2 1 20 1 3 1 21 1 4 1 37 1 5 2 3 1 6 2 22 1 7 2 23 1 8 2 37 1 9 3 8 1 10 3 14 1 11 3 4 1 12 4 5 1 13 4 24 1 14 4 25 1 15 5 6 1 16 5 26 1 17 5 27 1 18 6 7 1 19 6 13 1 20 6 28 1 21 7 12 ar 22 7 8 ar 23 8 9 ar 24 9 10 ar 25 9 29 1 26 10 11 ar 27 10 30 1 28 11 12 ar 29 11 31 1 30 12 32 1 31 13 18 ar 32 13 14 ar 33 14 15 ar 34 15 16 ar 35 15 33 1 36 16 17 ar 37 16 34 1 38 17 18 ar 39 17 35 1 40 18 36 1 41 37 38 1 42 37 39 1 @MOLECULE ZINC04574439 54 57 0 0 0 SMALL USER_CHARGES 7-chloro-4-dimethylamino-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide @ATOM 1 C1 5.1291 3.1485 1.7865 C.3 1 <0> -0.0672 2 C2 6.1335 3.2418 -0.4146 C.3 1 <0> -0.0539 3 C3 3.7325 3.0262 -0.1877 C.3 1 <0> -0.0103 4 H1 3.6805 3.2713 -1.2485 H 1 <0> 0.1829 5 C4 2.5059 3.5901 0.5370 C.3 1 <0> -0.0806 6 H2 2.5318 3.2887 1.5842 H 1 <0> 0.1301 7 C5 2.4990 5.1094 0.4460 C.3 1 <0> -0.1095 8 C6 1.2263 5.7380 0.9726 C.3 1 <0> 0.0063 9 H3 0.8599 6.4071 0.1940 H 1 <0> 0.0996 10 C7 1.5443 6.6235 2.1773 C.3 1 <0> 0.1422 11 H4 2.2369 7.4090 1.8750 H 1 <0> 0.0905 12 C8 0.2837 7.2489 2.7119 C.ar 1 <0> -0.0624 13 C9 0.3055 8.5199 3.2451 C.ar 1 <0> -0.0488 14 C10 -0.8510 9.0732 3.7739 C.ar 1 <0> -0.0528 15 C11 -2.0342 8.3602 3.7713 C.ar 1 <0> -0.1331 16 C12 -2.0766 7.0840 3.2303 C.ar 1 <0> 0.1778 17 C13 -0.9112 6.5244 2.6892 C.ar 1 <0> -0.1077 18 C14 -0.9296 5.1806 2.0927 C.2 1 <0> 0.3329 19 C15 0.1192 4.7848 1.2800 C.2 1 <0> -0.3756 20 C16 0.0829 3.4823 0.7609 C.2 1 <0> 0.3823 21 O1 -0.8400 2.7309 1.0103 O.2 1 <0> -0.4435 22 C17 1.2338 3.0450 -0.1273 C.3 1 <0> 0.1616 23 C18 1.2676 1.5486 -0.2022 C.2 1 <0> 0.2201 24 C19 2.4366 0.8294 -0.1544 C.2 1 <0> -0.3684 25 C20 3.7201 1.5225 -0.0064 C.2 1 <0> 0.4231 26 O2 4.7370 0.9126 0.2528 O.2 1 <0> -0.4194 27 C21 2.4009 -0.6386 -0.2514 C.2 1 <0> 0.5653 28 O3 2.5039 -1.3171 0.7529 O.2 1 <0> -0.5009 29 N1 2.2540 -1.2312 -1.4529 N.am 1 <0> -0.8423 30 O4 0.1088 0.8848 -0.3265 O.3 1 <0> -0.4013 31 O5 1.0985 3.5905 -1.4412 O.3 1 <0> -0.5061 32 O6 -1.9591 4.3405 2.3356 O.3 1 <0> -0.4417 33 O7 -3.2381 6.3824 3.2246 O.3 1 <0> -0.4772 34 Cl1 1.7837 9.4301 3.2542 Cl 1 <0> -0.0435 35 O8 2.1501 5.8309 3.2005 O.3 1 <0> -0.5521 36 H5 5.3092 2.0737 1.8082 H 1 <0> 0.1381 37 H6 5.9783 3.6682 2.2302 H 1 <0> 0.1327 38 H7 4.2266 3.3772 2.3534 H 1 <0> 0.1245 39 H8 6.0474 3.7058 -1.3971 H 1 <0> 0.1231 40 H9 7.0351 3.6031 0.0801 H 1 <0> 0.1299 41 H10 6.1903 2.1591 -0.5278 H 1 <0> 0.1366 42 H11 3.3426 5.4973 1.0170 H 1 <0> 0.0842 43 H12 2.6228 5.3974 -0.5980 H 1 <0> 0.1015 44 H13 -0.8264 10.0692 4.1906 H 1 <0> 0.1535 45 H14 -2.9280 8.7977 4.1911 H 1 <0> 0.1562 46 H15 2.2441 -0.6941 -2.2606 H 1 <0> 0.4064 47 H16 2.1583 -2.1948 -1.5100 H 1 <0> 0.4162 48 H17 0.2899 -0.0980 -0.3634 H 1 <0> 0.4144 49 H18 0.2953 3.3118 -1.9019 H 1 <0> 0.4087 50 H19 -1.8064 3.4780 1.8532 H 1 <0> 0.4118 51 H20 -3.3723 5.8375 4.0120 H 1 <0> 0.4081 52 H21 2.3802 6.3270 3.9979 H 1 <0> 0.3880 53 N2 4.9555 3.6170 0.3955 N.4 1 <0> -0.3820 54 H22 4.8639 4.6397 0.3970 H 1 <0> 0.4322 @BOND 1 1 36 1 2 1 37 1 3 1 38 1 4 1 53 1 5 2 39 1 6 2 40 1 7 2 41 1 8 2 53 1 9 3 4 1 10 3 25 1 11 3 5 1 12 3 53 1 13 5 6 1 14 5 22 1 15 5 7 1 16 7 8 1 17 7 42 1 18 7 43 1 19 8 9 1 20 8 19 1 21 8 10 1 22 10 11 1 23 10 12 1 24 10 35 1 25 12 17 ar 26 12 13 ar 27 13 14 ar 28 13 34 1 29 14 15 ar 30 14 44 1 31 15 16 ar 32 15 45 1 33 16 17 ar 34 16 33 1 35 17 18 1 36 18 19 2 37 18 32 1 38 19 20 1 39 20 21 2 40 20 22 1 41 22 23 1 42 22 31 1 43 23 24 2 44 23 30 1 45 24 25 1 46 24 27 1 47 25 26 2 48 27 28 2 49 27 29 am 50 29 46 1 51 29 47 1 52 30 48 1 53 31 49 1 54 32 50 1 55 33 51 1 56 35 52 1 57 53 54 1 @MOLECULE ZINC04574440 54 57 0 0 0 SMALL USER_CHARGES 7-chloro-4-dimethylamino-1,6,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide @ATOM 1 C1 -0.8507 1.2635 1.2552 C.3 1 <0> -0.0555 2 C2 0.6474 0.2980 -0.3837 C.3 1 <0> -0.0569 3 C3 -0.9431 1.9975 -1.0503 C.3 1 <0> -0.0051 4 H1 -1.9584 1.6274 -0.9075 H 1 <0> 0.1778 5 C4 -0.9448 3.5301 -1.0601 C.3 1 <0> -0.0803 6 H2 -1.5365 3.8882 -1.9026 H 1 <0> 0.1538 7 C5 -1.5347 4.0572 0.2403 C.3 1 <0> -0.1126 8 C6 -1.4093 5.5590 0.3920 C.3 1 <0> 0.0044 9 H3 -0.9585 5.7358 1.3686 H 1 <0> 0.0981 10 C7 -2.8014 6.1920 0.4242 C.3 1 <0> 0.1416 11 H4 -3.3628 5.7874 1.2663 H 1 <0> 0.0909 12 C8 -2.6892 7.6858 0.5711 C.ar 1 <0> -0.0601 13 C9 -3.6301 8.3892 1.2921 C.ar 1 <0> -0.0498 14 C10 -3.5470 9.7701 1.3868 C.ar 1 <0> -0.0510 15 C11 -2.5259 10.4552 0.7574 C.ar 1 <0> -0.1345 16 C12 -1.5667 9.7631 0.0335 C.ar 1 <0> 0.1788 17 C13 -1.6349 8.3664 -0.0465 C.ar 1 <0> -0.1108 18 C14 -0.6273 7.6032 -0.7978 C.2 1 <0> 0.3375 19 C15 -0.5413 6.2328 -0.6198 C.2 1 <0> -0.3766 20 C16 0.4056 5.5345 -1.3824 C.2 1 <0> 0.3903 21 O1 1.1299 6.1142 -2.1684 O.2 1 <0> -0.4424 22 C17 0.4965 4.0348 -1.1952 C.3 1 <0> 0.1400 23 C18 1.1745 3.4157 -2.3796 C.2 1 <0> 0.1991 24 C19 0.7541 2.2344 -2.9401 C.2 1 <0> -0.3691 25 C20 -0.4095 1.5305 -2.3886 C.2 1 <0> 0.4065 26 O2 -0.9268 0.6075 -2.9834 O.2 1 <0> -0.3827 27 C21 1.4720 1.6729 -4.0954 C.2 1 <0> 0.5618 28 O3 1.0730 1.8903 -5.2237 O.2 1 <0> -0.4919 29 N1 2.5716 0.9176 -3.9034 N.am 1 <0> -0.8426 30 O4 2.2343 4.0405 -2.9139 O.3 1 <0> -0.3999 31 O5 1.2277 3.7265 -0.0068 O.3 1 <0> -0.5250 32 O6 0.2069 8.2332 -1.6533 O.3 1 <0> -0.4397 33 O7 -0.5680 10.4347 -0.5932 O.3 1 <0> -0.4780 34 Cl1 -4.9231 7.5437 2.0840 Cl 1 <0> -0.0418 35 O8 -3.4890 5.8860 -0.7906 O.3 1 <0> -0.5466 36 H5 -0.1997 0.8342 2.0167 H 1 <0> 0.1290 37 H6 -1.2625 2.2052 1.6180 H 1 <0> 0.1303 38 H7 -1.6640 0.5705 1.0397 H 1 <0> 0.1267 39 H8 -0.0671 -0.4756 -0.6650 H 1 <0> 0.1295 40 H9 1.2853 0.5308 -1.2363 H 1 <0> 0.1096 41 H10 1.2618 -0.0583 0.4432 H 1 <0> 0.1354 42 H11 -2.5904 3.7890 0.2792 H 1 <0> 0.1085 43 H12 -1.0240 3.5778 1.0754 H 1 <0> 0.0831 44 H13 -4.2857 10.3139 1.9569 H 1 <0> 0.1538 45 H14 -2.4746 11.5316 0.8289 H 1 <0> 0.1562 46 H15 2.8484 0.6838 -3.0036 H 1 <0> 0.4012 47 H16 3.0864 0.6079 -4.6650 H 1 <0> 0.4184 48 H17 2.5764 3.5116 -3.6906 H 1 <0> 0.4166 49 H18 2.1674 3.9498 -0.0541 H 1 <0> 0.4251 50 H19 0.8207 7.5648 -2.0733 H 1 <0> 0.4117 51 H20 -0.7781 10.6953 -1.5004 H 1 <0> 0.4084 52 H21 -4.3851 6.2464 -0.8368 H 1 <0> 0.3887 53 N2 -0.0579 1.5273 0.0359 N.4 1 <0> -0.3865 54 H22 0.6356 2.2564 0.2403 H 1 <0> 0.4265 @BOND 1 1 36 1 2 1 37 1 3 1 38 1 4 1 53 1 5 2 39 1 6 2 40 1 7 2 41 1 8 2 53 1 9 3 4 1 10 3 25 1 11 3 5 1 12 3 53 1 13 5 6 1 14 5 22 1 15 5 7 1 16 7 8 1 17 7 42 1 18 7 43 1 19 8 9 1 20 8 19 1 21 8 10 1 22 10 11 1 23 10 12 1 24 10 35 1 25 12 17 ar 26 12 13 ar 27 13 14 ar 28 13 34 1 29 14 15 ar 30 14 44 1 31 15 16 ar 32 15 45 1 33 16 17 ar 34 16 33 1 35 17 18 1 36 18 19 2 37 18 32 1 38 19 20 1 39 20 21 2 40 20 22 1 41 22 23 1 42 22 31 1 43 23 24 2 44 23 30 1 45 24 25 1 46 24 27 1 47 25 26 2 48 27 28 2 49 27 29 am 50 29 46 1 51 29 47 1 52 30 48 1 53 31 49 1 54 32 50 1 55 33 51 1 56 35 52 1 57 53 54 1 @MOLECULE ZINC09212278 48 49 0 0 0 SMALL USER_CHARGES 4-[1-hydroxy-2-(1-methyl-3-phenyl-propyl)amino-propyl]phenol @ATOM 1 C1 5.8464 -2.0462 -2.9469 C.3 1 <0> -0.1824 2 C2 5.4771 -1.6952 -1.5042 C.3 1 <0> 0.0274 3 H1 5.3890 -2.6104 -0.9188 H 1 <0> 0.1393 4 C3 4.1419 -0.9483 -1.4869 C.3 1 <0> -0.1431 5 C4 3.7112 -0.7071 -0.0387 C.3 1 <0> -0.0872 6 C5 2.3960 0.0285 -0.0217 C.ar 1 <0> -0.1022 7 C6 1.2084 -0.6789 -0.0136 C.ar 1 <0> -0.1128 8 C7 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1133 9 C8 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1109 10 C9 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1144 11 C10 2.3773 1.4107 -0.0136 C.ar 1 <0> -0.1176 12 C11 7.6211 -1.6515 -0.3800 C.3 1 <0> -0.0058 13 H2 7.7655 -2.5341 -1.0031 H 1 <0> 0.1502 14 C12 7.2763 -2.0849 1.0462 C.3 1 <0> -0.1969 15 C13 8.9069 -0.8224 -0.3644 C.3 1 <0> 0.1412 16 H3 9.1045 -0.4394 -1.3655 H 1 <0> 0.1307 17 C14 10.0578 -1.6887 0.0783 C.ar 1 <0> -0.1520 18 C15 10.2524 -1.9435 1.4233 C.ar 1 <0> -0.0911 19 C16 11.3034 -2.7419 1.8312 C.ar 1 <0> -0.1403 20 C17 12.1709 -3.2786 0.8909 C.ar 1 <0> 0.1325 21 C18 11.9768 -3.0167 -0.4576 C.ar 1 <0> -0.1406 22 C19 10.9207 -2.2227 -0.8608 C.ar 1 <0> -0.0816 23 O1 13.2093 -4.0590 1.2901 O.3 1 <0> -0.4971 24 O2 8.7574 0.2713 0.5431 O.3 1 <0> -0.5456 25 H4 6.7976 -2.5783 -2.9592 H 1 <0> 0.0807 26 H5 5.0703 -2.6793 -3.3769 H 1 <0> 0.1075 27 H6 5.9344 -1.1310 -3.5323 H 1 <0> 0.0837 28 H7 3.3852 -1.5449 -1.9964 H 1 <0> 0.1153 29 H8 4.2541 0.0085 -1.9968 H 1 <0> 0.0919 30 H9 4.4678 -0.1105 0.4708 H 1 <0> 0.0644 31 H10 3.5989 -1.6640 0.4711 H 1 <0> 0.0871 32 H11 1.2231 -1.7587 -0.0199 H 1 <0> 0.1228 33 H12 -0.9258 -0.5567 0.0079 H 1 <0> 0.1275 34 H13 -0.9592 1.9054 0.0170 H 1 <0> 0.1276 35 H14 1.1563 3.1654 0.0077 H 1 <0> 0.1268 36 H15 3.3051 1.9634 -0.0195 H 1 <0> 0.1191 37 H16 7.1319 -1.2023 1.6693 H 1 <0> 0.0838 38 H17 6.3603 -2.6756 1.0351 H 1 <0> 0.0899 39 H18 8.0911 -2.6857 1.4504 H 1 <0> 0.1147 40 H19 9.5798 -1.5214 2.1552 H 1 <0> 0.1278 41 H20 11.4521 -2.9446 2.8815 H 1 <0> 0.1383 42 H21 12.6510 -3.4330 -1.1915 H 1 <0> 0.1386 43 H22 10.7692 -2.0185 -1.9105 H 1 <0> 0.1322 44 H23 14.0230 -3.5688 1.4709 H 1 <0> 0.4026 45 H24 8.5791 0.0040 1.4552 H 1 <0> 0.3862 46 N1 6.5227 -0.8312 -0.9245 N.4 1 <0> -0.5147 47 H25 6.1154 -0.2665 -0.1698 H 1 <0> 0.4290 48 H26 6.8927 -0.2111 -1.6544 H 1 <0> 0.4306 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 46 1 8 4 5 1 9 4 28 1 10 4 29 1 11 5 6 1 12 5 30 1 13 5 31 1 14 6 11 ar 15 6 7 ar 16 7 8 ar 17 7 32 1 18 8 9 ar 19 8 33 1 20 9 10 ar 21 9 34 1 22 10 11 ar 23 10 35 1 24 11 36 1 25 12 13 1 26 12 14 1 27 12 15 1 28 12 46 1 29 14 37 1 30 14 38 1 31 14 39 1 32 15 16 1 33 15 17 1 34 15 24 1 35 17 22 ar 36 17 18 ar 37 18 19 ar 38 18 40 1 39 19 20 ar 40 19 41 1 41 20 21 ar 42 20 23 1 43 21 22 ar 44 21 42 1 45 22 43 1 46 23 44 1 47 24 45 1 48 46 47 1 49 46 48 1 @MOLECULE ZINC02015928 39 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2017 1.5139 0.3355 C.2 1 <0> 0.2295 2 N1 0.9917 2.0299 0.2922 N.2 1 <0> -0.4541 3 C2 1.8979 1.0513 0.0489 C.ar 1 <0> -0.1596 4 C3 3.2954 1.0161 -0.1005 C.ar 1 <0> 0.5442 5 N2 3.8794 -0.1524 -0.3403 N.ar 1 <0> -0.6276 6 C4 3.1671 -1.2679 -0.4384 C.ar 1 <0> 0.6256 7 N3 1.8510 -1.2794 -0.3046 N.ar 1 <0> -0.5991 8 C5 1.1858 -0.1539 -0.0631 C.ar 1 <0> 0.3568 9 N4 -0.1349 0.1679 0.1220 N.pl3 1 <0> -0.4688 10 C6 -1.2660 -0.7628 0.0952 C.3 1 <0> 0.1603 11 H1 -2.0198 -0.4227 -0.6149 H 1 <0> 0.1043 12 C7 -1.8808 -0.9041 1.5070 C.3 1 <0> -0.1300 13 C8 -1.1389 -2.1517 2.0402 C.3 1 <0> -0.0733 14 H2 -1.8068 -2.7580 2.6520 H 1 <0> 0.0907 15 C9 -0.7254 -2.9114 0.8011 C.2 1 <0> -0.1037 16 C10 -0.7952 -2.1533 -0.2625 C.2 1 <0> -0.1622 17 C11 0.0916 -1.7353 2.8484 C.3 1 <0> 0.0906 18 O1 0.7011 -2.8947 3.4195 O.3 1 <0> -0.5686 19 N5 3.8242 -2.4611 -0.6900 N.pl3 1 <0> -0.8183 20 N6 4.0462 2.1739 -0.0003 N.pl3 1 <0> -0.6656 21 C12 5.5016 2.1192 -0.1585 C.3 1 <0> 0.0878 22 C13 6.1607 3.2045 -1.0121 C.3 1 <0> -0.1944 23 C14 6.3268 3.2214 0.5087 C.3 1 <0> -0.1910 24 H3 -1.1104 2.0682 0.5181 H 1 <0> 0.2168 25 H4 -1.6628 -0.0283 2.1182 H 1 <0> 0.0845 26 H5 -2.9547 -1.0820 1.4501 H 1 <0> 0.0994 27 H6 -0.4134 -3.9453 0.7942 H 1 <0> 0.1317 28 H7 -0.5499 -2.4766 -1.2633 H 1 <0> 0.1333 29 H8 0.8047 -1.2354 2.1929 H 1 <0> 0.0468 30 H9 -0.2099 -1.0540 3.6441 H 1 <0> 0.0421 31 H10 1.4893 -2.7054 3.9469 H 1 <0> 0.3791 32 H11 4.7889 -2.4715 -0.7913 H 1 <0> 0.4142 33 H12 3.3198 -3.2862 -0.7649 H 1 <0> 0.4144 34 H13 3.6090 3.0219 0.1748 H 1 <0> 0.4190 35 H14 5.9333 1.1190 -0.1943 H 1 <0> 0.1433 36 H15 7.0262 2.9184 -1.6098 H 1 <0> 0.1034 37 H16 5.5115 3.9592 -1.4559 H 1 <0> 0.0965 38 H17 5.7868 3.9872 1.0655 H 1 <0> 0.0971 39 H18 7.3015 2.9463 0.9117 H 1 <0> 0.1048 @BOND 1 1 9 1 2 1 2 2 3 1 24 1 4 2 3 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 4 20 1 9 5 6 ar 10 6 7 ar 11 6 19 1 12 7 8 ar 13 8 9 1 14 9 10 1 15 10 11 1 16 10 16 1 17 10 12 1 18 12 13 1 19 12 25 1 20 12 26 1 21 13 14 1 22 13 15 1 23 13 17 1 24 15 16 2 25 15 27 1 26 16 28 1 27 17 18 1 28 17 29 1 29 17 30 1 30 18 31 1 31 19 32 1 32 19 33 1 33 20 21 1 34 20 34 1 35 21 23 1 36 21 22 1 37 21 35 1 38 22 23 1 39 22 36 1 40 22 37 1 41 23 38 1 42 23 39 1 @MOLECULE ZINC01586788 25 25 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> -0.1234 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.0643 4 O1 0.7376 -1.9263 -1.2646 O.3 1 <0> -0.3487 5 C4 1.3362 -2.5243 -2.3134 C.2 1 <0> 0.5102 6 O2 1.8282 -1.8509 -3.1970 O.2 1 <0> -0.5035 7 C5 1.3941 -3.9959 -2.3887 C.ar 1 <0> -0.1399 8 C6 0.8235 -4.7725 -1.3760 C.ar 1 <0> -0.0427 9 C7 0.8794 -6.1461 -1.4504 C.ar 1 <0> -0.1604 10 C8 1.5025 -6.7609 -2.5304 C.ar 1 <0> 0.1462 11 C9 2.0711 -5.9923 -3.5396 C.ar 1 <0> -0.1584 12 C10 2.0146 -4.6182 -3.4758 C.ar 1 <0> -0.0357 13 O3 1.5561 -8.1151 -2.5995 O.3 1 <0> -0.4969 14 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0588 15 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0587 16 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0665 17 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0747 18 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0746 19 H6 0.1910 -0.1364 -2.1398 H 1 <0> 0.0696 20 H7 1.7408 -0.1202 -1.2645 H 1 <0> 0.0696 21 H8 0.3399 -4.2957 -0.5363 H 1 <0> 0.1441 22 H9 0.4389 -6.7469 -0.6685 H 1 <0> 0.1399 23 H10 2.5542 -6.4739 -4.3769 H 1 <0> 0.1410 24 H11 2.4531 -4.0219 -4.2623 H 1 <0> 0.1435 25 H12 0.8046 -8.5156 -3.0575 H 1 <0> 0.3992 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 3 19 1 10 3 20 1 11 4 5 1 12 5 6 2 13 5 7 1 14 7 12 ar 15 7 8 ar 16 8 9 ar 17 8 21 1 18 9 10 ar 19 9 22 1 20 10 11 ar 21 10 13 1 22 11 12 ar 23 11 23 1 24 12 24 1 25 13 25 1 @MOLECULE ZINC02015652 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0525 -2.0814 -0.7853 C.3 1 <0> -0.0566 2 N1 -1.1008 -1.9115 0.2297 N.4 1 <0> -0.3982 3 C2 -0.6157 -2.4114 1.5230 C.3 1 <0> -0.0511 4 C3 -1.4389 -0.4871 0.3509 C.3 1 <0> -0.0131 5 C4 -2.0436 0.0072 -0.9648 C.3 1 <0> -0.0949 6 H1 -1.4830 -0.4095 -1.8015 H 1 <0> 0.1020 7 C5 -1.9752 1.5349 -1.0153 C.3 1 <0> -0.1098 8 C6 -2.7620 2.1198 0.1593 C.3 1 <0> -0.1278 9 C7 -4.2221 1.6714 0.0688 C.3 1 <0> -0.1224 10 C8 -4.2905 0.1438 0.1193 C.3 1 <0> -0.1519 11 C9 -3.5036 -0.4411 -1.0552 C.3 1 <0> 0.1809 12 C10 -3.5711 -1.9458 -1.0054 C.ar 1 <0> -0.1268 13 C11 -4.0597 -2.5785 0.1230 C.ar 1 <0> -0.1791 14 C12 -4.1228 -3.9586 0.1718 C.ar 1 <0> -0.0733 15 C13 -3.6972 -4.7094 -0.9072 C.ar 1 <0> -0.1994 16 C14 -3.2067 -4.0772 -2.0402 C.ar 1 <0> 0.1380 17 C15 -3.1500 -2.6916 -2.0891 C.ar 1 <0> -0.1464 18 O1 -2.7875 -4.8134 -3.1028 O.3 1 <0> -0.3079 19 C16 -2.8803 -6.2345 -2.9846 C.3 1 <0> 0.0205 20 O2 -4.0684 0.0206 -2.2840 O.3 1 <0> -0.5352 21 H2 0.2849 -3.1178 -0.7893 H 1 <0> 0.1230 22 H3 -0.4521 -1.8256 -1.7667 H 1 <0> 0.1225 23 H4 0.7875 -1.4267 -0.5532 H 1 <0> 0.1268 24 H5 0.2712 -1.8514 1.8195 H 1 <0> 0.1254 25 H6 -1.3935 -2.2854 2.2762 H 1 <0> 0.1219 26 H7 -0.3648 -3.4683 1.4331 H 1 <0> 0.1225 27 H8 -2.1612 -0.3523 1.1560 H 1 <0> 0.1354 28 H9 -0.5367 0.0828 0.5729 H 1 <0> 0.1394 29 H10 -0.9350 1.8543 -0.9508 H 1 <0> 0.0760 30 H11 -2.4060 1.8871 -1.9526 H 1 <0> 0.0943 31 H12 -2.3312 1.7676 1.0965 H 1 <0> 0.0602 32 H13 -2.7133 3.2081 0.1233 H 1 <0> 0.0785 33 H14 -4.7826 2.0881 0.9056 H 1 <0> 0.0733 34 H15 -4.6529 2.0236 -0.8685 H 1 <0> 0.0791 35 H16 -3.8597 -0.2084 1.0566 H 1 <0> 0.0721 36 H17 -5.3307 -0.1756 0.0549 H 1 <0> 0.0827 37 H18 -4.3922 -1.9934 0.9677 H 1 <0> 0.1418 38 H19 -4.5048 -4.4504 1.0542 H 1 <0> 0.1412 39 H20 -3.7461 -5.7876 -0.8683 H 1 <0> 0.1424 40 H21 -2.7729 -2.1969 -2.9719 H 1 <0> 0.1470 41 H22 -3.9202 -6.5185 -2.8235 H 1 <0> 0.0639 42 H23 -2.5141 -6.6999 -3.8997 H 1 <0> 0.1121 43 H24 -2.2774 -6.5690 -2.1404 H 1 <0> 0.0606 44 H25 -4.9946 -0.2278 -2.4091 H 1 <0> 0.3912 45 H26 -1.9218 -2.4299 -0.0447 H 1 <0> 0.4189 @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 45 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 11 1 16 5 7 1 17 7 8 1 18 7 29 1 19 7 30 1 20 8 9 1 21 8 31 1 22 8 32 1 23 9 10 1 24 9 33 1 25 9 34 1 26 10 11 1 27 10 35 1 28 10 36 1 29 11 12 1 30 11 20 1 31 12 17 ar 32 12 13 ar 33 13 14 ar 34 13 37 1 35 14 15 ar 36 14 38 1 37 15 16 ar 38 15 39 1 39 16 17 ar 40 16 18 1 41 17 40 1 42 18 19 1 43 19 41 1 44 19 42 1 45 19 43 1 46 20 44 1 @MOLECULE ZINC01957899 49 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2739 -0.1974 -0.4753 C.3 1 <0> -0.1882 2 C2 0.1585 -1.6389 -0.9748 C.3 1 <0> -0.0182 3 N1 1.1934 -2.4629 -0.3360 N.4 1 <0> -0.3839 4 C3 0.9417 -2.5312 1.1096 C.3 1 <0> -0.0153 5 C4 2.0990 -3.2607 1.7948 C.3 1 <0> -0.1905 6 C5 1.1602 -3.8175 -0.9034 C.3 1 <0> 0.0057 7 C6 1.5416 -3.7597 -2.3840 C.3 1 <0> -0.1619 8 S1 1.6574 -5.4451 -3.0447 S.3 1 <0> -0.0386 9 C7 2.0725 -5.2247 -4.6368 C.2 1 <0> 0.3165 10 O1 2.2206 -4.1032 -5.0754 O.2 1 <0> -0.4334 11 C8 2.2654 -6.4176 -5.5373 C.3 1 <0> -0.0242 12 C9 0.9857 -7.2109 -5.6012 C.ar 1 <0> -0.0846 13 C10 -0.2085 -6.5747 -5.8839 C.ar 1 <0> -0.1127 14 C11 -1.3823 -7.3023 -5.9425 C.ar 1 <0> -0.1132 15 C12 -1.3619 -8.6663 -5.7190 C.ar 1 <0> -0.1087 16 C13 -0.1675 -9.3027 -5.4372 C.ar 1 <0> -0.1115 17 C14 1.0070 -8.5757 -5.3828 C.ar 1 <0> -0.1009 18 C15 2.6350 -5.9480 -6.9208 C.ar 1 <0> -0.0800 19 C16 1.7804 -5.1161 -7.6196 C.ar 1 <0> -0.0914 20 C17 2.1194 -4.6854 -8.8886 C.ar 1 <0> -0.1193 21 C18 3.3132 -5.0862 -9.4587 C.ar 1 <0> -0.1091 22 C19 4.1683 -5.9174 -8.7595 C.ar 1 <0> -0.1176 23 C20 3.8313 -6.3446 -7.4887 C.ar 1 <0> -0.1062 24 H1 0.1394 -0.1758 0.6062 H 1 <0> 0.0820 25 H2 1.2586 0.1966 -0.7269 H 1 <0> 0.0809 26 H3 -0.4940 0.4140 -0.9493 H 1 <0> 0.1076 27 H4 -0.8262 -2.0329 -0.7232 H 1 <0> 0.1327 28 H5 0.2930 -1.6606 -2.0563 H 1 <0> 0.1298 29 H6 0.8594 -1.5217 1.5122 H 1 <0> 0.1359 30 H7 0.0129 -3.0718 1.2916 H 1 <0> 0.1319 31 H8 1.9157 -3.3052 2.8684 H 1 <0> 0.1086 32 H9 2.1768 -4.2727 1.3973 H 1 <0> 0.0810 33 H10 3.0289 -2.7241 1.6070 H 1 <0> 0.0812 34 H11 1.8682 -4.4521 -0.3703 H 1 <0> 0.1449 35 H12 0.1560 -4.2291 -0.8027 H 1 <0> 0.1435 36 H13 0.7810 -3.2054 -2.9338 H 1 <0> 0.1177 37 H14 2.5044 -3.2602 -2.4920 H 1 <0> 0.1163 38 H15 3.0632 -7.0462 -5.1418 H 1 <0> 0.1245 39 H16 -0.2245 -5.5090 -6.0585 H 1 <0> 0.1165 40 H17 -2.3155 -6.8052 -6.1626 H 1 <0> 0.1258 41 H18 -2.2791 -9.2348 -5.7641 H 1 <0> 0.1275 42 H19 -0.1515 -10.3683 -5.2622 H 1 <0> 0.1293 43 H20 1.9407 -9.0735 -5.1664 H 1 <0> 0.1269 44 H21 0.8476 -4.8029 -7.1743 H 1 <0> 0.1171 45 H22 1.4513 -4.0360 -9.4349 H 1 <0> 0.1244 46 H23 3.5778 -4.7502 -10.4504 H 1 <0> 0.1262 47 H24 5.1009 -6.2308 -9.2049 H 1 <0> 0.1275 48 H25 4.5010 -6.9910 -6.9410 H 1 <0> 0.1237 49 H26 2.0999 -2.0515 -0.5005 H 1 <0> 0.4237 @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 6 1 10 3 49 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 31 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 9 10 2 25 9 11 1 26 11 12 1 27 11 18 1 28 11 38 1 29 12 17 ar 30 12 13 ar 31 13 14 ar 32 13 39 1 33 14 15 ar 34 14 40 1 35 15 16 ar 36 15 41 1 37 16 17 ar 38 16 42 1 39 17 43 1 40 18 23 ar 41 18 19 ar 42 19 20 ar 43 19 44 1 44 20 21 ar 45 20 45 1 46 21 22 ar 47 21 46 1 48 22 23 ar 49 22 47 1 50 23 48 1 @MOLECULE ZINC01849559 41 43 0 0 0 SMALL USER_CHARGES 7-(2-amino-2-phenyl-acetyl)amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid @ATOM 1 C1 5.7684 -1.6925 5.6404 C.3 1 <0> -0.0781 2 C2 4.4021 -1.2194 5.2154 C.2 1 <0> -0.1561 3 C3 3.4870 -2.1645 5.0630 C.2 1 <0> 0.0822 4 N1 2.1964 -1.8348 4.6169 N.am 1 <0> -0.5517 5 C4 1.5566 -0.4815 4.6661 C.3 1 <0> 0.1305 6 H1 1.1220 -0.1775 5.6183 H 1 <0> 0.1482 7 C5 0.5741 -1.0406 3.6425 C.3 1 <0> 0.1166 8 H2 -0.4681 -0.9741 3.9548 H 1 <0> 0.1535 9 C6 1.2056 -2.3976 3.9038 C.2 1 <0> 0.5318 10 O1 0.9262 -3.5362 3.5931 O.2 1 <0> -0.4348 11 N2 0.7943 -0.5418 2.2828 N.am 1 <0> -0.6683 12 C7 -0.2244 -0.5172 1.4007 C.2 1 <0> 0.5109 13 O2 -1.3235 -0.9081 1.7327 O.2 1 <0> -0.5161 14 C8 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0715 15 H3 0.9692 -0.3523 -0.3606 H 1 <0> 0.1709 16 C9 -0.0184 1.5028 0.0103 C.ar 1 <0> -0.1487 17 C10 -1.2248 2.1776 0.0197 C.ar 1 <0> -0.1097 18 C11 -1.2435 3.5598 0.0318 C.ar 1 <0> -0.1056 19 C12 -0.0559 4.2672 0.0247 C.ar 1 <0> -0.0845 20 C13 1.1505 3.5924 0.0104 C.ar 1 <0> -0.1029 21 C14 1.1693 2.2102 0.0028 C.ar 1 <0> -0.0778 22 H4 -1.9677 -0.1938 -0.5656 H 1 <0> 0.4412 23 H5 -0.8962 -0.2264 -1.8370 H 1 <0> 0.4462 24 S1 2.8074 0.6686 4.0012 S.3 1 <0> -0.2568 25 C15 4.2563 0.2546 5.0213 C.3 1 <0> -0.0165 26 C16 3.8239 -3.5679 5.3626 C.2 1 <0> 0.4873 27 O3 2.9861 -4.4369 5.2235 O.co2 1 <0> -0.6046 28 H6 6.4363 -0.8364 5.7346 H 1 <0> 0.0234 29 H7 5.6938 -2.2025 6.6008 H 1 <0> 0.0920 30 H8 6.1632 -2.3809 4.8932 H 1 <0> 0.0809 31 H9 1.6734 -0.2292 2.0173 H 1 <0> 0.4215 32 H10 -2.1527 1.6249 0.0211 H 1 <0> 0.1242 33 H11 -2.1860 4.0870 0.0433 H 1 <0> 0.1367 34 H12 -0.0705 5.3471 0.0307 H 1 <0> 0.1367 35 H13 2.0784 4.1450 0.0049 H 1 <0> 0.1399 36 H14 2.1118 1.6830 -0.0087 H 1 <0> 0.1384 37 H15 5.1532 0.6385 4.5351 H 1 <0> 0.1230 38 H16 4.1509 0.7305 5.9963 H 1 <0> 0.1017 39 N3 -1.0575 -0.5283 -0.8776 N.4 1 <0> -0.6270 40 H17 -1.0479 -1.5544 -0.8431 H 1 <0> 0.4491 41 O4 5.0613 -3.8872 5.7907 O.co2 1 <0> -0.7190 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 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 31 1 20 12 13 2 21 12 14 1 22 14 15 1 23 14 16 1 24 14 39 1 25 16 21 ar 26 16 17 ar 27 17 18 ar 28 17 32 1 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 36 1 36 22 39 1 37 23 39 1 38 24 25 1 39 25 37 1 40 25 38 1 41 26 27 2 42 26 41 1 43 39 40 1 @MOLECULE ZINC04258316 26 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0555 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.3878 3 C2 0.0084 -0.7953 -1.0872 C.2 1 <0> 0.2231 4 N2 0.0272 -2.0776 -0.7485 N.2 1 <0> -0.4260 5 C3 0.0342 -2.2047 0.5593 C.2 1 <0> 0.1874 6 C4 0.0238 -0.8272 1.1096 C.2 1 <0> -0.0735 7 S1 0.0327 -0.3751 2.7067 S.3 1 <0> 0.2239 8 C5 -1.4320 -1.1016 3.3636 C.ar 1 <0> 0.1684 9 C6 -1.7758 -0.9312 4.7118 C.ar 1 <0> -0.0368 10 C7 -2.9611 -1.5356 5.1859 C.ar 1 <0> 0.3108 11 N3 -3.0600 -1.2228 6.4978 N.2 1 <0> -0.4807 12 H1 -0.4008 0.2334 5.7839 H 1 <0> 0.4325 13 C8 -2.0429 -0.4874 6.8502 C.2 1 <0> 0.3154 14 N4 -1.2236 -0.2802 5.7847 N.pl3 1 <0> -0.5793 15 N5 -3.7018 -2.2418 4.3345 N.ar 1 <0> -0.4728 16 C9 -3.3366 -2.3743 3.0748 C.ar 1 <0> 0.3181 17 N6 -2.2441 -1.8229 2.5888 N.ar 1 <0> -0.5084 18 N7 0.0541 -3.4922 1.3432 N.pl3 1 <0> 0.0167 19 O1 0.0669 -4.6477 0.7114 O.2 1 <0> -0.1363 20 O2 0.0586 -3.4615 2.6598 O.3 1 <0> -0.1518 21 H2 1.0048 1.8381 0.0023 H 1 <0> 0.1030 22 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.1133 23 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.1052 24 H5 -0.0010 -0.4330 -2.1046 H 1 <0> 0.2362 25 H6 -1.8751 -0.0993 7.8440 H 1 <0> 0.2376 26 H7 -3.9621 -2.9548 2.4128 H 1 <0> 0.2065 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 6 1 6 2 3 1 7 3 4 2 8 3 24 1 9 4 5 1 10 5 6 2 11 5 18 1 12 6 7 1 13 7 8 1 14 8 17 ar 15 8 9 ar 16 9 10 ar 17 9 14 1 18 10 11 1 19 10 15 ar 20 11 13 2 21 12 14 1 22 13 25 1 23 13 14 1 24 15 16 ar 25 16 26 1 26 16 17 ar 27 18 19 2 28 18 20 1 @MOLECULE ZINC01238583 17 16 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> -0.1445 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.2410 4 C4 2.1536 0.0321 -1.2676 C.3 1 <0> -0.1392 5 C5 0.7382 -1.9693 -1.2649 C.1 1 <0> -0.2242 6 C6 0.7541 -3.1432 -1.2713 C.1 1 <0> -0.1758 7 O1 0.0271 -0.0241 -2.4145 O.3 1 <0> -0.5466 8 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0605 9 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0633 10 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0574 11 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0754 12 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0680 13 H6 2.6808 -0.3290 -0.3846 H 1 <0> 0.0738 14 H7 2.6638 -0.3194 -2.1644 H 1 <0> 0.0660 15 H8 2.1388 1.1220 -1.2617 H 1 <0> 0.0770 16 H9 0.7683 -4.1931 -1.2771 H 1 <0> 0.2199 17 H10 -0.8911 -0.3216 -2.4734 H 1 <0> 0.3800 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 13 1 12 4 14 1 13 4 15 1 14 5 6 3 15 6 16 1 16 7 17 1 @MOLECULE ZINC01238584 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> -0.1440 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.2410 4 C4 0.0531 0.1104 -2.4933 C.3 1 <0> -0.1397 5 C5 0.6337 -1.9654 -1.3259 C.1 1 <0> -0.2242 6 C6 0.5662 -3.1362 -1.3810 C.1 1 <0> -0.1758 7 O1 2.0903 -0.1010 -1.2105 O.3 1 <0> -0.5471 8 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0632 9 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0613 10 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0575 11 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0685 12 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0749 13 H6 0.1157 1.1974 -2.4422 H 1 <0> 0.0778 14 H7 0.5633 -0.2411 -3.3901 H 1 <0> 0.0658 15 H8 -0.9935 -0.1920 -2.5286 H 1 <0> 0.0739 16 H9 0.5059 -4.1833 -1.4302 H 1 <0> 0.2199 17 H10 2.5754 -0.4509 -0.4506 H 1 <0> 0.3801 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 1 10 1 5 2 3 1 6 2 11 1 7 2 12 1 8 3 4 1 9 3 5 1 10 3 7 1 11 4 13 1 12 4 14 1 13 4 15 1 14 5 6 3 15 6 16 1 16 7 17 1 @MOLECULE ZINC03916973 69 72 0 0 0 SMALL USER_CHARGES 2,2-dimethylpropanoyloxymethyl (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(Z)-2-(4-methylthiazol-5-yl)vinyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate @ATOM 1 C1 -2.3993 -1.0873 5.1062 C.3 1 <0> -0.0854 2 C2 -2.3235 0.2523 4.4202 C.2 1 <0> 0.0860 3 C3 -1.6456 0.4083 3.2152 C.2 1 <0> -0.1944 4 S1 -1.8970 2.1539 2.9250 S.3 1 <0> 0.0982 5 C4 -2.8353 2.4874 4.3475 C.2 1 <0> 0.0422 6 N1 -2.8935 1.3122 4.9360 N.2 1 <0> -0.5029 7 C5 -0.9460 -0.5481 2.4384 C.2 1 <0> -0.0028 8 C6 -0.3492 -0.1742 1.2761 C.2 1 <0> -0.1266 9 C7 -0.5467 1.1224 0.7698 C.2 1 <0> -0.0592 10 C8 -1.7678 1.3778 0.2390 C.2 1 <0> 0.1287 11 N2 -2.0777 2.6688 -0.2106 N.am 1 <0> -0.5601 12 C9 -1.1262 3.7597 -0.5522 C.3 1 <0> 0.1250 13 H1 -0.6821 3.6828 -1.5446 H 1 <0> 0.1528 14 C10 -2.2486 4.7756 -0.4436 C.3 1 <0> 0.1383 15 H2 -2.4067 5.3691 -1.3441 H 1 <0> 0.1656 16 C11 -3.0975 3.5061 -0.3618 C.2 1 <0> 0.5168 17 O1 -4.2954 3.3244 -0.4224 O.2 1 <0> -0.4408 18 N3 -2.2238 5.5749 0.7838 N.am 1 <0> -0.6824 19 C12 -2.7968 6.7947 0.8054 C.2 1 <0> 0.5418 20 O2 -3.2640 7.2645 -0.2132 O.2 1 <0> -0.4974 21 C13 -2.8571 7.5627 2.0713 C.2 1 <0> 0.1693 22 N4 -3.5239 8.6807 2.1237 N.2 1 <0> -0.2671 23 O3 -4.2801 9.1072 1.0051 O.3 1 <0> -0.1813 24 C14 -4.9595 10.3489 1.2021 C.3 1 <0> 0.0312 25 C15 -2.1604 7.0602 3.2749 C.2 1 <0> 0.1245 26 C16 -2.3073 7.6978 4.4778 C.2 1 <0> -0.1732 27 S2 -1.2744 6.6797 5.5233 S.3 1 <0> 0.0327 28 C17 -0.7486 5.5238 4.2658 C.2 1 <0> 0.3971 29 N5 -1.3775 5.9846 3.2013 N.2 1 <0> -0.5782 30 N6 0.0961 4.4324 4.3789 N.pl3 1 <0> -0.7896 31 S3 0.1019 3.7987 0.7968 S.3 1 <0> -0.1872 32 C18 0.6157 2.0554 0.8747 C.3 1 <0> -0.0548 33 C19 -2.7313 0.3417 0.1434 C.2 1 <0> 0.4965 34 O4 -3.8180 0.5655 -0.3569 O.2 1 <0> -0.4526 35 O5 -2.4432 -0.8930 0.6073 O.3 1 <0> -0.3229 36 C20 -3.4605 -1.8882 0.4784 C.3 1 <0> 0.2178 37 O6 -3.5410 -2.3218 -0.9050 O.3 1 <0> -0.3550 38 C21 -2.5671 -3.1328 -1.3470 C.2 1 <0> 0.4706 39 O7 -1.6768 -3.4693 -0.6026 O.2 1 <0> -0.4932 40 C22 -2.5840 -3.6237 -2.7717 C.3 1 <0> -0.0581 41 C23 -1.3718 -4.5250 -3.0150 C.3 1 <0> -0.1336 42 C24 -3.8679 -4.4172 -3.0225 C.3 1 <0> -0.1442 43 C25 -2.5295 -2.4275 -3.7240 C.3 1 <0> -0.1432 44 H3 -1.5537 -1.1962 5.7853 H 1 <0> 0.0793 45 H4 -3.3295 -1.1545 5.6705 H 1 <0> 0.0773 46 H5 -2.3696 -1.8804 4.3590 H 1 <0> 0.0748 47 H6 -3.2607 3.4260 4.6707 H 1 <0> 0.2087 48 H7 -0.8871 -1.5742 2.7699 H 1 <0> 0.1496 49 H8 0.2769 -0.8731 0.7413 H 1 <0> 0.1488 50 H9 -1.7951 5.2264 1.5811 H 1 <0> 0.4304 51 H10 -5.6497 10.2563 2.0406 H 1 <0> 0.0548 52 H11 -4.2315 11.1315 1.4155 H 1 <0> 0.0553 53 H12 -5.5155 10.6059 0.3005 H 1 <0> 0.1058 54 H13 -2.8882 8.5735 4.7267 H 1 <0> 0.2077 55 H14 0.2931 3.8888 3.6000 H 1 <0> 0.4159 56 H15 0.4908 4.2114 5.2369 H 1 <0> 0.4240 57 H16 1.1274 1.8789 1.8208 H 1 <0> 0.1350 58 H17 1.3065 1.8541 0.0559 H 1 <0> 0.1221 59 H18 -3.2174 -2.7405 1.1128 H 1 <0> 0.1274 60 H19 -4.4193 -1.4694 0.7843 H 1 <0> 0.1199 61 H20 -1.4106 -5.3772 -2.3366 H 1 <0> 0.0658 62 H21 -1.3841 -4.8801 -4.0455 H 1 <0> 0.0721 63 H22 -0.4571 -3.9597 -2.8364 H 1 <0> 0.0646 64 H23 -4.7315 -3.7751 -2.8491 H 1 <0> 0.0705 65 H24 -3.8802 -4.7723 -4.0530 H 1 <0> 0.0752 66 H25 -3.9068 -5.2694 -2.3440 H 1 <0> 0.0621 67 H26 -1.6148 -1.8622 -3.5454 H 1 <0> 0.0587 68 H27 -2.5418 -2.7826 -4.7545 H 1 <0> 0.0757 69 H28 -3.3931 -1.7854 -3.5507 H 1 <0> 0.0696 @BOND 1 1 2 1 2 1 44 1 3 1 45 1 4 1 46 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 47 1 12 7 8 2 13 7 48 1 14 8 9 1 15 8 49 1 16 9 32 1 17 9 10 2 18 10 11 1 19 10 33 1 20 11 16 am 21 11 12 1 22 12 13 1 23 12 14 1 24 12 31 1 25 14 15 1 26 14 16 1 27 14 18 1 28 16 17 2 29 18 19 am 30 18 50 1 31 19 20 2 32 19 21 1 33 21 22 2 34 21 25 1 35 22 23 1 36 23 24 1 37 24 51 1 38 24 52 1 39 24 53 1 40 25 29 1 41 25 26 2 42 26 27 1 43 26 54 1 44 27 28 1 45 28 29 2 46 28 30 1 47 30 55 1 48 30 56 1 49 31 32 1 50 32 57 1 51 32 58 1 52 33 34 2 53 33 35 1 54 35 36 1 55 36 37 1 56 36 59 1 57 36 60 1 58 37 38 1 59 38 39 2 60 38 40 1 61 40 41 1 62 40 42 1 63 40 43 1 64 41 61 1 65 41 62 1 66 41 63 1 67 42 64 1 68 42 65 1 69 42 66 1 70 43 67 1 71 43 68 1 72 43 69 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 ZINC03920673 63 66 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -2.4509 2.7262 2.1456 C.3 1 <0> -0.1529 2 C2 -2.1626 1.2312 2.2971 C.3 1 <0> 0.0738 3 O1 -3.2586 0.4792 1.7726 O.3 1 <0> -0.3198 4 C3 -3.1624 -0.8615 1.8298 C.2 1 <0> 0.5970 5 O2 -2.1754 -1.3793 2.3118 O.2 1 <0> -0.5276 6 O3 -4.1597 -1.6284 1.3532 O.3 1 <0> -0.2989 7 C4 -3.9905 -3.0443 1.4464 C.3 1 <0> 0.1642 8 C5 -2.7909 -3.4998 0.5785 C.3 1 <0> -0.1335 9 C6 -3.3777 -4.4045 -0.5393 C.3 1 <0> -0.1144 10 C7 -4.8333 -3.9339 -0.6330 C.3 1 <0> -0.0823 11 H1 -4.8899 -2.9772 -1.1522 H 1 <0> 0.0872 12 C8 -5.2047 -3.7610 0.8643 C.3 1 <0> -0.0420 13 C9 -6.5214 -3.0101 0.9153 C.3 1 <0> -0.1331 14 C10 -7.5852 -3.9159 0.2748 C.3 1 <0> 0.1110 15 H2 -8.5401 -3.3903 0.2642 H 1 <0> 0.0653 16 C11 -7.2122 -4.2995 -1.1540 C.3 1 <0> -0.0560 17 H3 -7.2202 -3.4064 -1.7788 H 1 <0> 0.0872 18 C12 -5.8092 -4.9234 -1.2432 C.3 1 <0> -0.0780 19 H4 -5.7930 -5.8537 -0.6754 H 1 <0> 0.1010 20 C13 -5.4404 -5.1828 -2.7052 C.3 1 <0> -0.1126 21 C14 -6.4042 -6.2108 -3.3063 C.3 1 <0> -0.0952 22 C15 -7.8201 -5.7034 -3.1078 C.2 1 <0> -0.0299 23 C16 -8.6351 -5.6471 -4.1519 C.2 1 <0> -0.2299 24 C17 -10.0085 -5.1416 -4.0025 C.2 1 <0> 0.4073 25 O4 -10.7720 -5.1250 -4.9498 O.2 1 <0> -0.4599 26 C18 -10.4385 -4.6564 -2.6801 C.2 1 <0> -0.2175 27 C19 -9.6102 -4.7285 -1.6500 C.2 1 <0> -0.0668 28 C20 -8.2375 -5.3009 -1.6937 C.3 1 <0> -0.0044 29 C21 -8.2054 -6.5341 -0.7886 C.3 1 <0> -0.1321 30 O5 -7.7166 -5.1051 1.0562 O.3 1 <0> -0.5468 31 C22 -5.3610 -5.1336 1.5218 C.3 1 <0> -0.1664 32 C23 -3.7828 -3.4511 2.8825 C.2 1 <0> 0.4621 33 O6 -3.0236 -4.3517 3.1514 O.2 1 <0> -0.4629 34 O7 -4.4413 -2.8131 3.8627 O.3 1 <0> -0.3366 35 C24 -4.1963 -3.2510 5.2007 C.3 1 <0> 0.1321 36 Cl1 -2.5799 -2.6615 5.7396 Cl 1 <0> -0.1642 37 H5 -1.6148 3.2998 2.5458 H 1 <0> 0.0883 38 H6 -2.5838 2.9655 1.0906 H 1 <0> 0.0704 39 H7 -3.3594 2.9783 2.6926 H 1 <0> 0.0705 40 H8 -1.2541 0.9792 1.7501 H 1 <0> 0.0749 41 H9 -2.0296 0.9919 3.3522 H 1 <0> 0.0753 42 H10 -2.2974 -2.6334 0.1381 H 1 <0> 0.0855 43 H11 -2.0838 -4.0656 1.1851 H 1 <0> 0.1033 44 H12 -2.8573 -4.2386 -1.4826 H 1 <0> 0.0813 45 H13 -3.3296 -5.4545 -0.2506 H 1 <0> 0.0810 46 H14 -6.7884 -2.7986 1.9507 H 1 <0> 0.0773 47 H15 -6.4399 -2.0792 0.3542 H 1 <0> 0.0880 48 H16 -5.5074 -4.2511 -3.2669 H 1 <0> 0.0685 49 H17 -4.4214 -5.5658 -2.7597 H 1 <0> 0.0769 50 H18 -6.2009 -6.3272 -4.3709 H 1 <0> 0.0803 51 H19 -6.2823 -7.1688 -2.8009 H 1 <0> 0.0865 52 H20 -8.2876 -5.9749 -5.1206 H 1 <0> 0.1360 53 H21 -11.4278 -4.2428 -2.5510 H 1 <0> 0.1382 54 H22 -9.9545 -4.3574 -0.6960 H 1 <0> 0.1231 55 H23 -8.7713 -6.3321 0.1208 H 1 <0> 0.0959 56 H24 -8.6492 -7.3808 -1.3123 H 1 <0> 0.0451 57 H25 -7.1727 -6.7679 -0.5296 H 1 <0> 0.0728 58 H26 -7.9848 -4.9467 1.9716 H 1 <0> 0.3705 59 H27 -5.8015 -5.0143 2.5117 H 1 <0> 0.0524 60 H28 -6.0100 -5.7586 0.9083 H 1 <0> 0.1244 61 H29 -4.3830 -5.6059 1.6139 H 1 <0> 0.0576 62 H30 -4.9670 -2.8523 5.8604 H 1 <0> 0.1449 63 H31 -4.2160 -4.3403 5.2358 H 1 <0> 0.1067 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 40 1 7 2 41 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 7 1 12 7 12 1 13 7 8 1 14 7 32 1 15 8 9 1 16 8 42 1 17 8 43 1 18 9 10 1 19 9 44 1 20 9 45 1 21 10 11 1 22 10 18 1 23 10 12 1 24 12 13 1 25 12 31 1 26 13 14 1 27 13 46 1 28 13 47 1 29 14 15 1 30 14 16 1 31 14 30 1 32 16 17 1 33 16 28 1 34 16 18 1 35 18 19 1 36 18 20 1 37 20 21 1 38 20 48 1 39 20 49 1 40 21 22 1 41 21 50 1 42 21 51 1 43 22 28 1 44 22 23 2 45 23 24 1 46 23 52 1 47 24 25 2 48 24 26 1 49 26 27 2 50 26 53 1 51 27 28 1 52 27 54 1 53 28 29 1 54 29 55 1 55 29 56 1 56 29 57 1 57 30 58 1 58 31 59 1 59 31 60 1 60 31 61 1 61 32 33 2 62 32 34 1 63 34 35 1 64 35 36 1 65 35 62 1 66 35 63 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 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 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 ZINC05514900 31 31 0 0 0 SMALL USER_CHARGES 5-butyl-5-ethyl-hexahydropyrimidine-2,4,6-trione @ATOM 1 C1 -0.0366 1.0992 -2.4903 C.3 1 <0> -0.1560 2 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1216 3 C3 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1319 4 C4 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1065 5 C5 0.0111 1.0724 2.5063 C.3 1 <0> -0.1160 6 C6 1.3706 1.7441 2.5521 C.2 1 <0> 0.5478 7 O1 1.4744 2.9516 2.5849 O.2 1 <0> -0.4670 8 N1 2.4604 0.9475 2.5545 N.am 1 <0> -0.6845 9 C7 2.3629 -0.3863 2.5186 C.2 1 <0> 0.7197 10 O2 3.3953 -1.0267 2.5241 O.2 1 <0> -0.5308 11 N2 1.2115 -1.0665 2.4765 N.am 1 <0> -0.6851 12 C8 0.0137 -0.4441 2.4674 C.2 1 <0> 0.5463 13 O3 -1.0217 -1.0737 2.4299 O.2 1 <0> -0.4672 14 C9 -0.7761 1.5156 3.7411 C.3 1 <0> -0.1096 15 C10 -0.0638 1.0252 5.0032 C.3 1 <0> -0.1669 16 H1 -0.5686 1.4636 -3.3815 H 1 <0> 0.0586 17 H2 -0.0218 -0.0007 -2.4963 H 1 <0> 0.0544 18 H3 0.9954 1.4799 -2.4981 H 1 <0> 0.0542 19 H4 -0.7675 2.6926 -1.2255 H 1 <0> 0.0671 20 H5 -1.7847 1.2121 -1.2237 H 1 <0> 0.0674 21 H6 0.0022 -0.0141 0.0019 H 1 <0> 0.0622 22 H7 1.0193 1.4665 0.0002 H 1 <0> 0.0610 23 H8 -0.7437 2.6791 1.2728 H 1 <0> 0.0970 24 H9 -1.7608 1.1985 1.2746 H 1 <0> 0.0972 25 H10 3.4662 1.3916 2.5867 H 1 <0> 0.4649 26 H11 1.2230 -2.1661 2.4481 H 1 <0> 0.4649 27 H12 -0.8411 2.6135 3.7599 H 1 <0> 0.0968 28 H13 -1.7893 1.0890 3.7027 H 1 <0> 0.0968 29 H14 -0.6298 1.3439 5.8909 H 1 <0> 0.0771 30 H15 0.9493 1.4519 5.0416 H 1 <0> 0.0549 31 H16 0.0012 -0.0727 4.9844 H 1 <0> 0.0550 @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 12 1 15 5 6 1 16 5 14 1 17 6 7 2 18 6 8 am 19 8 9 am 20 8 25 1 21 9 10 2 22 9 11 am 23 11 12 am 24 11 26 1 25 12 13 2 26 14 15 1 27 14 27 1 28 14 28 1 29 15 29 1 30 15 30 1 31 15 31 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 ZINC01532585 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1193 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1076 3 C3 0.0055 -0.6709 -1.1857 C.ar 1 <0> -0.0096 4 C4 0.0245 -2.0794 -1.2010 C.ar 1 <0> 0.0163 5 C5 0.0399 -2.7830 0.0248 C.ar 1 <0> 0.1773 6 C6 0.0360 -2.0753 1.2236 C.ar 1 <0> -0.1702 7 C7 0.0229 -0.6981 1.2072 C.ar 1 <0> 0.0118 8 C8 0.0249 0.0638 2.5074 C.3 1 <0> -0.1314 9 N1 0.0577 -4.1618 0.0359 N.pl3 1 <0> -0.4378 10 C9 0.0606 -4.8214 -1.1563 C.2 1 <0> 0.4552 11 N2 0.0765 -6.1417 -1.2331 N.2 1 <0> -0.5927 12 C10 0.0788 -6.7708 -2.4056 C.2 1 <0> 0.6843 13 O1 0.0937 -7.9892 -2.4003 O.2 1 <0> -0.5074 14 N3 0.0651 -6.1474 -3.5924 N.am 1 <0> -0.6817 15 H1 0.0672 -6.6747 -4.4065 H 1 <0> 0.4276 16 C11 0.0480 -4.7969 -3.6768 C.2 1 <0> 0.5860 17 O2 0.0361 -4.2291 -4.7517 O.2 1 <0> -0.4582 18 C12 0.0451 -4.0410 -2.4046 C.2 1 <0> 0.0297 19 N4 0.0273 -2.7330 -2.3704 N.2 1 <0> -0.3005 20 C13 0.0735 -4.9006 1.3009 C.3 1 <0> 0.0605 21 C14 -1.3633 -5.1763 1.7485 C.3 1 <0> 0.0721 22 H2 -1.9142 -4.2372 1.8005 H 1 <0> 0.1043 23 C15 -1.3497 -5.8367 3.1286 C.3 1 <0> 0.0502 24 H3 -0.7988 -6.7758 3.0765 H 1 <0> 0.1124 25 C16 -2.7865 -6.1125 3.5762 C.3 1 <0> 0.0871 26 H4 -3.3374 -5.1734 3.6282 H 1 <0> 0.1049 27 C17 -2.7729 -6.7729 4.9562 C.3 1 <0> 0.0448 28 O3 -4.1143 -6.9244 5.4250 O.3 1 <0> -0.5648 29 O4 -3.4190 -6.9843 2.6371 O.3 1 <0> -0.5267 30 O5 -0.7172 -4.9649 4.0677 O.3 1 <0> -0.5471 31 O6 -1.9958 -6.0481 0.8094 O.3 1 <0> -0.5229 32 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0792 33 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0755 34 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0765 35 H8 -0.0067 -0.1204 -2.1147 H 1 <0> 0.1550 36 H9 0.0477 -2.6050 2.1647 H 1 <0> 0.1475 37 H10 -1.0022 0.2336 2.8306 H 1 <0> 0.0885 38 H11 0.5538 -0.5132 3.2659 H 1 <0> 0.0788 39 H12 0.5244 1.0223 2.3661 H 1 <0> 0.0838 40 H13 0.5989 -5.8456 1.1631 H 1 <0> 0.1217 41 H14 0.5836 -4.3087 2.0609 H 1 <0> 0.1174 42 H15 -2.2999 -7.7524 4.8857 H 1 <0> 0.0490 43 H16 -2.2131 -6.1484 5.6524 H 1 <0> 0.0622 44 H17 -4.1820 -7.3374 6.2968 H 1 <0> 0.3821 45 H18 -2.9813 -7.8410 2.5392 H 1 <0> 0.3720 46 H19 -1.1550 -4.1082 4.1656 H 1 <0> 0.3805 47 H20 -1.5580 -6.9048 0.7115 H 1 <0> 0.3836 @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 ZINC01532561 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> 0.0383 3 H1 1.9348 1.6259 0.9019 H 1 <0> 0.0806 4 C3 2.1472 1.4060 -1.2327 C.3 1 <0> 0.1228 5 H2 1.6615 1.7737 -2.1366 H 1 <0> 0.0736 6 C4 2.0910 -0.1245 -1.2072 C.3 1 <0> 0.0986 7 H3 2.6199 -0.4939 -0.3286 H 1 <0> 0.0809 8 C5 0.6283 -0.5728 -1.1498 C.3 1 <0> 0.2392 9 H4 0.1098 -0.2376 -2.0481 H 1 <0> 0.0675 10 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3984 11 O2 0.5695 -1.9983 -1.0694 O.3 1 <0> -0.5409 12 O3 2.7051 -0.6447 -2.3881 O.3 1 <0> -0.5438 13 O4 3.5097 1.8364 -1.2134 O.3 1 <0> -0.5466 14 O5 1.4026 3.3814 -0.0501 O.3 1 <0> -0.5564 15 H5 -0.5272 1.7765 0.9068 H 1 <0> 0.1098 16 H6 -0.5442 1.7861 -0.8733 H 1 <0> 0.0682 17 H7 -0.3291 -2.3533 -1.0297 H 1 <0> 0.3964 18 H8 2.7051 -1.6104 -2.4386 H 1 <0> 0.3904 19 H9 3.6189 2.7972 -1.2218 H 1 <0> 0.3892 20 H10 0.9525 3.7954 0.6989 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 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 ZINC03927870 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3595 0.0095 C.2 1 <0> 0.3094 2 N1 1.2004 1.8202 0.0004 N.2 1 <0> -0.4717 3 C2 2.0746 0.7848 -0.0135 C.ar 1 <0> -0.1027 4 C3 3.4758 0.6755 -0.0279 C.ar 1 <0> 0.5343 5 N2 4.0170 -0.5380 -0.0400 N.ar 1 <0> -0.6103 6 C4 3.2621 -1.6244 -0.0386 C.ar 1 <0> 0.5492 7 N3 1.9447 -1.5690 -0.0253 N.ar 1 <0> -0.5684 8 C5 1.3163 -0.3974 -0.0126 C.ar 1 <0> 0.3264 9 N4 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4438 10 C6 -1.1670 -0.8869 0.0089 C.3 1 <0> 0.3038 11 H1 -0.9749 -1.7745 -0.5939 H 1 <0> 0.1220 12 C7 -1.5297 -1.2878 1.4560 C.3 1 <0> 0.0357 13 H2 -1.1286 -2.2737 1.6911 H 1 <0> 0.0902 14 C8 -3.0745 -1.3163 1.4617 C.3 1 <0> 0.0452 15 H3 -3.4673 -0.5878 2.1709 H 1 <0> 0.0946 16 C9 -3.4624 -0.9293 0.0174 C.3 1 <0> 0.0905 17 H4 -3.6242 -1.8235 -0.5846 H 1 <0> 0.0974 18 O1 -2.3293 -0.1859 -0.4847 O.3 1 <0> -0.3345 19 C10 -4.7182 -0.0552 0.0192 C.3 1 <0> 0.1410 20 O2 -5.1265 0.1947 -1.3272 O.3 1 <0> -0.7500 21 P1 -6.4161 1.0827 -1.7019 P.3 1 <0> 2.1253 22 O3 -7.6775 0.5047 -0.9744 O.2 1 <0> -1.1871 23 O4 -6.1819 2.5627 -1.2445 O.3 1 <0> -1.1840 24 O5 -6.6439 1.0449 -3.2515 O.3 1 <0> -1.1647 25 O6 -3.5499 -2.6266 1.7767 O.3 1 <0> -0.5430 26 O7 -1.0407 -0.3158 2.3823 O.3 1 <0> -0.5435 27 F1 3.8626 -2.8345 -0.0517 F 1 <0> -0.0789 28 N5 4.2737 1.8060 -0.0299 N.pl3 1 <0> -0.8128 29 H5 -0.9091 1.9671 0.0254 H 1 <0> 0.2316 30 H6 -5.5181 -0.5695 0.5519 H 1 <0> 0.0619 31 H7 -4.5015 0.8911 0.5147 H 1 <0> 0.0461 32 H8 -3.2833 -2.9421 2.6511 H 1 <0> 0.3764 33 H9 -1.2406 -0.5178 3.3066 H 1 <0> 0.3817 34 H10 3.8670 2.6866 -0.0213 H 1 <0> 0.4235 35 H11 5.2396 1.7179 -0.0399 H 1 <0> 0.4092 @BOND 1 1 9 1 2 1 2 2 3 1 29 1 4 2 3 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 4 28 1 9 5 6 ar 10 6 7 ar 11 6 27 1 12 7 8 ar 13 8 9 1 14 9 10 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 28 34 1 37 28 35 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 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 ZINC04468780 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2601 -3.5083 0.0622 C.3 1 <0> -0.1444 2 C2 1.1579 -2.4828 -0.0060 C.2 1 <0> 0.4509 3 O1 1.4296 -1.3075 -0.0745 O.2 1 <0> -0.5036 4 O2 -0.1257 -2.8751 0.0094 O.3 1 <0> -0.3743 5 C3 -1.1184 -1.8494 -0.0581 C.3 1 <0> 0.1395 6 C4 -2.4847 -2.4782 -0.1523 C.2 1 <0> -0.1899 7 C5 -3.5001 -1.6397 -0.2990 C.2 1 <0> 0.1027 8 N1 -4.8127 -2.1207 -0.4449 N.am 1 <0> -0.5497 9 C6 -5.3061 -3.4858 -0.1263 C.3 1 <0> 0.1223 10 H1 -5.5813 -3.6572 0.9144 H 1 <0> 0.1408 11 C7 -6.4603 -3.1785 -1.0561 C.3 1 <0> 0.1192 12 H2 -7.4425 -3.3665 -0.6223 H 1 <0> 0.1464 13 C8 -5.9932 -1.7548 -0.9225 C.2 1 <0> 0.5280 14 O3 -6.5033 -0.6805 -1.1612 O.2 1 <0> -0.4391 15 N2 -6.3080 -3.7369 -2.4019 N.am 1 <0> -0.6741 16 C9 -7.3976 -3.9916 -3.1531 C.2 1 <0> 0.5371 17 O4 -8.5081 -3.8436 -2.6826 O.2 1 <0> -0.5093 18 C10 -7.2414 -4.4520 -4.5529 C.2 1 <0> 0.1767 19 N3 -8.2886 -4.5792 -5.3176 N.2 1 <0> -0.2763 20 O5 -9.5613 -4.1730 -4.8484 O.3 1 <0> -0.1828 21 C11 -10.6179 -4.3696 -5.7902 C.3 1 <0> 0.0332 22 C12 -5.8970 -4.7671 -5.0819 C.2 1 <0> 0.1324 23 C13 -5.7266 -5.0695 -6.4066 C.2 1 <0> -0.1822 24 S1 -3.9615 -5.3488 -6.4607 S.3 1 <0> 0.0118 25 C14 -3.6299 -5.0383 -4.7323 C.2 1 <0> 0.4095 26 N4 -4.8355 -4.7549 -4.2769 N.2 1 <0> -0.5727 27 N5 -2.4247 -5.0795 -4.0515 N.pl3 1 <0> -0.7865 28 S2 -4.0502 -4.6437 -0.7699 S.3 1 <0> -0.2284 29 C15 -2.5251 -3.9702 -0.0744 C.3 1 <0> -0.0253 30 C16 -3.2509 -0.1891 -0.3089 C.2 1 <0> 0.5142 31 O6 -2.1036 0.2348 -0.2768 O.co2 1 <0> -0.6587 32 O7 -4.1910 0.5929 -0.3493 O.co2 1 <0> -0.6466 33 H3 3.2266 -3.0050 0.0382 H 1 <0> 0.0958 34 H4 2.1698 -4.0777 0.9872 H 1 <0> 0.0948 35 H5 2.1810 -4.1838 -0.7896 H 1 <0> 0.0942 36 H6 -1.0638 -1.2314 0.8381 H 1 <0> 0.0877 37 H7 -0.9419 -1.2303 -0.9376 H 1 <0> 0.1033 38 H8 -5.4229 -3.9234 -2.7523 H 1 <0> 0.4317 39 H9 -11.5594 -4.0340 -5.3554 H 1 <0> 0.1022 40 H10 -10.4103 -3.7966 -6.6940 H 1 <0> 0.0520 41 H11 -10.6899 -5.4282 -6.0397 H 1 <0> 0.0516 42 H12 -6.4572 -5.1245 -7.2000 H 1 <0> 0.2052 43 H13 -1.6078 -5.3023 -4.5246 H 1 <0> 0.4224 44 H14 -2.3975 -4.8856 -3.1014 H 1 <0> 0.4215 45 H15 -1.6719 -4.3774 -0.6170 H 1 <0> 0.1236 46 H16 -2.4573 -4.2733 0.9704 H 1 <0> 0.0932 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 36 1 10 5 37 1 11 6 29 1 12 6 7 2 13 7 8 1 14 7 30 1 15 8 13 am 16 8 9 1 17 9 10 1 18 9 11 1 19 9 28 1 20 11 12 1 21 11 13 1 22 11 15 1 23 13 14 2 24 15 16 am 25 15 38 1 26 16 17 2 27 16 18 1 28 18 19 2 29 18 22 1 30 19 20 1 31 20 21 1 32 21 39 1 33 21 40 1 34 21 41 1 35 22 26 1 36 22 23 2 37 23 24 1 38 23 42 1 39 24 25 1 40 25 26 2 41 25 27 1 42 27 43 1 43 27 44 1 44 28 29 1 45 29 45 1 46 29 46 1 47 30 31 2 48 30 32 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 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 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 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 ZINC03930376 66 67 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1368 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0565 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1448 4 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1450 5 C5 0.7074 -0.4901 -1.2379 C.2 1 <0> 0.4693 6 O1 1.1483 0.3055 -2.0332 O.2 1 <0> -0.4836 7 O2 0.8459 -1.8068 -1.4587 O.3 1 <0> -0.3289 8 C6 1.5252 -2.1962 -2.6541 C.3 1 <0> 0.2816 9 O3 2.9288 -1.9787 -2.4968 O.3 1 <0> -0.7629 10 P1 4.0019 -2.3082 -3.6509 P.3 1 <0> 2.3782 11 O4 3.6218 -1.6012 -4.8944 O.2 1 <0> -0.9990 12 C7 5.6555 -1.7554 -3.1188 C.3 1 <0> -0.5242 13 O5 6.6080 -2.0478 -4.1432 O.3 1 <0> -0.3442 14 C8 6.5391 -1.1700 -5.2687 C.3 1 <0> 0.0067 15 C9 7.5980 -1.5744 -6.2964 C.3 1 <0> 0.1204 16 N1 7.5273 -0.6744 -7.4503 N.pl3 1 <0> -0.4694 17 C10 6.8348 -0.8945 -8.6036 C.2 1 <0> 0.2583 18 N2 6.9914 0.1109 -9.4150 N.2 1 <0> -0.4597 19 C11 7.7922 1.0373 -8.8357 C.ar 1 <0> -0.1095 20 C12 8.1413 0.5471 -7.5659 C.ar 1 <0> 0.3008 21 N3 8.9269 1.2802 -6.7840 N.ar 1 <0> -0.5611 22 C13 9.3716 2.4513 -7.1886 C.ar 1 <0> 0.3648 23 N4 9.0682 2.9547 -8.3711 N.ar 1 <0> -0.5925 24 C14 8.2961 2.2900 -9.2246 C.ar 1 <0> 0.5096 25 N5 7.9827 2.8263 -10.4613 N.pl3 1 <0> -0.8169 26 O6 4.0280 -3.8949 -3.9223 O.3 1 <0> -0.7545 27 C15 2.9113 -4.6125 -4.4516 C.3 1 <0> 0.2799 28 O7 3.2489 -5.9956 -4.5747 O.3 1 <0> -0.3244 29 C16 3.2890 -6.7162 -3.4429 C.2 1 <0> 0.4723 30 O8 3.0457 -6.1901 -2.3828 O.2 1 <0> -0.4937 31 C17 3.6377 -8.1814 -3.4945 C.3 1 <0> -0.0569 32 C18 3.6129 -8.7617 -2.0791 C.3 1 <0> -0.1365 33 C19 2.6181 -8.9179 -4.3656 C.3 1 <0> -0.1453 34 C20 5.0361 -8.3521 -4.0913 C.3 1 <0> -0.1450 35 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0655 36 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0673 37 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0741 38 H4 0.2319 -0.1594 2.1383 H 1 <0> 0.0763 39 H5 0.7568 -1.6008 1.2356 H 1 <0> 0.0716 40 H6 1.7647 -0.1336 1.2338 H 1 <0> 0.0617 41 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0636 42 H8 -1.4185 -1.6235 0.0069 H 1 <0> 0.0713 43 H9 -1.9435 -0.1821 0.9097 H 1 <0> 0.0764 44 H10 1.3408 -3.2527 -2.8490 H 1 <0> 0.1105 45 H11 1.1570 -1.6027 -3.4910 H 1 <0> 0.0950 46 H12 5.6378 -0.6811 -2.9351 H 1 <0> 0.1091 47 H13 5.9355 -2.2761 -2.2031 H 1 <0> 0.1266 48 H14 5.5497 -1.2363 -5.7211 H 1 <0> 0.1035 49 H15 6.7217 -0.1461 -4.9426 H 1 <0> 0.0645 50 H16 8.5874 -1.5081 -5.8440 H 1 <0> 0.1047 51 H17 7.4154 -2.5983 -6.6225 H 1 <0> 0.1123 52 H18 6.2435 -1.7736 -8.8132 H 1 <0> 0.2269 53 H19 10.0082 3.0219 -6.5286 H 1 <0> 0.2046 54 H20 7.4090 2.3365 -11.0711 H 1 <0> 0.4194 55 H21 8.3367 3.6921 -10.7183 H 1 <0> 0.4108 56 H22 2.0591 -4.5049 -3.7805 H 1 <0> 0.0675 57 H23 2.6542 -4.2125 -5.4324 H 1 <0> 0.1370 58 H24 2.6166 -8.6400 -1.6539 H 1 <0> 0.0663 59 H25 3.8651 -9.8215 -2.1164 H 1 <0> 0.0742 60 H26 4.3393 -8.2370 -1.4585 H 1 <0> 0.0654 61 H27 2.6357 -8.5045 -5.3740 H 1 <0> 0.0725 62 H28 2.8702 -9.9777 -4.4029 H 1 <0> 0.0766 63 H29 1.6218 -8.7962 -3.9405 H 1 <0> 0.0628 64 H30 5.7625 -7.8275 -3.4707 H 1 <0> 0.0624 65 H31 5.2883 -9.4119 -4.1286 H 1 <0> 0.0761 66 H32 5.0538 -7.9387 -5.0997 H 1 <0> 0.0728 @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 5 1 8 3 38 1 9 3 39 1 10 3 40 1 11 4 41 1 12 4 42 1 13 4 43 1 14 5 6 2 15 5 7 1 16 7 8 1 17 8 9 1 18 8 44 1 19 8 45 1 20 9 10 1 21 10 11 2 22 10 12 1 23 10 26 1 24 12 13 1 25 12 46 1 26 12 47 1 27 13 14 1 28 14 15 1 29 14 48 1 30 14 49 1 31 15 16 1 32 15 50 1 33 15 51 1 34 16 20 1 35 16 17 1 36 17 18 2 37 17 52 1 38 18 19 1 39 19 24 ar 40 19 20 ar 41 20 21 ar 42 21 22 ar 43 22 23 ar 44 22 53 1 45 23 24 ar 46 24 25 1 47 25 54 1 48 25 55 1 49 26 27 1 50 27 28 1 51 27 56 1 52 27 57 1 53 28 29 1 54 29 30 2 55 29 31 1 56 31 32 1 57 31 33 1 58 31 34 1 59 32 58 1 60 32 59 1 61 32 60 1 62 33 61 1 63 33 62 1 64 33 63 1 65 34 64 1 66 34 65 1 67 34 66 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 ZINC03936683 54 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0161 1.3791 0.0139 C.ar 1 <0> -0.1072 2 C2 0.0881 0.1354 0.6081 C.ar 1 <0> -0.1195 3 C3 1.2942 -0.5398 0.5913 C.ar 1 <0> -0.1025 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.1067 5 C5 2.2916 1.2719 -0.6151 C.ar 1 <0> -0.0987 6 C6 1.0859 1.9477 -0.5971 C.ar 1 <0> -0.1176 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.2465 8 H1 4.4779 -0.0690 -0.4769 H 1 <0> 0.1178 9 C8 4.1045 -1.0655 1.3735 C.ar 1 <0> -0.0920 10 C9 4.5143 -0.0380 2.2125 C.ar 1 <0> -0.1011 11 C10 4.8763 -0.3016 3.5174 C.ar 1 <0> -0.1131 12 C11 4.8295 -1.5990 3.9930 C.ar 1 <0> -0.1088 13 C12 4.4268 -2.6211 3.1592 C.ar 1 <0> -0.1180 14 C13 4.0668 -2.3593 1.8427 C.ar 1 <0> -0.0760 15 C14 3.6633 -3.5285 0.9836 C.3 1 <0> -0.0959 16 C15 2.8595 -3.0609 -0.2287 C.3 1 <0> 0.0988 17 N1 3.5762 -1.9293 -0.8374 N.am 1 <0> -0.5753 18 C16 4.0877 -2.0127 -2.0815 C.2 1 <0> 0.6539 19 O1 4.6747 -1.0635 -2.5620 O.2 1 <0> -0.5591 20 O2 3.9482 -3.1478 -2.7920 O.3 1 <0> -0.3491 21 C17 4.5151 -3.1660 -4.1036 C.3 1 <0> 0.0967 22 H2 4.5010 -2.1594 -4.5216 H 1 <0> 0.1228 23 C18 5.9577 -3.6714 -4.0318 C.3 1 <0> -0.0270 24 N2 6.1041 -4.8865 -4.8366 N.4 1 <0> -0.3731 25 C19 5.8050 -4.6120 -6.2441 C.3 1 <0> -0.0108 26 C20 4.3573 -4.1377 -6.3893 C.3 1 <0> -0.1360 27 C21 3.7020 -4.1071 -5.0022 C.3 1 <0> -0.0973 28 C22 3.7681 -5.5203 -4.4080 C.3 1 <0> -0.1345 29 C23 5.2396 -5.9520 -4.3237 C.3 1 <0> -0.0080 30 H3 -0.9595 1.9047 0.0231 H 1 <0> 0.1263 31 H4 -0.7727 -0.3087 1.0858 H 1 <0> 0.1258 32 H5 1.3758 -1.5113 1.0562 H 1 <0> 0.1232 33 H6 3.1526 1.7161 -1.0925 H 1 <0> 0.1247 34 H7 1.0044 2.9193 -1.0616 H 1 <0> 0.1271 35 H8 4.5496 0.9754 1.8408 H 1 <0> 0.1252 36 H9 5.1952 0.5021 4.1646 H 1 <0> 0.1288 37 H10 5.1079 -1.8116 5.0146 H 1 <0> 0.1274 38 H11 4.3905 -3.6338 3.5328 H 1 <0> 0.1247 39 H12 4.5586 -4.0478 0.6415 H 1 <0> 0.0793 40 H13 3.0556 -4.2143 1.5739 H 1 <0> 0.0939 41 H14 2.7730 -3.8739 -0.9496 H 1 <0> 0.0977 42 H15 1.8668 -2.7410 0.0882 H 1 <0> 0.0907 43 H16 6.6298 -2.9023 -4.4126 H 1 <0> 0.1437 44 H17 6.2128 -3.8912 -2.9952 H 1 <0> 0.1372 45 H18 6.4779 -3.8377 -6.6124 H 1 <0> 0.1331 46 H19 5.9481 -5.5210 -6.8282 H 1 <0> 0.1353 47 H20 4.3424 -3.1366 -6.8203 H 1 <0> 0.1049 48 H21 3.8112 -4.8242 -7.0363 H 1 <0> 0.1117 49 H22 2.6711 -3.7610 -5.0768 H 1 <0> 0.1268 50 H23 3.3318 -5.5173 -3.4091 H 1 <0> 0.1060 51 H24 3.2181 -6.2112 -5.0469 H 1 <0> 0.1046 52 H25 5.3858 -6.8540 -4.9180 H 1 <0> 0.1332 53 H26 5.4982 -6.1592 -3.2853 H 1 <0> 0.1301 54 H27 7.0625 -5.1961 -4.7760 H 1 <0> 0.4295 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 2 31 1 6 3 4 ar 7 3 32 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 33 1 12 6 34 1 13 7 8 1 14 7 17 1 15 7 9 1 16 9 14 ar 17 9 10 ar 18 10 11 ar 19 10 35 1 20 11 12 ar 21 11 36 1 22 12 13 ar 23 12 37 1 24 13 14 ar 25 13 38 1 26 14 15 1 27 15 16 1 28 15 39 1 29 15 40 1 30 16 17 1 31 16 41 1 32 16 42 1 33 17 18 am 34 18 19 2 35 18 20 1 36 20 21 1 37 21 22 1 38 21 27 1 39 21 23 1 40 23 24 1 41 23 43 1 42 23 44 1 43 24 29 1 44 24 25 1 45 24 54 1 46 25 26 1 47 25 45 1 48 25 46 1 49 26 27 1 50 26 47 1 51 26 48 1 52 27 28 1 53 27 49 1 54 28 29 1 55 28 50 1 56 28 51 1 57 29 52 1 58 29 53 1 @MOLECULE ZINC01532344 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8873 0.2790 1.7355 C.3 1 <0> -0.0945 2 C2 0.7828 -1.2194 1.8572 C.2 1 <0> 0.1211 3 C3 -0.3722 -1.9444 1.8314 C.2 1 <0> -0.2817 4 C4 0.0100 -3.3567 1.9830 C.2 1 <0> 0.1827 5 N1 1.3148 -3.3887 2.0858 N.2 1 <0> -0.2798 6 O1 1.8056 -2.0656 2.0030 O.3 1 <0> -0.0677 7 C5 -0.9070 -4.5211 2.0140 C.ar 1 <0> -0.0831 8 C6 -1.8510 -4.6973 1.0006 C.ar 1 <0> 0.1539 9 C7 -2.7029 -5.7856 1.0360 C.ar 1 <0> -0.1433 10 C8 -2.6210 -6.6978 2.0722 C.ar 1 <0> -0.0515 11 C9 -1.6878 -6.5284 3.0788 C.ar 1 <0> -0.1241 12 C10 -0.8266 -5.4485 3.0525 C.ar 1 <0> 0.0197 13 Cl1 0.3485 -5.2424 4.3136 Cl 1 <0> -0.0415 14 F1 -1.9321 -3.8064 -0.0118 F 1 <0> -0.1063 15 C11 -1.7383 -1.4153 1.6816 C.2 1 <0> 0.5926 16 O2 -2.2227 -1.2872 0.5734 O.2 1 <0> -0.5020 17 N2 -2.4518 -1.0729 2.7726 N.am 1 <0> -0.7003 18 C12 -3.8108 -0.5465 2.6236 C.3 1 <0> 0.0685 19 H1 -3.9727 -0.0741 1.6547 H 1 <0> 0.1424 20 C13 -4.2540 0.3233 3.8011 C.3 1 <0> 0.1287 21 H2 -3.5338 0.4754 4.6050 H 1 <0> 0.1528 22 N3 -5.2868 -0.7197 3.9811 N.am 1 <0> -0.5210 23 C14 -4.8801 -1.5476 2.9841 C.2 1 <0> 0.5070 24 O3 -5.2273 -2.6302 2.5617 O.2 1 <0> -0.3827 25 C15 -6.6689 -0.2352 3.9736 C.3 1 <0> 0.0136 26 H3 -6.9285 0.1343 4.9657 H 1 <0> 0.1002 27 C16 -6.8206 0.9177 2.9354 C.3 1 <0> 0.0297 28 S1 -5.2095 1.8103 3.2829 S.3 1 <0> -0.3309 29 C17 -8.0326 1.7991 3.2440 C.3 1 <0> -0.1203 30 C18 -6.8670 0.3840 1.5023 C.3 1 <0> -0.1410 31 C19 -7.5937 -1.3659 3.6030 C.2 1 <0> 0.4984 32 O4 -7.1973 -2.5179 3.6495 O.co2 1 <0> -0.6433 33 O5 -8.7384 -1.1287 3.2567 O.co2 1 <0> -0.6797 34 H4 1.9351 0.5754 1.7850 H 1 <0> 0.0934 35 H5 0.4646 0.5965 0.7823 H 1 <0> 0.1038 36 H6 0.3378 0.7490 2.5511 H 1 <0> 0.1019 37 H7 -3.4340 -5.9234 0.2531 H 1 <0> 0.1527 38 H8 -3.2889 -7.5462 2.0956 H 1 <0> 0.1513 39 H9 -1.6295 -7.2444 3.8852 H 1 <0> 0.1487 40 H10 -2.0654 -1.1750 3.6565 H 1 <0> 0.4061 41 H11 -7.9179 2.2409 4.2338 H 1 <0> 0.0609 42 H12 -8.1049 2.5912 2.4987 H 1 <0> 0.0571 43 H13 -8.9382 1.1931 3.2192 H 1 <0> 0.1015 44 H14 -7.7162 -0.2906 1.3931 H 1 <0> 0.0961 45 H15 -6.9732 1.2172 0.8076 H 1 <0> 0.0640 46 H16 -5.9448 -0.1548 1.2851 H 1 <0> 0.0459 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 15 1 9 4 5 2 10 4 7 1 11 5 6 1 12 7 12 ar 13 7 8 ar 14 8 9 ar 15 8 14 1 16 9 10 ar 17 9 37 1 18 10 11 ar 19 10 38 1 20 11 12 ar 21 11 39 1 22 12 13 1 23 15 16 2 24 15 17 am 25 17 18 1 26 17 40 1 27 18 19 1 28 18 23 1 29 18 20 1 30 20 21 1 31 20 28 1 32 20 22 1 33 22 23 am 34 22 25 1 35 23 24 2 36 25 26 1 37 25 27 1 38 25 31 1 39 27 28 1 40 27 29 1 41 27 30 1 42 29 41 1 43 29 42 1 44 29 43 1 45 30 44 1 46 30 45 1 47 30 46 1 48 31 32 2 49 31 33 1 @MOLECULE ZINC01532339 56 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0508 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.2715 3 C2 0.7126 -0.4907 1.1921 C.3 1 <0> -0.0508 4 C3 -1.3761 -0.5125 0.0124 C.3 1 <0> -0.0458 5 C4 0.6897 -0.4778 -1.2066 C.3 1 <0> -0.0093 6 C5 2.1250 0.0518 -1.2175 C.3 1 <0> -0.1512 7 C6 2.8412 -0.4417 -2.4763 C.3 1 <0> -0.1183 8 C7 4.2766 0.0879 -2.4871 C.3 1 <0> -0.1213 9 C8 4.9927 -0.4055 -3.7459 C.3 1 <0> -0.1222 10 C9 6.4281 0.1241 -3.7568 C.3 1 <0> -0.1222 11 C10 7.1442 -0.3693 -5.0156 C.3 1 <0> -0.1214 12 C11 8.5796 0.1603 -5.0265 C.3 1 <0> -0.1183 13 C12 9.2957 -0.3332 -6.2853 C.3 1 <0> -0.1511 14 C13 10.7311 0.1964 -6.2961 C.3 1 <0> -0.0092 15 N2 11.4187 -0.2773 -7.5048 N.4 1 <0> -0.2715 16 C14 10.7082 0.2093 -8.6949 C.3 1 <0> -0.0508 17 C15 12.7969 0.2311 -7.5152 C.3 1 <0> -0.0458 18 C16 11.4386 -1.7462 -7.5128 C.3 1 <0> -0.0508 19 H1 1.0047 1.8421 0.0024 H 1 <0> 0.1221 20 H2 -0.5450 1.8259 -0.8730 H 1 <0> 0.1218 21 H3 -0.5280 1.8163 0.9069 H 1 <0> 0.1235 22 H4 0.2024 -0.1392 2.0889 H 1 <0> 0.1235 23 H5 0.7273 -1.5806 1.1861 H 1 <0> 0.1218 24 H6 1.7352 -0.1134 1.1844 H 1 <0> 0.1221 25 H7 -1.9033 -0.1515 -0.8706 H 1 <0> 0.1217 26 H8 -1.3613 -1.6024 0.0065 H 1 <0> 0.1217 27 H9 -1.8863 -0.1610 0.9092 H 1 <0> 0.1238 28 H10 0.7044 -1.5677 -1.2126 H 1 <0> 0.1279 29 H11 0.1625 -0.1167 -2.0897 H 1 <0> 0.1279 30 H12 2.1103 1.1417 -1.2115 H 1 <0> 0.0874 31 H13 2.6522 -0.3093 -0.3344 H 1 <0> 0.0874 32 H14 2.8560 -1.5315 -2.4823 H 1 <0> 0.0735 33 H15 2.3140 -0.0806 -3.3593 H 1 <0> 0.0735 34 H16 4.2618 1.1778 -2.4811 H 1 <0> 0.0662 35 H17 4.8037 -0.2731 -1.6041 H 1 <0> 0.0662 36 H18 5.0075 -1.4954 -3.7519 H 1 <0> 0.0647 37 H19 4.4655 -0.0444 -4.6290 H 1 <0> 0.0647 38 H20 6.4133 1.2140 -3.7508 H 1 <0> 0.0647 39 H21 6.9553 -0.2370 -2.8737 H 1 <0> 0.0647 40 H22 7.1590 -1.4592 -5.0216 H 1 <0> 0.0662 41 H23 6.6170 -0.0082 -5.8987 H 1 <0> 0.0662 42 H24 8.5648 1.2501 -5.0205 H 1 <0> 0.0735 43 H25 9.1068 -0.2008 -4.1434 H 1 <0> 0.0735 44 H26 9.3105 -1.4230 -6.2913 H 1 <0> 0.0874 45 H27 8.7685 0.0279 -7.1683 H 1 <0> 0.0874 46 H28 10.7163 1.2863 -6.2901 H 1 <0> 0.1279 47 H29 11.2583 -0.1647 -5.4131 H 1 <0> 0.1279 48 H30 10.6934 1.2992 -8.6889 H 1 <0> 0.1218 49 H31 11.2184 -0.1422 -9.5917 H 1 <0> 0.1235 50 H32 9.6856 -0.1680 -8.6871 H 1 <0> 0.1221 51 H33 13.3240 -0.1299 -6.6321 H 1 <0> 0.1217 52 H34 13.3070 -0.1204 -8.4120 H 1 <0> 0.1238 53 H35 12.7821 1.3210 -7.5092 H 1 <0> 0.1217 54 H36 10.4160 -2.1235 -7.5051 H 1 <0> 0.1221 55 H37 11.9488 -2.0977 -8.4096 H 1 <0> 0.1234 56 H38 11.9658 -2.1073 -6.6298 H 1 <0> 0.1218 @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 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 1 27 9 36 1 28 9 37 1 29 10 11 1 30 10 38 1 31 10 39 1 32 11 12 1 33 11 40 1 34 11 41 1 35 12 13 1 36 12 42 1 37 12 43 1 38 13 14 1 39 13 44 1 40 13 45 1 41 14 15 1 42 14 46 1 43 14 47 1 44 15 16 1 45 15 17 1 46 15 18 1 47 16 48 1 48 16 49 1 49 16 50 1 50 17 51 1 51 17 52 1 52 17 53 1 53 18 54 1 54 18 55 1 55 18 56 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 ZINC00155905 18 17 0 0 0 SMALL USER_CHARGES 2-[[(2S)-2-sulfanylpropanoyl]amino]acetic acid @ATOM 1 C1 0.1042 2.0150 4.7615 C.3 1 <0> -0.1348 2 C2 -0.9273 1.7184 3.6711 C.3 1 <0> -0.0641 3 H1 -1.4834 2.6270 3.4402 H 1 <0> 0.1363 4 C3 -0.2219 1.2324 2.4312 C.2 1 <0> 0.5065 5 O1 0.7745 0.5480 2.5293 O.2 1 <0> -0.5562 6 N1 -0.6984 1.5583 1.2133 N.am 1 <0> -0.6896 7 C4 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0745 8 C5 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4597 9 O2 -1.7322 2.2656 -1.0889 O.co2 1 <0> -0.6334 10 S1 -2.0738 0.4397 4.2550 S.3 1 <0> -0.2086 11 H2 0.7931 2.7833 4.4107 H 1 <0> 0.0710 12 H3 -0.4060 2.3665 5.6583 H 1 <0> 0.0768 13 H4 0.6602 1.1064 4.9924 H 1 <0> 0.0648 14 H5 -1.4954 2.1056 1.1349 H 1 <0> 0.4109 15 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.0741 16 H7 1.0099 1.4631 0.0003 H 1 <0> 0.0748 17 H8 -1.2817 -0.6183 4.5044 H 1 <0> 0.0931 18 O3 -0.2903 1.2736 -2.4381 O.co2 1 <0> -0.7558 @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 2 9 4 6 am 10 6 7 1 11 6 14 1 12 7 8 1 13 7 15 1 14 7 16 1 15 8 9 2 16 8 18 1 17 10 17 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 ZINC04574571 55 58 0 0 0 SMALL USER_CHARGES 4-dimethylamino-1,5,10,11,12a-pentahydroxy-6-methylene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide @ATOM 1 C1 -0.6109 2.9833 0.9146 C.3 1 <0> -0.0604 2 C2 -1.6495 0.8848 1.5312 C.3 1 <0> -0.0549 3 C3 0.2816 0.8965 0.0698 C.3 1 <0> -0.0090 4 H1 0.2988 -0.1810 0.2352 H 1 <0> 0.1829 5 C4 1.7146 1.4220 -0.0752 C.3 1 <0> -0.0764 6 H2 1.6797 2.4891 -0.3116 H 1 <0> 0.1402 7 C5 2.4732 1.2231 1.2297 C.3 1 <0> 0.1161 8 H3 2.0004 0.4197 1.7936 H 1 <0> 0.0811 9 C6 3.9397 0.8865 1.0473 C.3 1 <0> -0.0003 10 H4 3.9762 -0.2091 0.9411 H 1 <0> 0.1079 11 C7 4.7346 1.2015 2.2810 C.2 1 <0> -0.0774 12 C8 4.2759 0.8115 3.4791 C.2 1 <0> -0.1758 13 C9 6.0239 1.9159 2.1989 C.ar 1 <0> 0.0134 14 C10 6.7293 2.2351 3.3554 C.ar 1 <0> -0.1303 15 C11 7.9832 2.8122 3.2667 C.ar 1 <0> -0.0569 16 C12 8.5405 3.0926 2.0342 C.ar 1 <0> -0.1519 17 C13 7.8395 2.8243 0.8671 C.ar 1 <0> 0.1763 18 C14 6.5582 2.2609 0.9396 C.ar 1 <0> -0.1304 19 C15 5.7705 2.0164 -0.2721 C.2 1 <0> 0.3322 20 C16 4.5297 1.4312 -0.2120 C.2 1 <0> -0.3844 21 C17 3.7650 1.3220 -1.3941 C.2 1 <0> 0.3836 22 O1 4.1605 1.7192 -2.4659 O.2 1 <0> -0.4344 23 C18 2.4030 0.6745 -1.2239 C.3 1 <0> 0.1588 24 C19 1.6084 0.8134 -2.4882 C.2 1 <0> 0.2234 25 C20 0.2638 1.0966 -2.4808 C.2 1 <0> -0.3684 26 C21 -0.4618 1.2062 -1.2125 C.2 1 <0> 0.4229 27 O2 -1.6313 1.5365 -1.1894 O.2 1 <0> -0.4188 28 C22 -0.4542 1.2676 -3.7543 C.2 1 <0> 0.5660 29 O3 -0.7124 2.3842 -4.1617 O.2 1 <0> -0.4998 30 N1 -0.8257 0.1869 -4.4688 N.am 1 <0> -0.8424 31 O4 2.2182 0.6424 -3.6684 O.3 1 <0> -0.4015 32 O5 2.5515 -0.7088 -0.8993 O.3 1 <0> -0.5092 33 O6 6.2691 2.4105 -1.4670 O.3 1 <0> -0.4408 34 O7 8.4132 3.1073 -0.3296 O.3 1 <0> -0.4780 35 O8 2.3791 2.4346 1.9861 O.3 1 <0> -0.5736 36 H5 -1.3435 3.0840 0.1138 H 1 <0> 0.1346 37 H6 -0.9829 3.4782 1.8117 H 1 <0> 0.1324 38 H7 0.3280 3.4443 0.6082 H 1 <0> 0.1240 39 H8 -1.4402 -0.1287 1.8735 H 1 <0> 0.1220 40 H9 -2.1591 1.4370 2.3208 H 1 <0> 0.1305 41 H10 -2.2852 0.8455 0.6467 H 1 <0> 0.1381 42 H11 4.8483 1.0208 4.3707 H 1 <0> 0.1238 43 H12 3.3341 0.2881 3.5525 H 1 <0> 0.1135 44 H13 6.3165 2.0211 4.3300 H 1 <0> 0.1427 45 H14 8.5277 3.0505 4.1684 H 1 <0> 0.1437 46 H15 9.5294 3.5225 1.9759 H 1 <0> 0.1453 47 H16 -0.6836 -0.7034 -4.1110 H 1 <0> 0.4066 48 H17 -1.2352 0.2994 -5.3409 H 1 <0> 0.4167 49 H18 1.5558 0.7676 -4.4070 H 1 <0> 0.4169 50 H19 2.9813 -1.2310 -1.5905 H 1 <0> 0.4113 51 H20 5.6214 2.1764 -2.1920 H 1 <0> 0.4109 52 H21 8.2251 3.9982 -0.6551 H 1 <0> 0.4029 53 H22 2.8570 2.4118 2.8265 H 1 <0> 0.3997 54 N2 -0.3705 1.5574 1.2206 N.4 1 <0> -0.3790 55 H23 0.2480 1.4913 2.0375 H 1 <0> 0.4337 @BOND 1 1 36 1 2 1 37 1 3 1 38 1 4 1 54 1 5 2 39 1 6 2 40 1 7 2 41 1 8 2 54 1 9 3 4 1 10 3 26 1 11 3 5 1 12 3 54 1 13 5 6 1 14 5 23 1 15 5 7 1 16 7 8 1 17 7 9 1 18 7 35 1 19 9 10 1 20 9 20 1 21 9 11 1 22 11 12 2 23 11 13 1 24 12 42 1 25 12 43 1 26 13 18 ar 27 13 14 ar 28 14 15 ar 29 14 44 1 30 15 16 ar 31 15 45 1 32 16 17 ar 33 16 46 1 34 17 18 ar 35 17 34 1 36 18 19 1 37 19 20 2 38 19 33 1 39 20 21 1 40 21 22 2 41 21 23 1 42 23 24 1 43 23 32 1 44 24 25 2 45 24 31 1 46 25 26 1 47 25 28 1 48 26 27 2 49 28 29 2 50 28 30 am 51 30 47 1 52 30 48 1 53 31 49 1 54 32 50 1 55 33 51 1 56 34 52 1 57 35 53 1 58 54 55 1 @MOLECULE ZINC04574572 55 58 0 0 0 SMALL USER_CHARGES 4-dimethylamino-1,5,10,11,12a-pentahydroxy-6-methylene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide @ATOM 1 C1 2.6025 -1.3476 -1.4513 C.3 1 <0> -0.0493 2 C2 3.6360 -0.5140 0.5734 C.3 1 <0> -0.0641 3 C3 2.1783 0.9192 -0.7203 C.3 1 <0> -0.0053 4 H1 1.7329 0.9066 -1.7193 H 1 <0> 0.1813 5 C4 1.2391 1.6296 0.2519 C.3 1 <0> -0.0821 6 H2 1.1172 2.6712 -0.0884 H 1 <0> 0.1582 7 C5 -0.1372 0.9789 0.2657 C.3 1 <0> 0.1321 8 H3 -0.0384 -0.0854 0.0701 H 1 <0> 0.0657 9 C6 -0.8761 1.1670 1.5762 C.3 1 <0> -0.0029 10 H4 -0.5969 0.2942 2.1895 H 1 <0> 0.1038 11 C7 -2.3625 1.0678 1.3984 C.2 1 <0> -0.0741 12 C8 -2.8763 0.1263 0.5949 C.2 1 <0> -0.1786 13 C9 -3.2784 1.9697 2.1249 C.ar 1 <0> 0.0152 14 C10 -4.6569 1.8192 2.0107 C.ar 1 <0> -0.1296 15 C11 -5.5059 2.5958 2.7777 C.ar 1 <0> -0.0553 16 C12 -4.9969 3.5252 3.6647 C.ar 1 <0> -0.1518 17 C13 -3.6267 3.7178 3.7727 C.ar 1 <0> 0.1766 18 C14 -2.7539 2.9665 2.9742 C.ar 1 <0> -0.1338 19 C15 -1.3067 3.1951 3.0131 C.2 1 <0> 0.3374 20 C16 -0.4328 2.3562 2.3622 C.2 1 <0> -0.3855 21 C17 0.9512 2.6301 2.4359 C.2 1 <0> 0.3881 22 O1 1.4117 3.5589 3.0559 O.2 1 <0> -0.4357 23 C18 1.8330 1.6581 1.6627 C.3 1 <0> 0.1381 24 C19 3.2456 2.1539 1.6493 C.2 1 <0> 0.2077 25 C20 4.0162 2.1868 0.5121 C.2 1 <0> -0.3753 26 C21 3.4718 1.7092 -0.7624 C.2 1 <0> 0.4131 27 O2 4.0339 1.9355 -1.8132 O.2 1 <0> -0.3821 28 C22 5.3919 2.7061 0.5742 C.2 1 <0> 0.5673 29 O3 6.3331 1.9356 0.5807 O.2 1 <0> -0.5086 30 N1 5.6089 4.0353 0.6238 N.am 1 <0> -0.8364 31 O4 3.7969 2.5736 2.7990 O.3 1 <0> -0.4069 32 O5 1.7736 0.3705 2.2756 O.3 1 <0> -0.5292 33 O6 -0.8294 4.2605 3.6987 O.3 1 <0> -0.4420 34 O7 -3.1527 4.6278 4.6612 O.3 1 <0> -0.4793 35 O8 -0.9060 1.5736 -0.7858 O.3 1 <0> -0.5567 36 H5 3.4317 -1.0025 -2.0690 H 1 <0> 0.1277 37 H6 2.8041 -2.3616 -1.1061 H 1 <0> 0.1327 38 H7 1.6842 -1.3395 -2.0384 H 1 <0> 0.1278 39 H8 3.4653 0.0926 1.4628 H 1 <0> 0.1290 40 H9 3.8211 -1.5469 0.8682 H 1 <0> 0.1332 41 H10 4.5007 -0.1301 0.0322 H 1 <0> 0.1267 42 H11 -3.9469 0.0351 0.4857 H 1 <0> 0.1253 43 H12 -2.2198 -0.5412 0.0565 H 1 <0> 0.1132 44 H13 -5.0782 1.1027 1.3216 H 1 <0> 0.1436 45 H14 -6.5750 2.4764 2.6811 H 1 <0> 0.1444 46 H15 -5.6678 4.1045 4.2802 H 1 <0> 0.1456 47 H16 4.8590 4.6470 0.6914 H 1 <0> 0.4084 48 H17 6.5149 4.3804 0.5919 H 1 <0> 0.4182 49 H18 4.7362 2.8717 2.6289 H 1 <0> 0.4185 50 H19 2.0662 0.3598 3.1972 H 1 <0> 0.4201 51 H20 0.1682 4.2802 3.6318 H 1 <0> 0.4105 52 H21 -3.0474 5.5167 4.2954 H 1 <0> 0.4034 53 H22 -1.7978 1.2104 -0.8748 H 1 <0> 0.3944 54 N2 2.4286 -0.4660 -0.2778 N.4 1 <0> -0.3782 55 H23 1.6225 -0.7925 0.2681 H 1 <0> 0.4351 @BOND 1 1 36 1 2 1 37 1 3 1 38 1 4 1 54 1 5 2 39 1 6 2 40 1 7 2 41 1 8 2 54 1 9 3 4 1 10 3 26 1 11 3 5 1 12 3 54 1 13 5 6 1 14 5 23 1 15 5 7 1 16 7 8 1 17 7 9 1 18 7 35 1 19 9 10 1 20 9 20 1 21 9 11 1 22 11 12 2 23 11 13 1 24 12 42 1 25 12 43 1 26 13 18 ar 27 13 14 ar 28 14 15 ar 29 14 44 1 30 15 16 ar 31 15 45 1 32 16 17 ar 33 16 46 1 34 17 18 ar 35 17 34 1 36 18 19 1 37 19 20 2 38 19 33 1 39 20 21 1 40 21 22 2 41 21 23 1 42 23 24 1 43 23 32 1 44 24 25 2 45 24 31 1 46 25 26 1 47 25 28 1 48 26 27 2 49 28 29 2 50 28 30 am 51 30 47 1 52 30 48 1 53 31 49 1 54 32 50 1 55 33 51 1 56 34 52 1 57 35 53 1 58 54 55 1 @MOLECULE ZINC00602128 52 54 0 0 0 SMALL USER_CHARGES 4-[4-[(4-chlorophenyl)-(2-pyridyl)methoxy]-1-piperidyl]butanoic acid @ATOM 1 C1 3.1788 2.7896 1.0660 C.ar 1 <0> -0.0735 2 C2 3.9575 2.5346 -0.0527 C.ar 1 <0> -0.1679 3 C3 3.4136 1.8205 -1.1033 C.ar 1 <0> 0.1078 4 N1 2.1719 1.3794 -1.0479 N.ar 1 <0> -0.4681 5 C4 1.4011 1.6074 -0.0027 C.ar 1 <0> 0.1001 6 C5 1.8766 2.3145 1.0857 C.ar 1 <0> -0.1639 7 C6 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1891 8 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0938 9 C7 -0.7416 1.5850 -1.2129 C.ar 1 <0> -0.0794 10 C8 -1.2571 2.8676 -1.2335 C.ar 1 <0> -0.0786 11 C9 -1.9208 3.3279 -2.3551 C.ar 1 <0> -0.1144 12 C10 -2.0789 2.5010 -3.4530 C.ar 1 <0> -0.0258 13 C11 -1.5677 1.2156 -3.4296 C.ar 1 <0> -0.1102 14 C12 -0.8993 0.7583 -2.3096 C.ar 1 <0> -0.0782 15 Cl1 -2.9191 3.0759 -4.8592 Cl 1 <0> -0.0642 16 O1 -0.6816 1.5467 1.1837 O.3 1 <0> -0.3502 17 C13 -0.5561 0.6699 2.3052 C.3 1 <0> 0.0738 18 C14 -1.7102 -0.3364 2.2996 C.3 1 <0> -0.1703 19 C15 -1.6055 -1.2320 3.5362 C.3 1 <0> -0.0094 20 C16 -0.5315 0.5361 4.7982 C.3 1 <0> 0.0030 21 C17 -0.6050 1.4855 3.6002 C.3 1 <0> -0.1467 22 C18 -1.6984 -1.2417 5.9552 C.3 1 <0> -0.0068 23 C19 -2.7180 -2.3659 5.7622 C.3 1 <0> -0.1293 24 C20 -2.7603 -3.2374 7.0191 C.3 1 <0> -0.1576 25 C21 -3.7646 -4.3447 6.8289 C.2 1 <0> 0.4564 26 O2 -4.3831 -4.4283 5.7944 O.co2 1 <0> -0.6401 27 H2 3.5775 3.3448 1.9022 H 1 <0> 0.1368 28 H3 4.9762 2.8900 -0.1025 H 1 <0> 0.1390 29 H4 4.0135 1.6178 -1.9781 H 1 <0> 0.1609 30 H5 1.2416 2.4948 1.9405 H 1 <0> 0.1363 31 H6 -1.1374 3.5114 -0.3748 H 1 <0> 0.1326 32 H7 -2.3196 4.3314 -2.3728 H 1 <0> 0.1350 33 H8 -1.6912 0.5696 -4.2862 H 1 <0> 0.1377 34 H9 -0.5005 -0.2452 -2.2911 H 1 <0> 0.1339 35 H10 0.3926 0.1365 2.2462 H 1 <0> 0.0805 36 H11 -2.6597 0.1987 2.3182 H 1 <0> 0.0995 37 H12 -1.6546 -0.9489 1.3997 H 1 <0> 0.1122 38 H13 -0.6625 -1.7779 3.5093 H 1 <0> 0.1295 39 H14 -2.4347 -1.9395 3.5432 H 1 <0> 0.1467 40 H15 0.4065 -0.0181 4.7655 H 1 <0> 0.1294 41 H16 -0.5804 1.1126 5.7220 H 1 <0> 0.1340 42 H17 0.2398 2.1737 3.6289 H 1 <0> 0.1140 43 H18 -1.5362 2.0505 3.6395 H 1 <0> 0.1003 44 H19 -0.7126 -1.6717 6.1325 H 1 <0> 0.1269 45 H20 -1.9879 -0.6315 6.8108 H 1 <0> 0.1262 46 H21 -3.7038 -1.9359 5.5849 H 1 <0> 0.0853 47 H22 -2.4285 -2.9760 4.9066 H 1 <0> 0.0876 48 H23 -1.7746 -3.6674 7.1964 H 1 <0> 0.0737 49 H24 -3.0498 -2.6273 7.8747 H 1 <0> 0.0741 50 N2 -1.6834 -0.3894 4.7484 N.4 1 <0> -0.3940 51 H25 -2.5506 0.1595 4.7171 H 1 <0> 0.4276 52 O3 -3.9721 -5.2382 7.8090 O.co2 1 <0> -0.7554 @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 5 6 ar 10 5 7 1 11 6 30 1 12 7 8 1 13 7 9 1 14 7 16 1 15 9 14 ar 16 9 10 ar 17 10 11 ar 18 10 31 1 19 11 12 ar 20 11 32 1 21 12 13 ar 22 12 15 1 23 13 14 ar 24 13 33 1 25 14 34 1 26 16 17 1 27 17 21 1 28 17 18 1 29 17 35 1 30 18 19 1 31 18 36 1 32 18 37 1 33 19 38 1 34 19 39 1 35 19 50 1 36 20 21 1 37 20 40 1 38 20 41 1 39 20 50 1 40 21 42 1 41 21 43 1 42 22 23 1 43 22 44 1 44 22 45 1 45 22 50 1 46 23 24 1 47 23 46 1 48 23 47 1 49 24 25 1 50 24 48 1 51 24 49 1 52 25 26 2 53 25 52 1 54 50 51 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 ZINC02015035 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.1414 2 C2 1.1696 2.0886 0.0021 C.ar 1 <0> -0.1153 3 C3 2.3802 1.4154 -0.0130 C.ar 1 <0> 0.0911 4 C4 2.3990 0.0236 -0.0206 C.ar 1 <0> 0.0992 5 C5 1.2071 -0.6822 -0.0130 C.ar 1 <0> -0.1081 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1330 7 C7 -1.2936 -0.7736 0.0102 C.3 1 <0> 0.1530 8 H1 -1.1163 -1.7875 -0.3484 H 1 <0> 0.1504 9 C8 -1.8465 -0.8263 1.4358 C.3 1 <0> -0.0822 10 H2 -1.1259 -1.3211 2.0869 H 1 <0> 0.1448 11 C9 -3.1422 -1.5958 1.4440 C.2 1 <0> 0.5002 12 O1 -3.1371 -2.8001 1.2542 O.co2 1 <0> -0.6294 13 O2 -4.1955 -1.0140 1.6405 O.co2 1 <0> -0.6654 14 N1 -2.0855 0.5402 1.9192 N.4 1 <0> -0.6157 15 O3 -2.2383 -0.1248 -0.8434 O.3 1 <0> -0.5214 16 O4 3.5850 -0.6417 -0.0359 O.3 1 <0> -0.4827 17 O5 3.5476 2.1129 -0.0209 O.3 1 <0> -0.4837 18 H3 -0.9598 1.9038 0.0259 H 1 <0> 0.1252 19 H4 1.1522 3.1684 0.0077 H 1 <0> 0.1431 20 H5 1.2190 -1.7621 -0.0189 H 1 <0> 0.1461 21 H6 -2.4501 0.5054 2.8594 H 1 <0> 0.4376 22 H7 -1.2180 1.0554 1.9137 H 1 <0> 0.4112 23 H8 -2.4443 0.7835 -0.5835 H 1 <0> 0.3618 24 H9 3.9367 -0.8389 0.8430 H 1 <0> 0.3944 25 H10 3.8938 2.3101 0.8602 H 1 <0> 0.3931 26 H11 -2.7525 0.9983 1.3165 H 1 <0> 0.4270 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 20 1 12 6 7 1 13 7 8 1 14 7 9 1 15 7 15 1 16 9 10 1 17 9 11 1 18 9 14 1 19 11 12 2 20 11 13 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 ZINC05275963 48 51 0 0 0 SMALL USER_CHARGES 17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1460 2 C2 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0345 3 C3 -0.8237 2.0161 -1.1725 C.3 1 <0> -0.0949 4 C4 -0.9509 3.5198 -1.1641 C.3 1 <0> -0.1372 5 C5 -1.6833 3.9442 0.1178 C.3 1 <0> -0.0659 6 H1 -2.6704 3.4834 0.1544 H 1 <0> 0.0692 7 C6 -0.8783 3.5213 1.3335 C.3 1 <0> -0.0705 8 H2 0.0782 4.0431 1.3034 H 1 <0> 0.0791 9 C7 -0.6064 2.0115 1.3438 C.3 1 <0> -0.0748 10 H3 -1.4839 1.4351 1.6369 H 1 <0> 0.0871 11 C8 0.5929 1.7909 2.3139 C.3 1 <0> -0.1242 12 C9 1.8235 2.2114 1.4804 C.3 1 <0> -0.1449 13 C10 1.4248 2.0459 -0.0006 C.3 1 <0> 0.2497 14 C11 2.3102 1.0728 -0.6607 C.1 1 <0> -0.2064 15 C12 3.0164 0.2966 -1.1872 C.1 1 <0> -0.1845 16 O1 1.4898 3.3055 -0.6723 O.3 1 <0> -0.5250 17 C13 -1.5739 3.8645 2.6484 C.3 1 <0> -0.1124 18 C14 -2.4183 5.1266 2.5549 C.3 1 <0> -0.0953 19 C15 -1.8705 6.0153 1.4663 C.2 1 <0> -0.0157 20 C16 -1.4413 7.2417 1.7455 C.2 1 <0> -0.2473 21 C17 -0.8974 8.1048 0.6988 C.2 1 <0> 0.3868 22 O2 -0.5321 9.2299 0.9688 O.2 1 <0> -0.4669 23 C18 -0.7899 7.5962 -0.7170 C.3 1 <0> -0.1631 24 C19 -0.6389 6.0714 -0.6871 C.3 1 <0> -0.1095 25 C20 -1.8291 5.4707 0.0637 C.3 1 <0> -0.0657 26 H4 -2.7530 5.7292 -0.4538 H 1 <0> 0.0928 27 H5 0.5515 -0.3648 0.8715 H 1 <0> 0.0582 28 H6 -1.0199 -0.3815 0.0358 H 1 <0> 0.0606 29 H7 0.4894 -0.3558 -0.9073 H 1 <0> 0.0604 30 H8 -0.3324 1.7083 -2.0955 H 1 <0> 0.0591 31 H9 -1.8216 1.5792 -1.1355 H 1 <0> 0.0571 32 H10 -1.5202 3.8467 -2.0343 H 1 <0> 0.0559 33 H11 0.0403 3.9728 -1.1845 H 1 <0> 0.1255 34 H12 0.6653 0.7419 2.6008 H 1 <0> 0.0682 35 H13 0.4949 2.4223 3.1970 H 1 <0> 0.0738 36 H14 2.6711 1.5670 1.7137 H 1 <0> 0.0709 37 H15 2.0764 3.2516 1.6855 H 1 <0> 0.0804 38 H16 3.6480 -0.3975 -1.6581 H 1 <0> 0.2173 39 H17 2.3784 3.6851 -0.7113 H 1 <0> 0.3666 40 H18 -2.2164 3.0317 2.9343 H 1 <0> 0.0671 41 H19 -0.8173 4.0056 3.4202 H 1 <0> 0.0642 42 H20 -3.4486 4.8584 2.3214 H 1 <0> 0.0828 43 H21 -2.3873 5.6562 3.5071 H 1 <0> 0.0754 44 H22 -1.4955 7.6061 2.7607 H 1 <0> 0.1287 45 H23 -1.6150 7.8453 -1.2242 H 1 <0> 0.0899 46 H24 0.0812 8.0398 -1.1991 H 1 <0> 0.0938 47 H25 -0.6186 5.6864 -1.7067 H 1 <0> 0.0871 48 H26 0.2878 5.8062 -0.1782 H 1 <0> 0.0771 @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 25 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 17 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 34 1 24 11 35 1 25 12 13 1 26 12 36 1 27 12 37 1 28 13 14 1 29 13 16 1 30 14 15 3 31 15 38 1 32 16 39 1 33 17 18 1 34 17 40 1 35 17 41 1 36 18 19 1 37 18 42 1 38 18 43 1 39 19 25 1 40 19 20 2 41 20 21 1 42 20 44 1 43 21 22 2 44 21 23 1 45 23 24 1 46 23 45 1 47 23 46 1 48 24 25 1 49 24 47 1 50 24 48 1 51 25 26 1 @MOLECULE ZINC04102194 78 79 0 0 0 SMALL USER_CHARGES 9-[4-[3,4-dihydroxy-5-[[3-(2-hydroxy-1-methyl-propyl)oxiran-2-yl]methyl]tetrahydropyran-2-yl]-3-methyl-but-2-enoyl]oxynonanoic acid @ATOM 1 C1 -9.7169 0.5226 5.8037 C.3 1 <0> -0.1455 2 C2 -9.0415 1.5070 4.8468 C.3 1 <0> -0.0772 3 H1 -9.0050 1.0747 3.8469 H 1 <0> 0.0883 4 C3 -7.6187 1.7940 5.3307 C.3 1 <0> 0.0120 5 H2 -7.5199 2.6006 6.0572 H 1 <0> 0.1185 6 C4 -6.6512 0.6137 5.4398 C.3 1 <0> -0.0103 7 H3 -7.0227 -0.3744 5.1683 H 1 <0> 0.1214 8 O1 -6.5479 1.5946 4.4057 O.3 1 <0> -0.3335 9 C5 -5.6099 0.6467 6.5603 C.3 1 <0> -0.1021 10 C6 -4.8313 -0.6703 6.5719 C.3 1 <0> -0.1123 11 H4 -5.5280 -1.5046 6.6534 H 1 <0> 0.0983 12 C7 -4.0268 -0.8004 5.2759 C.3 1 <0> 0.0671 13 O2 -3.0743 0.2622 5.1993 O.3 1 <0> -0.3591 14 C8 -2.1201 0.2681 6.2631 C.3 1 <0> 0.0698 15 H5 -1.5735 -0.6749 6.2663 H 1 <0> 0.0769 16 C9 -2.8478 0.4410 7.5988 C.3 1 <0> 0.0436 17 H6 -3.3615 1.4023 7.6120 H 1 <0> 0.0748 18 C10 -3.8700 -0.6877 7.7643 C.3 1 <0> 0.1209 19 H7 -4.4311 -0.5409 8.6872 H 1 <0> 0.0681 20 O3 -3.1909 -1.9441 7.8126 O.3 1 <0> -0.5584 21 O4 -1.9015 0.3892 8.6684 O.3 1 <0> -0.5612 22 C11 -1.1398 1.4256 6.0626 C.3 1 <0> -0.0887 23 C12 -0.3368 1.1923 4.8088 C.2 1 <0> -0.0224 24 C13 -0.7240 1.7395 3.6592 C.2 1 <0> -0.1861 25 C14 -0.0145 1.4133 2.4143 C.2 1 <0> 0.4930 26 O5 0.9830 0.7198 2.4473 O.2 1 <0> -0.5120 27 O6 -0.4700 1.8833 1.2359 O.3 1 <0> -0.3541 28 C15 0.2809 1.5210 0.0471 C.3 1 <0> 0.0687 29 C16 -0.3825 2.1416 -1.1840 C.3 1 <0> -0.1195 30 C17 0.4087 1.7599 -2.4366 C.3 1 <0> -0.1171 31 C18 -0.2547 2.3805 -3.6677 C.3 1 <0> -0.1174 32 C19 0.5366 1.9988 -4.9204 C.3 1 <0> -0.1195 33 C20 -0.1269 2.6193 -6.1515 C.3 1 <0> -0.1198 34 C21 0.6644 2.2376 -7.4041 C.3 1 <0> -0.0989 35 C22 0.0009 2.8582 -8.6352 C.3 1 <0> -0.1582 36 C23 0.7803 2.4822 -9.8690 C.2 1 <0> 0.4569 37 O7 1.7654 1.7891 -9.7735 O.co2 1 <0> -0.6426 38 C24 0.9046 0.3393 4.8569 C.3 1 <0> -0.1215 39 C25 -9.8403 2.8114 4.8095 C.3 1 <0> 0.1071 40 H8 -9.8769 3.2438 5.8095 H 1 <0> 0.0565 41 C26 -11.2631 2.5245 4.3256 C.3 1 <0> -0.1897 42 O8 -9.2095 3.7309 3.9158 O.3 1 <0> -0.5619 43 H9 -9.7535 0.9549 6.8036 H 1 <0> 0.0619 44 H10 -10.7305 0.3182 5.4589 H 1 <0> 0.0673 45 H11 -9.1478 -0.4067 5.8302 H 1 <0> 0.0647 46 H12 -6.1116 0.7806 7.5187 H 1 <0> 0.0825 47 H13 -4.9211 1.4745 6.3919 H 1 <0> 0.0856 48 H14 -4.7019 -0.7457 4.4219 H 1 <0> 0.0993 49 H15 -3.5052 -1.7575 5.2661 H 1 <0> 0.0626 50 H16 -2.5647 -2.0248 8.5450 H 1 <0> 0.3877 51 H17 -1.2203 1.0741 8.6243 H 1 <0> 0.3836 52 H18 -0.4677 1.4849 6.9187 H 1 <0> 0.0930 53 H19 -1.6942 2.3595 5.9705 H 1 <0> 0.0889 54 H20 -1.5597 2.4234 3.6411 H 1 <0> 0.1389 55 H21 0.2961 0.4361 -0.0564 H 1 <0> 0.0693 56 H22 1.3020 1.8920 0.1354 H 1 <0> 0.0693 57 H23 -1.4037 1.7707 -1.2722 H 1 <0> 0.0740 58 H24 -0.3978 3.2266 -1.0804 H 1 <0> 0.0737 59 H25 1.4299 2.1308 -2.3484 H 1 <0> 0.0651 60 H26 0.4240 0.6749 -2.5402 H 1 <0> 0.0652 61 H27 -1.2759 2.0095 -3.7560 H 1 <0> 0.0620 62 H28 -0.2700 3.4654 -3.5642 H 1 <0> 0.0619 63 H29 1.5577 2.3697 -4.8321 H 1 <0> 0.0606 64 H30 0.5518 0.9138 -5.0239 H 1 <0> 0.0606 65 H31 -1.1480 2.2484 -6.2397 H 1 <0> 0.0560 66 H32 -0.1421 3.7043 -6.0479 H 1 <0> 0.0560 67 H33 1.6855 2.6086 -7.3159 H 1 <0> 0.0584 68 H34 0.6796 1.1527 -7.5077 H 1 <0> 0.0585 69 H35 -1.0202 2.4873 -8.7235 H 1 <0> 0.0613 70 H36 -0.0143 3.9432 -8.5317 H 1 <0> 0.0613 71 H37 1.7599 0.9229 4.5162 H 1 <0> 0.0843 72 H38 1.0769 0.0058 5.8802 H 1 <0> 0.0563 73 H39 0.7751 -0.5277 4.2091 H 1 <0> 0.0846 74 H40 -11.7443 1.8232 5.0073 H 1 <0> 0.0702 75 H41 -11.8322 3.4538 4.2991 H 1 <0> 0.0595 76 H42 -11.2266 2.0922 3.3257 H 1 <0> 0.0652 77 H43 -9.6630 4.5819 3.8424 H 1 <0> 0.3780 78 O9 0.3802 2.9174 -11.0741 O.co2 1 <0> -0.7802 @BOND 1 1 2 1 2 1 43 1 3 1 44 1 4 1 45 1 5 2 3 1 6 2 4 1 7 2 39 1 8 4 5 1 9 4 8 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 9 1 14 9 10 1 15 9 46 1 16 9 47 1 17 10 11 1 18 10 18 1 19 10 12 1 20 12 13 1 21 12 48 1 22 12 49 1 23 13 14 1 24 14 15 1 25 14 16 1 26 14 22 1 27 16 17 1 28 16 18 1 29 16 21 1 30 18 19 1 31 18 20 1 32 20 50 1 33 21 51 1 34 22 23 1 35 22 52 1 36 22 53 1 37 23 24 2 38 23 38 1 39 24 25 1 40 24 54 1 41 25 26 2 42 25 27 1 43 27 28 1 44 28 29 1 45 28 55 1 46 28 56 1 47 29 30 1 48 29 57 1 49 29 58 1 50 30 31 1 51 30 59 1 52 30 60 1 53 31 32 1 54 31 61 1 55 31 62 1 56 32 33 1 57 32 63 1 58 32 64 1 59 33 34 1 60 33 65 1 61 33 66 1 62 34 35 1 63 34 67 1 64 34 68 1 65 35 36 1 66 35 69 1 67 35 70 1 68 36 37 2 69 36 78 1 70 38 71 1 71 38 72 1 72 38 73 1 73 39 40 1 74 39 41 1 75 39 42 1 76 41 74 1 77 41 75 1 78 41 76 1 79 42 77 1 @MOLECULE ZINC01531682 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1531 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1240 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1160 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.0684 5 C5 -2.8264 -2.5851 0.0152 C.ar 1 <0> -0.1547 6 C6 -3.4733 -2.8283 1.2166 C.ar 1 <0> -0.0927 7 C7 -4.7734 -3.3079 1.1822 C.ar 1 <0> -0.1378 8 C8 -5.3814 -3.5275 -0.0528 C.ar 1 <0> 0.0748 9 N1 -4.7257 -3.2814 -1.1811 N.ar 1 <0> -0.4444 10 C9 -3.4944 -2.8209 -1.1767 C.ar 1 <0> 0.0824 11 C10 -6.7683 -4.0396 -0.1071 C.2 1 <0> 0.5311 12 O1 -7.3764 -4.2683 0.9285 O.co2 1 <0> -0.6832 13 O2 -7.3063 -4.2340 -1.1874 O.co2 1 <0> -0.6609 14 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0510 15 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0537 16 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0530 17 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0608 18 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0598 19 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.0621 20 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0638 21 H8 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0698 22 H9 -0.8854 -2.4246 0.8875 H 1 <0> 0.0675 23 H10 -2.9757 -2.6486 2.1581 H 1 <0> 0.1239 24 H11 -5.3075 -3.5088 2.0991 H 1 <0> 0.1382 25 H12 -2.9946 -2.6282 -2.1145 H 1 <0> 0.1435 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 3 19 1 10 3 20 1 11 4 5 1 12 4 21 1 13 4 22 1 14 5 10 ar 15 5 6 ar 16 6 7 ar 17 6 23 1 18 7 8 ar 19 7 24 1 20 8 9 ar 21 8 11 1 22 9 10 ar 23 10 25 1 24 11 12 2 25 11 13 1 @MOLECULE ZINC01531674 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0459 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.3874 3 C2 -1.3775 -0.5153 0.0239 C.3 1 <0> -0.0110 4 C3 -1.3452 -2.0212 -0.2494 C.3 1 <0> -0.1274 5 C4 -0.3370 -2.6755 0.6549 C.2 1 <0> -0.0349 6 C5 0.5872 -1.9846 1.2980 C.2 1 <0> -0.1928 7 C6 0.7115 -0.4921 1.1903 C.3 1 <0> 0.0461 8 C7 1.5351 -2.7085 2.1565 C.2 1 <0> 0.4990 9 O1 1.4583 -3.9167 2.2627 O.2 1 <0> -0.4815 10 O2 2.4898 -2.0323 2.8261 O.3 1 <0> -0.3528 11 C8 3.3771 -2.7999 3.6420 C.3 1 <0> 0.0323 12 H1 1.0047 1.8421 0.0024 H 1 <0> 0.1277 13 H2 -0.5450 1.8259 -0.8730 H 1 <0> 0.1285 14 H3 -0.5280 1.8163 0.9069 H 1 <0> 0.1249 15 H4 -1.8207 -0.3304 1.0024 H 1 <0> 0.1361 16 H5 -1.9648 -0.0161 -0.7468 H 1 <0> 0.1434 17 H6 -2.3313 -2.4456 -0.0610 H 1 <0> 0.1396 18 H7 -1.0677 -2.1957 -1.2889 H 1 <0> 0.1223 19 H8 -0.3700 -3.7473 0.7831 H 1 <0> 0.1599 20 H9 1.7651 -0.2224 1.1173 H 1 <0> 0.1489 21 H10 0.2847 -0.0296 2.0803 H 1 <0> 0.1457 22 H11 2.8042 -3.3290 4.4036 H 1 <0> 0.0688 23 H12 3.9093 -3.5208 3.0215 H 1 <0> 0.0686 24 H13 4.0944 -2.1353 4.1235 H 1 <0> 0.1128 25 H14 0.4714 -0.3308 -0.8293 H 1 <0> 0.4290 @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 25 1 8 3 4 1 9 3 15 1 10 3 16 1 11 4 5 1 12 4 17 1 13 4 18 1 14 5 6 2 15 5 19 1 16 6 7 1 17 6 8 1 18 7 20 1 19 7 21 1 20 8 9 2 21 8 10 1 22 10 11 1 23 11 22 1 24 11 23 1 25 11 24 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 ZINC04474405 67 68 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -7.4710 -3.1985 -2.6143 C.3 1 <0> -0.1658 2 C2 -6.0184 -2.7242 -2.5359 C.3 1 <0> 0.1119 3 N1 -5.2446 -3.3401 -3.6166 N.am 1 <0> -0.7358 4 C3 -3.9313 -3.0662 -3.7459 C.2 1 <0> 0.5097 5 O1 -3.3901 -2.3098 -2.9675 O.2 1 <0> -0.5387 6 C4 -3.1353 -3.6998 -4.8576 C.3 1 <0> -0.1411 7 C5 -1.6828 -3.2255 -4.7792 C.3 1 <0> -0.0977 8 C6 -0.8746 -3.8688 -5.9079 C.3 1 <0> -0.1002 9 C7 0.5561 -3.4016 -5.8307 C.2 1 <0> -0.1593 10 C8 1.5309 -4.2767 -5.8143 C.2 1 <0> -0.1544 11 C9 1.2366 -5.7368 -6.0435 C.3 1 <0> -0.0812 12 C10 2.1229 -6.2643 -7.1736 C.3 1 <0> -0.0681 13 H1 3.1730 -6.1002 -6.9319 H 1 <0> 0.0832 14 C11 1.8599 -7.7684 -7.3932 C.3 1 <0> 0.1040 15 H2 2.7786 -8.2778 -7.6840 H 1 <0> 0.0649 16 C12 0.8285 -7.8092 -8.5480 C.3 1 <0> -0.1920 17 C13 1.3026 -6.6588 -9.4704 C.3 1 <0> 0.1083 18 H3 2.1313 -6.9890 -10.0968 H 1 <0> 0.0643 19 C14 1.7694 -5.5579 -8.4942 C.3 1 <0> -0.0492 20 H4 0.9665 -4.8392 -8.3299 H 1 <0> 0.0948 21 C15 2.9844 -4.8580 -9.0465 C.2 1 <0> -0.1408 22 C16 2.9662 -3.5611 -9.2303 C.2 1 <0> -0.1843 23 C17 4.1812 -2.8613 -9.7827 C.3 1 <0> 0.1358 24 H5 4.5852 -2.1854 -9.0290 H 1 <0> 0.1077 25 C18 3.7878 -2.0617 -11.0264 C.3 1 <0> -0.1376 26 C19 4.9913 -1.2529 -11.5145 C.3 1 <0> -0.0783 27 C20 4.6038 -0.4653 -12.7395 C.ar 1 <0> -0.0817 28 C21 4.7548 -1.0224 -13.9956 C.ar 1 <0> -0.1184 29 C22 4.3993 -0.3000 -15.1193 C.ar 1 <0> -0.1183 30 C23 3.8925 0.9793 -14.9869 C.ar 1 <0> -0.1259 31 C24 3.7408 1.5360 -13.7307 C.ar 1 <0> -0.1179 32 C25 4.0922 0.8120 -12.6068 C.ar 1 <0> -0.1190 33 O2 5.1711 -3.8305 -10.1329 O.3 1 <0> -0.5574 34 O3 0.2224 -6.1887 -10.2792 O.3 1 <0> -0.5602 35 O4 1.3150 -8.3586 -6.2113 O.3 1 <0> -0.5568 36 H6 -7.8960 -2.9099 -3.5756 H 1 <0> 0.0618 37 H7 -7.5050 -4.2832 -2.5130 H 1 <0> 0.0618 38 H8 -8.0467 -2.7402 -1.8102 H 1 <0> 0.0747 39 H9 -5.9844 -1.6394 -2.6372 H 1 <0> 0.0667 40 H10 -5.5934 -3.0128 -1.5746 H 1 <0> 0.0668 41 H11 -5.6774 -3.9451 -4.2392 H 1 <0> 0.4007 42 H12 -3.1693 -4.7845 -4.7563 H 1 <0> 0.0933 43 H13 -3.5603 -3.4112 -5.8189 H 1 <0> 0.0933 44 H14 -1.6488 -2.1408 -4.8805 H 1 <0> 0.0695 45 H15 -1.2577 -3.5141 -3.8179 H 1 <0> 0.0705 46 H16 -0.9086 -4.9535 -5.8066 H 1 <0> 0.0771 47 H17 -1.2996 -3.5802 -6.8692 H 1 <0> 0.0682 48 H18 0.7778 -2.3455 -5.7888 H 1 <0> 0.1073 49 H19 2.5453 -3.9517 -5.6364 H 1 <0> 0.1068 50 H20 1.4406 -6.2962 -5.1305 H 1 <0> 0.0807 51 H21 0.1885 -5.8576 -6.3172 H 1 <0> 0.0776 52 H22 0.8706 -8.7652 -9.0699 H 1 <0> 0.0710 53 H23 -0.1771 -7.6155 -8.1747 H 1 <0> 0.0871 54 H24 3.8701 -5.4257 -9.2908 H 1 <0> 0.1167 55 H25 2.0805 -2.9934 -8.9860 H 1 <0> 0.1160 56 H26 3.4672 -2.7460 -11.8119 H 1 <0> 0.0681 57 H27 2.9707 -1.3839 -10.7792 H 1 <0> 0.0744 58 H28 5.3119 -0.5686 -10.7290 H 1 <0> 0.0721 59 H29 5.8084 -1.9306 -11.7617 H 1 <0> 0.0789 60 H30 5.1507 -2.0218 -14.0991 H 1 <0> 0.1202 61 H31 4.5179 -0.7349 -16.1007 H 1 <0> 0.1211 62 H32 3.6155 1.5440 -15.8648 H 1 <0> 0.1207 63 H33 3.3451 2.5356 -13.6272 H 1 <0> 0.1214 64 H34 3.9701 1.2455 -11.6252 H 1 <0> 0.1206 65 H35 4.8799 -4.4665 -10.8007 H 1 <0> 0.3734 66 H36 -0.1462 -6.8587 -10.8712 H 1 <0> 0.3786 67 H37 1.1301 -9.3042 -6.2932 H 1 <0> 0.3779 @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 am 9 3 41 1 10 4 5 2 11 4 6 1 12 6 7 1 13 6 42 1 14 6 43 1 15 7 8 1 16 7 44 1 17 7 45 1 18 8 9 1 19 8 46 1 20 8 47 1 21 9 10 2 22 9 48 1 23 10 11 1 24 10 49 1 25 11 12 1 26 11 50 1 27 11 51 1 28 12 13 1 29 12 19 1 30 12 14 1 31 14 15 1 32 14 16 1 33 14 35 1 34 16 17 1 35 16 52 1 36 16 53 1 37 17 18 1 38 17 19 1 39 17 34 1 40 19 20 1 41 19 21 1 42 21 22 2 43 21 54 1 44 22 23 1 45 22 55 1 46 23 24 1 47 23 25 1 48 23 33 1 49 25 26 1 50 25 56 1 51 25 57 1 52 26 27 1 53 26 58 1 54 26 59 1 55 27 32 ar 56 27 28 ar 57 28 29 ar 58 28 60 1 59 29 30 ar 60 29 61 1 61 30 31 ar 62 30 62 1 63 31 32 ar 64 31 63 1 65 32 64 1 66 33 65 1 67 34 66 1 68 35 67 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 ZINC04474539 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3599 0.0095 C.ar 1 <0> -0.1009 2 C2 1.1669 2.0938 0.0022 C.ar 1 <0> -0.1008 3 C3 2.3804 1.4711 -0.0132 C.ar 1 <0> -0.0932 4 C4 2.4349 0.0735 -0.0211 C.ar 1 <0> -0.0720 5 C5 1.2298 -0.6739 -0.0132 C.ar 1 <0> -0.0720 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0932 7 C7 1.3313 -2.0845 -0.0212 C.ar 1 <0> 0.3281 8 N1 0.1884 -2.8747 -0.0145 N.pl3 1 <0> -0.5631 9 N2 0.2992 -4.2361 -0.0223 N.3 1 <0> -0.5937 10 N3 2.5285 -2.6378 -0.0355 N.ar 1 <0> -0.2771 11 N4 3.6169 -1.9627 -0.0428 N.ar 1 <0> -0.2770 12 C8 3.6532 -0.6443 -0.0365 C.ar 1 <0> 0.3281 13 N5 4.8690 0.0285 -0.0455 N.pl3 1 <0> -0.5632 14 N6 6.0393 -0.6759 -0.0603 N.3 1 <0> -0.5937 15 H1 -0.9636 1.8786 0.0259 H 1 <0> 0.1330 16 H2 1.1232 3.1729 0.0083 H 1 <0> 0.1330 17 H3 3.2909 2.0519 -0.0195 H 1 <0> 0.1307 18 H4 -0.9229 -0.5616 0.0078 H 1 <0> 0.1307 19 H5 -0.6103 -4.6730 -0.0160 H 1 <0> 0.3551 20 H6 0.8457 -4.5499 -0.8104 H 1 <0> 0.3449 21 H7 6.8348 -0.0552 -0.0653 H 1 <0> 0.3551 22 H8 6.0855 -1.3167 0.7176 H 1 <0> 0.3449 23 H9 -0.6882 -2.4595 -0.0042 H 1 <0> 0.4081 24 H10 4.8867 0.9983 -0.0411 H 1 <0> 0.4081 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 17 1 8 4 12 ar 9 4 5 ar 10 5 6 ar 11 5 7 ar 12 6 18 1 13 7 8 1 14 7 10 ar 15 8 9 1 16 8 23 1 17 9 19 1 18 9 20 1 19 10 11 ar 20 11 12 ar 21 12 13 1 22 13 14 1 23 13 24 1 24 14 21 1 25 14 22 1 @MOLECULE ZINC00509440 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3795 0.0097 C.ar 1 <0> -0.0966 2 C2 1.1414 2.0349 0.3888 C.ar 1 <0> -0.1262 3 C3 2.3500 1.3694 0.3757 C.ar 1 <0> -0.0665 4 C4 2.4028 0.0333 -0.0207 C.ar 1 <0> -0.0745 5 C5 1.2321 -0.6220 -0.4018 C.ar 1 <0> -0.0887 6 C6 0.0295 0.0542 -0.3846 C.ar 1 <0> -0.1238 7 C7 3.6974 -0.6869 -0.0375 C.2 1 <0> 0.2860 8 N1 4.7685 0.0173 -0.1385 N.2 1 <0> -0.5190 9 C8 6.0957 -0.5958 -0.1703 C.3 1 <0> 0.2481 10 H1 6.2337 -1.2138 0.7169 H 1 <0> 0.0886 11 C9 6.2077 -1.4514 -1.4026 C.2 1 <0> 0.5181 12 O1 7.0273 -1.1638 -2.2490 O.2 1 <0> -0.4836 13 N2 5.4306 -2.5163 -1.5879 N.am 1 <0> -0.6597 14 C10 4.4944 -2.9884 -0.6804 C.ar 1 <0> 0.1777 15 C11 3.6615 -2.1539 0.0687 C.ar 1 <0> -0.1261 16 C12 2.7413 -2.7188 0.9645 C.ar 1 <0> -0.0487 17 C13 2.6586 -4.0851 1.1131 C.ar 1 <0> -0.0509 18 C14 3.4887 -4.9141 0.3755 C.ar 1 <0> -0.0625 19 C15 4.3980 -4.3719 -0.5201 C.ar 1 <0> -0.1302 20 Cl1 1.5147 -4.7695 2.2252 Cl 1 <0> -0.0507 21 O2 7.0943 0.4258 -0.2020 O.3 1 <0> -0.5173 22 H2 -0.9609 1.9033 0.0258 H 1 <0> 0.1271 23 H3 1.0992 3.0697 0.6953 H 1 <0> 0.1291 24 H4 3.2533 1.8822 0.6715 H 1 <0> 0.1341 25 H5 1.2669 -1.6565 -0.7101 H 1 <0> 0.1274 26 H6 -0.8777 -0.4522 -0.6794 H 1 <0> 0.1293 27 H7 5.5266 -2.9997 -2.4234 H 1 <0> 0.4195 28 H8 2.0923 -2.0769 1.5417 H 1 <0> 0.1498 29 H9 3.4242 -5.9856 0.4941 H 1 <0> 0.1484 30 H10 5.0429 -5.0224 -1.0923 H 1 <0> 0.1479 31 H11 7.0736 1.0198 0.5608 H 1 <0> 0.3941 @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 15 1 14 7 8 2 15 8 9 1 16 9 10 1 17 9 11 1 18 9 21 1 19 11 12 2 20 11 13 am 21 13 14 1 22 13 27 1 23 14 19 ar 24 14 15 ar 25 15 16 ar 26 16 17 ar 27 16 28 1 28 17 18 ar 29 17 20 1 30 18 19 ar 31 18 29 1 32 19 30 1 33 21 31 1 @MOLECULE ZINC22016981 59 59 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> 0.1023 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.0701 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.0592 5 N1 0.6338 -1.9624 -1.3257 N.3 1 <0> -0.5317 6 C4 1.3864 -2.5853 -0.2286 C.3 1 <0> 0.0345 7 C5 0.4103 -3.2254 0.7605 C.3 1 <0> -0.0052 8 N2 0.7544 -4.6421 0.9407 N.4 1 <0> -0.3636 9 C6 -0.4457 -5.4663 0.7452 C.3 1 <0> 0.0155 10 C7 -0.1525 -6.5576 -0.2863 C.3 1 <0> 0.0492 11 N3 -1.1278 -6.4709 -1.3814 N.3 1 <0> -0.5273 12 C8 -0.4523 -6.4142 -2.6847 C.3 1 <0> 0.0808 13 C9 -0.9677 -5.2092 -3.4742 C.3 1 <0> 0.0394 14 N4 0.1643 -4.3560 -3.8598 N.4 1 <0> -0.3688 15 C10 -0.0959 -2.9747 -3.4329 C.3 1 <0> -0.0127 16 C11 1.0981 -2.4557 -2.6292 C.3 1 <0> 0.0278 17 C12 0.3317 -4.3943 -5.3187 C.3 1 <0> -0.0816 18 C13 0.7195 -5.7872 -5.7434 C.2 1 <0> 0.4861 19 O1 0.8448 -6.6665 -4.9082 O.co2 1 <0> -0.6613 20 O2 0.9079 -6.0349 -6.9223 O.co2 1 <0> -0.6557 21 C14 -2.0784 -7.5897 -1.3295 C.3 1 <0> -0.0115 22 C15 -3.2005 -7.3411 -2.3043 C.2 1 <0> 0.5007 23 O3 -3.2076 -6.3261 -2.9797 O.co2 1 <0> -0.6883 24 O4 -4.1011 -8.1551 -2.4176 O.co2 1 <0> -0.6968 25 C16 1.2757 -4.8505 2.2982 C.3 1 <0> -0.0822 26 C17 1.7429 -6.2758 2.4437 C.2 1 <0> 0.4834 27 O5 1.6502 -7.0466 1.5036 O.co2 1 <0> -0.6619 28 O6 2.2135 -6.6582 3.5014 O.co2 1 <0> -0.6521 29 O7 0.6932 -0.4774 1.1597 O.3 1 <0> -0.5708 30 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0634 31 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0685 32 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0634 33 H5 0.2444 -0.0644 -2.1377 H 1 <0> 0.0960 34 H6 1.7648 -0.1951 -1.2215 H 1 <0> 0.0535 35 H7 2.0495 -3.3508 -0.6316 H 1 <0> 0.0700 36 H8 1.9772 -1.8260 0.2837 H 1 <0> 0.1078 37 H9 0.4749 -2.7109 1.7192 H 1 <0> 0.1273 38 H10 -0.6052 -3.1447 0.3726 H 1 <0> 0.1343 39 H11 -0.7280 -5.9274 1.6917 H 1 <0> 0.1139 40 H12 -1.2629 -4.8393 0.3886 H 1 <0> 0.1272 41 H13 0.8532 -6.4210 -0.6838 H 1 <0> 0.0742 42 H14 -0.2257 -7.5358 0.1888 H 1 <0> 0.0907 43 H15 0.6226 -6.3163 -2.5329 H 1 <0> 0.0606 44 H16 -0.6589 -7.3284 -3.2411 H 1 <0> 0.0876 45 H17 -1.4835 -5.5552 -4.3699 H 1 <0> 0.1240 46 H18 -1.6589 -4.6377 -2.8548 H 1 <0> 0.1366 47 H19 -0.2446 -2.3451 -4.3102 H 1 <0> 0.1200 48 H20 -0.9910 -2.9490 -2.8113 H 1 <0> 0.1409 49 H21 1.5781 -1.6435 -3.1751 H 1 <0> 0.0871 50 H22 1.8133 -3.2643 -2.4780 H 1 <0> 0.0808 51 H23 -0.6061 -4.1157 -5.7994 H 1 <0> 0.1218 52 H24 1.1131 -3.6938 -5.6133 H 1 <0> 0.1110 53 H25 -1.5658 -8.5146 -1.5937 H 1 <0> 0.0413 54 H26 -2.4849 -7.6746 -0.3217 H 1 <0> 0.0718 55 H27 2.1123 -4.1742 2.4740 H 1 <0> 0.1166 56 H28 0.4880 -4.6504 3.0246 H 1 <0> 0.1202 57 H29 0.2938 -0.2021 1.9962 H 1 <0> 0.3809 58 H30 1.0056 -4.6924 -3.4158 H 1 <0> 0.4059 59 H31 1.4572 -4.9060 0.2665 H 1 <0> 0.4123 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 4 1 7 2 29 1 8 4 5 1 9 4 33 1 10 4 34 1 11 5 16 1 12 5 6 1 13 6 7 1 14 6 35 1 15 6 36 1 16 7 8 1 17 7 37 1 18 7 38 1 19 8 9 1 20 8 25 1 21 8 59 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 21 1 30 12 13 1 31 12 43 1 32 12 44 1 33 13 14 1 34 13 45 1 35 13 46 1 36 14 15 1 37 14 17 1 38 14 58 1 39 15 16 1 40 15 47 1 41 15 48 1 42 16 49 1 43 16 50 1 44 17 18 1 45 17 51 1 46 17 52 1 47 18 19 2 48 18 20 1 49 21 22 1 50 21 53 1 51 21 54 1 52 22 23 2 53 22 24 1 54 25 26 1 55 25 55 1 56 25 56 1 57 26 27 2 58 26 28 1 59 29 57 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 ZINC22016976 59 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1514 1.5531 0.0095 C.3 1 <0> -0.1911 2 C2 0.1125 0.0236 0.0184 C.3 1 <0> 0.1081 3 H1 -0.9095 -0.3149 -0.1520 H 1 <0> 0.0504 4 C3 0.6009 -0.4911 1.3739 C.3 1 <0> 0.0100 5 N1 0.5706 -1.9949 1.3798 N.3 1 <0> -0.4389 6 C4 -0.8293 -2.3353 1.8177 C.3 1 <0> -0.0185 7 C5 -1.6562 -2.6057 0.5702 C.3 1 <0> -0.0108 8 N2 -2.7791 -3.5090 0.8229 N.4 1 <0> -0.3546 9 C6 -2.3616 -4.8944 0.5947 C.3 1 <0> 0.0016 10 C7 -1.7474 -5.5285 1.8341 C.3 1 <0> -0.0163 11 N3 -0.7444 -6.5574 1.3842 N.3 1 <0> -0.4201 12 C8 0.2001 -6.6936 2.5454 C.3 1 <0> -0.0026 13 C9 1.5036 -5.9904 2.1702 C.3 1 <0> 0.0166 14 N4 1.6719 -4.7872 2.9967 N.4 1 <0> -0.3615 15 C10 2.1623 -3.6775 2.1751 C.3 1 <0> 0.0047 16 C11 1.4305 -2.3910 2.5466 C.3 1 <0> -0.0140 17 C12 2.6296 -5.0639 4.0771 C.3 1 <0> -0.0887 18 C13 3.9723 -5.4037 3.4833 C.2 1 <0> 0.4885 19 O1 4.0965 -5.5045 2.2746 O.co2 1 <0> -0.6569 20 O2 4.9345 -5.5779 4.2115 O.co2 1 <0> -0.6500 21 C14 -1.5167 -7.8452 1.3701 C.3 1 <0> -0.0548 22 C15 -0.6942 -8.9170 0.7025 C.2 1 <0> 0.4942 23 O3 0.4183 -8.6557 0.2775 O.co2 1 <0> -0.6727 24 O4 -1.1412 -10.0455 0.5873 O.co2 1 <0> -0.6974 25 C16 -3.3643 -3.3180 2.1454 C.3 1 <0> -0.0879 26 C17 -4.5843 -4.1915 2.2858 C.2 1 <0> 0.4894 27 O5 -4.9307 -4.9078 1.3620 O.co2 1 <0> -0.6634 28 O6 -5.2248 -4.1819 3.3231 O.co2 1 <0> -0.6459 29 O7 0.9599 -0.4805 -1.0159 O.3 1 <0> -0.5482 30 H2 1.1734 1.8915 0.1799 H 1 <0> 0.0679 31 H3 -0.1965 1.9197 -0.9562 H 1 <0> 0.0643 32 H4 -0.4950 1.9375 0.7985 H 1 <0> 0.0652 33 H5 1.6208 -0.1476 1.5470 H 1 <0> 0.0927 34 H6 -0.0491 -0.1116 2.1623 H 1 <0> 0.0718 35 H7 -0.7609 -3.1995 2.4601 H 1 <0> 0.0842 36 H8 -1.2116 -1.4724 2.3549 H 1 <0> 0.0843 37 H9 -2.0361 -1.6613 0.1735 H 1 <0> 0.1182 38 H10 -1.0099 -3.0588 -0.1918 H 1 <0> 0.1431 39 H11 -3.2267 -5.4809 0.2757 H 1 <0> 0.1518 40 H12 -1.6248 -4.9048 -0.2173 H 1 <0> 0.1286 41 H13 -1.2209 -4.8130 2.4447 H 1 <0> 0.0599 42 H14 -2.5057 -6.0561 2.4064 H 1 <0> 0.0820 43 H15 -0.2565 -6.2276 3.4101 H 1 <0> 0.0541 44 H16 0.3738 -7.7502 2.7147 H 1 <0> 0.1116 45 H17 2.3463 -6.6649 2.3349 H 1 <0> 0.1471 46 H18 1.4701 -5.7068 1.1152 H 1 <0> 0.1426 47 H19 3.2348 -3.5493 2.3421 H 1 <0> 0.1449 48 H20 1.9879 -3.8991 1.1183 H 1 <0> 0.1436 49 H21 2.1361 -1.5878 2.7319 H 1 <0> 0.1088 50 H22 0.7824 -2.5459 3.4030 H 1 <0> 0.0694 51 H23 2.7255 -4.1832 4.7121 H 1 <0> 0.1160 52 H24 2.2726 -5.9041 4.6728 H 1 <0> 0.1218 53 H25 -1.7421 -8.1449 2.3936 H 1 <0> 0.0510 54 H26 -2.4468 -7.7051 0.8194 H 1 <0> 0.0802 55 H27 -2.6341 -3.5884 2.9083 H 1 <0> 0.1140 56 H28 -3.6492 -2.2733 2.2693 H 1 <0> 0.1197 57 H29 0.7088 -0.1938 -1.9047 H 1 <0> 0.3776 58 H30 0.7734 -4.5357 3.3956 H 1 <0> 0.3853 59 H31 -3.5074 -3.2919 0.1305 H 1 <0> 0.4291 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 4 1 7 2 29 1 8 4 5 1 9 4 33 1 10 4 34 1 11 5 16 1 12 5 6 1 13 6 7 1 14 6 35 1 15 6 36 1 16 7 8 1 17 7 37 1 18 7 38 1 19 8 9 1 20 8 25 1 21 8 59 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 21 1 30 12 13 1 31 12 43 1 32 12 44 1 33 13 14 1 34 13 45 1 35 13 46 1 36 14 15 1 37 14 17 1 38 14 58 1 39 15 16 1 40 15 47 1 41 15 48 1 42 16 49 1 43 16 50 1 44 17 18 1 45 17 51 1 46 17 52 1 47 18 19 2 48 18 20 1 49 21 22 1 50 21 53 1 51 21 54 1 52 22 23 2 53 22 24 1 54 25 26 1 55 25 55 1 56 25 56 1 57 26 27 2 58 26 28 1 59 29 57 1 @MOLECULE ZINC01530981 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1445 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0322 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1424 4 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1433 5 C5 0.6911 -0.4788 -1.2091 C.1 1 <0> -0.0728 6 C6 1.2406 -0.8574 -2.1750 C.1 1 <0> -0.2151 7 C7 1.9108 -1.3192 -3.3531 C.2 1 <0> 0.0530 8 C8 2.0479 -2.6226 -3.5717 C.2 1 <0> -0.2263 9 C9 2.7533 -3.1086 -4.8116 C.3 1 <0> 0.0348 10 N1 3.8503 -4.0082 -4.4301 N.4 1 <0> -0.3855 11 C10 4.8621 -3.2547 -3.6775 C.3 1 <0> -0.0509 12 C11 4.4614 -4.5755 -5.6395 C.3 1 <0> 0.0439 13 C12 5.5039 -5.5904 -5.2468 C.ar 1 <0> -0.1602 14 C13 6.8222 -5.2513 -5.2444 C.ar 1 <0> -0.0593 15 C14 7.8002 -6.1760 -4.8843 C.ar 1 <0> -0.1326 16 C15 7.4658 -7.4457 -4.5250 C.ar 1 <0> -0.0582 17 C16 6.1151 -7.8326 -4.5154 C.ar 1 <0> -0.0585 18 C17 5.1197 -6.8899 -4.8757 C.ar 1 <0> -0.0303 19 C18 3.7682 -7.2754 -4.8605 C.ar 1 <0> -0.1518 20 C19 3.4336 -8.5429 -4.4955 C.ar 1 <0> -0.0783 21 C20 4.4119 -9.4679 -4.1349 C.ar 1 <0> -0.1164 22 C21 5.7313 -9.1345 -4.1507 C.ar 1 <0> -0.0847 23 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0617 24 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0624 25 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0744 26 H4 0.2319 -0.1594 2.1383 H 1 <0> 0.0749 27 H5 0.7568 -1.6008 1.2356 H 1 <0> 0.0599 28 H6 1.7647 -0.1336 1.2338 H 1 <0> 0.0611 29 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0622 30 H8 -1.4185 -1.6235 0.0069 H 1 <0> 0.0604 31 H9 -1.9435 -0.1821 0.9097 H 1 <0> 0.0750 32 H10 2.3049 -0.6081 -4.0640 H 1 <0> 0.1420 33 H11 1.6539 -3.3338 -2.8608 H 1 <0> 0.1367 34 H12 2.0468 -3.6454 -5.4448 H 1 <0> 0.1391 35 H13 3.1560 -2.2560 -5.3583 H 1 <0> 0.1343 36 H14 4.4086 -2.8337 -2.7801 H 1 <0> 0.1237 37 H15 5.6760 -3.9221 -3.3944 H 1 <0> 0.1224 38 H16 5.2524 -2.4491 -4.2995 H 1 <0> 0.1227 39 H17 3.6927 -5.0588 -6.2425 H 1 <0> 0.1372 40 H18 4.9295 -3.7790 -6.2179 H 1 <0> 0.1388 41 H19 7.1145 -4.2505 -5.5261 H 1 <0> 0.1333 42 H20 8.8392 -5.8812 -4.8908 H 1 <0> 0.1376 43 H21 8.2347 -8.1521 -4.2489 H 1 <0> 0.1399 44 H22 2.9992 -6.5691 -5.1367 H 1 <0> 0.1193 45 H23 2.3943 -8.8365 -4.4846 H 1 <0> 0.1323 46 H24 4.1193 -10.4674 -3.8489 H 1 <0> 0.1343 47 H25 6.4784 -9.8620 -3.8696 H 1 <0> 0.1378 48 H26 3.4890 -4.7538 -3.8544 H 1 <0> 0.4238 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 26 1 9 3 27 1 10 3 28 1 11 4 29 1 12 4 30 1 13 4 31 1 14 5 6 3 15 6 7 1 16 7 8 2 17 7 32 1 18 8 9 1 19 8 33 1 20 9 10 1 21 9 34 1 22 9 35 1 23 10 11 1 24 10 12 1 25 10 48 1 26 11 36 1 27 11 37 1 28 11 38 1 29 12 13 1 30 12 39 1 31 12 40 1 32 13 18 ar 33 13 14 ar 34 14 15 ar 35 14 41 1 36 15 16 ar 37 15 42 1 38 16 17 ar 39 16 43 1 40 17 22 ar 41 17 18 ar 42 18 19 ar 43 19 20 ar 44 19 44 1 45 20 21 ar 46 20 45 1 47 21 22 ar 48 21 46 1 49 22 47 1 @MOLECULE ZINC01530977 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0497 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.3849 3 C2 0.6897 -0.4778 -1.2066 C.3 1 <0> 0.0356 4 C3 -0.1057 -0.0832 -2.4243 C.2 1 <0> -0.2490 5 C4 0.4691 0.6145 -3.3939 C.2 1 <0> -0.0171 6 C5 -0.3109 1.0016 -4.5883 C.ar 1 <0> -0.0988 7 C6 -1.6541 0.6391 -4.6956 C.ar 1 <0> -0.1003 8 C7 -2.3767 1.0034 -5.8131 C.ar 1 <0> -0.1210 9 C8 -1.7722 1.7262 -6.8260 C.ar 1 <0> -0.0951 10 C9 -0.4407 2.0884 -6.7259 C.ar 1 <0> -0.1193 11 C10 0.2911 1.7360 -5.6106 C.ar 1 <0> -0.0904 12 C11 0.7126 -0.4907 1.1921 C.3 1 <0> 0.0437 13 C12 -0.0593 -0.1093 2.4290 C.ar 1 <0> -0.1597 14 C13 0.3150 0.9751 3.1618 C.ar 1 <0> -0.0597 15 C14 -0.3863 1.3431 4.3081 C.ar 1 <0> -0.1324 16 C15 -1.4659 0.6287 4.7288 C.ar 1 <0> -0.0585 17 C16 -1.8822 -0.4969 3.9982 C.ar 1 <0> -0.0583 18 C17 -1.1725 -0.8676 2.8285 C.ar 1 <0> -0.0304 19 C18 -1.5926 -1.9902 2.0945 C.ar 1 <0> -0.1516 20 C19 -2.6755 -2.7009 2.5119 C.ar 1 <0> -0.0785 21 C20 -3.3773 -2.3325 3.6585 C.ar 1 <0> -0.1164 22 C21 -2.9917 -1.2595 4.4017 C.ar 1 <0> -0.0848 23 H1 1.0047 1.8421 0.0024 H 1 <0> 0.1214 24 H2 -0.5450 1.8259 -0.8730 H 1 <0> 0.1241 25 H3 -0.5280 1.8163 0.9069 H 1 <0> 0.1215 26 H4 1.6817 -0.0294 -1.2596 H 1 <0> 0.1309 27 H5 0.7830 -1.5632 -1.1697 H 1 <0> 0.1357 28 H6 -1.1439 -0.3688 -2.5070 H 1 <0> 0.1365 29 H7 1.5074 0.9002 -3.3112 H 1 <0> 0.1303 30 H8 -2.1269 0.0742 -3.9058 H 1 <0> 0.1236 31 H9 -3.4163 0.7234 -5.8974 H 1 <0> 0.1298 32 H10 -2.3420 2.0087 -7.6989 H 1 <0> 0.1307 33 H11 0.0256 2.6521 -7.5204 H 1 <0> 0.1318 34 H12 1.3291 2.0238 -5.5313 H 1 <0> 0.1290 35 H13 0.8051 -1.5756 1.1418 H 1 <0> 0.1366 36 H14 1.7055 -0.0428 1.2310 H 1 <0> 0.1379 37 H15 1.1686 1.5588 2.8501 H 1 <0> 0.1331 38 H16 -0.0684 2.2080 4.8715 H 1 <0> 0.1375 39 H17 -1.9995 0.9253 5.6197 H 1 <0> 0.1398 40 H18 -1.0590 -2.2871 1.2037 H 1 <0> 0.1192 41 H19 -2.9962 -3.5631 1.9461 H 1 <0> 0.1322 42 H20 -4.2336 -2.9135 3.9676 H 1 <0> 0.1342 43 H21 -3.5447 -0.9864 5.2883 H 1 <0> 0.1378 44 H22 -0.9445 -0.3533 0.0092 H 1 <0> 0.4230 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 12 1 7 2 44 1 8 3 4 1 9 3 26 1 10 3 27 1 11 4 5 2 12 4 28 1 13 5 6 1 14 5 29 1 15 6 11 ar 16 6 7 ar 17 7 8 ar 18 7 30 1 19 8 9 ar 20 8 31 1 21 9 10 ar 22 9 32 1 23 10 11 ar 24 10 33 1 25 11 34 1 26 12 13 1 27 12 35 1 28 12 36 1 29 13 18 ar 30 13 14 ar 31 14 15 ar 32 14 37 1 33 15 16 ar 34 15 38 1 35 16 17 ar 36 16 39 1 37 17 22 ar 38 17 18 ar 39 18 19 ar 40 19 20 ar 41 19 40 1 42 20 21 ar 43 20 41 1 44 21 22 ar 45 21 42 1 46 22 43 1 @MOLECULE ZINC01530975 52 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5025 1.8167 0.0631 C.3 1 <0> -0.1417 2 C2 0.3583 0.2935 0.0511 C.3 1 <0> -0.0387 3 C3 1.0684 -0.2956 1.2716 C.3 1 <0> -0.1428 4 C4 -1.1250 -0.0787 0.0950 C.3 1 <0> -0.1500 5 C5 0.9781 -0.2598 -1.2062 C.ar 1 <0> -0.0280 6 C6 0.2040 -0.9730 -2.1023 C.ar 1 <0> -0.1178 7 C7 0.7724 -1.4806 -3.2556 C.ar 1 <0> -0.0893 8 C8 2.1149 -1.2745 -3.5131 C.ar 1 <0> -0.1688 9 C9 2.8887 -0.5604 -2.6175 C.ar 1 <0> -0.0904 10 C10 2.3193 -0.0492 -1.4662 C.ar 1 <0> -0.1129 11 C11 2.7348 -1.8286 -4.7699 C.3 1 <0> 0.0437 12 N1 2.6278 -0.8360 -5.8475 N.4 1 <0> -0.3856 13 C12 3.4312 0.3456 -5.5063 C.3 1 <0> -0.0527 14 C13 3.1230 -1.4192 -7.1015 C.3 1 <0> 0.0437 15 C14 2.8849 -0.4531 -8.2333 C.ar 1 <0> -0.1596 16 C15 3.9224 0.2549 -8.7582 C.ar 1 <0> -0.0582 17 C16 3.7216 1.1526 -9.8047 C.ar 1 <0> -0.1317 18 C17 2.4821 1.3480 -10.3324 C.ar 1 <0> -0.0592 19 C18 1.3867 0.6351 -9.8166 C.ar 1 <0> -0.0580 20 C19 1.5920 -0.2827 -8.7562 C.ar 1 <0> -0.0310 21 C20 0.4971 -1.0002 -8.2443 C.ar 1 <0> -0.1539 22 C21 -0.7410 -0.8091 -8.7759 C.ar 1 <0> -0.0771 23 C22 -0.9417 0.0887 -9.8230 C.ar 1 <0> -0.1168 24 C23 0.0922 0.8105 -10.3351 C.ar 1 <0> -0.0837 25 H1 1.5593 2.0818 0.0318 H 1 <0> 0.0585 26 H2 -0.0033 2.2364 -0.8064 H 1 <0> 0.0573 27 H3 0.0543 2.2169 0.9726 H 1 <0> 0.0675 28 H4 0.6201 0.1046 2.1810 H 1 <0> 0.0674 29 H5 0.9656 -1.3808 1.2630 H 1 <0> 0.0589 30 H6 2.1251 -0.0305 1.2403 H 1 <0> 0.0589 31 H7 -1.6309 0.3410 -0.7745 H 1 <0> 0.0600 32 H8 -1.2278 -1.1638 0.0864 H 1 <0> 0.0610 33 H9 -1.5733 0.3215 1.0044 H 1 <0> 0.0670 34 H10 -0.8448 -1.1341 -1.9012 H 1 <0> 0.1395 35 H11 0.1678 -2.0384 -3.9554 H 1 <0> 0.1295 36 H12 3.9376 -0.3997 -2.8184 H 1 <0> 0.1303 37 H13 2.9231 0.5118 -0.7683 H 1 <0> 0.1341 38 H14 3.7853 -2.0551 -4.5876 H 1 <0> 0.1367 39 H15 2.2121 -2.7395 -5.0618 H 1 <0> 0.1351 40 H16 3.4270 1.0423 -6.3446 H 1 <0> 0.1224 41 H17 3.0072 0.8319 -4.6277 H 1 <0> 0.1232 42 H18 4.4554 0.0395 -5.2934 H 1 <0> 0.1228 43 H19 4.1909 -1.6187 -7.0127 H 1 <0> 0.1388 44 H20 2.5947 -2.3513 -7.3022 H 1 <0> 0.1366 45 H21 4.9159 0.1190 -8.3572 H 1 <0> 0.1339 46 H22 4.5619 1.7018 -10.2029 H 1 <0> 0.1377 47 H23 2.3413 2.0477 -11.1430 H 1 <0> 0.1400 48 H24 0.6377 -1.6997 -7.4336 H 1 <0> 0.1169 49 H25 -1.5805 -1.3616 -8.3807 H 1 <0> 0.1322 50 H26 -1.9345 0.2213 -10.2270 H 1 <0> 0.1344 51 H27 -0.0785 1.5032 -11.1460 H 1 <0> 0.1380 52 H28 1.6625 -0.5651 -5.9607 H 1 <0> 0.4219 @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 5 1 8 3 28 1 9 3 29 1 10 3 30 1 11 4 31 1 12 4 32 1 13 4 33 1 14 5 10 ar 15 5 6 ar 16 6 7 ar 17 6 34 1 18 7 8 ar 19 7 35 1 20 8 9 ar 21 8 11 1 22 9 10 ar 23 9 36 1 24 10 37 1 25 11 12 1 26 11 38 1 27 11 39 1 28 12 13 1 29 12 14 1 30 12 52 1 31 13 40 1 32 13 41 1 33 13 42 1 34 14 15 1 35 14 43 1 36 14 44 1 37 15 20 ar 38 15 16 ar 39 16 17 ar 40 16 45 1 41 17 18 ar 42 17 46 1 43 18 19 ar 44 18 47 1 45 19 24 ar 46 19 20 ar 47 20 21 ar 48 21 22 ar 49 21 48 1 50 22 23 ar 51 22 49 1 52 23 24 ar 53 23 50 1 54 24 51 1 @MOLECULE ZINC01530968 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4347 0.4914 -0.1761 C.ar 1 <0> -0.0751 2 C2 0.6198 1.2493 0.2987 C.ar 1 <0> -0.0582 3 C3 1.9069 0.7298 0.2881 C.ar 1 <0> 0.1440 4 C4 2.1327 -0.5490 -0.1989 C.ar 1 <0> -0.0769 5 C5 1.0758 -1.3039 -0.6728 C.ar 1 <0> 0.0038 6 C6 -0.2076 -0.7838 -0.6614 C.ar 1 <0> -0.0337 7 Cl1 -1.5333 -1.7337 -1.2565 Cl 1 <0> -0.0298 8 Cl2 1.3579 -2.9044 -1.2830 Cl 1 <0> -0.0089 9 C7 3.5293 -1.1151 -0.2119 C.3 1 <0> -0.0386 10 C8 3.8552 -1.6795 1.1468 C.ar 1 <0> -0.0799 11 C9 3.4012 -2.9411 1.5013 C.ar 1 <0> 0.1427 12 C10 3.7030 -3.4591 2.7532 C.ar 1 <0> -0.0465 13 C11 4.4556 -2.7169 3.6445 C.ar 1 <0> -0.0778 14 C12 4.9076 -1.4587 3.2893 C.ar 1 <0> -0.0300 15 C13 4.6119 -0.9424 2.0387 C.ar 1 <0> -0.0218 16 Cl3 5.1861 0.6342 1.5932 Cl 1 <0> -0.0082 17 Cl4 5.8524 -0.5286 4.4100 Cl 1 <0> -0.0280 18 Cl5 3.1355 -5.0378 3.1998 Cl 1 <0> -0.0290 19 O1 2.6610 -3.6694 0.6238 O.3 1 <0> -0.4615 20 O2 2.9449 1.4737 0.7541 O.3 1 <0> -0.4701 21 Cl6 0.3342 2.8499 0.9071 Cl 1 <0> -0.0329 22 H1 -1.4369 0.8937 -0.1638 H 1 <0> 0.1575 23 H2 3.5937 -1.9062 -0.9590 H 1 <0> 0.1040 24 H3 4.2392 -0.3252 -0.4571 H 1 <0> 0.1122 25 H4 4.6903 -3.1195 4.6187 H 1 <0> 0.1585 26 H5 3.1878 -4.1933 0.0050 H 1 <0> 0.3923 27 H6 3.0445 1.4512 1.7157 H 1 <0> 0.3920 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 3 ar 5 2 21 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 9 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 9 10 1 14 9 23 1 15 9 24 1 16 10 15 ar 17 10 11 ar 18 11 12 ar 19 11 19 1 20 12 13 ar 21 12 18 1 22 13 14 ar 23 13 25 1 24 14 15 ar 25 14 17 1 26 15 16 1 27 19 26 1 28 20 27 1 @MOLECULE ZINC01530962 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1787 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> -0.0855 4 C4 -2.1494 -0.0402 1.2717 C.3 1 <0> 0.2800 5 F1 -3.4619 -0.5245 1.2816 F 1 <0> -0.1847 6 F2 -1.4728 -0.5037 2.4051 F 1 <0> -0.1561 7 C5 -1.4129 -2.0405 0.0046 C.2 1 <0> 0.4948 8 O1 -0.8680 -2.6478 0.9106 O.co2 1 <0> -0.6001 9 O2 -1.9412 -2.6523 -0.9081 O.co2 1 <0> -0.6449 10 N1 -2.1438 -0.0470 -1.1772 N.4 1 <0> -0.6066 11 C6 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0050 12 N2 1.3968 3.5242 0.0076 N.4 1 <0> -0.6388 13 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0841 14 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0999 15 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.1099 16 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.1339 17 H5 -2.1642 1.0497 1.2777 H 1 <0> 0.1129 18 H6 -1.6715 -0.3724 -2.0074 H 1 <0> 0.4445 19 H7 -3.0904 -0.3963 -1.1701 H 1 <0> 0.4457 20 H8 1.9439 1.6943 0.8826 H 1 <0> 0.1458 21 H9 1.9269 1.7038 -0.8972 H 1 <0> 0.1424 22 H10 0.9088 3.8584 -0.8098 H 1 <0> 0.4346 23 H11 0.9245 3.8496 0.8378 H 1 <0> 0.4375 24 H12 2.3434 3.8734 0.0005 H 1 <0> 0.4449 25 H13 -2.1575 0.9619 -1.1717 H 1 <0> 0.4074 @BOND 1 1 2 1 2 1 11 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 7 1 10 3 10 1 11 4 5 1 12 4 6 1 13 4 17 1 14 7 8 2 15 7 9 1 16 10 18 1 17 10 19 1 18 10 25 1 19 11 12 1 20 11 20 1 21 11 21 1 22 12 22 1 23 12 23 1 24 12 24 1 @MOLECULE ZINC01530961 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0261 1.5151 -0.1464 C.3 1 <0> -0.1681 2 C2 0.0051 0.0017 0.0761 C.3 1 <0> -0.1219 3 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> -0.0789 4 C4 -1.3956 -2.0595 0.2555 C.3 1 <0> 0.2751 5 F1 -0.7030 -2.5968 -0.8349 F 1 <0> -0.2001 6 F2 -0.7509 -2.4231 1.4426 F 1 <0> -0.1528 7 C5 -2.1288 0.0474 1.3384 C.2 1 <0> 0.4940 8 O1 -3.1356 0.7186 1.1895 O.co2 1 <0> -0.6506 9 O2 -1.6901 -0.1533 2.4581 O.co2 1 <0> -0.5978 10 N1 -2.1465 -0.1514 -1.0834 N.4 1 <0> -0.6084 11 C6 1.3978 2.0704 -0.0758 C.3 1 <0> -0.0033 12 N2 1.3678 3.5235 -0.2893 N.4 1 <0> -0.6379 13 H1 -0.4515 1.7295 -1.1267 H 1 <0> 0.0808 14 H2 -0.6373 1.9832 0.6252 H 1 <0> 0.1119 15 H3 0.5361 -0.4757 -0.7474 H 1 <0> 0.0980 16 H4 0.5162 -0.2173 1.0136 H 1 <0> 0.1305 17 H5 -2.4155 -2.4441 0.2634 H 1 <0> 0.1313 18 H6 -1.6764 -0.5408 -1.8867 H 1 <0> 0.4219 19 H7 -3.0907 -0.5048 -1.0422 H 1 <0> 0.4431 20 H8 1.8232 1.8560 0.9046 H 1 <0> 0.1436 21 H9 2.0090 1.6023 -0.8473 H 1 <0> 0.1382 22 H10 0.9741 3.7220 -1.1969 H 1 <0> 0.4339 23 H11 0.8020 3.9568 0.4249 H 1 <0> 0.4401 24 H12 2.3069 3.8897 -0.2428 H 1 <0> 0.4429 25 H13 -2.1670 0.8545 -1.1605 H 1 <0> 0.4346 @BOND 1 1 2 1 2 1 11 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 7 1 10 3 10 1 11 4 5 1 12 4 6 1 13 4 17 1 14 7 8 2 15 7 9 1 16 10 18 1 17 10 19 1 18 10 25 1 19 11 12 1 20 11 20 1 21 11 21 1 22 12 22 1 23 12 23 1 24 12 24 1 @MOLECULE ZINC01530951 42 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1499 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1324 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1063 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.0582 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1404 6 C6 -0.6726 -2.5703 1.2440 C.3 1 <0> 0.0954 7 O1 -1.3414 -2.1095 2.4197 O.3 1 <0> -0.3553 8 C7 -0.8136 -2.4706 3.6045 C.2 1 <0> 0.6503 9 O2 0.1876 -3.1583 3.6392 O.2 1 <0> -0.5720 10 N1 -1.3957 -2.0694 4.7519 N.am 1 <0> -0.8250 11 C8 -0.6964 -2.5569 -1.2543 C.3 1 <0> 0.0963 12 O3 -1.3876 -2.0835 -2.4120 O.3 1 <0> -0.3562 13 C9 -0.8825 -2.4319 -3.6105 C.2 1 <0> 0.6474 14 O4 0.1178 -3.1191 -3.6717 O.2 1 <0> -0.5688 15 N2 -1.4864 -2.0184 -4.7422 N.am 1 <0> -0.7049 16 C10 -0.9368 -2.3975 -6.0463 C.3 1 <0> 0.1529 17 C11 -2.0502 -2.3735 -7.0954 C.3 1 <0> -0.1623 18 C12 0.1604 -1.4083 -6.4444 C.3 1 <0> -0.1678 19 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0536 20 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0540 21 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0541 22 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0617 23 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0616 24 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.0741 25 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0743 26 H8 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0671 27 H9 -2.8332 -3.6829 0.0093 H 1 <0> 0.0563 28 H10 -3.3581 -2.2415 0.9121 H 1 <0> 0.0668 29 H11 -0.6578 -3.6602 1.2380 H 1 <0> 0.0737 30 H12 0.3500 -2.1930 1.2363 H 1 <0> 0.0774 31 H13 -2.1950 -1.5204 4.7242 H 1 <0> 0.4092 32 H14 -1.0155 -2.3296 5.6055 H 1 <0> 0.4272 33 H15 0.3262 -2.1796 -1.2621 H 1 <0> 0.0764 34 H16 -0.6816 -3.6468 -1.2603 H 1 <0> 0.0727 35 H17 -2.2849 -1.4699 -4.6933 H 1 <0> 0.4065 36 H18 -0.5164 -3.4013 -5.9855 H 1 <0> 0.0922 37 H19 -2.4706 -1.3697 -7.1562 H 1 <0> 0.0640 38 H20 -1.6413 -2.6555 -8.0656 H 1 <0> 0.0787 39 H21 -2.8319 -3.0782 -6.8118 H 1 <0> 0.0643 40 H22 0.9536 -1.4253 -5.6969 H 1 <0> 0.0617 41 H23 0.5693 -1.6903 -7.4146 H 1 <0> 0.0707 42 H24 -0.2600 -0.4044 -6.5051 H 1 <0> 0.0591 @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 6 1 13 4 11 1 14 5 26 1 15 5 27 1 16 5 28 1 17 6 7 1 18 6 29 1 19 6 30 1 20 7 8 1 21 8 9 2 22 8 10 am 23 10 31 1 24 10 32 1 25 11 12 1 26 11 33 1 27 11 34 1 28 12 13 1 29 13 14 2 30 13 15 am 31 15 16 1 32 15 35 1 33 16 17 1 34 16 18 1 35 16 36 1 36 17 37 1 37 17 38 1 38 17 39 1 39 18 40 1 40 18 41 1 41 18 42 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 ZINC01530950 42 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1499 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1324 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1063 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.0582 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1404 6 C6 -0.6964 -2.5569 -1.2543 C.3 1 <0> 0.0954 7 O1 -1.3876 -2.0835 -2.4120 O.3 1 <0> -0.3553 8 C7 -0.8825 -2.4319 -3.6105 C.2 1 <0> 0.6502 9 O2 0.1178 -3.1191 -3.6717 O.2 1 <0> -0.5720 10 N1 -1.4864 -2.0184 -4.7422 N.am 1 <0> -0.8250 11 C8 -0.6726 -2.5703 1.2440 C.3 1 <0> 0.0963 12 O3 -1.3414 -2.1095 2.4197 O.3 1 <0> -0.3562 13 C9 -0.8136 -2.4706 3.6045 C.2 1 <0> 0.6474 14 O4 0.1876 -3.1583 3.6392 O.2 1 <0> -0.5689 15 N2 -1.3957 -2.0694 4.7519 N.am 1 <0> -0.7049 16 C10 -0.8214 -2.4624 6.0411 C.3 1 <0> 0.1529 17 C11 -1.2242 -1.4448 7.1103 C.3 1 <0> -0.1622 18 C12 -1.3439 -3.8464 6.4315 C.3 1 <0> -0.1679 19 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0536 20 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0540 21 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0540 22 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0616 23 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0618 24 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.0744 25 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0741 26 H8 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0668 27 H9 -2.8332 -3.6829 0.0093 H 1 <0> 0.0563 28 H10 -3.3581 -2.2415 0.9121 H 1 <0> 0.0671 29 H11 0.3262 -2.1796 -1.2621 H 1 <0> 0.0774 30 H12 -0.6816 -3.6468 -1.2603 H 1 <0> 0.0737 31 H13 -2.2849 -1.4699 -4.6933 H 1 <0> 0.4092 32 H14 -1.1225 -2.2694 -5.6057 H 1 <0> 0.4272 33 H15 -0.6578 -3.6602 1.2380 H 1 <0> 0.0726 34 H16 0.3500 -2.1930 1.2363 H 1 <0> 0.0764 35 H17 -2.1950 -1.5204 4.7242 H 1 <0> 0.4065 36 H18 0.2652 -2.4937 5.9603 H 1 <0> 0.0922 37 H19 -2.3108 -1.4135 7.1910 H 1 <0> 0.0640 38 H20 -0.7969 -1.7372 8.0695 H 1 <0> 0.0787 39 H21 -0.8519 -0.4589 6.8321 H 1 <0> 0.0643 40 H22 -1.0570 -4.5713 5.6698 H 1 <0> 0.0618 41 H23 -0.9166 -4.1387 7.3907 H 1 <0> 0.0707 42 H24 -2.4305 -3.8150 6.5123 H 1 <0> 0.0591 @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 6 1 13 4 11 1 14 5 26 1 15 5 27 1 16 5 28 1 17 6 7 1 18 6 29 1 19 6 30 1 20 7 8 1 21 8 9 2 22 8 10 am 23 10 31 1 24 10 32 1 25 11 12 1 26 11 33 1 27 11 34 1 28 12 13 1 29 13 14 2 30 13 15 am 31 15 16 1 32 15 35 1 33 16 17 1 34 16 18 1 35 16 36 1 36 17 37 1 37 17 38 1 38 17 39 1 39 18 40 1 40 18 41 1 41 18 42 1 @MOLECULE ZINC01530948 29 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0856 1.4485 -0.3866 C.ar 1 <0> -0.0904 2 C2 1.0624 2.0320 0.3983 C.ar 1 <0> -0.0921 3 C3 2.1786 1.3071 0.7855 C.ar 1 <0> -0.0391 4 C4 2.3149 -0.0117 0.3828 C.ar 1 <0> -0.1413 5 C5 1.3187 -0.6068 -0.4172 C.ar 1 <0> -0.1385 6 C6 0.2085 0.1302 -0.7970 C.ar 1 <0> -0.0402 7 C7 1.7703 -1.9930 -0.6609 C.2 1 <0> 0.5807 8 O1 1.1767 -2.8275 -1.3137 O.2 1 <0> -0.4473 9 N1 2.9491 -2.1754 -0.0390 N.am 1 <0> -0.5699 10 C8 3.3383 -1.0563 0.5981 C.2 1 <0> 0.5711 11 O2 4.3597 -0.9260 1.2422 O.2 1 <0> -0.4557 12 C9 3.7088 -3.4280 -0.0532 C.3 1 <0> 0.1242 13 H1 3.3237 -4.0787 -0.8383 H 1 <0> 0.1544 14 C10 3.5709 -4.1260 1.3040 C.3 1 <0> -0.1402 15 C11 4.2179 -3.2419 2.3755 C.3 1 <0> -0.1504 16 C12 5.6439 -2.9559 1.9854 C.2 1 <0> 0.5461 17 O3 6.4692 -2.7600 2.8515 O.2 1 <0> -0.4970 18 N2 6.0189 -2.9141 0.6981 N.am 1 <0> -0.6603 19 C13 5.1624 -3.1320 -0.3128 C.2 1 <0> 0.5232 20 O4 5.5656 -3.0903 -1.4553 O.2 1 <0> -0.4808 21 H2 -0.7816 2.0223 -0.6784 H 1 <0> 0.1464 22 H3 0.9553 3.0599 0.7118 H 1 <0> 0.1461 23 H4 2.9390 1.7684 1.3983 H 1 <0> 0.1449 24 H5 -0.5579 -0.3206 -1.4100 H 1 <0> 0.1461 25 H6 2.5156 -4.2696 1.5362 H 1 <0> 0.1056 26 H7 4.0761 -5.0914 1.2721 H 1 <0> 0.1056 27 H8 3.6672 -2.3046 2.4555 H 1 <0> 0.1136 28 H9 4.1994 -3.7593 3.3346 H 1 <0> 0.1189 29 H10 6.9457 -2.7188 0.4889 H 1 <0> 0.4164 @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 10 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 24 1 13 7 8 2 14 7 9 am 15 9 10 am 16 9 12 1 17 10 11 2 18 12 13 1 19 12 19 1 20 12 14 1 21 14 15 1 22 14 25 1 23 14 26 1 24 15 16 1 25 15 27 1 26 15 28 1 27 16 17 2 28 16 18 am 29 18 19 am 30 18 29 1 31 19 20 2 @MOLECULE ZINC00020253 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3752 0.0096 C.ar 1 <0> -0.1128 2 C2 1.1683 2.0900 0.0021 C.ar 1 <0> -0.0853 3 C3 2.3827 1.4248 -0.0135 C.ar 1 <0> -0.0801 4 C4 2.4125 0.0494 -0.0211 C.ar 1 <0> -0.0699 5 C5 1.2226 -0.6819 -0.0132 C.ar 1 <0> -0.1506 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0457 7 C7 1.5619 -2.1178 -0.0242 C.2 1 <0> 0.5711 8 O1 0.7510 -3.0233 -0.0214 O.2 1 <0> -0.5059 9 N1 2.8961 -2.2814 -0.0383 N.am 1 <0> -0.7333 10 C8 3.5334 -0.9597 -0.0376 C.3 1 <0> 0.4302 11 C9 4.3679 -0.7865 -1.2804 C.ar 1 <0> -0.1501 12 C10 4.0419 -1.4766 -2.4333 C.ar 1 <0> -0.0234 13 C11 4.8071 -1.3185 -3.5732 C.ar 1 <0> -0.1256 14 C12 5.8993 -0.4690 -3.5607 C.ar 1 <0> 0.0634 15 C13 6.2246 0.2215 -2.4071 C.ar 1 <0> -0.6749 16 C14 5.4554 0.0665 -1.2690 C.ar 1 <0> 0.0181 17 S1 7.6152 1.3034 -2.3902 S.o2 1 <0> 2.6988 18 O2 7.5000 2.1308 -3.5397 O.2 1 <0> -0.9422 19 O3 7.7008 1.8343 -1.0749 O.2 1 <0> -0.9520 20 N2 8.9647 0.3697 -2.6124 N.pl3 1 <0> -1.2428 21 Cl1 6.8613 -0.2704 -4.9921 Cl 1 <0> -0.0261 22 O4 4.3479 -0.8079 1.1267 O.3 1 <0> -0.5328 23 H1 -0.9606 1.8997 0.0259 H 1 <0> 0.1398 24 H2 1.1458 3.1698 0.0081 H 1 <0> 0.1405 25 H3 3.3058 1.9854 -0.0200 H 1 <0> 0.1355 26 H4 -0.9249 -0.5581 0.0082 H 1 <0> 0.1386 27 H5 3.3608 -3.1327 -0.0474 H 1 <0> 0.4250 28 H6 3.1894 -2.1396 -2.4430 H 1 <0> 0.1437 29 H7 4.5528 -1.8582 -4.4735 H 1 <0> 0.1513 30 H8 5.7069 0.6087 -0.3694 H 1 <0> 0.1653 31 H9 9.7436 0.7408 -3.0557 H 1 <0> 0.4253 32 H10 8.9763 -0.5484 -2.2994 H 1 <0> 0.4177 33 H11 5.0869 -1.4298 1.1735 H 1 <0> 0.3890 @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 10 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 26 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 27 1 17 10 11 1 18 10 22 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 28 1 23 13 14 ar 24 13 29 1 25 14 15 ar 26 14 21 1 27 15 16 ar 28 15 17 1 29 16 30 1 30 17 18 2 31 17 19 2 32 17 20 1 33 20 31 1 34 20 32 1 35 22 33 1 @MOLECULE ZINC01530947 29 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3819 0.0096 C.ar 1 <0> -0.0927 2 C2 1.1651 2.0988 0.0022 C.ar 1 <0> -0.0921 3 C3 2.3854 1.4416 -0.0134 C.ar 1 <0> -0.0417 4 C4 2.4197 0.0564 -0.0211 C.ar 1 <0> -0.1378 5 C5 1.2146 -0.6746 -0.0131 C.ar 1 <0> -0.1386 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0409 7 C7 1.6061 -2.0999 -0.0250 C.2 1 <0> 0.5826 8 O1 0.8430 -3.0446 -0.0230 O.2 1 <0> -0.4551 9 N1 2.9491 -2.1754 -0.0390 N.am 1 <0> -0.5650 10 C8 3.5027 -0.9494 -0.0377 C.2 1 <0> 0.5789 11 O2 4.6932 -0.7091 -0.0487 O.2 1 <0> -0.4545 12 C9 3.7088 -3.4280 -0.0532 C.3 1 <0> 0.1247 13 H1 3.0194 -4.2722 -0.0507 H 1 <0> 0.1536 14 C10 4.5816 -3.4833 -1.3116 C.3 1 <0> -0.1408 15 C11 5.4483 -4.7455 -1.2492 C.3 1 <0> -0.1369 16 C12 6.2373 -4.7404 0.0334 C.2 1 <0> 0.5227 17 O3 7.3153 -5.2938 0.0704 O.2 1 <0> -0.4917 18 N2 5.7707 -4.1351 1.1358 N.am 1 <0> -0.6672 19 C13 4.5913 -3.4952 1.1652 C.2 1 <0> 0.5198 20 O4 4.2298 -2.9601 2.1911 O.2 1 <0> -0.4801 21 H2 -0.9613 1.9053 0.0260 H 1 <0> 0.1456 22 H3 1.1375 3.1784 0.0082 H 1 <0> 0.1454 23 H4 3.3057 2.0069 -0.0199 H 1 <0> 0.1443 24 H5 -0.9244 -0.5590 0.0082 H 1 <0> 0.1452 25 H6 3.9461 -3.5191 -2.1965 H 1 <0> 0.1077 26 H7 5.2213 -2.6017 -1.3525 H 1 <0> 0.0980 27 H8 4.8094 -5.6281 -1.2803 H 1 <0> 0.1204 28 H9 6.1325 -4.7599 -2.0976 H 1 <0> 0.1277 29 H10 6.3063 -4.1615 1.9440 H 1 <0> 0.4187 @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 10 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 24 1 13 7 8 2 14 7 9 am 15 9 10 am 16 9 12 1 17 10 11 2 18 12 13 1 19 12 19 1 20 12 14 1 21 14 15 1 22 14 25 1 23 14 26 1 24 15 16 1 25 15 27 1 26 15 28 1 27 16 17 2 28 16 18 am 29 18 19 am 30 18 29 1 31 19 20 2 @MOLECULE ZINC01530940 49 50 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> -0.1219 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1211 4 C4 0.7628 -2.0407 1.2331 C.3 1 <0> 0.0536 5 O1 1.4540 -2.5141 2.3908 O.3 1 <0> -0.3050 6 C5 1.5625 -3.8585 2.5365 C.ar 1 <0> 0.1834 7 C6 1.0176 -4.7057 1.5776 C.ar 1 <0> -0.2237 8 C7 1.1250 -6.0653 1.7198 C.ar 1 <0> -0.0059 9 C8 1.7847 -6.6003 2.8332 C.ar 1 <0> -0.2313 10 C9 2.3317 -5.7428 3.7958 C.ar 1 <0> -0.0314 11 C10 2.2234 -4.3847 3.6414 C.ar 1 <0> -0.1666 12 C11 1.9023 -8.0557 2.9909 C.2 1 <0> 0.4139 13 O2 1.4275 -8.7965 2.1560 O.2 1 <0> -0.4497 14 C12 2.6128 -8.6287 4.1900 C.3 1 <0> -0.1992 15 C13 2.5939 -10.1566 4.1120 C.3 1 <0> -0.0008 16 N1 3.2865 -10.7152 5.2808 N.4 1 <0> -0.3826 17 C14 4.7031 -10.3332 5.2370 C.3 1 <0> -0.0143 18 C15 5.4120 -10.8438 6.4933 C.3 1 <0> -0.1453 19 C16 5.2947 -12.3695 6.5545 C.3 1 <0> -0.1401 20 C17 3.8141 -12.7594 6.5247 C.3 1 <0> -0.1460 21 C18 3.1644 -12.1778 5.2673 C.3 1 <0> -0.0066 22 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0573 23 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0603 24 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0573 25 H4 -1.0205 -0.3814 0.0098 H 1 <0> 0.0660 26 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0660 27 H6 1.7647 -0.1336 1.2338 H 1 <0> 0.0768 28 H7 0.2319 -0.1594 2.1383 H 1 <0> 0.0768 29 H8 -0.2598 -2.4180 1.2409 H 1 <0> 0.0691 30 H9 1.2730 -2.3923 0.3363 H 1 <0> 0.0691 31 H10 0.5087 -4.2920 0.7195 H 1 <0> 0.1402 32 H11 0.7012 -6.7223 0.9748 H 1 <0> 0.1394 33 H12 2.8414 -6.1505 4.6563 H 1 <0> 0.1349 34 H13 2.6484 -3.7225 4.3811 H 1 <0> 0.1424 35 H14 3.6449 -8.2783 4.2025 H 1 <0> 0.1218 36 H15 2.1081 -8.3051 5.1003 H 1 <0> 0.1229 37 H16 1.5618 -10.5070 4.0994 H 1 <0> 0.1384 38 H17 3.0986 -10.4802 3.2016 H 1 <0> 0.1367 39 H18 5.1696 -10.7702 4.3541 H 1 <0> 0.1299 40 H19 4.7849 -9.2473 5.1902 H 1 <0> 0.1302 41 H20 6.4641 -10.5608 6.4580 H 1 <0> 0.1123 42 H21 4.9464 -10.4072 7.3768 H 1 <0> 0.0880 43 H22 5.8047 -12.8090 5.6973 H 1 <0> 0.0820 44 H23 5.7490 -12.7333 7.4762 H 1 <0> 0.0945 45 H24 3.7239 -13.8456 6.5119 H 1 <0> 0.1127 46 H25 3.3153 -12.3625 7.4089 H 1 <0> 0.0878 47 H26 2.1101 -12.4537 5.2428 H 1 <0> 0.1312 48 H27 3.6637 -12.5755 4.3837 H 1 <0> 0.1293 49 H28 2.8681 -10.3516 6.1239 H 1 <0> 0.4220 @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 6 11 ar 16 6 7 ar 17 7 8 ar 18 7 31 1 19 8 9 ar 20 8 32 1 21 9 10 ar 22 9 12 1 23 10 11 ar 24 10 33 1 25 11 34 1 26 12 13 2 27 12 14 1 28 14 15 1 29 14 35 1 30 14 36 1 31 15 16 1 32 15 37 1 33 15 38 1 34 16 21 1 35 16 17 1 36 16 49 1 37 17 18 1 38 17 39 1 39 17 40 1 40 18 19 1 41 18 41 1 42 18 42 1 43 19 20 1 44 19 43 1 45 19 44 1 46 20 21 1 47 20 45 1 48 20 46 1 49 21 47 1 50 21 48 1 @MOLECULE ZINC01530939 55 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0744 1.3156 0.8085 C.3 1 <0> -0.1531 2 C2 0.0685 -0.2143 0.8205 C.3 1 <0> -0.1218 3 C3 -1.3718 -0.7197 0.7157 C.3 1 <0> -0.1205 4 C4 -1.3777 -2.2496 0.7277 C.3 1 <0> 0.0696 5 O1 -2.7229 -2.7216 0.6298 O.3 1 <0> -0.3068 6 C5 -2.9052 -4.0652 0.6270 C.ar 1 <0> 0.3470 7 C6 -4.2076 -4.5691 0.5268 C.ar 1 <0> -0.1285 8 C7 -4.4093 -5.9417 0.5226 C.ar 1 <0> -0.0568 9 C8 -3.2246 -6.7941 0.6252 C.ar 1 <0> -0.0938 10 C9 -3.3250 -8.1899 0.6288 C.ar 1 <0> -0.0951 11 C10 -2.1946 -8.9458 0.7258 C.ar 1 <0> -0.1169 12 C11 -0.9413 -8.3455 0.8217 C.ar 1 <0> -0.0837 13 C12 -0.8090 -6.9908 0.8210 C.ar 1 <0> -0.1036 14 C13 -1.9527 -6.1785 0.7220 C.ar 1 <0> 0.1666 15 N1 -1.8541 -4.8461 0.7128 N.ar 1 <0> -0.5131 16 C14 -5.7670 -6.5199 0.4192 C.2 1 <0> 0.5790 17 O2 -5.9091 -7.7226 0.3163 O.2 1 <0> -0.5034 18 N2 -6.8464 -5.7130 0.4391 N.am 1 <0> -0.7269 19 C15 -8.1910 -6.2856 0.3366 C.3 1 <0> 0.0961 20 C16 -9.2286 -5.1623 0.3837 C.3 1 <0> -0.0284 21 N3 -10.5785 -5.7417 0.3705 N.4 1 <0> -0.3820 22 C17 -10.7959 -6.5049 1.6066 C.3 1 <0> -0.0194 23 C18 -12.1519 -7.2104 1.5386 C.3 1 <0> -0.1885 24 C19 -11.5729 -4.6643 0.2789 C.3 1 <0> -0.0151 25 C20 -11.4512 -3.9721 -1.0802 C.3 1 <0> -0.1904 26 H1 1.1005 1.6756 0.8832 H 1 <0> 0.0599 27 H2 -0.3695 1.6733 -0.1205 H 1 <0> 0.0559 28 H3 -0.5037 1.6878 1.6543 H 1 <0> 0.0558 29 H4 0.6466 -0.5865 -0.0252 H 1 <0> 0.0666 30 H5 0.5123 -0.5721 1.7496 H 1 <0> 0.0666 31 H6 -1.9499 -0.3475 1.5615 H 1 <0> 0.0729 32 H7 -1.8157 -0.3619 -0.2134 H 1 <0> 0.0730 33 H8 -0.7996 -2.6218 -0.1181 H 1 <0> 0.0710 34 H9 -0.9338 -2.6074 1.6568 H 1 <0> 0.0710 35 H10 -5.0481 -3.8949 0.4538 H 1 <0> 0.1469 36 H11 -4.2920 -8.6653 0.5556 H 1 <0> 0.1594 37 H12 -2.2718 -10.0230 0.7286 H 1 <0> 0.1331 38 H13 -0.0600 -8.9652 0.8983 H 1 <0> 0.1364 39 H14 0.1702 -6.5416 0.8965 H 1 <0> 0.1410 40 H15 -6.7329 -4.7532 0.5212 H 1 <0> 0.4099 41 H16 -8.2844 -6.8273 -0.6046 H 1 <0> 0.0950 42 H17 -8.3586 -6.9702 1.1680 H 1 <0> 0.0933 43 H18 -9.0922 -4.5797 1.2948 H 1 <0> 0.1389 44 H19 -9.1026 -4.5146 -0.4839 H 1 <0> 0.1421 45 H20 -10.0055 -7.2470 1.7192 H 1 <0> 0.1334 46 H21 -10.7816 -5.8266 2.4597 H 1 <0> 0.1320 47 H22 -12.3132 -7.7768 2.4558 H 1 <0> 0.1082 48 H23 -12.9423 -6.4683 1.4260 H 1 <0> 0.0814 49 H24 -12.1661 -7.8887 0.6854 H 1 <0> 0.0820 50 H25 -12.5735 -5.0834 0.3848 H 1 <0> 0.1367 51 H26 -11.3968 -3.9389 1.0731 H 1 <0> 0.1310 52 H27 -10.4343 -3.6015 -1.2094 H 1 <0> 0.0793 53 H28 -11.6818 -4.6842 -1.8725 H 1 <0> 0.0824 54 H29 -12.1508 -3.1375 -1.1268 H 1 <0> 0.1084 55 H30 -10.6732 -6.3553 -0.4248 H 1 <0> 0.4257 @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 6 15 ar 16 6 7 ar 17 7 8 ar 18 7 35 1 19 8 9 ar 20 8 16 1 21 9 14 ar 22 9 10 ar 23 10 11 ar 24 10 36 1 25 11 12 ar 26 11 37 1 27 12 13 ar 28 12 38 1 29 13 14 ar 30 13 39 1 31 14 15 ar 32 16 17 2 33 16 18 am 34 18 19 1 35 18 40 1 36 19 20 1 37 19 41 1 38 19 42 1 39 20 21 1 40 20 43 1 41 20 44 1 42 21 22 1 43 21 24 1 44 21 55 1 45 22 23 1 46 22 45 1 47 22 46 1 48 23 47 1 49 23 48 1 50 23 49 1 51 24 25 1 52 24 50 1 53 24 51 1 54 25 52 1 55 25 53 1 56 25 54 1 @MOLECULE ZINC01530938 38 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2640 1.4459 0.0391 C.3 1 <0> -0.1865 2 C2 -0.0334 -0.0661 -0.0010 C.3 1 <0> -0.0191 3 N1 0.8227 -0.4609 1.1256 N.4 1 <0> -0.3881 4 C3 0.1113 -0.2220 2.3885 C.3 1 <0> -0.0152 5 C4 1.0526 -0.4946 3.5635 C.3 1 <0> -0.1884 6 C5 1.1539 -1.8876 1.0125 C.3 1 <0> -0.0055 7 C6 2.0022 -2.1165 -0.2401 C.3 1 <0> 0.0339 8 O1 3.2566 -1.4476 -0.0947 O.3 1 <0> -0.3700 9 C7 4.1271 -1.5504 -1.1184 C.2 1 <0> 0.5178 10 O2 3.8291 -2.1906 -2.1074 O.2 1 <0> -0.4755 11 C8 5.4397 -0.8868 -1.0385 C.ar 1 <0> -0.2040 12 C9 5.7868 -0.1542 0.1016 C.ar 1 <0> 0.0009 13 C10 7.0035 0.4611 0.1750 C.ar 1 <0> -0.2116 14 C11 7.9044 0.3626 -0.8827 C.ar 1 <0> 0.2800 15 C12 7.5694 -0.3641 -2.0213 C.ar 1 <0> -0.2094 16 C13 6.3454 -0.9925 -2.1008 C.ar 1 <0> 0.0785 17 Cl1 5.9255 -1.9062 -3.5159 Cl 1 <0> -0.0210 18 N2 9.1411 0.9921 -0.8010 N.pl3 1 <0> -0.8507 19 H1 0.6968 1.9590 0.0785 H 1 <0> 0.0799 20 H2 -0.8045 1.7548 -0.8556 H 1 <0> 0.1066 21 H3 -0.8486 1.7009 0.9230 H 1 <0> 0.0818 22 H4 -0.9909 -0.5818 0.0722 H 1 <0> 0.1323 23 H5 0.4532 -0.3347 -0.9386 H 1 <0> 0.1290 24 H6 -0.2254 0.8140 2.4254 H 1 <0> 0.1331 25 H7 -0.7503 -0.8866 2.4514 H 1 <0> 0.1304 26 H8 1.3017 -1.5554 3.5909 H 1 <0> 0.0808 27 H9 1.9645 0.0898 3.4417 H 1 <0> 0.0807 28 H10 0.5619 -0.2124 4.4950 H 1 <0> 0.1063 29 H11 1.7144 -2.2015 1.8931 H 1 <0> 0.1445 30 H12 0.2350 -2.4693 0.9403 H 1 <0> 0.1504 31 H13 2.1733 -3.1847 -0.3728 H 1 <0> 0.1151 32 H14 1.4785 -1.7215 -1.1107 H 1 <0> 0.0926 33 H15 5.0917 -0.0749 0.9243 H 1 <0> 0.1396 34 H16 7.2682 1.0266 1.0562 H 1 <0> 0.1384 35 H17 8.2697 -0.4391 -2.8401 H 1 <0> 0.1461 36 H18 9.3757 1.4992 -0.0081 H 1 <0> 0.4095 37 H19 9.7694 0.9243 -1.5369 H 1 <0> 0.4096 38 H20 1.6719 0.0838 1.1097 H 1 <0> 0.4275 @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 6 1 10 3 38 1 11 4 5 1 12 4 24 1 13 4 25 1 14 5 26 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 9 10 2 25 9 11 1 26 11 16 ar 27 11 12 ar 28 12 13 ar 29 12 33 1 30 13 14 ar 31 13 34 1 32 14 15 ar 33 14 18 1 34 15 16 ar 35 15 35 1 36 16 17 1 37 18 36 1 38 18 37 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 ZINC01530932 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.0668 -4.7673 0.2454 C.3 1 <0> -0.1877 2 C2 2.0550 -4.1600 1.2192 C.3 1 <0> -0.0236 3 N1 1.3678 -3.0342 0.5724 N.4 1 <0> -0.2635 4 C3 2.3528 -2.0137 0.1900 C.3 1 <0> -0.0604 5 C4 0.6670 -3.5121 -0.6270 C.3 1 <0> -0.0120 6 C5 -0.3357 -4.5985 -0.2330 C.3 1 <0> -0.1911 7 C6 0.3963 -2.4511 1.5073 C.3 1 <0> -0.0104 8 C7 1.1368 -1.8540 2.7056 C.3 1 <0> 0.0386 9 O1 0.1892 -1.4204 3.6834 O.3 1 <0> -0.3418 10 C8 0.6758 -0.8077 4.7740 C.2 1 <0> 0.4771 11 O2 1.8699 -0.7333 4.9429 O.2 1 <0> -0.4745 12 C9 -0.2671 -0.2126 5.7878 C.3 1 <0> 0.0279 13 C10 -0.7019 1.1506 5.3224 C.ar 1 <0> -0.1674 14 C11 -1.6700 1.2553 4.3395 C.ar 1 <0> -0.0719 15 C12 -2.0827 2.4984 3.8994 C.ar 1 <0> -0.1415 16 C13 -1.5282 3.6436 4.4407 C.ar 1 <0> -0.0701 17 C14 -0.5619 3.5452 5.4216 C.ar 1 <0> -0.1333 18 C15 -0.1446 2.2961 5.8669 C.ar 1 <0> 0.1364 19 O3 0.8038 2.2198 6.8311 O.3 1 <0> -0.2390 20 C16 0.9283 1.0925 7.5719 C.ar 1 <0> 0.1359 21 C17 0.4287 -0.1177 7.1185 C.ar 1 <0> -0.1527 22 C18 0.5684 -1.2550 7.8939 C.ar 1 <0> -0.0736 23 C19 1.2040 -1.1878 9.1190 C.ar 1 <0> -0.1363 24 C20 1.7032 0.0185 9.5745 C.ar 1 <0> -0.0712 25 C21 1.5676 1.1568 8.8047 C.ar 1 <0> -0.1310 26 H1 3.7977 -4.0101 -0.0384 H 1 <0> 0.0825 27 H2 3.5768 -5.6026 0.7253 H 1 <0> 0.1067 28 H3 2.5469 -5.1219 -0.6446 H 1 <0> 0.0826 29 H4 1.3242 -4.9172 1.5029 H 1 <0> 0.1334 30 H5 2.5750 -3.8054 2.1091 H 1 <0> 0.1278 31 H6 3.0736 -2.4463 -0.5038 H 1 <0> 0.1300 32 H7 1.8428 -1.1784 -0.2900 H 1 <0> 0.1263 33 H8 2.8727 -1.6591 1.0799 H 1 <0> 0.1226 34 H9 0.1380 -2.6814 -1.0939 H 1 <0> 0.1305 35 H10 1.3906 -3.9236 -1.3308 H 1 <0> 0.1345 36 H11 0.2018 -5.4761 0.1261 H 1 <0> 0.0823 37 H12 -0.9867 -4.2229 0.5565 H 1 <0> 0.0810 38 H13 -0.9366 -4.8703 -1.1008 H 1 <0> 0.1072 39 H14 -0.1689 -1.6678 1.0024 H 1 <0> 0.1419 40 H15 -0.2869 -3.2272 1.8524 H 1 <0> 0.1433 41 H16 1.7898 -2.6095 3.1425 H 1 <0> 0.0881 42 H17 1.7342 -1.0037 2.3766 H 1 <0> 0.0907 43 H18 -1.1435 -0.8535 5.8844 H 1 <0> 0.1294 44 H19 -2.1044 0.3625 3.9146 H 1 <0> 0.1335 45 H20 -2.8385 2.5756 3.1318 H 1 <0> 0.1345 46 H21 -1.8513 4.6149 4.0964 H 1 <0> 0.1408 47 H22 -0.1290 4.4402 5.8435 H 1 <0> 0.1425 48 H23 0.1797 -2.1986 7.5403 H 1 <0> 0.1280 49 H24 1.3107 -2.0780 9.7211 H 1 <0> 0.1347 50 H25 2.1998 0.0704 10.5322 H 1 <0> 0.1409 51 H26 1.9583 2.0986 9.1609 H 1 <0> 0.1417 @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 5 1 10 3 7 1 11 4 31 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 35 1 17 6 36 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 2 28 10 12 1 29 12 21 1 30 12 13 1 31 12 43 1 32 13 18 ar 33 13 14 ar 34 14 15 ar 35 14 44 1 36 15 16 ar 37 15 45 1 38 16 17 ar 39 16 46 1 40 17 18 ar 41 17 47 1 42 18 19 1 43 19 20 1 44 20 25 ar 45 20 21 ar 46 21 22 ar 47 22 23 ar 48 22 48 1 49 23 24 ar 50 23 49 1 51 24 25 ar 52 24 50 1 53 25 51 1 @MOLECULE ZINC00020229 47 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.2761 -4.3639 -3.1085 C.3 1 <0> -0.1860 2 C2 -0.7301 -3.6161 -1.8905 C.3 1 <0> -0.0234 3 N1 0.2843 -2.6466 -2.3253 N.4 1 <0> -0.3833 4 C3 1.4464 -3.3632 -2.8927 C.3 1 <0> -0.0112 5 C4 2.6766 -2.5276 -2.4593 C.3 1 <0> -0.1411 6 C5 2.2619 -2.0751 -1.0345 C.3 1 <0> -0.1419 7 C6 0.7406 -1.8536 -1.1692 C.3 1 <0> 0.0089 8 H1 0.5334 -0.7970 -1.3392 H 1 <0> 0.1471 9 C7 0.0311 -2.3285 0.1004 C.3 1 <0> 0.1054 10 N2 0.4414 -1.4922 1.2311 N.am 1 <0> -0.7353 11 C8 0.0201 -1.7888 2.4765 C.2 1 <0> 0.5739 12 O1 -0.7005 -2.7505 2.6616 O.2 1 <0> -0.5006 13 C9 0.4333 -0.9466 3.6152 C.ar 1 <0> -0.2025 14 C10 1.2564 0.1627 3.4063 C.ar 1 <0> 0.0538 15 C11 1.6384 0.9456 4.4739 C.ar 1 <0> -0.7232 16 C12 1.2099 0.6379 5.7550 C.ar 1 <0> 0.0546 17 C13 0.3962 -0.4554 5.9756 C.ar 1 <0> -0.2336 18 C14 -0.0024 -1.2513 4.9118 C.ar 1 <0> 0.2462 19 O2 -0.8061 -2.3229 5.1263 O.3 1 <0> -0.2744 20 C15 -1.2100 -2.5714 6.4743 C.3 1 <0> 0.0127 21 S1 2.6771 2.3440 4.2087 S.o2 1 <0> 2.7060 22 O3 3.3381 2.5983 5.4406 O.2 1 <0> -0.9541 23 O4 3.3846 2.1011 3.0005 O.2 1 <0> -0.9646 24 N3 1.6882 3.6417 3.9255 N.pl3 1 <0> -1.2497 25 H2 -1.7267 -3.6520 -3.8000 H 1 <0> 0.0803 26 H3 -0.4617 -4.8893 -3.6074 H 1 <0> 0.0801 27 H4 -2.0288 -5.0832 -2.7858 H 1 <0> 0.1066 28 H5 -1.5444 -3.0907 -1.3916 H 1 <0> 0.1351 29 H6 -0.2794 -4.3280 -1.1990 H 1 <0> 0.1332 30 H7 1.5084 -4.3710 -2.4820 H 1 <0> 0.1334 31 H8 1.3761 -3.3993 -3.9799 H 1 <0> 0.1378 32 H9 3.5754 -3.1435 -2.4272 H 1 <0> 0.1196 33 H10 2.8167 -1.6692 -3.1163 H 1 <0> 0.1013 34 H11 2.4744 -2.8565 -0.3048 H 1 <0> 0.1036 35 H12 2.7641 -1.1464 -0.7636 H 1 <0> 0.1180 36 H13 -1.0477 -2.2516 -0.0358 H 1 <0> 0.0915 37 H14 0.2990 -3.3661 0.2999 H 1 <0> 0.0952 38 H15 1.0162 -0.7250 1.0834 H 1 <0> 0.4053 39 H16 1.5932 0.4061 2.4094 H 1 <0> 0.1478 40 H17 1.5144 1.2568 6.5860 H 1 <0> 0.1569 41 H18 0.0663 -0.6888 6.9771 H 1 <0> 0.1535 42 H19 -0.3283 -2.7381 7.0930 H 1 <0> 0.0668 43 H20 -1.7619 -1.7109 6.8527 H 1 <0> 0.0666 44 H21 -1.8481 -3.4546 6.5055 H 1 <0> 0.1133 45 H22 0.7249 3.5276 3.9304 H 1 <0> 0.4171 46 H23 2.0722 4.5159 3.7546 H 1 <0> 0.4246 47 H24 -0.1083 -2.0336 -3.0240 H 1 <0> 0.4289 @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 7 1 9 3 4 1 10 3 47 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 34 1 19 6 35 1 20 7 8 1 21 7 9 1 22 9 10 1 23 9 36 1 24 9 37 1 25 10 11 am 26 10 38 1 27 11 12 2 28 11 13 1 29 13 18 ar 30 13 14 ar 31 14 15 ar 32 14 39 1 33 15 16 ar 34 15 21 1 35 16 17 ar 36 16 40 1 37 17 18 ar 38 17 41 1 39 18 19 1 40 19 20 1 41 20 42 1 42 20 43 1 43 20 44 1 44 21 22 2 45 21 23 2 46 21 24 1 47 24 45 1 48 24 46 1 @MOLECULE ZINC01530886 68 73 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5194 0.5989 -0.6499 C.3 1 <0> -0.1519 2 C2 0.5553 -0.9228 -0.4944 C.3 1 <0> -0.1180 3 C3 -0.8744 -1.4676 -0.4781 C.3 1 <0> -0.0509 4 C4 -0.8390 -2.9664 -0.3250 C.2 1 <0> 0.2998 5 N1 -0.7870 -3.8153 -1.3104 N.2 1 <0> -0.4956 6 C5 -0.7679 -5.0811 -0.8228 C.ar 1 <0> 0.0676 7 C6 -0.7166 -6.3432 -1.4255 C.ar 1 <0> -0.0329 8 C7 -0.7106 -7.4677 -0.6561 C.ar 1 <0> -0.1279 9 C8 -0.7553 -7.3741 0.7409 C.ar 1 <0> -0.0241 10 C9 -0.8066 -6.1262 1.3568 C.ar 1 <0> -0.0473 11 C10 -0.8125 -4.9799 0.5794 C.ar 1 <0> 0.0513 12 N2 -0.8510 -3.6282 0.8627 N.pl3 1 <0> -0.4696 13 C11 -0.8997 -3.0209 2.1950 C.3 1 <0> 0.1532 14 C12 -2.3363 -2.8503 2.6171 C.ar 1 <0> -0.1289 15 C13 -3.0114 -1.6833 2.3071 C.ar 1 <0> -0.1160 16 C14 -4.3269 -1.5212 2.6909 C.ar 1 <0> -0.1152 17 C15 -4.9758 -2.5369 3.3923 C.ar 1 <0> 0.0068 18 C16 -4.2901 -3.7111 3.7015 C.ar 1 <0> -0.0185 19 C17 -2.9763 -3.8635 3.3081 C.ar 1 <0> -0.1063 20 C18 -6.3880 -2.3689 3.8077 C.ar 1 <0> -0.0330 21 C19 -7.3736 -2.1235 2.8559 C.ar 1 <0> -0.1240 22 C20 -8.6883 -1.9680 3.2469 C.ar 1 <0> -0.1295 23 C21 -9.0381 -2.0543 4.5848 C.ar 1 <0> -0.1359 24 C22 -8.0772 -2.2963 5.5435 C.ar 1 <0> -0.0877 25 C23 -6.7424 -2.4622 5.1668 C.ar 1 <0> -0.1204 26 C24 -5.7120 -2.7270 6.1853 C.2 1 <0> 0.5154 27 O1 -6.0382 -2.9345 7.3459 O.co2 1 <0> -0.6857 28 O2 -4.5299 -2.7394 5.8706 O.co2 1 <0> -0.6646 29 C25 -0.7486 -8.6023 1.5628 C.2 1 <0> 0.3358 30 N3 -0.4281 -8.6582 2.8328 N.2 1 <0> -0.4807 31 C26 -0.5296 -9.9362 3.2723 C.ar 1 <0> 0.0523 32 C27 -0.3102 -10.5463 4.5117 C.ar 1 <0> -0.0617 33 C28 -0.5006 -11.8916 4.6514 C.ar 1 <0> -0.1297 34 C29 -0.9109 -12.6642 3.5740 C.ar 1 <0> -0.1036 35 C30 -1.1335 -12.0847 2.3426 C.ar 1 <0> -0.1118 36 C31 -0.9454 -10.7191 2.1808 C.ar 1 <0> 0.0484 37 N4 -1.0820 -9.8522 1.1139 N.pl3 1 <0> -0.4885 38 C32 -1.5019 -10.2047 -0.2446 C.3 1 <0> 0.0713 39 C33 -0.6687 -6.4586 -2.9273 C.3 1 <0> -0.1058 40 H1 1.5379 0.9870 -0.6615 H 1 <0> 0.0575 41 H2 0.0215 0.8570 -1.5845 H 1 <0> 0.0578 42 H3 -0.0268 1.0367 0.1857 H 1 <0> 0.0577 43 H4 1.1014 -1.3606 -1.3299 H 1 <0> 0.0708 44 H5 1.0531 -1.1809 0.4403 H 1 <0> 0.0625 45 H6 -1.4205 -1.0298 0.3574 H 1 <0> 0.0902 46 H7 -1.3722 -1.2095 -1.4128 H 1 <0> 0.1007 47 H8 -0.6713 -8.4388 -1.1270 H 1 <0> 0.1329 48 H9 -0.8418 -6.0527 2.4337 H 1 <0> 0.1368 49 H10 -0.3859 -3.6663 2.9074 H 1 <0> 0.0990 50 H11 -0.4106 -2.0472 2.1685 H 1 <0> 0.1003 51 H12 -2.5078 -0.8974 1.7638 H 1 <0> 0.1128 52 H13 -4.8527 -0.6094 2.4489 H 1 <0> 0.1151 53 H14 -4.7874 -4.5011 4.2447 H 1 <0> 0.1134 54 H15 -2.4453 -4.7740 3.5437 H 1 <0> 0.1119 55 H16 -7.1095 -2.0544 1.8109 H 1 <0> 0.1154 56 H17 -9.4495 -1.7774 2.5049 H 1 <0> 0.1144 57 H18 -10.0700 -1.9309 4.8786 H 1 <0> 0.1146 58 H19 -8.3570 -2.3619 6.5846 H 1 <0> 0.1273 59 H20 0.0096 -9.9547 5.3568 H 1 <0> 0.1303 60 H21 -0.3297 -12.3590 5.6099 H 1 <0> 0.1288 61 H22 -1.0566 -13.7268 3.7008 H 1 <0> 0.1284 62 H23 -1.4530 -12.6908 1.5078 H 1 <0> 0.1201 63 H24 -0.6216 -10.3622 -0.8677 H 1 <0> 0.0777 64 H25 -2.0950 -11.1188 -0.2158 H 1 <0> 0.0857 65 H26 -2.1017 -9.3954 -0.6610 H 1 <0> 0.0949 66 H27 0.3698 -6.4595 -3.2587 H 1 <0> 0.0698 67 H28 -1.1493 -7.3870 -3.2359 H 1 <0> 0.0633 68 H29 -1.1918 -5.6129 -3.3737 H 1 <0> 0.0739 @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 1 9 3 45 1 10 3 46 1 11 4 12 1 12 4 5 2 13 5 6 1 14 6 11 ar 15 6 7 ar 16 7 8 ar 17 7 39 1 18 8 9 ar 19 8 47 1 20 9 10 ar 21 9 29 1 22 10 11 ar 23 10 48 1 24 11 12 1 25 12 13 1 26 13 14 1 27 13 49 1 28 13 50 1 29 14 19 ar 30 14 15 ar 31 15 16 ar 32 15 51 1 33 16 17 ar 34 16 52 1 35 17 18 ar 36 17 20 1 37 18 19 ar 38 18 53 1 39 19 54 1 40 20 25 ar 41 20 21 ar 42 21 22 ar 43 21 55 1 44 22 23 ar 45 22 56 1 46 23 24 ar 47 23 57 1 48 24 25 ar 49 24 58 1 50 25 26 1 51 26 27 2 52 26 28 1 53 29 37 1 54 29 30 2 55 30 31 1 56 31 36 ar 57 31 32 ar 58 32 33 ar 59 32 59 1 60 33 34 ar 61 33 60 1 62 34 35 ar 63 34 61 1 64 35 36 ar 65 35 62 1 66 36 37 1 67 37 38 1 68 38 63 1 69 38 64 1 70 38 65 1 71 39 66 1 72 39 67 1 73 39 68 1 @MOLECULE ZINC01530866 64 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.3937 1.7853 1.5002 C.3 1 <0> -0.1590 2 C2 -4.3539 0.2865 1.8054 C.3 1 <0> -0.1209 3 C3 -3.6089 -0.4425 0.6854 C.3 1 <0> -0.1491 4 C4 -3.5692 -1.9412 0.9906 C.3 1 <0> -0.0170 5 N1 -2.8539 -2.6411 -0.0848 N.4 1 <0> -0.3852 6 C5 -1.4496 -2.2102 -0.1001 C.3 1 <0> -0.0155 7 C6 -0.7452 -2.8104 -1.3185 C.3 1 <0> -0.1494 8 C7 0.7206 -2.3721 -1.3274 C.3 1 <0> -0.1207 9 C8 1.4250 -2.9723 -2.5458 C.3 1 <0> -0.1589 10 C9 -2.9190 -4.0904 0.1464 C.3 1 <0> -0.0130 11 C10 -4.3698 -4.5612 0.0270 C.3 1 <0> -0.1837 12 C11 -4.4263 -6.0827 0.1781 C.3 1 <0> 0.1567 13 H1 -3.9509 -6.3726 1.1152 H 1 <0> 0.1253 14 C12 -5.8641 -6.5339 0.1835 C.ar 1 <0> -0.1192 15 C13 -6.4290 -6.9510 -0.9679 C.ar 1 <0> -0.0626 16 C14 -7.7741 -7.3840 -1.0153 C.ar 1 <0> -0.0481 17 C15 -8.5542 -7.3851 0.1630 C.ar 1 <0> -0.0058 18 C16 -9.8826 -7.8121 0.1148 C.ar 1 <0> -0.0964 19 C17 -10.4202 -8.2285 -1.0824 C.ar 1 <0> -0.0060 20 C18 -9.6515 -8.2276 -2.2418 C.ar 1 <0> -0.0949 21 C19 -8.3509 -7.8147 -2.2198 C.ar 1 <0> -0.0053 22 Cl1 -7.4119 -7.8215 -3.6799 Cl 1 <0> -0.0379 23 Cl2 -12.0716 -8.7600 -1.1456 Cl 1 <0> -0.0327 24 C20 -7.9403 -6.9329 1.4146 C.ar 1 <0> -0.0383 25 C21 -6.5899 -6.5164 1.3968 C.ar 1 <0> -0.0073 26 C22 -5.9921 -6.0865 2.5901 C.ar 1 <0> -0.1163 27 C23 -6.7159 -6.0805 3.7461 C.ar 1 <0> -0.0642 28 C24 -8.0423 -6.4960 3.7604 C.ar 1 <0> -0.1681 29 C25 -8.6564 -6.9103 2.6130 C.ar 1 <0> -0.0381 30 C26 -8.8146 -6.4785 5.0543 C.3 1 <0> 0.5062 31 F1 -7.9902 -6.0108 6.0832 F 1 <0> -0.1733 32 F2 -9.9228 -5.6345 4.9245 F 1 <0> -0.1721 33 F3 -9.2479 -7.7739 5.3563 F 1 <0> -0.1704 34 O1 -3.7387 -6.6957 -0.9144 O.3 1 <0> -0.5443 35 H2 -4.9244 2.3046 2.2981 H 1 <0> 0.0672 36 H3 -3.3758 2.1691 1.4310 H 1 <0> 0.0591 37 H4 -4.9091 1.9498 0.5540 H 1 <0> 0.0591 38 H5 -3.8385 0.1220 2.7517 H 1 <0> 0.0733 39 H6 -5.3717 -0.0973 1.8746 H 1 <0> 0.0730 40 H7 -4.1244 -0.2779 -0.2608 H 1 <0> 0.0861 41 H8 -2.5911 -0.0586 0.6162 H 1 <0> 0.0872 42 H9 -3.0537 -2.1057 1.9369 H 1 <0> 0.1312 43 H10 -4.5870 -2.3250 1.0598 H 1 <0> 0.1313 44 H11 -1.4039 -1.1225 -0.1532 H 1 <0> 0.1333 45 H12 -0.9552 -2.5507 0.8097 H 1 <0> 0.1305 46 H13 -0.7990 -3.8980 -1.2700 H 1 <0> 0.0880 47 H14 -1.2340 -2.4627 -2.2286 H 1 <0> 0.0859 48 H15 0.7743 -1.2845 -1.3759 H 1 <0> 0.0727 49 H16 1.2094 -2.7198 -0.4173 H 1 <0> 0.0731 50 H17 2.4693 -2.6600 -2.5522 H 1 <0> 0.0669 51 H18 1.3712 -4.0599 -2.4974 H 1 <0> 0.0596 52 H19 0.9362 -2.6245 -3.4559 H 1 <0> 0.0590 53 H20 -2.3079 -4.6044 -0.5956 H 1 <0> 0.1424 54 H21 -2.5446 -4.3162 1.1448 H 1 <0> 0.1328 55 H22 -4.9684 -4.0959 0.8100 H 1 <0> 0.1024 56 H23 -4.7645 -4.2781 -0.9488 H 1 <0> 0.0955 57 H24 -5.8410 -6.9539 -1.8739 H 1 <0> 0.1379 58 H25 -10.4849 -7.8160 1.0113 H 1 <0> 0.1505 59 H26 -10.0898 -8.5580 -3.1718 H 1 <0> 0.1547 60 H27 -4.9621 -5.7616 2.5938 H 1 <0> 0.1381 61 H28 -6.2520 -5.7487 4.6632 H 1 <0> 0.1464 62 H29 -9.6879 -7.2296 2.6346 H 1 <0> 0.1458 63 H30 -4.1084 -6.4813 -1.7818 H 1 <0> 0.3807 64 H31 -3.2825 -2.4224 -0.9716 H 1 <0> 0.4219 @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 10 1 16 5 64 1 17 6 7 1 18 6 44 1 19 6 45 1 20 7 8 1 21 7 46 1 22 7 47 1 23 8 9 1 24 8 48 1 25 8 49 1 26 9 50 1 27 9 51 1 28 9 52 1 29 10 11 1 30 10 53 1 31 10 54 1 32 11 12 1 33 11 55 1 34 11 56 1 35 12 13 1 36 12 14 1 37 12 34 1 38 14 25 ar 39 14 15 ar 40 15 16 ar 41 15 57 1 42 16 21 ar 43 16 17 ar 44 17 18 ar 45 17 24 ar 46 18 19 ar 47 18 58 1 48 19 20 ar 49 19 23 1 50 20 21 ar 51 20 59 1 52 21 22 1 53 24 29 ar 54 24 25 ar 55 25 26 ar 56 26 27 ar 57 26 60 1 58 27 28 ar 59 27 61 1 60 28 29 ar 61 28 30 1 62 29 62 1 63 30 31 1 64 30 32 1 65 30 33 1 66 34 63 1 @MOLECULE ZINC01530863 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1760 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1446 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0874 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1245 5 C4 -1.4157 -2.0577 -0.1212 C.3 1 <0> -0.1546 6 C5 -2.8510 -2.5872 -0.1103 C.3 1 <0> -0.0093 7 N1 -2.8341 -4.0505 -0.2391 N.4 1 <0> -0.6385 8 N2 0.7106 -0.4894 1.1889 N.pl3 1 <0> -0.7238 9 C6 2.0999 -0.6036 1.1732 C.ar 1 <0> 0.2771 10 C7 2.8094 -0.2559 0.0460 C.ar 1 <0> -0.2332 11 C8 4.2012 -0.3655 0.0155 C.ar 1 <0> 0.1904 12 C9 4.8946 -0.8237 1.1132 C.ar 1 <0> -0.2638 13 C10 4.1977 -1.1851 2.2765 C.ar 1 <0> -0.0192 14 C11 2.7864 -1.0713 2.3160 C.ar 1 <0> 0.0500 15 N3 2.1226 -1.4101 3.4245 N.ar 1 <0> -0.4650 16 C12 2.7506 -1.8450 4.4898 C.ar 1 <0> 0.1018 17 C13 4.1375 -1.9752 4.5207 C.ar 1 <0> -0.1494 18 C14 4.8761 -1.6579 3.4167 C.ar 1 <0> -0.0801 19 O1 4.8784 -0.0166 -1.1098 O.3 1 <0> -0.3138 20 C15 6.3007 -0.1511 -1.0790 C.3 1 <0> 0.0250 21 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0681 22 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0692 23 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0627 24 H5 -1.9156 -0.2570 0.9504 H 1 <0> 0.0820 25 H6 -1.9862 -0.1019 -0.8214 H 1 <0> 0.0923 26 H7 -0.9334 -2.3344 -1.0587 H 1 <0> 0.0898 27 H8 -0.8628 -2.4894 0.7131 H 1 <0> 0.0909 28 H9 -3.3333 -2.3105 0.8272 H 1 <0> 0.1339 29 H10 -3.4039 -2.1555 -0.9446 H 1 <0> 0.1346 30 H11 -2.3877 -4.3066 -1.1069 H 1 <0> 0.4355 31 H12 -2.3223 -4.4502 0.5332 H 1 <0> 0.4357 32 H13 0.2131 -0.7312 1.9857 H 1 <0> 0.4097 33 H14 2.2834 0.1056 -0.8252 H 1 <0> 0.1368 34 H15 5.9709 -0.9050 1.0790 H 1 <0> 0.1338 35 H16 2.1780 -2.1089 5.3666 H 1 <0> 0.1583 36 H17 4.6269 -2.3357 5.4134 H 1 <0> 0.1391 37 H18 5.9518 -1.7533 3.4225 H 1 <0> 0.1397 38 H19 6.7078 0.4760 -0.2859 H 1 <0> 0.0602 39 H20 6.5632 -1.1920 -0.8900 H 1 <0> 0.0592 40 H21 6.7159 0.1600 -2.0375 H 1 <0> 0.1047 41 H22 -3.7807 -4.3997 -0.2319 H 1 <0> 0.4387 @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 8 1 8 4 5 1 9 4 24 1 10 4 25 1 11 5 6 1 12 5 26 1 13 5 27 1 14 6 7 1 15 6 28 1 16 6 29 1 17 7 30 1 18 7 31 1 19 7 41 1 20 8 9 1 21 8 32 1 22 9 14 ar 23 9 10 ar 24 10 11 ar 25 10 33 1 26 11 12 ar 27 11 19 1 28 12 13 ar 29 12 34 1 30 13 18 ar 31 13 14 ar 32 14 15 ar 33 15 16 ar 34 16 17 ar 35 16 35 1 36 17 18 ar 37 17 36 1 38 18 37 1 39 19 20 1 40 20 38 1 41 20 39 1 42 20 40 1 @MOLECULE ZINC01530862 41 42 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> 0.1445 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.0874 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1246 5 C4 0.8719 -2.0337 1.1708 C.3 1 <0> -0.1545 6 C5 1.6119 -2.5406 2.4104 C.3 1 <0> -0.0094 7 N1 1.7366 -4.0027 2.3425 N.4 1 <0> -0.6384 8 N2 -1.3723 -0.5112 0.0124 N.pl3 1 <0> -0.7238 9 C6 -2.0741 -0.6472 -1.1844 C.ar 1 <0> 0.2773 10 C7 -1.4767 -0.3114 -2.3781 C.ar 1 <0> -0.2334 11 C8 -2.1675 -0.4420 -3.5847 C.ar 1 <0> 0.1905 12 C9 -3.4621 -0.9103 -3.6065 C.ar 1 <0> -0.2639 13 C10 -4.0966 -1.2609 -2.4048 C.ar 1 <0> -0.0191 14 C11 -3.3997 -1.1359 -1.1780 C.ar 1 <0> 0.0499 15 N3 -4.0010 -1.4743 -0.0342 N.ar 1 <0> -0.4651 16 C12 -5.2304 -1.9286 -0.0180 C.ar 1 <0> 0.1019 17 C13 -5.9704 -2.0819 -1.1886 C.ar 1 <0> -0.1495 18 C14 -5.4200 -1.7427 -2.3915 C.ar 1 <0> -0.0800 19 O1 -1.5557 -0.1028 -4.7496 O.3 1 <0> -0.3138 20 C15 -2.3146 -0.2587 -5.9504 C.3 1 <0> 0.0250 21 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0693 22 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0680 23 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0627 24 H5 1.7350 -0.0630 1.2804 H 1 <0> 0.0923 25 H6 0.1838 -0.2350 2.1361 H 1 <0> 0.0820 26 H7 -0.1210 -2.4817 1.1320 H 1 <0> 0.0909 27 H8 1.4302 -2.3096 0.2763 H 1 <0> 0.0898 28 H9 2.6049 -2.0927 2.4492 H 1 <0> 0.1346 29 H10 1.0536 -2.2647 3.3050 H 1 <0> 0.1339 30 H11 0.8175 -4.4173 2.3065 H 1 <0> 0.4357 31 H12 2.2534 -4.2581 1.5144 H 1 <0> 0.4355 32 H13 -1.7940 -0.7522 0.8520 H 1 <0> 0.4097 33 H14 -0.4618 0.0578 -2.3816 H 1 <0> 0.1367 34 H15 -3.9875 -1.0072 -4.5450 H 1 <0> 0.1338 35 H16 -5.6815 -2.1913 0.9274 H 1 <0> 0.1583 36 H17 -6.9813 -2.4594 -1.1437 H 1 <0> 0.1391 37 H18 -5.9791 -1.8543 -3.3088 H 1 <0> 0.1397 38 H19 -2.6033 -1.3036 -6.0646 H 1 <0> 0.0592 39 H20 -3.2092 0.3618 -5.8979 H 1 <0> 0.0602 40 H21 -1.7102 0.0467 -6.8045 H 1 <0> 0.1047 41 H22 2.2246 -4.3369 3.1599 H 1 <0> 0.4387 @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 8 1 8 4 5 1 9 4 24 1 10 4 25 1 11 5 6 1 12 5 26 1 13 5 27 1 14 6 7 1 15 6 28 1 16 6 29 1 17 7 30 1 18 7 31 1 19 7 41 1 20 8 9 1 21 8 32 1 22 9 14 ar 23 9 10 ar 24 10 11 ar 25 10 33 1 26 11 12 ar 27 11 19 1 28 12 13 ar 29 12 34 1 30 13 18 ar 31 13 14 ar 32 14 15 ar 33 15 16 ar 34 16 17 ar 35 16 35 1 36 17 18 ar 37 17 36 1 38 18 37 1 39 19 20 1 40 20 38 1 41 20 39 1 42 20 40 1 @MOLECULE ZINC01530861 50 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0823 1.4510 -0.2163 C.3 1 <0> -0.1898 2 C2 0.0237 -0.0664 -0.0289 C.3 1 <0> -0.0154 3 N1 -1.3740 -0.4850 0.1418 N.4 1 <0> -0.3864 4 C3 -2.1159 -0.2330 -1.1009 C.3 1 <0> -0.0167 5 C4 -3.5996 -0.5332 -0.8788 C.3 1 <0> -0.1881 6 C5 -1.4206 -1.9189 0.4577 C.3 1 <0> -0.0162 7 C6 -0.7562 -2.1642 1.8139 C.3 1 <0> -0.1531 8 C7 -0.8047 -3.6576 2.1429 C.3 1 <0> -0.1307 9 C8 -0.1402 -3.9029 3.4991 C.3 1 <0> 0.1285 10 H1 0.8696 -3.4928 3.4883 H 1 <0> 0.1049 11 C9 -0.0770 -5.4071 3.7714 C.3 1 <0> -0.1802 12 N2 -0.9219 -3.2486 4.5513 N.pl3 1 <0> -0.6784 13 C10 -0.3101 -2.8735 5.7376 C.ar 1 <0> 0.3550 14 C11 1.0409 -3.1017 5.9489 C.ar 1 <0> -0.2671 15 C12 1.6245 -2.7142 7.1468 C.ar 1 <0> 0.2403 16 N3 0.9324 -2.1317 8.0984 N.ar 1 <0> -0.5038 17 C13 -0.3748 -1.8810 7.9634 C.ar 1 <0> 0.1856 18 C14 -1.0437 -2.2401 6.7687 C.ar 1 <0> -0.1339 19 C15 -2.4124 -1.9700 6.6303 C.ar 1 <0> -0.0501 20 C16 -3.0847 -1.3591 7.6453 C.ar 1 <0> -0.1009 21 C17 -2.4283 -0.9984 8.8210 C.ar 1 <0> 0.0418 22 C18 -1.1016 -1.2576 8.9919 C.ar 1 <0> -0.1403 23 Cl1 -3.3181 -0.2204 10.0925 Cl 1 <0> -0.0018 24 H2 1.1228 1.7753 -0.2311 H 1 <0> 0.1081 25 H3 -0.3953 1.7194 -1.1586 H 1 <0> 0.0841 26 H4 -0.4388 1.9392 0.6072 H 1 <0> 0.0786 27 H5 0.4455 -0.5574 -0.9059 H 1 <0> 0.1320 28 H6 0.5971 -0.3457 0.8550 H 1 <0> 0.1275 29 H7 -1.9958 0.8109 -1.3904 H 1 <0> 0.1349 30 H8 -1.7294 -0.8761 -1.8915 H 1 <0> 0.1320 31 H9 -4.1656 -0.2421 -1.7637 H 1 <0> 0.1099 32 H10 -3.7314 -1.6000 -0.6980 H 1 <0> 0.0794 33 H11 -3.9590 0.0285 -0.0166 H 1 <0> 0.0786 34 H12 -2.4588 -2.2488 0.4968 H 1 <0> 0.1346 35 H13 -0.8905 -2.4782 -0.3132 H 1 <0> 0.1347 36 H14 0.2820 -1.8343 1.7748 H 1 <0> 0.0929 37 H15 -1.2864 -1.6049 2.5847 H 1 <0> 0.0830 38 H16 -1.8428 -3.9875 2.1820 H 1 <0> 0.0897 39 H17 -0.2745 -4.2169 1.3720 H 1 <0> 0.1076 40 H18 -1.0868 -5.8172 3.7821 H 1 <0> 0.0727 41 H19 0.5046 -5.8940 2.9885 H 1 <0> 0.0879 42 H20 0.3964 -5.5819 4.7375 H 1 <0> 0.0711 43 H21 -1.8674 -3.0779 4.4180 H 1 <0> 0.4164 44 H22 1.6364 -3.5792 5.1848 H 1 <0> 0.1791 45 H23 2.6777 -2.8972 7.3008 H 1 <0> 0.2102 46 H24 -2.9309 -2.2445 5.7235 H 1 <0> 0.1511 47 H25 -4.1391 -1.1514 7.5378 H 1 <0> 0.1626 48 H26 -0.6074 -0.9726 9.9090 H 1 <0> 0.1693 49 H27 -1.7925 0.0392 0.8955 H 1 <0> 0.4199 50 H28 1.3801 -1.8771 8.9203 H 1 <0> 0.4488 @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 6 1 10 3 49 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 31 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 11 1 28 9 12 1 29 11 40 1 30 11 41 1 31 11 42 1 32 12 13 1 33 12 43 1 34 13 18 ar 35 13 14 ar 36 14 15 ar 37 14 44 1 38 15 16 ar 39 15 45 1 40 16 17 ar 41 16 50 1 42 17 22 ar 43 17 18 ar 44 18 19 ar 45 19 20 ar 46 19 46 1 47 20 21 ar 48 20 47 1 49 21 22 ar 50 21 23 1 51 22 48 1 @MOLECULE ZINC00000404 40 42 0 0 0 SMALL USER_CHARGES N,N-dimethyl-1-BLAHyl-propan-2-amine @ATOM 1 C1 -3.0391 -1.3429 -1.8340 C.3 1 <0> -0.1651 2 C2 -1.9580 -1.4312 -0.7550 C.3 1 <0> -0.0012 3 H1 -0.9742 -1.3707 -1.2205 H 1 <0> 0.1397 4 C3 -2.1270 -0.2747 0.2323 C.3 1 <0> 0.1080 5 N1 -1.8898 0.9954 -0.4582 N.pl3 1 <0> -0.5421 6 C4 -0.5709 1.4247 -0.5841 C.ar 1 <0> 0.1784 7 C5 0.4501 0.4814 -0.5252 C.ar 1 <0> -0.1644 8 C6 1.7705 0.8745 -0.6279 C.ar 1 <0> -0.0770 9 C7 2.0891 2.2102 -0.7852 C.ar 1 <0> -0.1195 10 C8 1.0830 3.1570 -0.8430 C.ar 1 <0> -0.0515 11 C9 -0.2453 2.7690 -0.7418 C.ar 1 <0> -0.1449 12 S1 -1.5156 3.9868 -0.8240 S.3 1 <0> 0.0516 13 C10 -2.9727 3.0551 -1.1524 C.ar 1 <0> -0.1916 14 C11 -2.9952 1.6769 -0.9418 C.ar 1 <0> 0.3765 15 N2 -4.1038 0.9918 -1.2010 N.ar 1 <0> -0.5174 16 C12 -5.1987 1.5735 -1.6517 C.ar 1 <0> 0.1355 17 C13 -5.2430 2.9334 -1.8775 C.ar 1 <0> -0.1749 18 C14 -4.1091 3.6962 -1.6244 C.ar 1 <0> -0.0155 19 C15 -1.9537 -3.8436 -0.9623 C.3 1 <0> -0.0449 20 C16 -1.1019 -2.7999 1.0496 C.3 1 <0> -0.0515 21 H2 -2.9187 -2.1668 -2.5373 H 1 <0> 0.0718 22 H3 -4.0228 -1.4034 -1.3684 H 1 <0> 0.0917 23 H4 -2.9460 -0.3955 -2.3649 H 1 <0> 0.1032 24 H5 -1.4111 -0.3846 1.0468 H 1 <0> 0.0993 25 H6 -3.1399 -0.2857 0.6349 H 1 <0> 0.1120 26 H7 0.2089 -0.5643 -0.4031 H 1 <0> 0.1200 27 H8 2.5568 0.1353 -0.5854 H 1 <0> 0.1365 28 H9 3.1226 2.5141 -0.8626 H 1 <0> 0.1407 29 H10 1.3315 4.2006 -0.9675 H 1 <0> 0.1422 30 H11 -6.0757 0.9743 -1.8476 H 1 <0> 0.1695 31 H12 -6.1457 3.3987 -2.2450 H 1 <0> 0.1511 32 H13 -4.1125 4.7632 -1.7913 H 1 <0> 0.1513 33 H14 -0.9777 -3.8087 -1.4464 H 1 <0> 0.1221 34 H15 -2.0505 -4.7763 -0.4066 H 1 <0> 0.1251 35 H16 -2.7366 -3.7884 -1.7187 H 1 <0> 0.1245 36 H17 -1.3379 -2.0605 1.8148 H 1 <0> 0.1217 37 H18 -1.1358 -3.7981 1.4861 H 1 <0> 0.1283 38 H19 -0.1035 -2.6093 0.6559 H 1 <0> 0.1229 39 N3 -2.1097 -2.7091 -0.0278 N.4 1 <0> -0.3929 40 H20 -3.0474 -2.7466 0.3887 H 1 <0> 0.4308 @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 4 5 1 9 4 24 1 10 4 25 1 11 5 14 1 12 5 6 1 13 6 11 ar 14 6 7 ar 15 7 8 ar 16 7 26 1 17 8 9 ar 18 8 27 1 19 9 10 ar 20 9 28 1 21 10 11 ar 22 10 29 1 23 11 12 1 24 12 13 1 25 13 18 ar 26 13 14 ar 27 14 15 ar 28 15 16 ar 29 16 17 ar 30 16 30 1 31 17 18 ar 32 17 31 1 33 18 32 1 34 19 33 1 35 19 34 1 36 19 35 1 37 19 39 1 38 20 36 1 39 20 37 1 40 20 38 1 41 20 39 1 42 39 40 1 @MOLECULE ZINC01530860 50 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0823 1.4510 -0.2163 C.3 1 <0> -0.1903 2 C2 0.0237 -0.0664 -0.0289 C.3 1 <0> -0.0143 3 N1 -1.3740 -0.4850 0.1418 N.4 1 <0> -0.3869 4 C3 -2.1159 -0.2330 -1.1009 C.3 1 <0> -0.0160 5 C4 -3.5996 -0.5332 -0.8788 C.3 1 <0> -0.1889 6 C5 -1.4206 -1.9189 0.4577 C.3 1 <0> -0.0160 7 C6 -0.7562 -2.1642 1.8139 C.3 1 <0> -0.1531 8 C7 -0.8047 -3.6576 2.1429 C.3 1 <0> -0.1306 9 C8 -0.1402 -3.9029 3.4991 C.3 1 <0> 0.1283 10 H1 -0.6138 -3.2758 4.2544 H 1 <0> 0.1053 11 C9 -0.2985 -5.3747 3.8858 C.3 1 <0> -0.1803 12 N2 1.2841 -3.5713 3.4121 N.pl3 1 <0> -0.6786 13 C10 1.9824 -3.2088 4.5537 C.ar 1 <0> 0.3547 14 C11 1.3560 -3.1586 5.7895 C.ar 1 <0> -0.2665 15 C12 2.0821 -2.7926 6.9140 C.ar 1 <0> 0.2404 16 N3 3.3577 -2.4886 6.8466 N.ar 1 <0> -0.5038 17 C13 4.0259 -2.5152 5.6879 C.ar 1 <0> 0.1857 18 C14 3.3585 -2.8841 4.4953 C.ar 1 <0> -0.1339 19 C15 4.0649 -2.9157 3.2847 C.ar 1 <0> -0.0505 20 C16 5.3889 -2.5961 3.2686 C.ar 1 <0> -0.1009 21 C17 6.0512 -2.2380 4.4418 C.ar 1 <0> 0.0417 22 C18 5.3910 -2.1860 5.6326 C.ar 1 <0> -0.1402 23 Cl1 7.7395 -1.8382 4.3823 Cl 1 <0> -0.0018 24 H2 1.1228 1.7753 -0.2311 H 1 <0> 0.1068 25 H3 -0.3953 1.7194 -1.1586 H 1 <0> 0.0848 26 H4 -0.4388 1.9392 0.6072 H 1 <0> 0.0802 27 H5 0.4455 -0.5574 -0.9059 H 1 <0> 0.1304 28 H6 0.5971 -0.3457 0.8550 H 1 <0> 0.1244 29 H7 -1.9958 0.8109 -1.3904 H 1 <0> 0.1347 30 H8 -1.7294 -0.8761 -1.8915 H 1 <0> 0.1309 31 H9 -4.1656 -0.2421 -1.7637 H 1 <0> 0.1098 32 H10 -3.7314 -1.6000 -0.6980 H 1 <0> 0.0800 33 H11 -3.9590 0.0285 -0.0166 H 1 <0> 0.0802 34 H12 -2.4588 -2.2488 0.4968 H 1 <0> 0.1375 35 H13 -0.8905 -2.4782 -0.3132 H 1 <0> 0.1319 36 H14 0.2820 -1.8343 1.7748 H 1 <0> 0.0832 37 H15 -1.2864 -1.6049 2.5847 H 1 <0> 0.0927 38 H16 -1.8428 -3.9875 2.1820 H 1 <0> 0.1078 39 H17 -0.2745 -4.2169 1.3720 H 1 <0> 0.0895 40 H18 0.1751 -6.0018 3.1304 H 1 <0> 0.0726 41 H19 0.1749 -5.5495 4.8519 H 1 <0> 0.0711 42 H20 -1.3582 -5.6215 3.9505 H 1 <0> 0.0881 43 H21 1.7386 -3.6053 2.5558 H 1 <0> 0.4161 44 H22 0.3076 -3.4029 5.8765 H 1 <0> 0.1793 45 H23 1.5839 -2.7565 7.8715 H 1 <0> 0.2103 46 H24 3.5620 -3.1923 2.3699 H 1 <0> 0.1509 47 H25 5.9323 -2.6207 2.3356 H 1 <0> 0.1625 48 H26 5.9179 -1.9061 6.5327 H 1 <0> 0.1693 49 H27 -1.7925 0.0392 0.8955 H 1 <0> 0.4223 50 H28 3.8273 -2.2380 7.6575 H 1 <0> 0.4488 @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 6 1 10 3 49 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 31 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 11 1 28 9 12 1 29 11 40 1 30 11 41 1 31 11 42 1 32 12 13 1 33 12 43 1 34 13 18 ar 35 13 14 ar 36 14 15 ar 37 14 44 1 38 15 16 ar 39 15 45 1 40 16 17 ar 41 16 50 1 42 17 22 ar 43 17 18 ar 44 18 19 ar 45 19 20 ar 46 19 46 1 47 20 21 ar 48 20 47 1 49 21 22 ar 50 21 23 1 51 22 48 1 @MOLECULE ZINC01530856 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3428 0.0161 0.0193 C.3 1 <0> -0.1510 2 C2 0.1775 0.1857 -0.0097 C.3 1 <0> -0.1101 3 C3 0.7556 -0.5974 -1.1901 C.3 1 <0> -0.0238 4 C4 0.4515 -2.0889 -1.0132 C.3 1 <0> -0.1233 5 C5 1.1825 -2.5911 0.2365 C.3 1 <0> -0.1455 6 C6 2.6512 -2.2853 0.1064 C.2 1 <0> 0.5239 7 O1 3.4589 -3.0053 0.6529 O.2 1 <0> -0.5024 8 N1 3.0831 -1.2319 -0.6029 N.am 1 <0> -0.6755 9 C7 2.2476 -0.4000 -1.2426 C.2 1 <0> 0.5306 10 O2 2.7023 0.5287 -1.8753 O.2 1 <0> -0.4858 11 C8 0.1369 -0.1046 -2.4728 C.ar 1 <0> -0.1355 12 C9 -0.4869 -0.9971 -3.3252 C.ar 1 <0> -0.0632 13 C10 -1.0549 -0.5488 -4.5016 C.ar 1 <0> -0.2015 14 C11 -0.9991 0.8002 -4.8280 C.ar 1 <0> 0.2223 15 C12 -0.3717 1.6940 -3.9695 C.ar 1 <0> -0.1999 16 C13 0.1894 1.2399 -2.7920 C.ar 1 <0> -0.0327 17 N2 -1.5721 1.2569 -6.0171 N.pl3 1 <0> -0.8781 18 H1 -1.7663 0.3745 -0.9189 H 1 <0> 0.0652 19 H2 -1.5884 -1.0378 0.1498 H 1 <0> 0.0604 20 H3 -1.7568 0.5909 0.8478 H 1 <0> 0.0604 21 H4 0.4232 1.2420 -0.1192 H 1 <0> 0.0758 22 H5 0.6030 -0.1918 0.9201 H 1 <0> 0.0701 23 H6 -0.6222 -2.2316 -0.8913 H 1 <0> 0.1041 24 H7 0.7997 -2.6396 -1.8870 H 1 <0> 0.0834 25 H8 0.7828 -2.0902 1.1182 H 1 <0> 0.1152 26 H9 1.0417 -3.6677 0.3329 H 1 <0> 0.1176 27 H10 4.0372 -1.0651 -0.6554 H 1 <0> 0.4123 28 H11 -0.5297 -2.0458 -3.0710 H 1 <0> 0.1258 29 H12 -1.5417 -1.2464 -5.1670 H 1 <0> 0.1206 30 H13 -0.3262 2.7434 -4.2205 H 1 <0> 0.1204 31 H14 0.6735 1.9349 -2.1219 H 1 <0> 0.1231 32 H15 -2.0097 0.6318 -6.6160 H 1 <0> 0.3985 33 H16 -1.5325 2.1992 -6.2440 H 1 <0> 0.3988 @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 9 1 9 3 4 1 10 3 11 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 2 18 6 8 am 19 8 9 am 20 8 27 1 21 9 10 2 22 11 16 ar 23 11 12 ar 24 12 13 ar 25 12 28 1 26 13 14 ar 27 13 29 1 28 14 15 ar 29 14 17 1 30 15 16 ar 31 15 30 1 32 16 31 1 33 17 32 1 34 17 33 1 @MOLECULE ZINC01530855 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7065 -0.4906 1.2416 C.3 1 <0> -0.1510 2 C2 -0.0063 0.0218 -0.0115 C.3 1 <0> -0.1103 3 C3 0.7857 -0.3913 -1.2537 C.3 1 <0> -0.0239 4 C4 0.8014 -1.9195 -1.3662 C.3 1 <0> -0.1228 5 C5 -0.6343 -2.4072 -1.5886 C.3 1 <0> -0.1455 6 C6 -1.2085 -1.7182 -2.7983 C.2 1 <0> 0.5238 7 O1 -2.0536 -2.2831 -3.4588 O.2 1 <0> -0.5024 8 N1 -0.8032 -0.4913 -3.1589 N.am 1 <0> -0.6755 9 C7 0.1344 0.1880 -2.4816 C.2 1 <0> 0.5304 10 O2 0.4637 1.2898 -2.8654 O.2 1 <0> -0.4858 11 C8 2.1986 0.1213 -1.1437 C.ar 1 <0> -0.1351 12 C9 3.2620 -0.7510 -1.2867 C.ar 1 <0> -0.0634 13 C10 4.5581 -0.2845 -1.1864 C.ar 1 <0> -0.2014 14 C11 4.7927 1.0626 -0.9417 C.ar 1 <0> 0.2224 15 C12 3.7221 1.9361 -0.7986 C.ar 1 <0> -0.2000 16 C13 2.4287 1.4639 -0.9056 C.ar 1 <0> -0.0326 17 N2 6.1022 1.5376 -0.8393 N.pl3 1 <0> -0.8781 18 H1 0.6986 -1.5806 1.2439 H 1 <0> 0.0596 19 H2 1.7367 -0.1347 1.2447 H 1 <0> 0.0661 20 H3 0.1919 -0.1217 2.1288 H 1 <0> 0.0602 21 H4 -1.0077 -0.4057 -0.0604 H 1 <0> 0.0707 22 H5 -0.0768 1.1088 0.0295 H 1 <0> 0.0753 23 H6 1.4241 -2.2181 -2.2095 H 1 <0> 0.0834 24 H7 1.1957 -2.3503 -0.4459 H 1 <0> 0.1036 25 H8 -0.6319 -3.4851 -1.7503 H 1 <0> 0.1176 26 H9 -1.2391 -2.1705 -0.7133 H 1 <0> 0.1153 27 H10 -1.2040 -0.0792 -3.9403 H 1 <0> 0.4123 28 H11 3.0789 -1.7983 -1.4766 H 1 <0> 0.1258 29 H12 5.3882 -0.9664 -1.2978 H 1 <0> 0.1206 30 H13 3.9011 2.9839 -0.6079 H 1 <0> 0.1204 31 H14 1.5960 2.1433 -0.7988 H 1 <0> 0.1228 32 H15 6.8490 0.9266 -0.9391 H 1 <0> 0.3985 33 H16 6.2648 2.4785 -0.6683 H 1 <0> 0.3988 @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 9 1 9 3 4 1 10 3 11 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 2 18 6 8 am 19 8 9 am 20 8 27 1 21 9 10 2 22 11 16 ar 23 11 12 ar 24 12 13 ar 25 12 28 1 26 13 14 ar 27 13 29 1 28 14 15 ar 29 14 17 1 30 15 16 ar 31 15 30 1 32 16 31 1 33 17 32 1 34 17 33 1 @MOLECULE ZINC01530820 50 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0735 1.0531 1.3462 C.3 1 <0> -0.0545 2 N1 -0.6259 -0.3075 1.3868 N.4 1 <0> -0.2728 3 C2 -0.1369 -0.9989 2.5871 C.3 1 <0> -0.0456 4 C3 -2.0929 -0.2395 1.4242 C.3 1 <0> -0.0463 5 C4 -0.2003 -1.0447 0.1895 C.3 1 <0> -0.0022 6 C5 1.3268 -1.0288 0.0968 C.3 1 <0> 0.0316 7 O1 1.8770 -1.7990 1.1674 O.3 1 <0> -0.3599 8 C6 3.2150 -1.8864 1.2303 C.2 1 <0> 0.4684 9 O2 3.8964 -1.3274 0.4038 O.2 1 <0> -0.4838 10 C7 3.8672 -2.6816 2.3317 C.3 1 <0> -0.1071 11 C8 5.3878 -2.6197 2.1738 C.3 1 <0> -0.1072 12 C9 6.0400 -3.4149 3.2753 C.2 1 <0> 0.4683 13 O3 5.3586 -3.9739 4.1018 O.2 1 <0> -0.4835 14 O4 7.3780 -3.5023 3.3382 O.3 1 <0> -0.3596 15 C10 7.9282 -4.2725 4.4087 C.3 1 <0> 0.0310 16 C11 9.4553 -4.2566 4.3160 C.3 1 <0> -0.0023 17 N2 9.9487 -2.9013 4.5949 N.4 1 <0> -0.2725 18 C12 9.4204 -2.4442 5.8871 C.3 1 <0> -0.0548 19 C13 11.4169 -2.9150 4.6433 C.3 1 <0> -0.0465 20 C14 9.5023 -1.9896 3.5332 C.3 1 <0> -0.0487 21 H1 1.0149 1.0026 1.3184 H 1 <0> 0.1177 22 H2 -0.4364 1.5661 0.4555 H 1 <0> 0.1262 23 H3 -0.3893 1.6000 2.2346 H 1 <0> 0.1273 24 H4 -0.6282 -0.5875 3.4689 H 1 <0> 0.1201 25 H5 -0.3605 -2.0630 2.5099 H 1 <0> 0.1242 26 H6 0.9406 -0.8594 2.6732 H 1 <0> 0.1242 27 H7 -2.4557 0.2735 0.5336 H 1 <0> 0.1240 28 H8 -2.5027 -1.2491 1.4543 H 1 <0> 0.1244 29 H9 -2.4087 0.3074 2.3126 H 1 <0> 0.1255 30 H10 -0.5497 -2.0752 0.2540 H 1 <0> 0.1432 31 H11 -0.6231 -0.5725 -0.6973 H 1 <0> 0.1522 32 H12 1.6374 -1.4572 -0.8561 H 1 <0> 0.1176 33 H13 1.6844 -0.0015 0.1671 H 1 <0> 0.0974 34 H14 3.5849 -2.2634 3.2979 H 1 <0> 0.1219 35 H15 3.5380 -3.7191 2.2747 H 1 <0> 0.1264 36 H16 5.6701 -3.0378 1.2076 H 1 <0> 0.1265 37 H17 5.7170 -1.5821 2.2308 H 1 <0> 0.1220 38 H18 7.6176 -3.8441 5.3616 H 1 <0> 0.0980 39 H19 7.5706 -5.2998 4.3384 H 1 <0> 0.1177 40 H20 9.8709 -4.9518 5.0455 H 1 <0> 0.1523 41 H21 9.7616 -4.5557 3.3136 H 1 <0> 0.1432 42 H22 9.7517 -3.1207 6.6750 H 1 <0> 0.1262 43 H23 9.7865 -1.4386 6.0941 H 1 <0> 0.1273 44 H24 8.3311 -2.4340 5.8512 H 1 <0> 0.1178 45 H25 11.8089 -3.2543 3.6845 H 1 <0> 0.1244 46 H26 11.7830 -1.9094 4.8503 H 1 <0> 0.1255 47 H27 11.7481 -3.5916 5.4311 H 1 <0> 0.1240 48 H28 8.4201 -1.8710 3.5873 H 1 <0> 0.1275 49 H29 9.9811 -1.0189 3.6627 H 1 <0> 0.1200 50 H30 9.7745 -2.4022 2.5617 H 1 <0> 0.1235 @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 5 1 8 3 24 1 9 3 25 1 10 3 26 1 11 4 27 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 8 9 2 22 8 10 1 23 10 11 1 24 10 34 1 25 10 35 1 26 11 12 1 27 11 36 1 28 11 37 1 29 12 13 2 30 12 14 1 31 14 15 1 32 15 16 1 33 15 38 1 34 15 39 1 35 16 17 1 36 16 40 1 37 16 41 1 38 17 18 1 39 17 19 1 40 17 20 1 41 18 42 1 42 18 43 1 43 18 44 1 44 19 45 1 45 19 46 1 46 19 47 1 47 20 48 1 48 20 49 1 49 20 50 1 @MOLECULE ZINC01530817 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0212 1.5282 -0.0309 C.3 1 <0> -0.1562 2 C2 0.0001 -0.0017 -0.0274 C.3 1 <0> -0.1510 3 C3 -1.4351 -0.5317 -0.0150 C.3 1 <0> -0.0133 4 N1 -1.4146 -2.0006 -0.0116 N.4 1 <0> -0.4952 5 C4 -2.7926 -2.5095 0.0003 C.3 1 <0> 0.0081 6 H1 -3.3441 -2.0844 -0.8384 H 1 <0> 0.1692 7 C5 -3.4721 -2.1111 1.3119 C.3 1 <0> -0.1841 8 C6 -2.7744 -4.0115 -0.1201 C.2 1 <0> 0.5000 9 O1 -1.7176 -4.6002 -0.2072 O.2 1 <0> -0.5076 10 N2 -3.9326 -4.7008 -0.1309 N.am 1 <0> -0.6378 11 C7 -3.9230 -6.0814 -0.3583 C.ar 1 <0> 0.1175 12 C8 -2.8753 -6.6639 -1.0598 C.ar 1 <0> -0.1204 13 C9 -2.8688 -8.0267 -1.2826 C.ar 1 <0> -0.1045 14 C10 -3.9043 -8.8114 -0.8082 C.ar 1 <0> -0.1139 15 C11 -4.9488 -8.2345 -0.1099 C.ar 1 <0> -0.0986 16 C12 -4.9579 -6.8728 0.1220 C.ar 1 <0> -0.1009 17 C13 -6.0932 -6.2458 0.8895 C.3 1 <0> -0.1208 18 H2 1.0012 1.9058 -0.0397 H 1 <0> 0.0791 19 H3 -0.5469 1.8822 -0.9177 H 1 <0> 0.0677 20 H4 -0.5332 1.8865 0.8622 H 1 <0> 0.0676 21 H5 0.5121 -0.3600 -0.9204 H 1 <0> 0.0885 22 H6 0.5258 -0.3557 0.8595 H 1 <0> 0.0884 23 H7 -1.9471 -0.1734 0.8781 H 1 <0> 0.1358 24 H8 -1.9608 -0.1777 -0.9018 H 1 <0> 0.1347 25 H9 -0.9407 -2.3322 -0.8383 H 1 <0> 0.4359 26 H10 -2.9206 -2.5361 2.1505 H 1 <0> 0.0924 27 H11 -3.4853 -1.0246 1.3990 H 1 <0> 0.1013 28 H12 -4.4946 -2.4887 1.3207 H 1 <0> 0.1103 29 H13 -4.7728 -4.2397 0.0188 H 1 <0> 0.4183 30 H14 -2.0668 -6.0516 -1.4311 H 1 <0> 0.1419 31 H15 -2.0545 -8.4803 -1.8280 H 1 <0> 0.1316 32 H16 -3.8970 -9.8770 -0.9840 H 1 <0> 0.1316 33 H17 -5.7561 -8.8499 0.2589 H 1 <0> 0.1339 34 H18 -6.8823 -5.9533 0.1968 H 1 <0> 0.0774 35 H19 -6.4878 -6.9653 1.6069 H 1 <0> 0.0803 36 H20 -5.7306 -5.3654 1.4200 H 1 <0> 0.0592 37 H21 -0.9280 -2.3282 0.8093 H 1 <0> 0.4335 @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 37 1 14 5 6 1 15 5 7 1 16 5 8 1 17 7 26 1 18 7 27 1 19 7 28 1 20 8 9 2 21 8 10 am 22 10 11 1 23 10 29 1 24 11 16 ar 25 11 12 ar 26 12 13 ar 27 12 30 1 28 13 14 ar 29 13 31 1 30 14 15 ar 31 14 32 1 32 15 16 ar 33 15 33 1 34 16 17 1 35 17 34 1 36 17 35 1 37 17 36 1 @MOLECULE ZINC00531272 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4041 2.0954 0.0722 C.3 1 <0> -0.1616 2 C2 -0.0348 0.6756 0.5066 C.3 1 <0> -0.1128 3 C3 -1.2179 0.0435 1.2427 C.3 1 <0> -0.1523 4 C4 0.3051 -0.1630 -0.7272 C.3 1 <0> -0.1499 5 C5 1.8184 -0.1485 -0.9525 C.3 1 <0> 0.0450 6 H1 2.3242 -0.4733 -0.0433 H 1 <0> 0.1385 7 C6 2.1723 -1.0969 -2.0997 C.3 1 <0> -0.0637 8 C7 1.2043 -1.0103 -3.2915 C.3 1 <0> -0.1509 9 C8 1.3108 -2.5413 -3.3883 C.3 1 <0> -0.1366 10 C9 1.6627 -2.5328 -1.8913 C.3 1 <0> -0.1172 11 C10 3.6252 -1.0231 -2.4930 C.ar 1 <0> -0.0848 12 C11 4.6045 -1.4020 -1.5939 C.ar 1 <0> -0.1077 13 C12 5.9372 -1.3345 -1.9541 C.ar 1 <0> -0.0978 14 C13 6.2910 -0.8875 -3.2147 C.ar 1 <0> -0.0279 15 C14 5.3104 -0.5084 -4.1141 C.ar 1 <0> -0.0986 16 C15 3.9778 -0.5817 -3.7547 C.ar 1 <0> -0.1210 17 Cl1 7.9647 -0.8019 -3.6676 Cl 1 <0> -0.0435 18 N1 2.2497 1.2139 -1.2928 N.4 1 <0> -0.3785 19 C16 3.7168 1.2631 -1.3502 C.3 1 <0> -0.0742 20 C17 1.6956 1.5909 -2.6000 C.3 1 <0> -0.0670 21 H2 0.4847 2.6039 -0.3013 H 1 <0> 0.0367 22 H3 -1.1553 2.0504 -0.7164 H 1 <0> 0.0720 23 H4 -0.8049 2.6436 0.9249 H 1 <0> 0.0786 24 H5 0.8288 0.7118 1.1705 H 1 <0> 0.0773 25 H6 -2.0815 0.0073 0.5787 H 1 <0> 0.0638 26 H7 -0.9548 -0.9680 1.5521 H 1 <0> 0.0635 27 H8 -1.4601 0.6410 2.1216 H 1 <0> 0.0665 28 H9 -0.0294 -1.1888 -0.5727 H 1 <0> 0.1177 29 H10 -0.1962 0.2551 -1.6001 H 1 <0> 0.0957 30 H11 0.2089 -0.6581 -3.0209 H 1 <0> 0.1022 31 H12 1.6192 -0.4884 -4.1539 H 1 <0> 0.0848 32 H13 0.3633 -3.0317 -3.6113 H 1 <0> 0.0833 33 H14 2.1258 -2.8829 -4.0265 H 1 <0> 0.0897 34 H15 2.4476 -3.2401 -1.6233 H 1 <0> 0.0847 35 H16 0.7927 -2.5968 -1.2379 H 1 <0> 0.0991 36 H17 4.3282 -1.7506 -0.6098 H 1 <0> 0.1380 37 H18 6.7022 -1.6303 -1.2515 H 1 <0> 0.1443 38 H19 5.5861 -0.1591 -5.0982 H 1 <0> 0.1445 39 H20 3.2121 -0.2903 -4.4584 H 1 <0> 0.1419 40 H21 4.0505 2.2944 -1.2359 H 1 <0> 0.1200 41 H22 4.1324 0.6555 -0.5463 H 1 <0> 0.1225 42 H23 4.0560 0.8758 -2.3109 H 1 <0> 0.1379 43 H24 0.6208 1.4096 -2.6050 H 1 <0> 0.1257 44 H25 1.8866 2.6480 -2.7844 H 1 <0> 0.1236 45 H26 2.1683 0.9947 -3.3806 H 1 <0> 0.1280 46 H27 1.9189 1.8571 -0.5892 H 1 <0> 0.4201 @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 18 1 17 7 10 1 18 7 8 1 19 7 11 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 34 1 27 10 35 1 28 11 16 ar 29 11 12 ar 30 12 13 ar 31 12 36 1 32 13 14 ar 33 13 37 1 34 14 15 ar 35 14 17 1 36 15 16 ar 37 15 38 1 38 16 39 1 39 18 19 1 40 18 20 1 41 18 46 1 42 19 40 1 43 19 41 1 44 19 42 1 45 20 43 1 46 20 44 1 47 20 45 1 @MOLECULE ZINC01530816 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0196 1.5252 -0.0314 C.3 1 <0> -0.1562 2 C2 0.0014 -0.0046 -0.0277 C.3 1 <0> -0.1511 3 C3 -1.4339 -0.5344 -0.0153 C.3 1 <0> -0.0132 4 N1 -1.4136 -2.0033 -0.0118 N.4 1 <0> -0.4951 5 C4 -2.7917 -2.5119 0.0001 C.3 1 <0> 0.0081 6 H1 -3.3302 -2.0826 0.8449 H 1 <0> 0.1680 7 C5 -3.4912 -2.1199 -1.3030 C.3 1 <0> -0.1830 8 C6 -2.7719 -4.0134 0.1276 C.2 1 <0> 0.4999 9 O1 -1.7139 -4.6018 0.2013 O.2 1 <0> -0.5078 10 N2 -3.9298 -4.7023 0.1596 N.am 1 <0> -0.6376 11 C7 -3.9117 -6.1015 0.1613 C.ar 1 <0> 0.1176 12 C8 -2.8258 -6.7840 -0.3718 C.ar 1 <0> -0.1200 13 C9 -2.8110 -8.1648 -0.3687 C.ar 1 <0> -0.1046 14 C10 -3.8760 -8.8681 0.1641 C.ar 1 <0> -0.1139 15 C11 -4.9585 -8.1917 0.6952 C.ar 1 <0> -0.0986 16 C12 -4.9765 -6.8104 0.7011 C.ar 1 <0> -0.1008 17 C13 -6.1536 -6.0738 1.2867 C.3 1 <0> -0.1209 18 H2 1.0029 1.9026 -0.0402 H 1 <0> 0.0791 19 H3 -0.5452 1.8792 -0.9183 H 1 <0> 0.0676 20 H4 -0.5316 1.8837 0.8616 H 1 <0> 0.0677 21 H5 0.5134 -0.3631 -0.9207 H 1 <0> 0.0884 22 H6 0.5270 -0.3586 0.8592 H 1 <0> 0.0885 23 H7 -1.9458 -0.1759 0.8777 H 1 <0> 0.1347 24 H8 -1.9594 -0.1804 -0.9022 H 1 <0> 0.1358 25 H9 -0.9397 -2.3351 -0.8384 H 1 <0> 0.4332 26 H10 -2.9527 -2.5492 -2.1478 H 1 <0> 0.0919 27 H11 -4.5138 -2.4973 -1.2942 H 1 <0> 0.1113 28 H12 -3.5056 -1.0339 -1.3952 H 1 <0> 0.1008 29 H13 -4.7758 -4.2282 0.1816 H 1 <0> 0.4185 30 H14 -1.9942 -6.2354 -0.7887 H 1 <0> 0.1418 31 H15 -1.9669 -8.6961 -0.7831 H 1 <0> 0.1315 32 H16 -3.8621 -9.9480 0.1651 H 1 <0> 0.1315 33 H17 -5.7888 -8.7437 1.1102 H 1 <0> 0.1338 34 H18 -6.8985 -5.9030 0.5095 H 1 <0> 0.0774 35 H19 -6.5934 -6.6693 2.0868 H 1 <0> 0.0802 36 H20 -5.8204 -5.1165 1.6874 H 1 <0> 0.0595 37 H21 -0.9271 -2.3309 0.8092 H 1 <0> 0.4361 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 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 37 1 14 5 6 1 15 5 7 1 16 5 8 1 17 7 26 1 18 7 27 1 19 7 28 1 20 8 9 2 21 8 10 am 22 10 11 1 23 10 29 1 24 11 16 ar 25 11 12 ar 26 12 13 ar 27 12 30 1 28 13 14 ar 29 13 31 1 30 14 15 ar 31 14 32 1 32 15 16 ar 33 15 33 1 34 16 17 1 35 17 34 1 36 17 35 1 37 17 36 1 @MOLECULE ZINC01530814 50 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0007 1.2716 -4.2231 C.3 1 <0> -0.1579 2 C2 -0.0123 0.0314 -3.3271 C.3 1 <0> -0.1204 3 C3 0.9355 -1.0231 -3.9020 C.3 1 <0> -0.1434 4 C4 0.9225 -2.2632 -3.0060 C.3 1 <0> -0.0255 5 N1 1.8326 -3.2757 -3.5579 N.4 1 <0> -0.3686 6 C5 3.2124 -2.7797 -3.4909 C.3 1 <0> -0.0107 7 C6 4.1557 -3.7958 -4.1382 C.3 1 <0> -0.1484 8 C7 4.0536 -5.1279 -3.3897 C.3 1 <0> -0.1343 9 C8 2.5964 -5.5988 -3.4022 C.3 1 <0> -0.1344 10 C9 1.7109 -4.5158 -2.7822 C.3 1 <0> 0.0108 11 H1 2.0260 -4.3335 -1.7548 H 1 <0> 0.1555 12 C10 0.2755 -4.9749 -2.7920 C.2 1 <0> 0.5006 13 O1 -0.4515 -4.6728 -3.7146 O.2 1 <0> -0.5002 14 N2 -0.2003 -5.7212 -1.7756 N.am 1 <0> -0.6447 15 C11 -1.4965 -6.2444 -1.8388 C.ar 1 <0> 0.1066 16 C12 -1.7012 -7.6126 -1.7182 C.ar 1 <0> -0.0788 17 C13 -2.9819 -8.1259 -1.7810 C.ar 1 <0> -0.1131 18 C14 -4.0596 -7.2790 -1.9639 C.ar 1 <0> -0.0973 19 C15 -3.8590 -5.9162 -2.0848 C.ar 1 <0> -0.1147 20 C16 -2.5814 -5.3960 -2.0166 C.ar 1 <0> -0.0631 21 C17 -2.3644 -3.9099 -2.1413 C.3 1 <0> -0.1098 22 C18 -0.5272 -8.5364 -1.5193 C.3 1 <0> -0.1185 23 H2 1.0114 1.6771 -4.2675 H 1 <0> 0.0590 24 H3 -0.3255 0.9982 -5.2266 H 1 <0> 0.0599 25 H4 -0.6746 2.0228 -3.8136 H 1 <0> 0.0670 26 H5 0.3139 0.3048 -2.3236 H 1 <0> 0.0723 27 H6 -1.0231 -0.3741 -3.2827 H 1 <0> 0.0733 28 H7 0.6093 -1.2964 -4.9055 H 1 <0> 0.0886 29 H8 1.9463 -0.6175 -3.9464 H 1 <0> 0.0868 30 H9 1.2487 -1.9899 -2.0025 H 1 <0> 0.1287 31 H10 -0.0883 -2.6688 -2.9616 H 1 <0> 0.1360 32 H11 3.2828 -1.8300 -4.0213 H 1 <0> 0.1384 33 H12 3.4956 -2.6344 -2.4484 H 1 <0> 0.1311 34 H13 3.8736 -3.9417 -5.1809 H 1 <0> 0.0906 35 H14 5.1799 -3.4265 -4.0859 H 1 <0> 0.1173 36 H15 4.6810 -5.8714 -3.8814 H 1 <0> 0.1020 37 H16 4.3844 -4.9937 -2.3599 H 1 <0> 0.0861 38 H17 2.2819 -5.7820 -4.4296 H 1 <0> 0.0976 39 H18 2.5060 -6.5182 -2.8237 H 1 <0> 0.1161 40 H19 0.3559 -5.8956 -1.0002 H 1 <0> 0.4155 41 H20 -3.1417 -9.1899 -1.6876 H 1 <0> 0.1332 42 H21 -5.0601 -7.6829 -2.0127 H 1 <0> 0.1325 43 H22 -4.7028 -5.2574 -2.2279 H 1 <0> 0.1313 44 H23 -2.3523 -3.6316 -3.1951 H 1 <0> 0.0839 45 H24 -3.1720 -3.3810 -1.6352 H 1 <0> 0.0714 46 H25 -1.4120 -3.6422 -1.6839 H 1 <0> 0.0474 47 H26 -0.3888 -8.7239 -0.4546 H 1 <0> 0.0779 48 H27 -0.7157 -9.4792 -2.0329 H 1 <0> 0.0773 49 H28 0.3719 -8.0741 -1.9268 H 1 <0> 0.0593 50 H29 1.5888 -3.4568 -4.5202 H 1 <0> 0.4297 @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 10 1 15 5 6 1 16 5 50 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 12 1 31 12 13 2 32 12 14 am 33 14 15 1 34 14 40 1 35 15 20 ar 36 15 16 ar 37 16 17 ar 38 16 22 1 39 17 18 ar 40 17 41 1 41 18 19 ar 42 18 42 1 43 19 20 ar 44 19 43 1 45 20 21 1 46 21 44 1 47 21 45 1 48 21 46 1 49 22 47 1 50 22 48 1 51 22 49 1 @MOLECULE ZINC01530812 50 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.1301 -2.9572 0.7995 C.3 1 <0> -0.1577 2 C2 -2.9509 -3.8692 0.4550 C.3 1 <0> -0.1204 3 C3 -2.0836 -3.2000 -0.6131 C.3 1 <0> -0.1433 4 C4 -0.9044 -4.1120 -0.9576 C.3 1 <0> -0.0203 5 N1 -0.0717 -3.4695 -1.9832 N.4 1 <0> -0.3683 6 C5 -0.8375 -3.3515 -3.2298 C.3 1 <0> -0.0106 7 C6 -0.0036 -2.6103 -4.2770 C.3 1 <0> -0.1483 8 C7 1.2867 -3.3919 -4.5407 C.3 1 <0> -0.1343 9 C8 2.0409 -3.5733 -3.2203 C.3 1 <0> -0.1362 10 C9 1.1312 -4.2788 -2.2123 C.3 1 <0> 0.0106 11 H1 0.8431 -5.2543 -2.6042 H 1 <0> 0.1557 12 C10 1.8694 -4.4598 -0.9110 C.2 1 <0> 0.5008 13 O1 1.7955 -3.6101 -0.0486 O.2 1 <0> -0.4992 14 N2 2.6119 -5.5657 -0.7056 N.am 1 <0> -0.6452 15 C11 3.2041 -5.7889 0.5424 C.ar 1 <0> 0.1048 16 C12 2.9388 -6.9606 1.2390 C.ar 1 <0> -0.0805 17 C13 3.5249 -7.1779 2.4705 C.ar 1 <0> -0.1144 18 C14 4.3753 -6.2302 3.0100 C.ar 1 <0> -0.0972 19 C15 4.6412 -5.0623 2.3191 C.ar 1 <0> -0.1150 20 C16 4.0630 -4.8417 1.0843 C.ar 1 <0> -0.0604 21 C17 4.3590 -3.5718 0.3288 C.3 1 <0> -0.1091 22 C18 2.0118 -7.9937 0.6520 C.3 1 <0> -0.1172 23 H2 -3.7554 -2.0066 1.1789 H 1 <0> 0.0598 24 H3 -4.7269 -2.7814 -0.0954 H 1 <0> 0.0591 25 H4 -4.7479 -3.4340 1.5604 H 1 <0> 0.0669 26 H5 -2.3540 -4.0451 1.3499 H 1 <0> 0.0731 27 H6 -3.3256 -4.8199 0.0756 H 1 <0> 0.0722 28 H7 -2.6805 -3.0242 -1.5081 H 1 <0> 0.0867 29 H8 -1.7089 -2.2494 -0.2337 H 1 <0> 0.0883 30 H9 -0.3076 -4.2879 -0.0627 H 1 <0> 0.1343 31 H10 -1.2791 -5.0627 -1.3371 H 1 <0> 0.1284 32 H11 -1.0837 -4.3467 -3.6000 H 1 <0> 0.1310 33 H12 -1.7570 -2.7978 -3.0399 H 1 <0> 0.1384 34 H13 -0.5732 -2.5253 -5.2024 H 1 <0> 0.1172 35 H14 0.2429 -1.6148 -3.9078 H 1 <0> 0.0906 36 H15 1.0422 -4.3688 -4.9579 H 1 <0> 0.0860 37 H16 1.9102 -2.8396 -5.2437 H 1 <0> 0.1019 38 H17 2.9326 -4.1766 -3.3903 H 1 <0> 0.1161 39 H18 2.3299 -2.5977 -2.8292 H 1 <0> 0.0980 40 H19 2.7356 -6.2069 -1.4228 H 1 <0> 0.4154 41 H20 3.3187 -8.0887 3.0129 H 1 <0> 0.1327 42 H21 4.8324 -6.4025 3.9732 H 1 <0> 0.1323 43 H22 5.3055 -4.3239 2.7433 H 1 <0> 0.1315 44 H23 3.7221 -2.7700 0.7024 H 1 <0> 0.0840 45 H24 5.4052 -3.3005 0.4700 H 1 <0> 0.0697 46 H25 4.1637 -3.7265 -0.7323 H 1 <0> 0.0511 47 H26 2.5951 -8.7425 0.1160 H 1 <0> 0.0780 48 H27 1.4506 -8.4751 1.4528 H 1 <0> 0.0767 49 H28 1.3194 -7.5106 -0.0375 H 1 <0> 0.0572 50 H29 0.1980 -2.5496 -1.6682 H 1 <0> 0.4295 @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 10 1 15 5 6 1 16 5 50 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 12 1 31 12 13 2 32 12 14 am 33 14 15 1 34 14 40 1 35 15 20 ar 36 15 16 ar 37 16 17 ar 38 16 22 1 39 17 18 ar 40 17 41 1 41 18 19 ar 42 18 42 1 43 19 20 ar 44 19 43 1 45 20 21 1 46 21 44 1 47 21 45 1 48 21 46 1 49 22 47 1 50 22 48 1 51 22 49 1 @MOLECULE ZINC01530810 15 14 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.2127 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3430 3 C2 0.3598 -0.5874 1.2565 C.3 1 <0> -0.0099 4 C3 -0.3280 -1.9463 1.4017 C.3 1 <0> 0.4705 5 F1 0.0802 -2.7890 0.3623 F 1 <0> -0.1561 6 F2 0.0223 -2.5174 2.6299 F 1 <0> -0.1575 7 F3 -1.7153 -1.7752 1.3457 F 1 <0> -0.1585 8 C4 1.8771 -0.7746 1.3177 C.3 1 <0> 0.4360 9 F4 2.5060 0.4680 1.1850 F 1 <0> -0.1540 10 F5 2.2273 -1.3457 2.5459 F 1 <0> -0.1636 11 F6 2.2853 -1.6173 0.2783 F 1 <0> -0.1584 12 F7 1.2952 1.9090 -0.0001 F 1 <0> -0.2038 13 H1 -0.5445 1.7859 -0.8732 H 1 <0> 0.1403 14 H2 -0.5275 1.7763 0.9067 H 1 <0> 0.0909 15 H3 0.0418 0.0692 2.0664 H 1 <0> 0.1543 @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 8 1 8 3 15 1 9 4 5 1 10 4 6 1 11 4 7 1 12 8 9 1 13 8 10 1 14 8 11 1 @MOLECULE ZINC01530806 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1666 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1038 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0966 4 C4 -1.4455 -2.0713 -0.1063 C.3 1 <0> -0.1542 5 C5 -2.1968 -2.3211 -1.3958 C.2 1 <0> 0.5298 6 O1 -2.4355 -3.4112 -1.8695 O.2 1 <0> -0.4810 7 N1 -2.5566 -1.1476 -1.9303 N.am 1 <0> -0.6825 8 C6 -2.1790 -0.0763 -1.2218 C.2 1 <0> 0.5351 9 O2 -2.3999 1.0773 -1.5216 O.2 1 <0> -0.4703 10 C7 -2.1623 -0.0827 1.2802 C.3 1 <0> -0.1371 11 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0591 12 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0711 13 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0615 14 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0685 15 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0843 16 H6 -0.4289 -2.4589 -0.1733 H 1 <0> 0.1244 17 H7 -1.9724 -2.5173 0.7373 H 1 <0> 0.1247 18 H8 -3.0499 -1.0792 -2.7627 H 1 <0> 0.4158 19 H9 -2.1869 1.0064 1.3171 H 1 <0> 0.0768 20 H10 -3.1815 -0.4689 1.2700 H 1 <0> 0.0624 21 H11 -1.6379 -0.4642 2.1563 H 1 <0> 0.0785 @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 8 1 9 3 4 1 10 3 10 1 11 4 5 1 12 4 16 1 13 4 17 1 14 5 6 2 15 5 7 am 16 7 8 am 17 7 18 1 18 8 9 2 19 10 19 1 20 10 20 1 21 10 21 1 @MOLECULE ZINC01530805 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1666 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1038 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0966 4 C4 -1.4434 -2.0725 0.1157 C.3 1 <0> -0.1542 5 C5 -2.1699 -2.3362 1.4166 C.2 1 <0> 0.5298 6 O1 -2.3990 -3.4313 1.8834 O.2 1 <0> -0.4810 7 N1 -2.5193 -1.1686 1.9705 N.am 1 <0> -0.6825 8 C6 -2.1553 -0.0897 1.2664 C.2 1 <0> 0.5351 9 O2 -2.3697 1.0607 1.5831 O.2 1 <0> -0.4703 10 C7 -2.1864 -0.0692 -1.2354 C.3 1 <0> -0.1371 11 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0591 12 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0615 13 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0711 14 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0843 15 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0685 16 H6 -1.9863 -2.5094 -0.7223 H 1 <0> 0.1247 17 H7 -0.4258 -2.4607 0.1592 H 1 <0> 0.1244 18 H8 -2.9972 -1.1092 2.8125 H 1 <0> 0.4158 19 H9 -1.6788 -0.4412 -2.1253 H 1 <0> 0.0785 20 H10 -3.2052 -0.4556 -1.2098 H 1 <0> 0.0624 21 H11 -2.2115 1.0203 -1.2601 H 1 <0> 0.0768 @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 8 1 9 3 4 1 10 3 10 1 11 4 5 1 12 4 16 1 13 4 17 1 14 5 6 2 15 5 7 am 16 7 8 am 17 7 18 1 18 8 9 2 19 10 19 1 20 10 20 1 21 10 21 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 ZINC01530803 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1204 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1182 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1012 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0734 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1173 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1165 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.0490 8 C8 3.8172 -1.5918 1.2062 C.3 1 <0> 0.0972 9 O1 3.8598 -0.7690 2.3738 O.3 1 <0> -0.3566 10 C9 3.9536 -1.3969 3.5610 C.2 1 <0> 0.6519 11 O2 3.9981 -2.6104 3.6046 O.2 1 <0> -0.5719 12 N1 3.9981 -0.6796 4.7012 N.am 1 <0> -0.8242 13 C10 3.7911 -1.5793 -1.2921 C.3 1 <0> 0.0972 14 O3 3.8092 -0.7449 -2.4520 O.3 1 <0> -0.3566 15 C11 3.8780 -1.3609 -3.6472 C.2 1 <0> 0.6519 16 O4 3.9215 -2.5740 -3.7038 O.2 1 <0> -0.5719 17 N2 3.8987 -0.6322 -4.7808 N.am 1 <0> -0.8241 18 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1213 19 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1225 20 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1222 21 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1190 22 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1220 23 H6 4.5299 0.0124 -0.0426 H 1 <0> 0.1054 24 H7 2.9510 -2.2513 1.2579 H 1 <0> 0.0778 25 H8 4.7266 -2.1901 1.1500 H 1 <0> 0.0803 26 H9 3.9626 0.2892 4.6663 H 1 <0> 0.4096 27 H10 4.0657 -1.1320 5.5565 H 1 <0> 0.4276 28 H11 4.7013 -2.1781 -1.2610 H 1 <0> 0.0803 29 H12 2.9238 -2.2384 -1.3322 H 1 <0> 0.0778 30 H13 3.8641 0.3361 -4.7355 H 1 <0> 0.4096 31 H14 3.9483 -1.0761 -5.6418 H 1 <0> 0.4276 @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 13 1 15 7 23 1 16 8 9 1 17 8 24 1 18 8 25 1 19 9 10 1 20 10 11 2 21 10 12 am 22 12 26 1 23 12 27 1 24 13 14 1 25 13 28 1 26 13 29 1 27 14 15 1 28 15 16 2 29 15 17 am 30 17 30 1 31 17 31 1 @MOLECULE ZINC01530800 38 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1757 1.5706 1.0274 C.3 1 <0> -0.1540 2 C2 0.1916 0.0498 0.8607 C.3 1 <0> 0.0608 3 O1 -1.1420 -0.4208 0.6552 O.3 1 <0> -0.3466 4 C3 -1.3029 -1.7431 0.4903 C.2 1 <0> 0.4676 5 O2 -0.3433 -2.4768 0.5194 O.2 1 <0> -0.4890 6 C4 -2.6804 -2.3127 0.2687 C.3 1 <0> -0.0886 7 C5 -2.5749 -3.8172 0.0114 C.3 1 <0> 0.0155 8 H1 -1.8845 -3.9974 -0.8126 H 1 <0> 0.1368 9 C6 -3.9341 -4.3627 -0.3436 C.2 1 <0> 0.4496 10 O3 -4.9290 -3.8454 0.1063 O.2 1 <0> -0.4572 11 O4 -4.0395 -5.4233 -1.1596 O.3 1 <0> -0.3478 12 C7 -5.3588 -5.8872 -1.4534 C.3 1 <0> 0.0634 13 C8 -5.2782 -7.0933 -2.3913 C.3 1 <0> -0.1566 14 S1 -1.9626 -4.6446 1.5051 S.3 1 <0> -0.6183 15 P1 -1.5386 -6.6192 0.8604 P.3 1 <0> 2.1163 16 S2 -0.7161 -7.5608 2.2423 S.2 1 <0> -1.0828 17 O5 -2.9103 -7.3562 0.4509 O.3 1 <0> -0.6412 18 C9 -3.8524 -7.8368 1.4119 C.3 1 <0> 0.0607 19 O6 -0.5557 -6.5684 -0.4137 O.3 1 <0> -0.6398 20 C10 0.5977 -5.7269 -0.4738 C.3 1 <0> 0.0522 21 H2 1.1929 1.9296 1.1841 H 1 <0> 0.0822 22 H3 -0.2374 2.0302 0.1295 H 1 <0> 0.0673 23 H4 -0.4396 1.8355 1.8872 H 1 <0> 0.0683 24 H5 0.8069 -0.2151 0.0009 H 1 <0> 0.0701 25 H6 0.6048 -0.4098 1.7586 H 1 <0> 0.0723 26 H7 -3.2926 -2.1375 1.1534 H 1 <0> 0.1400 27 H8 -3.1397 -1.8281 -0.5928 H 1 <0> 0.1358 28 H9 -5.8558 -6.1789 -0.5282 H 1 <0> 0.0742 29 H10 -5.9255 -5.0900 -1.9345 H 1 <0> 0.0759 30 H11 -6.2845 -7.4472 -2.6154 H 1 <0> 0.0859 31 H12 -4.7811 -6.8015 -3.3165 H 1 <0> 0.0694 32 H13 -4.7114 -7.8905 -1.9102 H 1 <0> 0.0734 33 H14 -4.6959 -8.2955 0.8958 H 1 <0> 0.1247 34 H15 -3.3726 -8.5767 2.0526 H 1 <0> 0.0920 35 H16 -4.2074 -7.0049 2.0202 H 1 <0> 0.0707 36 H17 1.1004 -5.8673 -1.4307 H 1 <0> 0.1283 37 H18 0.2932 -4.6852 -0.3726 H 1 <0> 0.0836 38 H19 1.2794 -5.9865 0.3362 H 1 <0> 0.0850 @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 4 5 2 10 4 6 1 11 6 7 1 12 6 26 1 13 6 27 1 14 7 8 1 15 7 9 1 16 7 14 1 17 9 10 2 18 9 11 1 19 11 12 1 20 12 13 1 21 12 28 1 22 12 29 1 23 13 30 1 24 13 31 1 25 13 32 1 26 14 15 1 27 15 16 2 28 15 17 1 29 15 19 1 30 17 18 1 31 18 33 1 32 18 34 1 33 18 35 1 34 19 20 1 35 20 36 1 36 20 37 1 37 20 38 1 @MOLECULE ZINC01530799 38 37 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> 0.0609 3 O1 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.3474 4 C3 -1.4964 -1.8317 0.0065 C.2 1 <0> 0.4662 5 O2 -0.5283 -2.5546 -0.0066 O.2 1 <0> -0.4854 6 C4 -2.8809 -2.4266 0.0165 C.3 1 <0> -0.0884 7 C5 -2.7801 -3.9532 0.0074 C.3 1 <0> 0.0146 8 H1 -2.1600 -4.2814 0.8416 H 1 <0> 0.1434 9 C6 -4.1581 -4.5484 0.1412 C.2 1 <0> 0.4408 10 O3 -5.1054 -3.9998 -0.3702 O.2 1 <0> -0.4543 11 O4 -4.3331 -5.6880 0.8285 O.3 1 <0> -0.3460 12 C7 -5.6662 -6.1954 0.9148 C.3 1 <0> 0.0556 13 C8 -5.6674 -7.4900 1.7302 C.3 1 <0> -0.1574 14 S1 -2.0339 -4.5006 -1.5528 S.3 1 <0> -0.6173 15 P1 -1.8150 -6.5952 -1.3095 P.3 1 <0> 2.1124 16 S2 -1.0512 -7.3225 -2.8459 S.2 1 <0> -1.0794 17 O5 -0.8636 -6.8920 -0.0451 O.3 1 <0> -0.6456 18 C9 0.5539 -6.7144 -0.0789 C.3 1 <0> 0.0601 19 O6 -3.2599 -7.2606 -1.0619 O.3 1 <0> -0.6323 20 C10 -4.4141 -6.9250 -1.8347 C.3 1 <0> 0.0515 21 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0821 22 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0683 23 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0673 24 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0718 25 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0698 26 H7 -3.4091 -2.1027 0.9134 H 1 <0> 0.1359 27 H8 -3.4261 -2.0931 -0.8665 H 1 <0> 0.1391 28 H9 -6.3046 -5.4585 1.4022 H 1 <0> 0.0789 29 H10 -6.0439 -6.3970 -0.0876 H 1 <0> 0.0752 30 H11 -6.6843 -7.8770 1.7960 H 1 <0> 0.0873 31 H12 -5.0290 -8.2270 1.2428 H 1 <0> 0.0741 32 H13 -5.2898 -7.2884 2.7326 H 1 <0> 0.0710 33 H14 0.9764 -6.9781 0.8906 H 1 <0> 0.1265 34 H15 0.9823 -7.3563 -0.8487 H 1 <0> 0.0893 35 H16 0.7843 -5.6732 -0.3046 H 1 <0> 0.0790 36 H17 -5.2683 -7.5029 -1.4818 H 1 <0> 0.1300 37 H18 -4.6261 -5.8611 -1.7278 H 1 <0> 0.0658 38 H19 -4.2284 -7.1549 -2.8838 H 1 <0> 0.0904 @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 4 5 2 10 4 6 1 11 6 7 1 12 6 26 1 13 6 27 1 14 7 8 1 15 7 9 1 16 7 14 1 17 9 10 2 18 9 11 1 19 11 12 1 20 12 13 1 21 12 28 1 22 12 29 1 23 13 30 1 24 13 31 1 25 13 32 1 26 14 15 1 27 15 16 2 28 15 17 1 29 15 19 1 30 17 18 1 31 18 33 1 32 18 34 1 33 18 35 1 34 19 20 1 35 20 36 1 36 20 37 1 37 20 38 1 @MOLECULE ZINC01530796 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7064 -0.4907 1.2416 C.3 1 <0> -0.1524 2 C2 -0.0063 0.0218 -0.0116 C.3 1 <0> -0.1107 3 C3 0.7857 -0.3913 -1.2537 C.3 1 <0> -0.0335 4 C4 0.8014 -1.9196 -1.3662 C.3 1 <0> -0.1232 5 C5 -0.6343 -2.4072 -1.5886 C.3 1 <0> -0.1453 6 C6 -1.2084 -1.7182 -2.7983 C.2 1 <0> 0.5233 7 O1 -2.0536 -2.2831 -3.4588 O.2 1 <0> -0.4999 8 N1 -0.8032 -0.4914 -3.1589 N.am 1 <0> -0.6745 9 C7 0.1344 0.1880 -2.4816 C.2 1 <0> 0.5317 10 O2 0.4637 1.2898 -2.8654 O.2 1 <0> -0.4846 11 C8 2.1986 0.1213 -1.1437 C.ar 1 <0> -0.0748 12 C9 3.2628 -0.7493 -1.2864 C.ar 1 <0> -0.1147 13 C10 4.5588 -0.2791 -1.1854 C.ar 1 <0> -0.1217 14 C11 4.7906 1.0618 -0.9423 C.ar 1 <0> -0.1136 15 C12 3.7263 1.9326 -0.8005 C.ar 1 <0> -0.1209 16 C13 2.4304 1.4631 -0.9057 C.ar 1 <0> -0.0837 17 H1 0.6985 -1.5807 1.2439 H 1 <0> 0.0609 18 H2 1.7367 -0.1349 1.2448 H 1 <0> 0.0648 19 H3 0.1918 -0.1218 2.1288 H 1 <0> 0.0628 20 H4 -1.0078 -0.4056 -0.0604 H 1 <0> 0.0737 21 H5 -0.0767 1.1088 0.0295 H 1 <0> 0.0770 22 H6 1.4241 -2.2181 -2.2094 H 1 <0> 0.0845 23 H7 1.1957 -2.3503 -0.4458 H 1 <0> 0.1046 24 H8 -0.6319 -3.4851 -1.7502 H 1 <0> 0.1191 25 H9 -1.2391 -2.1704 -0.7133 H 1 <0> 0.1160 26 H10 -1.2039 -0.0793 -3.9403 H 1 <0> 0.4137 27 H11 3.0817 -1.7969 -1.4763 H 1 <0> 0.1270 28 H12 5.3902 -0.9594 -1.2962 H 1 <0> 0.1239 29 H13 5.8031 1.4291 -0.8628 H 1 <0> 0.1226 30 H14 3.9074 2.9802 -0.6102 H 1 <0> 0.1237 31 H15 1.5990 2.1441 -0.7986 H 1 <0> 0.1241 @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 9 1 9 3 4 1 10 3 11 1 11 4 5 1 12 4 22 1 13 4 23 1 14 5 6 1 15 5 24 1 16 5 25 1 17 6 7 2 18 6 8 am 19 8 9 am 20 8 26 1 21 9 10 2 22 11 16 ar 23 11 12 ar 24 12 13 ar 25 12 27 1 26 13 14 ar 27 13 28 1 28 14 15 ar 29 14 29 1 30 15 16 ar 31 15 30 1 32 16 31 1 @MOLECULE ZINC01530788 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3808 0.0096 C.ar 1 <0> -0.0227 2 C2 1.1572 2.1060 0.0023 C.ar 1 <0> -0.1874 3 C3 2.3823 1.4503 -0.0111 C.ar 1 <0> 0.1875 4 C4 2.4047 0.0432 -0.0094 C.ar 1 <0> -0.2610 5 C5 1.2089 -0.6834 -0.0090 C.ar 1 <0> 0.2131 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.2606 7 O1 1.2315 -2.0400 -0.0196 O.3 1 <0> -0.2676 8 C7 -0.0308 -2.7098 -0.0184 C.3 1 <0> 0.0280 9 C8 0.1949 -4.2230 -0.0313 C.3 1 <0> 0.1147 10 C9 -1.1505 -4.9404 0.0957 C.3 1 <0> 0.0280 11 O2 -0.9315 -6.3486 0.2008 O.3 1 <0> -0.2677 12 C10 -2.0301 -7.1356 0.3211 C.ar 1 <0> 0.2132 13 C11 -3.2956 -6.5730 0.3328 C.ar 1 <0> -0.2606 14 C12 -4.4144 -7.3796 0.4590 C.ar 1 <0> -0.0226 15 C13 -4.2917 -8.7487 0.5790 C.ar 1 <0> -0.1876 16 C14 -3.0341 -9.3398 0.5722 C.ar 1 <0> 0.1878 17 C15 -1.8961 -8.5243 0.4288 C.ar 1 <0> -0.2612 18 C16 -0.5751 -9.1762 0.3966 C.2 1 <0> 0.4176 19 O3 0.4601 -8.5427 0.5028 O.2 1 <0> -0.4519 20 C17 -0.5810 -10.6429 0.2285 C.2 1 <0> -0.2882 21 C18 -1.7561 -11.2998 0.3782 C.2 1 <0> 0.0824 22 O4 -2.9017 -10.6741 0.6973 O.3 1 <0> -0.1983 23 C19 -1.7758 -12.7689 0.1952 C.2 1 <0> 0.5414 24 O5 -0.7455 -13.3637 -0.0850 O.co2 1 <0> -0.6443 25 O6 -2.8224 -13.3869 0.3243 O.co2 1 <0> -0.6528 26 O7 0.8220 -4.6007 -1.2585 O.3 1 <0> -0.5283 27 C20 3.7156 -0.6295 -0.0012 C.2 1 <0> 0.4169 28 O8 3.8304 -1.8224 -0.2206 O.2 1 <0> -0.4511 29 C21 4.8816 0.2285 0.2882 C.2 1 <0> -0.2897 30 C22 4.7100 1.5719 0.2626 C.2 1 <0> 0.0830 31 O9 3.5343 2.1475 -0.0275 O.3 1 <0> -0.1973 32 C23 5.8691 2.4410 0.5682 C.2 1 <0> 0.5413 33 O10 6.9526 1.9429 0.8365 O.co2 1 <0> -0.6442 34 O11 5.7425 3.6566 0.5523 O.co2 1 <0> -0.6527 35 H1 -0.9634 1.9004 0.0260 H 1 <0> 0.1361 36 H2 1.1238 3.1854 0.0066 H 1 <0> 0.1421 37 H3 -0.9265 -0.5555 0.0050 H 1 <0> 0.1329 38 H4 -0.5881 -2.4332 0.8766 H 1 <0> 0.0763 39 H5 -0.5971 -2.4194 -0.9033 H 1 <0> 0.0711 40 H6 0.8357 -4.5020 0.8051 H 1 <0> 0.1239 41 H7 -1.6687 -4.5859 0.9867 H 1 <0> 0.0766 42 H8 -1.7580 -4.7320 -0.7850 H 1 <0> 0.0708 43 H9 -3.4102 -5.5028 0.2436 H 1 <0> 0.1329 44 H10 -5.3967 -6.9306 0.4639 H 1 <0> 0.1361 45 H11 -5.1749 -9.3622 0.6789 H 1 <0> 0.1421 46 H12 0.3271 -11.1776 -0.0078 H 1 <0> 0.1664 47 H13 0.3067 -4.3823 -2.0471 H 1 <0> 0.3691 48 H14 5.8453 -0.2033 0.5146 H 1 <0> 0.1662 @BOND 1 1 6 ar 2 1 2 ar 3 1 35 1 4 2 3 ar 5 2 36 1 6 3 31 1 7 3 4 ar 8 4 5 ar 9 4 27 1 10 5 6 ar 11 5 7 1 12 6 37 1 13 7 8 1 14 8 9 1 15 8 38 1 16 8 39 1 17 9 10 1 18 9 26 1 19 9 40 1 20 10 11 1 21 10 41 1 22 10 42 1 23 11 12 1 24 12 17 ar 25 12 13 ar 26 13 14 ar 27 13 43 1 28 14 15 ar 29 14 44 1 30 15 16 ar 31 15 45 1 32 16 22 1 33 16 17 ar 34 17 18 1 35 18 19 2 36 18 20 1 37 20 21 2 38 20 46 1 39 21 22 1 40 21 23 1 41 23 24 2 42 23 25 1 43 26 47 1 44 27 28 2 45 27 29 1 46 29 30 2 47 29 48 1 48 30 31 1 49 30 32 1 50 32 33 2 51 32 34 1 @MOLECULE ZINC04042226 44 46 0 0 0 SMALL USER_CHARGES 6-[2-amino-2-(4-hydroxyphenyl)-acetyl]amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid @ATOM 1 C1 2.9779 4.2608 -2.9262 C.3 1 <0> -0.1441 2 C2 3.5894 5.2822 -3.8874 C.3 1 <0> -0.0024 3 C3 2.7556 5.4089 -5.1984 C.3 1 <0> 0.0465 4 H1 3.3547 5.9049 -5.9621 H 1 <0> 0.1117 5 N1 1.5449 6.1930 -4.9444 N.am 1 <0> -0.5388 6 C4 1.7118 7.3198 -4.0015 C.3 1 <0> 0.1285 7 H2 1.5214 8.3281 -4.3691 H 1 <0> 0.1722 8 S1 3.3746 7.0124 -3.2711 S.3 1 <0> -0.2931 9 C5 0.5817 6.6331 -3.2328 C.3 1 <0> 0.0632 10 H3 -0.3180 7.2429 -3.1495 H 1 <0> 0.1338 11 C6 0.4993 5.5961 -4.3252 C.2 1 <0> 0.5080 12 O1 -0.2052 4.6355 -4.5527 O.2 1 <0> -0.3684 13 N2 1.0096 6.0830 -1.9442 N.am 1 <0> -0.6720 14 C7 0.0949 5.5971 -1.0818 C.2 1 <0> 0.5014 15 O2 -1.0824 5.6153 -1.3725 O.2 1 <0> -0.5141 16 C8 0.5350 5.0313 0.2438 C.3 1 <0> 0.0747 17 H4 1.3322 5.6498 0.6562 H 1 <0> 0.1692 18 C9 1.0408 3.6254 0.0468 C.ar 1 <0> -0.1678 19 C10 2.4006 3.3846 -0.0230 C.ar 1 <0> -0.0617 20 C11 2.8668 2.0967 -0.2030 C.ar 1 <0> -0.1333 21 C12 1.9694 1.0446 -0.3139 C.ar 1 <0> 0.1544 22 C13 0.6054 1.2895 -0.2489 C.ar 1 <0> -0.1311 23 C14 0.1444 2.5785 -0.0634 C.ar 1 <0> -0.0848 24 O3 2.4255 -0.2232 -0.4916 O.3 1 <0> -0.4889 25 C15 2.3698 4.0344 -5.6812 C.2 1 <0> 0.4677 26 O4 1.5518 3.3874 -5.0712 O.co2 1 <0> -0.5965 27 C16 5.0570 4.9643 -4.1805 C.3 1 <0> -0.1225 28 H5 3.0712 3.2612 -3.3507 H 1 <0> 0.0916 29 H6 3.5026 4.3007 -1.9717 H 1 <0> 0.0536 30 H7 1.9242 4.4930 -2.7715 H 1 <0> 0.0702 31 H8 1.9512 6.0685 -1.7116 H 1 <0> 0.4193 32 H9 3.0988 4.2040 0.0638 H 1 <0> 0.1400 33 H10 3.9290 1.9091 -0.2571 H 1 <0> 0.1457 34 H11 -0.0953 0.4727 -0.3394 H 1 <0> 0.1437 35 H12 -0.9172 2.7692 -0.0086 H 1 <0> 0.1278 36 H13 2.5827 -0.7038 0.3327 H 1 <0> 0.4005 37 H14 -1.3562 4.4493 0.8122 H 1 <0> 0.4425 38 H15 -0.3192 4.7016 2.0877 H 1 <0> 0.4452 39 H16 5.4876 5.7619 -4.7859 H 1 <0> 0.0738 40 H17 5.6057 4.8837 -3.2422 H 1 <0> 0.0645 41 H18 5.1232 4.0208 -4.7223 H 1 <0> 0.0877 42 N3 -0.6093 5.0411 1.1722 N.4 1 <0> -0.6261 43 H19 -0.9591 6.0018 1.2665 H 1 <0> 0.4454 44 O5 2.9349 3.5290 -6.7889 O.co2 1 <0> -0.7369 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 1 6 2 3 1 7 2 27 1 8 3 4 1 9 3 5 1 10 3 25 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 31 1 22 14 15 2 23 14 16 1 24 16 17 1 25 16 18 1 26 16 42 1 27 18 23 ar 28 18 19 ar 29 19 20 ar 30 19 32 1 31 20 21 ar 32 20 33 1 33 21 22 ar 34 21 24 1 35 22 23 ar 36 22 34 1 37 23 35 1 38 24 36 1 39 25 26 2 40 25 44 1 41 27 39 1 42 27 40 1 43 27 41 1 44 37 42 1 45 38 42 1 46 42 43 1 @MOLECULE ZINC01530776 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.2069 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3527 3 O1 0.0202 -0.6134 1.0444 O.2 1 <0> -0.4575 4 C3 -0.0002 -0.7505 -1.3071 C.3 1 <0> -0.1724 5 C4 0.0229 -2.2561 -1.0359 C.3 1 <0> -0.1077 6 C5 0.0206 -3.0139 -2.3650 C.3 1 <0> -0.1325 7 C6 0.0437 -4.5194 -2.0937 C.3 1 <0> 0.1147 8 N1 0.0415 -5.2450 -3.3664 N.am 1 <0> -0.5486 9 C7 -1.1337 -5.5854 -3.9353 C.2 1 <0> 0.5953 10 O2 -2.1864 -5.2924 -3.3972 O.2 1 <0> -0.5117 11 C8 -1.1290 -6.2844 -5.1616 C.2 1 <0> -0.1560 12 C9 0.0864 -6.6052 -5.7531 C.2 1 <0> 0.3173 13 N2 -0.1849 -7.2556 -6.8875 N.2 1 <0> -0.4992 14 C10 -1.4805 -7.3600 -7.0398 C.2 1 <0> 0.2676 15 N3 -2.1087 -6.7761 -6.0007 N.pl3 1 <0> -0.4124 16 C11 -3.5567 -6.6819 -5.7990 C.3 1 <0> 0.0685 17 N4 1.2590 -6.2277 -5.1190 N.am 1 <0> -0.5113 18 C12 1.2102 -5.5570 -3.9526 C.2 1 <0> 0.7070 19 O3 2.2497 -5.2297 -3.4131 O.2 1 <0> -0.5305 20 C13 2.5540 -6.5541 -5.7213 C.3 1 <0> 0.0891 21 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0958 22 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0846 23 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0847 24 H4 -0.8991 -0.4962 -1.8688 H 1 <0> 0.0990 25 H5 0.8807 -0.4720 -1.8857 H 1 <0> 0.0999 26 H6 0.9218 -2.5103 -0.4742 H 1 <0> 0.0738 27 H7 -0.8579 -2.5345 -0.4573 H 1 <0> 0.0729 28 H8 -0.8783 -2.7596 -2.9267 H 1 <0> 0.0694 29 H9 0.9015 -2.7354 -2.9435 H 1 <0> 0.0714 30 H10 0.9426 -4.7737 -1.5321 H 1 <0> 0.1043 31 H11 -0.8371 -4.7979 -1.5152 H 1 <0> 0.1025 32 H12 -1.9718 -7.8409 -7.8727 H 1 <0> 0.2314 33 H13 -3.9285 -5.7655 -6.2575 H 1 <0> 0.0876 34 H14 -4.0442 -7.5417 -6.2585 H 1 <0> 0.0984 35 H15 -3.7747 -6.6683 -4.7311 H 1 <0> 0.1006 36 H16 2.8632 -5.7425 -6.3800 H 1 <0> 0.0729 37 H17 3.2972 -6.6872 -4.9352 H 1 <0> 0.0934 38 H18 2.4651 -7.4754 -6.2970 H 1 <0> 0.0921 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 24 1 9 4 25 1 10 5 6 1 11 5 26 1 12 5 27 1 13 6 7 1 14 6 28 1 15 6 29 1 16 7 8 1 17 7 30 1 18 7 31 1 19 8 18 am 20 8 9 am 21 9 10 2 22 9 11 1 23 11 15 1 24 11 12 2 25 12 13 1 26 12 17 1 27 13 14 2 28 14 15 1 29 14 32 1 30 15 16 1 31 16 33 1 32 16 34 1 33 16 35 1 34 17 18 am 35 17 20 1 36 18 19 2 37 20 36 1 38 20 37 1 39 20 38 1 @MOLECULE ZINC01530775 51 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3924 0.0097 C.ar 1 <0> -0.0145 2 C2 1.1675 2.0955 0.0022 C.ar 1 <0> -0.1494 3 C3 2.3802 1.4171 -0.0135 C.ar 1 <0> 0.2053 4 C4 2.4031 0.0276 -0.0217 C.ar 1 <0> -0.2123 5 C5 1.2228 -0.6824 -0.0138 C.ar 1 <0> -0.0111 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.2020 7 C7 -1.2662 -0.7620 0.0105 C.cat 1 <0> 0.6035 8 N1 -1.2462 -2.0942 0.0032 N.pl3 1 <0> -0.7664 9 N2 -2.4299 -0.1132 0.0256 N.pl3 1 <0> -0.7643 10 O1 3.5453 2.1133 -0.0214 O.3 1 <0> -0.2957 11 C8 4.7553 1.3532 -0.0374 C.3 1 <0> 0.0514 12 C9 5.9545 2.3033 -0.0443 C.3 1 <0> -0.1221 13 C10 7.2499 1.4894 -0.0615 C.3 1 <0> -0.1133 14 C11 8.4491 2.4396 -0.0683 C.3 1 <0> -0.1221 15 C12 9.7445 1.6257 -0.0855 C.3 1 <0> 0.0514 16 O2 10.8646 2.5131 -0.0919 O.3 1 <0> -0.2957 17 C13 12.0985 1.9479 -0.1072 C.ar 1 <0> 0.2053 18 C14 12.2269 0.5642 -0.1216 C.ar 1 <0> -0.2124 19 C15 13.4774 -0.0130 -0.1367 C.ar 1 <0> -0.0111 20 C16 14.6171 0.7942 -0.1379 C.ar 1 <0> -0.2020 21 C17 14.4841 2.1844 -0.1239 C.ar 1 <0> -0.0146 22 C18 13.2303 2.7544 -0.1141 C.ar 1 <0> -0.1493 23 C19 15.9604 0.1789 -0.1536 C.cat 1 <0> 0.6035 24 N3 17.0466 0.9505 -0.1548 N.pl3 1 <0> -0.7642 25 N4 16.0854 -1.1476 -0.1666 N.pl3 1 <0> -0.7664 26 H1 -0.9589 1.9203 0.0260 H 1 <0> 0.1455 27 H2 1.1536 3.1754 0.0081 H 1 <0> 0.1574 28 H3 3.3474 -0.4962 -0.0346 H 1 <0> 0.1509 29 H4 1.2413 -1.7622 -0.0204 H 1 <0> 0.1404 30 H5 -0.3991 -2.5665 -0.0077 H 1 <0> 0.4422 31 H6 -2.4445 0.8567 0.0309 H 1 <0> 0.4437 32 H7 -3.2626 -0.6108 0.0312 H 1 <0> 0.4338 33 H8 4.7984 0.7200 0.8488 H 1 <0> 0.0738 34 H9 4.7807 0.7296 -0.9311 H 1 <0> 0.0738 35 H10 5.9113 2.9365 -0.9305 H 1 <0> 0.0832 36 H11 5.9290 2.9269 0.8494 H 1 <0> 0.0832 37 H12 7.2930 0.8563 0.8247 H 1 <0> 0.0727 38 H13 7.2753 0.8658 -0.9551 H 1 <0> 0.0727 39 H14 8.4060 3.0727 -0.9545 H 1 <0> 0.0832 40 H15 8.4236 3.0632 0.8253 H 1 <0> 0.0832 41 H16 9.7877 0.9925 0.8007 H 1 <0> 0.0738 42 H17 9.7700 1.0021 -0.9792 H 1 <0> 0.0738 43 H18 11.3451 -0.0593 -0.1207 H 1 <0> 0.1509 44 H19 13.5764 -1.0884 -0.1472 H 1 <0> 0.1404 45 H20 15.3632 2.8117 -0.1244 H 1 <0> 0.1455 46 H21 13.1265 3.8294 -0.1073 H 1 <0> 0.1574 47 H22 16.9556 1.9162 -0.1453 H 1 <0> 0.4437 48 H23 15.2946 -1.7093 -0.1657 H 1 <0> 0.4422 49 H24 16.9672 -1.5515 -0.1768 H 1 <0> 0.4336 50 H25 -2.0789 -2.5918 0.0088 H 1 <0> 0.4337 51 H26 17.9285 0.5466 -0.1650 H 1 <0> 0.4338 @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 10 1 8 4 5 ar 9 4 28 1 10 5 6 ar 11 5 29 1 12 6 7 1 13 7 8 2 14 7 9 1 15 8 30 1 16 8 50 1 17 9 31 1 18 9 32 1 19 10 11 1 20 11 12 1 21 11 33 1 22 11 34 1 23 12 13 1 24 12 35 1 25 12 36 1 26 13 14 1 27 13 37 1 28 13 38 1 29 14 15 1 30 14 39 1 31 14 40 1 32 15 16 1 33 15 41 1 34 15 42 1 35 16 17 1 36 17 22 ar 37 17 18 ar 38 18 19 ar 39 18 43 1 40 19 20 ar 41 19 44 1 42 20 21 ar 43 20 23 1 44 21 22 ar 45 21 45 1 46 22 46 1 47 23 24 2 48 23 25 1 49 24 47 1 50 24 51 1 51 25 48 1 52 25 49 1 @MOLECULE ZINC01530772 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1542 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1164 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.0659 4 C4 -1.4400 -2.0487 0.0322 C.2 1 <0> 0.5078 5 O1 -0.9787 -2.7736 0.8874 O.2 1 <0> -0.4432 6 N1 -2.0680 -2.4211 -1.1019 N.am 1 <0> -0.5882 7 C5 -2.4451 -1.3489 -1.8101 C.2 1 <0> 0.6471 8 O2 -3.0305 -1.4115 -2.8725 O.2 1 <0> -0.4698 9 O3 -2.1029 -0.1972 -1.2117 O.3 1 <0> -0.2920 10 C6 -2.3047 -3.8097 -1.5044 C.3 1 <0> 0.0860 11 C7 -2.1999 0.0241 1.2138 C.3 1 <0> -0.1495 12 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0679 13 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0661 14 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0658 15 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0782 16 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0988 17 H6 -3.2638 -4.1441 -1.1090 H 1 <0> 0.0798 18 H7 -2.3174 -3.8755 -2.5923 H 1 <0> 0.0954 19 H8 -1.5091 -4.4426 -1.1114 H 1 <0> 0.0934 20 H9 -2.2240 1.1123 1.1559 H 1 <0> 0.0945 21 H10 -3.2189 -0.3628 1.2059 H 1 <0> 0.0716 22 H11 -1.7030 -0.2799 2.1351 H 1 <0> 0.0949 @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 9 1 9 3 4 1 10 3 11 1 11 4 5 2 12 4 6 am 13 6 7 am 14 6 10 1 15 7 8 2 16 7 9 1 17 10 17 1 18 10 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE ZINC01530769 55 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2497 -0.9201 2.1813 C.3 1 <0> -0.1453 2 C2 0.5752 -2.1709 1.3624 C.3 1 <0> -0.1187 3 C3 1.1310 -1.7633 0.0222 C.2 1 <0> 0.4398 4 O1 1.2541 -0.5926 -0.2500 O.2 1 <0> -0.4641 5 O2 1.4892 -2.7009 -0.8691 O.3 1 <0> -0.3388 6 C4 1.8875 -2.2465 -2.1640 C.3 1 <0> 0.1901 7 C5 2.5554 -3.3941 -2.9241 C.3 1 <0> -0.0738 8 C6 1.6337 -4.5862 -2.9452 C.ar 1 <0> -0.0940 9 C7 1.1630 -5.1170 -1.7588 C.ar 1 <0> -0.1094 10 C8 0.3176 -6.2105 -1.7782 C.ar 1 <0> -0.1164 11 C9 -0.0575 -6.7729 -2.9840 C.ar 1 <0> -0.1182 12 C10 0.4125 -6.2415 -4.1704 C.ar 1 <0> -0.1218 13 C11 1.2545 -5.1454 -4.1512 C.ar 1 <0> -0.1344 14 C12 2.8619 -1.1061 -2.0185 C.ar 1 <0> -0.0993 15 C13 2.9194 -0.1187 -2.9842 C.ar 1 <0> -0.1109 16 C14 3.8132 0.9274 -2.8507 C.ar 1 <0> -0.1141 17 C15 4.6491 0.9863 -1.7513 C.ar 1 <0> -0.1070 18 C16 4.5908 -0.0006 -0.7851 C.ar 1 <0> -0.1083 19 C17 3.6941 -1.0444 -0.9164 C.ar 1 <0> -0.0955 20 C18 0.6568 -1.7701 -2.9382 C.3 1 <0> -0.1300 21 H1 0.9314 -1.5798 -3.9757 H 1 <0> 0.1103 22 C19 0.1243 -0.4820 -2.3071 C.3 1 <0> -0.1915 23 C20 -0.4269 -2.8489 -2.8872 C.3 1 <0> -0.0347 24 N1 -1.6302 -2.3673 -3.5786 N.4 1 <0> -0.3862 25 C21 -1.3318 -2.1743 -5.0040 C.3 1 <0> -0.0538 26 C22 -2.7072 -3.3558 -3.4332 C.3 1 <0> -0.0471 27 H2 1.1577 -0.3350 2.3272 H 1 <0> 0.0678 28 H3 -0.4881 -0.3194 1.6494 H 1 <0> 0.0624 29 H4 -0.1522 -1.2149 3.1506 H 1 <0> 0.0742 30 H5 1.3130 -2.7716 1.8942 H 1 <0> 0.1085 31 H6 -0.3328 -2.7560 1.2165 H 1 <0> 0.1014 32 H7 2.7656 -3.0792 -3.9462 H 1 <0> 0.1002 33 H8 3.4877 -3.6644 -2.4281 H 1 <0> 0.1010 34 H9 1.4560 -4.6776 -0.8168 H 1 <0> 0.1441 35 H10 -0.0496 -6.6257 -0.8513 H 1 <0> 0.1283 36 H11 -0.7174 -7.6277 -2.9991 H 1 <0> 0.1273 37 H12 0.1198 -6.6811 -5.1125 H 1 <0> 0.1277 38 H13 1.6188 -4.7279 -5.0783 H 1 <0> 0.1268 39 H14 2.2664 -0.1647 -3.8432 H 1 <0> 0.1177 40 H15 3.8587 1.6985 -3.6055 H 1 <0> 0.1259 41 H16 5.3478 1.8032 -1.6473 H 1 <0> 0.1264 42 H17 5.2441 0.0452 0.0737 H 1 <0> 0.1255 43 H18 3.6460 -1.8135 -0.1597 H 1 <0> 0.1155 44 H19 -0.5336 -0.7305 -1.4743 H 1 <0> 0.0596 45 H20 0.9595 0.1170 -1.9442 H 1 <0> 0.1305 46 H21 -0.4324 0.0850 -3.0532 H 1 <0> 0.0541 47 H22 -0.0636 -3.7524 -3.3769 H 1 <0> 0.1568 48 H23 -0.6695 -3.0714 -1.8481 H 1 <0> 0.1290 49 H24 -2.2007 -1.7445 -5.5022 H 1 <0> 0.1259 50 H25 -0.4820 -1.4998 -5.1092 H 1 <0> 0.1219 51 H26 -1.0911 -3.1355 -5.4581 H 1 <0> 0.1236 52 H27 -2.9286 -3.4989 -2.3756 H 1 <0> 0.1215 53 H28 -3.6000 -2.9984 -3.9463 H 1 <0> 0.1257 54 H29 -2.3919 -4.3034 -3.8700 H 1 <0> 0.1224 55 H30 -1.9220 -1.4901 -3.1743 H 1 <0> 0.4217 @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 5 1 10 5 6 1 11 6 7 1 12 6 14 1 13 6 20 1 14 7 8 1 15 7 32 1 16 7 33 1 17 8 13 ar 18 8 9 ar 19 9 10 ar 20 9 34 1 21 10 11 ar 22 10 35 1 23 11 12 ar 24 11 36 1 25 12 13 ar 26 12 37 1 27 13 38 1 28 14 19 ar 29 14 15 ar 30 15 16 ar 31 15 39 1 32 16 17 ar 33 16 40 1 34 17 18 ar 35 17 41 1 36 18 19 ar 37 18 42 1 38 19 43 1 39 20 21 1 40 20 22 1 41 20 23 1 42 22 44 1 43 22 45 1 44 22 46 1 45 23 24 1 46 23 47 1 47 23 48 1 48 24 25 1 49 24 26 1 50 24 55 1 51 25 49 1 52 25 50 1 53 25 51 1 54 26 52 1 55 26 53 1 56 26 54 1 @MOLECULE ZINC01530768 55 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1834 1.1702 -0.0461 C.3 1 <0> -0.1448 2 C2 0.0499 -0.3400 0.0293 C.3 1 <0> -0.1231 3 C3 0.7693 -0.7998 -1.2125 C.2 1 <0> 0.4555 4 O1 1.0652 -0.0015 -2.0698 O.2 1 <0> -0.4930 5 O2 1.0815 -2.0962 -1.3661 O.3 1 <0> -0.3340 6 C4 1.7634 -2.4614 -2.5677 C.3 1 <0> 0.1920 7 C5 2.1469 -3.9413 -2.5069 C.3 1 <0> -0.0714 8 C6 0.8974 -4.7835 -2.4858 C.ar 1 <0> -0.0937 9 C7 0.3101 -5.1188 -1.2802 C.ar 1 <0> -0.1015 10 C8 -0.8361 -5.8914 -1.2608 C.ar 1 <0> -0.1205 11 C9 -1.3951 -6.3283 -2.4472 C.ar 1 <0> -0.1120 12 C10 -0.8083 -5.9923 -3.6529 C.ar 1 <0> -0.1181 13 C11 0.3354 -5.2161 -3.6724 C.ar 1 <0> -0.1044 14 C12 0.8593 -2.2249 -3.7500 C.ar 1 <0> -0.1014 15 C13 1.2573 -2.6182 -5.0140 C.ar 1 <0> -0.1175 16 C14 0.4281 -2.4013 -6.0985 C.ar 1 <0> -0.1172 17 C15 -0.7994 -1.7915 -5.9189 C.ar 1 <0> -0.1053 18 C16 -1.1978 -1.3990 -4.6548 C.ar 1 <0> -0.1118 19 C17 -0.3704 -1.6198 -3.5696 C.ar 1 <0> -0.0887 20 C18 3.0278 -1.6125 -2.7147 C.3 1 <0> -0.1579 21 H1 2.7562 -0.5571 -2.7375 H 1 <0> 0.1373 22 C19 3.7427 -1.9834 -4.0155 C.3 1 <0> -0.1775 23 C20 3.9584 -1.8741 -1.5288 C.3 1 <0> -0.0122 24 N1 5.1160 -0.9730 -1.6066 N.4 1 <0> -0.3860 25 C21 4.6663 0.4165 -1.4486 C.3 1 <0> -0.0551 26 C22 6.0673 -1.3044 -0.5375 C.3 1 <0> -0.0481 27 H2 0.7757 1.6827 -0.1211 H 1 <0> 0.0620 28 H3 -0.7883 1.4011 -0.9230 H 1 <0> 0.0677 29 H4 -0.7038 1.5028 0.8520 H 1 <0> 0.0762 30 H5 0.6547 -0.5709 0.9061 H 1 <0> 0.1067 31 H6 -0.9092 -0.8525 0.1042 H 1 <0> 0.1112 32 H7 2.7436 -4.1983 -3.3821 H 1 <0> 0.1013 33 H8 2.7271 -4.1294 -1.6035 H 1 <0> 0.0852 34 H9 0.7469 -4.7774 -0.3533 H 1 <0> 0.1197 35 H10 -1.2945 -6.1539 -0.3189 H 1 <0> 0.1232 36 H11 -2.2902 -6.9325 -2.4321 H 1 <0> 0.1233 37 H12 -1.2450 -6.3340 -4.5797 H 1 <0> 0.1223 38 H13 0.7917 -4.9505 -4.6145 H 1 <0> 0.1199 39 H14 2.2164 -3.0947 -5.1543 H 1 <0> 0.1289 40 H15 0.7393 -2.7080 -7.0862 H 1 <0> 0.1274 41 H16 -1.4470 -1.6214 -6.7663 H 1 <0> 0.1266 42 H17 -2.1567 -0.9222 -4.5145 H 1 <0> 0.1244 43 H18 -0.6833 -1.3165 -2.5814 H 1 <0> 0.1099 44 H19 3.8728 -3.0646 -4.0631 H 1 <0> 0.0801 45 H20 3.1462 -1.6515 -4.8653 H 1 <0> 0.1000 46 H21 4.7184 -1.4985 -4.0449 H 1 <0> 0.0555 47 H22 3.4202 -1.6946 -0.5981 H 1 <0> 0.1298 48 H23 4.3007 -2.9086 -1.5568 H 1 <0> 0.1365 49 H24 5.5252 1.0852 -1.5064 H 1 <0> 0.1272 50 H25 3.9604 0.6624 -2.2420 H 1 <0> 0.1266 51 H26 4.1796 0.5331 -0.4803 H 1 <0> 0.1209 52 H27 6.4009 -2.3354 -0.6547 H 1 <0> 0.1245 53 H28 6.9262 -0.6358 -0.5952 H 1 <0> 0.1264 54 H29 5.5806 -1.1879 0.4309 H 1 <0> 0.1222 55 H30 5.5665 -1.0809 -2.5030 H 1 <0> 0.4248 @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 5 1 10 5 6 1 11 6 7 1 12 6 14 1 13 6 20 1 14 7 8 1 15 7 32 1 16 7 33 1 17 8 13 ar 18 8 9 ar 19 9 10 ar 20 9 34 1 21 10 11 ar 22 10 35 1 23 11 12 ar 24 11 36 1 25 12 13 ar 26 12 37 1 27 13 38 1 28 14 19 ar 29 14 15 ar 30 15 16 ar 31 15 39 1 32 16 17 ar 33 16 40 1 34 17 18 ar 35 17 41 1 36 18 19 ar 37 18 42 1 38 19 43 1 39 20 21 1 40 20 22 1 41 20 23 1 42 22 44 1 43 22 45 1 44 22 46 1 45 23 24 1 46 23 47 1 47 23 48 1 48 24 25 1 49 24 26 1 50 24 55 1 51 25 49 1 52 25 50 1 53 25 51 1 54 26 52 1 55 26 53 1 56 26 54 1 @MOLECULE ZINC01530767 55 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.1521 -3.8097 1.7934 C.3 1 <0> -0.1443 2 C2 0.4952 -2.8346 0.8143 C.3 1 <0> -0.1272 3 C3 1.2063 -2.8998 -0.5128 C.2 1 <0> 0.4630 4 O1 2.1425 -3.6493 -0.6603 O.2 1 <0> -0.5073 5 O2 0.7997 -2.1253 -1.5309 O.3 1 <0> -0.3198 6 C4 1.6066 -2.1276 -2.7102 C.3 1 <0> 0.1930 7 C5 1.8664 -3.5706 -3.1476 C.3 1 <0> -0.1361 8 C6 0.5656 -4.2144 -3.5533 C.ar 1 <0> -0.0862 9 C7 -0.2011 -4.8762 -2.6125 C.ar 1 <0> -0.1142 10 C8 -1.3942 -5.4667 -2.9846 C.ar 1 <0> -0.1169 11 C9 -1.8210 -5.3951 -4.2974 C.ar 1 <0> -0.1127 12 C10 -1.0548 -4.7325 -5.2381 C.ar 1 <0> -0.1143 13 C11 0.1363 -4.1383 -4.8651 C.ar 1 <0> -0.1012 14 C12 0.8890 -1.3904 -3.8114 C.ar 1 <0> -0.0875 15 C13 1.6125 -0.7266 -4.7844 C.ar 1 <0> -0.1148 16 C14 0.9542 -0.0503 -5.7944 C.ar 1 <0> -0.1172 17 C15 -0.4276 -0.0382 -5.8317 C.ar 1 <0> -0.1038 18 C16 -1.1511 -0.7027 -4.8592 C.ar 1 <0> -0.1137 19 C17 -0.4928 -1.3826 -3.8516 C.ar 1 <0> -0.0751 20 C18 2.9395 -1.4357 -2.4176 C.3 1 <0> -0.1419 21 H1 3.5114 -1.3435 -3.3409 H 1 <0> 0.1134 22 C19 2.6755 -0.0437 -1.8401 C.3 1 <0> -0.1642 23 C20 3.7335 -2.2651 -1.4064 C.3 1 <0> -0.0202 24 N1 5.0884 -1.7126 -1.2763 N.4 1 <0> -0.3920 25 C21 5.8011 -2.4121 -0.1989 C.3 1 <0> -0.0433 26 C22 5.8141 -1.8924 -2.5408 C.3 1 <0> -0.0544 27 H2 1.0873 -4.8226 1.3959 H 1 <0> 0.0687 28 H3 2.1992 -3.5387 1.9285 H 1 <0> 0.0603 29 H4 0.6378 -3.7625 2.7532 H 1 <0> 0.0776 30 H5 -0.5519 -3.1056 0.6791 H 1 <0> 0.1148 31 H6 0.5600 -1.8217 1.2118 H 1 <0> 0.1104 32 H7 2.5536 -3.5757 -3.9936 H 1 <0> 0.0851 33 H8 2.3049 -4.1278 -2.3199 H 1 <0> 0.1301 34 H9 0.1324 -4.9321 -1.5867 H 1 <0> 0.1110 35 H10 -1.9928 -5.9843 -2.2496 H 1 <0> 0.1231 36 H11 -2.7529 -5.8570 -4.5883 H 1 <0> 0.1246 37 H12 -1.3881 -4.6768 -6.2639 H 1 <0> 0.1233 38 H13 0.7331 -3.6174 -5.5993 H 1 <0> 0.1170 39 H14 2.6921 -0.7361 -4.7553 H 1 <0> 0.1176 40 H15 1.5195 0.4689 -6.5543 H 1 <0> 0.1273 41 H16 -0.9419 0.4908 -6.6204 H 1 <0> 0.1274 42 H17 -2.2306 -0.6930 -4.8881 H 1 <0> 0.1271 43 H18 -1.0580 -1.9049 -3.0938 H 1 <0> 0.1255 44 H19 2.0320 -0.1296 -0.9645 H 1 <0> 0.0758 45 H20 3.6211 0.4157 -1.5525 H 1 <0> 0.0555 46 H21 2.1851 0.5746 -2.5920 H 1 <0> 0.0898 47 H22 3.2337 -2.2335 -0.4383 H 1 <0> 0.1400 48 H23 3.7937 -3.2975 -1.7508 H 1 <0> 0.1522 49 H24 6.7735 -1.9449 -0.0433 H 1 <0> 0.1233 50 H25 5.2183 -2.3530 0.7203 H 1 <0> 0.1207 51 H26 5.9402 -3.4575 -0.4743 H 1 <0> 0.1230 52 H27 5.2853 -1.3734 -3.3402 H 1 <0> 0.1199 53 H28 6.8195 -1.4825 -2.4442 H 1 <0> 0.1249 54 H29 5.8761 -2.9549 -2.7762 H 1 <0> 0.1236 55 H30 5.0311 -0.7291 -1.0584 H 1 <0> 0.4193 @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 5 1 10 5 6 1 11 6 7 1 12 6 14 1 13 6 20 1 14 7 8 1 15 7 32 1 16 7 33 1 17 8 13 ar 18 8 9 ar 19 9 10 ar 20 9 34 1 21 10 11 ar 22 10 35 1 23 11 12 ar 24 11 36 1 25 12 13 ar 26 12 37 1 27 13 38 1 28 14 19 ar 29 14 15 ar 30 15 16 ar 31 15 39 1 32 16 17 ar 33 16 40 1 34 17 18 ar 35 17 41 1 36 18 19 ar 37 18 42 1 38 19 43 1 39 20 21 1 40 20 22 1 41 20 23 1 42 22 44 1 43 22 45 1 44 22 46 1 45 23 24 1 46 23 47 1 47 23 48 1 48 24 25 1 49 24 26 1 50 24 55 1 51 25 49 1 52 25 50 1 53 25 51 1 54 26 52 1 55 26 53 1 56 26 54 1 @MOLECULE ZINC01530764 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0475 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.5102 3 C2 0.6897 -0.4778 -1.2066 C.3 1 <0> -0.0107 4 C3 0.7104 -2.0077 -1.2150 C.3 1 <0> -0.1496 5 C4 1.4265 -2.5011 -2.4738 C.3 1 <0> -0.1234 6 C5 1.4473 -4.0309 -2.4822 C.3 1 <0> 0.0011 7 C6 0.0390 -4.5446 -2.5676 C.ar 1 <0> -0.0694 8 C7 -0.4233 -5.4031 -1.5868 C.ar 1 <0> -0.1191 9 C8 -1.7126 -5.8988 -1.6416 C.ar 1 <0> -0.1121 10 C9 -2.5517 -5.5399 -2.6817 C.ar 1 <0> -0.1165 11 C10 -2.1059 -4.6837 -3.6643 C.ar 1 <0> -0.1046 12 C11 -0.8014 -4.1718 -3.6132 C.ar 1 <0> -0.0511 13 C12 -0.3612 -3.2467 -4.6596 C.2 1 <0> -0.1094 14 C13 0.8189 -3.2253 -5.2369 C.2 1 <0> -0.0908 15 C14 1.9404 -4.1242 -4.9540 C.ar 1 <0> -0.0562 16 C15 2.2558 -4.5086 -3.6537 C.ar 1 <0> -0.0693 17 C16 3.3317 -5.3483 -3.4277 C.ar 1 <0> -0.1158 18 C17 4.0907 -5.8132 -4.4853 C.ar 1 <0> -0.1094 19 C18 3.7789 -5.4419 -5.7814 C.ar 1 <0> -0.1149 20 C19 2.7125 -4.6034 -6.0219 C.ar 1 <0> -0.1027 21 H1 1.0047 1.8421 0.0024 H 1 <0> 0.1234 22 H2 -0.5450 1.8259 -0.8730 H 1 <0> 0.1232 23 H3 -0.5280 1.8163 0.9069 H 1 <0> 0.1262 24 H4 0.4901 -0.3383 0.8195 H 1 <0> 0.4300 25 H5 0.1625 -0.1167 -2.0897 H 1 <0> 0.1310 26 H6 1.7123 -0.1005 -1.2143 H 1 <0> 0.1317 27 H7 1.2376 -2.3687 -0.3319 H 1 <0> 0.0865 28 H8 -0.3122 -2.3849 -1.2073 H 1 <0> 0.0894 29 H9 0.8994 -2.1400 -3.3569 H 1 <0> 0.0938 30 H10 2.4491 -2.1238 -2.4816 H 1 <0> 0.0777 31 H11 1.9046 -4.3891 -1.5599 H 1 <0> 0.0894 32 H12 0.2271 -5.6882 -0.7731 H 1 <0> 0.1230 33 H13 -2.0656 -6.5680 -0.8709 H 1 <0> 0.1260 34 H14 -3.5572 -5.9319 -2.7234 H 1 <0> 0.1272 35 H15 -2.7625 -4.4057 -4.4754 H 1 <0> 0.1263 36 H16 -1.0777 -2.5092 -4.9898 H 1 <0> 0.1189 37 H17 0.9774 -2.4717 -5.9941 H 1 <0> 0.1209 38 H18 3.5800 -5.6428 -2.4187 H 1 <0> 0.1237 39 H19 4.9291 -6.4683 -4.2996 H 1 <0> 0.1274 40 H20 4.3720 -5.8100 -6.6055 H 1 <0> 0.1285 41 H21 2.4710 -4.3143 -7.0341 H 1 <0> 0.1273 42 H22 -0.9445 -0.3533 0.0092 H 1 <0> 0.4302 @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 42 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 16 1 18 6 7 1 19 6 31 1 20 7 12 ar 21 7 8 ar 22 8 9 ar 23 8 32 1 24 9 10 ar 25 9 33 1 26 10 11 ar 27 10 34 1 28 11 12 ar 29 11 35 1 30 12 13 1 31 13 14 2 32 13 36 1 33 14 15 1 34 14 37 1 35 15 20 ar 36 15 16 ar 37 16 17 ar 38 17 18 ar 39 17 38 1 40 18 19 ar 41 18 39 1 42 19 20 ar 43 19 40 1 44 20 41 1 @MOLECULE ZINC01530763 55 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5966 -1.9615 2.0627 C.3 1 <0> -0.1469 2 C2 0.1556 -2.8283 0.8816 C.3 1 <0> -0.1268 3 C3 1.0741 -2.5878 -0.2886 C.2 1 <0> 0.4641 4 O1 1.9878 -1.8035 -0.1883 O.2 1 <0> -0.5148 5 O2 0.8773 -3.2448 -1.4425 O.3 1 <0> -0.3112 6 C4 1.6451 -2.8197 -2.5702 C.3 1 <0> 0.1731 7 C5 1.4719 -3.8228 -3.7125 C.3 1 <0> -0.0637 8 C6 0.0110 -3.9351 -4.0652 C.ar 1 <0> -0.0874 9 C7 -0.8865 -4.4368 -3.1413 C.ar 1 <0> -0.1049 10 C8 -2.2265 -4.5398 -3.4648 C.ar 1 <0> -0.1142 11 C9 -2.6690 -4.1407 -4.7121 C.ar 1 <0> -0.1135 12 C10 -1.7717 -3.6382 -5.6357 C.ar 1 <0> -0.1164 13 C11 -0.4323 -3.5311 -5.3106 C.ar 1 <0> -0.1223 14 C12 3.1003 -2.7416 -2.1866 C.ar 1 <0> -0.1594 15 C13 4.0227 -2.2227 -3.0759 C.ar 1 <0> -0.1511 16 C14 5.3576 -2.1511 -2.7240 C.ar 1 <0> -0.1287 17 C15 5.7700 -2.5980 -1.4826 C.ar 1 <0> -0.0969 18 C16 4.8476 -3.1161 -0.5930 C.ar 1 <0> -0.1151 19 C17 3.5120 -3.1838 -0.9433 C.ar 1 <0> -0.0655 20 C18 1.1629 -1.4407 -3.0249 C.3 1 <0> -0.1243 21 H1 1.6617 -1.1700 -3.9555 H 1 <0> 0.1071 22 C19 -0.3501 -1.4780 -3.2494 C.3 1 <0> -0.1865 23 C20 1.4935 -0.4044 -1.9489 C.3 1 <0> -0.0507 24 N1 2.9462 -0.1909 -1.9047 N.4 1 <0> -0.3816 25 C21 3.4193 0.2334 -3.2291 C.3 1 <0> -0.0690 26 C22 3.2582 0.8503 -0.9165 C.3 1 <0> -0.0437 27 H2 1.6175 -2.2212 2.3428 H 1 <0> 0.0676 28 H3 0.5543 -0.9103 1.7777 H 1 <0> 0.0629 29 H4 -0.0678 -2.1355 2.9091 H 1 <0> 0.0805 30 H5 0.1979 -3.8795 1.1666 H 1 <0> 0.1178 31 H6 -0.8653 -2.5686 0.6015 H 1 <0> 0.1171 32 H7 2.0308 -3.4813 -4.5838 H 1 <0> 0.0996 33 H8 1.8462 -4.7976 -3.3999 H 1 <0> 0.0982 34 H9 -0.5407 -4.7486 -2.1668 H 1 <0> 0.1302 35 H10 -2.9276 -4.9325 -2.7432 H 1 <0> 0.1256 36 H11 -3.7158 -4.2219 -4.9651 H 1 <0> 0.1259 37 H12 -2.1174 -3.3267 -6.6103 H 1 <0> 0.1267 38 H13 0.2682 -3.1350 -6.0309 H 1 <0> 0.1234 39 H14 3.7004 -1.8735 -4.0457 H 1 <0> 0.1415 40 H15 6.0783 -1.7463 -3.4191 H 1 <0> 0.1417 41 H16 6.8131 -2.5427 -1.2080 H 1 <0> 0.1395 42 H17 5.1699 -3.4656 0.3767 H 1 <0> 0.1385 43 H18 2.7908 -3.5852 -0.2468 H 1 <0> 0.1294 44 H19 -0.8440 -1.8207 -2.3401 H 1 <0> 0.0679 45 H20 -0.7049 -0.4784 -3.5008 H 1 <0> 0.0650 46 H21 -0.5794 -2.1613 -4.0671 H 1 <0> 0.1189 47 H22 0.9950 0.5358 -2.1847 H 1 <0> 0.1193 48 H23 1.1495 -0.7649 -0.9795 H 1 <0> 0.1677 49 H24 4.5086 0.2714 -3.2308 H 1 <0> 0.1208 50 H25 3.0794 -0.4782 -3.9815 H 1 <0> 0.1249 51 H26 3.0209 1.2219 -3.4577 H 1 <0> 0.1199 52 H27 2.9071 0.5355 0.0662 H 1 <0> 0.1230 53 H28 4.3361 1.0088 -0.8837 H 1 <0> 0.1151 54 H29 2.7628 1.7793 -1.1989 H 1 <0> 0.1139 55 H30 3.4047 -1.0508 -1.6433 H 1 <0> 0.4279 @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 5 1 10 5 6 1 11 6 7 1 12 6 14 1 13 6 20 1 14 7 8 1 15 7 32 1 16 7 33 1 17 8 13 ar 18 8 9 ar 19 9 10 ar 20 9 34 1 21 10 11 ar 22 10 35 1 23 11 12 ar 24 11 36 1 25 12 13 ar 26 12 37 1 27 13 38 1 28 14 19 ar 29 14 15 ar 30 15 16 ar 31 15 39 1 32 16 17 ar 33 16 40 1 34 17 18 ar 35 17 41 1 36 18 19 ar 37 18 42 1 38 19 43 1 39 20 21 1 40 20 22 1 41 20 23 1 42 22 44 1 43 22 45 1 44 22 46 1 45 23 24 1 46 23 47 1 47 23 48 1 48 24 25 1 49 24 26 1 50 24 55 1 51 25 49 1 52 25 50 1 53 25 51 1 54 26 52 1 55 26 53 1 56 26 54 1 @MOLECULE ZINC28240499 62 65 0 0 0 SMALL USER_CHARGES [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-hydroxy-1,2,4-triazol-1-yl]phosphonic acid @ATOM 1 C1 1.6276 0.2173 -4.2187 C.3 1 <0> -0.1755 2 C2 0.5313 -0.6676 -3.6222 C.3 1 <0> 0.1333 3 H1 0.9156 -1.6606 -3.3461 H 1 <0> 0.0767 4 C3 -0.6014 -0.7971 -4.6077 C.ar 1 <0> -0.0818 5 C4 -1.5363 0.2146 -4.7230 C.ar 1 <0> -0.0063 6 C5 -2.5728 0.0977 -5.6301 C.ar 1 <0> -0.1841 7 C6 -2.6797 -1.0349 -6.4154 C.ar 1 <0> -0.0234 8 C7 -1.7478 -2.0490 -6.2963 C.ar 1 <0> -0.1854 9 C8 -0.7088 -1.9302 -5.3923 C.ar 1 <0> -0.0306 10 C9 -1.8643 -3.2837 -7.1523 C.3 1 <0> 0.5128 11 F1 -2.6421 -4.2391 -6.4894 F 1 <0> -0.1722 12 F2 -2.4699 -2.9522 -8.3691 F 1 <0> -0.1733 13 F3 -0.5891 -3.8062 -7.3932 F 1 <0> -0.1735 14 C10 -3.5885 1.2034 -5.7603 C.3 1 <0> 0.5117 15 F4 -4.5337 0.8564 -6.7315 F 1 <0> -0.1754 16 F5 -4.2304 1.3940 -4.5320 F 1 <0> -0.1700 17 F6 -2.9442 2.3863 -6.1383 F 1 <0> -0.1703 18 O1 0.0468 -0.0769 -2.4145 O.3 1 <0> -0.3723 19 C11 0.7497 -0.4921 -1.2417 C.3 1 <0> 0.2636 20 H2 0.8502 -1.5865 -1.2881 H 1 <0> 0.1088 21 C12 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1170 22 H3 0.5030 -0.3398 0.9220 H 1 <0> 0.0839 23 N1 -0.0179 1.4659 0.0101 N.3 1 <0> -0.5178 24 C13 1.3496 2.0055 -0.0001 C.3 1 <0> 0.0123 25 C14 2.0838 1.4973 -1.2437 C.3 1 <0> 0.0617 26 O2 2.0659 0.0673 -1.2506 O.3 1 <0> -0.3898 27 C15 -0.7765 1.9758 1.1601 C.3 1 <0> 0.1309 28 C16 -0.5725 3.4644 1.2763 C.2 1 <0> 0.2554 29 N2 -1.3280 4.3968 0.6946 N.am 1 <0> -0.6074 30 C17 -0.8747 5.5908 1.0031 C.2 1 <0> 0.6192 31 N3 0.1991 5.4328 1.8028 N.am 1 <0> -0.7144 32 N4 0.3692 4.0486 1.9675 N.2 1 <0> -0.2621 33 P1 1.1195 6.6211 2.4588 P.3 1 <0> 2.3065 34 O3 1.1173 7.7986 1.5621 O.2 1 <0> -1.0626 35 O4 0.5167 7.0372 3.8925 O.3 1 <0> -1.1035 36 O5 2.6283 6.0907 2.6444 O.3 1 <0> -0.9355 37 O6 -1.3945 6.7716 0.5909 O.2 1 <0> -0.5788 38 C18 -1.4113 -0.5264 -0.0221 C.ar 1 <0> -0.1009 39 C19 -2.3669 0.1026 -0.7983 C.ar 1 <0> -0.0439 40 C20 -3.6622 -0.3784 -0.8250 C.ar 1 <0> -0.1586 41 C21 -4.0052 -1.4843 -0.0658 C.ar 1 <0> 0.1042 42 C22 -3.0486 -2.1102 0.7153 C.ar 1 <0> -0.1576 43 C23 -1.7526 -1.6306 0.7363 C.ar 1 <0> -0.0807 44 F7 -5.2723 -1.9525 -0.0874 F 1 <0> -0.1408 45 H4 2.4544 0.3118 -3.4993 H 1 <0> 0.0814 46 H5 1.2160 1.2137 -4.4373 H 1 <0> 0.0682 47 H6 2.0005 -0.2374 -5.1483 H 1 <0> 0.0664 48 H7 -1.4549 1.0979 -4.1069 H 1 <0> 0.1519 49 H8 -3.4910 -1.1274 -7.1222 H 1 <0> 0.1516 50 H9 0.0193 -2.7224 -5.2992 H 1 <0> 0.1463 51 H10 1.3099 3.1046 -0.0189 H 1 <0> 0.0949 52 H11 1.8817 1.6733 0.9035 H 1 <0> 0.0580 53 H12 1.5822 1.8766 -2.1462 H 1 <0> 0.0732 54 H13 3.1246 1.8528 -1.2259 H 1 <0> 0.1031 55 H14 -1.8461 1.7623 1.0175 H 1 <0> 0.1111 56 H15 -0.4239 1.4845 2.0790 H 1 <0> 0.0818 57 H16 3.3952 6.7526 3.0731 H 1 <0> 0.4505 58 H17 -2.1001 0.9677 -1.3872 H 1 <0> 0.1457 59 H18 -4.4076 0.1106 -1.4346 H 1 <0> 0.1352 60 H19 -3.3151 -2.9727 1.3082 H 1 <0> 0.1343 61 H20 -1.0062 -2.1189 1.3452 H 1 <0> 0.1318 62 H21 -2.1822 4.1005 0.0681 H 1 <0> 0.4650 @BOND 1 1 2 1 2 1 45 1 3 1 46 1 4 1 47 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 48 1 12 6 7 ar 13 6 14 1 14 7 8 ar 15 7 49 1 16 8 9 ar 17 8 10 1 18 9 50 1 19 10 11 1 20 10 12 1 21 10 13 1 22 14 15 1 23 14 16 1 24 14 17 1 25 18 19 1 26 19 20 1 27 19 26 1 28 19 21 1 29 21 22 1 30 21 23 1 31 21 38 1 32 23 24 1 33 23 27 1 34 24 25 1 35 24 51 1 36 24 52 1 37 25 26 1 38 25 53 1 39 25 54 1 40 27 28 1 41 27 55 1 42 27 56 1 43 28 32 2 44 28 29 1 45 29 30 am 46 29 62 1 47 30 31 am 48 30 37 2 49 31 32 1 50 31 33 1 51 33 34 2 52 33 35 1 53 33 36 1 54 36 57 1 55 38 43 ar 56 38 39 ar 57 39 40 ar 58 39 58 1 59 40 41 ar 60 40 59 1 61 41 42 ar 62 41 44 1 63 42 43 ar 64 42 60 1 65 43 61 1 @MOLECULE ZINC01530762 48 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5360 0.6882 -2.0245 C.3 1 <0> -0.1516 2 C2 0.4345 -0.8295 -2.1895 C.3 1 <0> -0.1254 3 C3 -0.9946 -1.2814 -1.8823 C.3 1 <0> 0.0596 4 O1 -1.0895 -2.6989 -2.0364 O.3 1 <0> -0.3116 5 C4 -2.3008 -3.2652 -1.7990 C.ar 1 <0> 0.1066 6 C5 -3.3769 -2.4698 -1.4308 C.ar 1 <0> -0.1805 7 C6 -4.6081 -3.0391 -1.1883 C.ar 1 <0> -0.0781 8 C7 -4.7767 -4.4208 -1.3132 C.ar 1 <0> -0.1280 9 C8 -3.6941 -5.2232 -1.6844 C.ar 1 <0> -0.1042 10 C9 -2.4623 -4.6452 -1.9314 C.ar 1 <0> 0.1906 11 N1 -1.3767 -5.4443 -2.3090 N.pl3 1 <0> -0.8670 12 C10 -6.0939 -5.0310 -1.0534 C.2 1 <0> 0.5236 13 O2 -6.2390 -6.2325 -1.1623 O.2 1 <0> -0.4890 14 O3 -7.1365 -4.2562 -0.6951 O.3 1 <0> -0.3661 15 C11 -8.3829 -4.9142 -0.4591 C.3 1 <0> 0.0321 16 C12 -9.4393 -3.8796 -0.0659 C.3 1 <0> -0.0054 17 N2 -9.6851 -2.9762 -1.1978 N.4 1 <0> -0.3884 18 C13 -10.2771 -3.7332 -2.3089 C.3 1 <0> -0.0190 19 C14 -10.4032 -2.8257 -3.5343 C.3 1 <0> -0.1868 20 C15 -10.6089 -1.9119 -0.7833 C.3 1 <0> -0.0150 21 C16 -9.9358 -1.0360 0.2752 C.3 1 <0> -0.1887 22 H1 1.5542 1.0101 -2.2434 H 1 <0> 0.0687 23 H2 -0.1549 1.1755 -2.7124 H 1 <0> 0.0583 24 H3 0.2813 0.9601 -1.0002 H 1 <0> 0.0587 25 H4 0.6893 -1.1015 -3.2138 H 1 <0> 0.0755 26 H5 1.1255 -1.3168 -1.5016 H 1 <0> 0.0758 27 H6 -1.2494 -1.0094 -0.8580 H 1 <0> 0.0660 28 H7 -1.6856 -0.7941 -2.5702 H 1 <0> 0.0653 29 H8 -3.2488 -1.4018 -1.3337 H 1 <0> 0.1394 30 H9 -5.4432 -2.4172 -0.9012 H 1 <0> 0.1322 31 H10 -3.8202 -6.2914 -1.7819 H 1 <0> 0.1447 32 H11 -0.5119 -5.0390 -2.4787 H 1 <0> 0.4092 33 H12 -1.4893 -6.4034 -2.4009 H 1 <0> 0.4041 34 H13 -8.6990 -5.4297 -1.3659 H 1 <0> 0.0931 35 H14 -8.2648 -5.6375 0.3477 H 1 <0> 0.1157 36 H15 -10.3655 -4.3892 0.2001 H 1 <0> 0.1509 37 H16 -9.0834 -3.3035 0.7882 H 1 <0> 0.1450 38 H17 -9.6388 -4.5831 -2.5504 H 1 <0> 0.1286 39 H18 -11.2648 -4.0914 -2.0189 H 1 <0> 0.1324 40 H19 -11.1236 -2.0342 -3.3277 H 1 <0> 0.0819 41 H20 -9.4328 -2.3838 -3.7605 H 1 <0> 0.0801 42 H21 -10.7429 -3.4126 -4.3876 H 1 <0> 0.1067 43 H22 -10.8708 -1.3012 -1.6473 H 1 <0> 0.1332 44 H23 -11.5121 -2.3570 -0.3658 H 1 <0> 0.1305 45 H24 -9.7745 -1.6201 1.1812 H 1 <0> 0.0808 46 H25 -8.9774 -0.6804 -0.1033 H 1 <0> 0.0809 47 H26 -10.5758 -0.1833 0.5018 H 1 <0> 0.1065 48 H27 -8.8127 -2.5667 -1.4969 H 1 <0> 0.4280 @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 5 10 ar 13 5 6 ar 14 6 7 ar 15 6 29 1 16 7 8 ar 17 7 30 1 18 8 9 ar 19 8 12 1 20 9 10 ar 21 9 31 1 22 10 11 1 23 11 32 1 24 11 33 1 25 12 13 2 26 12 14 1 27 14 15 1 28 15 16 1 29 15 34 1 30 15 35 1 31 16 17 1 32 16 36 1 33 16 37 1 34 17 18 1 35 17 20 1 36 17 48 1 37 18 19 1 38 18 38 1 39 18 39 1 40 19 40 1 41 19 41 1 42 19 42 1 43 20 21 1 44 20 43 1 45 20 44 1 46 21 45 1 47 21 46 1 48 21 47 1 @MOLECULE ZINC01530761 57 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3705 1.0155 -1.5522 C.3 1 <0> -0.2148 2 C2 -0.8711 -0.3066 -0.9660 C.3 1 <0> 0.0279 3 C3 -2.0449 -1.2779 -0.8257 C.3 1 <0> -0.2428 4 N1 0.1407 -0.8870 -1.8589 N.4 1 <0> -0.2608 5 C4 1.4114 -0.1693 -1.6911 C.3 1 <0> -0.0597 6 C5 0.3317 -2.3051 -1.5263 C.3 1 <0> -0.0105 7 C6 0.9553 -2.4229 -0.1341 C.3 1 <0> 0.0301 8 O1 0.0241 -1.9592 0.8457 O.3 1 <0> -0.3542 9 C7 0.4490 -1.9168 2.1183 C.2 1 <0> 0.4696 10 O2 1.6021 -2.1666 2.3788 O.2 1 <0> -0.4681 11 C8 -0.5121 -1.5576 3.2220 C.3 1 <0> 0.0234 12 C9 -1.1342 -0.2204 2.9242 C.ar 1 <0> -0.1638 13 C10 -2.1528 -0.1385 1.9913 C.ar 1 <0> -0.0810 14 C11 -2.7368 1.0805 1.7046 C.ar 1 <0> -0.1495 15 C12 -2.3043 2.2242 2.3500 C.ar 1 <0> -0.0706 16 C13 -1.2885 2.1485 3.2816 C.ar 1 <0> -0.1326 17 C14 -0.6988 0.9236 3.5727 C.ar 1 <0> 0.1365 18 O3 0.2958 0.8691 4.4907 O.3 1 <0> -0.2407 19 C15 0.5940 -0.3043 5.0984 C.ar 1 <0> 0.1275 20 C16 0.2279 -1.5143 4.5313 C.ar 1 <0> -0.1525 21 C17 0.5440 -2.6993 5.1718 C.ar 1 <0> -0.0635 22 C18 1.2229 -2.6799 6.3751 C.ar 1 <0> -0.1341 23 C19 1.5891 -1.4740 6.9440 C.ar 1 <0> -0.0704 24 C20 1.2772 -0.2881 6.3090 C.ar 1 <0> -0.1314 25 C21 -0.3091 -0.7671 -3.2522 C.3 1 <0> 0.0296 26 C22 -1.8124 -1.0415 -3.3281 C.3 1 <0> -0.2168 27 C23 -0.0224 0.6471 -3.7608 C.3 1 <0> -0.2244 28 H1 -0.5463 1.7274 -1.5970 H 1 <0> 0.0829 29 H2 -1.7577 0.8443 -2.5566 H 1 <0> 0.1136 30 H3 -2.1632 1.4166 -0.9207 H 1 <0> 0.1025 31 H4 -0.4299 -0.1258 0.0142 H 1 <0> 0.1384 32 H5 -2.4931 -1.4500 -1.8042 H 1 <0> 0.1215 33 H6 -1.6872 -2.2236 -0.4185 H 1 <0> 0.0900 34 H7 -2.7906 -0.8521 -0.1543 H 1 <0> 0.1041 35 H8 1.7452 -0.2582 -0.6573 H 1 <0> 0.1169 36 H9 2.1622 -0.5999 -2.3536 H 1 <0> 0.1240 37 H10 1.2697 0.8829 -1.9379 H 1 <0> 0.1295 38 H11 -0.6322 -2.8138 -1.5368 H 1 <0> 0.1481 39 H12 0.9932 -2.7646 -2.2607 H 1 <0> 0.1466 40 H13 1.2040 -3.4651 0.0656 H 1 <0> 0.1142 41 H14 1.8610 -1.8181 -0.0893 H 1 <0> 0.0950 42 H15 -1.2966 -2.3125 3.2764 H 1 <0> 0.1344 43 H16 -2.4922 -1.0302 1.4853 H 1 <0> 0.1387 44 H17 -3.5315 1.1400 0.9756 H 1 <0> 0.1328 45 H18 -2.7613 3.1767 2.1256 H 1 <0> 0.1397 46 H19 -0.9509 3.0424 3.7849 H 1 <0> 0.1417 47 H20 0.2594 -3.6426 4.7295 H 1 <0> 0.1284 48 H21 1.4675 -3.6072 6.8718 H 1 <0> 0.1355 49 H22 2.1196 -1.4595 7.8845 H 1 <0> 0.1412 50 H23 1.5640 0.6535 6.7536 H 1 <0> 0.1411 51 H24 0.2239 -1.4903 -3.8695 H 1 <0> 0.1317 52 H25 -2.0114 -2.0650 -3.0105 H 1 <0> 0.0888 53 H26 -2.3417 -0.3486 -2.6740 H 1 <0> 0.1188 54 H27 -2.1550 -0.9062 -4.3540 H 1 <0> 0.1005 55 H28 1.0537 0.8205 -3.7648 H 1 <0> 0.0814 56 H29 -0.4116 0.7550 -4.7732 H 1 <0> 0.1016 57 H30 -0.5050 1.3732 -3.1066 H 1 <0> 0.1141 @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 2 31 1 8 3 32 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 6 1 13 4 25 1 14 5 35 1 15 5 36 1 16 5 37 1 17 6 7 1 18 6 38 1 19 6 39 1 20 7 8 1 21 7 40 1 22 7 41 1 23 8 9 1 24 9 10 2 25 9 11 1 26 11 20 1 27 11 12 1 28 11 42 1 29 12 17 ar 30 12 13 ar 31 13 14 ar 32 13 43 1 33 14 15 ar 34 14 44 1 35 15 16 ar 36 15 45 1 37 16 17 ar 38 16 46 1 39 17 18 1 40 18 19 1 41 19 24 ar 42 19 20 ar 43 20 21 ar 44 21 22 ar 45 21 47 1 46 22 23 ar 47 22 48 1 48 23 24 ar 49 23 49 1 50 24 50 1 51 25 26 1 52 25 27 1 53 25 51 1 54 26 52 1 55 26 53 1 56 26 54 1 57 27 55 1 58 27 56 1 59 27 57 1 @MOLECULE ZINC01530760 53 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1568 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1524 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.0104 4 N1 0.7620 -1.9797 1.2335 N.4 1 <0> -0.5045 5 C4 1.4725 -2.4664 2.4236 C.3 1 <0> -0.0415 6 C5 1.4932 -3.9962 2.4152 C.3 1 <0> 0.0873 7 H1 0.4737 -4.3730 2.3333 H 1 <0> 0.1355 8 C6 2.1222 -4.5049 3.7138 C.3 1 <0> 0.0230 9 O1 2.0363 -5.9306 3.7582 O.3 1 <0> -0.2713 10 C7 2.5517 -6.5447 4.8518 C.ar 1 <0> 0.1736 11 C8 3.1247 -5.7939 5.8675 C.ar 1 <0> -0.2254 12 C9 3.6496 -6.4204 6.9801 C.ar 1 <0> -0.0450 13 C10 3.6095 -7.8015 7.0932 C.ar 1 <0> -0.1609 14 C11 3.0451 -8.5648 6.0961 C.ar 1 <0> -0.0327 15 C12 2.5030 -7.9437 4.9644 C.ar 1 <0> -0.1979 16 C13 1.8935 -8.7498 3.8998 C.2 1 <0> 0.3960 17 O2 1.4299 -8.2079 2.9186 O.2 1 <0> -0.4365 18 C14 1.8439 -10.2507 4.0258 C.3 1 <0> -0.1610 19 C15 1.1630 -10.8440 2.7907 C.3 1 <0> -0.0681 20 C16 1.1133 -12.3449 2.9167 C.ar 1 <0> -0.0881 21 C17 2.1552 -13.1139 2.4329 C.ar 1 <0> -0.1175 22 C18 2.1097 -14.4907 2.5485 C.ar 1 <0> -0.1166 23 C19 1.0225 -15.0984 3.1483 C.ar 1 <0> -0.1212 24 C20 -0.0189 -14.3293 3.6328 C.ar 1 <0> -0.1167 25 C21 0.0286 -12.9522 3.5211 C.ar 1 <0> -0.1177 26 O3 2.2618 -4.4560 1.3017 O.3 1 <0> -0.5386 27 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0673 28 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0788 29 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0673 30 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0877 31 H6 0.5123 -0.3556 -0.8948 H 1 <0> 0.0878 32 H7 1.7647 -0.1336 1.2338 H 1 <0> 0.1319 33 H8 0.2319 -0.1594 2.1383 H 1 <0> 0.1324 34 H9 -0.1846 -2.3290 1.2406 H 1 <0> 0.4310 35 H10 2.4951 -2.0891 2.4158 H 1 <0> 0.1397 36 H11 0.9623 -2.1149 3.3204 H 1 <0> 0.1457 37 H12 3.1686 -4.2025 3.7535 H 1 <0> 0.0778 38 H13 1.5893 -4.0821 4.5656 H 1 <0> 0.0821 39 H14 3.1607 -4.7175 5.7877 H 1 <0> 0.1303 40 H15 4.0948 -5.8305 7.7676 H 1 <0> 0.1342 41 H16 4.0234 -8.2811 7.9679 H 1 <0> 0.1368 42 H17 3.0170 -9.6405 6.1886 H 1 <0> 0.1437 43 H18 2.8580 -10.6424 4.1049 H 1 <0> 0.1013 44 H19 1.2790 -10.5220 4.9176 H 1 <0> 0.1012 45 H20 0.1489 -10.4523 2.7116 H 1 <0> 0.0773 46 H21 1.7278 -10.5727 1.8989 H 1 <0> 0.0779 47 H22 3.0045 -12.6391 1.9644 H 1 <0> 0.1208 48 H23 2.9233 -15.0915 2.1699 H 1 <0> 0.1232 49 H24 0.9866 -16.1740 3.2379 H 1 <0> 0.1230 50 H25 -0.8684 -14.8041 4.1011 H 1 <0> 0.1231 51 H26 -0.7833 -12.3511 3.9031 H 1 <0> 0.1205 52 H27 3.1818 -4.1582 1.3089 H 1 <0> 0.3884 53 H28 1.2343 -2.3051 0.4033 H 1 <0> 0.4342 @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 53 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 8 1 19 6 26 1 20 8 9 1 21 8 37 1 22 8 38 1 23 9 10 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 39 1 28 12 13 ar 29 12 40 1 30 13 14 ar 31 13 41 1 32 14 15 ar 33 14 42 1 34 15 16 1 35 16 17 2 36 16 18 1 37 18 19 1 38 18 43 1 39 18 44 1 40 19 20 1 41 19 45 1 42 19 46 1 43 20 25 ar 44 20 21 ar 45 21 22 ar 46 21 47 1 47 22 23 ar 48 22 48 1 49 23 24 ar 50 23 49 1 51 24 25 ar 52 24 50 1 53 25 51 1 54 26 52 1 @MOLECULE ZINC01530759 53 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1568 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1524 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.0103 4 N1 0.7620 -1.9797 1.2335 N.4 1 <0> -0.5040 5 C4 1.4725 -2.4664 2.4236 C.3 1 <0> -0.0417 6 C5 1.4932 -3.9962 2.4152 C.3 1 <0> 0.0871 7 H1 2.0034 -4.3477 1.5184 H 1 <0> 0.1364 8 C6 2.2332 -4.5030 3.6547 C.3 1 <0> 0.0231 9 O1 2.3545 -5.9254 3.5887 O.3 1 <0> -0.2712 10 C7 2.9903 -6.5374 4.6181 C.ar 1 <0> 0.1736 11 C8 3.4844 -5.7890 5.6761 C.ar 1 <0> -0.2254 12 C9 4.1319 -6.4133 6.7233 C.ar 1 <0> -0.0450 13 C10 4.2944 -7.7900 6.7283 C.ar 1 <0> -0.1609 14 C11 3.8114 -8.5511 5.6877 C.ar 1 <0> -0.0327 15 C12 3.1468 -7.9331 4.6213 C.ar 1 <0> -0.1979 16 C13 2.6230 -8.7379 3.5112 C.2 1 <0> 0.3960 17 O2 2.0527 -8.1978 2.5869 O.2 1 <0> -0.4365 18 C14 2.7938 -10.2352 3.5198 C.3 1 <0> -0.1609 19 C15 2.1628 -10.8277 2.2581 C.3 1 <0> -0.0681 20 C16 2.3335 -12.3249 2.2667 C.ar 1 <0> -0.0881 21 C17 3.4576 -12.8956 1.6996 C.ar 1 <0> -0.1177 22 C18 3.6143 -14.2691 1.7075 C.ar 1 <0> -0.1167 23 C19 2.6471 -15.0718 2.2828 C.ar 1 <0> -0.1212 24 C20 1.5234 -14.5010 2.8507 C.ar 1 <0> -0.1166 25 C21 1.3688 -13.1273 2.8467 C.ar 1 <0> -0.1175 26 O3 0.1526 -4.4908 2.4253 O.3 1 <0> -0.5391 27 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0673 28 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0788 29 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0672 30 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0878 31 H6 0.5123 -0.3556 -0.8948 H 1 <0> 0.0878 32 H7 1.7647 -0.1336 1.2338 H 1 <0> 0.1324 33 H8 0.2319 -0.1594 2.1383 H 1 <0> 0.1318 34 H9 -0.1846 -2.3290 1.2406 H 1 <0> 0.4336 35 H10 2.4951 -2.0891 2.4158 H 1 <0> 0.1463 36 H11 0.9623 -2.1149 3.3204 H 1 <0> 0.1391 37 H12 3.2262 -4.0551 3.6935 H 1 <0> 0.0824 38 H13 1.6749 -4.2271 4.5493 H 1 <0> 0.0775 39 H14 3.3626 -4.7159 5.6805 H 1 <0> 0.1303 40 H15 4.5148 -5.8251 7.5442 H 1 <0> 0.1342 41 H16 4.8030 -8.2680 7.5526 H 1 <0> 0.1368 42 H17 3.9412 -9.6232 5.6958 H 1 <0> 0.1436 43 H18 3.8557 -10.4796 3.5440 H 1 <0> 0.1012 44 H19 2.3049 -10.6516 4.4005 H 1 <0> 0.1013 45 H20 1.1008 -10.5832 2.2339 H 1 <0> 0.0778 46 H21 2.6517 -10.4113 1.3774 H 1 <0> 0.0774 47 H22 4.2133 -12.2685 1.2501 H 1 <0> 0.1205 48 H23 4.4922 -14.7150 1.2638 H 1 <0> 0.1231 49 H24 2.7691 -16.1448 2.2884 H 1 <0> 0.1230 50 H25 0.7675 -15.1282 3.2999 H 1 <0> 0.1232 51 H26 0.4927 -12.6812 3.2937 H 1 <0> 0.1207 52 H27 -0.3619 -4.2167 3.1968 H 1 <0> 0.3879 53 H28 1.2343 -2.3051 0.4033 H 1 <0> 0.4313 @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 53 1 14 5 6 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 8 1 19 6 26 1 20 8 9 1 21 8 37 1 22 8 38 1 23 9 10 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 39 1 28 12 13 ar 29 12 40 1 30 13 14 ar 31 13 41 1 32 14 15 ar 33 14 42 1 34 15 16 1 35 16 17 2 36 16 18 1 37 18 19 1 38 18 43 1 39 18 44 1 40 19 20 1 41 19 45 1 42 19 46 1 43 20 25 ar 44 20 21 ar 45 21 22 ar 46 21 47 1 47 22 23 ar 48 22 48 1 49 23 24 ar 50 23 49 1 51 24 25 ar 52 24 50 1 53 25 51 1 54 26 52 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 ZINC01530756 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0823 1.4510 -0.2163 C.3 1 <0> -0.1874 2 C2 0.0237 -0.0664 -0.0289 C.3 1 <0> -0.0191 3 N1 -1.3740 -0.4850 0.1418 N.4 1 <0> -0.3821 4 C3 -2.1159 -0.2330 -1.1009 C.3 1 <0> -0.0141 5 C4 -3.5996 -0.5332 -0.8788 C.3 1 <0> -0.1894 6 C5 -1.4206 -1.9189 0.4577 C.3 1 <0> -0.0265 7 C6 -0.7562 -2.1642 1.8139 C.3 1 <0> 0.0978 8 N2 -0.8026 -3.5942 2.1289 N.am 1 <0> -0.7359 9 C7 -0.2733 -4.0476 3.2824 C.2 1 <0> 0.5766 10 O1 0.2429 -3.2698 4.0617 O.2 1 <0> -0.5318 11 C8 -0.3201 -5.4876 3.5997 C.ar 1 <0> -0.2173 12 C9 -0.9080 -6.3838 2.7022 C.ar 1 <0> -0.0311 13 C10 -0.9497 -7.7264 3.0008 C.ar 1 <0> -0.2102 14 C11 -0.4075 -8.1925 4.1954 C.ar 1 <0> 0.2566 15 C12 0.1782 -7.3025 5.0914 C.ar 1 <0> -0.2088 16 C13 0.2286 -5.9594 4.7957 C.ar 1 <0> 0.0004 17 N3 -0.4516 -9.5497 4.4944 N.pl3 1 <0> -0.8616 18 H1 1.1228 1.7753 -0.2311 H 1 <0> 0.1076 19 H2 -0.3953 1.7194 -1.1586 H 1 <0> 0.0811 20 H3 -0.4388 1.9392 0.6072 H 1 <0> 0.0809 21 H4 0.4455 -0.5574 -0.9059 H 1 <0> 0.1316 22 H5 0.5971 -0.3457 0.8550 H 1 <0> 0.1336 23 H6 -1.9958 0.8109 -1.3904 H 1 <0> 0.1351 24 H7 -1.7294 -0.8761 -1.8915 H 1 <0> 0.1306 25 H8 -3.7314 -1.6000 -0.6980 H 1 <0> 0.0801 26 H9 -3.9590 0.0285 -0.0166 H 1 <0> 0.0808 27 H10 -4.1656 -0.2421 -1.7637 H 1 <0> 0.1075 28 H11 -2.4588 -2.2488 0.4968 H 1 <0> 0.1394 29 H12 -0.8905 -2.4782 -0.3132 H 1 <0> 0.1372 30 H13 0.2820 -1.8343 1.7748 H 1 <0> 0.0890 31 H14 -1.2864 -1.6049 2.5847 H 1 <0> 0.0888 32 H15 -1.2144 -4.2146 1.5073 H 1 <0> 0.4056 33 H16 -1.3294 -6.0227 1.7757 H 1 <0> 0.1206 34 H17 -1.4037 -8.4193 2.3079 H 1 <0> 0.1296 35 H18 0.5976 -7.6670 6.0175 H 1 <0> 0.1322 36 H19 0.6874 -5.2701 5.4891 H 1 <0> 0.1370 37 H20 -0.8598 -10.1707 3.8709 H 1 <0> 0.4046 38 H21 -0.0742 -9.8755 5.3264 H 1 <0> 0.4058 39 H22 -1.7925 0.0392 0.8955 H 1 <0> 0.4251 @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 39 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 am 24 8 32 1 25 9 10 2 26 9 11 1 27 11 16 ar 28 11 12 ar 29 12 13 ar 30 12 33 1 31 13 14 ar 32 13 34 1 33 14 15 ar 34 14 17 1 35 15 16 ar 36 15 35 1 37 16 36 1 38 17 37 1 39 17 38 1 @MOLECULE ZINC01530755 83 84 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.2223 -1.7753 1.6676 C.3 1 <0> -0.1470 2 C2 5.3579 -2.7534 1.3600 C.3 1 <0> -0.0196 3 C3 6.5866 -2.3873 2.1950 C.3 1 <0> -0.1444 4 C4 4.9128 -4.1762 1.7044 C.3 1 <0> -0.1387 5 C5 5.7046 -2.6761 -0.1045 C.ar 1 <0> -0.0769 6 C6 4.9482 -1.8914 -0.9524 C.ar 1 <0> -0.0891 7 C7 5.2680 -1.8204 -2.3024 C.ar 1 <0> -0.0930 8 C8 6.3487 -2.5391 -2.7979 C.ar 1 <0> -0.1146 9 C9 7.1038 -3.3231 -1.9482 C.ar 1 <0> -0.0774 10 C10 6.7869 -3.3888 -0.5993 C.ar 1 <0> 0.1161 11 O1 7.5346 -4.1570 0.2377 O.3 1 <0> -0.4838 12 C11 8.2762 -4.1028 -2.4854 C.3 1 <0> -0.0186 13 C12 8.4390 -3.8146 -3.9791 C.3 1 <0> -0.1487 14 C13 9.5482 -3.6866 -1.7440 C.3 1 <0> -0.1406 15 C14 8.0316 -5.5989 -2.2784 C.3 1 <0> -0.1406 16 S1 4.3033 -0.8200 -3.3856 S.3 1 <0> -0.0867 17 C15 5.0897 -1.0423 -5.0051 C.3 1 <0> -0.0438 18 C16 4.2791 -0.3027 -6.0714 C.3 1 <0> -0.1447 19 C17 6.5115 -0.4788 -4.9633 C.3 1 <0> -0.1465 20 S2 5.1512 -2.8094 -5.4100 S.3 1 <0> -0.0889 21 C18 3.4812 -3.3445 -5.2383 C.ar 1 <0> -0.0922 22 C19 2.4890 -2.4304 -4.9067 C.ar 1 <0> -0.1118 23 C20 1.1806 -2.8508 -4.7724 C.ar 1 <0> -0.0751 24 C21 0.8567 -4.1853 -4.9685 C.ar 1 <0> 0.1159 25 C22 1.8466 -5.0990 -5.2992 C.ar 1 <0> -0.0796 26 C23 3.1548 -4.6796 -5.4401 C.ar 1 <0> -0.0892 27 C24 1.4934 -6.5486 -5.5109 C.3 1 <0> -0.0198 28 C25 2.7718 -7.3563 -5.7438 C.3 1 <0> -0.1465 29 C26 0.7706 -7.0834 -4.2731 C.3 1 <0> -0.1442 30 C27 0.5792 -6.6778 -6.7309 C.3 1 <0> -0.1395 31 O2 -0.4323 -4.5983 -4.8360 O.3 1 <0> -0.4833 32 C28 0.1041 -1.8596 -4.4122 C.3 1 <0> -0.0184 33 C29 0.7357 -0.4880 -4.1655 C.3 1 <0> -0.1489 34 C30 -0.9015 -1.7588 -5.5609 C.3 1 <0> -0.1400 35 C31 -0.6147 -2.3255 -3.1445 C.3 1 <0> -0.1422 36 H1 4.5394 -0.7617 1.4222 H 1 <0> 0.0579 37 H2 3.3470 -2.0361 1.0727 H 1 <0> 0.0571 38 H3 3.9716 -1.8312 2.7268 H 1 <0> 0.0600 39 H4 6.3358 -2.4431 3.2543 H 1 <0> 0.0529 40 H5 7.3956 -3.0841 1.9759 H 1 <0> 0.0809 41 H6 6.9037 -1.3737 1.9496 H 1 <0> 0.0500 42 H7 4.0586 -4.4496 1.0849 H 1 <0> 0.0540 43 H8 5.7335 -4.8688 1.5177 H 1 <0> 0.0558 44 H9 4.6292 -4.2237 2.7557 H 1 <0> 0.0608 45 H10 4.1080 -1.3334 -0.5662 H 1 <0> 0.1313 46 H11 6.5980 -2.4848 -3.8473 H 1 <0> 0.1530 47 H12 7.2385 -5.0755 0.2983 H 1 <0> 0.3798 48 H13 8.5811 -2.7443 -4.1293 H 1 <0> 0.0535 49 H14 9.3064 -4.3533 -4.3607 H 1 <0> 0.0600 50 H15 7.5456 -4.1407 -4.5116 H 1 <0> 0.0634 51 H16 9.4915 -4.0222 -0.7085 H 1 <0> 0.0751 52 H17 10.4144 -4.1400 -2.2260 H 1 <0> 0.0537 53 H18 9.6449 -2.6012 -1.7695 H 1 <0> 0.0502 54 H19 7.1057 -5.8879 -2.7757 H 1 <0> 0.0546 55 H20 8.8624 -6.1646 -2.7000 H 1 <0> 0.0610 56 H21 7.9524 -5.8100 -1.2120 H 1 <0> 0.0568 57 H22 4.1202 0.7287 -5.7566 H 1 <0> 0.0801 58 H23 4.8242 -0.3146 -7.0153 H 1 <0> 0.0901 59 H24 3.3156 -0.7953 -6.2020 H 1 <0> 0.0792 60 H25 7.0459 -0.9038 -4.1136 H 1 <0> 0.0805 61 H26 7.0319 -0.7369 -5.8857 H 1 <0> 0.0800 62 H27 6.4698 0.6055 -4.8609 H 1 <0> 0.0901 63 H28 2.7410 -1.3914 -4.7536 H 1 <0> 0.1515 64 H29 3.9245 -5.3902 -5.7027 H 1 <0> 0.1310 65 H30 3.4231 -7.2642 -4.8746 H 1 <0> 0.0575 66 H31 2.5163 -8.4048 -5.8969 H 1 <0> 0.0600 67 H32 3.2868 -6.9752 -6.6257 H 1 <0> 0.0574 68 H33 -0.1402 -6.5080 -4.1072 H 1 <0> 0.0800 69 H34 0.5151 -8.1320 -4.4262 H 1 <0> 0.0532 70 H35 1.4219 -6.9914 -3.4039 H 1 <0> 0.0499 71 H36 1.0847 -6.2739 -7.6082 H 1 <0> 0.0546 72 H37 0.3438 -7.7287 -6.8989 H 1 <0> 0.0613 73 H38 -0.3422 -6.1228 -6.5549 H 1 <0> 0.0555 74 H39 -0.9336 -4.5943 -5.6629 H 1 <0> 0.3797 75 H40 1.2205 -0.1418 -5.0783 H 1 <0> 0.0524 76 H41 -0.0387 0.2214 -3.8738 H 1 <0> 0.0597 77 H42 1.4752 -0.5666 -3.3686 H 1 <0> 0.0645 78 H43 -1.3555 -2.7347 -5.7330 H 1 <0> 0.0570 79 H44 -1.6770 -1.0377 -5.3027 H 1 <0> 0.0608 80 H45 -0.3883 -1.4322 -6.4654 H 1 <0> 0.0529 81 H46 0.1066 -2.4246 -2.3334 H 1 <0> 0.0504 82 H47 -1.3743 -1.5943 -2.8679 H 1 <0> 0.0531 83 H48 -1.0887 -3.2896 -3.3291 H 1 <0> 0.0781 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 39 1 9 3 40 1 10 3 41 1 11 4 42 1 12 4 43 1 13 4 44 1 14 5 10 ar 15 5 6 ar 16 6 7 ar 17 6 45 1 18 7 8 ar 19 7 16 1 20 8 9 ar 21 8 46 1 22 9 10 ar 23 9 12 1 24 10 11 1 25 11 47 1 26 12 13 1 27 12 14 1 28 12 15 1 29 13 48 1 30 13 49 1 31 13 50 1 32 14 51 1 33 14 52 1 34 14 53 1 35 15 54 1 36 15 55 1 37 15 56 1 38 16 17 1 39 17 18 1 40 17 19 1 41 17 20 1 42 18 57 1 43 18 58 1 44 18 59 1 45 19 60 1 46 19 61 1 47 19 62 1 48 20 21 1 49 21 26 ar 50 21 22 ar 51 22 23 ar 52 22 63 1 53 23 24 ar 54 23 32 1 55 24 25 ar 56 24 31 1 57 25 26 ar 58 25 27 1 59 26 64 1 60 27 28 1 61 27 29 1 62 27 30 1 63 28 65 1 64 28 66 1 65 28 67 1 66 29 68 1 67 29 69 1 68 29 70 1 69 30 71 1 70 30 72 1 71 30 73 1 72 31 74 1 73 32 33 1 74 32 34 1 75 32 35 1 76 33 75 1 77 33 76 1 78 33 77 1 79 34 78 1 80 34 79 1 81 34 80 1 82 35 81 1 83 35 82 1 84 35 83 1 @MOLECULE ZINC01530752 58 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2991 1.0752 -0.2917 C.3 1 <0> -0.1878 2 C2 0.2487 -0.4286 -0.0143 C.3 1 <0> -0.0180 3 N1 0.7545 -0.6942 1.3391 N.4 1 <0> -0.3872 4 C3 -0.1471 -0.0863 2.3268 C.3 1 <0> -0.0177 5 C4 -1.5739 -0.5857 2.0902 C.3 1 <0> -0.1897 6 C5 0.8186 -2.1448 1.5620 C.3 1 <0> 0.1283 7 C6 1.4440 -2.4134 2.8672 C.1 1 <0> -0.2437 8 C7 1.9427 -2.6277 3.9081 C.1 1 <0> -0.0537 9 C8 2.5681 -2.8964 5.2133 C.3 1 <0> 0.1556 10 O1 2.6305 -4.3075 5.4302 O.3 1 <0> -0.3355 11 C9 3.1776 -4.7232 6.5833 C.2 1 <0> 0.4488 12 O2 3.5898 -3.9158 7.3820 O.2 1 <0> -0.4789 13 C10 3.2776 -6.1970 6.8816 C.3 1 <0> 0.2092 14 C11 1.9845 -6.6752 7.4902 C.ar 1 <0> -0.0978 15 C12 1.8111 -6.6395 8.8612 C.ar 1 <0> -0.0973 16 C13 0.6250 -7.0782 9.4194 C.ar 1 <0> -0.1208 17 C14 -0.3878 -7.5520 8.6067 C.ar 1 <0> -0.1023 18 C15 -0.2147 -7.5869 7.2357 C.ar 1 <0> -0.1256 19 C16 0.9697 -7.1442 6.6771 C.ar 1 <0> -0.0796 20 C17 4.4248 -6.4418 7.8638 C.3 1 <0> -0.1009 21 C18 4.5263 -7.9381 8.1667 C.3 1 <0> -0.1096 22 C19 5.6736 -8.1829 9.1490 C.3 1 <0> -0.1204 23 C20 6.9864 -7.6974 8.5311 C.3 1 <0> -0.1229 24 C21 6.8848 -6.2011 8.2282 C.3 1 <0> -0.1149 25 C22 5.7376 -5.9563 7.2459 C.3 1 <0> -0.1248 26 O3 3.5270 -6.9124 5.6700 O.3 1 <0> -0.5262 27 H1 1.3286 1.4247 -0.2135 H 1 <0> 0.0810 28 H2 -0.0762 1.2722 -1.2959 H 1 <0> 0.1083 29 H3 -0.3191 1.5999 0.4367 H 1 <0> 0.0808 30 H4 -0.7808 -0.7782 -0.0925 H 1 <0> 0.1359 31 H5 0.8669 -0.9534 -0.7427 H 1 <0> 0.1340 32 H6 0.1734 -0.3644 3.3308 H 1 <0> 0.1267 33 H7 -0.1201 0.9985 2.2242 H 1 <0> 0.1344 34 H8 -1.5833 -1.6756 2.0977 H 1 <0> 0.0801 35 H9 -2.2254 -0.2113 2.8798 H 1 <0> 0.1066 36 H10 -1.9293 -0.2258 1.1247 H 1 <0> 0.0853 37 H11 -0.1895 -2.5591 1.5500 H 1 <0> 0.1521 38 H12 1.4112 -2.6078 0.7730 H 1 <0> 0.1532 39 H13 3.5762 -2.4820 5.2254 H 1 <0> 0.1081 40 H14 1.9755 -2.4334 6.0023 H 1 <0> 0.1074 41 H15 2.6024 -6.2693 9.4961 H 1 <0> 0.1297 42 H16 0.4898 -7.0510 10.4906 H 1 <0> 0.1300 43 H17 -1.3142 -7.8954 9.0429 H 1 <0> 0.1277 44 H18 -1.0059 -7.9574 6.6007 H 1 <0> 0.1271 45 H19 1.1036 -7.1679 5.6057 H 1 <0> 0.1315 46 H20 4.2345 -5.8961 8.7880 H 1 <0> 0.0969 47 H21 3.5911 -8.2840 8.6069 H 1 <0> 0.0710 48 H22 4.7166 -8.4838 7.2425 H 1 <0> 0.0730 49 H23 5.4833 -7.6372 10.0731 H 1 <0> 0.0631 50 H24 5.7459 -9.2489 9.3647 H 1 <0> 0.0680 51 H25 7.8037 -7.8718 9.2308 H 1 <0> 0.0655 52 H26 7.1766 -8.2431 7.6069 H 1 <0> 0.0633 53 H27 6.6946 -5.6554 9.1524 H 1 <0> 0.0657 54 H28 7.8201 -5.8552 7.7880 H 1 <0> 0.0658 55 H29 5.9279 -6.5020 6.3218 H 1 <0> 0.0644 56 H30 5.6653 -4.8903 7.0302 H 1 <0> 0.0647 57 H31 4.3451 -6.6556 5.2229 H 1 <0> 0.3845 58 H32 1.6771 -0.2977 1.4371 H 1 <0> 0.4274 @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 6 1 10 3 58 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 34 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 37 1 19 6 38 1 20 7 8 3 21 8 9 1 22 9 10 1 23 9 39 1 24 9 40 1 25 10 11 1 26 11 12 2 27 11 13 1 28 13 14 1 29 13 20 1 30 13 26 1 31 14 19 ar 32 14 15 ar 33 15 16 ar 34 15 41 1 35 16 17 ar 36 16 42 1 37 17 18 ar 38 17 43 1 39 18 19 ar 40 18 44 1 41 19 45 1 42 20 25 1 43 20 21 1 44 20 46 1 45 21 22 1 46 21 47 1 47 21 48 1 48 22 23 1 49 22 49 1 50 22 50 1 51 23 24 1 52 23 51 1 53 23 52 1 54 24 25 1 55 24 53 1 56 24 54 1 57 25 55 1 58 25 56 1 59 26 57 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 ZINC01530751 58 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2991 1.0752 -0.2917 C.3 1 <0> -0.1878 2 C2 0.2487 -0.4286 -0.0143 C.3 1 <0> -0.0180 3 N1 0.7545 -0.6942 1.3391 N.4 1 <0> -0.3873 4 C3 -0.1471 -0.0863 2.3268 C.3 1 <0> -0.0176 5 C4 -1.5739 -0.5857 2.0902 C.3 1 <0> -0.1896 6 C5 0.8186 -2.1448 1.5620 C.3 1 <0> 0.1283 7 C6 1.4440 -2.4134 2.8672 C.1 1 <0> -0.2437 8 C7 1.9427 -2.6277 3.9081 C.1 1 <0> -0.0537 9 C8 2.5681 -2.8964 5.2133 C.3 1 <0> 0.1556 10 O1 2.6305 -4.3075 5.4302 O.3 1 <0> -0.3355 11 C9 3.1776 -4.7232 6.5833 C.2 1 <0> 0.4488 12 O2 3.5898 -3.9158 7.3820 O.2 1 <0> -0.4789 13 C10 3.2776 -6.1970 6.8816 C.3 1 <0> 0.2093 14 C11 4.5302 -6.7526 6.2545 C.ar 1 <0> -0.0984 15 C12 5.7129 -6.7686 6.9701 C.ar 1 <0> -0.0971 16 C13 6.8619 -7.2782 6.3949 C.ar 1 <0> -0.1209 17 C14 6.8282 -7.7722 5.1043 C.ar 1 <0> -0.1021 18 C15 5.6454 -7.7571 4.3890 C.ar 1 <0> -0.1258 19 C16 4.4953 -7.2514 4.9658 C.ar 1 <0> -0.0793 20 C17 3.3284 -6.4085 8.3961 C.3 1 <0> -0.1010 21 C18 3.4299 -7.9047 8.6989 C.3 1 <0> -0.1097 22 C19 3.4807 -8.1162 10.2134 C.3 1 <0> -0.1205 23 C20 2.2089 -7.5522 10.8501 C.3 1 <0> -0.1228 24 C21 2.1074 -6.0559 10.5472 C.3 1 <0> -0.1149 25 C22 2.0566 -5.8444 9.0327 C.3 1 <0> -0.1247 26 O3 2.1371 -6.8701 6.3446 O.3 1 <0> -0.5261 27 H1 1.3286 1.4247 -0.2135 H 1 <0> 0.0810 28 H2 -0.0762 1.2722 -1.2959 H 1 <0> 0.1084 29 H3 -0.3191 1.5999 0.4367 H 1 <0> 0.0808 30 H4 -0.7808 -0.7782 -0.0925 H 1 <0> 0.1359 31 H5 0.8669 -0.9534 -0.7427 H 1 <0> 0.1340 32 H6 0.1734 -0.3644 3.3308 H 1 <0> 0.1267 33 H7 -0.1201 0.9985 2.2242 H 1 <0> 0.1343 34 H8 -1.5833 -1.6756 2.0977 H 1 <0> 0.0801 35 H9 -2.2254 -0.2113 2.8798 H 1 <0> 0.1065 36 H10 -1.9293 -0.2258 1.1247 H 1 <0> 0.0853 37 H11 -0.1895 -2.5591 1.5500 H 1 <0> 0.1522 38 H12 1.4112 -2.6078 0.7730 H 1 <0> 0.1531 39 H13 3.5762 -2.4820 5.2254 H 1 <0> 0.1078 40 H14 1.9755 -2.4334 6.0023 H 1 <0> 0.1076 41 H15 5.7392 -6.3826 7.9784 H 1 <0> 0.1298 42 H16 7.7860 -7.2900 6.9537 H 1 <0> 0.1301 43 H17 7.7261 -8.1698 4.6546 H 1 <0> 0.1278 44 H18 5.6191 -8.1428 3.3806 H 1 <0> 0.1272 45 H19 3.5704 -7.2430 4.4083 H 1 <0> 0.1315 46 H20 4.1982 -5.8950 8.8056 H 1 <0> 0.0970 47 H21 2.5600 -8.4182 8.2894 H 1 <0> 0.0730 48 H22 4.3359 -8.3066 8.2454 H 1 <0> 0.0711 49 H23 3.5530 -9.1822 10.4292 H 1 <0> 0.0680 50 H24 4.3506 -7.6028 10.6230 H 1 <0> 0.0632 51 H25 1.3390 -8.0656 10.4405 H 1 <0> 0.0633 52 H26 2.2451 -7.7028 11.9290 H 1 <0> 0.0655 53 H27 1.2014 -5.6540 11.0007 H 1 <0> 0.0657 54 H28 2.9773 -5.5424 10.9568 H 1 <0> 0.0657 55 H29 1.9843 -4.7784 8.8169 H 1 <0> 0.0646 56 H30 1.1867 -6.3579 8.6231 H 1 <0> 0.0644 57 H31 1.2937 -6.5628 6.7041 H 1 <0> 0.3842 58 H32 1.6771 -0.2977 1.4371 H 1 <0> 0.4275 @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 6 1 10 3 58 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 34 1 15 5 35 1 16 5 36 1 17 6 7 1 18 6 37 1 19 6 38 1 20 7 8 3 21 8 9 1 22 9 10 1 23 9 39 1 24 9 40 1 25 10 11 1 26 11 12 2 27 11 13 1 28 13 14 1 29 13 20 1 30 13 26 1 31 14 19 ar 32 14 15 ar 33 15 16 ar 34 15 41 1 35 16 17 ar 36 16 42 1 37 17 18 ar 38 17 43 1 39 18 19 ar 40 18 44 1 41 19 45 1 42 20 25 1 43 20 21 1 44 20 46 1 45 21 22 1 46 21 47 1 47 21 48 1 48 22 23 1 49 22 49 1 50 22 50 1 51 23 24 1 52 23 51 1 53 23 52 1 54 24 25 1 55 24 53 1 56 24 54 1 57 25 55 1 58 25 56 1 59 26 57 1 @MOLECULE ZINC01530749 62 64 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.4111 -7.2623 3.2524 C.3 1 <0> -0.1554 2 C2 2.8946 -7.2909 3.0521 C.3 1 <0> 0.0578 3 O1 2.5272 -6.3320 2.0583 O.3 1 <0> -0.3325 4 C3 1.2218 -6.2305 1.7625 C.2 1 <0> 0.4502 5 O2 0.4178 -6.9326 2.3286 O.2 1 <0> -0.4666 6 C4 0.7592 -5.2409 0.7245 C.3 1 <0> 0.0306 7 H1 1.6111 -4.9158 0.1272 H 1 <0> 0.1781 8 C5 0.1310 -4.0304 1.4180 C.3 1 <0> -0.1332 9 C6 -0.2254 -2.9717 0.3726 C.3 1 <0> -0.0977 10 C7 -0.8441 -1.7794 1.0557 C.ar 1 <0> -0.0989 11 C8 -2.2121 -1.7255 1.2473 C.ar 1 <0> -0.1127 12 C9 -2.7796 -0.6318 1.8740 C.ar 1 <0> -0.1137 13 C10 -1.9792 0.4077 2.3094 C.ar 1 <0> -0.1118 14 C11 -0.6111 0.3534 2.1186 C.ar 1 <0> -0.1165 15 C12 -0.0431 -0.7423 1.4958 C.ar 1 <0> -0.1111 16 N1 -0.2368 -5.8765 -0.1485 N.4 1 <0> -0.4813 17 C13 -0.2074 -5.2379 -1.4711 C.3 1 <0> -0.0204 18 H2 -0.5878 -4.2196 -1.3914 H 1 <0> 0.1738 19 C14 1.2316 -5.2056 -1.9899 C.3 1 <0> -0.1918 20 C15 -1.0685 -6.0226 -2.4270 C.2 1 <0> 0.4863 21 O3 -1.6495 -7.0159 -2.0442 O.2 1 <0> -0.4451 22 N2 -1.1929 -5.6204 -3.7074 N.am 1 <0> -0.5736 23 C16 -0.4169 -4.4912 -4.2310 C.3 1 <0> 0.1404 24 C17 -1.3113 -3.5986 -5.0542 C.ar 1 <0> -0.1122 25 C18 -0.8181 -2.3562 -5.4294 C.ar 1 <0> -0.1126 26 C19 -1.5851 -1.4992 -6.1913 C.ar 1 <0> -0.1266 27 C20 -2.8542 -1.8817 -6.5850 C.ar 1 <0> -0.1112 28 C21 -3.3466 -3.1139 -6.2095 C.ar 1 <0> -0.1200 29 C22 -2.5785 -3.9768 -5.4369 C.ar 1 <0> -0.0521 30 C23 -3.1922 -5.2942 -5.0422 C.3 1 <0> -0.0855 31 C24 -2.1087 -6.3008 -4.6380 C.3 1 <0> 0.0749 32 H3 -1.5602 -6.6301 -5.5204 H 1 <0> 0.0794 33 C25 -2.7393 -7.4877 -3.9562 C.2 1 <0> 0.5124 34 O4 -3.5257 -7.3177 -3.0401 O.co2 1 <0> -0.6664 35 O5 -2.4631 -8.6179 -4.3208 O.co2 1 <0> -0.6859 36 H4 4.6914 -7.9938 4.0103 H 1 <0> 0.0893 37 H5 4.9064 -7.5053 2.3123 H 1 <0> 0.0713 38 H6 4.7160 -6.2675 3.5772 H 1 <0> 0.0709 39 H7 2.5897 -8.2857 2.7273 H 1 <0> 0.0796 40 H8 2.3993 -7.0479 3.9921 H 1 <0> 0.0790 41 H9 -0.7723 -4.3408 1.9433 H 1 <0> 0.1055 42 H10 0.8406 -3.6118 2.1317 H 1 <0> 0.1245 43 H11 0.6779 -2.6612 -0.1527 H 1 <0> 0.0955 44 H12 -0.9350 -3.3902 -0.3411 H 1 <0> 0.0799 45 H13 -2.8374 -2.5376 0.9071 H 1 <0> 0.1233 46 H14 -3.8484 -0.5893 2.0230 H 1 <0> 0.1266 47 H15 -2.4227 1.2625 2.7983 H 1 <0> 0.1255 48 H16 0.0142 1.1657 2.4585 H 1 <0> 0.1257 49 H17 1.0261 -0.7864 1.3501 H 1 <0> 0.1240 50 H18 -0.0228 -6.8579 -0.2440 H 1 <0> 0.4372 51 H19 1.2336 -5.3751 -3.0666 H 1 <0> 0.1146 52 H20 1.6738 -4.2328 -1.7745 H 1 <0> 0.1027 53 H21 1.8128 -5.9857 -1.4982 H 1 <0> 0.0896 54 H22 -0.0006 -3.9210 -3.4005 H 1 <0> 0.0863 55 H23 0.3941 -4.8668 -4.8550 H 1 <0> 0.0881 56 H24 0.1735 -2.0582 -5.1222 H 1 <0> 0.1212 57 H25 -1.1959 -0.5338 -6.4793 H 1 <0> 0.1229 58 H26 -3.4580 -1.2173 -7.1853 H 1 <0> 0.1231 59 H27 -4.3380 -3.4108 -6.5182 H 1 <0> 0.1243 60 H28 -3.8696 -5.1369 -4.2028 H 1 <0> 0.0932 61 H29 -3.7547 -5.6946 -5.8857 H 1 <0> 0.0847 62 H30 -1.1551 -5.7703 0.2559 H 1 <0> 0.4426 @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 4 5 2 10 4 6 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 1 15 8 41 1 16 8 42 1 17 9 10 1 18 9 43 1 19 9 44 1 20 10 15 ar 21 10 11 ar 22 11 12 ar 23 11 45 1 24 12 13 ar 25 12 46 1 26 13 14 ar 27 13 47 1 28 14 15 ar 29 14 48 1 30 15 49 1 31 16 17 1 32 16 50 1 33 16 62 1 34 17 18 1 35 17 19 1 36 17 20 1 37 19 51 1 38 19 52 1 39 19 53 1 40 20 21 2 41 20 22 am 42 22 31 1 43 22 23 1 44 23 24 1 45 23 54 1 46 23 55 1 47 24 29 ar 48 24 25 ar 49 25 26 ar 50 25 56 1 51 26 27 ar 52 26 57 1 53 27 28 ar 54 27 58 1 55 28 29 ar 56 28 59 1 57 29 30 1 58 30 31 1 59 30 60 1 60 30 61 1 61 31 32 1 62 31 33 1 63 33 34 2 64 33 35 1 @MOLECULE ZINC01530747 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3399 0.9352 0.8999 C.3 1 <0> -0.0953 2 C2 0.2836 -0.5644 1.0375 C.2 1 <0> 0.1222 3 C3 -0.8421 -1.3315 0.9682 C.2 1 <0> -0.2929 4 C4 -0.4170 -2.7267 1.1571 C.2 1 <0> 0.1912 5 N1 0.8815 -2.7099 1.3208 N.2 1 <0> -0.3029 6 O1 1.3281 -1.3710 1.2425 O.3 1 <0> -0.0735 7 C5 -1.2924 -3.9241 1.1612 C.ar 1 <0> -0.0533 8 C6 -2.5816 -3.8461 1.6848 C.ar 1 <0> -0.0751 9 C7 -3.3920 -4.9633 1.6856 C.ar 1 <0> -0.1039 10 C8 -2.9266 -6.1588 1.1684 C.ar 1 <0> -0.0965 11 C9 -1.6478 -6.2421 0.6478 C.ar 1 <0> -0.1244 12 C10 -0.8309 -5.1298 0.6361 C.ar 1 <0> -0.0841 13 C11 -2.2179 -0.8546 0.7470 C.2 1 <0> 0.5976 14 O2 -2.6536 -0.7585 -0.3844 O.2 1 <0> -0.5095 15 N2 -2.9939 -0.5246 1.7983 N.am 1 <0> -0.7031 16 C12 -4.3624 -0.0503 1.5782 C.3 1 <0> 0.0665 17 H1 -4.4952 0.4035 0.5961 H 1 <0> 0.1427 18 C13 -4.8918 0.8177 2.7210 C.3 1 <0> 0.1282 19 H2 -4.2164 1.0063 3.5555 H 1 <0> 0.1533 20 N3 -5.8938 -0.2600 2.8675 N.am 1 <0> -0.5205 21 C14 -5.4109 -1.0851 1.9028 C.2 1 <0> 0.5055 22 O3 -5.6986 -2.1850 1.4803 O.2 1 <0> -0.3792 23 C15 -7.2906 0.1734 2.7884 C.3 1 <0> 0.0136 24 H3 -7.6098 0.5459 3.7618 H 1 <0> 0.1004 25 C16 -7.4343 1.3067 1.7277 C.3 1 <0> 0.0294 26 S1 -5.8746 2.2619 2.1372 S.3 1 <0> -0.3306 27 C17 -8.6904 2.1470 1.9664 C.3 1 <0> -0.1206 28 C18 -7.3937 0.7534 0.3018 C.3 1 <0> -0.1410 29 C19 -8.1556 -0.9950 2.3913 C.2 1 <0> 0.4983 30 O4 -7.7163 -2.1302 2.4610 O.co2 1 <0> -0.6431 31 O5 -9.2947 -0.8051 2.0004 O.co2 1 <0> -0.6794 32 H4 1.3728 1.2702 0.9940 H 1 <0> 0.0930 33 H5 -0.0487 1.2253 -0.0763 H 1 <0> 0.1032 34 H6 -0.2638 1.3948 1.6825 H 1 <0> 0.1017 35 H7 -2.9457 -2.9134 2.0895 H 1 <0> 0.1246 36 H8 -4.3912 -4.9040 2.0911 H 1 <0> 0.1392 37 H9 -3.5641 -7.0307 1.1713 H 1 <0> 0.1293 38 H10 -1.2894 -7.1783 0.2459 H 1 <0> 0.1290 39 H11 0.1657 -5.1947 0.2250 H 1 <0> 0.1270 40 H12 -2.6464 -0.6013 2.7007 H 1 <0> 0.4067 41 H13 -8.6387 2.6053 2.9540 H 1 <0> 0.0611 42 H14 -8.7558 2.9264 1.2071 H 1 <0> 0.0571 43 H15 -9.5715 1.5080 1.9080 H 1 <0> 0.1016 44 H16 -8.2120 0.0469 0.1628 H 1 <0> 0.0958 45 H17 -7.4968 1.5732 -0.4091 H 1 <0> 0.0641 46 H18 -6.4434 0.2460 0.1359 H 1 <0> 0.0462 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 13 1 9 4 5 2 10 4 7 1 11 5 6 1 12 7 12 ar 13 7 8 ar 14 8 9 ar 15 8 35 1 16 9 10 ar 17 9 36 1 18 10 11 ar 19 10 37 1 20 11 12 ar 21 11 38 1 22 12 39 1 23 13 14 2 24 13 15 am 25 15 16 1 26 15 40 1 27 16 17 1 28 16 21 1 29 16 18 1 30 18 19 1 31 18 26 1 32 18 20 1 33 20 21 am 34 20 23 1 35 21 22 2 36 23 24 1 37 23 25 1 38 23 29 1 39 25 26 1 40 25 27 1 41 25 28 1 42 27 41 1 43 27 42 1 44 27 43 1 45 28 44 1 46 28 45 1 47 28 46 1 48 29 30 2 49 29 31 1 @MOLECULE ZINC01530741 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0473 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.5104 3 C2 -1.3761 -0.5125 0.0124 C.3 1 <0> -0.0075 4 C3 -1.3553 -2.0424 0.0040 C.3 1 <0> -0.1205 5 C4 -2.7691 -2.5640 0.0147 C.2 1 <0> -0.1701 6 C5 -3.1759 -3.4141 -0.9354 C.2 1 <0> 0.0084 7 C6 -2.2617 -3.8737 -2.0162 C.ar 1 <0> -0.0603 8 C7 -1.0502 -4.4584 -1.6510 C.ar 1 <0> -0.1120 9 C8 -0.1817 -4.9254 -2.6144 C.ar 1 <0> -0.1225 10 C9 -0.5309 -4.8091 -3.9481 C.ar 1 <0> -0.1072 11 C10 -1.7216 -4.2226 -4.3099 C.ar 1 <0> -0.1263 12 C11 -2.6129 -3.7258 -3.3561 C.ar 1 <0> -0.0535 13 C12 -3.8344 -3.0498 -3.9297 C.3 1 <0> -0.0765 14 C13 -4.7567 -2.4533 -2.8869 C.3 1 <0> -0.0806 15 C14 -5.3648 -3.4987 -1.9877 C.ar 1 <0> -0.0737 16 C15 -4.5615 -3.9515 -0.9605 C.ar 1 <0> -0.0697 17 C16 -5.0352 -4.8627 -0.0270 C.ar 1 <0> -0.0955 18 C17 -6.3272 -5.3414 -0.1696 C.ar 1 <0> -0.1191 19 C18 -7.1195 -4.9199 -1.2225 C.ar 1 <0> -0.1080 20 C19 -6.6408 -3.9814 -2.1491 C.ar 1 <0> -0.1083 21 H1 1.0047 1.8421 0.0024 H 1 <0> 0.1266 22 H2 -0.5450 1.8259 -0.8730 H 1 <0> 0.1232 23 H3 -0.5280 1.8163 0.9069 H 1 <0> 0.1239 24 H4 0.4744 -0.3295 -0.8281 H 1 <0> 0.4301 25 H5 -1.8863 -0.1610 0.9092 H 1 <0> 0.1332 26 H6 -1.9033 -0.1515 -0.8706 H 1 <0> 0.1314 27 H7 -0.8451 -2.3939 -0.8928 H 1 <0> 0.0991 28 H8 -0.8281 -2.4035 0.8871 H 1 <0> 0.0962 29 H9 -3.4541 -2.2517 0.7892 H 1 <0> 0.1310 30 H10 -0.7900 -4.5458 -0.6065 H 1 <0> 0.1235 31 H11 0.7582 -5.3762 -2.3319 H 1 <0> 0.1290 32 H12 0.1367 -5.1814 -4.7112 H 1 <0> 0.1265 33 H13 -1.9733 -4.1443 -5.3573 H 1 <0> 0.1247 34 H14 -3.5084 -2.2546 -4.6003 H 1 <0> 0.0855 35 H15 -4.3952 -3.7815 -4.5113 H 1 <0> 0.0834 36 H16 -4.1905 -1.7497 -2.2766 H 1 <0> 0.0703 37 H17 -5.5577 -1.9136 -3.3920 H 1 <0> 0.0793 38 H18 -4.4114 -5.1904 0.7915 H 1 <0> 0.1267 39 H19 -6.7188 -6.0491 0.5460 H 1 <0> 0.1278 40 H20 -8.1181 -5.3161 -1.3327 H 1 <0> 0.1275 41 H21 -7.2557 -3.6486 -2.9723 H 1 <0> 0.1315 42 H22 0.4901 -0.3383 0.8195 H 1 <0> 0.4302 @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 42 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 2 15 5 29 1 16 6 16 1 17 6 7 1 18 7 12 ar 19 7 8 ar 20 8 9 ar 21 8 30 1 22 9 10 ar 23 9 31 1 24 10 11 ar 25 10 32 1 26 11 12 ar 27 11 33 1 28 12 13 1 29 13 14 1 30 13 34 1 31 13 35 1 32 14 15 1 33 14 36 1 34 14 37 1 35 15 20 ar 36 15 16 ar 37 16 17 ar 38 17 18 ar 39 17 38 1 40 18 19 ar 41 18 39 1 42 19 20 ar 43 19 40 1 44 20 41 1 @MOLECULE ZINC01530736 43 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4808 0.1753 0.0737 C.3 1 <0> 0.1181 2 N1 -0.0259 0.0092 0.0302 N.pl3 1 <0> -0.7888 3 C2 0.6347 -0.6086 1.0851 C.2 1 <0> 0.5207 4 C3 0.7444 -1.9344 1.1165 C.2 1 <0> -0.2551 5 N2 0.2788 -2.7433 -0.0332 N.pl3 1 <0> 0.0657 6 O1 -0.1103 -2.1966 -1.0389 O.2 1 <0> -0.1809 7 O2 0.2878 -3.9504 0.0338 O.3 1 <0> -0.2036 8 N3 1.1809 0.1581 2.1072 N.pl3 1 <0> -0.7225 9 C4 1.1592 1.6203 2.0178 C.3 1 <0> 0.1400 10 C5 1.9279 2.2149 3.1996 C.3 1 <0> -0.1105 11 S1 1.9011 4.0253 3.0889 S.3 1 <0> -0.2096 12 C6 2.8417 4.5678 4.5421 C.3 1 <0> -0.0235 13 C7 2.8968 6.0735 4.5714 C.2 1 <0> 0.0690 14 C8 3.8950 6.7593 3.9578 C.2 1 <0> -0.1569 15 S2 3.4204 8.4389 4.3351 S.3 1 <0> 0.1891 16 C9 2.0288 8.0933 5.2165 C.2 1 <0> -0.0627 17 N4 1.9752 6.7850 5.1891 N.2 1 <0> -0.4565 18 C10 1.0732 9.0560 5.8729 C.3 1 <0> 0.1015 19 N5 1.5123 9.3196 7.2497 N.4 1 <0> -0.3869 20 C11 2.8073 10.0127 7.2264 C.3 1 <0> -0.0585 21 C12 0.5182 10.1621 7.9280 C.3 1 <0> -0.0467 22 H1 -1.7594 0.6996 0.9878 H 1 <0> 0.0423 23 H2 -1.8064 0.7539 -0.7907 H 1 <0> 0.0831 24 H3 -1.9590 -0.8040 0.0564 H 1 <0> 0.0480 25 H4 0.4763 0.3304 -0.7351 H 1 <0> 0.4140 26 H5 1.1729 -2.4205 1.9805 H 1 <0> 0.1753 27 H6 1.5765 -0.2747 2.8799 H 1 <0> 0.4122 28 H7 1.6274 1.9342 1.0849 H 1 <0> 0.0818 29 H8 0.1274 1.9705 2.0424 H 1 <0> 0.0787 30 H9 1.4597 1.9009 4.1325 H 1 <0> 0.0936 31 H10 2.9598 1.8646 3.1751 H 1 <0> 0.0954 32 H11 2.3543 4.2044 5.4468 H 1 <0> 0.1049 33 H12 3.8544 4.1680 4.4893 H 1 <0> 0.1077 34 H13 4.7414 6.3912 3.3971 H 1 <0> 0.2151 35 H14 1.0560 9.9903 5.3118 H 1 <0> 0.1541 36 H15 0.0732 8.6224 5.8873 H 1 <0> 0.1591 37 H16 3.1332 10.2083 8.2480 H 1 <0> 0.1327 38 H17 3.5450 9.3876 6.7231 H 1 <0> 0.1153 39 H18 2.7047 10.9565 6.6908 H 1 <0> 0.1294 40 H19 -0.4427 9.6478 7.9453 H 1 <0> 0.1278 41 H20 0.8441 10.3577 8.9496 H 1 <0> 0.1298 42 H21 0.4156 11.1058 7.3924 H 1 <0> 0.1267 43 H22 1.6073 8.4460 7.7456 H 1 <0> 0.4318 @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 1 30 16 17 2 31 16 18 1 32 18 19 1 33 18 35 1 34 18 36 1 35 19 20 1 36 19 21 1 37 19 43 1 38 20 37 1 39 20 38 1 40 20 39 1 41 21 40 1 42 21 41 1 43 21 42 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 ZINC04215257 65 69 0 0 0 SMALL USER_CHARGES 8-[2-[(4-hydroxy-6-methyl-3-pyridyl)carbonylamino]-2-(4-hydroxyphenyl)-acetyl]amino-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]-7-oxo-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylic acid @ATOM 1 C1 -0.0304 0.1846 0.2522 C.3 1 <0> -0.1250 2 C2 -0.7483 0.7239 1.4625 C.2 1 <0> 0.1361 3 C3 -2.1245 0.8183 1.4475 C.2 1 <0> -0.2181 4 C4 -2.7841 1.3117 2.5695 C.2 1 <0> 0.3329 5 C5 -2.0095 1.6956 3.6795 C.2 1 <0> -0.2470 6 C6 -0.6220 1.5708 3.6053 C.2 1 <0> 0.1638 7 N1 -0.0482 1.1030 2.5165 N.pl3 1 <0> -0.5280 8 C7 -2.6526 2.2203 4.8993 C.2 1 <0> 0.5729 9 O1 -3.8628 2.3243 4.9519 O.2 1 <0> -0.4822 10 N2 -1.8985 2.5844 5.9554 N.am 1 <0> -0.7177 11 C8 -2.5370 3.1054 7.1666 C.3 1 <0> 0.1777 12 H1 -3.4887 2.5976 7.3228 H 1 <0> 0.1298 13 C9 -2.7767 4.5851 7.0113 C.ar 1 <0> -0.1093 14 C10 -1.8184 5.3802 6.4104 C.ar 1 <0> -0.0797 15 C11 -2.0381 6.7359 6.2617 C.ar 1 <0> -0.1455 16 C12 -3.2170 7.3013 6.7258 C.ar 1 <0> 0.1127 17 C13 -4.1745 6.5023 7.3335 C.ar 1 <0> -0.1354 18 C14 -3.9522 5.1462 7.4751 C.ar 1 <0> -0.0767 19 O2 -3.4331 8.6356 6.5858 O.3 1 <0> -0.5003 20 C15 -1.6383 2.8638 8.3519 C.2 1 <0> 0.5282 21 O3 -0.5696 2.3109 8.1999 O.2 1 <0> -0.5262 22 N3 -2.0221 3.2623 9.5809 N.am 1 <0> -0.6911 23 C16 -1.1485 3.0274 10.7332 C.3 1 <0> 0.1256 24 H2 -0.0981 2.9473 10.4531 H 1 <0> 0.1465 25 C17 -1.3927 3.9949 11.8797 C.3 1 <0> 0.1317 26 H3 -0.5055 4.3482 12.4052 H 1 <0> 0.1538 27 N4 -2.1044 2.8120 12.4710 N.am 1 <0> -0.5678 28 C18 -1.6191 1.8957 11.6198 C.2 1 <0> 0.5407 29 O4 -1.5764 0.6843 11.5787 O.2 1 <0> -0.4365 30 C19 -3.0413 2.8511 13.5221 C.2 1 <0> 0.1776 31 C20 -3.6624 3.9777 13.8296 C.2 1 <0> -0.2145 32 C21 -3.4838 5.3324 13.2250 C.3 1 <0> -0.0164 33 S1 -2.6907 5.2442 11.5896 S.3 1 <0> -0.2135 34 C22 -4.6837 3.8824 14.9336 C.3 1 <0> -0.0474 35 S2 -3.9766 4.5330 16.4674 S.3 1 <0> 0.0286 36 C23 -5.3441 4.3061 17.5551 C.2 1 <0> 0.2228 37 N5 -6.5171 3.8005 17.2409 N.2 1 <0> -0.3290 38 N6 -7.2852 3.7732 18.2698 N.2 1 <0> -0.0317 39 N7 -6.6760 4.2587 19.2968 N.2 1 <0> -0.0943 40 N8 -5.3874 4.6247 18.8703 N.pl3 1 <0> -0.3723 41 C24 -4.3199 5.2221 19.6765 C.3 1 <0> 0.0893 42 C25 -3.3320 1.6250 14.2870 C.2 1 <0> 0.4951 43 O5 -2.6499 1.3331 15.2492 O.co2 1 <0> -0.5994 44 O6 -4.1351 1.4143 2.5941 O.2 1 <0> -0.5535 45 H4 0.0775 -0.8960 0.3452 H 1 <0> 0.0935 46 H5 0.9557 0.6434 0.1802 H 1 <0> 0.0796 47 H6 -0.6053 0.4164 -0.6445 H 1 <0> 0.0976 48 H7 -2.6835 0.5130 0.5754 H 1 <0> 0.1555 49 H8 -0.0129 1.8607 4.4487 H 1 <0> 0.1779 50 H9 -0.9330 2.5014 5.9135 H 1 <0> 0.4009 51 H10 -0.8989 4.9403 6.0532 H 1 <0> 0.1225 52 H11 -1.2913 7.3558 5.7880 H 1 <0> 0.1278 53 H12 -5.0932 6.9400 7.6952 H 1 <0> 0.1327 54 H13 -4.6973 4.5238 7.9481 H 1 <0> 0.1334 55 H14 -3.1173 9.1656 7.3305 H 1 <0> 0.3909 56 H15 -2.8769 3.7044 9.7025 H 1 <0> 0.4190 57 H16 -4.4599 5.8062 13.1211 H 1 <0> 0.1223 58 H17 -2.8654 5.9381 13.8873 H 1 <0> 0.0975 59 H18 -5.5651 4.4645 14.6643 H 1 <0> 0.1058 60 H19 -4.9668 2.8397 15.0776 H 1 <0> 0.1270 61 H20 -4.3999 6.3084 19.6378 H 1 <0> 0.0913 62 H21 -4.4141 4.8874 20.7096 H 1 <0> 0.1030 63 H22 -3.3513 4.9148 19.2819 H 1 <0> 0.1011 64 H23 0.9489 1.0324 2.4866 H 1 <0> 0.4331 65 O7 -4.3544 0.8277 13.9190 O.co2 1 <0> -0.7197 @BOND 1 1 2 1 2 1 45 1 3 1 46 1 4 1 47 1 5 2 7 1 6 2 3 2 7 3 48 1 8 3 4 1 9 4 44 2 10 4 5 1 11 5 8 1 12 5 6 2 13 6 49 1 14 6 7 1 15 7 64 1 16 8 9 2 17 8 10 am 18 10 11 1 19 10 50 1 20 11 12 1 21 11 13 1 22 11 20 1 23 13 18 ar 24 13 14 ar 25 14 15 ar 26 14 51 1 27 15 16 ar 28 15 52 1 29 16 17 ar 30 16 19 1 31 17 18 ar 32 17 53 1 33 18 54 1 34 19 55 1 35 20 21 2 36 20 22 am 37 22 23 1 38 22 56 1 39 23 24 1 40 23 28 1 41 23 25 1 42 25 26 1 43 25 33 1 44 25 27 1 45 27 28 am 46 27 30 1 47 28 29 2 48 30 31 2 49 30 42 1 50 31 32 1 51 31 34 1 52 32 33 1 53 32 57 1 54 32 58 1 55 34 35 1 56 34 59 1 57 34 60 1 58 35 36 1 59 36 40 1 60 36 37 2 61 37 38 1 62 38 39 2 63 39 40 1 64 40 41 1 65 41 61 1 66 41 62 1 67 41 63 1 68 42 43 2 69 42 65 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 ZINC01530716 43 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0823 1.4510 -0.2163 C.3 1 <0> -0.1873 2 C2 0.0237 -0.0664 -0.0289 C.3 1 <0> -0.0192 3 N1 -1.3740 -0.4850 0.1418 N.4 1 <0> -0.3820 4 C3 -2.1159 -0.2330 -1.1009 C.3 1 <0> -0.0140 5 C4 -3.5996 -0.5332 -0.8788 C.3 1 <0> -0.1894 6 C5 -1.4206 -1.9189 0.4577 C.3 1 <0> -0.0272 7 C6 -0.7562 -2.1642 1.8139 C.3 1 <0> 0.1000 8 N2 -0.8026 -3.5942 2.1289 N.am 1 <0> -0.7385 9 C7 -0.2733 -4.0476 3.2824 C.2 1 <0> 0.5796 10 O1 0.2431 -3.2696 4.0619 O.2 1 <0> -0.5100 11 C8 -0.3200 -5.4846 3.5990 C.ar 1 <0> -0.2394 12 C9 -0.9083 -6.3825 2.7014 C.ar 1 <0> 0.0118 13 C10 -0.9514 -7.7152 2.9955 C.ar 1 <0> -0.1594 14 C11 -0.4107 -8.1907 4.1899 C.ar 1 <0> 0.3057 15 C12 0.1761 -7.3113 5.0909 C.ar 1 <0> -0.2971 16 C13 0.2305 -5.9594 4.7995 C.ar 1 <0> 0.2493 17 O2 0.8078 -5.0965 5.6730 O.3 1 <0> -0.2775 18 C14 1.3467 -5.6527 6.8740 C.3 1 <0> 0.0171 19 N3 -0.4597 -9.5504 4.4802 N.pl3 1 <0> -0.8488 20 Cl1 -1.6834 -8.8231 1.8773 Cl 1 <0> -0.0598 21 H1 1.1228 1.7753 -0.2311 H 1 <0> 0.1073 22 H2 -0.3953 1.7194 -1.1586 H 1 <0> 0.0809 23 H3 -0.4388 1.9392 0.6072 H 1 <0> 0.0808 24 H4 0.4455 -0.5574 -0.9059 H 1 <0> 0.1316 25 H5 0.5971 -0.3457 0.8550 H 1 <0> 0.1339 26 H6 -1.9958 0.8109 -1.3904 H 1 <0> 0.1348 27 H7 -1.7294 -0.8761 -1.8915 H 1 <0> 0.1306 28 H8 -3.7314 -1.6000 -0.6980 H 1 <0> 0.0804 29 H9 -3.9590 0.0285 -0.0166 H 1 <0> 0.0808 30 H10 -4.1656 -0.2421 -1.7637 H 1 <0> 0.1072 31 H11 -2.4588 -2.2488 0.4968 H 1 <0> 0.1395 32 H12 -0.8905 -2.4782 -0.3132 H 1 <0> 0.1374 33 H13 0.2820 -1.8343 1.7748 H 1 <0> 0.0888 34 H14 -1.2864 -1.6049 2.5847 H 1 <0> 0.0887 35 H15 -1.2144 -4.2146 1.5073 H 1 <0> 0.4036 36 H16 -1.3292 -6.0208 1.7749 H 1 <0> 0.1376 37 H17 0.5936 -7.6827 6.0151 H 1 <0> 0.1469 38 H18 0.5529 -6.1481 7.4331 H 1 <0> 0.0616 39 H19 2.1212 -6.3775 6.6232 H 1 <0> 0.0615 40 H20 1.7770 -4.8568 7.4819 H 1 <0> 0.1082 41 H21 -0.8694 -10.1659 3.8524 H 1 <0> 0.4093 42 H22 -0.0842 -9.8829 5.3105 H 1 <0> 0.4097 43 H23 -1.7925 0.0392 0.8955 H 1 <0> 0.4250 @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 6 1 10 3 43 1 11 4 5 1 12 4 26 1 13 4 27 1 14 5 28 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 am 24 8 35 1 25 9 10 2 26 9 11 1 27 11 16 ar 28 11 12 ar 29 12 13 ar 30 12 36 1 31 13 14 ar 32 13 20 1 33 14 15 ar 34 14 19 1 35 15 16 ar 36 15 37 1 37 16 17 1 38 17 18 1 39 18 38 1 40 18 39 1 41 18 40 1 42 19 41 1 43 19 42 1 @MOLECULE ZINC01530713 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1686 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1116 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1773 4 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.0415 5 H1 -1.9605 -0.1726 -0.8702 H 1 <0> 0.1811 6 C5 -1.4129 -2.0405 0.0046 C.2 1 <0> 0.4575 7 O1 -1.5765 -2.6526 1.0334 O.2 1 <0> -0.4848 8 O2 -1.2129 -2.7027 -1.1457 O.3 1 <0> -0.3206 9 C6 -1.2058 -4.1301 -1.0798 C.3 1 <0> 0.0681 10 C7 -0.9657 -4.7040 -2.4776 C.3 1 <0> 0.0710 11 O3 0.3420 -4.3397 -2.9240 O.3 1 <0> -0.3926 12 C8 0.6688 -4.8286 -4.2263 C.3 1 <0> 0.3011 13 N1 2.0235 -4.3998 -4.5832 N.pl3 1 <0> -0.4640 14 C9 2.8649 -3.6553 -3.8082 C.2 1 <0> 0.2195 15 N2 3.9870 -3.4606 -4.4371 N.2 1 <0> -0.4193 16 C10 3.9334 -4.0660 -5.6485 C.2 1 <0> -0.1424 17 C11 2.6788 -4.6776 -5.7520 C.2 1 <0> 0.3172 18 N3 2.3622 -5.3576 -6.8601 N.2 1 <0> -0.5894 19 C12 3.2119 -5.4653 -7.8571 C.2 1 <0> 0.6647 20 N4 4.4490 -4.8947 -7.8142 N.am 1 <0> -0.6567 21 H2 5.0523 -4.9933 -8.5673 H 1 <0> 0.4227 22 C13 4.8362 -4.1853 -6.7309 C.2 1 <0> 0.5949 23 O4 5.9413 -3.6728 -6.6822 O.2 1 <0> -0.5007 24 N5 2.8430 -6.1731 -8.9734 N.pl3 1 <0> -0.8144 25 N6 -2.1209 -0.0599 1.2215 N.4 1 <0> -0.6254 26 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0952 27 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0803 28 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0559 29 H6 0.5123 -0.3556 -0.8948 H 1 <0> 0.1339 30 H7 0.7568 -1.6008 1.2356 H 1 <0> 0.0725 31 H8 1.7647 -0.1336 1.2338 H 1 <0> 0.0963 32 H9 0.2319 -0.1594 2.1383 H 1 <0> 0.0576 33 H10 -0.4108 -4.4590 -0.4105 H 1 <0> 0.0937 34 H11 -2.1664 -4.4812 -0.7030 H 1 <0> 0.1024 35 H12 -1.0484 -5.7904 -2.4435 H 1 <0> 0.0943 36 H13 -1.7094 -4.3045 -3.1671 H 1 <0> 0.0770 37 H14 0.6200 -5.9175 -4.2285 H 1 <0> 0.0845 38 H15 -0.0409 -4.4316 -4.9521 H 1 <0> 0.0844 39 H16 2.6337 -3.2833 -2.8210 H 1 <0> 0.2196 40 H17 1.9660 -6.5852 -9.0186 H 1 <0> 0.4305 41 H18 3.4592 -6.2614 -9.7173 H 1 <0> 0.4204 42 H19 -1.6329 -0.3941 2.0389 H 1 <0> 0.4413 43 H20 -2.1346 0.9490 1.2270 H 1 <0> 0.4471 44 H21 -3.0675 -0.4091 1.2287 H 1 <0> 0.4419 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 4 1 7 2 29 1 8 3 30 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 6 1 13 4 25 1 14 6 7 2 15 6 8 1 16 8 9 1 17 9 10 1 18 9 33 1 19 9 34 1 20 10 11 1 21 10 35 1 22 10 36 1 23 11 12 1 24 12 13 1 25 12 37 1 26 12 38 1 27 13 17 1 28 13 14 1 29 14 15 2 30 14 39 1 31 15 16 1 32 16 22 1 33 16 17 2 34 17 18 1 35 18 19 2 36 19 20 1 37 19 24 1 38 20 21 1 39 20 22 am 40 22 23 2 41 24 40 1 42 24 41 1 43 25 42 1 44 25 43 1 45 25 44 1 @MOLECULE ZINC01530710 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1476 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0635 3 C3 0.7893 -0.5178 -1.1863 C.2 1 <0> 0.5075 4 O1 0.5466 -0.3378 -2.3604 O.2 1 <0> -0.4433 5 N1 1.8173 -1.2167 -0.6631 N.am 1 <0> -0.5882 6 C4 1.7691 -1.2024 0.6752 C.2 1 <0> 0.6477 7 O2 2.5806 -1.7587 1.3874 O.2 1 <0> -0.4695 8 O3 0.7214 -0.5036 1.1396 O.3 1 <0> -0.2945 9 C5 2.8464 -1.8991 -1.4515 C.3 1 <0> 0.0860 10 C6 -1.4240 -0.5581 -0.0160 C.3 1 <0> -0.1475 11 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0715 12 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0951 13 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0919 14 H4 3.6755 -1.2160 -1.6358 H 1 <0> 0.0799 15 H5 3.2074 -2.7689 -0.9026 H 1 <0> 0.0955 16 H6 2.4219 -2.2203 -2.4027 H 1 <0> 0.0934 17 H7 -1.9354 -0.2158 -0.9157 H 1 <0> 0.0949 18 H8 -1.3907 -1.6475 -0.0093 H 1 <0> 0.0719 19 H9 -1.9619 -0.2055 0.8640 H 1 <0> 0.0919 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 8 1 6 2 3 1 7 2 10 1 8 3 4 2 9 3 5 am 10 5 6 am 11 5 9 1 12 6 7 2 13 6 8 1 14 9 14 1 15 9 15 1 16 9 16 1 17 10 17 1 18 10 18 1 19 10 19 1 @MOLECULE ZINC01530701 33 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1502 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1328 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1067 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.0584 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1409 6 C6 -0.6964 -2.5569 -1.2543 C.3 1 <0> 0.0952 7 O1 -1.3876 -2.0835 -2.4120 O.3 1 <0> -0.3554 8 C7 -0.8825 -2.4319 -3.6105 C.2 1 <0> 0.6503 9 O2 0.1178 -3.1191 -3.6717 O.2 1 <0> -0.5719 10 N1 -1.4864 -2.0184 -4.7422 N.am 1 <0> -0.8250 11 C8 -0.6726 -2.5703 1.2440 C.3 1 <0> 0.0952 12 O3 -1.3414 -2.1095 2.4197 O.3 1 <0> -0.3554 13 C9 -0.8136 -2.4706 3.6045 C.2 1 <0> 0.6503 14 O4 0.1876 -3.1583 3.6392 O.2 1 <0> -0.5719 15 N2 -1.3957 -2.0694 4.7519 N.am 1 <0> -0.8250 16 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0538 17 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0542 18 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0542 19 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0619 20 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0619 21 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.0745 22 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0745 23 H8 -3.3751 -2.2320 -0.8677 H 1 <0> 0.0672 24 H9 -2.8332 -3.6829 0.0093 H 1 <0> 0.0567 25 H10 -3.3581 -2.2415 0.9121 H 1 <0> 0.0672 26 H11 0.3262 -2.1796 -1.2621 H 1 <0> 0.0777 27 H12 -0.6816 -3.6468 -1.2603 H 1 <0> 0.0741 28 H13 -2.2849 -1.4699 -4.6933 H 1 <0> 0.4093 29 H14 -1.1225 -2.2694 -5.6057 H 1 <0> 0.4273 30 H15 -0.6578 -3.6602 1.2380 H 1 <0> 0.0741 31 H16 0.3500 -2.1930 1.2363 H 1 <0> 0.0777 32 H17 -2.1950 -1.5204 4.7242 H 1 <0> 0.4093 33 H18 -1.0155 -2.3296 5.6055 H 1 <0> 0.4273 @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 6 1 13 4 11 1 14 5 23 1 15 5 24 1 16 5 25 1 17 6 7 1 18 6 26 1 19 6 27 1 20 7 8 1 21 8 9 2 22 8 10 am 23 10 28 1 24 10 29 1 25 11 12 1 26 11 30 1 27 11 31 1 28 12 13 1 29 13 14 2 30 13 15 am 31 15 32 1 32 15 33 1 @MOLECULE ZINC01530697 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.1751 3.9957 0.6546 C.3 1 <0> -0.0543 2 N1 2.2566 3.2865 -0.2461 N.4 1 <0> -0.3805 3 C2 2.9839 2.8604 -1.4478 C.3 1 <0> -0.0069 4 C3 2.0144 2.1926 -2.4254 C.3 1 <0> -0.1470 5 C4 1.3787 0.9728 -1.7522 C.3 1 <0> -0.1373 6 C5 0.6861 1.4179 -0.4609 C.3 1 <0> -0.1459 7 C6 1.7047 2.1144 0.4439 C.3 1 <0> 0.0306 8 H1 2.5112 1.4212 0.6833 H 1 <0> 0.1397 9 C7 1.0172 2.5607 1.7358 C.3 1 <0> -0.1811 10 C8 0.5179 1.3320 2.4986 C.3 1 <0> 0.1193 11 N2 -0.2067 1.7623 3.6969 N.pl3 1 <0> -0.5619 12 C9 -1.5768 1.9795 3.5767 C.ar 1 <0> 0.1847 13 C10 -2.1019 2.2735 2.3225 C.ar 1 <0> -0.1647 14 C11 -3.4579 2.4889 2.1663 C.ar 1 <0> -0.0800 15 C12 -4.3044 2.4133 3.2562 C.ar 1 <0> -0.1280 16 C13 -3.7934 2.1236 4.5080 C.ar 1 <0> -0.0546 17 C14 -2.4323 1.9087 4.6726 C.ar 1 <0> -0.1489 18 S1 -1.7980 1.5511 6.2764 S.3 1 <0> 0.0335 19 C15 -0.0680 1.8478 6.1263 C.ar 1 <0> -0.1558 20 C16 0.5259 1.9174 4.8706 C.ar 1 <0> 0.2078 21 C17 1.8931 2.1526 4.7792 C.ar 1 <0> -0.1492 22 C18 2.6556 2.3074 5.9289 C.ar 1 <0> -0.0444 23 C19 2.0545 2.2277 7.1777 C.ar 1 <0> -0.1462 24 C20 0.6983 2.0065 7.2715 C.ar 1 <0> -0.0330 25 S2 4.3878 2.6049 5.8031 S.3 1 <0> -0.1153 26 C21 4.9372 2.7342 7.5270 C.3 1 <0> -0.1430 27 H2 3.9104 3.2946 1.0493 H 1 <0> 0.1239 28 H3 3.6855 4.7861 0.1044 H 1 <0> 0.1271 29 H4 2.6108 4.4326 1.4786 H 1 <0> 0.1242 30 H5 3.4384 3.7292 -1.9240 H 1 <0> 0.1320 31 H6 3.7630 2.1513 -1.1681 H 1 <0> 0.1290 32 H7 1.2349 2.9009 -2.7060 H 1 <0> 0.0879 33 H8 2.5567 1.8754 -3.3161 H 1 <0> 0.1132 34 H9 0.6455 0.5266 -2.4240 H 1 <0> 0.0963 35 H10 2.1522 0.2416 -1.5175 H 1 <0> 0.0830 36 H11 -0.1210 2.1101 -0.7007 H 1 <0> 0.0904 37 H12 0.2788 0.5468 0.0525 H 1 <0> 0.1129 38 H13 1.7276 3.1088 2.3548 H 1 <0> 0.0984 39 H14 0.1728 3.2060 1.4937 H 1 <0> 0.0981 40 H15 -0.1486 0.7534 1.8590 H 1 <0> 0.0974 41 H16 1.3680 0.7151 2.7900 H 1 <0> 0.0952 42 H17 -1.4463 2.3341 1.4664 H 1 <0> 0.1242 43 H18 -3.8576 2.7167 1.1892 H 1 <0> 0.1322 44 H19 -5.3639 2.5805 3.1303 H 1 <0> 0.1363 45 H20 -4.4550 2.0649 5.3596 H 1 <0> 0.1380 46 H21 2.3641 2.2154 3.8093 H 1 <0> 0.1289 47 H22 2.6474 2.3466 8.0724 H 1 <0> 0.1358 48 H23 0.2315 1.9456 8.2436 H 1 <0> 0.1410 49 H24 4.7172 1.8031 8.0493 H 1 <0> 0.0901 50 H25 6.0108 2.9206 7.5532 H 1 <0> 0.1152 51 H26 4.4136 3.5566 8.0145 H 1 <0> 0.0895 52 H27 1.5043 3.9040 -0.5121 H 1 <0> 0.4225 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 7 1 6 2 3 1 7 2 52 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 9 1 22 9 10 1 23 9 38 1 24 9 39 1 25 10 11 1 26 10 40 1 27 10 41 1 28 11 20 1 29 11 12 1 30 12 17 ar 31 12 13 ar 32 13 14 ar 33 13 42 1 34 14 15 ar 35 14 43 1 36 15 16 ar 37 15 44 1 38 16 17 ar 39 16 45 1 40 17 18 1 41 18 19 1 42 19 24 ar 43 19 20 ar 44 20 21 ar 45 21 22 ar 46 21 46 1 47 22 23 ar 48 22 25 1 49 23 24 ar 50 23 47 1 51 24 48 1 52 25 26 1 53 26 49 1 54 26 50 1 55 26 51 1 @MOLECULE ZINC22448696 92 96 0 0 0 SMALL USER_CHARGES (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-N-tert-butyl-4-(3-pyridylmethyl)piperazine-2-carboxamide @ATOM 1 C1 -5.5944 1.9794 -4.4560 C.3 1 <0> -0.1613 2 C2 -7.1095 1.8351 -4.3001 C.3 1 <0> 0.1770 3 C3 -7.6485 0.9076 -5.3910 C.3 1 <0> -0.1554 4 C4 -7.7686 3.2099 -4.4280 C.3 1 <0> -0.1658 5 N1 -7.4132 1.2686 -2.9836 N.am 1 <0> -0.7253 6 C5 -7.0312 1.9180 -1.8661 C.2 1 <0> 0.5417 7 O1 -6.4362 2.9714 -1.9503 O.2 1 <0> -0.5318 8 C6 -7.3436 1.3353 -0.5119 C.3 1 <0> 0.0658 9 H1 -7.2584 0.2393 -0.5522 H 1 <0> 0.1080 10 C7 -8.7499 1.7619 -0.0845 C.3 1 <0> 0.0664 11 N2 -9.0367 1.2246 1.2530 N.3 1 <0> -0.5286 12 C8 -8.0593 1.7147 2.2349 C.3 1 <0> 0.0503 13 C9 -6.6530 1.2881 1.8075 C.3 1 <0> 0.0557 14 N3 -6.3662 1.8253 0.4700 N.3 1 <0> -0.5131 15 C10 -4.9950 1.5005 0.0551 C.3 1 <0> 0.0569 16 C11 -4.8435 -0.0176 -0.0614 C.3 1 <0> 0.0880 17 H2 -5.2277 -0.5268 0.8347 H 1 <0> 0.0528 18 C12 -3.3746 -0.3659 -0.3105 C.3 1 <0> -0.1348 19 C13 -3.1905 -1.8829 -0.2356 C.3 1 <0> -0.0953 20 H3 -3.5986 -2.2628 0.7126 H 1 <0> 0.0868 21 C14 -3.9105 -2.5428 -1.4133 C.3 1 <0> -0.0757 22 C15 -3.7727 -4.0400 -1.3112 C.ar 1 <0> -0.0931 23 C16 -2.7920 -4.6947 -2.0327 C.ar 1 <0> -0.0972 24 C17 -2.6631 -6.0676 -1.9360 C.ar 1 <0> -0.1205 25 C18 -3.5202 -6.7868 -1.1241 C.ar 1 <0> -0.1192 26 C19 -4.5042 -6.1327 -0.4066 C.ar 1 <0> -0.1207 27 C20 -4.6306 -4.7594 -0.5003 C.ar 1 <0> -0.1169 28 C21 -1.7215 -2.2142 -0.2954 C.2 1 <0> 0.5273 29 O2 -1.1623 -2.2994 -1.3683 O.2 1 <0> -0.5406 30 N4 -1.0292 -2.4157 0.8432 N.am 1 <0> -0.7172 31 C22 0.4184 -2.6342 0.7914 C.3 1 <0> 0.1988 32 H4 0.5830 -3.2135 -0.1291 H 1 <0> 0.0991 33 C23 1.1496 -1.3089 0.7777 C.ar 1 <0> -0.1119 34 C24 1.3596 -0.4103 -0.2550 C.ar 1 <0> -0.0825 35 C25 2.0677 0.7539 -0.0302 C.ar 1 <0> -0.1228 36 C26 2.5692 1.0240 1.2296 C.ar 1 <0> -0.1086 37 C27 2.3607 0.1292 2.2607 C.ar 1 <0> -0.1120 38 C28 1.6508 -1.0388 2.0372 C.ar 1 <0> -0.0884 39 C29 1.2906 -2.1640 2.9835 C.3 1 <0> -0.1127 40 C30 0.8987 -3.3473 2.0733 C.3 1 <0> 0.1172 41 H5 1.6739 -4.1143 1.9295 H 1 <0> 0.0809 42 O3 -0.1598 -4.1089 2.6578 O.3 1 <0> -0.5968 43 O4 -5.6371 -0.4932 -1.1505 O.3 1 <0> -0.5985 44 C31 -10.4079 1.5495 1.6679 C.3 1 <0> 0.0958 45 C32 -10.7471 0.7868 2.9226 C.ar 1 <0> -0.1287 46 C33 -11.3252 -0.4713 2.8450 C.ar 1 <0> -0.0548 47 C34 -11.6158 -1.1378 4.0252 C.ar 1 <0> -0.1725 48 C35 -11.3308 -0.5265 5.2317 C.ar 1 <0> 0.0968 49 N5 -10.7852 0.6734 5.2676 N.ar 1 <0> -0.4842 50 C36 -10.4912 1.3347 4.1651 C.ar 1 <0> 0.1035 51 H6 -5.2070 2.6463 -3.6716 H 1 <0> 0.0764 52 H7 -5.3664 2.4047 -5.4445 H 1 <0> 0.0562 53 H8 -5.1206 0.9910 -4.3639 H 1 <0> 0.0543 54 H9 -8.7378 0.8039 -5.2788 H 1 <0> 0.0601 55 H10 -7.1747 -0.0808 -5.2990 H 1 <0> 0.0620 56 H11 -7.4205 1.3329 -6.3795 H 1 <0> 0.0699 57 H12 -8.8579 3.1061 -4.3159 H 1 <0> 0.0510 58 H13 -7.5406 3.6353 -5.4165 H 1 <0> 0.0592 59 H14 -7.3811 3.8767 -3.6436 H 1 <0> 0.0780 60 H15 -7.9530 0.3132 -2.9072 H 1 <0> 0.4148 61 H16 -8.8083 2.8601 -0.0598 H 1 <0> 0.0473 62 H17 -9.4857 1.3717 -0.8030 H 1 <0> 0.0817 63 H18 -8.1106 2.8123 2.2869 H 1 <0> 0.0467 64 H19 -8.2879 1.2897 3.2234 H 1 <0> 0.0822 65 H20 -5.9172 1.6784 2.5260 H 1 <0> 0.0821 66 H21 -6.5945 0.1899 1.7829 H 1 <0> 0.0452 67 H22 -4.7870 1.9657 -0.9198 H 1 <0> 0.0988 68 H23 -4.2851 1.8835 0.8030 H 1 <0> 0.0869 69 H24 -3.0772 -0.0092 -1.3077 H 1 <0> 0.0839 70 H25 -2.7484 0.1177 0.4537 H 1 <0> 0.0742 71 H26 -4.9760 -2.2703 -1.3909 H 1 <0> 0.0974 72 H27 -3.4633 -2.1969 -2.3569 H 1 <0> 0.0933 73 H28 -2.1247 -4.1332 -2.6697 H 1 <0> 0.1270 74 H29 -1.8946 -6.5787 -2.4969 H 1 <0> 0.1190 75 H30 -3.4212 -7.8597 -1.0507 H 1 <0> 0.1192 76 H31 -5.1739 -6.6947 0.2274 H 1 <0> 0.1200 77 H32 -5.3993 -4.2484 0.0603 H 1 <0> 0.1179 78 H33 -1.5512 -2.4161 1.8115 H 1 <0> 0.4230 79 H34 0.9686 -0.6208 -1.2395 H 1 <0> 0.1243 80 H35 2.2298 1.4524 -0.8377 H 1 <0> 0.1253 81 H36 3.1237 1.9336 1.4070 H 1 <0> 0.1256 82 H37 2.7527 0.3409 3.2445 H 1 <0> 0.1208 83 H38 2.1602 -2.4074 3.6116 H 1 <0> 0.0812 84 H39 0.4524 -1.8509 3.6233 H 1 <0> 0.0922 85 H40 0.0183 -4.6798 3.5810 H 1 <0> 0.4160 86 H41 -5.6555 -1.5667 -1.3900 H 1 <0> 0.3914 87 H42 -10.4859 2.6293 1.8628 H 1 <0> 0.0503 88 H43 -11.1091 1.2697 0.8679 H 1 <0> 0.0881 89 H44 -11.5404 -0.9227 1.8877 H 1 <0> 0.1343 90 H45 -12.0630 -2.1206 4.0023 H 1 <0> 0.1351 91 H46 -11.5579 -1.0374 6.1558 H 1 <0> 0.1551 92 H47 -10.0449 2.3158 4.2342 H 1 <0> 0.1505 @BOND 1 1 2 1 2 1 51 1 3 1 52 1 4 1 53 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 54 1 9 3 55 1 10 3 56 1 11 4 57 1 12 4 58 1 13 4 59 1 14 5 6 am 15 5 60 1 16 6 7 2 17 6 8 1 18 8 9 1 19 8 14 1 20 8 10 1 21 10 11 1 22 10 61 1 23 10 62 1 24 11 12 1 25 11 44 1 26 12 13 1 27 12 63 1 28 12 64 1 29 13 14 1 30 13 65 1 31 13 66 1 32 14 15 1 33 15 16 1 34 15 67 1 35 15 68 1 36 16 17 1 37 16 18 1 38 16 43 1 39 18 19 1 40 18 69 1 41 18 70 1 42 19 20 1 43 19 21 1 44 19 28 1 45 21 22 1 46 21 71 1 47 21 72 1 48 22 27 ar 49 22 23 ar 50 23 24 ar 51 23 73 1 52 24 25 ar 53 24 74 1 54 25 26 ar 55 25 75 1 56 26 27 ar 57 26 76 1 58 27 77 1 59 28 29 2 60 28 30 am 61 30 31 1 62 30 78 1 63 31 32 1 64 31 40 1 65 31 33 1 66 33 38 ar 67 33 34 ar 68 34 35 ar 69 34 79 1 70 35 36 ar 71 35 80 1 72 36 37 ar 73 36 81 1 74 37 38 ar 75 37 82 1 76 38 39 1 77 39 40 1 78 39 83 1 79 39 84 1 80 40 41 1 81 40 42 1 82 42 85 1 83 43 86 1 84 44 45 1 85 44 87 1 86 44 88 1 87 45 50 ar 88 45 46 ar 89 46 47 ar 90 46 89 1 91 47 48 ar 92 47 90 1 93 48 49 ar 94 48 91 1 95 49 50 ar 96 50 92 1 @MOLECULE ZINC01530695 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1433 3.8527 2.8784 C.3 1 <0> -0.0541 2 N1 -1.4072 3.2632 1.5590 N.4 1 <0> -0.3810 3 C2 -2.7176 2.6020 1.5734 C.3 1 <0> -0.0065 4 C3 -3.0331 2.0563 0.1791 C.3 1 <0> -0.1473 5 C4 -1.9545 1.0467 -0.2240 C.3 1 <0> -0.1369 6 C5 -0.5840 1.7272 -0.1636 C.3 1 <0> -0.1460 7 C6 -0.3592 2.2851 1.2434 C.3 1 <0> 0.0311 8 H1 -0.3936 1.4703 1.9666 H 1 <0> 0.1391 9 C7 1.0094 2.9660 1.3087 C.3 1 <0> -0.1818 10 C8 2.1091 1.9201 1.1151 C.3 1 <0> 0.1200 11 N2 3.4204 2.5646 1.2225 N.pl3 1 <0> -0.5620 12 C9 4.0139 2.6094 2.4812 C.ar 1 <0> 0.1850 13 C10 3.2033 2.5259 3.6086 C.ar 1 <0> -0.1649 14 C11 3.7597 2.5612 4.8729 C.ar 1 <0> -0.0801 15 C12 5.1280 2.6793 5.0277 C.ar 1 <0> -0.1283 16 C13 5.9435 2.7651 3.9143 C.ar 1 <0> -0.0543 17 C14 5.3912 2.7328 2.6416 C.ar 1 <0> -0.1487 18 S1 6.4447 2.8536 1.2352 S.3 1 <0> 0.0334 19 C15 5.3514 3.2711 -0.0815 C.ar 1 <0> -0.1560 20 C16 3.9807 3.0807 0.0571 C.ar 1 <0> 0.2073 21 C17 3.1391 3.4181 -0.9969 C.ar 1 <0> -0.1491 22 C18 3.6637 3.9309 -2.1755 C.ar 1 <0> -0.0444 23 C19 5.0342 4.1090 -2.3068 C.ar 1 <0> -0.1462 24 C20 5.8696 3.7867 -1.2603 C.ar 1 <0> -0.0333 25 S2 2.5893 4.3553 -3.5060 S.3 1 <0> -0.1137 26 C21 3.7086 4.9669 -4.7959 C.3 1 <0> -0.1435 27 H2 -0.2348 4.4533 2.8329 H 1 <0> 0.1242 28 H3 -1.9826 4.4850 3.1683 H 1 <0> 0.1268 29 H4 -1.0168 3.0575 3.6130 H 1 <0> 0.1229 30 H5 -2.7016 1.7804 2.2896 H 1 <0> 0.1285 31 H6 -3.4837 3.3210 1.8636 H 1 <0> 0.1318 32 H7 -4.0056 1.5642 0.1923 H 1 <0> 0.1132 33 H8 -3.0495 2.8771 -0.5379 H 1 <0> 0.0884 34 H9 -1.9720 0.2007 0.4631 H 1 <0> 0.0824 35 H10 -2.1435 0.6972 -1.2391 H 1 <0> 0.0966 36 H11 0.1941 0.9999 -0.3954 H 1 <0> 0.1125 37 H12 -0.5496 2.5412 -0.8877 H 1 <0> 0.0914 38 H13 1.0795 3.7170 0.5218 H 1 <0> 0.0979 39 H14 1.1307 3.4453 2.2802 H 1 <0> 0.0990 40 H15 2.0183 1.1511 1.8823 H 1 <0> 0.0959 41 H16 2.0078 1.4644 0.1302 H 1 <0> 0.0961 42 H17 2.1332 2.4333 3.4951 H 1 <0> 0.1224 43 H18 3.1233 2.4958 5.7430 H 1 <0> 0.1320 44 H19 5.5598 2.7050 6.0173 H 1 <0> 0.1363 45 H20 7.0127 2.8577 4.0355 H 1 <0> 0.1381 46 H21 2.0724 3.2810 -0.8981 H 1 <0> 0.1306 47 H22 5.4429 4.5065 -3.2241 H 1 <0> 0.1358 48 H23 6.9356 3.9267 -1.3633 H 1 <0> 0.1409 49 H24 4.4111 4.1800 -5.0704 H 1 <0> 0.0900 50 H25 3.1288 5.2582 -5.6718 H 1 <0> 0.1152 51 H26 4.2583 5.8301 -4.4206 H 1 <0> 0.0894 52 H27 -1.4078 3.9913 0.8605 H 1 <0> 0.4234 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 7 1 6 2 3 1 7 2 52 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 9 1 22 9 10 1 23 9 38 1 24 9 39 1 25 10 11 1 26 10 40 1 27 10 41 1 28 11 20 1 29 11 12 1 30 12 17 ar 31 12 13 ar 32 13 14 ar 33 13 42 1 34 14 15 ar 35 14 43 1 36 15 16 ar 37 15 44 1 38 16 17 ar 39 16 45 1 40 17 18 1 41 18 19 1 42 19 24 ar 43 19 20 ar 44 20 21 ar 45 21 22 ar 46 21 46 1 47 22 23 ar 48 22 25 1 49 23 24 ar 50 23 47 1 51 24 48 1 52 25 26 1 53 26 49 1 54 26 50 1 55 26 51 1 @MOLECULE ZINC01530689 58 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8620 -1.2103 0.4196 C.3 1 <0> -0.1463 2 C2 -0.0027 -0.0154 0.0014 C.3 1 <0> -0.0931 3 C3 0.8449 -0.3968 -1.1848 C.2 1 <0> -0.0423 4 C4 2.1086 -0.8505 -0.9971 C.2 1 <0> -0.0550 5 C5 2.7052 -0.8396 0.3571 C.ar 1 <0> -0.0411 6 C6 2.9272 0.3707 1.0153 C.ar 1 <0> -0.1082 7 C7 3.4837 0.3740 2.2776 C.ar 1 <0> -0.1172 8 C8 3.8216 -0.8192 2.8911 C.ar 1 <0> -0.1153 9 C9 3.6040 -2.0226 2.2439 C.ar 1 <0> -0.1170 10 C10 3.0428 -2.0399 0.9837 C.ar 1 <0> -0.1043 11 C11 2.8911 -1.3565 -2.1461 C.ar 1 <0> -0.0464 12 C12 2.4761 -2.5039 -2.8244 C.ar 1 <0> -0.0587 13 C13 3.2080 -2.9722 -3.8945 C.ar 1 <0> -0.1371 14 C14 4.3568 -2.3043 -4.2980 C.ar 1 <0> 0.1110 15 C15 4.7731 -1.1628 -3.6254 C.ar 1 <0> -0.1995 16 C16 4.0432 -0.6847 -2.5583 C.ar 1 <0> -0.0640 17 O1 5.0755 -2.7690 -5.3531 O.3 1 <0> -0.3290 18 C17 6.2462 -2.0338 -5.7148 C.3 1 <0> 0.0247 19 C18 6.9183 -2.7034 -6.9152 C.3 1 <0> -0.0016 20 N1 6.0308 -2.6198 -8.0828 N.4 1 <0> -0.3887 21 C19 5.8597 -1.2126 -8.4681 C.3 1 <0> -0.0544 22 C20 6.6223 -3.3655 -9.2018 C.3 1 <0> -0.0475 23 C21 0.3013 -0.2769 -2.5460 C.ar 1 <0> -0.0452 24 C22 0.8638 0.6300 -3.4504 C.ar 1 <0> -0.1005 25 C23 0.3487 0.7362 -4.7249 C.ar 1 <0> -0.1203 26 C24 -0.7224 -0.0512 -5.1102 C.ar 1 <0> -0.1185 27 C25 -1.2849 -0.9506 -4.2211 C.ar 1 <0> -0.1169 28 C26 -0.7774 -1.0732 -2.9450 C.ar 1 <0> -0.1064 29 H1 -1.5889 -1.4268 -0.3633 H 1 <0> 0.0564 30 H2 -0.2239 -2.0805 0.5736 H 1 <0> 0.0564 31 H3 -1.3853 -0.9749 1.3463 H 1 <0> 0.0624 32 H4 -0.6488 0.8203 -0.2674 H 1 <0> 0.0730 33 H5 0.6424 0.2760 0.8303 H 1 <0> 0.0829 34 H6 2.6642 1.3028 0.5373 H 1 <0> 0.1222 35 H7 3.6564 1.3100 2.7879 H 1 <0> 0.1251 36 H8 4.2573 -0.8113 3.8793 H 1 <0> 0.1238 37 H9 3.8702 -2.9506 2.7280 H 1 <0> 0.1239 38 H10 2.8693 -2.9801 0.4814 H 1 <0> 0.1195 39 H11 1.5831 -3.0240 -2.5110 H 1 <0> 0.1323 40 H12 2.8878 -3.8600 -4.4196 H 1 <0> 0.1320 41 H13 5.6672 -0.6463 -3.9419 H 1 <0> 0.1263 42 H14 4.3649 0.2058 -2.0388 H 1 <0> 0.1288 43 H15 5.9678 -1.0131 -5.9769 H 1 <0> 0.0863 44 H16 6.9389 -2.0168 -4.8734 H 1 <0> 0.1083 45 H17 7.8574 -2.1958 -7.1356 H 1 <0> 0.1490 46 H18 7.1165 -3.7499 -6.6836 H 1 <0> 0.1425 47 H19 5.2012 -1.1506 -9.3345 H 1 <0> 0.1272 48 H20 5.4209 -0.6593 -7.6378 H 1 <0> 0.1214 49 H21 6.8302 -0.7837 -8.7180 H 1 <0> 0.1246 50 H22 6.7492 -4.4096 -8.9159 H 1 <0> 0.1247 51 H23 5.9637 -3.3034 -10.0682 H 1 <0> 0.1258 52 H24 7.5927 -2.9366 -9.4516 H 1 <0> 0.1230 53 H25 1.6992 1.2456 -3.1510 H 1 <0> 0.1181 54 H26 0.7818 1.4358 -5.4243 H 1 <0> 0.1195 55 H27 -1.1216 0.0368 -6.1098 H 1 <0> 0.1205 56 H28 -2.1210 -1.5610 -4.5292 H 1 <0> 0.1239 57 H29 -1.2145 -1.7786 -2.2539 H 1 <0> 0.1248 58 H30 5.1325 -3.0168 -7.8515 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 ZINC01530688 45 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.7096 1.3430 2.2454 C.3 1 <0> -0.0476 2 N1 -4.6828 -0.1254 2.2123 N.4 1 <0> -0.5103 3 C2 -3.7697 -0.5747 1.1528 C.3 1 <0> -0.0122 4 C3 -3.7417 -2.1040 1.1183 C.3 1 <0> -0.1635 5 C4 -2.7907 -2.5720 0.0149 C.3 1 <0> -0.0969 6 C5 -2.6597 -4.0954 0.0667 C.3 1 <0> 0.0263 7 C6 -4.0215 -4.8232 0.0106 C.3 1 <0> -0.1040 8 C7 -3.8423 -6.3391 0.0533 C.3 1 <0> -0.1129 9 C8 -2.3488 -6.7253 0.1407 C.3 1 <0> -0.0103 10 C9 -1.6882 -6.0486 -1.0501 C.ar 1 <0> -0.0804 11 C10 -1.8517 -4.6645 -1.0890 C.ar 1 <0> -0.0813 12 C11 -1.3264 -3.9281 -2.1114 C.ar 1 <0> -0.1094 13 C12 -0.6062 -4.5800 -3.1047 C.ar 1 <0> -0.1189 14 C13 -0.4268 -5.9496 -3.0553 C.ar 1 <0> -0.1139 15 C14 -0.9845 -6.6958 -2.0246 C.ar 1 <0> -0.1023 16 C15 -1.8144 -5.9955 1.3627 C.ar 1 <0> -0.0777 17 C16 -1.9635 -4.5918 1.3239 C.ar 1 <0> -0.0757 18 C17 -1.5329 -3.7937 2.3445 C.ar 1 <0> -0.1206 19 C18 -0.9095 -4.3826 3.4374 C.ar 1 <0> -0.1235 20 C19 -0.7301 -5.7522 3.4874 C.ar 1 <0> -0.1148 21 C20 -1.2169 -6.5979 2.4324 C.ar 1 <0> -0.1003 22 H1 -5.3871 1.6763 3.0315 H 1 <0> 0.1266 23 H2 -3.7068 1.7202 2.4459 H 1 <0> 0.1236 24 H3 -5.0547 1.7219 1.2835 H 1 <0> 0.1237 25 H4 -4.3633 -0.4762 3.1027 H 1 <0> 0.4303 26 H5 -4.1148 -0.1957 0.1909 H 1 <0> 0.1331 27 H6 -2.7669 -0.1974 1.3534 H 1 <0> 0.1321 28 H7 -3.3966 -2.4829 2.0803 H 1 <0> 0.0978 29 H8 -4.7445 -2.4813 0.9178 H 1 <0> 0.0924 30 H9 -3.1863 -2.2741 -0.9562 H 1 <0> 0.0849 31 H10 -1.8110 -2.1178 0.1629 H 1 <0> 0.0828 32 H11 -4.6281 -4.5114 0.8609 H 1 <0> 0.0659 33 H12 -4.5344 -4.5501 -0.9116 H 1 <0> 0.0712 34 H13 -4.3652 -6.7360 0.9235 H 1 <0> 0.0720 35 H14 -4.2715 -6.7748 -0.8490 H 1 <0> 0.0737 36 H15 -2.1865 -7.8028 0.1645 H 1 <0> 0.1072 37 H16 -1.4684 -2.8581 -2.1478 H 1 <0> 0.1223 38 H17 -0.1840 -4.0128 -3.9210 H 1 <0> 0.1245 39 H18 0.1348 -6.4454 -3.8333 H 1 <0> 0.1261 40 H19 -0.8596 -7.7681 -1.9924 H 1 <0> 0.1279 41 H20 -1.6741 -2.7238 2.3027 H 1 <0> 0.1202 42 H21 -0.5623 -3.7660 4.2534 H 1 <0> 0.1230 43 H22 -0.2442 -6.1987 4.3423 H 1 <0> 0.1258 44 H23 -1.0918 -7.6703 2.4602 H 1 <0> 0.1327 45 H24 -5.6110 -0.4746 2.0266 H 1 <0> 0.4305 @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 45 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 11 1 18 6 17 1 19 6 7 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 1 27 9 16 1 28 9 36 1 29 10 15 ar 30 10 11 ar 31 11 12 ar 32 12 13 ar 33 12 37 1 34 13 14 ar 35 13 38 1 36 14 15 ar 37 14 39 1 38 15 40 1 39 16 21 ar 40 16 17 ar 41 17 18 ar 42 18 19 ar 43 18 41 1 44 19 20 ar 45 19 42 1 46 20 21 ar 47 20 43 1 48 21 44 1 @MOLECULE ZINC01530668 59 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.9112 -0.4997 -0.3023 C.3 1 <0> -0.1946 2 C2 0.3961 -0.0097 0.3237 C.3 1 <0> 0.0223 3 C3 0.5283 1.4999 0.1126 C.3 1 <0> -0.2024 4 N1 0.3904 -0.3042 1.7629 N.4 1 <0> -0.2583 5 C4 -0.8615 0.1828 2.3574 C.3 1 <0> -0.0751 6 C5 0.4971 -1.7552 1.9662 C.3 1 <0> -0.0228 7 C6 -0.8940 -2.3860 1.8790 C.3 1 <0> -0.1512 8 C7 -0.8193 -3.8488 2.3212 C.3 1 <0> 0.0232 9 C8 -2.2009 -4.4504 2.3028 C.ar 1 <0> -0.0911 10 C9 -3.2608 -3.7316 1.7825 C.ar 1 <0> -0.1188 11 C10 -4.5282 -4.2834 1.7656 C.ar 1 <0> -0.1124 12 C11 -4.7355 -5.5542 2.2687 C.ar 1 <0> -0.1050 13 C12 -3.6754 -6.2733 2.7882 C.ar 1 <0> -0.1081 14 C13 -2.4073 -5.7232 2.8012 C.ar 1 <0> -0.1009 15 C14 0.0741 -4.6135 1.3788 C.ar 1 <0> -0.0847 16 C15 1.4330 -4.3607 1.3567 C.ar 1 <0> -0.1022 17 C16 2.2525 -5.0621 0.4923 C.ar 1 <0> -0.1198 18 C17 1.7132 -6.0166 -0.3498 C.ar 1 <0> -0.1050 19 C18 0.3545 -6.2701 -0.3270 C.ar 1 <0> -0.1152 20 C19 -0.4644 -5.5717 0.5405 C.ar 1 <0> -0.0992 21 C20 -0.2575 -3.9234 3.7176 C.2 1 <0> 0.5191 22 O1 0.7674 -4.5371 3.9269 O.2 1 <0> -0.5111 23 N2 -0.8941 -3.3082 4.7339 N.am 1 <0> -0.8512 24 C21 1.5299 0.3652 2.4042 C.3 1 <0> 0.0280 25 C22 2.7564 0.2677 1.4948 C.3 1 <0> -0.1962 26 C23 1.1880 1.8372 2.6434 C.3 1 <0> -0.2221 27 H1 -1.7013 -0.4854 0.4485 H 1 <0> 0.0849 28 H2 -1.1849 0.1541 -1.1304 H 1 <0> 0.1032 29 H3 -0.7786 -1.5169 -0.6710 H 1 <0> 0.0887 30 H4 1.2375 -0.5176 -0.1477 H 1 <0> 0.1370 31 H5 -0.2469 2.0153 0.6795 H 1 <0> 0.0863 32 H6 1.5091 1.8301 0.4549 H 1 <0> 0.1041 33 H7 0.4170 1.7296 -0.9471 H 1 <0> 0.1025 34 H8 -1.7071 -0.3140 1.8815 H 1 <0> 0.1324 35 H9 -0.8658 -0.0358 3.4253 H 1 <0> 0.1224 36 H10 -0.9407 1.2594 2.2065 H 1 <0> 0.1314 37 H11 1.1392 -2.1836 1.1967 H 1 <0> 0.1421 38 H12 0.9252 -1.9539 2.9487 H 1 <0> 0.1254 39 H13 -1.5801 -1.8443 2.5301 H 1 <0> 0.1019 40 H14 -1.2523 -2.3352 0.8508 H 1 <0> 0.1173 41 H15 -3.0989 -2.7388 1.3894 H 1 <0> 0.1216 42 H16 -5.3564 -3.7216 1.3597 H 1 <0> 0.1291 43 H17 -5.7257 -5.9850 2.2561 H 1 <0> 0.1297 44 H18 -3.8374 -7.2660 3.1815 H 1 <0> 0.1301 45 H19 -1.5783 -6.2865 3.2037 H 1 <0> 0.1235 46 H20 1.8543 -3.6150 2.0146 H 1 <0> 0.1174 47 H21 3.3140 -4.8641 0.4745 H 1 <0> 0.1257 48 H22 2.3534 -6.5641 -1.0257 H 1 <0> 0.1273 49 H23 -0.0669 -7.0156 -0.9851 H 1 <0> 0.1277 50 H24 -1.5254 -5.7723 0.5609 H 1 <0> 0.1286 51 H25 -1.7138 -2.8174 4.5664 H 1 <0> 0.4010 52 H26 -0.5325 -3.3562 5.6326 H 1 <0> 0.4099 53 H27 1.7452 -0.1173 3.3576 H 1 <0> 0.1303 54 H28 3.0087 -0.7807 1.3362 H 1 <0> 0.0786 55 H29 2.5363 0.7375 0.5362 H 1 <0> 0.0941 56 H30 3.5982 0.7770 1.9642 H 1 <0> 0.1046 57 H31 0.3023 1.9065 3.2749 H 1 <0> 0.0823 58 H32 2.0259 2.3292 3.1374 H 1 <0> 0.1010 59 H33 0.9923 2.3246 1.6883 H 1 <0> 0.1130 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 4 1 7 2 30 1 8 3 31 1 9 3 32 1 10 3 33 1 11 4 5 1 12 4 6 1 13 4 24 1 14 5 34 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 15 1 25 8 21 1 26 9 14 ar 27 9 10 ar 28 10 11 ar 29 10 41 1 30 11 12 ar 31 11 42 1 32 12 13 ar 33 12 43 1 34 13 14 ar 35 13 44 1 36 14 45 1 37 15 20 ar 38 15 16 ar 39 16 17 ar 40 16 46 1 41 17 18 ar 42 17 47 1 43 18 19 ar 44 18 48 1 45 19 20 ar 46 19 49 1 47 20 50 1 48 21 22 2 49 21 23 am 50 23 51 1 51 23 52 1 52 24 25 1 53 24 26 1 54 24 53 1 55 25 54 1 56 25 55 1 57 25 56 1 58 26 57 1 59 26 58 1 60 26 59 1 @MOLECULE ZINC01530654 51 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3899 -2.4300 -1.1424 C.3 1 <0> -0.1873 2 C2 -1.2212 -1.9711 0.0573 C.3 1 <0> -0.0183 3 N1 -1.2742 -0.5033 0.0837 N.4 1 <0> -0.3842 4 C3 -2.0113 -0.0187 -1.0910 C.3 1 <0> -0.0166 5 C4 -1.9428 1.5089 -1.1415 C.3 1 <0> -0.1521 6 C5 -2.5918 2.0060 -2.4349 C.3 1 <0> -0.1306 7 C6 -2.5234 3.5336 -2.4854 C.3 1 <0> 0.1284 8 H1 -2.9766 3.9476 -1.5847 H 1 <0> 0.1050 9 C7 -3.2809 4.0376 -3.7154 C.3 1 <0> -0.1799 10 N2 -1.1233 3.9573 -2.5666 N.pl3 1 <0> -0.6780 11 C8 -0.7522 5.2146 -2.1152 C.ar 1 <0> 0.3555 12 C9 -1.6869 6.0861 -1.5778 C.ar 1 <0> -0.2671 13 C10 -1.2844 7.3379 -1.1341 C.ar 1 <0> 0.2401 14 N3 -0.0334 7.7296 -1.2068 N.ar 1 <0> -0.5040 15 C11 0.9213 6.9413 -1.7139 C.ar 1 <0> 0.1856 16 C12 0.5936 5.6466 -2.1830 C.ar 1 <0> -0.1336 17 C13 1.5988 4.8226 -2.7083 C.ar 1 <0> -0.0496 18 C14 2.8830 5.2741 -2.7573 C.ar 1 <0> -0.1010 19 C15 3.2109 6.5461 -2.2908 C.ar 1 <0> 0.0419 20 C16 2.2557 7.3761 -1.7855 C.ar 1 <0> -0.1404 21 Cl1 4.8588 7.0866 -2.3685 Cl 1 <0> -0.0024 22 C17 -1.9561 -0.0599 1.3069 C.3 1 <0> -0.0089 23 C18 -1.1235 -0.4568 2.5275 C.3 1 <0> 0.0430 24 O1 0.1174 0.2516 2.5085 O.3 1 <0> -0.5843 25 H2 -0.2676 -3.5125 -1.1070 H 1 <0> 0.1100 26 H3 -0.8991 -2.1519 -2.0651 H 1 <0> 0.0801 27 H4 0.5894 -1.9525 -1.1097 H 1 <0> 0.0793 28 H5 -2.2322 -2.3697 -0.0275 H 1 <0> 0.1327 29 H6 -0.7633 -2.3348 0.9771 H 1 <0> 0.1325 30 H7 -1.5657 -0.4325 -1.9956 H 1 <0> 0.1355 31 H8 -3.0525 -0.3337 -1.0220 H 1 <0> 0.1352 32 H9 -2.4739 1.9249 -0.2854 H 1 <0> 0.0929 33 H10 -0.9007 1.8271 -1.1123 H 1 <0> 0.0833 34 H11 -2.0608 1.5899 -3.2910 H 1 <0> 0.0894 35 H12 -3.6339 1.6878 -2.4641 H 1 <0> 0.1078 36 H13 -2.8276 3.6236 -4.6162 H 1 <0> 0.0726 37 H14 -4.3226 3.7224 -3.6550 H 1 <0> 0.0879 38 H15 -3.2321 5.1259 -3.7515 H 1 <0> 0.0710 39 H16 -0.4559 3.3582 -2.9361 H 1 <0> 0.4164 40 H17 -2.7237 5.7923 -1.5052 H 1 <0> 0.1791 41 H18 -2.0211 8.0088 -0.7176 H 1 <0> 0.2101 42 H19 1.3563 3.8350 -3.0719 H 1 <0> 0.1511 43 H20 3.6568 4.6386 -3.1622 H 1 <0> 0.1625 44 H21 2.5254 8.3591 -1.4287 H 1 <0> 0.1691 45 H22 -2.0745 1.0235 1.2845 H 1 <0> 0.1352 46 H23 -2.9371 -0.5313 1.3673 H 1 <0> 0.1444 47 H24 -1.6702 -0.2076 3.4370 H 1 <0> 0.0973 48 H25 -0.9300 -1.5292 2.5022 H 1 <0> 0.0748 49 H26 0.6977 0.0486 3.2549 H 1 <0> 0.4122 50 H27 -0.3359 -0.1326 0.0685 H 1 <0> 0.4278 51 H28 0.2047 8.6131 -0.8849 H 1 <0> 0.4486 @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 22 1 10 3 50 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 34 1 19 6 35 1 20 7 8 1 21 7 9 1 22 7 10 1 23 9 36 1 24 9 37 1 25 9 38 1 26 10 11 1 27 10 39 1 28 11 16 ar 29 11 12 ar 30 12 13 ar 31 12 40 1 32 13 14 ar 33 13 41 1 34 14 15 ar 35 14 51 1 36 15 20 ar 37 15 16 ar 38 16 17 ar 39 17 18 ar 40 17 42 1 41 18 19 ar 42 18 43 1 43 19 20 ar 44 19 21 1 45 20 44 1 46 22 23 1 47 22 45 1 48 22 46 1 49 23 24 1 50 23 47 1 51 23 48 1 52 24 49 1 @MOLECULE ZINC01530652 51 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1141 1.3486 -0.1091 C.3 1 <0> -0.1902 2 C2 0.0422 -0.1788 -0.0549 C.3 1 <0> -0.0143 3 N1 -1.3570 -0.5978 0.1027 N.4 1 <0> -0.3847 4 C3 -1.4136 -2.0531 0.2949 C.3 1 <0> -0.0170 5 C4 -0.7301 -2.4203 1.6136 C.3 1 <0> -0.1524 6 C5 -0.7891 -3.9360 1.8137 C.3 1 <0> -0.1302 7 C6 -0.1056 -4.3033 3.1324 C.3 1 <0> 0.1282 8 H1 -0.5604 -3.7393 3.9468 H 1 <0> 0.1055 9 C7 -0.2731 -5.8015 3.3937 C.3 1 <0> -0.1801 10 N2 1.3206 -3.9784 3.0502 N.pl3 1 <0> -0.6786 11 C8 2.0409 -3.7220 4.2068 C.ar 1 <0> 0.3547 12 C9 1.4349 -3.7727 5.4527 C.ar 1 <0> -0.2665 13 C10 2.1828 -3.5116 6.5921 C.ar 1 <0> 0.2404 14 N3 3.4602 -3.2145 6.5296 N.ar 1 <0> -0.5037 15 C11 4.1095 -3.1473 5.3618 C.ar 1 <0> 0.1857 16 C12 3.4192 -3.4060 4.1534 C.ar 1 <0> -0.1338 17 C13 4.1057 -3.3397 2.9328 C.ar 1 <0> -0.0505 18 C14 5.4326 -3.0319 2.9219 C.ar 1 <0> -0.1009 19 C15 6.1174 -2.7823 4.1102 C.ar 1 <0> 0.0417 20 C16 5.4769 -2.8270 5.3120 C.ar 1 <0> -0.1402 21 Cl1 7.8086 -2.3943 4.0569 Cl 1 <0> -0.0018 22 C17 -2.1159 -0.2329 -1.1010 C.3 1 <0> -0.0108 23 C18 -3.5996 -0.5333 -0.8789 C.3 1 <0> 0.0449 24 O1 -4.0993 0.2897 0.1772 O.3 1 <0> -0.5809 25 H2 1.1577 1.6630 -0.1196 H 1 <0> 0.1070 26 H3 -0.3815 1.7038 -1.0126 H 1 <0> 0.0843 27 H4 -0.3826 1.7670 0.7663 H 1 <0> 0.0814 28 H5 0.4441 -0.5945 -0.9789 H 1 <0> 0.1306 29 H6 0.6272 -0.5403 0.7908 H 1 <0> 0.1252 30 H7 -2.4544 -2.3756 0.3230 H 1 <0> 0.1347 31 H8 -0.9017 -2.5487 -0.5300 H 1 <0> 0.1325 32 H9 0.3107 -2.0978 1.5855 H 1 <0> 0.0838 33 H10 -1.2419 -1.9247 2.4385 H 1 <0> 0.0934 34 H11 -1.8299 -4.2586 1.8418 H 1 <0> 0.1073 35 H12 -0.2772 -4.4317 0.9888 H 1 <0> 0.0896 36 H13 0.1817 -6.3654 2.5793 H 1 <0> 0.0726 37 H14 0.2138 -6.0631 4.3331 H 1 <0> 0.0712 38 H15 -1.3342 -6.0432 3.4548 H 1 <0> 0.0879 39 H16 1.7609 -3.9427 2.1867 H 1 <0> 0.4160 40 H17 0.3855 -4.0141 5.5361 H 1 <0> 0.1794 41 H18 1.7004 -3.5536 7.5575 H 1 <0> 0.2104 42 H19 3.5854 -3.5319 2.0062 H 1 <0> 0.1509 43 H20 5.9607 -2.9810 1.9812 H 1 <0> 0.1625 44 H21 6.0211 -2.6305 6.2239 H 1 <0> 0.1693 45 H22 -1.9868 0.8303 -1.3035 H 1 <0> 0.1427 46 H23 -1.7512 -0.8115 -1.9497 H 1 <0> 0.1437 47 H24 -4.1534 -0.3255 -1.7944 H 1 <0> 0.0985 48 H25 -3.7217 -1.5826 -0.6106 H 1 <0> 0.0703 49 H26 -5.0146 0.0994 0.4245 H 1 <0> 0.4111 50 H27 -1.7578 -0.1367 0.9057 H 1 <0> 0.4303 51 H28 3.9454 -3.0390 7.3510 H 1 <0> 0.4488 @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 22 1 10 3 50 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 34 1 19 6 35 1 20 7 8 1 21 7 9 1 22 7 10 1 23 9 36 1 24 9 37 1 25 9 38 1 26 10 11 1 27 10 39 1 28 11 16 ar 29 11 12 ar 30 12 13 ar 31 12 40 1 32 13 14 ar 33 13 41 1 34 14 15 ar 35 14 51 1 36 15 20 ar 37 15 16 ar 38 16 17 ar 39 17 18 ar 40 17 42 1 41 18 19 ar 42 18 43 1 43 19 20 ar 44 19 21 1 45 20 44 1 46 22 23 1 47 22 45 1 48 22 46 1 49 23 24 1 50 23 47 1 51 23 48 1 52 24 49 1 @MOLECULE ZINC01530649 18 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3783 0.0096 C.ar 1 <0> -0.1820 2 C2 1.1753 2.0872 0.0020 C.ar 1 <0> 0.1597 3 C3 2.3852 1.4070 -0.0132 C.ar 1 <0> -0.0550 4 C4 2.4001 0.0244 -0.0207 C.ar 1 <0> -0.0495 5 C5 1.2102 -0.6809 -0.0136 C.ar 1 <0> -0.0578 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0134 7 Cl1 -1.4897 -0.8919 0.0121 Cl 1 <0> -0.0288 8 Cl2 1.2313 -2.4168 -0.0237 Cl 1 <0> -0.0312 9 Cl3 3.8789 2.2916 -0.0232 Cl 1 <0> -0.0287 10 O1 1.1589 3.4465 0.0091 O.3 1 <0> -0.2880 11 C7 -0.1221 4.0797 0.0242 C.3 1 <0> 0.1693 12 C8 0.0530 5.5412 0.0300 C.1 1 <0> -0.1098 13 C9 0.1927 6.7069 0.0345 C.1 1 <0> -0.1611 14 I1 0.4426 8.7919 0.0427 I 1 <0> 0.1224 15 H1 -0.9589 1.9059 0.0260 H 1 <0> 0.1590 16 H2 3.3413 -0.5051 -0.0326 H 1 <0> 0.1628 17 H3 -0.6838 3.7845 -0.8620 H 1 <0> 0.1027 18 H4 -0.6672 3.7756 0.9178 H 1 <0> 0.1026 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 10 11 1 14 11 12 1 15 11 17 1 16 11 18 1 17 12 13 3 18 13 14 1 @MOLECULE ZINC01530648 38 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5253 0.0104 C.3 1 <0> -0.1319 2 C2 1.4198 2.0453 -0.0005 C.3 1 <0> -0.1412 3 C3 2.2290 1.2261 -1.0126 C.3 1 <0> -0.1672 4 C4 1.8555 1.6574 -2.4295 C.3 1 <0> -0.0093 5 N1 0.5593 1.0813 -2.8134 N.4 1 <0> -0.3838 6 C5 0.5049 -0.3338 -2.4222 C.3 1 <0> -0.0338 7 C6 -0.5510 -0.5169 -1.3251 C.3 1 <0> -0.1456 8 C7 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1531 9 C8 0.3878 1.1923 -4.2681 C.3 1 <0> -0.0234 10 C9 -1.0109 0.7078 -4.6552 C.3 1 <0> 0.0715 11 N2 -1.1820 0.8185 -6.1059 N.pl3 1 <0> -0.7022 12 C10 -2.3616 0.4406 -6.6863 C.cat 1 <0> 0.7533 13 N3 -2.5171 0.5412 -8.0053 N.pl3 1 <0> -0.7790 14 N4 -3.3546 -0.0280 -5.9325 N.pl3 1 <0> -0.7883 15 H1 -0.5269 1.8780 0.9079 H 1 <0> 0.0926 16 H2 -0.5439 1.8876 -0.8733 H 1 <0> 0.0415 17 H3 1.4268 3.0958 -0.2910 H 1 <0> 0.0811 18 H4 1.8563 1.9347 0.9921 H 1 <0> 0.0946 19 H5 3.2933 1.3959 -0.8496 H 1 <0> 0.1172 20 H6 2.0059 0.1669 -0.8843 H 1 <0> 0.1062 21 H7 1.7935 2.7448 -2.4711 H 1 <0> 0.1351 22 H8 2.6223 1.3155 -3.1246 H 1 <0> 0.1337 23 H9 0.2390 -0.9405 -3.2879 H 1 <0> 0.1291 24 H10 1.4791 -0.6447 -2.0450 H 1 <0> 0.1485 25 H11 -1.4479 0.0448 -1.5865 H 1 <0> 0.0843 26 H12 -0.7985 -1.5743 -1.2315 H 1 <0> 0.1176 27 H13 1.0268 -0.3538 0.1275 H 1 <0> 0.0920 28 H14 -0.6119 -0.3798 0.8205 H 1 <0> 0.0931 29 H15 0.5083 2.2328 -4.5699 H 1 <0> 0.1481 30 H16 1.1364 0.5794 -4.7701 H 1 <0> 0.1483 31 H17 -1.1314 -0.3327 -4.3535 H 1 <0> 0.1122 32 H18 -1.7596 1.3207 -4.1532 H 1 <0> 0.1107 33 H19 -0.4588 1.1597 -6.6549 H 1 <0> 0.4430 34 H20 -1.7939 0.8825 -8.5543 H 1 <0> 0.4458 35 H21 -3.2414 -0.1013 -4.9719 H 1 <0> 0.4374 36 H22 -4.1911 -0.2960 -6.3440 H 1 <0> 0.4488 37 H23 -3.3536 0.2732 -8.4169 H 1 <0> 0.4492 38 H24 -0.1819 1.5857 -2.3504 H 1 <0> 0.4241 @BOND 1 1 8 1 2 1 2 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 9 1 16 5 38 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 27 1 24 8 28 1 25 9 10 1 26 9 29 1 27 9 30 1 28 10 11 1 29 10 31 1 30 10 32 1 31 11 12 1 32 11 33 1 33 12 13 2 34 12 14 1 35 13 34 1 36 13 37 1 37 14 35 1 38 14 36 1 @MOLECULE ZINC01530641 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1157 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0532 3 C3 0.0057 -0.6883 -1.1997 C.ar 1 <0> -0.1620 4 C4 0.0244 -2.0706 -1.2107 C.ar 1 <0> -0.0820 5 C5 0.0391 -2.7719 -0.0203 C.ar 1 <0> -0.1287 6 C6 0.0355 -2.0879 1.1864 C.ar 1 <0> 0.1394 7 C7 0.0229 -0.7004 1.1947 C.ar 1 <0> -0.2076 8 O1 0.0500 -2.7755 2.3585 O.3 1 <0> -0.3121 9 C8 0.0452 -2.0055 3.5624 C.3 1 <0> 0.0595 10 C9 0.0632 -2.9458 4.7692 C.3 1 <0> -0.1204 11 C10 0.0581 -2.1215 6.0581 C.3 1 <0> -0.0823 12 C11 0.0761 -3.0618 7.2650 C.3 1 <0> -0.1352 13 C12 -1.1615 -3.9607 7.2296 C.3 1 <0> -0.1171 14 C13 1.3367 -3.9275 7.2182 C.3 1 <0> -0.1218 15 C14 0.0710 -2.2498 8.5345 C.2 1 <0> 0.5023 16 O2 -0.4464 -2.6986 9.5431 O.co2 1 <0> -0.6979 17 O3 0.5844 -1.1441 8.5530 O.co2 1 <0> -0.6997 18 C15 0.0585 -4.2788 -0.0330 C.3 1 <0> -0.1034 19 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0712 20 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0663 21 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0669 22 H4 -0.0065 -0.1419 -2.1312 H 1 <0> 0.1199 23 H5 0.0272 -2.6027 -2.1505 H 1 <0> 0.1254 24 H6 0.0248 -0.1655 2.1329 H 1 <0> 0.1294 25 H7 0.9269 -1.3651 3.5876 H 1 <0> 0.0615 26 H8 -0.8529 -1.3888 3.5957 H 1 <0> 0.0603 27 H9 -0.8185 -3.5862 4.7440 H 1 <0> 0.0716 28 H10 0.9613 -3.5626 4.7359 H 1 <0> 0.0722 29 H11 0.9398 -1.4811 6.0833 H 1 <0> 0.0671 30 H12 -0.8400 -1.5047 6.0914 H 1 <0> 0.0541 31 H13 -1.1579 -4.5480 6.3113 H 1 <0> 0.0368 32 H14 -1.1487 -4.6306 8.0893 H 1 <0> 0.0552 33 H15 -2.0596 -3.3440 7.2629 H 1 <0> 0.0424 34 H16 2.2184 -3.2871 7.2434 H 1 <0> 0.0480 35 H17 1.3495 -4.5974 8.0780 H 1 <0> 0.0483 36 H18 1.3404 -4.5148 6.3000 H 1 <0> 0.0438 37 H19 1.0908 -4.6288 -0.0409 H 1 <0> 0.0656 38 H20 -0.4463 -4.6561 0.8563 H 1 <0> 0.0705 39 H21 -0.4549 -4.6412 -0.9236 H 1 <0> 0.0612 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 22 1 9 4 5 ar 10 4 23 1 11 5 6 ar 12 5 18 1 13 6 7 ar 14 6 8 1 15 7 24 1 16 8 9 1 17 9 10 1 18 9 25 1 19 9 26 1 20 10 11 1 21 10 27 1 22 10 28 1 23 11 12 1 24 11 29 1 25 11 30 1 26 12 13 1 27 12 14 1 28 12 15 1 29 13 31 1 30 13 32 1 31 13 33 1 32 14 34 1 33 14 35 1 34 14 36 1 35 15 16 2 36 15 17 1 37 18 37 1 38 18 38 1 39 18 39 1 @MOLECULE ZINC01530639 55 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0018 1.5062 0.0218 C.3 1 <0> -0.1666 2 C2 0.0058 -0.0171 -0.1215 C.3 1 <0> 0.1305 3 C3 0.8392 -0.6311 1.0052 C.3 1 <0> -0.1673 4 N1 -1.3673 -0.5217 -0.0440 N.pl3 1 <0> -0.4666 5 C4 -2.2114 -0.3515 1.0326 C.ar 1 <0> 0.1058 6 C5 -2.0612 0.2825 2.2627 C.ar 1 <0> -0.1290 7 C6 -3.1054 0.2913 3.1615 C.ar 1 <0> -0.1037 8 C7 -4.3095 -0.3267 2.8537 C.ar 1 <0> -0.1468 9 C8 -4.4787 -0.9549 1.6519 C.ar 1 <0> -0.0698 10 C9 -3.4336 -0.9758 0.7267 C.ar 1 <0> -0.0877 11 C10 -3.2826 -1.5449 -0.6197 C.2 1 <0> -0.1348 12 C11 -2.0039 -1.2293 -1.0374 C.2 1 <0> 0.1395 13 C12 -1.4166 -1.5945 -2.3333 C.2 1 <0> -0.1180 14 C13 -2.0181 -1.2290 -3.4633 C.2 1 <0> -0.1256 15 C14 -1.4798 -1.6998 -4.7898 C.3 1 <0> 0.1413 16 H1 -0.6019 -2.3244 -4.6246 H 1 <0> 0.1019 17 C15 -2.5537 -2.5114 -5.5169 C.3 1 <0> -0.1806 18 C16 -1.9682 -3.0937 -6.8050 C.3 1 <0> 0.1386 19 H2 -1.0732 -3.6696 -6.5694 H 1 <0> 0.0929 20 C17 -3.0018 -4.0060 -7.4683 C.3 1 <0> -0.2182 21 C18 -2.3843 -4.6750 -8.6692 C.2 1 <0> 0.4911 22 O1 -1.2249 -4.4434 -8.9670 O.co2 1 <0> -0.6819 23 O2 -3.0441 -5.4477 -9.3431 O.co2 1 <0> -0.7124 24 O3 -1.6291 -2.0303 -7.6973 O.3 1 <0> -0.5287 25 O4 -1.1171 -0.5692 -5.5850 O.3 1 <0> -0.5358 26 C19 -4.3010 -2.3021 -1.3803 C.ar 1 <0> -0.0101 27 C20 -4.1016 -3.6540 -1.6637 C.ar 1 <0> -0.0749 28 C21 -5.0545 -4.3553 -2.3727 C.ar 1 <0> -0.1492 29 C22 -6.2081 -3.7198 -2.8035 C.ar 1 <0> 0.0977 30 C23 -6.4109 -2.3776 -2.5252 C.ar 1 <0> -0.1527 31 C24 -5.4671 -1.6683 -1.8119 C.ar 1 <0> -0.0810 32 F1 -7.1383 -4.4113 -3.4976 F 1 <0> -0.1396 33 H3 1.0199 1.8817 -0.0359 H 1 <0> 0.0756 34 H4 -0.5955 1.9436 -0.7809 H 1 <0> 0.0640 35 H5 -0.4352 1.7785 0.9841 H 1 <0> 0.0654 36 H6 0.4392 -0.2894 -1.0838 H 1 <0> 0.1021 37 H7 0.4058 -0.3588 1.9676 H 1 <0> 0.0656 38 H8 0.8446 -1.7163 0.9032 H 1 <0> 0.0639 39 H9 1.8608 -0.2556 0.9476 H 1 <0> 0.0758 40 H10 -1.1282 0.7661 2.5121 H 1 <0> 0.1189 41 H11 -2.9857 0.7837 4.1152 H 1 <0> 0.1222 42 H12 -5.1184 -0.3113 3.5692 H 1 <0> 0.1202 43 H13 -5.4180 -1.4342 1.4188 H 1 <0> 0.1198 44 H14 -0.4969 -2.1594 -2.3694 H 1 <0> 0.1270 45 H15 -2.8918 -0.5951 -3.4294 H 1 <0> 0.1149 46 H16 -2.8940 -3.3227 -4.8734 H 1 <0> 0.0763 47 H17 -3.3957 -1.8637 -5.7610 H 1 <0> 0.0645 48 H18 -3.3265 -4.7650 -6.7565 H 1 <0> 0.0612 49 H19 -3.8603 -3.4132 -7.7840 H 1 <0> 0.0564 50 H20 -2.3791 -1.4749 -7.9504 H 1 <0> 0.3505 51 H21 -1.8512 0.0318 -5.7721 H 1 <0> 0.3676 52 H22 -3.2026 -4.1501 -1.3288 H 1 <0> 0.1301 53 H23 -4.9010 -5.4014 -2.5929 H 1 <0> 0.1363 54 H24 -7.3117 -1.8870 -2.8635 H 1 <0> 0.1339 55 H25 -5.6284 -0.6234 -1.5914 H 1 <0> 0.1293 @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 36 1 8 3 37 1 9 3 38 1 10 3 39 1 11 4 12 1 12 4 5 1 13 5 10 ar 14 5 6 ar 15 6 7 ar 16 6 40 1 17 7 8 ar 18 7 41 1 19 8 9 ar 20 8 42 1 21 9 10 ar 22 9 43 1 23 10 11 1 24 11 12 2 25 11 26 1 26 12 13 1 27 13 14 2 28 13 44 1 29 14 15 1 30 14 45 1 31 15 16 1 32 15 17 1 33 15 25 1 34 17 18 1 35 17 46 1 36 17 47 1 37 18 19 1 38 18 20 1 39 18 24 1 40 20 21 1 41 20 48 1 42 20 49 1 43 21 22 2 44 21 23 1 45 24 50 1 46 25 51 1 47 26 31 ar 48 26 27 ar 49 27 28 ar 50 27 52 1 51 28 29 ar 52 28 53 1 53 29 30 ar 54 29 32 1 55 30 31 ar 56 30 54 1 57 31 55 1 @MOLECULE ZINC01530638 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0117 1.2584 0.2941 C.3 1 <0> -0.0489 2 N1 0.0187 -0.2059 0.1807 N.4 1 <0> -0.5073 3 C2 0.6940 -0.5864 -1.0672 C.3 1 <0> -0.0223 4 C3 0.7257 -2.1115 -1.1853 C.3 1 <0> -0.1659 5 C4 1.4290 -2.5079 -2.4850 C.3 1 <0> 0.1346 6 H1 0.9406 -2.0169 -3.3267 H 1 <0> 0.0995 7 C5 1.3524 -4.0025 -2.6620 C.ar 1 <0> -0.1166 8 C6 2.2239 -4.8256 -1.9736 C.ar 1 <0> -0.0896 9 C7 2.1536 -6.1966 -2.1360 C.ar 1 <0> -0.1183 10 C8 1.2115 -6.7445 -2.9863 C.ar 1 <0> -0.1002 11 C9 0.3394 -5.9215 -3.6740 C.ar 1 <0> -0.1161 12 C10 0.4069 -4.5507 -3.5084 C.ar 1 <0> -0.1036 13 O1 2.7987 -2.1046 -2.4276 O.3 1 <0> -0.2939 14 C11 3.1290 -0.9498 -3.0632 C.ar 1 <0> 0.1513 15 C12 4.4578 -0.5614 -3.1526 C.ar 1 <0> -0.1453 16 C13 4.7911 0.6128 -3.7997 C.ar 1 <0> -0.0215 17 C14 3.8014 1.4009 -4.3576 C.ar 1 <0> -0.2121 18 C15 2.4763 1.0162 -4.2695 C.ar 1 <0> -0.0254 19 C16 2.1384 -0.1601 -3.6288 C.ar 1 <0> -0.2331 20 C17 4.1677 2.6815 -5.0625 C.3 1 <0> 0.5092 21 F1 4.3972 2.4189 -6.4174 F 1 <0> -0.1720 22 F2 3.1196 3.5994 -4.9365 F 1 <0> -0.1774 23 F3 5.3265 3.2150 -4.4881 F 1 <0> -0.1740 24 H2 1.0080 1.6436 0.3006 H 1 <0> 0.1243 25 H3 -0.5529 1.6774 -0.5543 H 1 <0> 0.1247 26 H4 -0.5127 1.5408 1.2200 H 1 <0> 0.1295 27 H5 0.5197 -0.5937 0.9660 H 1 <0> 0.4319 28 H6 0.1528 -0.1675 -1.9155 H 1 <0> 0.1348 29 H7 1.7136 -0.2013 -1.0606 H 1 <0> 0.1349 30 H8 1.2669 -2.5305 -0.3370 H 1 <0> 0.1053 31 H9 -0.2940 -2.4967 -1.1919 H 1 <0> 0.1101 32 H10 2.9600 -4.3975 -1.3092 H 1 <0> 0.1272 33 H11 2.8350 -6.8396 -1.5987 H 1 <0> 0.1297 34 H12 1.1571 -7.8156 -3.1137 H 1 <0> 0.1301 35 H13 -0.3964 -6.3495 -4.3386 H 1 <0> 0.1308 36 H14 -0.2770 -3.9079 -4.0428 H 1 <0> 0.1243 37 H15 5.2311 -1.1763 -2.7163 H 1 <0> 0.1487 38 H16 5.8254 0.9155 -3.8695 H 1 <0> 0.1498 39 H17 1.7051 1.6337 -4.7058 H 1 <0> 0.1430 40 H18 1.1036 -0.4624 -3.5641 H 1 <0> 0.1387 41 H19 -0.9251 -0.5624 0.1746 H 1 <0> 0.4310 @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 41 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 7 1 16 5 13 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 34 1 25 11 12 ar 26 11 35 1 27 12 36 1 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 20 1 37 18 19 ar 38 18 39 1 39 19 40 1 40 20 21 1 41 20 22 1 42 20 23 1 @MOLECULE ZINC01530637 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4120 1.0349 0.3013 C.3 1 <0> -0.0488 2 N1 -0.2330 -0.4168 0.1652 N.4 1 <0> -0.5073 3 C2 0.5049 -0.7054 -1.0718 C.3 1 <0> -0.0229 4 C3 0.6913 -2.2174 -1.2135 C.3 1 <0> -0.1675 5 C4 1.4598 -2.5179 -2.5019 C.3 1 <0> 0.1351 6 H1 2.3976 -1.9623 -2.5036 H 1 <0> 0.0995 7 C5 1.7506 -3.9945 -2.5806 C.ar 1 <0> -0.1149 8 C6 0.8070 -4.8578 -3.1052 C.ar 1 <0> -0.0895 9 C7 1.0737 -6.2123 -3.1773 C.ar 1 <0> -0.1179 10 C8 2.2842 -6.7034 -2.7252 C.ar 1 <0> -0.1006 11 C9 3.2282 -5.8399 -2.2014 C.ar 1 <0> -0.1161 12 C10 2.9632 -4.4849 -2.1333 C.ar 1 <0> -0.1045 13 O1 0.6724 -2.1269 -3.6285 O.3 1 <0> -0.2928 14 C11 0.8838 -0.8800 -4.1260 C.ar 1 <0> 0.1505 15 C12 1.8748 -0.0745 -3.5841 C.ar 1 <0> -0.2338 16 C13 2.0880 1.1924 -4.0920 C.ar 1 <0> -0.0253 17 C14 1.3144 1.6580 -5.1391 C.ar 1 <0> -0.2127 18 C15 0.3257 0.8573 -5.6806 C.ar 1 <0> -0.0216 19 C16 0.1127 -0.4127 -5.1804 C.ar 1 <0> -0.1468 20 C17 1.5488 3.0406 -5.6908 C.3 1 <0> 0.5091 21 F1 2.4914 2.9774 -6.7227 F 1 <0> -0.1716 22 F2 0.3464 3.5542 -6.1884 F 1 <0> -0.1742 23 F3 2.0262 3.8739 -4.6735 F 1 <0> -0.1775 24 H2 0.5637 1.5193 0.3388 H 1 <0> 0.1248 25 H3 -0.9730 1.4134 -0.5531 H 1 <0> 0.1241 26 H4 -0.9595 1.2490 1.2192 H 1 <0> 0.1296 27 H5 0.2863 -0.7673 0.9561 H 1 <0> 0.4310 28 H6 -0.0562 -0.3268 -1.9262 H 1 <0> 0.1339 29 H7 1.4806 -0.2209 -1.0343 H 1 <0> 0.1355 30 H8 1.2523 -2.5959 -0.3591 H 1 <0> 0.1101 31 H9 -0.2844 -2.7018 -1.2511 H 1 <0> 0.1053 32 H10 -0.1388 -4.4741 -3.4583 H 1 <0> 0.1283 33 H11 0.3362 -6.8868 -3.5865 H 1 <0> 0.1298 34 H12 2.4924 -7.7616 -2.7809 H 1 <0> 0.1301 35 H13 4.1738 -6.2237 -1.8480 H 1 <0> 0.1308 36 H14 3.7021 -3.8099 -1.7275 H 1 <0> 0.1243 37 H15 2.4789 -0.4374 -2.7657 H 1 <0> 0.1409 38 H16 2.8594 1.8199 -3.6705 H 1 <0> 0.1434 39 H17 -0.2775 1.2233 -6.4983 H 1 <0> 0.1498 40 H18 -0.6567 -1.0394 -5.6066 H 1 <0> 0.1488 41 H19 -1.1362 -0.8653 0.1305 H 1 <0> 0.4318 @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 41 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 7 1 16 5 13 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 34 1 25 11 12 ar 26 11 35 1 27 12 36 1 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 20 1 37 18 19 ar 38 18 39 1 39 19 40 1 40 20 21 1 41 20 22 1 42 20 23 1 @MOLECULE ZINC01530635 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1314 1.5793 -0.4105 C.3 1 <0> -0.1475 2 C2 0.0779 0.0833 -0.2370 C.2 1 <0> 0.4594 3 O1 1.1020 -0.5555 -0.1816 O.2 1 <0> -0.5101 4 O2 -1.1074 -0.5397 -0.1440 O.3 1 <0> -0.3525 5 C3 -1.0833 -1.9591 0.0193 C.3 1 <0> 0.0702 6 C4 -2.5168 -2.4869 0.1058 C.3 1 <0> -0.0778 7 C5 -3.2279 -2.2528 -1.2285 C.3 1 <0> -0.1302 8 C6 -4.7005 -2.6466 -1.0977 C.3 1 <0> 0.1095 9 N1 -5.4089 -2.3056 -2.3339 N.pl3 1 <0> -0.4798 10 C7 -6.1047 -1.1576 -2.5745 C.2 1 <0> 0.2596 11 N2 -6.6080 -1.1835 -3.7738 N.2 1 <0> -0.4584 12 C8 -6.2689 -2.3482 -4.3812 C.ar 1 <0> -0.1110 13 C9 -5.4888 -3.0803 -3.4636 C.ar 1 <0> 0.3246 14 N3 -5.0205 -4.2688 -3.8193 N.ar 1 <0> -0.5770 15 C10 -5.2802 -4.7585 -5.0211 C.ar 1 <0> 0.5878 16 N4 -6.0077 -4.0964 -5.9120 N.ar 1 <0> -0.5622 17 C11 -6.5191 -2.9095 -5.6342 C.ar 1 <0> 0.2674 18 N5 -4.7755 -6.0033 -5.3605 N.pl3 1 <0> -0.8173 19 C12 -2.4908 -3.9854 0.4138 C.3 1 <0> 0.0666 20 O3 -1.9317 -4.1952 1.7120 O.3 1 <0> -0.3533 21 C13 -1.8372 -5.4650 2.1368 C.2 1 <0> 0.4604 22 O4 -2.2166 -6.3684 1.4299 O.2 1 <0> -0.5092 23 C14 -1.2579 -5.7638 3.4956 C.3 1 <0> -0.1475 24 H1 1.1711 1.9017 -0.4662 H 1 <0> 0.1028 25 H2 -0.3849 1.8572 -1.3293 H 1 <0> 0.1010 26 H3 -0.3534 2.0611 0.4386 H 1 <0> 0.1020 27 H4 -0.5793 -2.4144 -0.8332 H 1 <0> 0.0698 28 H5 -0.5478 -2.2105 0.9348 H 1 <0> 0.0811 29 H6 -3.0500 -1.9623 0.8986 H 1 <0> 0.1029 30 H7 -3.1561 -1.1992 -1.4985 H 1 <0> 0.0916 31 H8 -2.7570 -2.8590 -2.0024 H 1 <0> 0.0776 32 H9 -4.7753 -3.7194 -0.9201 H 1 <0> 0.0951 33 H10 -5.1478 -2.1080 -0.2622 H 1 <0> 0.1039 34 H11 -6.2210 -0.3456 -1.8720 H 1 <0> 0.2238 35 H12 -7.1089 -2.3791 -6.3671 H 1 <0> 0.1805 36 H13 -4.2415 -6.5008 -4.7216 H 1 <0> 0.4149 37 H14 -4.9561 -6.3773 -6.2371 H 1 <0> 0.4181 38 H15 -3.5068 -4.3794 0.3877 H 1 <0> 0.0809 39 H16 -1.8828 -4.4989 -0.3310 H 1 <0> 0.0756 40 H17 -0.9737 -4.8310 3.9826 H 1 <0> 0.0924 41 H18 -2.0025 -6.2785 4.1028 H 1 <0> 0.1073 42 H19 -0.3785 -6.3981 3.3841 H 1 <0> 0.1071 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 27 1 10 5 28 1 11 6 7 1 12 6 19 1 13 6 29 1 14 7 8 1 15 7 30 1 16 7 31 1 17 8 9 1 18 8 32 1 19 8 33 1 20 9 13 1 21 9 10 1 22 10 11 2 23 10 34 1 24 11 12 1 25 12 17 ar 26 12 13 ar 27 13 14 ar 28 14 15 ar 29 15 16 ar 30 15 18 1 31 16 17 ar 32 17 35 1 33 18 36 1 34 18 37 1 35 19 20 1 36 19 38 1 37 19 39 1 38 20 21 1 39 21 22 2 40 21 23 1 41 23 40 1 42 23 41 1 43 23 42 1 @MOLECULE ZINC01530618 55 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4688 -0.3734 -0.8375 C.3 1 <0> -0.1855 2 C2 -0.4724 -1.3183 -0.0876 C.3 1 <0> 0.0176 3 C3 0.2078 -1.8047 1.1937 C.3 1 <0> -0.1918 4 N1 -1.7104 -0.6058 0.2554 N.4 1 <0> -0.3787 5 C4 -2.3461 -0.1097 -0.9725 C.3 1 <0> -0.0206 6 C5 -3.5641 0.7416 -0.6081 C.3 1 <0> -0.1372 7 C6 -4.2527 1.2206 -1.8877 C.3 1 <0> 0.0341 8 C7 -5.4303 2.0899 -1.5291 C.ar 1 <0> -0.0933 9 C8 -5.6882 2.3927 -0.2053 C.ar 1 <0> -0.1202 10 C9 -6.7684 3.1901 0.1236 C.ar 1 <0> -0.1121 11 C10 -7.5905 3.6850 -0.8714 C.ar 1 <0> -0.1038 12 C11 -7.3321 3.3829 -2.1954 C.ar 1 <0> -0.1075 13 C12 -6.2494 2.5891 -2.5246 C.ar 1 <0> -0.0957 14 C13 -4.7298 0.0292 -2.6776 C.ar 1 <0> 0.1114 15 C14 -5.8578 -0.6559 -2.2663 C.ar 1 <0> -0.1547 16 C15 -6.2883 -1.7505 -3.0000 C.ar 1 <0> -0.0760 17 C16 -5.5649 -2.1168 -4.1250 C.ar 1 <0> -0.1590 18 C17 -4.4470 -1.3838 -4.4749 C.ar 1 <0> 0.0954 19 N2 -4.0696 -0.3445 -3.7560 N.ar 1 <0> -0.4295 20 C18 -3.2762 2.0145 -2.7167 C.2 1 <0> 0.5143 21 O1 -2.9954 1.6489 -3.8384 O.2 1 <0> -0.4730 22 N3 -2.7150 3.1309 -2.2115 N.am 1 <0> -0.8575 23 C19 -2.6276 -1.5223 0.9458 C.3 1 <0> 0.0167 24 C20 -2.4982 -2.9229 0.3436 C.3 1 <0> -0.1873 25 C21 -2.2747 -1.5723 2.4336 C.3 1 <0> -0.2074 26 H1 1.3874 -0.9021 -1.0920 H 1 <0> 0.1068 27 H2 -0.0158 -0.0269 -1.7503 H 1 <0> 0.0822 28 H3 0.7052 0.4819 -0.2045 H 1 <0> 0.0808 29 H4 -0.7088 -2.1735 -0.7206 H 1 <0> 0.1408 30 H5 0.3060 -0.9728 1.8912 H 1 <0> 0.0837 31 H6 -0.3943 -2.5912 1.6486 H 1 <0> 0.0947 32 H7 1.1963 -2.1965 0.9541 H 1 <0> 0.1047 33 H8 -1.6331 0.4966 -1.5313 H 1 <0> 0.1382 34 H9 -2.6630 -0.9543 -1.5843 H 1 <0> 0.1335 35 H10 -4.2622 0.1446 -0.0214 H 1 <0> 0.1054 36 H11 -3.2430 1.6038 -0.0237 H 1 <0> 0.1035 37 H12 -5.0459 2.0060 0.5721 H 1 <0> 0.1239 38 H13 -6.9703 3.4261 1.1580 H 1 <0> 0.1298 39 H14 -8.4349 4.3074 -0.6144 H 1 <0> 0.1300 40 H15 -7.9746 3.7693 -2.9727 H 1 <0> 0.1297 41 H16 -6.0453 2.3561 -3.5592 H 1 <0> 0.1208 42 H17 -6.3966 -0.3425 -1.3843 H 1 <0> 0.1334 43 H18 -7.1659 -2.3050 -2.7023 H 1 <0> 0.1390 44 H19 -5.8713 -2.9645 -4.7199 H 1 <0> 0.1398 45 H20 -3.8783 -1.6627 -5.3496 H 1 <0> 0.1606 46 H21 -2.9396 3.4233 -1.3143 H 1 <0> 0.3981 47 H22 -2.0865 3.6419 -2.7450 H 1 <0> 0.4090 48 H23 -3.6519 -1.1690 0.8270 H 1 <0> 0.1362 49 H24 -1.5093 -3.3239 0.5657 H 1 <0> 0.0895 50 H25 -3.2594 -3.5746 0.7725 H 1 <0> 0.1038 51 H26 -2.6337 -2.8679 -0.7366 H 1 <0> 0.0760 52 H27 -2.6995 -0.7040 2.9372 H 1 <0> 0.0830 53 H28 -2.6821 -2.4827 2.8733 H 1 <0> 0.1044 54 H29 -1.1909 -1.5659 2.5504 H 1 <0> 0.1005 55 H30 -1.4941 0.1724 0.8602 H 1 <0> 0.4193 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 4 1 7 2 29 1 8 3 30 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 23 1 13 4 55 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 14 1 22 7 20 1 23 8 13 ar 24 8 9 ar 25 9 10 ar 26 9 37 1 27 10 11 ar 28 10 38 1 29 11 12 ar 30 11 39 1 31 12 13 ar 32 12 40 1 33 13 41 1 34 14 19 ar 35 14 15 ar 36 15 16 ar 37 15 42 1 38 16 17 ar 39 16 43 1 40 17 18 ar 41 17 44 1 42 18 19 ar 43 18 45 1 44 20 21 2 45 20 22 am 46 22 46 1 47 22 47 1 48 23 24 1 49 23 25 1 50 23 48 1 51 24 49 1 52 24 50 1 53 24 51 1 54 25 52 1 55 25 53 1 56 25 54 1 @MOLECULE ZINC01530617 55 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4341 0.0036 -1.2915 C.3 1 <0> -0.1831 2 C2 -0.2876 -1.1042 -0.5216 C.3 1 <0> 0.0184 3 C3 0.5608 -1.5265 0.6795 C.3 1 <0> -0.1919 4 N1 -1.5878 -0.6071 -0.0521 N.4 1 <0> -0.3769 5 C4 -2.3934 -0.1795 -1.2037 C.3 1 <0> -0.0223 6 C5 -3.6981 0.4477 -0.7086 C.3 1 <0> -0.1256 7 C6 -4.5584 0.8494 -1.9085 C.3 1 <0> 0.0343 8 C7 -5.8435 1.4672 -1.4208 C.ar 1 <0> -0.0923 9 C8 -6.0775 1.5958 -0.0645 C.ar 1 <0> -0.1134 10 C9 -7.2563 2.1625 0.3828 C.ar 1 <0> -0.1119 11 C10 -8.2010 2.6010 -0.5262 C.ar 1 <0> -0.1038 12 C11 -7.9666 2.4731 -1.8826 C.ar 1 <0> -0.1076 13 C12 -6.7859 1.9103 -2.3299 C.ar 1 <0> -0.1065 14 C13 -3.8090 1.8485 -2.7518 C.ar 1 <0> 0.1249 15 C14 -4.2458 2.1243 -4.0339 C.ar 1 <0> -0.1224 16 C15 -3.5493 3.0450 -4.8014 C.ar 1 <0> -0.0710 17 C16 -2.4345 3.6566 -4.2481 C.ar 1 <0> -0.1560 18 C17 -2.0576 3.3305 -2.9594 C.ar 1 <0> 0.0936 19 N2 -2.7474 2.4535 -2.2562 N.ar 1 <0> -0.4893 20 C18 -4.8699 -0.3720 -2.7345 C.2 1 <0> 0.5226 21 O1 -4.5180 -0.4257 -3.8939 O.2 1 <0> -0.5152 22 N3 -5.5395 -1.4044 -2.1849 N.am 1 <0> -0.8450 23 C19 -2.2909 -1.6780 0.6668 C.3 1 <0> 0.0156 24 C20 -1.9964 -3.0212 -0.0040 C.3 1 <0> -0.1882 25 C21 -1.8114 -1.7173 2.1192 C.3 1 <0> -0.2078 26 H1 1.3989 -0.3652 -1.6399 H 1 <0> 0.1046 27 H2 -0.1703 0.3045 -2.1472 H 1 <0> 0.0798 28 H3 0.5880 0.8608 -0.6360 H 1 <0> 0.0826 29 H4 -0.4415 -1.9613 -1.1771 H 1 <0> 0.1388 30 H5 0.5906 -0.7151 1.4066 H 1 <0> 0.0841 31 H6 0.1226 -2.4117 1.1406 H 1 <0> 0.0945 32 H7 1.5737 -1.7538 0.3469 H 1 <0> 0.1039 33 H8 -1.8352 0.5542 -1.7852 H 1 <0> 0.1515 34 H9 -2.6198 -1.0429 -1.8294 H 1 <0> 0.1206 35 H10 -4.2402 -0.2750 -0.0986 H 1 <0> 0.0915 36 H11 -3.4728 1.3311 -0.1111 H 1 <0> 0.1164 37 H12 -5.3395 1.2533 0.6457 H 1 <0> 0.1248 38 H13 -7.4395 2.2624 1.4425 H 1 <0> 0.1302 39 H14 -9.1223 3.0431 -0.1768 H 1 <0> 0.1304 40 H15 -8.7048 2.8154 -2.5927 H 1 <0> 0.1307 41 H16 -6.6011 1.8139 -3.3896 H 1 <0> 0.1240 42 H17 -5.1184 1.6285 -4.4328 H 1 <0> 0.1392 43 H18 -3.8672 3.2800 -5.8065 H 1 <0> 0.1414 44 H19 -1.8679 4.3786 -4.8175 H 1 <0> 0.1415 45 H20 -1.1905 3.8024 -2.5213 H 1 <0> 0.1617 46 H21 -5.8209 -1.3614 -1.2576 H 1 <0> 0.4030 47 H22 -5.7400 -2.1905 -2.7166 H 1 <0> 0.4123 48 H23 -3.3639 -1.4876 0.6434 H 1 <0> 0.1345 49 H24 -0.9427 -3.2683 0.1246 H 1 <0> 0.0897 50 H25 -2.6101 -3.7977 0.4527 H 1 <0> 0.1036 51 H26 -2.2268 -2.9545 -1.0673 H 1 <0> 0.0761 52 H27 -2.3145 -0.9362 2.6892 H 1 <0> 0.0830 53 H28 -2.0440 -2.6901 2.5524 H 1 <0> 0.1037 54 H29 -0.7343 -1.5537 2.1508 H 1 <0> 0.1007 55 H30 -1.4445 0.1762 0.5676 H 1 <0> 0.4221 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 4 1 7 2 29 1 8 3 30 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 23 1 13 4 55 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 14 1 22 7 20 1 23 8 13 ar 24 8 9 ar 25 9 10 ar 26 9 37 1 27 10 11 ar 28 10 38 1 29 11 12 ar 30 11 39 1 31 12 13 ar 32 12 40 1 33 13 41 1 34 14 19 ar 35 14 15 ar 36 15 16 ar 37 15 42 1 38 16 17 ar 39 16 43 1 40 17 18 ar 41 17 44 1 42 18 19 ar 43 18 45 1 44 20 21 2 45 20 22 am 46 22 46 1 47 22 47 1 48 23 24 1 49 23 25 1 50 23 48 1 51 24 49 1 52 24 50 1 53 24 51 1 54 25 52 1 55 25 53 1 56 25 54 1 @MOLECULE ZINC01530613 58 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1106 1.0426 -2.4306 C.3 1 <0> -0.1879 2 C2 0.1015 -0.4827 -2.5492 C.3 1 <0> -0.0193 3 N1 0.9690 -1.0596 -1.5136 N.4 1 <0> -0.3890 4 C3 0.4078 -0.7696 -0.1874 C.3 1 <0> -0.0167 5 C4 1.3816 -1.2438 0.8933 C.3 1 <0> -0.1894 6 C5 1.0553 -2.5140 -1.7015 C.3 1 <0> -0.0071 7 C6 1.7598 -2.8163 -3.0256 C.3 1 <0> 0.0189 8 O1 3.1110 -2.3557 -2.9622 O.3 1 <0> -0.3537 9 C7 3.8432 -2.4589 -4.0825 C.2 1 <0> 0.4794 10 O2 3.3281 -2.8367 -5.1082 O.2 1 <0> -0.4725 11 C8 5.3075 -2.1037 -4.0610 C.3 1 <0> -0.0362 12 C9 5.4707 -0.6376 -3.6550 C.3 1 <0> -0.1161 13 C10 4.8738 -0.4246 -2.2625 C.3 1 <0> -0.1234 14 C11 5.6004 -1.3169 -1.2542 C.3 1 <0> -0.1202 15 C12 5.4371 -2.7830 -1.6602 C.3 1 <0> -0.1311 16 C13 6.0341 -2.9960 -3.0527 C.3 1 <0> -0.1160 17 C14 5.9045 -2.3167 -5.4536 C.3 1 <0> -0.0689 18 C15 5.7413 -3.7828 -5.8596 C.3 1 <0> -0.1291 19 C16 6.3382 -3.9958 -7.2522 C.3 1 <0> -0.1181 20 C17 5.6117 -3.1034 -8.2605 C.3 1 <0> -0.1200 21 C18 5.7749 -1.6373 -7.8544 C.3 1 <0> -0.1180 22 C19 5.1779 -1.4243 -6.4619 C.3 1 <0> -0.1282 23 H1 -0.2565 1.3327 -1.4461 H 1 <0> 0.0823 24 H2 1.1279 1.4112 -2.5621 H 1 <0> 0.0802 25 H3 -0.5332 1.4707 -3.1990 H 1 <0> 0.1078 26 H4 -0.9159 -0.8513 -2.4177 H 1 <0> 0.1329 27 H5 0.4686 -0.7728 -3.5337 H 1 <0> 0.1281 28 H6 0.2485 0.3040 -0.0871 H 1 <0> 0.1341 29 H7 -0.5430 -1.2903 -0.0734 H 1 <0> 0.1310 30 H8 2.3170 -0.6908 0.8074 H 1 <0> 0.0819 31 H9 0.9456 -1.0697 1.8770 H 1 <0> 0.1075 32 H10 1.5759 -2.3087 0.7653 H 1 <0> 0.0803 33 H11 1.6213 -2.9535 -0.8802 H 1 <0> 0.1447 34 H12 0.0514 -2.9383 -1.7189 H 1 <0> 0.1500 35 H13 1.7504 -3.8914 -3.2050 H 1 <0> 0.1138 36 H14 1.2403 -2.3079 -3.8379 H 1 <0> 0.0925 37 H15 6.5299 -0.3806 -3.6395 H 1 <0> 0.0889 38 H16 4.9531 -0.0018 -4.3733 H 1 <0> 0.0739 39 H17 4.9901 0.6199 -1.9732 H 1 <0> 0.0695 40 H18 3.8146 -0.6815 -2.2780 H 1 <0> 0.0584 41 H19 6.6595 -1.0600 -1.2386 H 1 <0> 0.0690 42 H20 5.1751 -1.1652 -0.2621 H 1 <0> 0.0622 43 H21 5.9548 -3.4188 -0.9419 H 1 <0> 0.0693 44 H22 4.3780 -3.0400 -1.6757 H 1 <0> 0.0763 45 H23 5.9178 -4.0405 -3.3420 H 1 <0> 0.0749 46 H24 7.0933 -2.7391 -3.0372 H 1 <0> 0.0867 47 H25 6.9636 -2.0597 -5.4381 H 1 <0> 0.0877 48 H26 6.2589 -4.4185 -5.1413 H 1 <0> 0.0602 49 H27 4.6821 -4.0397 -5.8752 H 1 <0> 0.0819 50 H28 7.3974 -3.7388 -7.2366 H 1 <0> 0.0614 51 H29 6.2219 -5.0403 -7.5414 H 1 <0> 0.0629 52 H30 6.0369 -3.2552 -9.2525 H 1 <0> 0.0622 53 H31 4.5525 -3.3604 -8.2760 H 1 <0> 0.0617 54 H32 6.8340 -1.3804 -7.8389 H 1 <0> 0.0613 55 H33 5.2573 -1.0016 -8.5728 H 1 <0> 0.0622 56 H34 4.1188 -1.6813 -6.4774 H 1 <0> 0.0822 57 H35 5.2942 -0.3798 -6.1726 H 1 <0> 0.0584 58 H36 1.8911 -0.6561 -1.5842 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 27 1 8 3 4 1 9 3 6 1 10 3 58 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 30 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 9 10 2 25 9 11 1 26 11 16 1 27 11 12 1 28 11 17 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 45 1 42 16 46 1 43 17 22 1 44 17 18 1 45 17 47 1 46 18 19 1 47 18 48 1 48 18 49 1 49 19 20 1 50 19 50 1 51 19 51 1 52 20 21 1 53 20 52 1 54 20 53 1 55 21 22 1 56 21 54 1 57 21 55 1 58 22 56 1 59 22 57 1 @MOLECULE ZINC01530612 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9006 -0.2336 1.9559 C.3 1 <0> -0.0941 2 C2 0.7615 -1.7223 2.1442 C.2 1 <0> 0.1200 3 C3 -0.4074 -2.4247 2.1212 C.2 1 <0> -0.2775 4 C4 -0.0592 -3.8356 2.3484 C.2 1 <0> 0.1831 5 N1 1.2415 -3.8886 2.4874 N.2 1 <0> -0.2802 6 O1 1.7621 -2.5809 2.3565 O.3 1 <0> -0.0679 7 C5 -1.0010 -4.9791 2.4084 C.ar 1 <0> -0.0361 8 C6 -1.7708 -5.3116 1.2937 C.ar 1 <0> 0.0043 9 C7 -2.6462 -6.3784 1.3559 C.ar 1 <0> -0.1000 10 C8 -2.7605 -7.1160 2.5204 C.ar 1 <0> -0.0692 11 C9 -2.0004 -6.7911 3.6292 C.ar 1 <0> -0.1073 12 C10 -1.1168 -5.7304 3.5779 C.ar 1 <0> 0.0027 13 Cl1 -0.1584 -5.3286 4.9684 Cl 1 <0> -0.0452 14 Cl2 -1.6296 -4.3864 -0.1684 Cl 1 <0> -0.0232 15 C11 -1.7578 -1.8762 1.9102 C.2 1 <0> 0.5942 16 O2 -2.1790 -1.7150 0.7807 O.2 1 <0> -0.5019 17 N2 -2.5269 -1.5530 2.9687 N.am 1 <0> -0.7002 18 C12 -3.8702 -1.0074 2.7588 C.3 1 <0> 0.0691 19 H1 -3.9736 -0.5091 1.7949 H 1 <0> 0.1419 20 C13 -4.3689 -0.1622 3.9321 C.3 1 <0> 0.1284 21 H2 -3.6926 -0.0386 4.7780 H 1 <0> 0.1521 22 N3 -5.4205 -1.1974 4.0284 N.am 1 <0> -0.5221 23 C14 -4.9679 -2.0048 3.0344 C.2 1 <0> 0.5069 24 O3 -5.3022 -3.0724 2.5660 O.2 1 <0> -0.3783 25 C15 -6.7952 -0.6970 3.9574 C.3 1 <0> 0.0141 26 H3 -7.1053 -0.3494 4.9429 H 1 <0> 0.0996 27 C16 -6.8776 0.4831 2.9423 C.3 1 <0> 0.0288 28 S1 -5.2793 1.3481 3.4004 S.3 1 <0> -0.3311 29 C17 -8.0958 1.3705 3.2062 C.3 1 <0> -0.1205 30 C18 -6.8503 -0.0140 1.4956 C.3 1 <0> -0.1398 31 C19 -7.7096 -1.8074 3.5078 C.2 1 <0> 0.4977 32 O4 -7.3079 -2.9584 3.4901 O.co2 1 <0> -0.6423 33 O5 -8.8510 -1.5547 3.1618 O.co2 1 <0> -0.6806 34 H4 1.9528 0.0439 2.0197 H 1 <0> 0.0927 35 H5 0.5095 0.0471 0.9780 H 1 <0> 0.1038 36 H6 0.3403 0.2850 2.7338 H 1 <0> 0.1014 37 H7 -3.2428 -6.6369 0.4936 H 1 <0> 0.1494 38 H8 -3.4466 -7.9489 2.5641 H 1 <0> 0.1501 39 H9 -2.0945 -7.3706 4.5356 H 1 <0> 0.1481 40 H10 -2.1910 -1.6816 3.8696 H 1 <0> 0.4054 41 H11 -8.0315 1.7861 4.2118 H 1 <0> 0.0612 42 H12 -8.1189 2.1817 2.4786 H 1 <0> 0.0569 43 H13 -9.0048 0.7758 3.1163 H 1 <0> 0.1013 44 H14 -7.6990 -0.6758 1.3227 H 1 <0> 0.0935 45 H15 -6.9096 0.8375 0.8176 H 1 <0> 0.0641 46 H16 -5.9230 -0.5578 1.3157 H 1 <0> 0.0471 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 15 1 9 4 5 2 10 4 7 1 11 5 6 1 12 7 12 ar 13 7 8 ar 14 8 9 ar 15 8 14 1 16 9 10 ar 17 9 37 1 18 10 11 ar 19 10 38 1 20 11 12 ar 21 11 39 1 22 12 13 1 23 15 16 2 24 15 17 am 25 17 18 1 26 17 40 1 27 18 19 1 28 18 23 1 29 18 20 1 30 20 21 1 31 20 28 1 32 20 22 1 33 22 23 am 34 22 25 1 35 23 24 2 36 25 26 1 37 25 27 1 38 25 31 1 39 27 28 1 40 27 29 1 41 27 30 1 42 29 41 1 43 29 42 1 44 29 43 1 45 30 44 1 46 30 45 1 47 30 46 1 48 31 32 2 49 31 33 1 @MOLECULE ZINC01530611 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -5.6811 1.3607 -0.3895 C.3 1 <0> -0.0475 2 N1 -5.6577 -0.0983 -0.2206 N.4 1 <0> -0.5096 3 C2 -4.2653 -0.5656 -0.1914 C.3 1 <0> -0.0084 4 C3 -4.2409 -2.0853 -0.0155 C.3 1 <0> -0.1794 5 C4 -2.7907 -2.5720 0.0149 C.3 1 <0> 0.1487 6 N2 -2.7680 -4.0325 0.1272 N.pl3 1 <0> -0.6107 7 C5 -2.6913 -4.8424 -1.0108 C.ar 1 <0> 0.1751 8 C6 -1.6220 -4.6466 -1.8788 C.ar 1 <0> -0.1410 9 C7 -1.4736 -5.4397 -2.9971 C.ar 1 <0> -0.1023 10 C8 -2.4002 -6.4363 -3.2444 C.ar 1 <0> -0.1264 11 C9 -3.4660 -6.6200 -2.3938 C.ar 1 <0> -0.1102 12 C10 -3.6460 -5.8156 -1.2664 C.ar 1 <0> -0.0994 13 C11 -4.9119 -6.0915 -0.4880 C.3 1 <0> -0.0689 14 C12 -5.1138 -5.1475 0.6844 C.3 1 <0> -0.0774 15 C13 -4.0023 -5.2798 1.6948 C.ar 1 <0> -0.0996 16 C14 -2.8165 -4.6605 1.3756 C.ar 1 <0> 0.1518 17 C15 -1.7436 -4.6795 2.2507 C.ar 1 <0> -0.1184 18 C16 -1.8773 -5.3599 3.4502 C.ar 1 <0> -0.1095 19 C17 -3.0600 -6.0057 3.7614 C.ar 1 <0> -0.1164 20 C18 -4.1454 -5.9689 2.8764 C.ar 1 <0> -0.1028 21 H1 -6.7143 1.7075 -0.4111 H 1 <0> 0.1266 22 H2 -5.1573 1.8313 0.4426 H 1 <0> 0.1238 23 H3 -5.1891 1.6261 -1.3252 H 1 <0> 0.1238 24 H4 -6.1131 -0.3440 0.6456 H 1 <0> 0.4303 25 H5 -3.7733 -0.3002 -1.1272 H 1 <0> 0.1329 26 H6 -3.7415 -0.0951 0.6406 H 1 <0> 0.1330 27 H7 -4.7329 -2.3506 0.9203 H 1 <0> 0.0915 28 H8 -4.7647 -2.5558 -0.8475 H 1 <0> 0.0913 29 H9 -2.2869 -2.2703 -0.9034 H 1 <0> 0.0828 30 H10 -2.2782 -2.1337 0.8713 H 1 <0> 0.0803 31 H11 -0.9026 -3.8672 -1.6754 H 1 <0> 0.1215 32 H12 -0.6444 -5.2844 -3.6715 H 1 <0> 0.1277 33 H13 -2.2869 -7.0730 -4.1093 H 1 <0> 0.1251 34 H14 -4.1790 -7.4039 -2.6024 H 1 <0> 0.1223 35 H15 -5.7638 -5.9997 -1.1617 H 1 <0> 0.0796 36 H16 -4.8754 -7.1138 -0.1117 H 1 <0> 0.0764 37 H17 -5.1407 -4.1220 0.3160 H 1 <0> 0.0728 38 H18 -6.0638 -5.3767 1.1673 H 1 <0> 0.0709 39 H19 -0.8216 -4.1746 2.0032 H 1 <0> 0.1257 40 H20 -1.0526 -5.3858 4.1470 H 1 <0> 0.1276 41 H21 -3.1485 -6.5434 4.6939 H 1 <0> 0.1270 42 H22 -5.0720 -6.4709 3.1123 H 1 <0> 0.1291 43 H23 -6.1426 -0.5339 -0.9908 H 1 <0> 0.4303 @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 43 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 16 1 18 6 7 1 19 7 12 ar 20 7 8 ar 21 8 9 ar 22 8 31 1 23 9 10 ar 24 9 32 1 25 10 11 ar 26 10 33 1 27 11 12 ar 28 11 34 1 29 12 13 1 30 13 14 1 31 13 35 1 32 13 36 1 33 14 15 1 34 14 37 1 35 14 38 1 36 15 20 ar 37 15 16 ar 38 16 17 ar 39 17 18 ar 40 17 39 1 41 18 19 ar 42 18 40 1 43 19 20 ar 44 19 41 1 45 20 42 1 @MOLECULE ZINC01530603 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3405 0.9344 0.8993 C.3 1 <0> -0.0958 2 C2 0.2842 -0.5653 1.0369 C.2 1 <0> 0.1246 3 C3 -0.8415 -1.3322 0.9676 C.2 1 <0> -0.2941 4 C4 -0.4165 -2.7276 1.1559 C.2 1 <0> 0.1797 5 N1 0.8822 -2.7108 1.3194 N.2 1 <0> -0.2793 6 O1 1.3287 -1.3719 1.2419 O.3 1 <0> -0.0761 7 C5 -1.2918 -3.9247 1.1599 C.ar 1 <0> -0.0456 8 C6 -2.6653 -3.7878 0.9663 C.ar 1 <0> -0.0637 9 C7 -3.4750 -4.9050 0.9710 C.ar 1 <0> -0.1007 10 C8 -2.9266 -6.1601 1.1673 C.ar 1 <0> -0.0825 11 C9 -1.5650 -6.3032 1.3604 C.ar 1 <0> -0.1178 12 C10 -0.7432 -5.1925 1.3516 C.ar 1 <0> -0.0096 13 Cl1 0.9673 -5.3740 1.5865 Cl 1 <0> -0.0423 14 C11 -2.2174 -0.8551 0.7476 C.2 1 <0> 0.5955 15 O2 -2.6538 -0.7581 -0.3835 O.2 1 <0> -0.5122 16 N2 -2.9929 -0.5260 1.7996 N.am 1 <0> -0.7017 17 C12 -4.3615 -0.0514 1.5807 C.3 1 <0> 0.0648 18 H1 -4.4948 0.4031 0.5990 H 1 <0> 0.1436 19 C13 -4.8902 0.8157 2.7245 C.3 1 <0> 0.1286 20 H2 -4.2143 1.0035 3.5587 H 1 <0> 0.1536 21 N3 -5.8921 -0.2621 2.8707 N.am 1 <0> -0.5198 22 C14 -5.4098 -1.0865 1.9050 C.2 1 <0> 0.5072 23 O3 -5.6978 -2.1860 1.4818 O.2 1 <0> -0.3824 24 C15 -7.2889 0.1714 2.7927 C.3 1 <0> 0.0133 25 H3 -7.6076 0.5431 3.7666 H 1 <0> 0.1005 26 C16 -7.4332 1.3055 1.7330 C.3 1 <0> 0.0292 27 S1 -5.8733 2.2604 2.1424 S.3 1 <0> -0.3297 28 C17 -8.6891 2.1457 1.9731 C.3 1 <0> -0.1207 29 C18 -7.3935 0.7534 0.3066 C.3 1 <0> -0.1409 30 C19 -8.1542 -0.9967 2.3952 C.2 1 <0> 0.4986 31 O4 -7.7149 -2.1319 2.4637 O.co2 1 <0> -0.6430 32 O5 -9.2935 -0.8064 2.0051 O.co2 1 <0> -0.6792 33 H4 1.3735 1.2693 0.9933 H 1 <0> 0.0930 34 H5 -0.0481 1.2245 -0.0769 H 1 <0> 0.1030 35 H6 -0.2631 1.3940 1.6819 H 1 <0> 0.1013 36 H7 -3.0951 -2.8089 0.8132 H 1 <0> 0.1379 37 H8 -4.5394 -4.7996 0.8214 H 1 <0> 0.1475 38 H9 -3.5648 -7.0314 1.1701 H 1 <0> 0.1403 39 H10 -1.1426 -7.2853 1.5139 H 1 <0> 0.1402 40 H11 -2.6448 -0.6034 2.7017 H 1 <0> 0.4084 41 H12 -8.6369 2.6032 2.9610 H 1 <0> 0.0611 42 H13 -8.7550 2.9256 1.2145 H 1 <0> 0.0572 43 H14 -9.5703 1.5068 1.9147 H 1 <0> 0.1017 44 H15 -8.2119 0.0470 0.1675 H 1 <0> 0.0960 45 H16 -7.4969 1.5738 -0.4035 H 1 <0> 0.0643 46 H17 -6.4433 0.2461 0.1398 H 1 <0> 0.0460 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 14 1 9 4 5 2 10 4 7 1 11 5 6 1 12 7 12 ar 13 7 8 ar 14 8 9 ar 15 8 36 1 16 9 10 ar 17 9 37 1 18 10 11 ar 19 10 38 1 20 11 12 ar 21 11 39 1 22 12 13 1 23 14 15 2 24 14 16 am 25 16 17 1 26 16 40 1 27 17 18 1 28 17 22 1 29 17 19 1 30 19 20 1 31 19 27 1 32 19 21 1 33 21 22 am 34 21 24 1 35 22 23 2 36 24 25 1 37 24 26 1 38 24 30 1 39 26 27 1 40 26 28 1 41 26 29 1 42 28 41 1 43 28 42 1 44 28 43 1 45 29 44 1 46 29 45 1 47 29 46 1 48 30 31 2 49 30 32 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 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0.2921 C.3 1 <0> 0.0015 14 C8 -2.1042 5.0406 1.2426 C.3 1 <0> 0.0217 15 N3 -2.5389 6.3035 0.6311 N.3 1 <0> -0.4959 16 C9 -3.3564 6.0558 -0.5640 C.3 1 <0> -0.0271 17 C10 -4.5712 5.2492 -0.1834 C.2 1 <0> 0.4640 18 O5 -4.7944 4.9997 0.9889 O.co2 1 <0> -0.6838 19 O6 -5.3307 4.8463 -1.0478 O.co2 1 <0> -0.6903 20 C11 -3.2630 7.1361 1.6009 C.3 1 <0> 0.0474 21 C12 -3.3327 8.5533 1.0931 C.2 1 <0> 0.4744 22 O7 -2.7550 8.8601 0.0772 O.2 1 <0> -0.5047 23 O8 -4.0366 9.4747 1.7694 O.3 1 <0> -0.5154 24 C13 0.3271 2.4388 0.0643 C.3 1 <0> -0.0830 25 C14 1.5575 3.3085 0.0316 C.2 1 <0> 0.4974 26 O9 1.6276 4.2925 0.7481 O.co2 1 <0> -0.6816 27 O10 2.4827 3.0281 -0.7112 O.co2 1 <0> -0.6620 28 H1 -2.2034 1.8649 0.0836 H 1 <0> 0.1148 29 H2 -2.6266 2.6498 1.6240 H 1 <0> 0.1298 30 H3 -0.5910 0.4028 1.2715 H 1 <0> 0.0919 31 H4 -1.0142 1.1878 2.8120 H 1 <0> 0.0623 32 H5 -3.8157 -1.1943 0.8185 H 1 <0> 0.0896 33 H6 -3.2444 0.2967 0.0317 H 1 <0> 0.0585 34 H7 -1.5670 -1.8369 2.3951 H 1 <0> 0.0730 35 H8 -1.6707 -0.7104 3.7694 H 1 <0> 0.0481 36 H9 -0.2893 4.9533 0.0853 H 1 <0> 0.1435 37 H10 -1.6663 4.0899 -0.6403 H 1 <0> 0.1060 38 H11 -2.9734 4.4113 1.4337 H 1 <0> 0.1037 39 H12 -1.5929 5.2490 2.1824 H 1 <0> 0.0777 40 H13 -3.6716 7.0073 -0.9922 H 1 <0> 0.0771 41 H14 -2.7691 5.5038 -1.2979 H 1 <0> 0.0772 42 H15 -4.2728 6.7469 1.7315 H 1 <0> 0.1243 43 H16 -2.7402 7.1181 2.5571 H 1 <0> 0.1046 44 H17 -4.0225 10.3538 1.3668 H 1 <0> 0.3942 45 H18 0.5849 1.4597 0.4680 H 1 <0> 0.1340 46 H19 -0.0633 2.3236 -0.9468 H 1 <0> 0.1169 47 H20 -0.2987 3.2662 1.8216 H 1 <0> 0.4145 @BOND 1 1 2 1 2 1 12 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 8 1 10 4 5 1 11 4 32 1 12 4 33 1 13 5 6 2 14 5 7 1 15 8 9 1 16 8 34 1 17 8 35 1 18 9 10 2 19 9 11 1 20 12 13 1 21 12 24 1 22 12 47 1 23 13 14 1 24 13 36 1 25 13 37 1 26 14 15 1 27 14 38 1 28 14 39 1 29 15 16 1 30 15 20 1 31 16 17 1 32 16 40 1 33 16 41 1 34 17 18 2 35 17 19 1 36 20 21 1 37 20 42 1 38 20 43 1 39 21 22 2 40 21 23 1 41 23 44 1 42 24 25 1 43 24 45 1 44 24 46 1 45 25 26 2 46 25 27 1 @MOLECULE ZINC01530598 48 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1485 1.7486 -0.3566 C.3 1 <0> 0.0263 2 O1 -0.0696 0.3268 -0.2373 O.3 1 <0> -0.3164 3 C2 0.5479 -0.3435 -1.2451 C.ar 1 <0> 0.1347 4 C3 1.0719 0.3569 -2.3236 C.ar 1 <0> -0.2047 5 C4 1.6991 -0.3195 -3.3480 C.ar 1 <0> -0.0536 6 C5 1.8076 -1.7104 -3.3000 C.ar 1 <0> -0.0787 7 C6 1.2800 -2.4108 -2.2138 C.ar 1 <0> -0.0626 8 C7 0.6585 -1.7267 -1.1910 C.ar 1 <0> -0.1493 9 C8 2.4795 -2.4402 -4.3974 C.2 1 <0> -0.0134 10 C9 3.8068 -2.2621 -4.6180 C.2 1 <0> -0.0123 11 C10 4.6042 -1.4482 -3.6879 C.ar 1 <0> -0.0935 12 C11 4.5098 -1.6632 -2.3086 C.ar 1 <0> -0.0432 13 C12 5.2588 -0.8979 -1.4419 C.ar 1 <0> -0.1521 14 C13 6.1068 0.0857 -1.9351 C.ar 1 <0> 0.1408 15 C14 6.2041 0.3036 -3.3037 C.ar 1 <0> -0.2104 16 C15 5.4642 -0.4601 -4.1796 C.ar 1 <0> -0.0527 17 O2 6.8433 0.8375 -1.0760 O.3 1 <0> -0.3154 18 C16 7.6947 1.8314 -1.6498 C.3 1 <0> 0.0255 19 Cl1 4.5634 -2.9951 -5.9979 Cl 1 <0> -0.0614 20 C17 1.7046 -3.3641 -5.2545 C.ar 1 <0> -0.0881 21 C18 0.6955 -2.8699 -6.0828 C.ar 1 <0> -0.0546 22 C19 -0.0239 -3.7340 -6.8804 C.ar 1 <0> -0.1518 23 C20 0.2537 -5.0945 -6.8601 C.ar 1 <0> 0.1342 24 C21 1.2564 -5.5900 -6.0371 C.ar 1 <0> -0.2074 25 C22 1.9845 -4.7316 -5.2413 C.ar 1 <0> -0.0531 26 O3 -0.4580 -5.9431 -7.6473 O.3 1 <0> -0.3171 27 C23 -0.1205 -7.3299 -7.5774 C.3 1 <0> 0.0262 28 H1 0.8574 2.1649 -0.4121 H 1 <0> 0.0563 29 H2 -0.6992 2.0073 -1.2610 H 1 <0> 0.0563 30 H3 -0.6638 2.1581 0.5122 H 1 <0> 0.1013 31 H4 0.9875 1.4330 -2.3601 H 1 <0> 0.1291 32 H5 2.1057 0.2259 -4.1869 H 1 <0> 0.1240 33 H6 1.3617 -3.4870 -2.1732 H 1 <0> 0.1306 34 H7 0.2537 -2.2675 -0.3484 H 1 <0> 0.1331 35 H8 3.8506 -2.4274 -1.9241 H 1 <0> 0.1321 36 H9 5.1864 -1.0628 -0.3770 H 1 <0> 0.1338 37 H10 6.8646 1.0698 -3.6819 H 1 <0> 0.1314 38 H11 5.5441 -0.2932 -5.2436 H 1 <0> 0.1286 39 H12 8.2245 2.3582 -0.8561 H 1 <0> 0.1019 40 H13 8.4159 1.3533 -2.3128 H 1 <0> 0.0574 41 H14 7.0933 2.5409 -2.2182 H 1 <0> 0.0568 42 H15 0.4786 -1.8120 -6.0986 H 1 <0> 0.1292 43 H16 -0.8048 -3.3524 -7.5215 H 1 <0> 0.1324 44 H17 1.4688 -6.6488 -6.0236 H 1 <0> 0.1301 45 H18 2.7674 -5.1172 -4.6051 H 1 <0> 0.1252 46 H19 0.9214 -7.4653 -7.8677 H 1 <0> 0.0564 47 H20 -0.2629 -7.6875 -6.5576 H 1 <0> 0.0566 48 H21 -0.7624 -7.8946 -8.2534 H 1 <0> 0.1011 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 31 1 10 5 6 ar 11 5 32 1 12 6 7 ar 13 6 9 1 14 7 8 ar 15 7 33 1 16 8 34 1 17 9 10 2 18 9 20 1 19 10 11 1 20 10 19 1 21 11 16 ar 22 11 12 ar 23 12 13 ar 24 12 35 1 25 13 14 ar 26 13 36 1 27 14 15 ar 28 14 17 1 29 15 16 ar 30 15 37 1 31 16 38 1 32 17 18 1 33 18 39 1 34 18 40 1 35 18 41 1 36 20 25 ar 37 20 21 ar 38 21 22 ar 39 21 42 1 40 22 23 ar 41 22 43 1 42 23 24 ar 43 23 26 1 44 24 25 ar 45 24 44 1 46 25 45 1 47 26 27 1 48 27 46 1 49 27 47 1 50 27 48 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 ZINC01530580 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0233 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3130 3 C2 0.6062 -0.6075 -1.0564 C.ar 1 <0> 0.1098 4 C3 1.1729 0.1590 -2.0621 C.ar 1 <0> -0.1705 5 C4 1.7870 -0.4560 -3.1371 C.ar 1 <0> -0.0978 6 C5 1.8372 -1.8356 -3.2121 C.ar 1 <0> -0.1160 7 C6 1.2734 -2.6062 -2.2124 C.ar 1 <0> -0.1649 8 C7 0.6617 -1.9961 -1.1290 C.ar 1 <0> 0.0803 9 O2 0.1119 -2.7526 -0.1417 O.3 1 <0> -0.3191 10 C8 0.2064 -4.1715 -0.2827 C.3 1 <0> 0.0232 11 C9 -0.4630 -4.8487 0.9148 C.3 1 <0> 0.0020 12 N1 -1.9017 -4.5521 0.9040 N.4 1 <0> -0.5050 13 C10 -2.5444 -5.2023 2.0538 C.3 1 <0> -0.0416 14 C11 -4.0428 -4.8933 2.0425 C.3 1 <0> 0.0851 15 H1 -4.1910 -3.8138 2.0149 H 1 <0> 0.1355 16 C12 -4.6910 -5.4650 3.3051 C.3 1 <0> 0.0288 17 O3 -6.0655 -5.0771 3.3523 O.3 1 <0> -0.2955 18 C13 -6.7910 -5.5055 4.4180 C.ar 1 <0> 0.1791 19 C14 -6.1946 -6.2769 5.4003 C.ar 1 <0> -0.2456 20 C15 -6.9338 -6.7140 6.4870 C.ar 1 <0> -0.0443 21 C16 -8.2684 -6.3887 6.6050 C.ar 1 <0> -0.1712 22 C17 -8.8884 -5.6144 5.6285 C.ar 1 <0> 0.1819 23 C18 -8.1411 -5.1648 4.5306 C.ar 1 <0> -0.1299 24 C19 -9.0617 -4.3762 3.6919 C.ar 1 <0> -0.0923 25 C20 -8.9130 -3.6898 2.4889 C.ar 1 <0> -0.0604 26 C21 -9.9908 -3.0295 1.9395 C.ar 1 <0> -0.1468 27 C22 -11.2205 -3.0461 2.5799 C.ar 1 <0> -0.0826 28 C23 -11.3814 -3.7209 3.7708 C.ar 1 <0> -0.1382 29 C24 -10.3053 -4.3943 4.3408 C.ar 1 <0> 0.1335 30 N2 -10.1844 -5.1495 5.4941 N.pl3 1 <0> -0.6121 31 H2 -10.9022 -5.3180 6.1244 H 1 <0> 0.4226 32 O4 -4.6428 -5.4861 0.8889 O.3 1 <0> -0.5420 33 H3 1.0053 1.8021 0.0021 H 1 <0> 0.0601 34 H4 -0.5445 1.7859 -0.8732 H 1 <0> 0.0597 35 H5 -0.5275 1.7763 0.9067 H 1 <0> 0.1055 36 H6 1.1344 1.2368 -2.0063 H 1 <0> 0.1417 37 H7 2.2283 0.1425 -3.9203 H 1 <0> 0.1351 38 H8 2.3175 -2.3124 -4.0537 H 1 <0> 0.1342 39 H9 1.3136 -3.6837 -2.2735 H 1 <0> 0.1348 40 H10 -0.2940 -4.4795 -1.2008 H 1 <0> 0.0873 41 H11 1.2558 -4.4633 -0.3254 H 1 <0> 0.1106 42 H12 -0.3138 -5.9267 0.8528 H 1 <0> 0.1521 43 H13 -0.0216 -4.4734 1.8380 H 1 <0> 0.1446 44 H14 -2.0398 -3.5542 0.9614 H 1 <0> 0.4387 45 H15 -2.3952 -6.2803 1.9918 H 1 <0> 0.1414 46 H16 -2.1030 -4.8270 2.9770 H 1 <0> 0.1478 47 H17 -4.6207 -6.5526 3.2891 H 1 <0> 0.0785 48 H18 -4.1745 -5.0804 4.1846 H 1 <0> 0.0831 49 H19 -5.1500 -6.5390 5.3190 H 1 <0> 0.1279 50 H20 -6.4604 -7.3155 7.2489 H 1 <0> 0.1352 51 H21 -8.8343 -6.7358 7.4570 H 1 <0> 0.1305 52 H22 -7.9561 -3.6747 1.9885 H 1 <0> 0.1254 53 H23 -9.8771 -2.4969 1.0069 H 1 <0> 0.1275 54 H24 -12.0593 -2.5255 2.1419 H 1 <0> 0.1319 55 H25 -12.3433 -3.7273 4.2617 H 1 <0> 0.1270 56 H26 -4.5494 -6.4477 0.8473 H 1 <0> 0.3897 57 H27 -2.3103 -4.8995 0.0494 H 1 <0> 0.4329 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 37 1 12 6 7 ar 13 6 38 1 14 7 8 ar 15 7 39 1 16 8 9 1 17 9 10 1 18 10 11 1 19 10 40 1 20 10 41 1 21 11 12 1 22 11 42 1 23 11 43 1 24 12 13 1 25 12 44 1 26 12 57 1 27 13 14 1 28 13 45 1 29 13 46 1 30 14 15 1 31 14 16 1 32 14 32 1 33 16 17 1 34 16 47 1 35 16 48 1 36 17 18 1 37 18 23 ar 38 18 19 ar 39 19 20 ar 40 19 49 1 41 20 21 ar 42 20 50 1 43 21 22 ar 44 21 51 1 45 22 30 1 46 22 23 ar 47 23 24 1 48 24 29 ar 49 24 25 ar 50 25 26 ar 51 25 52 1 52 26 27 ar 53 26 53 1 54 27 28 ar 55 27 54 1 56 28 29 ar 57 28 55 1 58 29 30 1 59 30 31 1 60 32 56 1 @MOLECULE ZINC01530579 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0234 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3124 3 C2 0.6062 -0.6075 -1.0564 C.ar 1 <0> 0.1102 4 C3 1.1729 0.1590 -2.0621 C.ar 1 <0> -0.1707 5 C4 1.7870 -0.4560 -3.1371 C.ar 1 <0> -0.0979 6 C5 1.8372 -1.8356 -3.2121 C.ar 1 <0> -0.1163 7 C6 1.2734 -2.6062 -2.2124 C.ar 1 <0> -0.1651 8 C7 0.6617 -1.9961 -1.1290 C.ar 1 <0> 0.0803 9 O2 0.1119 -2.7526 -0.1417 O.3 1 <0> -0.3185 10 C8 0.2064 -4.1715 -0.2827 C.3 1 <0> 0.0231 11 C9 -0.4630 -4.8487 0.9148 C.3 1 <0> 0.0020 12 N1 -1.9017 -4.5521 0.9040 N.4 1 <0> -0.5046 13 C10 -2.5444 -5.2023 2.0538 C.3 1 <0> -0.0423 14 C11 -4.0428 -4.8933 2.0425 C.3 1 <0> 0.0852 15 H1 -4.4843 -5.2687 1.1193 H 1 <0> 0.1354 16 C12 -4.7123 -5.5706 3.2401 C.3 1 <0> 0.0286 17 O3 -6.1265 -5.3798 3.1660 O.3 1 <0> -0.2954 18 C13 -6.8751 -5.9229 4.1611 C.ar 1 <0> 0.1791 19 C14 -6.2645 -6.6191 5.1897 C.ar 1 <0> -0.2456 20 C15 -7.0273 -7.1730 6.2045 C.ar 1 <0> -0.0444 21 C16 -8.3996 -7.0397 6.2043 C.ar 1 <0> -0.1712 22 C17 -9.0343 -6.3440 5.1793 C.ar 1 <0> 0.1818 23 C18 -8.2644 -5.7764 4.1541 C.ar 1 <0> -0.1299 24 C19 -9.2097 -5.1108 3.2397 C.ar 1 <0> -0.0923 25 C20 -9.0542 -4.3908 2.0573 C.ar 1 <0> -0.0604 26 C21 -10.1619 -3.8790 1.4166 C.ar 1 <0> -0.1468 27 C22 -11.4283 -4.0780 1.9446 C.ar 1 <0> -0.0826 28 C23 -11.5964 -4.7880 3.1139 C.ar 1 <0> -0.1382 29 C24 -10.4904 -5.3134 3.7750 C.ar 1 <0> 0.1336 30 N2 -10.3660 -6.0629 4.9316 N.pl3 1 <0> -0.6121 31 H2 -11.1055 -6.3405 5.4947 H 1 <0> 0.4226 32 O4 -4.2384 -3.4801 2.1238 O.3 1 <0> -0.5417 33 H3 1.0053 1.8021 0.0021 H 1 <0> 0.0599 34 H4 -0.5445 1.7859 -0.8732 H 1 <0> 0.0597 35 H5 -0.5275 1.7763 0.9067 H 1 <0> 0.1055 36 H6 1.1344 1.2368 -2.0063 H 1 <0> 0.1417 37 H7 2.2283 0.1425 -3.9203 H 1 <0> 0.1350 38 H8 2.3175 -2.3124 -4.0537 H 1 <0> 0.1340 39 H9 1.3136 -3.6837 -2.2735 H 1 <0> 0.1347 40 H10 -0.2940 -4.4795 -1.2008 H 1 <0> 0.0872 41 H11 1.2558 -4.4633 -0.3254 H 1 <0> 0.1106 42 H12 -0.3138 -5.9267 0.8528 H 1 <0> 0.1526 43 H13 -0.0216 -4.4734 1.8380 H 1 <0> 0.1440 44 H14 -2.0398 -3.5542 0.9614 H 1 <0> 0.4417 45 H15 -2.3952 -6.2803 1.9918 H 1 <0> 0.1479 46 H16 -2.1030 -4.8270 2.9770 H 1 <0> 0.1411 47 H17 -4.4883 -6.6372 3.2262 H 1 <0> 0.0830 48 H18 -4.3343 -5.1319 4.1636 H 1 <0> 0.0784 49 H19 -5.1904 -6.7310 5.2009 H 1 <0> 0.1279 50 H20 -6.5426 -7.7147 7.0033 H 1 <0> 0.1351 51 H21 -8.9834 -7.4765 7.0010 H 1 <0> 0.1305 52 H22 -8.0687 -4.2338 1.6443 H 1 <0> 0.1254 53 H23 -10.0429 -3.3206 0.4999 H 1 <0> 0.1275 54 H24 -12.2904 -3.6728 1.4356 H 1 <0> 0.1319 55 H25 -12.5872 -4.9370 3.5170 H 1 <0> 0.1270 56 H26 -3.8700 -3.0774 2.9221 H 1 <0> 0.3907 57 H27 -2.3103 -4.8995 0.0494 H 1 <0> 0.4299 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 37 1 12 6 7 ar 13 6 38 1 14 7 8 ar 15 7 39 1 16 8 9 1 17 9 10 1 18 10 11 1 19 10 40 1 20 10 41 1 21 11 12 1 22 11 42 1 23 11 43 1 24 12 13 1 25 12 44 1 26 12 57 1 27 13 14 1 28 13 45 1 29 13 46 1 30 14 15 1 31 14 16 1 32 14 32 1 33 16 17 1 34 16 47 1 35 16 48 1 36 17 18 1 37 18 23 ar 38 18 19 ar 39 19 20 ar 40 19 49 1 41 20 21 ar 42 20 50 1 43 21 22 ar 44 21 51 1 45 22 30 1 46 22 23 ar 47 23 24 1 48 24 29 ar 49 24 25 ar 50 25 26 ar 51 25 52 1 52 26 27 ar 53 26 53 1 54 27 28 ar 55 27 54 1 56 28 29 ar 57 28 55 1 58 29 30 1 59 30 31 1 60 32 56 1 @MOLECULE ZINC01530571 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3818 0.0096 C.ar 1 <0> -0.2679 2 C2 1.1915 2.0609 0.0018 C.ar 1 <0> 0.1958 3 N1 2.3197 1.3705 -0.0127 N.ar 1 <0> -0.5666 4 C3 2.3029 0.0457 -0.0197 C.ar 1 <0> 0.5562 5 N2 1.1654 -0.6335 -0.0129 N.ar 1 <0> -0.5663 6 C4 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1960 7 N3 3.5022 -0.6451 -0.0348 N.pl3 1 <0> -0.6064 8 C5 4.7874 0.0707 -0.0371 C.3 1 <0> 0.1080 9 C6 5.6545 -0.4916 -1.1683 C.3 1 <0> -0.0202 10 N4 5.7718 -1.9473 -1.0165 N.4 1 <0> -0.3840 11 C7 4.4544 -2.5749 -1.1794 C.3 1 <0> -0.0262 12 C8 3.5278 -2.1159 -0.0430 C.3 1 <0> 0.1092 13 C9 6.6913 -2.4716 -2.0352 C.3 1 <0> -0.0085 14 C10 6.9121 -3.9674 -1.8016 C.3 1 <0> -0.1445 15 C11 7.8697 -4.5135 -2.8626 C.3 1 <0> -0.1292 16 C12 8.0905 -6.0093 -2.6289 C.3 1 <0> 0.0911 17 N5 9.0074 -6.5321 -3.6449 N.am 1 <0> -0.5675 18 C13 8.4943 -7.0005 -4.7921 C.2 1 <0> 0.5274 19 O1 7.2949 -6.9658 -4.9647 O.2 1 <0> -0.4991 20 C14 9.3797 -7.5686 -5.8706 C.3 1 <0> -0.1339 21 C15 10.7544 -6.9065 -5.7927 C.3 1 <0> -0.0666 22 C16 11.7066 -7.5412 -6.8156 C.3 1 <0> -0.1146 23 C17 12.1410 -6.4083 -7.7700 C.3 1 <0> -0.1265 24 C18 11.9376 -5.1147 -6.9422 C.3 1 <0> -0.1244 25 C19 10.6393 -5.4143 -6.1507 C.3 1 <0> -0.1220 26 C20 11.3191 -7.0612 -4.3813 C.3 1 <0> -0.1329 27 C21 10.3239 -6.5167 -3.3897 C.2 1 <0> 0.5271 28 O2 10.7205 -6.0600 -2.3391 O.2 1 <0> -0.4986 29 H1 -0.9525 1.9208 0.0259 H 1 <0> 0.1543 30 H2 1.2116 3.1407 0.0070 H 1 <0> 0.1759 31 H3 -0.9219 -0.5632 0.0082 H 1 <0> 0.1760 32 H4 4.6141 1.1341 -0.2023 H 1 <0> 0.1406 33 H5 5.2907 -0.0773 0.9184 H 1 <0> 0.0917 34 H6 5.1926 -0.2623 -2.1286 H 1 <0> 0.1320 35 H7 6.6459 -0.0406 -1.1249 H 1 <0> 0.1443 36 H8 4.0288 -2.2827 -2.1393 H 1 <0> 0.1328 37 H9 4.5614 -3.6591 -1.1441 H 1 <0> 0.1450 38 H10 3.9061 -2.4809 0.9119 H 1 <0> 0.0920 39 H11 2.5214 -2.4989 -0.2121 H 1 <0> 0.1403 40 H12 6.2623 -2.3179 -3.0254 H 1 <0> 0.1301 41 H13 7.6452 -1.9486 -1.9674 H 1 <0> 0.1337 42 H14 7.3410 -4.1211 -0.8114 H 1 <0> 0.0926 43 H15 5.9581 -4.4905 -1.8694 H 1 <0> 0.0914 44 H16 7.4407 -4.3598 -3.8528 H 1 <0> 0.0793 45 H17 8.8236 -3.9904 -2.7947 H 1 <0> 0.0796 46 H18 8.5194 -6.1630 -1.6388 H 1 <0> 0.0991 47 H19 7.1365 -6.5323 -2.6968 H 1 <0> 0.0987 48 H20 9.4847 -8.6439 -5.7267 H 1 <0> 0.1160 49 H21 8.9360 -7.3726 -6.8468 H 1 <0> 0.1186 50 H22 12.5771 -7.9571 -6.3083 H 1 <0> 0.0770 51 H23 11.1896 -8.3222 -7.3732 H 1 <0> 0.0769 52 H24 13.1891 -6.5234 -8.0465 H 1 <0> 0.0725 53 H25 11.5103 -6.3955 -8.6589 H 1 <0> 0.0700 54 H26 12.7754 -4.9549 -6.2634 H 1 <0> 0.0706 55 H27 11.8006 -4.2545 -7.5974 H 1 <0> 0.0710 56 H28 9.7628 -5.2377 -6.7741 H 1 <0> 0.0740 57 H29 10.5946 -4.8071 -5.2466 H 1 <0> 0.0611 58 H30 11.5032 -8.1158 -4.1763 H 1 <0> 0.1163 59 H31 12.2530 -6.5051 -4.2998 H 1 <0> 0.1183 60 H32 6.1334 -2.1605 -0.0990 H 1 <0> 0.4234 @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 4 5 ar 8 4 7 1 9 5 6 ar 10 6 31 1 11 7 12 1 12 7 8 1 13 8 9 1 14 8 32 1 15 8 33 1 16 9 10 1 17 9 34 1 18 9 35 1 19 10 11 1 20 10 13 1 21 10 60 1 22 11 12 1 23 11 36 1 24 11 37 1 25 12 38 1 26 12 39 1 27 13 14 1 28 13 40 1 29 13 41 1 30 14 15 1 31 14 42 1 32 14 43 1 33 15 16 1 34 15 44 1 35 15 45 1 36 16 17 1 37 16 46 1 38 16 47 1 39 17 27 am 40 17 18 am 41 18 19 2 42 18 20 1 43 20 21 1 44 20 48 1 45 20 49 1 46 21 25 1 47 21 22 1 48 21 26 1 49 22 23 1 50 22 50 1 51 22 51 1 52 23 24 1 53 23 52 1 54 23 53 1 55 24 25 1 56 24 54 1 57 24 55 1 58 25 56 1 59 25 57 1 60 26 27 1 61 26 58 1 62 26 59 1 63 27 28 2 @MOLECULE ZINC01530570 55 55 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 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1852 4 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.5024 5 C4 -2.0500 -0.1262 -1.2343 C.3 1 <0> -0.0455 6 C5 -3.4854 -0.6557 -1.2235 C.3 1 <0> 0.0865 7 H1 -3.4743 -1.7319 -1.0509 H 1 <0> 0.1347 8 C6 -4.1475 -0.3621 -2.5712 C.3 1 <0> 0.0296 9 O1 -5.4460 -0.9578 -2.6037 O.3 1 <0> -0.3018 10 C7 -6.1735 -0.7901 -3.7393 C.ar 1 <0> 0.1236 11 C8 -5.6460 -0.0719 -4.8027 C.ar 1 <0> -0.2111 12 C9 -6.3873 0.0968 -5.9561 C.ar 1 <0> -0.0582 13 C10 -7.6541 -0.4490 -6.0512 C.ar 1 <0> -0.1145 14 C11 -8.1822 -1.1649 -4.9927 C.ar 1 <0> -0.0531 15 C12 -7.4425 -1.3416 -3.8394 C.ar 1 <0> -0.1452 16 C13 -8.4607 -0.2631 -7.3105 C.3 1 <0> 0.1021 17 O2 -8.1896 -1.3374 -8.2129 O.3 1 <0> -0.3743 18 C14 -8.9080 -1.2565 -9.4455 C.3 1 <0> 0.0631 19 C15 -8.5419 -2.4511 -10.3285 C.3 1 <0> 0.0637 20 O3 -8.9907 -3.6575 -9.7079 O.3 1 <0> -0.3754 21 C16 -8.6970 -4.8396 -10.4551 C.3 1 <0> 0.0805 22 C17 -8.5037 -6.0150 -9.4948 C.3 1 <0> -0.1496 23 C18 -9.8565 -5.1432 -11.4060 C.3 1 <0> -0.1770 24 O4 -4.2221 -0.0137 -0.1809 O.3 1 <0> -0.5426 25 H2 1.0039 1.9031 0.0027 H 1 <0> 0.1078 26 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0796 27 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0835 28 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.1397 29 H6 0.2319 -0.1594 2.1383 H 1 <0> 0.0829 30 H7 0.7568 -1.6008 1.2356 H 1 <0> 0.0831 31 H8 1.7647 -0.1336 1.2338 H 1 <0> 0.1082 32 H9 -1.3629 -1.5185 0.0898 H 1 <0> 0.4305 33 H10 -2.0643 0.9605 -1.3179 H 1 <0> 0.1408 34 H11 -1.5132 -0.5489 -2.0836 H 1 <0> 0.1461 35 H12 -4.2389 0.7159 -2.7039 H 1 <0> 0.0767 36 H13 -3.5374 -0.7766 -3.3737 H 1 <0> 0.0814 37 H14 -4.6569 0.3553 -4.7286 H 1 <0> 0.1250 38 H15 -5.9771 0.6558 -6.7841 H 1 <0> 0.1287 39 H16 -9.1721 -1.5900 -5.0693 H 1 <0> 0.1362 40 H17 -7.8537 -1.9046 -3.0146 H 1 <0> 0.1354 41 H18 -9.5225 -0.2548 -7.0640 H 1 <0> 0.0612 42 H19 -8.1893 0.6827 -7.7795 H 1 <0> 0.0584 43 H20 -9.9790 -1.2688 -9.2433 H 1 <0> 0.0607 44 H21 -8.6458 -0.3313 -9.9588 H 1 <0> 0.0655 45 H22 -9.0204 -2.3435 -11.3020 H 1 <0> 0.0654 46 H23 -7.4603 -2.4895 -10.4576 H 1 <0> 0.0566 47 H24 -7.7845 -4.6877 -11.0316 H 1 <0> 0.0590 48 H25 -9.4162 -6.1670 -8.9183 H 1 <0> 0.0638 49 H26 -8.2797 -6.9167 -10.0648 H 1 <0> 0.0697 50 H27 -7.6777 -5.7988 -8.8174 H 1 <0> 0.0602 51 H28 -10.7690 -5.2952 -10.8294 H 1 <0> 0.0647 52 H29 -9.9942 -4.3058 -12.0900 H 1 <0> 0.0555 53 H30 -9.6325 -6.0449 -11.9759 H 1 <0> 0.0669 54 H31 -4.2734 0.9478 -0.2701 H 1 <0> 0.3900 55 H32 -1.8730 -0.1212 0.7986 H 1 <0> 0.4318 @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 55 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 1 18 6 8 1 19 6 24 1 20 8 9 1 21 8 35 1 22 8 36 1 23 9 10 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 37 1 28 12 13 ar 29 12 38 1 30 13 14 ar 31 13 16 1 32 14 15 ar 33 14 39 1 34 15 40 1 35 16 17 1 36 16 41 1 37 16 42 1 38 17 18 1 39 18 19 1 40 18 43 1 41 18 44 1 42 19 20 1 43 19 45 1 44 19 46 1 45 20 21 1 46 21 22 1 47 21 23 1 48 21 47 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 51 1 53 23 52 1 54 23 53 1 55 24 54 1 @MOLECULE ZINC01530569 55 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1867 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0239 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1852 4 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.5018 5 C4 -2.0500 -0.1262 -1.2343 C.3 1 <0> -0.0456 6 C5 -3.4854 -0.6557 -1.2235 C.3 1 <0> 0.0864 7 H1 -4.0222 -0.2330 -0.3742 H 1 <0> 0.1354 8 C6 -4.1873 -0.2533 -2.5220 C.3 1 <0> 0.0296 9 O1 -5.5600 -0.6460 -2.4630 O.3 1 <0> -0.3017 10 C7 -6.3307 -0.3601 -3.5452 C.ar 1 <0> 0.1236 11 C8 -5.7757 0.2800 -4.6438 C.ar 1 <0> -0.2111 12 C9 -6.5610 0.5691 -5.7429 C.ar 1 <0> -0.0582 13 C10 -7.8993 0.2215 -5.7485 C.ar 1 <0> -0.1146 14 C11 -8.4549 -0.4161 -4.6546 C.ar 1 <0> -0.0531 15 C12 -7.6723 -0.7130 -3.5556 C.ar 1 <0> -0.1452 16 C13 -8.7538 0.5385 -6.9486 C.3 1 <0> 0.1021 17 O2 -8.7113 -0.5561 -7.8662 O.3 1 <0> -0.3743 18 C14 -9.4929 -0.3565 -9.0457 C.3 1 <0> 0.0631 19 C15 -9.3736 -1.5846 -9.9505 C.3 1 <0> 0.0636 20 O3 -9.9554 -2.7151 -9.2982 O.3 1 <0> -0.3754 21 C16 -9.8962 -3.9212 -10.0624 C.3 1 <0> 0.0805 22 C17 -9.8167 -5.1210 -9.1163 C.3 1 <0> -0.1496 23 C18 -11.1513 -4.0377 -10.9296 C.3 1 <0> -0.1770 24 O4 -3.4667 -2.0804 -1.1139 O.3 1 <0> -0.5435 25 H2 1.0039 1.9031 0.0027 H 1 <0> 0.1079 26 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0803 27 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0836 28 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.1392 29 H6 0.2319 -0.1594 2.1383 H 1 <0> 0.0829 30 H7 0.7568 -1.6008 1.2356 H 1 <0> 0.0831 31 H8 1.7647 -0.1336 1.2338 H 1 <0> 0.1082 32 H9 -1.3629 -1.5185 0.0898 H 1 <0> 0.4333 33 H10 -2.0643 0.9605 -1.3179 H 1 <0> 0.1472 34 H11 -1.5132 -0.5489 -2.0836 H 1 <0> 0.1395 35 H12 -4.1237 0.8273 -2.6496 H 1 <0> 0.0814 36 H13 -3.7039 -0.7477 -3.3646 H 1 <0> 0.0767 37 H14 -4.7306 0.5524 -4.6396 H 1 <0> 0.1249 38 H15 -6.1295 1.0674 -6.5984 H 1 <0> 0.1287 39 H16 -9.5005 -0.6863 -4.6613 H 1 <0> 0.1362 40 H17 -8.1057 -1.2150 -2.7032 H 1 <0> 0.1354 41 H18 -9.7825 0.7046 -6.6285 H 1 <0> 0.0612 42 H19 -8.3757 1.4367 -7.4368 H 1 <0> 0.0583 43 H20 -10.5369 -0.2090 -8.7692 H 1 <0> 0.0607 44 H21 -9.1301 0.5231 -9.5774 H 1 <0> 0.0655 45 H22 -9.8966 -1.3972 -10.8882 H 1 <0> 0.0654 46 H23 -8.3217 -1.7845 -10.1548 H 1 <0> 0.0566 47 H24 -9.0134 -3.9033 -10.7015 H 1 <0> 0.0590 48 H25 -10.6995 -5.1388 -8.4772 H 1 <0> 0.0638 49 H26 -9.7715 -6.0409 -9.6992 H 1 <0> 0.0698 50 H27 -8.9226 -5.0380 -8.4986 H 1 <0> 0.0603 51 H28 -12.0341 -4.0555 -10.2904 H 1 <0> 0.0647 52 H29 -11.2079 -3.1829 -11.6035 H 1 <0> 0.0555 53 H30 -11.1061 -4.9576 -11.5124 H 1 <0> 0.0669 54 H31 -3.0042 -2.5245 -1.8377 H 1 <0> 0.3901 55 H32 -1.8730 -0.1212 0.7986 H 1 <0> 0.4287 @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 55 1 14 5 6 1 15 5 33 1 16 5 34 1 17 6 7 1 18 6 8 1 19 6 24 1 20 8 9 1 21 8 35 1 22 8 36 1 23 9 10 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 37 1 28 12 13 ar 29 12 38 1 30 13 14 ar 31 13 16 1 32 14 15 ar 33 14 39 1 34 15 40 1 35 16 17 1 36 16 41 1 37 16 42 1 38 17 18 1 39 18 19 1 40 18 43 1 41 18 44 1 42 19 20 1 43 19 45 1 44 19 46 1 45 20 21 1 46 21 22 1 47 21 23 1 48 21 47 1 49 22 48 1 50 22 49 1 51 22 50 1 52 23 51 1 53 23 52 1 54 23 53 1 55 24 54 1 @MOLECULE ZINC01530568 52 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1864 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0237 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1853 4 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.5024 5 C4 2.1002 -0.0703 -1.1590 C.3 1 <0> -0.0455 6 C5 2.8163 -0.5637 -2.4178 C.3 1 <0> 0.0865 7 H1 2.6781 -1.6404 -2.5160 H 1 <0> 0.1344 8 C6 4.3098 -0.2489 -2.3115 C.3 1 <0> 0.0299 9 O1 4.9962 -0.8116 -3.4314 O.3 1 <0> -0.3023 10 C7 6.3406 -0.6217 -3.4901 C.ar 1 <0> 0.1161 11 C8 6.9867 0.0867 -2.4875 C.ar 1 <0> -0.2056 12 C9 8.3534 0.2780 -2.5492 C.ar 1 <0> -0.0736 13 C10 9.0773 -0.2356 -3.6094 C.ar 1 <0> -0.1079 14 C11 8.4357 -0.9416 -4.6102 C.ar 1 <0> -0.0707 15 C12 7.0700 -1.1409 -4.5499 C.ar 1 <0> -0.1404 16 C13 10.5681 -0.0250 -3.6745 C.3 1 <0> -0.0788 17 C14 11.2777 -1.1788 -2.9631 C.3 1 <0> 0.0686 18 O2 12.6913 -0.9791 -3.0249 O.3 1 <0> -0.3856 19 C15 13.4519 -2.0066 -2.3862 C.3 1 <0> 0.0951 20 C16 14.9436 -1.6909 -2.5135 C.3 1 <0> -0.1578 21 C17 15.8066 -2.6679 -3.3144 C.3 1 <0> -0.1763 22 C18 15.9254 -2.6146 -1.7899 C.3 1 <0> -0.1729 23 O3 2.2715 0.0930 -3.5641 O.3 1 <0> -0.5426 24 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0796 25 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0835 26 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.1080 27 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.1397 28 H6 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0830 29 H7 -1.4185 -1.6235 0.0069 H 1 <0> 0.0830 30 H8 -1.9435 -0.1821 0.9097 H 1 <0> 0.1083 31 H9 0.6317 -1.4840 -1.2540 H 1 <0> 0.4304 32 H10 2.1628 1.0167 -1.1079 H 1 <0> 0.1409 33 H11 2.5740 -0.5034 -0.2781 H 1 <0> 0.1460 34 H12 4.4536 0.8316 -2.3027 H 1 <0> 0.0766 35 H13 4.7064 -0.6757 -1.3903 H 1 <0> 0.0809 36 H14 6.4216 0.4886 -1.6595 H 1 <0> 0.1244 37 H15 8.8569 0.8294 -1.7689 H 1 <0> 0.1292 38 H16 9.0033 -1.3414 -5.4374 H 1 <0> 0.1357 39 H17 6.5699 -1.6962 -5.3295 H 1 <0> 0.1344 40 H18 10.8851 0.0091 -4.7169 H 1 <0> 0.0847 41 H19 10.8239 0.9153 -3.1861 H 1 <0> 0.0830 42 H20 10.9608 -1.2128 -1.9208 H 1 <0> 0.0487 43 H21 11.0219 -2.1191 -3.4515 H 1 <0> 0.0502 44 H22 13.1801 -2.0578 -1.3319 H 1 <0> 0.0531 45 H23 13.2412 -2.9640 -2.8627 H 1 <0> 0.0510 46 H24 15.1969 -0.6322 -2.5700 H 1 <0> 0.1143 47 H25 15.3117 -3.5357 -3.7505 H 1 <0> 0.0952 48 H26 16.6279 -2.2521 -3.8981 H 1 <0> 0.0981 49 H27 16.8249 -2.1637 -1.3707 H 1 <0> 0.1003 50 H28 15.5087 -3.4472 -1.2232 H 1 <0> 0.0955 51 H29 2.3595 1.0558 -3.5447 H 1 <0> 0.3902 52 H30 0.2511 -0.0769 -2.0221 H 1 <0> 0.4318 @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 5 1 12 4 31 1 13 4 52 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 8 1 19 6 23 1 20 8 9 1 21 8 34 1 22 8 35 1 23 9 10 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 36 1 28 12 13 ar 29 12 37 1 30 13 14 ar 31 13 16 1 32 14 15 ar 33 14 38 1 34 15 39 1 35 16 17 1 36 16 40 1 37 16 41 1 38 17 18 1 39 17 42 1 40 17 43 1 41 18 19 1 42 19 20 1 43 19 44 1 44 19 45 1 45 20 22 1 46 20 21 1 47 20 46 1 48 21 22 1 49 21 47 1 50 21 48 1 51 22 49 1 52 22 50 1 53 23 51 1 @MOLECULE ZINC00057302 31 32 0 0 0 SMALL USER_CHARGES 4-amino-N-(4,5-dimethyloxazol-2-yl)-benzenesulfonamide @ATOM 1 C1 -0.3389 4.8985 5.5327 C.3 1 <0> -0.0724 2 C2 -0.4598 4.3538 4.1328 C.2 1 <0> 0.0093 3 C3 0.3767 4.6001 3.1141 C.2 1 <0> -0.0548 4 O1 -0.0848 3.9192 2.0423 O.3 1 <0> -0.2077 5 C4 -1.2001 3.2736 2.4170 C.2 1 <0> 0.4342 6 N1 -1.4273 3.5321 3.6815 N.2 1 <0> -0.4893 7 N2 -1.9757 2.4666 1.6068 N.pl3 1 <0> -0.9892 8 S1 -1.5555 2.2368 0.0216 S.o2 1 <0> 2.6864 9 O2 -1.3063 3.5252 -0.5234 O.2 1 <0> -0.9326 10 O3 -2.5194 1.3499 -0.5295 O.2 1 <0> -0.9347 11 C5 -0.0167 1.3786 0.0096 C.ar 1 <0> -0.7375 12 C6 1.1695 2.0894 0.0021 C.ar 1 <0> 0.0387 13 C7 2.3774 1.4200 -0.0131 C.ar 1 <0> -0.2180 14 C8 2.3998 0.0311 -0.0208 C.ar 1 <0> 0.2754 15 C9 1.2064 -0.6798 -0.0132 C.ar 1 <0> -0.2182 16 C10 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0330 17 N3 3.6196 -0.6492 -0.0357 N.pl3 1 <0> -0.8631 18 C11 1.6067 5.4697 3.1583 C.3 1 <0> -0.0653 19 H1 0.2566 4.2152 6.1382 H 1 <0> 0.0776 20 H2 0.1464 5.8741 5.5023 H 1 <0> 0.0778 21 H3 -1.3321 5.0002 5.9701 H 1 <0> 0.0783 22 H4 -2.7662 2.0348 1.9666 H 1 <0> 0.4527 23 H5 1.1513 3.1692 0.0078 H 1 <0> 0.1415 24 H6 3.3034 1.9757 -0.0194 H 1 <0> 0.1326 25 H7 1.2204 -1.7597 -0.0194 H 1 <0> 0.1335 26 H8 -0.9261 -0.5561 0.0083 H 1 <0> 0.1422 27 H9 3.6341 -1.6190 -0.0407 H 1 <0> 0.4047 28 H10 4.4523 -0.1517 -0.0410 H 1 <0> 0.4046 29 H11 2.4695 4.8648 3.4370 H 1 <0> 0.0842 30 H12 1.7747 5.9116 2.1762 H 1 <0> 0.0808 31 H13 1.4655 6.2617 3.8938 H 1 <0> 0.0953 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 18 1 9 4 5 1 10 5 6 2 11 5 7 1 12 7 8 1 13 7 22 1 14 8 9 2 15 8 10 2 16 8 11 1 17 11 16 ar 18 11 12 ar 19 12 13 ar 20 12 23 1 21 13 14 ar 22 13 24 1 23 14 15 ar 24 14 17 1 25 15 16 ar 26 15 25 1 27 16 26 1 28 17 27 1 29 17 28 1 30 18 29 1 31 18 30 1 32 18 31 1 @MOLECULE ZINC01530567 52 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1868 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0239 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1852 4 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.5018 5 C4 2.1002 -0.0703 -1.1590 C.3 1 <0> -0.0455 6 C5 2.8163 -0.5637 -2.4178 C.3 1 <0> 0.0863 7 H1 2.3425 -0.1306 -3.2988 H 1 <0> 0.1354 8 C6 4.2854 -0.1392 -2.3683 C.3 1 <0> 0.0300 9 O1 4.9264 -0.4976 -3.5942 O.3 1 <0> -0.3023 10 C7 6.2443 -0.1886 -3.7147 C.ar 1 <0> 0.1161 11 C8 6.9084 0.4412 -2.6721 C.ar 1 <0> -0.2057 12 C9 8.2483 0.7538 -2.7968 C.ar 1 <0> -0.0736 13 C10 8.9272 0.4399 -3.9596 C.ar 1 <0> -0.1079 14 C11 8.2675 -0.1874 -5.0003 C.ar 1 <0> -0.0707 15 C12 6.9293 -0.5077 -4.8782 C.ar 1 <0> -0.1404 16 C13 10.3887 0.7824 -4.0932 C.3 1 <0> -0.0788 17 C14 11.2350 -0.3869 -3.5860 C.3 1 <0> 0.0685 18 O2 12.6209 -0.0621 -3.7126 O.3 1 <0> -0.3856 19 C15 13.5029 -1.0932 -3.2643 C.3 1 <0> 0.0951 20 C16 14.9525 -0.6388 -3.4457 C.3 1 <0> -0.1578 21 C17 15.8245 -1.4315 -4.4215 C.3 1 <0> -0.1763 22 C18 16.0531 -1.5591 -2.9141 C.3 1 <0> -0.1729 23 O3 2.7343 -1.9888 -2.4849 O.3 1 <0> -0.5435 24 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0802 25 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0836 26 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.1080 27 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.1392 28 H6 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0830 29 H7 -1.4185 -1.6235 0.0069 H 1 <0> 0.0830 30 H8 -1.9435 -0.1821 0.9097 H 1 <0> 0.1083 31 H9 0.6317 -1.4840 -1.2540 H 1 <0> 0.4332 32 H10 2.1628 1.0167 -1.1079 H 1 <0> 0.1473 33 H11 2.5740 -0.5034 -0.2781 H 1 <0> 0.1394 34 H12 4.3473 0.9399 -2.2279 H 1 <0> 0.0813 35 H13 4.7813 -0.6427 -1.5384 H 1 <0> 0.0762 36 H14 6.3783 0.6872 -1.7639 H 1 <0> 0.1244 37 H15 8.7657 1.2440 -1.9855 H 1 <0> 0.1292 38 H16 8.8000 -0.4313 -5.9077 H 1 <0> 0.1357 39 H17 6.4155 -1.0016 -5.6896 H 1 <0> 0.1344 40 H18 10.6230 0.9731 -5.1405 H 1 <0> 0.0847 41 H19 10.6086 1.6726 -3.5038 H 1 <0> 0.0830 42 H20 11.0008 -0.5776 -2.5387 H 1 <0> 0.0487 43 H21 11.0152 -1.2771 -4.1754 H 1 <0> 0.0503 44 H22 13.3157 -1.2985 -2.2103 H 1 <0> 0.0531 45 H23 13.3300 -1.9980 -3.8470 H 1 <0> 0.0511 46 H24 15.1200 0.4362 -3.3798 H 1 <0> 0.1143 47 H25 15.3653 -2.2768 -4.9342 H 1 <0> 0.0952 48 H26 16.5657 -0.8780 -4.9979 H 1 <0> 0.0980 49 H27 16.9448 -1.0896 -2.4987 H 1 <0> 0.1003 50 H28 15.7444 -2.4883 -2.4351 H 1 <0> 0.0955 51 H29 3.1369 -2.4418 -1.7314 H 1 <0> 0.3898 52 H30 0.2511 -0.0769 -2.0221 H 1 <0> 0.4287 @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 5 1 12 4 31 1 13 4 52 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 8 1 19 6 23 1 20 8 9 1 21 8 34 1 22 8 35 1 23 9 10 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 36 1 28 12 13 ar 29 12 37 1 30 13 14 ar 31 13 16 1 32 14 15 ar 33 14 38 1 34 15 39 1 35 16 17 1 36 16 40 1 37 16 41 1 38 17 18 1 39 17 42 1 40 17 43 1 41 18 19 1 42 19 20 1 43 19 44 1 44 19 45 1 45 20 22 1 46 20 21 1 47 20 46 1 48 21 22 1 49 21 47 1 50 21 48 1 51 22 49 1 52 22 50 1 53 23 51 1 @MOLECULE ZINC01530555 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3606 0.0095 C.2 1 <0> 0.2310 2 N1 1.2014 1.8181 0.0004 N.2 1 <0> -0.4250 3 C2 2.0711 0.7788 -0.0135 C.2 1 <0> -0.1414 4 C3 3.4818 0.6749 -0.0276 C.2 1 <0> 0.5959 5 O1 4.1818 1.6731 -0.0285 O.2 1 <0> -0.5055 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> 0.4201 8 C4 3.2421 -1.6676 -0.0379 C.2 1 <0> 0.6575 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> 0.3085 11 N4 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4595 12 C6 -1.1673 -0.8865 0.0089 C.3 1 <0> 0.2975 13 O2 -2.3590 -0.0979 0.0243 O.3 1 <0> -0.3862 14 C7 -3.5641 -0.8659 0.0321 C.3 1 <0> 0.0718 15 C8 -4.7693 0.0765 0.0485 C.3 1 <0> 0.0772 16 O3 -4.8056 0.8246 -1.1685 O.3 1 <0> -0.5674 17 N5 3.8310 -2.9070 -0.0502 N.pl3 1 <0> -0.8180 18 H2 -0.9084 1.9694 0.0254 H 1 <0> 0.2247 19 H3 -1.1565 -1.5110 -0.8844 H 1 <0> 0.0808 20 H4 -1.1393 -1.5199 0.8955 H 1 <0> 0.0804 21 H5 -3.6029 -1.4900 -0.8607 H 1 <0> 0.0664 22 H6 -3.5858 -1.4989 0.9192 H 1 <0> 0.0735 23 H7 -5.6852 -0.5067 0.1440 H 1 <0> 0.0682 24 H8 -4.6843 0.7604 0.8930 H 1 <0> 0.0588 25 H9 -5.5457 1.4441 -1.2275 H 1 <0> 0.3840 26 H10 4.7979 -2.9845 -0.0598 H 1 <0> 0.4180 27 H11 3.2805 -3.7056 -0.0492 H 1 <0> 0.4292 @BOND 1 1 11 1 2 1 2 2 3 1 18 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 17 1 13 9 10 1 14 10 11 1 15 11 12 1 16 12 13 1 17 12 19 1 18 12 20 1 19 13 14 1 20 14 15 1 21 14 21 1 22 14 22 1 23 15 16 1 24 15 23 1 25 15 24 1 26 16 25 1 27 17 26 1 28 17 27 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 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 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 ZINC04574743 58 61 0 0 0 SMALL USER_CHARGES 4-dimethylamino-1,5,6,10,12,12a-hexahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide @ATOM 1 C1 3.0198 0.1725 -1.3998 C.3 1 <0> -0.1674 2 C2 2.5462 0.1104 0.0537 C.3 1 <0> 0.1878 3 C3 1.2222 0.8165 0.1772 C.ar 1 <0> -0.0612 4 C4 0.0468 0.0987 0.1090 C.ar 1 <0> -0.1341 5 C5 -1.1736 0.7494 0.1844 C.ar 1 <0> -0.0657 6 C6 -1.2277 2.1207 0.3401 C.ar 1 <0> -0.1543 7 C7 -0.0550 2.8576 0.4175 C.ar 1 <0> 0.1714 8 C8 1.1797 2.2013 0.3431 C.ar 1 <0> -0.1842 9 C9 2.4391 2.9631 0.4622 C.2 1 <0> 0.4280 10 O1 2.4372 4.1787 0.3879 O.2 1 <0> -0.4095 11 C10 3.6573 2.2512 0.6653 C.2 1 <0> -0.2185 12 C11 4.8140 2.9207 0.6088 C.2 1 <0> 0.1335 13 C12 6.1531 2.2993 0.8296 C.3 1 <0> 0.2012 14 C13 6.0067 0.9201 1.4832 C.3 1 <0> -0.1344 15 H1 5.6914 1.0407 2.5196 H 1 <0> 0.1348 16 C14 4.9515 0.1227 0.7192 C.3 1 <0> 0.1168 17 H2 4.9365 -0.9055 1.0807 H 1 <0> 0.0859 18 C15 3.5866 0.7752 0.9535 C.3 1 <0> -0.0025 19 H3 3.2911 0.6260 1.9920 H 1 <0> 0.1102 20 O2 5.2567 0.1365 -0.6768 O.3 1 <0> -0.5087 21 C16 7.3606 0.2125 1.4416 C.3 1 <0> -0.0012 22 H4 7.5751 -0.0998 0.4195 H 1 <0> 0.1806 23 C17 8.4385 1.1541 1.9154 C.2 1 <0> 0.4236 24 O3 9.5836 0.7586 1.9898 O.2 1 <0> -0.4221 25 C18 8.1316 2.5335 2.2865 C.2 1 <0> -0.3944 26 C19 7.0029 3.1438 1.7541 C.2 1 <0> 0.2451 27 O4 6.6835 4.4139 2.0438 O.3 1 <0> -0.4195 28 C20 9.0081 3.2679 3.2127 C.2 1 <0> 0.5911 29 O5 8.8114 4.4486 3.4290 O.2 1 <0> -0.5397 30 N1 10.0288 2.6322 3.8215 N.am 1 <0> -0.8278 31 C21 8.5663 -1.7423 2.2083 C.3 1 <0> -0.0600 32 C22 7.0615 -0.5822 3.7091 C.3 1 <0> -0.0612 33 O6 6.8204 2.1526 -0.4255 O.3 1 <0> -0.5045 34 O7 4.7674 4.2397 0.3347 O.3 1 <0> -0.4013 35 O8 -0.1041 4.2056 0.5639 O.3 1 <0> -0.4823 36 O9 2.3912 -1.2567 0.4395 O.3 1 <0> -0.5569 37 H5 3.4347 1.1593 -1.6050 H 1 <0> 0.0733 38 H6 3.7858 -0.5852 -1.5651 H 1 <0> 0.0983 39 H7 2.1763 -0.0124 -2.0650 H 1 <0> 0.0528 40 H8 0.0779 -0.9745 -0.0082 H 1 <0> 0.1323 41 H9 -2.0894 0.1800 0.1253 H 1 <0> 0.1377 42 H10 -2.1836 2.6201 0.3967 H 1 <0> 0.1404 43 H11 6.0722 -0.3299 -0.9058 H 1 <0> 0.3690 44 H12 7.3660 4.7954 2.6672 H 1 <0> 0.4388 45 H13 10.1857 1.6906 3.6490 H 1 <0> 0.4082 46 H14 10.6066 3.1162 4.4320 H 1 <0> 0.4173 47 H15 9.4102 -1.1174 2.5007 H 1 <0> 0.1425 48 H16 8.5117 -2.6100 2.8657 H 1 <0> 0.1319 49 H17 8.6996 -2.0743 1.1787 H 1 <0> 0.1280 50 H18 6.1009 -0.0708 3.7706 H 1 <0> 0.1273 51 H19 7.0388 -1.4745 4.3347 H 1 <0> 0.1419 52 H20 7.8509 0.0847 4.0559 H 1 <0> 0.1208 53 H21 6.9654 2.9862 -0.8937 H 1 <0> 0.4060 54 H22 5.6959 4.6108 0.3235 H 1 <0> 0.3909 55 H23 -0.1206 4.6916 -0.2719 H 1 <0> 0.4018 56 H24 1.7538 -1.7471 -0.0974 H 1 <0> 0.3898 57 N2 7.3013 -0.9842 2.3071 N.4 1 <0> -0.3850 58 H25 6.5281 -1.5834 1.9951 H 1 <0> 0.4372 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 18 1 6 2 3 1 7 2 36 1 8 3 8 ar 9 3 4 ar 10 4 5 ar 11 4 40 1 12 5 6 ar 13 5 41 1 14 6 7 ar 15 6 42 1 16 7 8 ar 17 7 35 1 18 8 9 1 19 9 10 2 20 9 11 1 21 11 18 1 22 11 12 2 23 12 13 1 24 12 34 1 25 13 26 1 26 13 14 1 27 13 33 1 28 14 15 1 29 14 16 1 30 14 21 1 31 16 17 1 32 16 18 1 33 16 20 1 34 18 19 1 35 20 43 1 36 21 22 1 37 21 23 1 38 21 57 1 39 23 24 2 40 23 25 1 41 25 26 2 42 25 28 1 43 26 27 1 44 27 44 1 45 28 29 2 46 28 30 am 47 30 45 1 48 30 46 1 49 31 47 1 50 31 48 1 51 31 49 1 52 31 57 1 53 32 50 1 54 32 51 1 55 32 52 1 56 32 57 1 57 33 53 1 58 34 54 1 59 35 55 1 60 36 56 1 61 57 58 1 @MOLECULE ZINC04574744 58 61 0 0 0 SMALL USER_CHARGES 4-dimethylamino-1,5,6,10,12,12a-hexahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide @ATOM 1 C1 -0.7230 -2.2702 -1.3745 C.3 1 <0> -0.1852 2 C2 0.7058 -1.7230 -1.3789 C.3 1 <0> 0.1872 3 C3 1.3981 -2.1473 -2.6469 C.ar 1 <0> -0.0728 4 C4 0.9812 -3.2777 -3.3175 C.ar 1 <0> -0.1337 5 C5 1.6379 -3.6902 -4.4650 C.ar 1 <0> -0.0717 6 C6 2.7155 -2.9756 -4.9508 C.ar 1 <0> -0.1492 7 C7 3.1431 -1.8314 -4.2933 C.ar 1 <0> 0.1665 8 C8 2.4772 -1.4099 -3.1360 C.ar 1 <0> -0.1721 9 C9 2.9066 -0.1865 -2.4295 C.2 1 <0> 0.4301 10 O1 3.9757 0.3362 -2.6889 O.2 1 <0> -0.4125 11 C10 2.0475 0.3722 -1.4387 C.2 1 <0> -0.2066 12 C11 2.4998 1.3843 -0.6892 C.2 1 <0> 0.1274 13 C12 1.6936 2.0734 0.3612 C.3 1 <0> 0.2024 14 C13 0.2077 1.7239 0.2167 C.3 1 <0> -0.1377 15 H1 -0.1961 2.2140 -0.6692 H 1 <0> 0.1345 16 C14 0.0700 0.2100 0.0682 C.3 1 <0> 0.1180 17 H2 -0.9832 -0.0681 0.1053 H 1 <0> 0.0731 18 C15 0.6640 -0.1993 -1.2821 C.3 1 <0> -0.0076 19 H3 0.0277 0.1780 -2.0826 H 1 <0> 0.1135 20 O2 0.7776 -0.4433 1.1239 O.3 1 <0> -0.4878 21 C16 -0.5353 2.2209 1.4561 C.3 1 <0> -0.0023 22 H4 -0.2875 1.5861 2.3068 H 1 <0> 0.1801 23 C17 -0.1274 3.6415 1.7541 C.2 1 <0> 0.4241 24 O3 -0.6440 4.2263 2.6838 O.2 1 <0> -0.4224 25 C18 0.8775 4.3280 0.9456 C.2 1 <0> -0.3963 26 C19 1.8125 3.5774 0.2439 C.2 1 <0> 0.2468 27 O4 2.7695 4.1549 -0.4974 O.3 1 <0> -0.4185 28 C20 0.8993 5.7977 0.8759 C.2 1 <0> 0.5913 29 O5 1.8049 6.3657 0.2954 O.2 1 <0> -0.5399 30 N1 -0.0842 6.5145 1.4551 N.am 1 <0> -0.8281 31 C21 -2.7339 2.5266 2.4231 C.3 1 <0> -0.0605 32 C22 -2.3587 3.0322 0.0851 C.3 1 <0> -0.0617 33 O6 2.1522 1.6684 1.6526 O.3 1 <0> -0.5073 34 O7 3.7624 1.8084 -0.8960 O.3 1 <0> -0.4022 35 O8 4.2000 -1.1257 -4.7684 O.3 1 <0> -0.4828 36 O9 1.4137 -2.2492 -0.2546 O.3 1 <0> -0.5158 37 H5 -1.2697 -1.8656 -2.2263 H 1 <0> 0.0721 38 H6 -0.6959 -3.3577 -1.4435 H 1 <0> 0.0764 39 H7 -1.2215 -1.9771 -0.4505 H 1 <0> 0.0681 40 H8 0.1391 -3.8433 -2.9467 H 1 <0> 0.1364 41 H9 1.3053 -4.5772 -4.9836 H 1 <0> 0.1370 42 H10 3.2253 -3.3077 -5.8431 H 1 <0> 0.1400 43 H11 0.5109 -0.1614 2.0096 H 1 <0> 0.3660 44 H12 2.6775 5.1493 -0.4446 H 1 <0> 0.4384 45 H13 -0.8063 6.0616 1.9179 H 1 <0> 0.4080 46 H14 -0.0698 7.4833 1.4091 H 1 <0> 0.4172 47 H15 -2.4676 3.5381 2.7299 H 1 <0> 0.1432 48 H16 -3.8028 2.4797 2.2148 H 1 <0> 0.1320 49 H17 -2.4886 1.8278 3.2228 H 1 <0> 0.1283 50 H18 -1.8406 2.7009 -0.8149 H 1 <0> 0.1272 51 H19 -3.4356 2.9746 -0.0736 H 1 <0> 0.1420 52 H20 -2.0788 4.0619 0.3073 H 1 <0> 0.1215 53 H21 3.0862 1.8583 1.8157 H 1 <0> 0.4076 54 H22 3.9668 2.5631 -0.2726 H 1 <0> 0.3889 55 H23 5.0537 -1.4090 -4.4134 H 1 <0> 0.4020 56 H24 1.4807 -3.2139 -0.2484 H 1 <0> 0.3765 57 N2 -1.9898 2.1415 1.2055 N.4 1 <0> -0.3849 58 H25 -2.2332 1.1753 0.9575 H 1 <0> 0.4357 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 18 1 6 2 3 1 7 2 36 1 8 3 8 ar 9 3 4 ar 10 4 5 ar 11 4 40 1 12 5 6 ar 13 5 41 1 14 6 7 ar 15 6 42 1 16 7 8 ar 17 7 35 1 18 8 9 1 19 9 10 2 20 9 11 1 21 11 18 1 22 11 12 2 23 12 13 1 24 12 34 1 25 13 26 1 26 13 14 1 27 13 33 1 28 14 15 1 29 14 16 1 30 14 21 1 31 16 17 1 32 16 18 1 33 16 20 1 34 18 19 1 35 20 43 1 36 21 22 1 37 21 23 1 38 21 57 1 39 23 24 2 40 23 25 1 41 25 26 2 42 25 28 1 43 26 27 1 44 27 44 1 45 28 29 2 46 28 30 am 47 30 45 1 48 30 46 1 49 31 47 1 50 31 48 1 51 31 49 1 52 31 57 1 53 32 50 1 54 32 51 1 55 32 52 1 56 32 57 1 57 33 53 1 58 34 54 1 59 35 55 1 60 36 56 1 61 57 58 1 @MOLECULE ZINC04574745 58 61 0 0 0 SMALL USER_CHARGES 4-dimethylamino-1,5,6,10,12,12a-hexahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide @ATOM 1 C1 1.3885 3.3889 2.7057 C.3 1 <0> -0.1673 2 C2 1.4230 3.7595 1.2217 C.3 1 <0> 0.1867 3 C3 0.0768 4.2929 0.8118 C.ar 1 <0> -0.0585 4 C4 -0.1561 5.6523 0.8084 C.ar 1 <0> -0.1330 5 C5 -1.3985 6.1467 0.4481 C.ar 1 <0> -0.0642 6 C6 -2.4179 5.2865 0.0893 C.ar 1 <0> -0.1543 7 C7 -2.1992 3.9167 0.0802 C.ar 1 <0> 0.1703 8 C8 -0.9414 3.4155 0.4370 C.ar 1 <0> -0.1849 9 C9 -0.6759 1.9637 0.3939 C.2 1 <0> 0.4255 10 O1 -1.5936 1.1695 0.2919 O.2 1 <0> -0.4053 11 C10 0.6715 1.5070 0.4738 C.2 1 <0> -0.2050 12 C11 0.9053 0.1957 0.5780 C.2 1 <0> 0.1222 13 C12 2.2712 -0.4219 0.5987 C.3 1 <0> 0.2040 14 C13 3.3370 0.5879 0.2381 C.3 1 <0> -0.1371 15 H1 3.2534 0.7875 -0.8302 H 1 <0> 0.1467 16 C14 3.0745 1.9126 0.9539 C.3 1 <0> 0.1153 17 H2 3.9056 2.5952 0.7763 H 1 <0> 0.1104 18 C15 1.7824 2.5215 0.4014 C.3 1 <0> -0.0033 19 H3 1.9364 2.8153 -0.6369 H 1 <0> 0.1169 20 O2 2.9327 1.6797 2.3566 O.3 1 <0> -0.5273 21 C16 4.7487 0.1029 0.5043 C.3 1 <0> 0.0002 22 H4 5.4417 0.9345 0.3766 H 1 <0> 0.1811 23 C17 4.8813 -0.4392 1.8991 C.2 1 <0> 0.3915 24 O3 5.9309 -0.3294 2.4986 O.2 1 <0> -0.3786 25 C18 3.7411 -1.0988 2.5307 C.2 1 <0> -0.3573 26 C19 2.5121 -1.0815 1.9216 C.2 1 <0> 0.2139 27 O4 1.4820 -1.6804 2.5373 O.3 1 <0> -0.4255 28 C20 3.9113 -1.7833 3.8222 C.2 1 <0> 0.5601 29 O5 3.9968 -1.1346 4.8476 O.2 1 <0> -0.4867 30 N1 3.9725 -3.1288 3.8688 N.am 1 <0> -0.8448 31 C21 5.1829 -0.4159 -1.8206 C.3 1 <0> -0.0475 32 C22 6.3233 -1.6436 -0.0728 C.3 1 <0> -0.0537 33 O6 2.3024 -1.4383 -0.4053 O.3 1 <0> -0.5476 34 O7 -0.1583 -0.6272 0.6712 O.3 1 <0> -0.3949 35 O8 -3.1977 3.0681 -0.2718 O.3 1 <0> -0.4774 36 O9 2.4130 4.7683 1.0108 O.3 1 <0> -0.5529 37 H5 2.4068 3.3365 3.0909 H 1 <0> 0.0967 38 H6 0.8302 4.1460 3.2564 H 1 <0> 0.0542 39 H7 0.9038 2.4201 2.8271 H 1 <0> 0.0721 40 H8 0.6336 6.3339 1.0881 H 1 <0> 0.1334 41 H9 -1.5716 7.2127 0.4473 H 1 <0> 0.1385 42 H10 -3.3854 5.6805 -0.1845 H 1 <0> 0.1408 43 H11 3.7478 1.3958 2.7925 H 1 <0> 0.3705 44 H12 1.7934 -2.0727 3.4028 H 1 <0> 0.4270 45 H13 3.9747 -3.6430 3.0463 H 1 <0> 0.4032 46 H14 4.0143 -3.5830 4.7249 H 1 <0> 0.4191 47 H15 5.9823 0.3240 -1.8613 H 1 <0> 0.1308 48 H16 5.4014 -1.2256 -2.5169 H 1 <0> 0.1339 49 H17 4.2384 0.0541 -2.0948 H 1 <0> 0.1255 50 H18 6.1633 -2.1862 0.8589 H 1 <0> 0.1160 51 H19 6.6084 -2.3447 -0.8572 H 1 <0> 0.1366 52 H20 7.1180 -0.9105 0.0656 H 1 <0> 0.1342 53 H21 1.6075 -2.1044 -0.3124 H 1 <0> 0.4119 54 H22 0.1575 -1.5733 0.7430 H 1 <0> 0.3826 55 H23 -3.2294 2.8689 -1.2175 H 1 <0> 0.3960 56 H24 2.2515 5.5862 1.5007 H 1 <0> 0.3897 57 N2 5.0627 -0.9747 -0.4575 N.4 1 <0> -0.3850 58 H25 4.3021 -1.6643 -0.4456 H 1 <0> 0.4346 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 18 1 6 2 3 1 7 2 36 1 8 3 8 ar 9 3 4 ar 10 4 5 ar 11 4 40 1 12 5 6 ar 13 5 41 1 14 6 7 ar 15 6 42 1 16 7 8 ar 17 7 35 1 18 8 9 1 19 9 10 2 20 9 11 1 21 11 18 1 22 11 12 2 23 12 13 1 24 12 34 1 25 13 26 1 26 13 14 1 27 13 33 1 28 14 15 1 29 14 16 1 30 14 21 1 31 16 17 1 32 16 18 1 33 16 20 1 34 18 19 1 35 20 43 1 36 21 22 1 37 21 23 1 38 21 57 1 39 23 24 2 40 23 25 1 41 25 26 2 42 25 28 1 43 26 27 1 44 27 44 1 45 28 29 2 46 28 30 am 47 30 45 1 48 30 46 1 49 31 47 1 50 31 48 1 51 31 49 1 52 31 57 1 53 32 50 1 54 32 51 1 55 32 52 1 56 32 57 1 57 33 53 1 58 34 54 1 59 35 55 1 60 36 56 1 61 57 58 1 @MOLECULE ZINC08101162 88 88 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8903 1.8810 0.2287 C.3 1 <0> -0.1543 2 C2 0.8175 0.3538 0.1718 C.3 1 <0> -0.1261 3 C3 1.4753 -0.2351 1.4213 C.3 1 <0> -0.1213 4 C4 1.4025 -1.7623 1.3643 C.3 1 <0> -0.1210 5 C5 2.0603 -2.3512 2.6139 C.3 1 <0> -0.1205 6 C6 1.9875 -3.8784 2.5569 C.3 1 <0> -0.1201 7 C7 2.6453 -4.4673 3.8065 C.3 1 <0> -0.1199 8 C8 2.5725 -5.9945 3.7495 C.3 1 <0> -0.1176 9 C9 3.2303 -6.5834 4.9991 C.3 1 <0> -0.1190 10 C10 3.1575 -8.1106 4.9421 C.3 1 <0> -0.1150 11 C11 3.8154 -8.6995 6.1917 C.3 1 <0> -0.1380 12 C12 3.7425 -10.2267 6.1347 C.3 1 <0> 0.0914 13 H1 2.7059 -10.5363 6.0024 H 1 <0> 0.0911 14 C13 4.2872 -10.8122 7.4391 C.3 1 <0> -0.1316 15 C14 4.0999 -12.3307 7.4339 C.3 1 <0> 0.0561 16 H2 4.3937 -12.7878 6.4889 H 1 <0> 0.1301 17 C15 4.7045 -13.0244 8.6613 C.3 1 <0> -0.1671 18 H3 5.4915 -12.4635 9.1655 H 1 <0> 0.1211 19 C16 3.3029 -12.7335 9.1466 C.2 1 <0> 0.4720 20 O1 2.8150 -12.5560 10.2376 O.2 1 <0> -0.4270 21 O2 2.8062 -12.7476 7.8914 O.3 1 <0> -0.3209 22 C17 5.0283 -14.5075 8.4706 C.3 1 <0> -0.0928 23 C18 5.7348 -15.0400 9.7189 C.3 1 <0> -0.1219 24 C19 6.0586 -16.5231 9.5282 C.3 1 <0> -0.1205 25 C20 6.7650 -17.0555 10.7765 C.3 1 <0> -0.1214 26 C21 7.0888 -18.5386 10.5858 C.3 1 <0> -0.1259 27 C22 7.7953 -19.0711 11.8342 C.3 1 <0> -0.1545 28 O3 4.5250 -10.7003 5.0367 O.3 1 <0> -0.3491 29 C23 3.9014 -10.8300 3.8552 C.2 1 <0> 0.4442 30 O4 2.7300 -10.5507 3.7565 O.2 1 <0> -0.4651 31 C24 4.6622 -11.3239 2.6518 C.3 1 <0> 0.1587 32 H4 5.6587 -10.8822 2.6456 H 1 <0> 0.1200 33 C25 4.7804 -12.8481 2.7135 C.3 1 <0> -0.1287 34 C26 5.6317 -13.3415 1.5418 C.3 1 <0> -0.0902 35 C27 7.0663 -12.8354 1.7051 C.3 1 <0> -0.1523 36 C28 5.6300 -14.8713 1.5189 C.3 1 <0> -0.1480 37 N1 3.9495 -10.9384 1.4314 N.am 1 <0> -0.7293 38 C29 2.6906 -11.3714 1.2209 C.2 1 <0> 0.4956 39 O5 2.1479 -12.0802 2.0418 O.2 1 <0> -0.5195 40 H5 1.9336 2.1936 0.2717 H 1 <0> 0.0533 41 H6 0.4217 2.3005 -0.6615 H 1 <0> 0.0535 42 H7 0.3675 2.2368 1.1165 H 1 <0> 0.0534 43 H8 -0.2258 0.0411 0.1288 H 1 <0> 0.0603 44 H9 1.3403 -0.0020 -0.7160 H 1 <0> 0.0602 45 H10 2.5186 0.0775 1.4643 H 1 <0> 0.0605 46 H11 0.9525 0.1207 2.3091 H 1 <0> 0.0606 47 H12 0.3592 -2.0750 1.3214 H 1 <0> 0.0606 48 H13 1.9253 -2.1181 0.4766 H 1 <0> 0.0603 49 H14 3.1036 -2.0386 2.6569 H 1 <0> 0.0602 50 H15 1.5375 -1.9954 3.5017 H 1 <0> 0.0605 51 H16 0.9442 -4.1911 2.5140 H 1 <0> 0.0605 52 H17 2.5103 -4.2342 1.6691 H 1 <0> 0.0598 53 H18 3.6886 -4.1547 3.8495 H 1 <0> 0.0600 54 H19 2.1225 -4.1115 4.6943 H 1 <0> 0.0606 55 H20 1.5292 -6.3072 3.7066 H 1 <0> 0.0609 56 H21 3.0953 -6.3503 2.8617 H 1 <0> 0.0582 57 H22 4.2737 -6.2708 5.0421 H 1 <0> 0.0598 58 H23 2.7076 -6.2276 5.8869 H 1 <0> 0.0614 59 H24 2.1142 -8.4233 4.8992 H 1 <0> 0.0696 60 H25 3.6803 -8.4664 4.0543 H 1 <0> 0.0556 61 H26 4.8587 -8.3869 6.2347 H 1 <0> 0.0749 62 H27 3.2926 -8.3437 7.0795 H 1 <0> 0.0808 63 H28 5.3478 -10.5772 7.5279 H 1 <0> 0.1060 64 H29 3.7479 -10.3826 8.2833 H 1 <0> 0.0938 65 H30 4.1045 -15.0635 8.3109 H 1 <0> 0.0751 66 H31 5.6796 -14.6288 7.6050 H 1 <0> 0.0866 67 H32 6.6586 -14.4840 9.8786 H 1 <0> 0.0685 68 H33 5.0835 -14.9187 10.5845 H 1 <0> 0.0663 69 H34 5.1348 -17.0791 9.3685 H 1 <0> 0.0628 70 H35 6.7099 -16.6444 8.6626 H 1 <0> 0.0639 71 H36 7.6889 -16.4995 10.9362 H 1 <0> 0.0619 72 H37 6.1138 -16.9342 11.6421 H 1 <0> 0.0618 73 H38 6.1650 -19.0946 10.4261 H 1 <0> 0.0606 74 H39 7.7401 -18.6599 9.7202 H 1 <0> 0.0607 75 H40 7.1440 -18.9498 12.6997 H 1 <0> 0.0536 76 H41 8.0260 -20.1277 11.6983 H 1 <0> 0.0537 77 H42 8.7191 -18.5151 11.9938 H 1 <0> 0.0535 78 H43 5.2517 -13.1383 3.6526 H 1 <0> 0.0788 79 H44 3.7869 -13.2923 2.6532 H 1 <0> 0.0940 80 H45 5.2172 -12.9637 0.6072 H 1 <0> 0.0725 81 H46 7.4807 -13.2133 2.6397 H 1 <0> 0.0579 82 H47 7.6727 -13.1869 0.8704 H 1 <0> 0.0572 83 H48 7.0675 -11.7456 1.7214 H 1 <0> 0.0535 84 H49 6.0374 -15.2492 2.4566 H 1 <0> 0.0558 85 H50 4.6088 -15.2318 1.3950 H 1 <0> 0.0553 86 H51 6.2427 -15.2229 0.6887 H 1 <0> 0.0569 87 H52 4.3835 -10.3715 0.7748 H 1 <0> 0.4090 88 H53 2.1652 -11.0872 0.3211 H 1 <0> 0.1329 @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 1 9 3 45 1 10 3 46 1 11 4 5 1 12 4 47 1 13 4 48 1 14 5 6 1 15 5 49 1 16 5 50 1 17 6 7 1 18 6 51 1 19 6 52 1 20 7 8 1 21 7 53 1 22 7 54 1 23 8 9 1 24 8 55 1 25 8 56 1 26 9 10 1 27 9 57 1 28 9 58 1 29 10 11 1 30 10 59 1 31 10 60 1 32 11 12 1 33 11 61 1 34 11 62 1 35 12 13 1 36 12 14 1 37 12 28 1 38 14 15 1 39 14 63 1 40 14 64 1 41 15 16 1 42 15 21 1 43 15 17 1 44 17 18 1 45 17 19 1 46 17 22 1 47 19 20 2 48 19 21 1 49 22 23 1 50 22 65 1 51 22 66 1 52 23 24 1 53 23 67 1 54 23 68 1 55 24 25 1 56 24 69 1 57 24 70 1 58 25 26 1 59 25 71 1 60 25 72 1 61 26 27 1 62 26 73 1 63 26 74 1 64 27 75 1 65 27 76 1 66 27 77 1 67 28 29 1 68 29 30 2 69 29 31 1 70 31 32 1 71 31 33 1 72 31 37 1 73 33 34 1 74 33 78 1 75 33 79 1 76 34 35 1 77 34 36 1 78 34 80 1 79 35 81 1 80 35 82 1 81 35 83 1 82 36 84 1 83 36 85 1 84 36 86 1 85 37 38 am 86 37 87 1 87 38 39 2 88 38 88 1 @MOLECULE ZINC04574746 58 61 0 0 0 SMALL USER_CHARGES 4-dimethylamino-1,5,6,10,12,12a-hexahydroxy-6-methyl-3,11-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide @ATOM 1 C1 3.1144 -0.9514 0.4850 C.3 1 <0> -0.1863 2 C2 2.1724 -0.3689 1.5406 C.3 1 <0> 0.1853 3 C3 2.7420 -0.6275 2.9094 C.ar 1 <0> -0.0703 4 C4 3.6182 -1.6736 3.1084 C.ar 1 <0> -0.1319 5 C5 4.1303 -1.9245 4.3705 C.ar 1 <0> -0.0709 6 C6 3.7697 -1.1328 5.4432 C.ar 1 <0> -0.1491 7 C7 2.8946 -0.0722 5.2601 C.ar 1 <0> 0.1651 8 C8 2.3825 0.1878 3.9832 C.ar 1 <0> -0.1726 9 C9 1.4831 1.3365 3.7571 C.2 1 <0> 0.4269 10 O1 0.9642 1.9104 4.6977 O.2 1 <0> -0.4076 11 C10 1.2322 1.7635 2.4212 C.2 1 <0> -0.1946 12 C11 0.3223 2.7198 2.2103 C.2 1 <0> 0.1171 13 C12 -0.0057 3.2945 0.8652 C.3 1 <0> 0.2057 14 C13 0.9837 2.8412 -0.1839 C.3 1 <0> -0.1375 15 H1 1.9163 3.3778 -0.0095 H 1 <0> 0.1439 16 C14 1.2765 1.3493 -0.0270 C.3 1 <0> 0.1163 17 H2 1.9018 1.0082 -0.8521 H 1 <0> 0.0981 18 C15 2.0114 1.1307 1.2992 C.3 1 <0> -0.0078 19 H3 2.9960 1.5955 1.2470 H 1 <0> 0.1195 20 O2 0.0490 0.6178 -0.0213 O.3 1 <0> -0.5045 21 C16 0.5551 3.1600 -1.6028 C.3 1 <0> -0.0006 22 H4 1.2286 2.6618 -2.3001 H 1 <0> 0.1795 23 C17 -0.8510 2.6986 -1.8613 C.2 1 <0> 0.3924 24 O3 -1.1749 2.3211 -2.9685 O.2 1 <0> -0.3810 25 C18 -1.8270 2.7066 -0.7744 C.2 1 <0> -0.3583 26 C19 -1.4256 2.9780 0.5088 C.2 1 <0> 0.2172 27 O4 -2.3438 2.9588 1.4863 O.3 1 <0> -0.4248 28 C20 -3.2432 2.4234 -1.0567 C.2 1 <0> 0.5602 29 O5 -3.6063 1.2803 -1.2591 O.2 1 <0> -0.4859 30 N1 -4.1380 3.4307 -1.0910 N.am 1 <0> -0.8455 31 C21 2.0251 5.0763 -1.7754 C.3 1 <0> -0.0479 32 C22 -0.0170 4.9962 -3.0738 C.3 1 <0> -0.0537 33 O6 0.1108 4.7154 0.9616 O.3 1 <0> -0.5497 34 O7 -0.3451 3.1993 3.2787 O.3 1 <0> -0.3960 35 O8 2.5377 0.7082 6.3110 O.3 1 <0> -0.4773 36 O9 0.8961 -1.0028 1.4341 O.3 1 <0> -0.5166 37 H5 4.0864 -0.4633 0.5565 H 1 <0> 0.0737 38 H6 3.2319 -2.0218 0.6539 H 1 <0> 0.0764 39 H7 2.6959 -0.7839 -0.5074 H 1 <0> 0.0705 40 H8 3.9059 -2.2999 2.2769 H 1 <0> 0.1377 41 H9 4.8170 -2.7451 4.5169 H 1 <0> 0.1376 42 H10 4.1690 -1.3397 6.4252 H 1 <0> 0.1402 43 H11 -0.4099 0.6128 -0.8724 H 1 <0> 0.3680 44 H12 -3.2381 2.7345 1.0992 H 1 <0> 0.4266 45 H13 -3.8386 4.3487 -0.9990 H 1 <0> 0.4028 46 H14 -5.0814 3.2376 -1.2077 H 1 <0> 0.4187 47 H15 2.6059 4.5447 -2.5291 H 1 <0> 0.1300 48 H16 2.0570 6.1464 -1.9800 H 1 <0> 0.1341 49 H17 2.4461 4.8823 -0.7888 H 1 <0> 0.1260 50 H18 -1.0887 4.8104 -3.0021 H 1 <0> 0.1163 51 H19 0.1563 6.0555 -3.2634 H 1 <0> 0.1364 52 H20 0.3998 4.4078 -3.8912 H 1 <0> 0.1338 53 H21 -0.4447 5.1100 1.6477 H 1 <0> 0.4116 54 H22 -0.9895 3.9035 2.9806 H 1 <0> 0.3804 55 H23 3.1174 1.4695 6.4503 H 1 <0> 0.3953 56 H24 0.9189 -1.9591 1.5756 H 1 <0> 0.3776 57 N2 0.6178 4.6246 -1.7918 N.4 1 <0> -0.3853 58 H25 0.1119 5.0819 -1.0242 H 1 <0> 0.4349 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 18 1 6 2 3 1 7 2 36 1 8 3 8 ar 9 3 4 ar 10 4 5 ar 11 4 40 1 12 5 6 ar 13 5 41 1 14 6 7 ar 15 6 42 1 16 7 8 ar 17 7 35 1 18 8 9 1 19 9 10 2 20 9 11 1 21 11 18 1 22 11 12 2 23 12 13 1 24 12 34 1 25 13 26 1 26 13 14 1 27 13 33 1 28 14 15 1 29 14 16 1 30 14 21 1 31 16 17 1 32 16 18 1 33 16 20 1 34 18 19 1 35 20 43 1 36 21 22 1 37 21 23 1 38 21 57 1 39 23 24 2 40 23 25 1 41 25 26 2 42 25 28 1 43 26 27 1 44 27 44 1 45 28 29 2 46 28 30 am 47 30 45 1 48 30 46 1 49 31 47 1 50 31 48 1 51 31 49 1 52 31 57 1 53 32 50 1 54 32 51 1 55 32 52 1 56 32 57 1 57 33 53 1 58 34 54 1 59 35 55 1 60 36 56 1 61 57 58 1 @MOLECULE ZINC01847743 49 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0272 1.5895 -0.6018 C.3 1 <0> -0.1868 2 C2 -0.0506 0.0678 -0.4632 C.3 1 <0> -0.0192 3 N1 -1.4518 -0.3370 -0.2880 N.4 1 <0> -0.3882 4 C3 -2.2062 -0.0320 -1.5110 C.3 1 <0> -0.0150 5 C4 -3.6911 -0.3190 -1.2792 C.3 1 <0> -0.1886 6 C5 -1.5149 -1.7801 -0.0207 C.3 1 <0> -0.0054 7 C6 -0.8362 -2.0812 1.3171 C.3 1 <0> 0.0262 8 O1 -1.5758 -1.4681 2.3750 O.3 1 <0> -0.3629 9 C7 -1.1097 -1.6377 3.6223 C.2 1 <0> 0.4857 10 O2 -0.1069 -2.2852 3.8096 O.2 1 <0> -0.4766 11 C8 -1.8370 -1.0205 4.7889 C.3 1 <0> -0.0068 12 C9 -1.8295 0.5131 4.6631 C.3 1 <0> -0.1081 13 C10 -1.0953 1.0538 5.9074 C.3 1 <0> -0.1287 14 C11 -0.2038 -0.1272 6.3654 C.3 1 <0> -0.1276 15 C12 -1.1070 -1.3582 6.1053 C.3 1 <0> -0.1126 16 C13 -3.2549 -1.5283 4.8400 C.ar 1 <0> -0.0803 17 C14 -3.6609 -2.5322 3.9807 C.ar 1 <0> -0.1186 18 C15 -4.9615 -2.9981 4.0275 C.ar 1 <0> -0.1138 19 C16 -5.8561 -2.4604 4.9339 C.ar 1 <0> -0.1122 20 C17 -5.4499 -1.4571 5.7938 C.ar 1 <0> -0.1096 21 C18 -4.1481 -0.9943 5.7499 C.ar 1 <0> -0.1043 22 H1 1.0720 1.8984 -0.6338 H 1 <0> 0.1071 23 H2 -0.4708 1.8965 -1.5214 H 1 <0> 0.0826 24 H3 -0.4641 2.0576 0.2512 H 1 <0> 0.0798 25 H4 0.3531 -0.3999 -1.3613 H 1 <0> 0.1329 26 H5 0.5301 -0.2484 0.4034 H 1 <0> 0.1274 27 H6 -2.0749 1.0195 -1.7662 H 1 <0> 0.1336 28 H7 -1.8395 -0.6528 -2.3284 H 1 <0> 0.1307 29 H8 -4.2629 -0.0022 -2.1514 H 1 <0> 0.1070 30 H9 -3.8340 -1.3878 -1.1197 H 1 <0> 0.0803 31 H10 -4.0342 0.2284 -0.4013 H 1 <0> 0.0812 32 H11 -2.5571 -2.0966 0.0212 H 1 <0> 0.1451 33 H12 -1.0030 -2.3199 -0.8174 H 1 <0> 0.1511 34 H13 -0.8041 -3.1594 1.4736 H 1 <0> 0.1149 35 H14 0.1792 -1.6851 1.3066 H 1 <0> 0.0933 36 H15 -1.2998 0.8109 3.7582 H 1 <0> 0.0658 37 H16 -2.8517 0.8908 4.6393 H 1 <0> 0.0877 38 H17 -0.4816 1.9152 5.6440 H 1 <0> 0.0749 39 H18 -1.8096 1.3173 6.6874 H 1 <0> 0.0770 40 H19 0.7046 -0.1808 5.7653 H 1 <0> 0.0698 41 H20 0.0366 -0.0414 7.4251 H 1 <0> 0.0809 42 H21 -1.8233 -1.4842 6.9172 H 1 <0> 0.0893 43 H22 -0.5020 -2.2570 5.9862 H 1 <0> 0.0896 44 H23 -2.9620 -2.9523 3.2726 H 1 <0> 0.1127 45 H24 -5.2789 -3.7819 3.3557 H 1 <0> 0.1247 46 H25 -6.8724 -2.8239 4.9699 H 1 <0> 0.1277 47 H26 -6.1489 -1.0368 6.5017 H 1 <0> 0.1299 48 H27 -3.8297 -0.2130 6.4242 H 1 <0> 0.1285 49 H28 -1.8527 0.1668 0.4889 H 1 <0> 0.4279 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 2 25 1 7 2 26 1 8 3 4 1 9 3 6 1 10 3 49 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 29 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 9 10 2 25 9 11 1 26 11 15 1 27 11 12 1 28 11 16 1 29 12 13 1 30 12 36 1 31 12 37 1 32 13 14 1 33 13 38 1 34 13 39 1 35 14 15 1 36 14 40 1 37 14 41 1 38 15 42 1 39 15 43 1 40 16 21 ar 41 16 17 ar 42 17 18 ar 43 17 44 1 44 18 19 ar 45 18 45 1 46 19 20 ar 47 19 46 1 48 20 21 ar 49 20 47 1 50 21 48 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 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 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 ZINC01529266 36 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1639 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0903 3 N1 0.6878 -0.4765 -1.2033 N.pl3 1 <0> -0.4935 4 C3 2.1353 -0.7012 -1.1821 C.3 1 <0> 0.0777 5 C4 2.4212 -2.1448 -0.7635 C.3 1 <0> -0.1720 6 C5 -0.0130 -0.7045 -2.3317 C.2 1 <0> 0.2405 7 S1 -1.7046 -0.4419 -2.3566 S.2 1 <0> -0.5437 8 S2 0.7639 -1.2398 -3.6975 S.3 1 <0> 0.1422 9 S3 -0.7358 -1.4179 -5.0837 S.3 1 <0> 0.1353 10 C6 -0.8805 0.1096 -5.7172 C.2 1 <0> 0.2417 11 S4 0.1306 1.3702 -5.1518 S.2 1 <0> -0.5433 12 N2 -1.7939 0.3575 -6.6768 N.pl3 1 <0> -0.4949 13 C7 -2.6591 -0.7212 -7.1607 C.3 1 <0> 0.0835 14 C8 -3.9346 -0.7692 -6.3170 C.3 1 <0> -0.1739 15 C9 -1.9216 1.7055 -7.2359 C.3 1 <0> 0.0895 16 C10 -0.9917 1.8473 -8.4426 C.3 1 <0> -0.1639 17 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0560 18 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0711 19 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0768 20 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0897 21 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.1138 22 H6 2.5453 -0.5232 -2.1762 H 1 <0> 0.0981 23 H7 2.5986 -0.0180 -0.4703 H 1 <0> 0.1037 24 H8 3.4982 -2.3119 -0.7477 H 1 <0> 0.0839 25 H9 2.0113 -2.3228 0.2307 H 1 <0> 0.0670 26 H10 1.9579 -2.8280 -1.4752 H 1 <0> 0.0654 27 H11 -2.9196 -0.5381 -8.2031 H 1 <0> 0.1026 28 H12 -2.1336 -1.6727 -7.0792 H 1 <0> 0.0914 29 H13 -4.5783 -1.5718 -6.6771 H 1 <0> 0.0813 30 H14 -3.6741 -0.9524 -5.2746 H 1 <0> 0.0753 31 H15 -4.4601 0.1822 -6.3985 H 1 <0> 0.0649 32 H16 -2.9520 1.8727 -7.5496 H 1 <0> 0.0902 33 H17 -1.6486 2.4404 -6.4786 H 1 <0> 0.1136 34 H18 0.0387 1.6802 -8.1289 H 1 <0> 0.0695 35 H19 -1.2647 1.1125 -9.2000 H 1 <0> 0.0561 36 H20 -1.0867 2.8503 -8.8587 H 1 <0> 0.0779 @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 6 1 10 4 5 1 11 4 22 1 12 4 23 1 13 5 24 1 14 5 25 1 15 5 26 1 16 6 7 2 17 6 8 1 18 8 9 1 19 9 10 1 20 10 11 2 21 10 12 1 22 12 13 1 23 12 15 1 24 13 14 1 25 13 27 1 26 13 28 1 27 14 29 1 28 14 30 1 29 14 31 1 30 15 16 1 31 15 32 1 32 15 33 1 33 16 34 1 34 16 35 1 35 16 36 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 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 ZINC03954487 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.1770 3.9958 0.6576 C.3 1 <0> -0.0582 2 N1 2.2597 3.2864 -0.2442 N.4 1 <0> -0.3814 3 C2 2.9885 2.8603 -1.4449 C.3 1 <0> -0.0067 4 C3 2.0203 2.1923 -2.4236 C.3 1 <0> -0.1476 5 C4 1.3840 0.9725 -1.7511 C.3 1 <0> -0.1374 6 C5 0.6897 1.4176 -0.4607 C.3 1 <0> -0.1466 7 C6 1.7072 2.1143 0.4453 C.3 1 <0> 0.0295 8 H1 2.5134 1.4213 0.6857 H 1 <0> 0.1429 9 C7 1.0180 2.5607 1.7363 C.3 1 <0> -0.1833 10 C8 0.5179 1.3320 2.4986 C.3 1 <0> 0.1169 11 N2 -0.2067 1.7623 3.6969 N.pl3 1 <0> -0.5632 12 C9 -1.5768 1.9796 3.5768 C.ar 1 <0> 0.1867 13 C10 -2.1020 2.2720 2.3221 C.ar 1 <0> -0.1653 14 C11 -3.4579 2.4874 2.1657 C.ar 1 <0> -0.0779 15 C12 -4.3042 2.4143 3.2558 C.ar 1 <0> -0.1288 16 C13 -3.7931 2.1263 4.5080 C.ar 1 <0> -0.0525 17 C14 -2.4323 1.9106 4.6727 C.ar 1 <0> -0.1540 18 S1 -1.7982 1.5547 6.2770 S.3 1 <0> 0.0388 19 C15 -0.0682 1.8492 6.1262 C.ar 1 <0> -0.1140 20 C16 0.5259 1.9175 4.8706 C.ar 1 <0> 0.1703 21 C17 1.8940 2.1512 4.7813 C.ar 1 <0> -0.0890 22 C18 2.6526 2.3044 5.9265 C.ar 1 <0> -0.4278 23 C19 2.0570 2.2271 7.1707 C.ar 1 <0> -0.0632 24 C20 0.7003 2.0081 7.2700 C.ar 1 <0> -0.0700 25 S2 4.3852 2.5986 5.7991 S.o 1 <0> 1.3271 26 O1 4.9052 2.1304 7.0359 O.2 1 <0> -0.8367 27 C21 4.5195 4.4064 5.7323 C.3 1 <0> -0.4993 28 H2 3.9118 3.2948 1.0536 H 1 <0> 0.1272 29 H3 3.6883 4.7860 0.1078 H 1 <0> 0.1273 30 H4 2.6117 4.4330 1.4806 H 1 <0> 0.1246 31 H5 3.4435 3.7291 -1.9207 H 1 <0> 0.1319 32 H6 3.7674 2.1514 -1.1642 H 1 <0> 0.1304 33 H7 1.2411 2.9005 -2.7053 H 1 <0> 0.0874 34 H8 2.5637 1.8750 -3.3137 H 1 <0> 0.1131 35 H9 0.6516 0.5261 -2.4237 H 1 <0> 0.0957 36 H10 2.1573 0.2414 -1.5154 H 1 <0> 0.0837 37 H11 -0.1172 2.1097 -0.7016 H 1 <0> 0.0898 38 H12 0.2820 0.5466 0.0523 H 1 <0> 0.1132 39 H13 1.7276 3.1089 2.3561 H 1 <0> 0.0994 40 H14 0.1738 3.2059 1.4931 H 1 <0> 0.0986 41 H15 -0.1488 0.7539 1.8587 H 1 <0> 0.0979 42 H16 1.3676 0.7145 2.7899 H 1 <0> 0.0980 43 H17 -1.4464 2.3312 1.4659 H 1 <0> 0.1255 44 H18 -3.8575 2.7139 1.1883 H 1 <0> 0.1328 45 H19 -5.3636 2.5824 3.1299 H 1 <0> 0.1368 46 H20 -4.4546 2.0692 5.3598 H 1 <0> 0.1379 47 H21 2.3662 2.2130 3.8119 H 1 <0> 0.1342 48 H22 2.6530 2.3455 8.0636 H 1 <0> 0.1388 49 H23 0.2363 1.9486 8.2434 H 1 <0> 0.1403 50 H24 4.0956 4.8360 6.6399 H 1 <0> 0.0864 51 H25 5.5689 4.6900 5.6518 H 1 <0> 0.1108 52 H26 3.9748 4.7794 4.8650 H 1 <0> 0.1060 53 H27 1.5076 3.9039 -0.5111 H 1 <0> 0.4229 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 7 1 6 2 3 1 7 2 53 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 9 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 20 1 29 11 12 1 30 12 17 ar 31 12 13 ar 32 13 14 ar 33 13 43 1 34 14 15 ar 35 14 44 1 36 15 16 ar 37 15 45 1 38 16 17 ar 39 16 46 1 40 17 18 1 41 18 19 1 42 19 24 ar 43 19 20 ar 44 20 21 ar 45 21 22 ar 46 21 47 1 47 22 23 ar 48 22 25 1 49 23 24 ar 50 23 48 1 51 24 49 1 52 25 26 2 53 25 27 1 54 27 50 1 55 27 51 1 56 27 52 1 @MOLECULE ZINC19364222 54 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 6.5838 1.7354 -2.0449 C.ar 1 <0> -0.1081 2 C2 6.6402 1.5890 -0.6715 C.ar 1 <0> -0.1155 3 C3 5.7105 0.7987 -0.0219 C.ar 1 <0> -0.1091 4 C4 4.7241 0.1552 -0.7456 C.ar 1 <0> -0.0958 5 C5 4.6671 0.3024 -2.1190 C.ar 1 <0> -0.0942 6 C6 5.5977 1.0915 -2.7687 C.ar 1 <0> -0.1211 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.1789 8 H1 4.0605 -0.9234 0.9720 H 1 <0> 0.0693 9 C8 2.3932 0.0203 0.0319 C.ar 1 <0> -0.0902 10 C9 1.5996 0.1215 -1.0955 C.ar 1 <0> -0.0819 11 C10 0.3907 0.7885 -1.0324 C.ar 1 <0> -0.1123 12 C11 -0.0252 1.3549 0.1595 C.ar 1 <0> -0.0268 13 C12 0.7695 1.2532 1.2874 C.ar 1 <0> -0.1069 14 C13 1.9756 0.5811 1.2245 C.ar 1 <0> -0.0964 15 Cl1 -1.5432 2.1933 0.2394 Cl 1 <0> -0.0573 16 N1 3.5378 -1.9653 -0.7758 N.3 1 <0> -0.5297 17 C14 2.5169 -2.8115 -0.1418 C.3 1 <0> 0.0234 18 C15 2.3244 -4.0823 -0.9724 C.3 1 <0> -0.0004 19 N2 3.5990 -4.8067 -1.0618 N.4 1 <0> -0.3860 20 C16 4.6016 -3.9580 -1.7191 C.3 1 <0> -0.0054 21 C17 4.8130 -2.6862 -0.8947 C.3 1 <0> 0.0267 22 C18 3.4096 -6.0357 -1.8439 C.3 1 <0> 0.0002 23 C19 4.7036 -6.8519 -1.8326 C.3 1 <0> 0.0274 24 O1 4.9787 -7.2902 -0.5006 O.3 1 <0> -0.3923 25 C20 6.1728 -8.0657 -0.3788 C.3 1 <0> 0.0648 26 C21 6.3663 -8.4782 1.0818 C.3 1 <0> 0.0744 27 O2 5.3061 -9.3524 1.4743 O.3 1 <0> -0.5697 28 H2 7.3074 2.3565 -2.5519 H 1 <0> 0.1258 29 H3 7.4108 2.0918 -0.1060 H 1 <0> 0.1265 30 H4 5.7550 0.6838 1.0511 H 1 <0> 0.1210 31 H5 3.8967 -0.2007 -2.6845 H 1 <0> 0.1271 32 H6 5.5534 1.2062 -3.8417 H 1 <0> 0.1251 33 H7 1.9245 -0.3203 -2.0259 H 1 <0> 0.1370 34 H8 -0.2290 0.8679 -1.9133 H 1 <0> 0.1364 35 H9 0.4455 1.6953 2.2180 H 1 <0> 0.1378 36 H10 2.5937 0.4975 2.1061 H 1 <0> 0.1311 37 H11 2.8403 -3.0799 0.8639 H 1 <0> 0.0627 38 H12 1.5747 -2.2661 -0.0878 H 1 <0> 0.1268 39 H13 1.5779 -4.7179 -0.4962 H 1 <0> 0.1366 40 H14 1.9879 -3.8142 -1.9739 H 1 <0> 0.1384 41 H15 5.5432 -4.5015 -1.7965 H 1 <0> 0.1330 42 H16 4.2534 -3.6906 -2.7167 H 1 <0> 0.1387 43 H17 5.5460 -2.0494 -1.3900 H 1 <0> 0.1269 44 H18 5.1743 -2.9525 0.0986 H 1 <0> 0.0618 45 H19 2.6044 -6.6250 -1.4053 H 1 <0> 0.1404 46 H20 3.1524 -5.7767 -2.8710 H 1 <0> 0.1442 47 H21 4.5924 -7.7184 -2.4845 H 1 <0> 0.0982 48 H22 5.5270 -6.2327 -2.1887 H 1 <0> 0.0736 49 H23 6.0920 -8.9573 -1.0005 H 1 <0> 0.0700 50 H24 7.0266 -7.4716 -0.7047 H 1 <0> 0.0726 51 H25 7.3208 -8.9931 1.1906 H 1 <0> 0.0712 52 H26 6.3581 -7.5905 1.7142 H 1 <0> 0.0545 53 H27 5.3645 -9.6546 2.3910 H 1 <0> 0.3888 54 H28 3.9163 -5.0446 -0.1339 H 1 <0> 0.4276 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 30 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 31 1 12 6 32 1 13 7 8 1 14 7 9 1 15 7 16 1 16 9 14 ar 17 9 10 ar 18 10 11 ar 19 10 33 1 20 11 12 ar 21 11 34 1 22 12 13 ar 23 12 15 1 24 13 14 ar 25 13 35 1 26 14 36 1 27 16 21 1 28 16 17 1 29 17 18 1 30 17 37 1 31 17 38 1 32 18 19 1 33 18 39 1 34 18 40 1 35 19 20 1 36 19 22 1 37 19 54 1 38 20 21 1 39 20 41 1 40 20 42 1 41 21 43 1 42 21 44 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 25 26 1 51 25 49 1 52 25 50 1 53 26 27 1 54 26 51 1 55 26 52 1 56 27 53 1 @MOLECULE ZINC13540519 56 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2967 1.7501 0.1712 C.3 1 <0> -0.1466 2 C2 0.1675 0.2258 0.1445 C.3 1 <0> -0.0260 3 C3 -1.3077 -0.0869 0.2058 C.3 1 <0> -0.1054 4 C4 -1.5904 -1.4224 0.8930 C.3 1 <0> -0.1685 5 C5 -0.9397 -1.3793 2.2627 C.2 1 <0> 0.3887 6 O1 -1.5567 -1.6364 3.2752 O.2 1 <0> -0.4582 7 C6 0.4818 -1.0073 2.2914 C.2 1 <0> -0.2444 8 C7 0.9832 -0.2947 1.2864 C.2 1 <0> -0.0201 9 C8 2.4740 -0.0014 1.2728 C.3 1 <0> -0.0967 10 C9 3.0281 -0.4675 -0.0783 C.3 1 <0> -0.1120 11 C10 2.2552 0.1993 -1.2162 C.3 1 <0> -0.0825 12 H1 2.3175 1.2829 -1.1160 H 1 <0> 0.1007 13 C11 0.7819 -0.2403 -1.1760 C.3 1 <0> -0.0568 14 H2 0.7296 -1.3276 -1.2325 H 1 <0> 0.0819 15 C12 -0.0092 0.3460 -2.3416 C.3 1 <0> 0.1071 16 H3 -1.0204 -0.0606 -2.3254 H 1 <0> 0.0622 17 C13 0.6429 0.0145 -3.6933 C.3 1 <0> -0.1266 18 C14 2.0600 0.5538 -3.6529 C.3 1 <0> -0.0377 19 C15 2.8321 -0.2237 -2.5548 C.3 1 <0> -0.0779 20 H4 2.7038 -1.2963 -2.7003 H 1 <0> 0.0812 21 C16 4.2819 0.1957 -2.8200 C.3 1 <0> -0.1112 22 C17 4.3727 0.1711 -4.3702 C.3 1 <0> -0.1459 23 C18 2.9089 0.3273 -4.8997 C.3 1 <0> 0.1019 24 C19 2.8367 1.5293 -5.8058 C.2 1 <0> 0.3346 25 O2 3.6584 2.4090 -5.7086 O.2 1 <0> -0.4142 26 C20 1.7392 1.6336 -6.8332 C.3 1 <0> 0.0286 27 O3 1.8843 2.8536 -7.5630 O.3 1 <0> -0.5558 28 O4 2.4692 -0.8428 -5.5921 O.3 1 <0> -0.5367 29 C21 2.0381 2.0433 -3.3040 C.3 1 <0> -0.1670 30 O5 -0.0754 1.7657 -2.1930 O.3 1 <0> -0.5450 31 H5 1.2651 2.0399 -0.2367 H 1 <0> 0.0674 32 H6 -0.4977 2.1927 -0.4296 H 1 <0> 0.0925 33 H7 0.2149 2.1038 1.1990 H 1 <0> 0.0396 34 H8 -1.8145 0.7069 0.7544 H 1 <0> 0.0718 35 H9 -1.7039 -0.1210 -0.8091 H 1 <0> 0.0844 36 H10 -2.6661 -1.5636 0.9987 H 1 <0> 0.0910 37 H11 -1.1654 -2.2373 0.3070 H 1 <0> 0.0972 38 H12 1.1129 -1.3192 3.1104 H 1 <0> 0.1349 39 H13 2.6410 1.0692 1.3912 H 1 <0> 0.0833 40 H14 2.9647 -0.5443 2.0806 H 1 <0> 0.0774 41 H15 4.0819 -0.1980 -0.1498 H 1 <0> 0.0726 42 H16 2.9265 -1.5499 -0.1572 H 1 <0> 0.0655 43 H17 0.6608 -1.0652 -3.8418 H 1 <0> 0.0841 44 H18 0.0871 0.4918 -4.5004 H 1 <0> 0.0666 45 H19 4.4690 1.1995 -2.4386 H 1 <0> 0.0735 46 H20 4.9769 -0.5204 -2.3815 H 1 <0> 0.0724 47 H21 5.0055 0.9864 -4.7209 H 1 <0> 0.0869 48 H22 4.7734 -0.7852 -4.7063 H 1 <0> 0.0770 49 H23 1.8030 0.7896 -7.5200 H 1 <0> 0.0813 50 H24 0.7709 1.6225 -6.3329 H 1 <0> 0.0806 51 H25 1.2102 2.9876 -8.2432 H 1 <0> 0.3860 52 H26 2.9727 -1.0376 -6.3944 H 1 <0> 0.3796 53 H27 1.7348 2.1686 -2.2646 H 1 <0> 0.1146 54 H28 3.0336 2.4642 -3.4452 H 1 <0> 0.0526 55 H29 1.3304 2.5583 -3.9536 H 1 <0> 0.0487 56 H30 -0.5640 2.2126 -2.8977 H 1 <0> 0.3667 @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 ZINC07997571 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0230 1.4658 0.1789 C.2 1 <0> -0.1316 2 C2 1.2793 1.8640 0.1197 C.2 1 <0> -0.0632 3 C3 2.0677 0.7212 -0.0373 C.2 1 <0> 0.0490 4 O1 1.2953 -0.3679 -0.0768 O.3 1 <0> -0.1211 5 C4 -0.0025 -0.0049 0.0487 C.2 1 <0> 0.0311 6 C5 -1.0961 -0.8471 0.0540 C.2 1 <0> 0.1546 7 N1 -0.9262 -2.1658 -0.1018 N.2 1 <0> -0.1771 8 N2 0.2630 -2.6657 -0.1160 N.am 1 <0> -0.4762 9 C6 0.9371 -3.2756 -1.2792 C.3 1 <0> 0.0743 10 C7 2.4108 -3.3301 -0.8114 C.3 1 <0> 0.0382 11 O2 2.2705 -3.3312 0.6227 O.3 1 <0> -0.3071 12 C8 1.1141 -2.7195 0.9258 C.2 1 <0> 0.6375 13 O3 0.8614 -2.2665 2.0233 O.2 1 <0> -0.4975 14 N3 3.5518 0.7178 -0.1453 N.pl3 1 <0> 0.0185 15 O4 4.2183 1.8526 -0.0945 O.2 1 <0> -0.1395 16 O5 4.1988 -0.4199 -0.2915 O.3 1 <0> -0.1550 17 H1 -0.8914 2.0962 0.3008 H 1 <0> 0.1979 18 H2 1.6375 2.8810 0.1825 H 1 <0> 0.1938 19 H3 -2.0889 -0.4422 0.1838 H 1 <0> 0.2230 20 H4 0.5529 -4.2778 -1.4690 H 1 <0> 0.1096 21 H5 0.8333 -2.6453 -2.1624 H 1 <0> 0.1038 22 H6 2.8950 -4.2438 -1.1559 H 1 <0> 0.1342 23 H7 2.9589 -2.4501 -1.1481 H 1 <0> 0.1028 @BOND 1 1 5 2 2 1 2 1 3 1 17 1 4 2 3 2 5 2 18 1 6 3 4 1 7 3 14 1 8 4 5 1 9 5 6 1 10 6 7 2 11 6 19 1 12 7 8 1 13 8 12 am 14 8 9 1 15 9 10 1 16 9 20 1 17 9 21 1 18 10 11 1 19 10 22 1 20 10 23 1 21 11 12 1 22 12 13 2 23 14 15 2 24 14 16 1 @MOLECULE ZINC38141396 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1429 2 C2 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.0758 3 C3 -2.1775 1.0700 -1.2255 C.2 1 <0> 0.1503 4 C4 -3.0964 1.6274 -0.1781 C.2 1 <0> 0.4101 5 O1 -3.9359 0.9497 0.3837 O.2 1 <0> -0.4119 6 C5 -2.9049 3.0524 0.1173 C.2 1 <0> -0.2840 7 C6 -1.8202 3.7548 -0.3416 C.2 1 <0> 0.1997 8 C7 -0.7989 3.1082 -1.2146 C.2 1 <0> 0.4116 9 O2 -0.0371 3.7665 -1.8824 O.2 1 <0> -0.4012 10 N1 -1.8126 5.0336 0.1182 N.pl3 1 <0> -0.6179 11 C8 -1.0233 6.2561 0.3708 C.3 1 <0> 0.1477 12 C9 -1.4053 6.6515 1.8190 C.3 1 <0> -0.0534 13 H1 -1.1520 7.6558 2.1588 H 1 <0> 0.1687 14 C10 -2.7992 6.0199 2.0482 C.3 1 <0> -0.0438 15 H2 -3.5962 6.5443 2.5752 H 1 <0> 0.1694 16 C11 -3.1376 5.3506 0.7078 C.3 1 <0> 0.3048 17 C12 -3.7960 3.9780 0.8974 C.3 1 <0> -0.0533 18 H3 -4.8055 3.9763 0.4863 H 1 <0> 0.1160 19 C13 -3.8143 3.5888 2.3770 C.3 1 <0> 0.1071 20 O3 -4.4416 2.3135 2.5263 O.3 1 <0> -0.3429 21 C14 -4.5389 1.8229 3.7763 C.2 1 <0> 0.6498 22 O4 -4.1032 2.4600 4.7147 O.2 1 <0> -0.5741 23 N2 -5.1197 0.6250 3.9867 N.am 1 <0> -0.8243 24 O5 -3.9051 6.2121 -0.1353 O.3 1 <0> -0.3511 25 C15 -4.1953 5.6596 -1.4208 C.3 1 <0> 0.0239 26 N3 -1.5806 5.5674 2.7957 N.3 1 <0> -0.5377 27 N4 -2.5788 0.1896 -2.0784 N.2 1 <0> -0.5964 28 H4 0.0021 -0.0041 0.0020 H 1 <0> 0.0861 29 H5 1.0099 1.4631 0.0003 H 1 <0> 0.0812 30 H6 -0.5229 1.4373 0.9048 H 1 <0> 0.0677 31 H7 0.0436 6.0440 0.3009 H 1 <0> 0.0986 32 H8 -1.3043 7.0442 -0.3278 H 1 <0> 0.1082 33 H9 -2.7920 3.5370 2.7517 H 1 <0> 0.0711 34 H10 -4.3711 4.3360 2.9424 H 1 <0> 0.0810 35 H11 -5.4675 0.1164 3.2375 H 1 <0> 0.4103 36 H12 -5.1898 0.2715 4.8872 H 1 <0> 0.4254 37 H13 -4.7641 4.7376 -1.3000 H 1 <0> 0.0514 38 H14 -4.7803 6.3742 -1.9998 H 1 <0> 0.0999 39 H15 -3.2629 5.4455 -1.9432 H 1 <0> 0.0456 40 H16 -1.2231 4.6952 2.4358 H 1 <0> 0.3310 41 H17 -3.4950 -0.1280 -2.0530 H 1 <0> 0.3565 42 H18 -0.2400 1.2505 -2.1305 H 1 <0> 0.1377 @BOND 1 1 28 1 2 1 29 1 3 1 30 1 4 1 2 1 5 2 3 1 6 2 8 1 7 2 42 1 8 3 27 2 9 3 4 1 10 4 5 2 11 4 6 1 12 6 17 1 13 6 7 2 14 7 8 1 15 7 10 1 16 8 9 2 17 10 16 1 18 10 11 1 19 11 12 1 20 11 31 1 21 11 32 1 22 12 13 1 23 12 26 1 24 12 14 1 25 14 15 1 26 14 16 1 27 14 26 1 28 16 17 1 29 16 24 1 30 17 18 1 31 17 19 1 32 19 20 1 33 19 33 1 34 19 34 1 35 20 21 1 36 21 22 2 37 21 23 am 38 23 35 1 39 23 36 1 40 24 25 1 41 25 37 1 42 25 38 1 43 25 39 1 44 26 40 1 45 27 41 1 @MOLECULE ZINC21982937 64 64 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2576 -0.1487 -2.2460 C.ar 1 <0> -0.1244 2 C2 3.3955 0.6335 -2.1817 C.ar 1 <0> -0.1276 3 C3 4.5961 0.0756 -1.7838 C.ar 1 <0> -0.0955 4 C4 4.6587 -1.2643 -1.4499 C.ar 1 <0> -0.0733 5 C5 3.5205 -2.0463 -1.5134 C.ar 1 <0> -0.0947 6 C6 2.3202 -1.4888 -1.9126 C.ar 1 <0> -0.1261 7 C7 5.9677 -1.8727 -1.0171 C.3 1 <0> 0.0939 8 O1 6.1001 -1.7588 0.4012 O.3 1 <0> -0.3407 9 C8 7.3140 -2.3082 0.9176 C.3 1 <0> 0.0899 10 C9 7.3480 -2.1315 2.4370 C.3 1 <0> 0.0006 11 H1 8.3026 -2.4889 2.8231 H 1 <0> 0.0772 12 C10 7.1831 -0.6726 2.7768 C.2 1 <0> 0.5162 13 O2 6.1546 -0.2814 3.3018 O.co2 1 <0> -0.6597 14 O3 8.0783 0.1165 2.5268 O.co2 1 <0> -0.7169 15 N1 6.2547 -2.9023 3.0442 N.3 1 <0> -0.4617 16 C11 6.2828 -2.7917 4.5087 C.3 1 <0> 0.0438 17 C12 5.0519 -3.4849 5.0962 C.3 1 <0> 0.0546 18 N2 5.0178 -3.2736 6.5495 N.3 1 <0> -0.4998 19 C13 3.9914 -4.1144 7.1799 C.3 1 <0> 0.0504 20 C14 4.4892 -5.5594 7.2516 C.3 1 <0> -0.0167 21 N3 3.4230 -6.4188 7.7831 N.4 1 <0> -0.3297 22 C15 2.3056 -6.4588 6.8303 C.3 1 <0> -0.0858 23 C16 2.7681 -7.0844 5.5396 C.2 1 <0> 0.5023 24 O4 3.9438 -7.3691 5.3871 O.co2 1 <0> -0.6695 25 O5 1.9666 -7.3058 4.6479 O.co2 1 <0> -0.6664 26 C17 3.9439 -7.7776 7.9842 C.3 1 <0> -0.0921 27 C18 2.9141 -8.6087 8.7051 C.2 1 <0> 0.4967 28 O6 1.8294 -8.1274 8.9850 O.co2 1 <0> -0.6876 29 O7 3.1656 -9.7625 9.0085 O.co2 1 <0> -0.6752 30 C19 4.8068 -1.8557 6.8705 C.3 1 <0> -0.0095 31 C20 5.1741 -1.6065 8.3106 C.2 1 <0> 0.5013 32 O8 5.4984 -2.5382 9.0270 O.co2 1 <0> -0.6878 33 O9 5.1471 -0.4732 8.7593 O.co2 1 <0> -0.7139 34 C21 6.3038 -4.3083 2.6214 C.3 1 <0> 0.0458 35 C22 7.5886 -4.9327 3.1015 C.2 1 <0> 0.4368 36 O10 8.3999 -4.2637 3.6966 O.2 1 <0> -0.5063 37 O11 7.8316 -6.2320 2.8682 O.3 1 <0> -0.5134 38 H2 1.3187 0.2881 -2.5526 H 1 <0> 0.1153 39 H3 3.3467 1.6803 -2.4425 H 1 <0> 0.1173 40 H4 5.4853 0.6866 -1.7342 H 1 <0> 0.1218 41 H5 3.5695 -3.0933 -1.2528 H 1 <0> 0.1240 42 H6 1.4311 -2.0999 -1.9626 H 1 <0> 0.1194 43 H7 5.9908 -2.9249 -1.3008 H 1 <0> 0.0475 44 H8 6.7905 -1.3475 -1.5022 H 1 <0> 0.0470 45 H9 7.3650 -3.3695 0.6740 H 1 <0> 0.0303 46 H10 8.1647 -1.7920 0.4727 H 1 <0> 0.0480 47 H11 7.1854 -3.2677 4.8918 H 1 <0> 0.0519 48 H12 6.2779 -1.7396 4.7938 H 1 <0> 0.1100 49 H13 4.1507 -3.0674 4.6471 H 1 <0> 0.0364 50 H14 5.1014 -4.5532 4.8855 H 1 <0> 0.0631 51 H15 3.7905 -3.7490 8.1870 H 1 <0> 0.0938 52 H16 3.0760 -4.0743 6.5895 H 1 <0> 0.0302 53 H17 4.7654 -5.8984 6.2531 H 1 <0> 0.1538 54 H18 5.3588 -5.6120 7.9066 H 1 <0> 0.1119 55 H19 1.4916 -7.0503 7.2495 H 1 <0> 0.1410 56 H20 1.9559 -5.4446 6.6376 H 1 <0> 0.1071 57 H21 4.1631 -8.2295 7.0169 H 1 <0> 0.1627 58 H22 4.8559 -7.7326 8.5794 H 1 <0> 0.1029 59 H23 5.4322 -1.2399 6.2242 H 1 <0> 0.0892 60 H24 3.7590 -1.5996 6.7132 H 1 <0> 0.0265 61 H25 5.4570 -4.8458 3.0481 H 1 <0> 0.1186 62 H26 6.2578 -4.3624 1.5337 H 1 <0> 0.1059 63 H27 8.6801 -6.5416 3.2135 H 1 <0> 0.3890 64 H28 3.1004 -6.0484 8.6644 H 1 <0> 0.4001 @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 8 1 14 7 43 1 15 7 44 1 16 8 9 1 17 9 10 1 18 9 45 1 19 9 46 1 20 10 11 1 21 10 12 1 22 10 15 1 23 12 13 2 24 12 14 1 25 15 16 1 26 15 34 1 27 16 17 1 28 16 47 1 29 16 48 1 30 17 18 1 31 17 49 1 32 17 50 1 33 18 19 1 34 18 30 1 35 19 20 1 36 19 51 1 37 19 52 1 38 20 21 1 39 20 53 1 40 20 54 1 41 21 22 1 42 21 26 1 43 21 64 1 44 22 23 1 45 22 55 1 46 22 56 1 47 23 24 2 48 23 25 1 49 26 27 1 50 26 57 1 51 26 58 1 52 27 28 2 53 27 29 1 54 30 31 1 55 30 59 1 56 30 60 1 57 31 32 2 58 31 33 1 59 34 35 1 60 34 61 1 61 34 62 1 62 35 36 2 63 35 37 1 64 37 63 1 @MOLECULE ZINC33965961 64 64 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.4837 1.2318 1.1632 C.ar 1 <0> -0.1234 2 C2 2.2847 2.0637 1.9229 C.ar 1 <0> -0.1252 3 C3 3.6516 1.8615 1.9608 C.ar 1 <0> -0.0967 4 C4 4.2176 0.8271 1.2393 C.ar 1 <0> -0.0753 5 C5 3.4165 -0.0054 0.4803 C.ar 1 <0> -0.0940 6 C6 2.0497 0.1976 0.4413 C.ar 1 <0> -0.1262 7 C7 5.7079 0.6073 1.2798 C.3 1 <0> 0.0930 8 O1 6.0292 -0.2823 2.3509 O.3 1 <0> -0.3542 9 C8 7.4255 -0.5588 2.4778 C.3 1 <0> 0.0899 10 C9 7.6514 -1.5162 3.6497 C.3 1 <0> 0.0143 11 H1 8.6962 -1.8260 3.6696 H 1 <0> 0.0947 12 C10 6.7711 -2.7282 3.4850 C.2 1 <0> 0.4836 13 O2 7.1967 -3.7178 2.9139 O.co2 1 <0> -0.7034 14 O3 5.6332 -2.7193 3.9229 O.co2 1 <0> -0.6774 15 N1 7.3182 -0.8364 4.9086 N.3 1 <0> -0.5040 16 C11 7.8527 -1.5726 6.0619 C.3 1 <0> 0.0593 17 C12 7.8707 -0.6571 7.2876 C.3 1 <0> 0.0670 18 N2 8.5156 -1.3529 8.4092 N.3 1 <0> -0.4986 19 C13 8.7652 -0.4323 9.5264 C.3 1 <0> 0.0548 20 C14 9.8438 0.5759 9.1252 C.3 1 <0> -0.0226 21 N3 10.1750 1.4235 10.2784 N.4 1 <0> -0.3285 22 C15 10.7460 0.5941 11.3479 C.3 1 <0> -0.0801 23 C16 11.9647 -0.1251 10.8295 C.2 1 <0> 0.5105 24 O4 12.3634 0.0892 9.6974 O.co2 1 <0> -0.6728 25 O5 12.5520 -0.9211 11.5422 O.co2 1 <0> -0.6589 26 C17 11.1534 2.4415 9.8729 C.3 1 <0> -0.0893 27 C18 11.3791 3.4029 11.0113 C.2 1 <0> 0.4971 28 O6 10.6955 3.3270 12.0179 O.co2 1 <0> -0.6908 29 O7 12.2452 4.2567 10.9255 O.co2 1 <0> -0.6737 30 C19 7.7143 -2.5045 8.8449 C.3 1 <0> -0.0090 31 C20 8.5541 -3.3983 9.7207 C.2 1 <0> 0.4905 32 O8 9.7416 -3.1651 9.8689 O.co2 1 <0> -0.6546 33 O9 8.0461 -4.3546 10.2809 O.co2 1 <0> -0.7223 34 C21 5.8675 -0.6425 5.0342 C.3 1 <0> 0.0682 35 C22 5.5944 0.5530 5.9102 C.2 1 <0> 0.4581 36 O10 6.5056 1.2630 6.2645 O.2 1 <0> -0.5097 37 O11 4.3390 0.8289 6.2969 O.3 1 <0> -0.5181 38 H2 0.4152 1.3870 1.1372 H 1 <0> 0.1157 39 H3 1.8425 2.8719 2.4866 H 1 <0> 0.1183 40 H4 4.2775 2.5119 2.5538 H 1 <0> 0.1210 41 H5 3.8587 -0.8134 -0.0837 H 1 <0> 0.1224 42 H6 1.4239 -0.4525 -0.1520 H 1 <0> 0.1181 43 H7 6.0369 0.1730 0.3357 H 1 <0> 0.0505 44 H8 6.2117 1.5611 1.4360 H 1 <0> 0.0510 45 H9 7.7901 -1.0173 1.5586 H 1 <0> 0.0478 46 H10 7.9650 0.3708 2.6590 H 1 <0> 0.0504 47 H11 7.2222 -2.4384 6.2643 H 1 <0> 0.0400 48 H12 8.8671 -1.9054 5.8421 H 1 <0> 0.0801 49 H13 8.4274 0.2507 7.0549 H 1 <0> 0.0830 50 H14 6.8484 -0.3962 7.5613 H 1 <0> 0.0139 51 H15 7.8454 0.0983 9.7724 H 1 <0> 0.0161 52 H16 9.1017 -0.9981 10.3952 H 1 <0> 0.1020 53 H17 10.7363 0.0423 8.7983 H 1 <0> 0.1767 54 H18 9.4741 1.1987 8.3107 H 1 <0> 0.0965 55 H19 11.0284 1.2284 12.1881 H 1 <0> 0.1319 56 H20 10.0058 -0.1356 11.6762 H 1 <0> 0.1103 57 H21 12.0951 1.9575 9.6140 H 1 <0> 0.1637 58 H22 10.7745 2.9854 9.0077 H 1 <0> 0.1000 59 H23 6.8494 -2.1533 9.4076 H 1 <0> 0.0197 60 H24 7.3773 -3.0638 7.9721 H 1 <0> 0.0748 61 H25 5.4364 -0.4756 4.0471 H 1 <0> 0.1472 62 H26 5.4196 -1.5302 5.4810 H 1 <0> 0.0987 63 H27 4.2634 1.6141 6.8563 H 1 <0> 0.3858 64 H28 9.3382 1.8763 10.6143 H 1 <0> 0.3923 @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 8 1 14 7 43 1 15 7 44 1 16 8 9 1 17 9 10 1 18 9 45 1 19 9 46 1 20 10 11 1 21 10 12 1 22 10 15 1 23 12 13 2 24 12 14 1 25 15 16 1 26 15 34 1 27 16 17 1 28 16 47 1 29 16 48 1 30 17 18 1 31 17 49 1 32 17 50 1 33 18 19 1 34 18 30 1 35 19 20 1 36 19 51 1 37 19 52 1 38 20 21 1 39 20 53 1 40 20 54 1 41 21 22 1 42 21 26 1 43 21 64 1 44 22 23 1 45 22 55 1 46 22 56 1 47 23 24 2 48 23 25 1 49 26 27 1 50 26 57 1 51 26 58 1 52 27 28 2 53 27 29 1 54 30 31 1 55 30 59 1 56 30 60 1 57 31 32 2 58 31 33 1 59 34 35 1 60 34 61 1 61 34 62 1 62 35 36 2 63 35 37 1 64 37 63 1 @MOLECULE ZINC03813061 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1509 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1226 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1279 4 C4 0.7390 -2.0273 -1.2652 C.3 1 <0> 0.1214 5 N1 1.4247 -2.4998 -2.4705 N.pl3 1 <0> -0.7438 6 C5 1.5691 -3.8728 -2.7008 C.ar 1 <0> 0.1864 7 C6 1.0598 -4.7834 -1.7939 C.ar 1 <0> -0.0933 8 C7 1.2065 -6.1548 -2.0281 C.ar 1 <0> -0.0990 9 C8 1.8676 -6.5978 -3.1784 C.ar 1 <0> -0.0201 10 C9 2.3730 -5.6850 -4.0777 C.ar 1 <0> -0.6528 11 C10 2.2226 -4.3235 -3.8495 C.ar 1 <0> 0.0717 12 O1 2.7170 -3.4286 -4.7425 O.3 1 <0> -0.2604 13 C11 3.9940 -2.9966 -4.5723 C.ar 1 <0> 0.1358 14 C12 4.7538 -3.4737 -3.5137 C.ar 1 <0> -0.1671 15 C13 6.0518 -3.0329 -3.3429 C.ar 1 <0> -0.0836 16 C14 6.5940 -2.1171 -4.2256 C.ar 1 <0> -0.1557 17 C15 5.8390 -1.6401 -5.2813 C.ar 1 <0> -0.0906 18 C16 4.5425 -2.0819 -5.4600 C.ar 1 <0> -0.1436 19 S1 3.2056 -6.2466 -5.5254 S.o2 1 <0> 2.6997 20 O2 4.4236 -5.5185 -5.6016 O.2 1 <0> -0.9557 21 O3 3.1679 -7.6666 -5.4906 O.2 1 <0> -0.9649 22 N2 2.2935 -5.7806 -6.8266 N.pl3 1 <0> -1.2460 23 C17 0.6667 -7.1296 -1.0656 C.2 1 <0> 0.5199 24 O4 0.0891 -6.7406 -0.0598 O.co2 1 <0> -0.6799 25 O5 0.7958 -8.3286 -1.2718 O.co2 1 <0> -0.6736 26 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0530 27 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0530 28 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0546 29 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0659 30 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0661 31 H6 0.1910 -0.1364 -2.1398 H 1 <0> 0.0670 32 H7 1.7408 -0.1202 -1.2645 H 1 <0> 0.0667 33 H8 1.2661 -2.3884 -0.3821 H 1 <0> 0.0621 34 H9 -0.2836 -2.4046 -1.2575 H 1 <0> 0.0632 35 H10 1.7786 -1.8611 -3.1090 H 1 <0> 0.3999 36 H11 0.5504 -4.4370 -0.9068 H 1 <0> 0.1435 37 H12 1.9821 -7.6560 -3.3614 H 1 <0> 0.1552 38 H13 4.3307 -4.1888 -2.8237 H 1 <0> 0.1243 39 H14 6.6435 -3.4037 -2.5190 H 1 <0> 0.1207 40 H15 7.6089 -1.7735 -4.0901 H 1 <0> 0.1184 41 H16 6.2649 -0.9248 -5.9693 H 1 <0> 0.1240 42 H17 3.9547 -1.7124 -6.2873 H 1 <0> 0.1259 43 H18 1.4676 -5.2907 -6.6895 H 1 <0> 0.4172 44 H19 2.5852 -5.9975 -7.7260 H 1 <0> 0.4158 @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 6 11 ar 17 6 7 ar 18 7 8 ar 19 7 36 1 20 8 9 ar 21 8 23 1 22 9 10 ar 23 9 37 1 24 10 11 ar 25 10 19 1 26 11 12 1 27 12 13 1 28 13 18 ar 29 13 14 ar 30 14 15 ar 31 14 38 1 32 15 16 ar 33 15 39 1 34 16 17 ar 35 16 40 1 36 17 18 ar 37 17 41 1 38 18 42 1 39 19 20 2 40 19 21 2 41 19 22 1 42 22 43 1 43 22 44 1 44 23 24 2 45 23 25 1 @MOLECULE ZINC00597260 47 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1178 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.2427 3 C3 -1.1584 -0.6819 0.0039 C.2 1 <0> -0.2521 4 C4 -1.1953 -2.1833 0.0049 C.3 1 <0> 0.0776 5 H1 -1.9523 -2.5238 -0.7016 H 1 <0> 0.1184 6 C5 0.1388 -2.7510 -0.3887 C.2 1 <0> -0.1748 7 C6 1.2602 -1.9885 -0.3765 C.2 1 <0> 0.3093 8 N1 1.2005 -0.6611 -0.0130 N.pl3 1 <0> -0.6170 9 C7 2.5162 -2.5665 -0.7492 C.1 1 <0> 0.2247 10 N2 3.5127 -3.0249 -1.0449 N.1 1 <0> -0.3248 11 C8 0.2272 -4.1093 -0.7797 C.2 1 <0> 0.5123 12 O1 1.3016 -4.5812 -1.1007 O.2 1 <0> -0.5015 13 O2 -0.8804 -4.8802 -0.7961 O.3 1 <0> -0.3397 14 C9 -0.7178 -6.2409 -1.2009 C.3 1 <0> 0.0340 15 C10 -1.5519 -2.6694 1.3860 C.ar 1 <0> -0.0746 16 C11 -0.7465 -2.3458 2.4621 C.ar 1 <0> -0.0583 17 C12 -1.0736 -2.7916 3.7288 C.ar 1 <0> -0.1170 18 C13 -2.2064 -3.5610 3.9199 C.ar 1 <0> -0.0546 19 C14 -3.0120 -3.8838 2.8442 C.ar 1 <0> -0.0481 20 C15 -2.6871 -3.4342 1.5777 C.ar 1 <0> -0.0228 21 N3 -4.2244 -4.7078 3.0486 N.pl3 1 <0> 0.0339 22 O3 -4.5101 -5.0986 4.1565 O.2 1 <0> -0.1623 23 O4 -4.9291 -4.9902 2.1077 O.3 1 <0> -0.1521 24 C16 -2.3759 0.0369 0.0054 C.2 1 <0> 0.5213 25 O5 -2.3640 1.2537 0.0050 O.2 1 <0> -0.5139 26 O6 -3.5511 -0.6265 0.0073 O.3 1 <0> -0.3417 27 C17 -4.7420 0.1635 0.0087 C.3 1 <0> 0.0833 28 C18 -5.1690 0.4450 -1.4332 C.3 1 <0> -0.1715 29 C19 -5.8565 -0.5954 0.7318 C.3 1 <0> -0.1510 30 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0684 31 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.1108 32 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.1077 33 H5 2.0124 -0.1924 0.2363 H 1 <0> 0.4329 34 H6 -0.0233 -6.7404 -0.5254 H 1 <0> 0.0619 35 H7 -1.6826 -6.7471 -1.1695 H 1 <0> 0.1078 36 H8 -0.3234 -6.2732 -2.2165 H 1 <0> 0.0643 37 H9 0.1383 -1.7448 2.3129 H 1 <0> 0.1317 38 H10 -0.4441 -2.5394 4.5694 H 1 <0> 0.1472 39 H11 -2.4615 -3.9100 4.9095 H 1 <0> 0.1530 40 H12 -3.3186 -3.6833 0.7378 H 1 <0> 0.1577 41 H13 -4.5520 1.1061 0.5220 H 1 <0> 0.0835 42 H14 -6.0773 1.0475 -1.4321 H 1 <0> 0.0739 43 H15 -4.3750 0.9856 -1.9484 H 1 <0> 0.0608 44 H16 -5.3589 -0.4977 -1.9465 H 1 <0> 0.0671 45 H17 -5.5523 -0.7959 1.7591 H 1 <0> 0.0598 46 H18 -6.7648 0.0071 0.7329 H 1 <0> 0.0788 47 H19 -6.0464 -1.5380 0.2185 H 1 <0> 0.0707 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 24 1 9 4 5 1 10 4 6 1 11 4 15 1 12 6 7 2 13 6 11 1 14 7 8 1 15 7 9 1 16 8 33 1 17 9 10 3 18 11 12 2 19 11 13 1 20 13 14 1 21 14 34 1 22 14 35 1 23 14 36 1 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 39 1 32 19 20 ar 33 19 21 1 34 20 40 1 35 21 22 2 36 21 23 1 37 24 25 2 38 24 26 1 39 26 27 1 40 27 28 1 41 27 29 1 42 27 41 1 43 28 42 1 44 28 43 1 45 28 44 1 46 29 45 1 47 29 46 1 48 29 47 1 @MOLECULE ZINC22064534 47 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1180 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.2430 3 C3 -1.1584 -0.6819 0.0039 C.2 1 <0> -0.2522 4 C4 -1.1954 -2.1832 -0.0141 C.3 1 <0> 0.0774 5 H1 -1.9454 -2.5318 0.6959 H 1 <0> 0.1185 6 C5 0.1425 -2.7553 0.3597 C.2 1 <0> -0.1734 7 C6 1.2638 -1.9927 0.3452 C.2 1 <0> 0.3087 8 N1 1.2005 -0.6611 -0.0130 N.pl3 1 <0> -0.6182 9 C7 2.5233 -2.5746 0.6996 C.1 1 <0> 0.2248 10 N2 3.5225 -3.0362 0.9807 N.1 1 <0> -0.3249 11 C8 0.2345 -4.1178 0.7349 C.2 1 <0> 0.5122 12 O1 1.3120 -4.5933 1.0398 O.2 1 <0> -0.5013 13 O2 -0.8730 -4.8886 0.7543 O.3 1 <0> -0.3397 14 C9 -0.7066 -6.2537 1.1427 C.3 1 <0> 0.0339 15 C10 -1.5657 -2.6534 -1.3971 C.ar 1 <0> -0.0742 16 C11 -0.7650 -2.3268 -2.4758 C.ar 1 <0> -0.0583 17 C12 -1.1046 -2.7580 -3.7442 C.ar 1 <0> -0.1170 18 C13 -2.2449 -3.5164 -3.9343 C.ar 1 <0> -0.0546 19 C14 -3.0449 -3.8437 -2.8558 C.ar 1 <0> -0.0480 20 C15 -2.7028 -3.4159 -1.5864 C.ar 1 <0> -0.0228 21 N3 -4.2660 -4.6552 -3.0594 N.pl3 1 <0> 0.0339 22 O3 -4.5635 -5.0317 -4.1691 O.2 1 <0> -0.1620 23 O4 -4.9658 -4.9414 -2.1160 O.3 1 <0> -0.1525 24 C16 -2.3758 0.0368 0.0237 C.2 1 <0> 0.5212 25 O5 -2.3638 1.2535 0.0388 O.2 1 <0> -0.5139 26 O6 -3.5510 -0.6266 0.0258 O.3 1 <0> -0.3417 27 C17 -4.7418 0.1632 0.0463 C.3 1 <0> 0.0832 28 C18 -5.1796 0.4632 -1.3887 C.3 1 <0> -0.1706 29 C19 -5.8509 -0.6049 0.7679 C.3 1 <0> -0.1520 30 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0684 31 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.1079 32 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.1105 33 H5 2.0075 -0.1897 -0.2726 H 1 <0> 0.4332 34 H6 -0.3018 -6.2971 2.1538 H 1 <0> 0.0644 35 H7 -1.6718 -6.7594 1.1157 H 1 <0> 0.1079 36 H8 -0.0192 -6.7460 0.4547 H 1 <0> 0.0620 37 H9 0.1258 -1.7344 -2.3273 H 1 <0> 0.1317 38 H10 -0.4794 -2.5023 -4.5870 H 1 <0> 0.1472 39 H11 -2.5106 -3.8528 -4.9256 H 1 <0> 0.1530 40 H12 -3.3260 -3.6748 -0.7431 H 1 <0> 0.1577 41 H13 -4.5479 1.0992 0.5702 H 1 <0> 0.0847 42 H14 -6.0878 1.0656 -1.3731 H 1 <0> 0.0745 43 H15 -4.3894 1.0104 -1.9028 H 1 <0> 0.0598 44 H16 -5.3734 -0.4728 -1.9126 H 1 <0> 0.0626 45 H17 -5.5390 -0.8185 1.7903 H 1 <0> 0.0655 46 H18 -6.7592 -0.0024 0.7835 H 1 <0> 0.0780 47 H19 -6.0447 -1.5409 0.2441 H 1 <0> 0.0695 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 24 1 9 4 5 1 10 4 6 1 11 4 15 1 12 6 7 2 13 6 11 1 14 7 8 1 15 7 9 1 16 8 33 1 17 9 10 3 18 11 12 2 19 11 13 1 20 13 14 1 21 14 34 1 22 14 35 1 23 14 36 1 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 39 1 32 19 20 ar 33 19 21 1 34 20 40 1 35 21 22 2 36 21 23 1 37 24 25 2 38 24 26 1 39 26 27 1 40 27 28 1 41 27 29 1 42 27 41 1 43 28 42 1 44 28 43 1 45 28 44 1 46 29 45 1 47 29 46 1 48 29 47 1 @MOLECULE ZINC19364224 54 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 7.1006 1.9749 1.2595 C.ar 1 <0> -0.1077 2 C2 7.1296 1.6479 -0.0833 C.ar 1 <0> -0.1153 3 C3 6.2125 0.7495 -0.5959 C.ar 1 <0> -0.1090 4 C4 5.2666 0.1778 0.2344 C.ar 1 <0> -0.0966 5 C5 5.2381 0.5042 1.5774 C.ar 1 <0> -0.0947 6 C6 6.1544 1.4036 2.0897 C.ar 1 <0> -0.1208 7 C7 4.2661 -0.8007 -0.3246 C.3 1 <0> 0.1789 8 H1 4.5900 -1.1267 -1.3130 H 1 <0> 0.0693 9 C8 2.9183 -0.1352 -0.4318 C.ar 1 <0> -0.0898 10 C9 2.1639 0.0845 0.7056 C.ar 1 <0> -0.0810 11 C10 0.9276 0.6948 0.6080 C.ar 1 <0> -0.1126 12 C11 0.4453 1.0860 -0.6283 C.ar 1 <0> -0.0268 13 C12 1.2008 0.8659 -1.7662 C.ar 1 <0> -0.1075 14 C13 2.4394 0.2606 -1.6667 C.ar 1 <0> -0.0964 15 Cl1 -1.1076 1.8522 -0.7518 Cl 1 <0> -0.0576 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> 0.0255 18 C15 3.0729 -4.1004 1.0454 C.3 1 <0> -0.0049 19 N2 4.3856 -4.7404 1.2028 N.4 1 <0> -0.3860 20 C16 5.3475 -3.7650 1.7327 C.3 1 <0> -0.0004 21 C17 5.4817 -2.5969 0.7532 C.3 1 <0> 0.0249 22 C18 4.2706 -5.8702 2.1347 C.3 1 <0> 0.0003 23 C19 3.3954 -6.9590 1.5106 C.3 1 <0> 0.0275 24 O1 4.0336 -7.4696 0.3384 O.3 1 <0> -0.3928 25 C20 3.2950 -8.4977 -0.3245 C.3 1 <0> 0.0649 26 C21 4.0686 -8.9667 -1.5584 C.3 1 <0> 0.0744 27 O2 5.2907 -9.5836 -1.1483 O.3 1 <0> -0.5697 28 H2 7.8199 2.6733 1.6609 H 1 <0> 0.1260 29 H3 7.8686 2.0945 -0.7320 H 1 <0> 0.1267 30 H4 6.2347 0.4946 -1.6451 H 1 <0> 0.1210 31 H5 4.4989 0.0578 2.2260 H 1 <0> 0.1270 32 H6 6.1319 1.6588 3.1389 H 1 <0> 0.1253 33 H7 2.5403 -0.2213 1.6706 H 1 <0> 0.1369 34 H8 0.3382 0.8661 1.4966 H 1 <0> 0.1363 35 H9 0.8247 1.1708 -2.7316 H 1 <0> 0.1377 36 H10 3.0313 0.0930 -2.5543 H 1 <0> 0.1310 37 H11 2.2175 -2.4507 -0.0453 H 1 <0> 0.1255 38 H12 3.5155 -3.3098 -0.9096 H 1 <0> 0.0621 39 H13 2.7325 -3.7272 2.0113 H 1 <0> 0.1388 40 H14 2.3569 -4.8287 0.6645 H 1 <0> 0.1329 41 H15 4.9954 -3.3935 2.6951 H 1 <0> 0.1382 42 H16 6.3178 -4.2446 1.8613 H 1 <0> 0.1365 43 H17 5.8467 -2.9660 -0.2052 H 1 <0> 0.0622 44 H18 6.1842 -1.8658 1.1532 H 1 <0> 0.1281 45 H19 5.2619 -6.2742 2.3400 H 1 <0> 0.1402 46 H20 3.8174 -5.5288 3.0654 H 1 <0> 0.1442 47 H21 3.2537 -7.7670 2.2283 H 1 <0> 0.0983 48 H22 2.4267 -6.5372 1.2424 H 1 <0> 0.0736 49 H23 3.1512 -9.3376 0.3552 H 1 <0> 0.0701 50 H24 2.3243 -8.1078 -0.6308 H 1 <0> 0.0727 51 H25 3.4665 -9.6865 -2.1128 H 1 <0> 0.0713 52 H26 4.2898 -8.1105 -2.1957 H 1 <0> 0.0545 53 H27 5.8337 -9.9058 -1.8807 H 1 <0> 0.3888 54 H28 4.7058 -5.0755 0.3065 H 1 <0> 0.4278 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 30 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 31 1 12 6 32 1 13 7 8 1 14 7 9 1 15 7 16 1 16 9 14 ar 17 9 10 ar 18 10 11 ar 19 10 33 1 20 11 12 ar 21 11 34 1 22 12 13 ar 23 12 15 1 24 13 14 ar 25 13 35 1 26 14 36 1 27 16 21 1 28 16 17 1 29 17 18 1 30 17 37 1 31 17 38 1 32 18 19 1 33 18 39 1 34 18 40 1 35 19 20 1 36 19 22 1 37 19 54 1 38 20 21 1 39 20 41 1 40 20 42 1 41 21 43 1 42 21 44 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 25 26 1 51 25 49 1 52 25 50 1 53 26 27 1 54 26 51 1 55 26 52 1 56 27 53 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 ZINC12466745 71 73 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9384 -1.7702 0.1612 C.3 1 <0> -0.1485 2 C2 0.2088 -2.6476 1.1804 C.3 1 <0> -0.0921 3 H1 0.2891 -3.6931 0.8829 H 1 <0> 0.0675 4 C3 -1.2667 -2.2452 1.2360 C.3 1 <0> -0.1301 5 C4 -1.3743 -0.7663 1.6210 C.3 1 <0> 0.1065 6 N1 -0.6421 -0.5500 2.8763 N.am 1 <0> -0.5960 7 C5 0.7590 -0.9841 2.9607 C.3 1 <0> 0.0787 8 H2 1.3681 -0.3866 2.2824 H 1 <0> 0.0616 9 C6 0.8425 -2.4602 2.5608 C.3 1 <0> -0.1124 10 C7 1.2573 -0.8111 4.3724 C.2 1 <0> 0.5048 11 O1 0.6397 -1.3031 5.3014 O.co2 1 <0> -0.6486 12 O2 2.2779 -0.1792 4.5855 O.co2 1 <0> -0.7074 13 C8 -1.2442 0.0359 3.9302 C.2 1 <0> 0.4661 14 O3 -0.6566 0.1345 4.9865 O.2 1 <0> -0.4232 15 C9 -2.6475 0.5686 3.7960 C.3 1 <0> 0.1411 16 H3 -3.2577 -0.1491 3.2476 H 1 <0> 0.0998 17 C10 -2.6184 1.8974 3.0382 C.3 1 <0> -0.1165 18 C11 -4.0509 2.3657 2.7745 C.3 1 <0> -0.1391 19 C12 -4.0217 3.6945 2.0167 C.3 1 <0> 0.0803 20 N2 -5.3934 4.1429 1.7643 N.pl3 1 <0> -0.6535 21 C13 -5.6071 5.2601 1.1277 C.cat 1 <0> 0.7363 22 N3 -4.5453 6.0177 0.6933 N.pl3 1 <0> -0.8113 23 N4 -6.8943 5.6809 0.8908 N.pl3 1 <0> -0.8177 24 N5 -3.2196 0.7786 5.1282 N.pl3 1 <0> -1.0976 25 S1 -4.1336 -0.4087 5.8334 S.o2 1 <0> 2.6829 26 O4 -3.3908 -1.6147 5.7193 O.2 1 <0> -0.9253 27 O5 -4.5677 0.1030 7.0860 O.2 1 <0> -0.9565 28 C14 -5.5777 -0.6111 4.8443 C.ar 1 <0> -0.7427 29 C15 -5.7737 -1.7830 4.1411 C.ar 1 <0> 0.0209 30 C16 -6.9076 -1.9403 3.3657 C.ar 1 <0> -0.1840 31 C17 -7.8455 -0.9282 3.2939 C.ar 1 <0> -0.0246 32 C18 -7.6570 0.2501 3.9962 C.ar 1 <0> -0.1782 33 C19 -6.5220 0.4071 4.7769 C.ar 1 <0> 0.3085 34 N6 -6.3034 1.5878 5.4951 N.pl3 1 <0> -0.7475 35 C20 -7.4163 2.5315 5.6665 C.3 1 <0> 0.1211 36 C21 -8.1196 2.6783 4.3108 C.3 1 <0> -0.1012 37 H4 -7.3993 3.0004 3.5587 H 1 <0> 0.0580 38 C22 -8.7011 1.3310 3.8995 C.3 1 <0> -0.0681 39 C23 -9.2400 3.7140 4.4240 C.3 1 <0> -0.1517 40 H5 1.9892 -2.0570 0.1211 H 1 <0> 0.0549 41 H6 0.4875 -1.9039 -0.8221 H 1 <0> 0.0475 42 H7 0.8583 -0.7246 0.4585 H 1 <0> 0.0583 43 H8 -1.7233 -2.4008 0.2585 H 1 <0> 0.0662 44 H9 -1.7819 -2.8531 1.9797 H 1 <0> 0.0687 45 H10 -0.9391 -0.1511 0.8334 H 1 <0> 0.0625 46 H11 -2.4223 -0.4999 1.7586 H 1 <0> 0.0664 47 H12 0.3075 -3.0662 3.2920 H 1 <0> 0.0708 48 H13 1.8873 -2.7689 2.5264 H 1 <0> 0.0657 49 H14 -2.0959 2.6448 3.6354 H 1 <0> 0.0904 50 H15 -2.0995 1.7631 2.0891 H 1 <0> 0.0936 51 H16 -4.5733 1.6183 2.1774 H 1 <0> 0.0871 52 H17 -4.5697 2.5000 3.7236 H 1 <0> 0.0863 53 H18 -3.4993 4.4419 2.6139 H 1 <0> 0.1048 54 H19 -3.5028 3.5603 1.0676 H 1 <0> 0.1052 55 H20 -3.6371 5.7208 0.8605 H 1 <0> 0.4391 56 H21 -4.7043 6.8491 0.2196 H 1 <0> 0.4371 57 H22 -7.6434 5.1463 1.1973 H 1 <0> 0.4365 58 H23 -7.0533 6.5123 0.4171 H 1 <0> 0.4377 59 H24 -3.0630 1.6131 5.5973 H 1 <0> 0.4178 60 H25 -5.0422 -2.5756 4.1964 H 1 <0> 0.1454 61 H26 -7.0604 -2.8563 2.8144 H 1 <0> 0.1317 62 H27 -8.7295 -1.0566 2.6869 H 1 <0> 0.1278 63 H28 -5.4313 1.7800 5.8740 H 1 <0> 0.4020 64 H29 -8.1175 2.1450 6.4061 H 1 <0> 0.0719 65 H30 -7.0333 3.4992 5.9903 H 1 <0> 0.0866 66 H31 -9.0703 1.3847 2.8753 H 1 <0> 0.0774 67 H32 -9.5300 1.0919 4.5658 H 1 <0> 0.0778 68 H33 -8.8182 4.6747 4.7194 H 1 <0> 0.0593 69 H34 -9.7384 3.8170 3.4601 H 1 <0> 0.0604 70 H35 -9.9616 3.3882 5.1732 H 1 <0> 0.0668 71 H36 -6.1425 3.6084 2.0708 H 1 <0> 0.4359 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 1 9 4 43 1 10 4 44 1 11 5 6 1 12 5 45 1 13 5 46 1 14 6 7 1 15 6 13 am 16 7 8 1 17 7 9 1 18 7 10 1 19 9 47 1 20 9 48 1 21 10 11 2 22 10 12 1 23 13 14 2 24 13 15 1 25 15 16 1 26 15 17 1 27 15 24 1 28 17 18 1 29 17 49 1 30 17 50 1 31 18 19 1 32 18 51 1 33 18 52 1 34 19 20 1 35 19 53 1 36 19 54 1 37 20 21 2 38 20 71 1 39 21 22 1 40 21 23 1 41 22 55 1 42 22 56 1 43 23 57 1 44 23 58 1 45 24 25 1 46 24 59 1 47 25 26 2 48 25 27 2 49 25 28 1 50 28 33 ar 51 28 29 ar 52 29 30 ar 53 29 60 1 54 30 31 ar 55 30 61 1 56 31 32 ar 57 31 62 1 58 32 38 1 59 32 33 ar 60 33 34 1 61 34 35 1 62 34 63 1 63 35 36 1 64 35 64 1 65 35 65 1 66 36 37 1 67 36 38 1 68 36 39 1 69 38 66 1 70 38 67 1 71 39 68 1 72 39 69 1 73 39 70 1 @MOLECULE ZINC07996837 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0117 1.5234 0.1630 C.3 1 <0> -0.1551 2 C2 0.0052 -0.0041 0.0780 C.3 1 <0> -0.0890 3 H1 0.4995 -0.3158 -0.8421 H 1 <0> 0.1014 4 C3 -1.4263 -0.5376 0.1005 C.3 1 <0> 0.0289 5 H2 -1.9207 -0.1942 -0.8082 H 1 <0> 0.1367 6 C4 -2.1796 0.0456 1.2826 C.3 1 <0> -0.0947 7 C5 -1.3557 0.0319 2.5419 C.ar 1 <0> -0.1120 8 C6 -2.0066 0.3029 3.7407 C.ar 1 <0> -0.0941 9 C7 -1.3097 0.3221 4.9294 C.ar 1 <0> -0.1366 10 C8 0.0549 0.0706 4.9337 C.ar 1 <0> 0.1247 11 C9 0.7026 -0.2059 3.7411 C.ar 1 <0> -0.1399 12 C10 -0.0052 -0.2324 2.5491 C.ar 1 <0> -0.0596 13 C11 0.7505 -0.5813 1.2866 C.3 1 <0> -0.0218 14 C12 0.7371 -2.1152 1.1562 C.3 1 <0> -0.1313 15 C13 -0.7247 -2.5733 1.2054 C.3 1 <0> -0.0238 16 N1 -1.4596 -1.9932 0.0988 N.4 1 <0> -0.3636 17 C14 -2.8578 -2.4399 0.1563 C.3 1 <0> 0.0202 18 C15 -2.9158 -3.9586 -0.0203 C.3 1 <0> -0.2141 19 C16 -3.6385 -4.4991 -1.2558 C.3 1 <0> -0.1661 20 C17 -4.2801 -4.6353 0.1265 C.3 1 <0> -0.1492 21 C18 2.1814 -0.0430 1.3458 C.3 1 <0> -0.1465 22 O1 0.7514 0.0959 6.1004 O.3 1 <0> -0.4947 23 H3 1.0116 1.8989 0.1578 H 1 <0> 0.0804 24 H4 -0.5519 1.9290 -0.6924 H 1 <0> 0.0688 25 H5 -0.5067 1.8306 1.0843 H 1 <0> 0.0723 26 H6 -2.4577 1.0741 1.0526 H 1 <0> 0.1213 27 H7 -3.0865 -0.5365 1.4465 H 1 <0> 0.0959 28 H8 -3.0684 0.5006 3.7400 H 1 <0> 0.1317 29 H9 -1.8243 0.5328 5.8552 H 1 <0> 0.1367 30 H10 1.7648 -0.4012 3.7394 H 1 <0> 0.1378 31 H11 1.1848 -2.4094 0.2069 H 1 <0> 0.0948 32 H12 1.2921 -2.5612 1.9815 H 1 <0> 0.1131 33 H13 -0.7665 -3.6608 1.1446 H 1 <0> 0.1329 34 H14 -1.1767 -2.2449 2.1413 H 1 <0> 0.1313 35 H15 -3.2862 -2.1697 1.1214 H 1 <0> 0.1331 36 H16 -3.4257 -1.9595 -0.6406 H 1 <0> 0.1318 37 H17 -2.0417 -4.5065 0.3318 H 1 <0> 0.1256 38 H18 -4.0727 -3.7727 -1.9428 H 1 <0> 0.1064 39 H19 -3.2398 -5.4027 -1.7169 H 1 <0> 0.1102 40 H20 -4.3036 -5.6286 0.5747 H 1 <0> 0.1120 41 H21 -5.1364 -3.9986 0.3488 H 1 <0> 0.1074 42 H22 2.1577 1.0433 1.4320 H 1 <0> 0.0744 43 H23 2.6929 -0.4650 2.2109 H 1 <0> 0.0712 44 H24 2.7131 -0.3238 0.4367 H 1 <0> 0.0701 45 H25 0.7938 -0.7583 6.5517 H 1 <0> 0.3987 46 H26 -1.0431 -2.3305 -0.7561 H 1 <0> 0.4221 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 13 1 7 2 4 1 8 4 5 1 9 4 16 1 10 4 6 1 11 6 7 1 12 6 26 1 13 6 27 1 14 7 12 ar 15 7 8 ar 16 8 9 ar 17 8 28 1 18 9 10 ar 19 9 29 1 20 10 11 ar 21 10 22 1 22 11 12 ar 23 11 30 1 24 12 13 1 25 13 14 1 26 13 21 1 27 14 15 1 28 14 31 1 29 14 32 1 30 15 16 1 31 15 33 1 32 15 34 1 33 16 17 1 34 16 46 1 35 17 18 1 36 17 35 1 37 17 36 1 38 18 20 1 39 18 19 1 40 18 37 1 41 19 20 1 42 19 38 1 43 19 39 1 44 20 40 1 45 20 41 1 46 21 42 1 47 21 43 1 48 21 44 1 49 22 45 1 @MOLECULE ZINC03813024 66 69 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 9.8301 -6.6544 -3.9624 C.3 1 <0> 0.0765 2 N1 8.5334 -7.0202 -3.3871 N.pl3 1 <0> -1.0038 3 C2 7.4783 -7.5639 -4.2457 C.3 1 <0> 0.0904 4 S1 8.2604 -6.8190 -1.7662 S.o2 1 <0> 2.6951 5 O1 7.2249 -7.7259 -1.4132 O.2 1 <0> -0.9580 6 O2 9.5334 -6.8332 -1.1351 O.2 1 <0> -0.9403 7 C3 7.6068 -5.1977 -1.5453 C.ar 1 <0> -0.6455 8 C4 8.4622 -4.1336 -1.3309 C.ar 1 <0> -0.0261 9 C5 7.9505 -2.8603 -1.1601 C.ar 1 <0> -0.0774 10 C6 6.5798 -2.6487 -1.2020 C.ar 1 <0> -0.0951 11 C7 5.7144 -3.7184 -1.4135 C.ar 1 <0> 0.1658 12 C8 6.2409 -4.9935 -1.5927 C.ar 1 <0> -0.0670 13 N2 4.3324 -3.5511 -1.4491 N.pl3 1 <0> -0.5644 14 C9 3.6824 -2.3601 -1.7623 C.ar 1 <0> 0.1876 15 C10 2.3823 -2.4144 -2.2544 C.ar 1 <0> -0.1647 16 C11 1.7065 -1.2513 -2.5707 C.ar 1 <0> -0.0757 17 C12 2.3173 -0.0234 -2.3999 C.ar 1 <0> -0.1283 18 C13 3.6100 0.0425 -1.9131 C.ar 1 <0> -0.0501 19 C14 4.2955 -1.1215 -1.5959 C.ar 1 <0> -0.1580 20 S2 5.9460 -1.0192 -0.9882 S.3 1 <0> 0.0515 21 C15 3.5004 -4.7150 -1.1342 C.3 1 <0> 0.1163 22 C16 3.2011 -5.4905 -2.4186 C.3 1 <0> -0.1868 23 C17 2.3321 -6.7061 -2.0897 C.3 1 <0> -0.0099 24 N3 2.0447 -7.4507 -3.3229 N.4 1 <0> -0.3828 25 C18 1.2362 -6.6160 -4.2196 C.3 1 <0> -0.0125 26 C19 1.0022 -7.3558 -5.5385 C.3 1 <0> -0.1408 27 C20 0.2651 -8.6684 -5.2574 C.3 1 <0> -0.0973 28 C21 1.0822 -9.4986 -4.2633 C.3 1 <0> -0.1476 29 C22 1.3132 -8.6794 -2.9916 C.3 1 <0> -0.0066 30 C23 0.0980 -9.4508 -6.5616 C.3 1 <0> -0.1189 31 C24 -0.7460 -10.7003 -6.3021 C.3 1 <0> 0.0723 32 O3 -0.9021 -11.4310 -7.5202 O.3 1 <0> -0.5733 33 H1 9.8051 -5.6125 -4.2816 H 1 <0> 0.0600 34 H2 10.6104 -6.7862 -3.2128 H 1 <0> 0.0887 35 H3 10.0397 -7.2925 -4.8210 H 1 <0> 0.0835 36 H4 7.8396 -7.6227 -5.2724 H 1 <0> 0.0871 37 H5 7.2053 -8.5606 -3.8990 H 1 <0> 0.0689 38 H6 6.6049 -6.9130 -4.2046 H 1 <0> 0.0496 39 H7 9.5293 -4.2964 -1.2963 H 1 <0> 0.1534 40 H8 8.6192 -2.0288 -0.9935 H 1 <0> 0.1499 41 H9 5.5786 -5.8288 -1.7660 H 1 <0> 0.1393 42 H10 1.8988 -3.3705 -2.3903 H 1 <0> 0.1253 43 H11 0.6977 -1.3021 -2.9530 H 1 <0> 0.1338 44 H12 1.7857 0.8837 -2.6467 H 1 <0> 0.1380 45 H13 4.0872 1.0022 -1.7798 H 1 <0> 0.1392 46 H14 4.0299 -5.3615 -0.4344 H 1 <0> 0.0987 47 H15 2.5650 -4.3819 -0.6845 H 1 <0> 0.1001 48 H16 2.6715 -4.8440 -3.1184 H 1 <0> 0.0990 49 H17 4.1365 -5.8236 -2.8683 H 1 <0> 0.0946 50 H18 2.8616 -7.3526 -1.3899 H 1 <0> 0.1391 51 H19 1.3967 -6.3730 -1.6400 H 1 <0> 0.1351 52 H20 0.2768 -6.4015 -3.7487 H 1 <0> 0.1308 53 H21 1.7606 -5.6809 -4.4161 H 1 <0> 0.1304 54 H22 0.4002 -6.7352 -6.2021 H 1 <0> 0.1143 55 H23 1.9610 -7.5707 -6.0103 H 1 <0> 0.0902 56 H24 -0.7152 -8.4522 -4.8325 H 1 <0> 0.0919 57 H25 0.5374 -10.4095 -4.0155 H 1 <0> 0.1142 58 H26 2.0427 -9.7579 -4.7087 H 1 <0> 0.0917 59 H27 1.8945 -9.2676 -2.2816 H 1 <0> 0.1339 60 H28 0.3522 -8.4208 -2.5470 H 1 <0> 0.1300 61 H29 -0.3999 -8.8230 -7.3006 H 1 <0> 0.0818 62 H30 1.0780 -9.7457 -6.9365 H 1 <0> 0.0773 63 H31 -0.2481 -11.3280 -5.5631 H 1 <0> 0.0458 64 H32 -1.7261 -10.4054 -5.9272 H 1 <0> 0.0474 65 H33 -1.4278 -12.2376 -7.4304 H 1 <0> 0.3890 66 H34 2.9119 -7.6897 -3.7801 H 1 <0> 0.4233 @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 3 36 1 8 3 37 1 9 3 38 1 10 4 5 2 11 4 6 2 12 4 7 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 39 1 17 9 10 ar 18 9 40 1 19 10 20 1 20 10 11 ar 21 11 12 ar 22 11 13 1 23 12 41 1 24 13 14 1 25 13 21 1 26 14 19 ar 27 14 15 ar 28 15 16 ar 29 15 42 1 30 16 17 ar 31 16 43 1 32 17 18 ar 33 17 44 1 34 18 19 ar 35 18 45 1 36 19 20 1 37 21 22 1 38 21 46 1 39 21 47 1 40 22 23 1 41 22 48 1 42 22 49 1 43 23 24 1 44 23 50 1 45 23 51 1 46 24 29 1 47 24 25 1 48 24 66 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 28 1 56 27 30 1 57 27 56 1 58 28 29 1 59 28 57 1 60 28 58 1 61 29 59 1 62 29 60 1 63 30 31 1 64 30 61 1 65 30 62 1 66 31 32 1 67 31 63 1 68 31 64 1 69 32 65 1 @MOLECULE ZINC01542891 53 54 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.ar 1 <0> -0.0401 3 C3 0.0057 -0.6883 -1.1997 C.ar 1 <0> -0.1493 4 C4 0.0244 -2.0706 -1.2107 C.ar 1 <0> -0.0751 5 C5 0.0391 -2.7719 -0.0203 C.ar 1 <0> -0.2162 6 C6 0.0355 -2.0879 1.1864 C.ar 1 <0> 0.1215 7 C7 0.0229 -0.7004 1.1947 C.ar 1 <0> -0.1473 8 O1 0.0500 -2.7755 2.3585 O.3 1 <0> -0.3027 9 C8 0.0686 -4.2018 2.2738 C.3 1 <0> 0.0300 10 C9 0.0829 -4.7963 3.6835 C.3 1 <0> 0.0857 11 H1 0.9218 -4.3832 4.2435 H 1 <0> 0.1358 12 C10 0.2284 -6.3168 3.5944 C.3 1 <0> -0.0417 13 N1 0.2421 -6.8876 4.9479 N.4 1 <0> -0.5037 14 C11 0.3819 -8.3474 4.8623 C.3 1 <0> -0.0075 15 C12 0.3962 -8.9419 6.2720 C.3 1 <0> -0.0952 16 C13 0.5395 -10.4395 6.1842 C.ar 1 <0> -0.1106 17 C14 -0.5871 -11.2366 6.1031 C.ar 1 <0> -0.1023 18 C15 -0.4609 -12.6109 6.0223 C.ar 1 <0> -0.1722 19 C16 0.7969 -13.1923 6.0221 C.ar 1 <0> 0.1188 20 C17 1.9309 -12.3899 6.1033 C.ar 1 <0> 0.1060 21 C18 1.7975 -11.0128 6.1791 C.ar 1 <0> -0.1658 22 O2 3.1675 -12.9558 6.1034 O.3 1 <0> -0.3007 23 C19 4.2860 -12.0706 6.1893 C.3 1 <0> 0.0251 24 O3 0.9228 -14.5441 5.9432 O.3 1 <0> -0.3012 25 C20 -0.2845 -15.3045 5.8630 C.3 1 <0> 0.0226 26 O4 -1.1396 -4.4731 4.3492 O.3 1 <0> -0.5434 27 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0782 28 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0739 29 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0716 30 H5 -0.0065 -0.1419 -2.1312 H 1 <0> 0.1291 31 H6 0.0272 -2.6027 -2.1505 H 1 <0> 0.1287 32 H7 0.0530 -3.8518 -0.0294 H 1 <0> 0.1228 33 H8 0.0248 -0.1655 2.1329 H 1 <0> 0.1326 34 H9 -0.8194 -4.5459 1.7434 H 1 <0> 0.0763 35 H10 0.9604 -4.5222 1.7353 H 1 <0> 0.0812 36 H11 -0.6105 -6.7299 3.0343 H 1 <0> 0.1400 37 H12 1.1608 -6.5634 3.0866 H 1 <0> 0.1469 38 H13 1.0187 -6.5052 5.4663 H 1 <0> 0.4308 39 H14 -0.4571 -8.7605 4.3022 H 1 <0> 0.1347 40 H15 1.3143 -8.5940 4.3545 H 1 <0> 0.1338 41 H16 1.2351 -8.5288 6.8320 H 1 <0> 0.0956 42 H17 -0.5363 -8.6953 6.7798 H 1 <0> 0.0981 43 H18 -1.5680 -10.7847 6.1031 H 1 <0> 0.1296 44 H19 -1.3427 -13.2314 5.9598 H 1 <0> 0.1424 45 H20 2.6761 -10.3876 6.2384 H 1 <0> 0.1371 46 H21 4.2259 -11.4979 7.1147 H 1 <0> 0.0568 47 H22 5.2093 -12.6499 6.1798 H 1 <0> 0.1073 48 H23 4.2760 -11.3889 5.3388 H 1 <0> 0.0539 49 H24 -0.0423 -16.3657 5.8051 H 1 <0> 0.1082 50 H25 -0.8909 -15.1181 6.7493 H 1 <0> 0.0595 51 H26 -0.8411 -15.0098 4.9734 H 1 <0> 0.0585 52 H27 -1.9300 -4.8098 3.9055 H 1 <0> 0.3901 53 H28 -0.6210 -6.6593 5.4179 H 1 <0> 0.4337 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 30 1 9 4 5 ar 10 4 31 1 11 5 6 ar 12 5 32 1 13 6 7 ar 14 6 8 1 15 7 33 1 16 8 9 1 17 9 10 1 18 9 34 1 19 9 35 1 20 10 11 1 21 10 12 1 22 10 26 1 23 12 13 1 24 12 36 1 25 12 37 1 26 13 14 1 27 13 38 1 28 13 53 1 29 14 15 1 30 14 39 1 31 14 40 1 32 15 16 1 33 15 41 1 34 15 42 1 35 16 21 ar 36 16 17 ar 37 17 18 ar 38 17 43 1 39 18 19 ar 40 18 44 1 41 19 20 ar 42 19 24 1 43 20 21 ar 44 20 22 1 45 21 45 1 46 22 23 1 47 23 46 1 48 23 47 1 49 23 48 1 50 24 25 1 51 25 49 1 52 25 50 1 53 25 51 1 54 26 52 1 @MOLECULE ZINC00897236 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0880 1.4298 0.0212 C.ar 1 <0> -0.1953 2 C2 1.1239 2.1185 0.0097 C.ar 1 <0> 0.3454 3 C3 2.3095 1.3960 0.0037 C.ar 1 <0> -0.7433 4 C4 2.2916 0.0168 -0.0104 C.ar 1 <0> 0.1334 5 C5 1.0857 -0.6601 -0.0027 C.ar 1 <0> -0.7301 6 C6 -0.1025 0.0498 0.0172 C.ar 1 <0> 0.1339 7 Cl1 -1.6167 -0.7991 0.0372 Cl 1 <0> -0.0139 8 S1 1.0618 -2.4219 -0.0180 S.o2 1 <0> 2.7020 9 O1 0.1489 -2.8068 -1.0366 O.2 1 <0> -0.9422 10 O2 2.4179 -2.8465 -0.0101 O.2 1 <0> -0.9529 11 N1 0.4031 -2.9152 1.4190 N.pl3 1 <0> -1.2432 12 S2 3.8536 2.2557 0.0330 S.o2 1 <0> 2.6800 13 O3 4.5960 1.8145 -1.0954 O.2 1 <0> -0.9299 14 O4 4.3507 2.1711 1.3615 O.2 1 <0> -0.9283 15 N2 3.4557 3.8528 -0.2394 N.pl3 1 <0> -1.1055 16 C7 2.2292 4.3347 0.4274 C.3 1 <0> 0.3692 17 H1 2.0485 5.3742 0.1535 H 1 <0> 0.1558 18 N3 1.1045 3.5105 -0.0082 N.pl3 1 <0> -0.7334 19 C8 2.3930 4.2248 1.9447 C.3 1 <0> 0.0063 20 Cl2 3.8576 5.1418 2.4591 Cl 1 <0> -0.0877 21 Cl3 0.9376 4.9117 2.7575 Cl 1 <0> -0.1033 22 H2 -1.0184 1.9779 0.0378 H 1 <0> 0.1583 23 H3 3.2200 -0.5347 -0.0279 H 1 <0> 0.1669 24 H4 -0.0932 -3.7473 1.4648 H 1 <0> 0.4254 25 H5 0.5135 -2.3719 2.2150 H 1 <0> 0.4185 26 H6 3.9969 4.4295 -0.8011 H 1 <0> 0.4415 27 H7 0.3036 3.9557 -0.3264 H 1 <0> 0.4288 28 H8 2.5040 3.1769 2.2231 H 1 <0> 0.1438 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 18 1 5 2 3 ar 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 8 9 2 14 8 10 2 15 8 11 1 16 11 24 1 17 11 25 1 18 12 13 2 19 12 14 2 20 12 15 1 21 15 16 1 22 15 26 1 23 16 17 1 24 16 18 1 25 16 19 1 26 18 27 1 27 19 20 1 28 19 21 1 29 19 28 1 @MOLECULE ZINC17364045 34 35 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> 0.0602 3 O1 0.6932 -0.4774 1.1597 O.3 1 <0> -0.3580 4 C3 0.8012 -1.8140 1.3046 C.2 1 <0> 0.5458 5 O2 0.3211 -2.5568 0.4699 O.2 1 <0> -0.4910 6 C4 1.4971 -2.3713 2.4681 C.2 1 <0> -0.0825 7 C5 1.6929 -3.6951 2.7503 C.2 1 <0> 0.0857 8 N1 2.3680 -3.7711 3.8969 N.2 1 <0> -0.4947 9 C6 2.6064 -2.5663 4.3493 C.2 1 <0> 0.2242 10 N2 2.0916 -1.6639 3.4956 N.pl3 1 <0> -0.4251 11 C7 2.1476 -0.2062 3.6310 C.3 1 <0> 0.1612 12 H1 1.6406 0.2570 2.7844 H 1 <0> 0.1302 13 C8 1.4566 0.2123 4.9303 C.3 1 <0> -0.1593 14 C9 3.5865 0.2407 3.6607 C.ar 1 <0> -0.1091 15 C10 4.4342 -0.2239 4.6488 C.ar 1 <0> -0.1077 16 C11 5.7541 0.1861 4.6761 C.ar 1 <0> -0.1153 17 C12 6.2263 1.0602 3.7149 C.ar 1 <0> -0.1089 18 C13 5.3788 1.5241 2.7263 C.ar 1 <0> -0.1170 19 C14 4.0600 1.1108 2.6965 C.ar 1 <0> -0.0974 20 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0663 21 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0832 22 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0671 23 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0715 24 H6 0.5123 -0.3556 -0.8948 H 1 <0> 0.0712 25 H7 1.3597 -4.5297 2.1514 H 1 <0> 0.1880 26 H8 3.1362 -2.3338 5.2613 H 1 <0> 0.2116 27 H9 1.4982 1.2968 5.0310 H 1 <0> 0.0853 28 H10 0.4159 -0.1110 4.9088 H 1 <0> 0.0708 29 H11 1.9635 -0.2509 5.7769 H 1 <0> 0.0681 30 H12 4.0653 -0.9068 5.3997 H 1 <0> 0.1220 31 H13 6.4163 -0.1763 5.4485 H 1 <0> 0.1278 32 H14 7.2574 1.3811 3.7367 H 1 <0> 0.1263 33 H15 5.7477 2.2073 1.9756 H 1 <0> 0.1271 34 H16 3.3988 1.4703 1.9219 H 1 <0> 0.1257 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 10 1 12 6 7 2 13 7 8 1 14 7 25 1 15 8 9 2 16 9 10 1 17 9 26 1 18 10 11 1 19 11 12 1 20 11 13 1 21 11 14 1 22 13 27 1 23 13 28 1 24 13 29 1 25 14 19 ar 26 14 15 ar 27 15 16 ar 28 15 30 1 29 16 17 ar 30 16 31 1 31 17 18 ar 32 17 32 1 33 18 19 ar 34 18 33 1 35 19 34 1 @MOLECULE ZINC00897234 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3759 0.0096 C.ar 1 <0> -0.1949 2 C2 1.1783 2.0936 0.0021 C.ar 1 <0> 0.3458 3 C3 2.3808 1.4000 -0.0226 C.ar 1 <0> -0.7434 4 C4 2.3964 0.0207 -0.0201 C.ar 1 <0> 0.1333 5 C5 1.2072 -0.6851 -0.0088 C.ar 1 <0> -0.7302 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1337 7 Cl1 -1.4913 -0.8891 0.0060 Cl 1 <0> -0.0137 8 S1 1.2260 -2.4470 -0.0082 S.o2 1 <0> 2.7016 9 O1 0.3250 -2.8631 -1.0253 O.2 1 <0> -0.9417 10 O2 2.5919 -2.8386 0.0064 O.2 1 <0> -0.9529 11 N1 0.5759 -2.9431 1.4318 N.pl3 1 <0> -1.2432 12 S2 3.9028 2.2971 -0.0763 S.o2 1 <0> 2.6801 13 O3 4.3733 2.2366 -1.4158 O.2 1 <0> -0.9287 14 O4 4.6796 1.8636 1.0318 O.2 1 <0> -0.9302 15 N2 3.4725 3.8817 0.2181 N.pl3 1 <0> -1.1055 16 C7 2.2211 4.3393 -0.4192 C.3 1 <0> 0.3697 17 H1 2.0212 5.3718 -0.1326 H 1 <0> 0.1559 18 N3 1.1259 3.4846 0.0324 N.pl3 1 <0> -0.7331 19 C8 2.3558 4.2457 -1.9404 C.3 1 <0> 0.0047 20 Cl2 0.8266 4.8050 -2.7146 Cl 1 <0> -0.1025 21 Cl3 3.7224 5.2867 -2.4879 Cl 1 <0> -0.0892 22 H2 -0.9601 1.9014 0.0260 H 1 <0> 0.1584 23 H3 3.3379 -0.5083 -0.0273 H 1 <0> 0.1669 24 H4 0.0997 -3.7866 1.4840 H 1 <0> 0.4253 25 H5 0.6713 -2.3902 2.2231 H 1 <0> 0.4183 26 H6 4.0112 4.4668 0.7734 H 1 <0> 0.4414 27 H7 0.3211 3.9077 0.3703 H 1 <0> 0.4286 28 H8 2.5501 3.2117 -2.2250 H 1 <0> 0.1453 @BOND 1 1 6 ar 2 1 2 ar 3 1 22 1 4 2 18 1 5 2 3 ar 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 8 9 2 14 8 10 2 15 8 11 1 16 11 24 1 17 11 25 1 18 12 13 2 19 12 14 2 20 12 15 1 21 15 16 1 22 15 26 1 23 16 17 1 24 16 18 1 25 16 19 1 26 18 27 1 27 19 20 1 28 19 21 1 29 19 28 1 @MOLECULE ZINC01530702 39 41 0 0 0 SMALL USER_CHARGES 6-[2-carboxy-2-(3-thienyl)acetyl]amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid @ATOM 1 C1 8.5748 4.9686 -0.6218 C.3 1 <0> -0.1338 2 C2 8.3617 4.4245 -2.0359 C.3 1 <0> 0.0001 3 C3 7.8282 2.9599 -2.0141 C.3 1 <0> 0.0463 4 H1 7.9632 2.5107 -2.9980 H 1 <0> 0.1029 5 N1 6.4052 2.9537 -1.6674 N.am 1 <0> -0.5383 6 C4 5.6174 4.0741 -2.2248 C.3 1 <0> 0.1329 7 H2 4.8003 3.8368 -2.9062 H 1 <0> 0.1556 8 S1 6.9109 5.2204 -2.8614 S.3 1 <0> -0.3124 9 C5 5.2522 4.3330 -0.7622 C.3 1 <0> 0.0786 10 H3 5.6667 5.2618 -0.3704 H 1 <0> 0.1365 11 C6 6.0492 3.1134 -0.3710 C.2 1 <0> 0.5064 12 O1 6.2747 2.5250 0.6653 O.2 1 <0> -0.3765 13 N2 3.8187 4.1985 -0.4914 N.am 1 <0> -0.6962 14 C7 3.2687 4.8376 0.5600 C.2 1 <0> 0.5492 15 O2 3.9604 5.5240 1.2819 O.2 1 <0> -0.5446 16 C8 1.7941 4.6992 0.8385 C.3 1 <0> -0.1039 17 H4 1.2268 5.0642 -0.0177 H 1 <0> 0.1010 18 C9 1.4356 5.5064 2.0596 C.2 1 <0> -0.0794 19 C10 0.5111 6.5306 1.9769 C.2 1 <0> -0.1232 20 C11 0.2112 7.2373 3.0940 C.2 1 <0> -0.2003 21 S2 1.2511 6.4548 4.3162 S.3 1 <0> -0.0101 22 C12 2.0109 5.2352 3.2566 C.2 1 <0> -0.1139 23 C13 1.4623 3.2491 1.0797 C.2 1 <0> 0.4760 24 O3 2.3338 2.4137 1.0305 O.co2 1 <0> -0.6104 25 C14 8.5961 2.1626 -0.9915 C.2 1 <0> 0.4687 26 O4 8.4155 2.3582 0.1870 O.co2 1 <0> -0.5875 27 C15 9.6317 4.5500 -2.8798 C.3 1 <0> -0.1144 28 H5 9.3008 4.3462 -0.0987 H 1 <0> 0.0886 29 H6 8.9470 5.9915 -0.6784 H 1 <0> 0.0566 30 H7 7.6285 4.9556 -0.0811 H 1 <0> 0.0584 31 H8 3.2655 3.6494 -1.0688 H 1 <0> 0.4063 32 H9 0.0346 6.7642 1.0363 H 1 <0> 0.1275 33 H10 -0.4777 8.0604 3.2137 H 1 <0> 0.1779 34 H11 2.7404 4.4785 3.5048 H 1 <0> 0.1795 35 H12 9.4182 4.2468 -3.9048 H 1 <0> 0.0666 36 H13 9.9732 5.5851 -2.8708 H 1 <0> 0.0598 37 H14 10.4085 3.9075 -2.4651 H 1 <0> 0.0816 38 O5 0.1986 2.8856 1.3493 O.co2 1 <0> -0.7533 39 O6 9.4808 1.2350 -1.3901 O.co2 1 <0> -0.7587 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 1 6 2 3 1 7 2 27 1 8 3 4 1 9 3 5 1 10 3 25 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 31 1 22 14 15 2 23 14 16 1 24 16 17 1 25 16 18 1 26 16 23 1 27 18 22 2 28 18 19 1 29 19 20 2 30 19 32 1 31 20 21 1 32 20 33 1 33 21 22 1 34 22 34 1 35 23 24 2 36 23 38 1 37 25 26 2 38 25 39 1 39 27 35 1 40 27 36 1 41 27 37 1 @MOLECULE ZINC00897232 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1234 1.3784 -0.0402 C.3 1 <0> 0.0954 2 N1 0.0494 -0.0847 -0.0510 N.pl3 1 <0> -1.0022 3 C2 -1.2389 -0.8049 0.0034 C.3 1 <0> 0.3626 4 H1 -2.0590 -0.0870 0.0156 H 1 <0> 0.1444 5 N2 -1.3498 -1.6555 -1.1792 N.pl3 1 <0> -0.7350 6 C3 -0.3474 -2.5303 -1.5893 C.ar 1 <0> 0.3539 7 C4 -0.6870 -3.6025 -2.4128 C.ar 1 <0> -0.1971 8 C5 0.2863 -4.4777 -2.8503 C.ar 1 <0> 0.1294 9 C6 1.6065 -4.2969 -2.4750 C.ar 1 <0> -0.7307 10 C7 1.9493 -3.2391 -1.6528 C.ar 1 <0> 0.1359 11 C8 0.9775 -2.3671 -1.2078 C.ar 1 <0> -0.7459 12 S1 1.4148 -1.0398 -0.1325 S.o2 1 <0> 2.6838 13 O1 2.4144 -0.2793 -0.7971 O.2 1 <0> -0.9348 14 O2 1.6060 -1.6019 1.1585 O.2 1 <0> -0.9372 15 S2 2.8470 -5.4113 -3.0440 S.o2 1 <0> 2.7025 16 O3 2.6642 -5.5405 -4.4473 O.2 1 <0> -0.9427 17 O4 4.0741 -4.9794 -2.4722 O.2 1 <0> -0.9570 18 N3 2.5134 -6.8934 -2.3848 N.pl3 1 <0> -1.2457 19 Cl1 -0.1466 -5.8108 -3.8745 Cl 1 <0> -0.0160 20 C9 -1.2923 -1.6667 1.2664 C.3 1 <0> -0.0814 21 Cl2 -2.9257 -2.4157 1.4144 Cl 1 <0> -0.1461 22 H2 1.1667 1.6898 -0.0920 H 1 <0> 0.0913 23 H3 -0.4175 1.7759 -0.8990 H 1 <0> 0.0719 24 H4 -0.3239 1.7580 0.8784 H 1 <0> 0.0755 25 H5 -2.1634 -1.6086 -1.7053 H 1 <0> 0.4242 26 H6 -1.7151 -3.7486 -2.7098 H 1 <0> 0.1573 27 H7 2.9786 -3.0956 -1.3589 H 1 <0> 0.1655 28 H8 1.7442 -7.0039 -1.8043 H 1 <0> 0.4165 29 H9 3.0872 -7.6509 -2.5792 H 1 <0> 0.4248 30 H10 -0.5375 -2.4506 1.2036 H 1 <0> 0.1087 31 H11 -1.0976 -1.0440 2.1396 H 1 <0> 0.1282 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 12 1 6 2 3 1 7 3 4 1 8 3 5 1 9 3 20 1 10 5 6 1 11 5 25 1 12 6 11 ar 13 6 7 ar 14 7 8 ar 15 7 26 1 16 8 9 ar 17 8 19 1 18 9 10 ar 19 9 15 1 20 10 11 ar 21 10 27 1 22 11 12 1 23 12 13 2 24 12 14 2 25 15 16 2 26 15 17 2 27 15 18 1 28 18 28 1 29 18 29 1 30 20 21 1 31 20 30 1 32 20 31 1 @MOLECULE ZINC01532640 26 25 0 0 0 SMALL USER_CHARGES hexane-1,2,3,4,5,6-hexaol @ATOM 1 C1 2.0636 1.1140 1.2377 C.3 1 <0> 0.0478 2 C2 1.2864 1.5618 -0.0018 C.3 1 <0> 0.0803 3 H1 1.1856 2.6471 0.0050 H 1 <0> 0.1178 4 C3 2.0397 1.1274 -1.2607 C.3 1 <0> 0.0533 5 H2 2.9933 1.6528 -1.3129 H 1 <0> 0.1111 6 C4 1.2036 1.4640 -2.4970 C.3 1 <0> 0.0556 7 H3 0.2500 0.9386 -2.4448 H 1 <0> 0.1101 8 C5 1.9570 1.0296 -3.7559 C.3 1 <0> 0.0828 9 H4 2.9106 1.5550 -3.8081 H 1 <0> 0.1049 10 C6 1.1209 1.3662 -4.9922 C.3 1 <0> 0.0445 11 O1 1.8720 1.0680 -6.1708 O.3 1 <0> -0.5658 12 O2 2.1913 -0.3792 -3.7084 O.3 1 <0> -0.5291 13 O3 0.9693 2.8729 -2.5445 O.3 1 <0> -0.5431 14 O4 2.2741 -0.2815 -1.2132 O.3 1 <0> -0.5311 15 O5 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5433 16 O6 1.4222 1.6193 2.4104 O.3 1 <0> -0.5662 17 H5 2.0879 0.0250 1.2775 H 1 <0> 0.0558 18 H6 3.0822 1.4985 1.1863 H 1 <0> 0.0551 19 H7 0.2062 0.7735 -4.9847 H 1 <0> 0.0481 20 H8 0.8671 2.4262 -4.9816 H 1 <0> 0.0628 21 H9 1.4025 1.2573 -6.9947 H 1 <0> 0.3815 22 H10 1.3849 -0.9107 -3.6609 H 1 <0> 0.3691 23 H11 1.7757 3.4043 -2.5920 H 1 <0> 0.3788 24 H12 1.4676 -0.8129 -1.1657 H 1 <0> 0.3698 25 H13 0.0021 -0.0041 0.0020 H 1 <0> 0.3674 26 H14 1.8618 1.3737 3.2359 H 1 <0> 0.3817 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 19 1 19 10 20 1 20 11 21 1 21 12 22 1 22 13 23 1 23 14 24 1 24 15 25 1 25 16 26 1 @MOLECULE ZINC00897229 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2063 1.5522 -0.0413 C.3 1 <0> 0.0956 2 N1 -0.0686 0.0938 -0.0597 N.pl3 1 <0> -1.0019 3 C2 -1.2389 -0.8049 0.0034 C.3 1 <0> 0.3631 4 H1 -2.1498 -0.2133 0.0953 H 1 <0> 0.1445 5 N2 -1.0993 -1.6740 1.1692 N.pl3 1 <0> -0.7347 6 C3 0.0561 -2.3986 1.4495 C.ar 1 <0> 0.3532 7 C4 -0.0364 -3.5169 2.2766 C.ar 1 <0> -0.1967 8 C5 1.0933 -4.2466 2.5867 C.ar 1 <0> 0.1285 9 C6 2.3261 -3.8723 2.0805 C.ar 1 <0> -0.7304 10 C7 2.4240 -2.7675 1.2544 C.ar 1 <0> 0.1340 11 C8 1.2953 -2.0416 0.9353 C.ar 1 <0> -0.7387 12 S1 1.4193 -0.6539 -0.1601 S.o2 1 <0> 2.6783 13 O1 2.3710 0.2376 0.4045 O.2 1 <0> -0.9342 14 O2 1.5361 -1.1709 -1.4785 O.2 1 <0> -0.9356 15 S2 3.7671 -4.8007 2.4881 S.o2 1 <0> 2.7022 16 O3 3.4474 -6.1668 2.2625 O.2 1 <0> -0.9423 17 O4 4.8596 -4.1579 1.8458 O.2 1 <0> -0.9572 18 N3 4.0118 -4.6348 4.1175 N.pl3 1 <0> -1.2457 19 Cl1 0.9678 -5.6389 3.6160 Cl 1 <0> -0.0162 20 C9 -1.3039 -1.6530 -1.2684 C.3 1 <0> -0.0826 21 Cl2 -2.8198 -2.6291 -1.2632 Cl 1 <0> -0.1454 22 H2 0.7806 2.0111 -0.1016 H 1 <0> 0.0911 23 H3 -0.8079 1.8711 -0.8924 H 1 <0> 0.0753 24 H4 -0.6939 1.8595 0.8838 H 1 <0> 0.0718 25 H5 -1.8498 -1.7504 1.7790 H 1 <0> 0.4238 26 H6 -0.9950 -3.8130 2.6763 H 1 <0> 0.1571 27 H7 3.3848 -2.4728 0.8590 H 1 <0> 0.1652 28 H8 3.4027 -4.0968 4.6471 H 1 <0> 0.4162 29 H9 4.7642 -5.0756 4.5423 H 1 <0> 0.4247 30 H10 -1.2950 -1.0003 -2.1413 H 1 <0> 0.1282 31 H11 -0.4425 -2.3200 -1.3048 H 1 <0> 0.1089 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 12 1 6 2 3 1 7 3 4 1 8 3 5 1 9 3 20 1 10 5 6 1 11 5 25 1 12 6 11 ar 13 6 7 ar 14 7 8 ar 15 7 26 1 16 8 9 ar 17 8 19 1 18 9 10 ar 19 9 15 1 20 10 11 ar 21 10 27 1 22 11 12 1 23 12 13 2 24 12 14 2 25 15 16 2 26 15 17 2 27 15 18 1 28 18 28 1 29 18 29 1 30 20 21 1 31 20 30 1 32 20 31 1 @MOLECULE ZINC53229445 91 96 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1073 1.4302 1.8613 C.3 1 <0> -0.1614 2 C2 -0.0737 -0.0758 1.8164 C.2 1 <0> 0.4507 3 O1 0.9450 -0.6484 1.5094 O.2 1 <0> -0.4830 4 O2 -1.1754 -0.7810 2.1176 O.3 1 <0> -0.3565 5 C3 -1.0717 -2.2048 2.0545 C.3 1 <0> 0.0768 6 H1 -0.1602 -2.4938 1.5312 H 1 <0> 0.1263 7 C4 -1.0856 -2.8079 3.4814 C.3 1 <0> 0.0145 8 H2 -0.1519 -3.3365 3.6733 H 1 <0> 0.1433 9 C5 -2.2792 -3.8009 3.5255 C.3 1 <0> -0.1348 10 C6 -2.4726 -4.1704 2.0511 C.3 1 <0> -0.0783 11 H3 -1.6958 -4.8637 1.7286 H 1 <0> 0.0917 12 C7 -2.2923 -2.7932 1.3542 C.3 1 <0> -0.0639 13 C8 -2.1613 -3.0490 -0.1344 C.3 1 <0> -0.1037 14 C9 -3.4944 -3.6468 -0.6155 C.3 1 <0> -0.1184 15 C10 -3.8390 -4.9208 0.1482 C.3 1 <0> -0.0717 16 H4 -3.0880 -5.6788 -0.0741 H 1 <0> 0.0649 17 C11 -3.8430 -4.7020 1.6751 C.3 1 <0> -0.0697 18 H5 -4.6062 -3.9674 1.9321 H 1 <0> 0.0872 19 C12 -4.1126 -6.0281 2.3874 C.3 1 <0> -0.1109 20 C13 -5.4758 -6.5712 1.9536 C.3 1 <0> -0.1155 21 C14 -5.4778 -6.7976 0.4405 C.3 1 <0> -0.0650 22 H6 -4.7013 -7.5169 0.1802 H 1 <0> 0.0721 23 C15 -5.2090 -5.4396 -0.2900 C.3 1 <0> -0.0307 24 C16 -5.2067 -5.6704 -1.8026 C.3 1 <0> -0.0970 25 C17 -6.5747 -6.1955 -2.2417 C.3 1 <0> 0.0936 26 H7 -6.5720 -6.3597 -3.3193 H 1 <0> 0.0509 27 C18 -6.8689 -7.5152 -1.5256 C.3 1 <0> 0.1088 28 H8 -7.8436 -7.8893 -1.8388 H 1 <0> 0.0558 29 C19 -6.8407 -7.3401 0.0068 C.3 1 <0> -0.1460 30 O3 -5.8617 -8.4727 -1.8583 O.3 1 <0> -0.5666 31 N1 -7.6100 -5.2113 -1.8990 N.3 1 <0> -0.5110 32 C20 -8.9538 -5.7932 -2.0289 C.3 1 <0> 0.0016 33 C21 -9.9966 -4.7551 -1.6060 C.3 1 <0> 0.0650 34 O4 -9.8380 -3.5765 -2.4004 O.3 1 <0> -0.3820 35 C22 -8.5408 -2.9831 -2.2974 C.3 1 <0> 0.0648 36 C23 -7.4832 -4.0032 -2.7272 C.3 1 <0> 0.0144 37 C24 -6.2832 -4.4111 0.0693 C.3 1 <0> -0.1474 38 C25 -3.5159 -1.9146 1.6222 C.3 1 <0> -0.1666 39 N2 -1.2761 -1.7443 4.4766 N.4 1 <0> -0.2511 40 C26 -0.2030 -0.7366 4.3393 C.3 1 <0> -0.0249 41 C27 0.0993 -0.2807 5.7886 C.3 1 <0> -0.1429 42 C28 -0.0572 -1.6093 6.5741 C.3 1 <0> -0.1376 43 C29 -1.2114 -2.3171 5.8337 C.3 1 <0> -0.0166 44 C30 -2.5818 -1.1028 4.2724 C.3 1 <0> 0.0015 45 C31 -2.7229 0.0615 5.2187 C.2 1 <0> -0.2184 46 C32 -3.0001 1.2542 4.7530 C.2 1 <0> -0.1201 47 H9 0.8718 1.8237 1.5882 H 1 <0> 0.1162 48 H10 -0.8555 1.7979 1.1591 H 1 <0> 0.1136 49 H11 -0.3625 1.7580 2.8690 H 1 <0> 0.1024 50 H12 -2.0258 -4.6826 4.1141 H 1 <0> 0.1020 51 H13 -3.1708 -3.3148 3.9215 H 1 <0> 0.0962 52 H14 -1.9655 -2.1121 -0.6559 H 1 <0> 0.0681 53 H15 -1.3507 -3.7538 -0.3196 H 1 <0> 0.0703 54 H16 -4.2883 -2.9152 -0.4654 H 1 <0> 0.0741 55 H17 -3.4193 -3.8772 -1.6782 H 1 <0> 0.0706 56 H18 -3.3353 -6.7460 2.1254 H 1 <0> 0.0630 57 H19 -4.1114 -5.8684 3.4656 H 1 <0> 0.0586 58 H20 -5.6691 -7.5156 2.4624 H 1 <0> 0.0605 59 H21 -6.2527 -5.8526 2.2144 H 1 <0> 0.0652 60 H22 -4.9976 -4.7302 -2.3130 H 1 <0> 0.0632 61 H23 -4.4385 -6.4005 -2.0574 H 1 <0> 0.0740 62 H24 -7.0354 -8.2833 0.5172 H 1 <0> 0.0646 63 H25 -7.6172 -6.6202 0.2653 H 1 <0> 0.0793 64 H26 -5.9849 -9.3351 -1.4386 H 1 <0> 0.3815 65 H27 -9.1269 -6.0816 -3.0657 H 1 <0> 0.0466 66 H28 -9.0337 -6.6713 -1.3880 H 1 <0> 0.0909 67 H29 -10.9967 -5.1624 -1.7548 H 1 <0> 0.0990 68 H30 -9.8570 -4.5065 -0.5540 H 1 <0> 0.0590 69 H31 -8.4880 -2.1088 -2.9461 H 1 <0> 0.0972 70 H32 -8.3588 -2.6830 -1.2654 H 1 <0> 0.0591 71 H33 -6.4897 -3.5747 -2.5961 H 1 <0> 0.0889 72 H34 -7.6329 -4.2630 -3.7752 H 1 <0> 0.0453 73 H35 -6.1905 -3.5449 -0.5858 H 1 <0> 0.0465 74 H36 -7.2698 -4.8573 -0.0557 H 1 <0> 0.1021 75 H37 -6.1547 -4.0983 1.1055 H 1 <0> 0.0338 76 H38 -3.2877 -0.8826 1.3554 H 1 <0> 0.0704 77 H39 -4.3550 -2.2677 1.0228 H 1 <0> 0.0867 78 H40 -3.7767 -1.9674 2.6792 H 1 <0> 0.0577 79 H41 0.6831 -1.1847 3.8898 H 1 <0> 0.1241 80 H42 -0.5483 0.1063 3.7406 H 1 <0> 0.1358 81 H43 1.1152 0.1053 5.8726 H 1 <0> 0.1135 82 H44 -0.6270 0.4595 6.1246 H 1 <0> 0.1031 83 H45 0.8568 -2.2004 6.5175 H 1 <0> 0.0976 84 H46 -0.3275 -1.4140 7.6119 H 1 <0> 0.1122 85 H47 -2.1514 -2.1395 6.3563 H 1 <0> 0.1305 86 H48 -1.0135 -3.3874 5.7754 H 1 <0> 0.1286 87 H49 -2.6550 -0.7468 3.2448 H 1 <0> 0.1618 88 H50 -3.3754 -1.8251 4.4641 H 1 <0> 0.1307 89 H51 -2.5956 -0.0873 6.2808 H 1 <0> 0.1307 90 H52 -3.1274 1.4030 3.6909 H 1 <0> 0.1108 91 H53 -3.1012 2.0886 5.4312 H 1 <0> 0.1220 @BOND 1 1 2 1 2 1 47 1 3 1 48 1 4 1 49 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 12 1 10 5 7 1 11 7 8 1 12 7 9 1 13 7 39 1 14 9 10 1 15 9 50 1 16 9 51 1 17 10 11 1 18 10 17 1 19 10 12 1 20 12 13 1 21 12 38 1 22 13 14 1 23 13 52 1 24 13 53 1 25 14 15 1 26 14 54 1 27 14 55 1 28 15 16 1 29 15 23 1 30 15 17 1 31 17 18 1 32 17 19 1 33 19 20 1 34 19 56 1 35 19 57 1 36 20 21 1 37 20 58 1 38 20 59 1 39 21 22 1 40 21 29 1 41 21 23 1 42 23 24 1 43 23 37 1 44 24 25 1 45 24 60 1 46 24 61 1 47 25 26 1 48 25 27 1 49 25 31 1 50 27 28 1 51 27 29 1 52 27 30 1 53 29 62 1 54 29 63 1 55 30 64 1 56 31 36 1 57 31 32 1 58 32 33 1 59 32 65 1 60 32 66 1 61 33 34 1 62 33 67 1 63 33 68 1 64 34 35 1 65 35 36 1 66 35 69 1 67 35 70 1 68 36 71 1 69 36 72 1 70 37 73 1 71 37 74 1 72 37 75 1 73 38 76 1 74 38 77 1 75 38 78 1 76 39 43 1 77 39 40 1 78 39 44 1 79 40 41 1 80 40 79 1 81 40 80 1 82 41 42 1 83 41 81 1 84 41 82 1 85 42 43 1 86 42 83 1 87 42 84 1 88 43 85 1 89 43 86 1 90 44 45 1 91 44 87 1 92 44 88 1 93 45 46 2 94 45 89 1 95 46 90 1 96 46 91 1 @MOLECULE ZINC39949130 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1560 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1304 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1443 4 H1 0.2852 -0.0874 2.1360 H 1 <0> 0.1076 5 C4 0.6554 -2.0374 1.2986 C.3 1 <0> 0.0641 6 O1 1.1482 -2.5885 0.0757 O.3 1 <0> -0.5674 7 N1 2.1476 -0.1038 1.1716 N.am 1 <0> -0.6906 8 C5 2.8685 0.0265 2.3029 C.2 1 <0> 0.5195 9 O2 2.3536 -0.1931 3.3788 O.2 1 <0> -0.5507 10 C6 4.3144 0.4453 2.2310 C.3 1 <0> -0.1069 11 H2 4.3889 1.4250 1.7591 H 1 <0> 0.1544 12 C7 4.9006 0.5082 3.6386 C.3 1 <0> 0.0074 13 N2 5.0505 -0.8080 4.2477 N.4 1 <0> -0.3696 14 C8 4.5926 -1.9025 3.3886 C.3 1 <0> 0.0542 15 H3 3.5120 -1.8181 3.2725 H 1 <0> 0.1590 16 C9 4.9030 -3.2401 4.0694 C.3 1 <0> -0.1074 17 C10 4.7132 -4.3878 3.0801 C.3 1 <0> -0.0885 18 H4 3.6899 -4.4234 2.7062 H 1 <0> 0.1338 19 C11 5.1694 -5.7408 3.5607 C.2 1 <0> 0.1486 20 N3 6.1114 -6.1586 2.7637 N.2 1 <0> -0.4515 21 C12 6.4670 -5.2686 1.8099 C.ar 1 <0> 0.0653 22 C13 5.6976 -4.1013 1.9780 C.ar 1 <0> -0.1460 23 C14 5.9309 -2.8659 1.3876 C.ar 1 <0> -0.0368 24 C15 6.8477 -2.8627 0.3477 C.ar 1 <0> -0.0774 25 C16 7.5179 -4.0343 0.0224 C.ar 1 <0> -0.1110 26 C17 7.3894 -5.2654 0.7532 C.ar 1 <0> -0.0438 27 C18 5.2323 -1.7615 2.0235 C.2 1 <0> -0.0808 28 C19 5.1011 -0.5724 1.4217 C.2 1 <0> -0.1167 29 C20 4.2814 -0.8381 5.4989 C.3 1 <0> -0.0597 30 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0515 31 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0646 32 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0569 33 H8 -1.0205 -0.3814 0.0098 H 1 <0> 0.0846 34 H9 0.5123 -0.3556 -0.8948 H 1 <0> 0.0810 35 H10 1.2561 -2.4045 2.1308 H 1 <0> 0.0427 36 H11 -0.3829 -2.3373 1.4399 H 1 <0> 0.0633 37 H12 1.1231 -3.5546 0.0414 H 1 <0> 0.3844 38 H13 2.5595 0.0718 0.3111 H 1 <0> 0.4112 39 H14 5.8787 0.9869 3.5910 H 1 <0> 0.1416 40 H15 4.2456 1.1132 4.2655 H 1 <0> 0.1469 41 H16 5.9338 -3.2349 4.4237 H 1 <0> 0.0916 42 H17 4.2319 -3.3787 4.9170 H 1 <0> 0.1070 43 H18 4.7828 -6.2721 4.4178 H 1 <0> 0.2007 44 H19 7.0390 -1.9553 -0.2057 H 1 <0> 0.1367 45 H20 8.1946 -4.0160 -0.8191 H 1 <0> 0.1385 46 H21 7.9442 -6.1538 0.4896 H 1 <0> 0.1507 47 H22 5.5185 -0.3529 0.4501 H 1 <0> 0.1651 48 H23 3.2300 -0.6472 5.2838 H 1 <0> 0.1431 49 H24 4.3847 -1.8178 5.9654 H 1 <0> 0.1219 50 H25 4.6587 -0.0717 6.1759 H 1 <0> 0.1266 51 H26 6.0246 -0.9542 4.4662 H 1 <0> 0.4225 @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 5 1 10 3 7 1 11 5 6 1 12 5 35 1 13 5 36 1 14 6 37 1 15 7 8 am 16 7 38 1 17 8 9 2 18 8 10 1 19 10 11 1 20 10 28 1 21 10 12 1 22 12 13 1 23 12 39 1 24 12 40 1 25 13 14 1 26 13 29 1 27 13 51 1 28 14 15 1 29 14 27 1 30 14 16 1 31 16 17 1 32 16 41 1 33 16 42 1 34 17 18 1 35 17 22 1 36 17 19 1 37 19 20 2 38 19 43 1 39 20 21 1 40 21 26 ar 41 21 22 ar 42 22 23 ar 43 23 24 ar 44 23 27 1 45 24 25 ar 46 24 44 1 47 25 26 ar 48 25 45 1 49 26 46 1 50 27 28 2 51 28 47 1 52 29 48 1 53 29 49 1 54 29 50 1 @MOLECULE ZINC00897225 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3895 0.0097 C.ar 1 <0> -0.1609 2 C2 1.1657 2.0999 0.0022 C.ar 1 <0> -0.0057 3 C3 2.3780 1.4353 -0.0159 C.ar 1 <0> -0.7004 4 C4 2.4050 0.0521 -0.0345 C.ar 1 <0> 0.1258 5 C5 1.2251 -0.6611 -0.0298 C.ar 1 <0> -0.7218 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.3436 7 N1 -1.2074 -0.6921 0.0496 N.pl3 1 <0> -0.7437 8 C7 -1.3613 -2.0764 -0.3910 C.3 1 <0> 0.3364 9 N2 -0.3067 -2.8947 0.2410 N.pl3 1 <0> -1.1208 10 S1 1.2639 -2.4277 -0.0730 S.o2 1 <0> 2.6922 11 O1 1.5500 -2.8040 -1.4130 O.2 1 <0> -0.9365 12 O2 2.0511 -2.8528 1.0310 O.2 1 <0> -0.9365 13 S2 3.8853 2.3480 -0.0157 S.o2 1 <0> 2.6875 14 O3 3.7767 3.3113 1.0233 O.2 1 <0> -0.9370 15 O4 4.9375 1.3942 -0.0634 O.2 1 <0> -0.9519 16 N3 3.9467 3.1920 -1.4392 N.pl3 1 <0> -1.2452 17 C8 1.1360 3.6065 0.0133 C.3 1 <0> 0.4767 18 F1 -0.1919 4.0467 0.0305 F 1 <0> -0.1654 19 F2 1.7982 4.0776 1.1520 F 1 <0> -0.1265 20 F3 1.7740 4.0940 -1.1324 F 1 <0> -0.1654 21 H1 -0.9603 1.9150 0.0260 H 1 <0> 0.1610 22 H2 3.3507 -0.4691 -0.0532 H 1 <0> 0.1683 23 H3 -1.9874 -0.2289 0.3930 H 1 <0> 0.4211 24 H4 -2.3412 -2.4484 -0.0920 H 1 <0> 0.1274 25 H5 -1.2634 -2.1279 -1.4754 H 1 <0> 0.1012 26 H6 -0.5146 -3.6569 0.8039 H 1 <0> 0.4332 27 H7 3.2221 3.1163 -2.0796 H 1 <0> 0.4185 28 H8 4.7072 3.7622 -1.6325 H 1 <0> 0.4246 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 22 1 10 5 10 1 11 5 6 ar 12 6 7 1 13 7 8 1 14 7 23 1 15 8 9 1 16 8 24 1 17 8 25 1 18 9 10 1 19 9 26 1 20 10 11 2 21 10 12 2 22 13 14 2 23 13 15 2 24 13 16 1 25 16 27 1 26 16 28 1 27 17 18 1 28 17 19 1 29 17 20 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 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 ZINC02011568 46 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3795 0.0096 C.ar 1 <0> -0.0788 2 C2 1.1652 2.0958 0.0022 C.ar 1 <0> -0.1249 3 C3 2.3799 1.4302 -0.0132 C.ar 1 <0> -0.0574 4 C4 2.4038 0.0485 -0.0206 C.ar 1 <0> -0.1477 5 C5 1.2121 -0.6805 -0.0125 C.ar 1 <0> 0.1786 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1451 7 N1 1.2386 -2.0792 -0.0168 N.pl3 1 <0> -0.5813 8 C7 2.2017 -2.8020 0.6953 C.ar 1 <0> 0.1777 9 C8 1.8596 -3.9859 1.3302 C.ar 1 <0> -0.1614 10 C9 2.8171 -4.6952 2.0337 C.ar 1 <0> -0.0820 11 C10 4.1169 -4.2316 2.1091 C.ar 1 <0> -0.1276 12 C11 4.4699 -3.0499 1.4783 C.ar 1 <0> -0.0555 13 C12 3.5171 -2.3380 0.7747 C.ar 1 <0> -0.1488 14 S1 3.9364 -0.8283 -0.0398 S.3 1 <0> 0.0099 15 C13 0.2287 -2.8078 -0.7884 C.3 1 <0> 0.1227 16 C14 0.7437 -3.0415 -2.2101 C.3 1 <0> -0.1185 17 H1 1.0270 -2.0886 -2.6572 H 1 <0> 0.1117 18 C15 1.9594 -3.9702 -2.1689 C.3 1 <0> -0.0076 19 N2 1.6891 -5.1847 -2.9419 N.4 1 <0> -0.3743 20 C16 0.5572 -5.9182 -2.3708 C.3 1 <0> -0.0083 21 C17 -0.7050 -5.0543 -2.4186 C.3 1 <0> -0.1423 22 C18 -0.3564 -3.6986 -3.0539 C.3 1 <0> -0.0928 23 C19 0.2006 -3.9542 -4.4607 C.3 1 <0> -0.1351 24 C20 1.4351 -4.8560 -4.3466 C.3 1 <0> -0.0074 25 H2 -0.9611 1.9031 0.0260 H 1 <0> 0.1346 26 H3 1.1417 3.1755 0.0080 H 1 <0> 0.1364 27 H4 3.3043 1.9887 -0.0197 H 1 <0> 0.1375 28 H5 -0.9257 -0.5569 0.0074 H 1 <0> 0.1291 29 H6 0.8459 -4.3544 1.2761 H 1 <0> 0.1286 30 H7 2.5469 -5.6169 2.5275 H 1 <0> 0.1338 31 H8 4.8581 -4.7910 2.6605 H 1 <0> 0.1363 32 H9 5.4852 -2.6864 1.5365 H 1 <0> 0.1386 33 H10 0.0297 -3.7676 -0.3117 H 1 <0> 0.0881 34 H11 -0.6908 -2.2235 -0.8266 H 1 <0> 0.0994 35 H12 2.8219 -3.4559 -2.5929 H 1 <0> 0.1310 36 H13 2.1736 -4.2399 -1.1347 H 1 <0> 0.1300 37 H14 0.3923 -6.8313 -2.9427 H 1 <0> 0.1320 38 H15 0.7793 -6.1771 -1.3355 H 1 <0> 0.1274 39 H16 -1.4666 -5.5529 -3.0181 H 1 <0> 0.1040 40 H17 -1.0788 -4.8973 -1.4067 H 1 <0> 0.0994 41 H18 -1.2372 -3.0577 -3.0914 H 1 <0> 0.1203 42 H19 -0.5577 -4.4460 -5.0700 H 1 <0> 0.1031 43 H20 0.4825 -3.0066 -4.9196 H 1 <0> 0.1003 44 H21 2.3002 -4.3365 -4.7587 H 1 <0> 0.1291 45 H22 1.2657 -5.7748 -4.9081 H 1 <0> 0.1309 46 H23 2.5023 -5.7803 -2.8955 H 1 <0> 0.4262 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 27 1 8 4 14 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 28 1 13 7 8 1 14 7 15 1 15 8 13 ar 16 8 9 ar 17 9 10 ar 18 9 29 1 19 10 11 ar 20 10 30 1 21 11 12 ar 22 11 31 1 23 12 13 ar 24 12 32 1 25 13 14 1 26 15 16 1 27 15 33 1 28 15 34 1 29 16 17 1 30 16 22 1 31 16 18 1 32 18 19 1 33 18 35 1 34 18 36 1 35 19 24 1 36 19 20 1 37 19 46 1 38 20 21 1 39 20 37 1 40 20 38 1 41 21 22 1 42 21 39 1 43 21 40 1 44 22 23 1 45 22 41 1 46 23 24 1 47 23 42 1 48 23 43 1 49 24 44 1 50 24 45 1 @MOLECULE ZINC00897222 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.1857 -4.4503 -2.0275 C.ar 1 <0> -0.1161 2 C2 2.1323 -3.8808 -1.3369 C.ar 1 <0> -0.1163 3 C3 2.3024 -2.6695 -0.6928 C.ar 1 <0> -0.1139 4 C4 3.5260 -2.0281 -0.7389 C.ar 1 <0> -0.0853 5 C5 4.5797 -2.5980 -1.4287 C.ar 1 <0> -0.1091 6 C6 4.4092 -3.8086 -2.0740 C.ar 1 <0> -0.1159 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.1238 8 C8 4.0508 -0.9540 1.4337 C.3 1 <0> 0.3746 9 H1 3.2893 -1.5918 1.8826 H 1 <0> 0.1366 10 N1 5.3553 -1.6039 1.5332 N.pl3 1 <0> -0.7320 11 C9 6.5546 -0.9619 1.2366 C.ar 1 <0> 0.3476 12 C10 7.6688 -1.7350 0.9131 C.ar 1 <0> -0.1606 13 C11 8.8753 -1.1297 0.6307 C.ar 1 <0> -0.0050 14 C12 8.9898 0.2481 0.6676 C.ar 1 <0> -0.7014 15 C13 7.8875 1.0224 0.9815 C.ar 1 <0> 0.1272 16 C14 6.6771 0.4208 1.2561 C.ar 1 <0> -0.7238 17 S1 5.2616 1.4157 1.6177 S.o2 1 <0> 2.6858 18 O1 5.6041 2.2385 2.7244 O.2 1 <0> -0.9378 19 O2 4.7979 1.9427 0.3821 O.2 1 <0> -0.9327 20 N2 4.1045 0.3349 2.1529 N.pl3 1 <0> -1.1131 21 S2 10.5365 1.0154 0.3160 S.o2 1 <0> 2.6871 22 O3 11.0134 0.4341 -0.8898 O.2 1 <0> -0.9370 23 O4 10.3378 2.4150 0.4604 O.2 1 <0> -0.9523 24 N3 11.5908 0.5613 1.5096 N.pl3 1 <0> -1.2450 25 C15 10.0741 -1.9731 0.2809 C.3 1 <0> 0.4766 26 F1 9.7169 -3.3255 0.3083 F 1 <0> -0.1655 27 F2 10.5240 -1.6356 -1.0001 F 1 <0> -0.1269 28 F3 11.0944 -1.7413 1.2096 F 1 <0> -0.1656 29 H2 3.0541 -5.3988 -2.5269 H 1 <0> 0.1234 30 H3 1.1763 -4.3820 -1.3009 H 1 <0> 0.1244 31 H4 1.4792 -2.2242 -0.1539 H 1 <0> 0.1248 32 H5 5.5356 -2.0967 -1.4650 H 1 <0> 0.1182 33 H6 5.2323 -4.2537 -2.6132 H 1 <0> 0.1239 34 H7 4.5237 -0.1555 -0.5104 H 1 <0> 0.0912 35 H8 2.7906 -0.1274 -0.1056 H 1 <0> 0.1102 36 H9 5.3877 -2.5298 1.8207 H 1 <0> 0.4219 37 H10 7.5869 -2.8115 0.8839 H 1 <0> 0.1607 38 H11 7.9746 2.0985 1.0119 H 1 <0> 0.1674 39 H12 3.5073 0.5387 2.8896 H 1 <0> 0.4344 40 H13 11.2932 -0.0258 2.2220 H 1 <0> 0.4182 41 H14 12.5060 0.8825 1.4963 H 1 <0> 0.4245 @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 34 1 15 7 35 1 16 8 9 1 17 8 20 1 18 8 10 1 19 10 11 1 20 10 36 1 21 11 16 ar 22 11 12 ar 23 12 13 ar 24 12 37 1 25 13 14 ar 26 13 25 1 27 14 15 ar 28 14 21 1 29 15 16 ar 30 15 38 1 31 16 17 1 32 17 18 2 33 17 19 2 34 17 20 1 35 20 39 1 36 21 22 2 37 21 23 2 38 21 24 1 39 24 40 1 40 24 41 1 41 25 26 1 42 25 27 1 43 25 28 1 @MOLECULE ZINC01540228 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4170 1.4732 0.0360 C.3 1 <0> -0.0850 2 C2 0.1935 -0.0170 0.0132 C.2 1 <0> -0.1034 3 C3 0.1739 -0.8345 -1.0823 C.2 1 <0> 0.0475 4 N1 -0.0613 -2.1006 -0.6256 N.pl3 1 <0> -0.2296 5 N2 -0.1813 -2.0898 0.6532 N.2 1 <0> -0.2348 6 C4 -0.0338 -0.8645 1.1195 C.2 1 <0> -0.0016 7 C5 -0.0985 -0.4542 2.5368 C.2 1 <0> 0.6243 8 O1 0.0512 0.7138 2.8390 O.2 1 <0> -0.4953 9 N3 -0.3236 -1.3747 3.4952 N.am 1 <0> -0.5719 10 N4 -0.3835 -0.9953 4.8060 N.3 1 <0> -0.2924 11 C6 0.7092 -1.5991 5.5791 C.3 1 <0> 0.0381 12 C7 0.6976 -1.0401 7.0037 C.3 1 <0> -0.1138 13 C8 -0.6503 -1.3540 7.6589 C.3 1 <0> -0.1252 14 C9 -1.7740 -0.7554 6.8084 C.3 1 <0> -0.1137 15 C10 -1.6907 -1.3226 5.3895 C.3 1 <0> 0.0385 16 C11 -0.1580 -3.2413 -1.4326 C.ar 1 <0> 0.1383 17 C12 -0.9653 -3.2277 -2.5625 C.ar 1 <0> -0.0784 18 C13 -1.0587 -4.3534 -3.3568 C.ar 1 <0> -0.0881 19 C14 -0.3490 -5.4954 -3.0279 C.ar 1 <0> -0.0132 20 C15 0.4560 -5.5128 -1.9027 C.ar 1 <0> -0.0912 21 C16 0.5581 -4.3870 -1.1074 C.ar 1 <0> -0.0121 22 Cl1 1.5741 -4.4064 0.3001 Cl 1 <0> -0.0235 23 Cl2 -0.4696 -6.9086 -4.0289 Cl 1 <0> -0.0385 24 C17 0.3696 -0.4268 -2.4910 C.ar 1 <0> -0.0243 25 C18 -0.4173 0.5843 -3.0431 C.ar 1 <0> -0.0792 26 C19 -0.2304 0.9603 -4.3572 C.ar 1 <0> -0.1055 27 C20 0.7359 0.3363 -5.1279 C.ar 1 <0> -0.0237 28 C21 1.5198 -0.6678 -4.5852 C.ar 1 <0> -0.1047 29 C22 1.3457 -1.0481 -3.2706 C.ar 1 <0> -0.0846 30 Cl3 0.9651 0.8142 -6.7810 Cl 1 <0> -0.0608 31 H1 1.4830 1.6792 0.1325 H 1 <0> 0.0742 32 H2 0.0448 1.9106 -0.8905 H 1 <0> 0.0668 33 H3 -0.1151 1.9075 0.8823 H 1 <0> 0.0894 34 H4 -0.4431 -2.3066 3.2541 H 1 <0> 0.3863 35 H5 0.5763 -2.6805 5.6122 H 1 <0> 0.0400 36 H6 1.6623 -1.3649 5.1049 H 1 <0> 0.0813 37 H7 1.4991 -1.5002 7.5817 H 1 <0> 0.0737 38 H8 0.8443 0.0395 6.9722 H 1 <0> 0.0774 39 H9 -0.7801 -2.4342 7.7259 H 1 <0> 0.0604 40 H10 -0.6793 -0.9200 8.6584 H 1 <0> 0.0702 41 H11 -2.7384 -1.0119 7.2468 H 1 <0> 0.0741 42 H12 -1.6662 0.3287 6.7738 H 1 <0> 0.0774 43 H13 -2.4808 -0.8875 4.7774 H 1 <0> 0.0821 44 H14 -1.8124 -2.4053 5.4234 H 1 <0> 0.0406 45 H15 -1.5200 -2.3374 -2.8196 H 1 <0> 0.1511 46 H16 -1.6865 -4.3429 -4.2355 H 1 <0> 0.1550 47 H17 1.0081 -6.4054 -1.6480 H 1 <0> 0.1575 48 H18 -1.1716 1.0715 -2.4430 H 1 <0> 0.1405 49 H19 -0.8392 1.7427 -4.7858 H 1 <0> 0.1417 50 H20 2.2721 -1.1511 -5.1910 H 1 <0> 0.1392 51 H21 1.9607 -1.8283 -2.8471 H 1 <0> 0.1290 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 24 1 9 4 5 1 10 4 16 1 11 5 6 2 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 34 1 17 10 15 1 18 10 11 1 19 11 12 1 20 11 35 1 21 11 36 1 22 12 13 1 23 12 37 1 24 12 38 1 25 13 14 1 26 13 39 1 27 13 40 1 28 14 15 1 29 14 41 1 30 14 42 1 31 15 43 1 32 15 44 1 33 16 21 ar 34 16 17 ar 35 17 18 ar 36 17 45 1 37 18 19 ar 38 18 46 1 39 19 20 ar 40 19 23 1 41 20 21 ar 42 20 47 1 43 21 22 1 44 24 29 ar 45 24 25 ar 46 25 26 ar 47 25 48 1 48 26 27 ar 49 26 49 1 50 27 28 ar 51 27 30 1 52 28 29 ar 53 28 50 1 54 29 51 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 ZINC06845076 96 97 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.6817 -2.0489 -3.9388 C.3 1 <0> -0.1255 2 C2 -1.4542 -1.7314 -3.1242 C.2 1 <0> -0.1068 3 C3 -1.4612 -0.6331 -2.3874 C.2 1 <0> -0.0979 4 C4 -0.3050 -0.1934 -1.5370 C.3 1 <0> -0.0180 5 C5 0.6574 -1.3615 -1.3122 C.3 1 <0> -0.1103 6 C6 0.9740 -2.0004 -2.6698 C.3 1 <0> -0.1225 7 C7 -0.2949 -2.6826 -3.1902 C.3 1 <0> -0.0825 8 C8 -0.8276 0.3004 -0.1865 C.3 1 <0> -0.1385 9 C9 0.4360 0.9466 -2.2385 C.3 1 <0> -0.1391 10 C10 -2.6259 0.1747 -2.4020 C.2 1 <0> -0.0922 11 C11 -3.8226 -0.3515 -2.0298 C.2 1 <0> -0.1226 12 C12 -4.9661 0.4647 -1.9858 C.2 1 <0> -0.0745 13 C13 -6.1681 -0.0638 -1.6120 C.2 1 <0> -0.1295 14 C14 -7.3081 0.7500 -1.5681 C.2 1 <0> -0.1148 15 C15 -8.5208 0.2167 -1.1909 C.2 1 <0> -0.1177 16 C16 -9.6593 1.0294 -1.1471 C.2 1 <0> -0.0825 17 C17 -10.8731 0.4957 -0.7696 C.2 1 <0> -0.1241 18 C18 -12.0110 1.3080 -0.7258 C.2 1 <0> -0.1181 19 C19 -13.2251 0.7741 -0.3482 C.2 1 <0> -0.1187 20 C20 -14.3630 1.5863 -0.3044 C.2 1 <0> -0.1236 21 C21 -15.5768 1.0526 0.0731 C.2 1 <0> -0.0830 22 C22 -16.7153 1.8653 0.1170 C.2 1 <0> -0.1170 23 C23 -17.9280 1.3321 0.4941 C.2 1 <0> -0.1156 24 C24 -19.0681 2.1459 0.5380 C.2 1 <0> -0.1280 25 C25 -20.2700 1.6173 0.9118 C.2 1 <0> -0.0762 26 C26 -21.4135 2.4336 0.9558 C.2 1 <0> -0.1196 27 C27 -22.6102 1.9074 1.3280 C.2 1 <0> -0.0959 28 C28 -23.7764 2.7129 1.3057 C.2 1 <0> -0.0969 29 C29 -23.7863 3.8167 2.0342 C.2 1 <0> -0.1072 30 C30 -24.9561 4.7544 2.1094 C.3 1 <0> -0.0825 31 C31 -25.9130 4.4969 0.9436 C.3 1 <0> -0.1227 32 C32 -26.2081 2.9935 0.8782 C.3 1 <0> -0.1105 33 C33 -24.9281 2.2681 0.4520 C.3 1 <0> -0.0176 34 C34 -24.6244 2.5838 -1.0140 C.3 1 <0> -0.1378 35 C35 -25.1257 0.7595 0.6127 C.3 1 <0> -0.1419 36 C36 -22.5540 4.1518 2.8342 C.3 1 <0> -0.1256 37 C37 -20.3708 0.1588 1.2773 C.3 1 <0> -0.1280 38 C38 -15.6776 -0.4059 0.4386 C.3 1 <0> -0.1267 39 C39 -9.5585 2.4880 -1.5125 C.3 1 <0> -0.1267 40 C40 -4.8653 1.9233 -2.3512 C.3 1 <0> -0.1279 41 H1 -2.4970 -2.9370 -4.5431 H 1 <0> 0.0570 42 H2 -3.5234 -2.2324 -3.2710 H 1 <0> 0.0709 43 H3 -2.9125 -1.2069 -4.5914 H 1 <0> 0.0656 44 H4 1.5773 -0.9953 -0.8564 H 1 <0> 0.0661 45 H5 0.1910 -2.0998 -0.6599 H 1 <0> 0.0643 46 H6 1.2940 -1.2300 -3.3713 H 1 <0> 0.0677 47 H7 1.7641 -2.7417 -2.5503 H 1 <0> 0.0652 48 H8 -0.5128 -3.5606 -2.5821 H 1 <0> 0.0745 49 H9 -0.1390 -2.9911 -4.2240 H 1 <0> 0.0715 50 H10 -1.2900 -0.5286 0.3493 H 1 <0> 0.0544 51 H11 0.0008 0.6958 0.4012 H 1 <0> 0.0558 52 H12 -1.5661 1.0857 -0.3478 H 1 <0> 0.0573 53 H13 -0.2449 1.7843 -2.3889 H 1 <0> 0.0543 54 H14 1.2761 1.2672 -1.6224 H 1 <0> 0.0573 55 H15 0.8049 0.6003 -3.2040 H 1 <0> 0.0574 56 H16 -2.5625 1.2083 -2.7088 H 1 <0> 0.1184 57 H17 -3.8948 -1.3968 -1.7679 H 1 <0> 0.1167 58 H18 -6.2403 -1.1091 -1.3501 H 1 <0> 0.1137 59 H19 -7.2359 1.7952 -1.8300 H 1 <0> 0.1220 60 H20 -8.5930 -0.8285 -0.9290 H 1 <0> 0.1153 61 H21 -10.9453 -0.5496 -0.5077 H 1 <0> 0.1149 62 H22 -11.9388 2.3532 -0.9877 H 1 <0> 0.1173 63 H23 -13.2973 -0.2712 -0.0863 H 1 <0> 0.1173 64 H24 -14.2908 2.6316 -0.5663 H 1 <0> 0.1149 65 H25 -16.6431 2.9106 -0.1450 H 1 <0> 0.1153 66 H26 -18.0002 0.2868 0.7560 H 1 <0> 0.1221 67 H27 -18.9958 3.1911 0.2761 H 1 <0> 0.1138 68 H28 -21.3413 3.4788 0.6939 H 1 <0> 0.1153 69 H29 -22.6725 0.8755 1.6408 H 1 <0> 0.1203 70 H30 -25.4834 4.5996 3.0507 H 1 <0> 0.0738 71 H31 -24.5983 5.7829 2.0628 H 1 <0> 0.0718 72 H32 -26.8412 5.0455 1.1038 H 1 <0> 0.0653 73 H33 -25.4497 4.8200 0.0114 H 1 <0> 0.0671 74 H34 -26.5247 2.6394 1.8593 H 1 <0> 0.0650 75 H35 -26.9945 2.8062 0.1470 H 1 <0> 0.0658 76 H36 -23.7200 2.0573 -1.3192 H 1 <0> 0.0559 77 H37 -25.4597 2.2615 -1.6356 H 1 <0> 0.0566 78 H38 -24.4770 3.6573 -1.1315 H 1 <0> 0.0564 79 H39 -25.4121 0.5380 1.6408 H 1 <0> 0.0554 80 H40 -25.9107 0.4217 -0.0639 H 1 <0> 0.0569 81 H41 -24.1951 0.2438 0.3757 H 1 <0> 0.0573 82 H42 -21.8962 4.7859 2.2398 H 1 <0> 0.0656 83 H43 -22.8432 4.6793 3.7432 H 1 <0> 0.0579 84 H44 -22.0312 3.2325 3.0983 H 1 <0> 0.0698 85 H45 -20.1921 0.0388 2.3458 H 1 <0> 0.0713 86 H46 -21.3671 -0.2092 1.0320 H 1 <0> 0.0676 87 H47 -19.6263 -0.4081 0.7184 H 1 <0> 0.0686 88 H48 -15.4988 -0.5259 1.5071 H 1 <0> 0.0712 89 H49 -16.6738 -0.7739 0.1933 H 1 <0> 0.0670 90 H50 -14.9330 -0.9728 -0.1203 H 1 <0> 0.0691 91 H51 -9.7373 2.6080 -2.5811 H 1 <0> 0.0712 92 H52 -10.3031 3.0549 -0.9537 H 1 <0> 0.0691 93 H53 -8.5623 2.8560 -1.2672 H 1 <0> 0.0670 94 H54 -5.0440 2.0433 -3.4198 H 1 <0> 0.0713 95 H55 -5.6098 2.4902 -1.7924 H 1 <0> 0.0685 96 H56 -3.8690 2.2913 -2.1059 H 1 <0> 0.0676 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 44 1 14 5 45 1 15 6 7 1 16 6 46 1 17 6 47 1 18 7 48 1 19 7 49 1 20 8 50 1 21 8 51 1 22 8 52 1 23 9 53 1 24 9 54 1 25 9 55 1 26 10 11 2 27 10 56 1 28 11 12 1 29 11 57 1 30 12 13 2 31 12 40 1 32 13 14 1 33 13 58 1 34 14 15 2 35 14 59 1 36 15 16 1 37 15 60 1 38 16 17 2 39 16 39 1 40 17 18 1 41 17 61 1 42 18 19 2 43 18 62 1 44 19 20 1 45 19 63 1 46 20 21 2 47 20 64 1 48 21 22 1 49 21 38 1 50 22 23 2 51 22 65 1 52 23 24 1 53 23 66 1 54 24 25 2 55 24 67 1 56 25 26 1 57 25 37 1 58 26 27 2 59 26 68 1 60 27 28 1 61 27 69 1 62 28 33 1 63 28 29 2 64 29 30 1 65 29 36 1 66 30 31 1 67 30 70 1 68 30 71 1 69 31 32 1 70 31 72 1 71 31 73 1 72 32 33 1 73 32 74 1 74 32 75 1 75 33 34 1 76 33 35 1 77 34 76 1 78 34 77 1 79 34 78 1 80 35 79 1 81 35 80 1 82 35 81 1 83 36 82 1 84 36 83 1 85 36 84 1 86 37 85 1 87 37 86 1 88 37 87 1 89 38 88 1 90 38 89 1 91 38 90 1 92 39 91 1 93 39 92 1 94 39 93 1 95 40 94 1 96 40 95 1 97 40 96 1 @MOLECULE ZINC12495062 56 57 0 0 0 SMALL USER_CHARGES (5E)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[d]furan-2-ylidene]pentanoic acid @ATOM 1 C1 -2.0188 6.4286 -13.4386 C.3 1 <0> -0.1538 2 C2 -3.0628 6.2617 -12.3327 C.3 1 <0> -0.1254 3 C3 -2.4171 6.5449 -10.9748 C.3 1 <0> -0.1215 4 C4 -3.4612 6.3781 -9.8689 C.3 1 <0> -0.1166 5 C5 -2.8154 6.6613 -8.5110 C.3 1 <0> -0.1461 6 C6 -3.8595 6.4944 -7.4051 C.3 1 <0> 0.1359 7 H1 -4.3076 5.5033 -7.4750 H 1 <0> 0.1082 8 C7 -3.1969 6.6525 -6.0608 C.2 1 <0> -0.1881 9 C8 -3.6517 7.5350 -5.2062 C.2 1 <0> -0.1407 10 C9 -2.9891 7.6931 -3.8619 C.3 1 <0> -0.0482 11 H2 -2.1420 7.0120 -3.7807 H 1 <0> 0.0948 12 C10 -2.5144 9.1588 -3.6522 C.3 1 <0> 0.1142 13 H3 -2.7386 9.7441 -4.5440 H 1 <0> 0.0578 14 C11 -3.2967 9.7140 -2.4466 C.3 1 <0> -0.1524 15 C12 -3.7076 8.4670 -1.6336 C.3 1 <0> 0.0747 16 H4 -4.5417 8.6341 -0.9522 H 1 <0> 0.0935 17 C13 -4.0028 7.4040 -2.7412 C.3 1 <0> -0.1155 18 H5 -5.0380 7.3989 -3.0825 H 1 <0> 0.1054 19 C14 -3.5826 6.1033 -2.0147 C.3 1 <0> -0.1128 20 C15 -2.6898 6.5786 -0.8838 C.2 1 <0> 0.0349 21 C16 -2.1522 5.8138 0.0439 C.2 1 <0> -0.1825 22 C17 -2.4074 4.3285 0.0370 C.3 1 <0> -0.0744 23 C18 -1.0722 3.5816 0.0266 C.3 1 <0> -0.0935 24 C19 -1.3313 2.0738 0.0196 C.3 1 <0> -0.1580 25 C20 -0.0161 1.3381 0.0094 C.2 1 <0> 0.4572 26 O1 1.0219 1.9564 0.0028 O.co2 1 <0> -0.6412 27 O2 -2.5419 7.9286 -0.9842 O.3 1 <0> -0.3015 28 O3 -1.1114 9.1943 -3.3831 O.3 1 <0> -0.5532 29 O4 -4.8754 7.4881 -7.5552 O.3 1 <0> -0.5583 30 H6 -1.6346 7.4485 -13.4246 H 1 <0> 0.0526 31 H7 -1.1993 5.7293 -13.2731 H 1 <0> 0.0537 32 H8 -2.4788 6.2268 -14.4060 H 1 <0> 0.0524 33 H9 -3.4471 5.2418 -12.3466 H 1 <0> 0.0608 34 H10 -3.8824 6.9610 -12.4982 H 1 <0> 0.0599 35 H11 -2.0329 7.5649 -10.9609 H 1 <0> 0.0595 36 H12 -1.5976 5.8456 -10.8093 H 1 <0> 0.0613 37 H13 -3.8454 5.3582 -9.8828 H 1 <0> 0.0617 38 H14 -4.2807 7.0774 -10.0344 H 1 <0> 0.0671 39 H15 -2.4312 7.6812 -8.4971 H 1 <0> 0.0655 40 H16 -1.9959 5.9620 -8.3455 H 1 <0> 0.0744 41 H17 -2.3472 6.0382 -5.8021 H 1 <0> 0.1184 42 H18 -4.5014 8.1493 -5.4650 H 1 <0> 0.1184 43 H19 -4.1808 10.2548 -2.7845 H 1 <0> 0.0877 44 H20 -2.6592 10.3643 -1.8476 H 1 <0> 0.0835 45 H21 -3.0282 5.4515 -2.6899 H 1 <0> 0.0887 46 H22 -4.4577 5.5880 -1.6189 H 1 <0> 0.0840 47 H23 -1.5284 6.2509 0.8095 H 1 <0> 0.1167 48 H24 -2.9796 4.0623 -0.8517 H 1 <0> 0.0603 49 H25 -2.9712 4.0526 0.9282 H 1 <0> 0.0691 50 H26 -0.5000 3.8479 0.9153 H 1 <0> 0.0610 51 H27 -0.5085 3.8575 -0.8646 H 1 <0> 0.0597 52 H28 -1.9035 1.8075 -0.8691 H 1 <0> 0.0611 53 H29 -1.8950 1.7979 0.9108 H 1 <0> 0.0622 54 H30 -0.7624 10.0833 -3.2312 H 1 <0> 0.3751 55 H31 -4.5478 8.3965 -7.5037 H 1 <0> 0.3722 56 O5 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.7803 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 33 1 7 2 34 1 8 3 4 1 9 3 35 1 10 3 36 1 11 4 5 1 12 4 37 1 13 4 38 1 14 5 6 1 15 5 39 1 16 5 40 1 17 6 7 1 18 6 8 1 19 6 29 1 20 8 9 2 21 8 41 1 22 9 10 1 23 9 42 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 28 1 30 14 15 1 31 14 43 1 32 14 44 1 33 15 16 1 34 15 27 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 45 1 40 19 46 1 41 20 21 2 42 20 27 1 43 21 22 1 44 21 47 1 45 22 23 1 46 22 48 1 47 22 49 1 48 23 24 1 49 23 50 1 50 23 51 1 51 24 25 1 52 24 52 1 53 24 53 1 54 25 26 2 55 25 56 1 56 28 54 1 57 29 55 1 @MOLECULE ZINC01271441 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0028 1.4296 0.0020 C.3 1 <0> 0.0156 2 O1 0.0169 0.0008 -0.0061 O.3 1 <0> -0.2899 3 C2 0.6396 -0.6141 1.0353 C.ar 1 <0> 0.1143 4 C3 1.2025 0.1394 2.0259 C.ar 1 <0> -0.1160 5 C4 1.8434 -0.4920 3.0987 C.ar 1 <0> -0.1898 6 C5 1.9045 -1.9062 3.1509 C.ar 1 <0> 0.2205 7 C6 1.3209 -2.6590 2.1249 C.ar 1 <0> -0.2298 8 C7 0.6915 -2.0136 1.0829 C.ar 1 <0> 0.2171 9 O2 0.1195 -2.7416 0.0888 O.3 1 <0> -0.2781 10 C8 0.2059 -4.1641 0.1943 C.3 1 <0> 0.0126 11 N1 2.5242 -2.4885 4.1901 N.ar 1 <0> -0.5852 12 C9 3.0645 -1.7532 5.1424 C.ar 1 <0> 0.6810 13 N2 3.0291 -0.4236 5.1319 N.ar 1 <0> -0.5931 14 C10 2.4415 0.2446 4.1500 C.ar 1 <0> 0.5615 15 N3 2.4132 1.6237 4.1517 N.pl3 1 <0> -0.7720 16 N4 3.6941 -2.3916 6.1966 N.pl3 1 <0> -0.5633 17 C11 3.6644 -3.8566 6.3091 C.3 1 <0> 0.0849 18 C12 5.1065 -4.3705 6.4001 C.3 1 <0> 0.0903 19 N5 5.8173 -3.5956 7.4268 N.am 1 <0> -0.6212 20 C13 5.8471 -2.1306 7.3143 C.3 1 <0> 0.0960 21 C14 4.4097 -1.6170 7.2202 C.3 1 <0> 0.1038 22 C15 6.4305 -4.2173 8.4534 C.2 1 <0> 0.5188 23 O3 6.9319 -3.5654 9.3448 O.2 1 <0> -0.4957 24 C16 6.4931 -5.7225 8.4938 C.3 1 <0> 0.0637 25 H1 5.5000 -6.1460 8.3435 H 1 <0> 0.0961 26 C17 7.4714 -6.2492 7.4138 C.3 1 <0> -0.1461 27 C18 7.8731 -7.6200 8.0233 C.3 1 <0> -0.1544 28 C19 7.8627 -7.3208 9.5378 C.3 1 <0> 0.0457 29 O4 7.0398 -6.1654 9.7461 O.3 1 <0> -0.3521 30 H2 1.0198 1.8071 -0.0040 H 1 <0> 0.0638 31 H3 -0.5286 1.7908 -0.8819 H 1 <0> 0.1176 32 H4 -0.5145 1.7809 0.8980 H 1 <0> 0.0637 33 H5 1.1537 1.2174 1.9816 H 1 <0> 0.1589 34 H6 1.3602 -3.7379 2.1520 H 1 <0> 0.1673 35 H7 -0.2807 -4.4904 1.1134 H 1 <0> 0.0684 36 H8 -0.2894 -4.6226 -0.6616 H 1 <0> 0.1203 37 H9 1.2536 -4.4642 0.2114 H 1 <0> 0.0683 38 H10 1.9798 2.1008 3.4269 H 1 <0> 0.4289 39 H11 2.8267 2.1164 4.8778 H 1 <0> 0.4314 40 H12 3.1165 -4.1435 7.2066 H 1 <0> 0.1117 41 H13 3.1795 -4.2813 5.4301 H 1 <0> 0.0929 42 H14 5.1024 -5.4252 6.6754 H 1 <0> 0.1142 43 H15 5.6017 -4.2431 5.4375 H 1 <0> 0.0864 44 H16 6.3320 -1.7059 8.1933 H 1 <0> 0.1216 45 H17 6.3950 -1.8437 6.4167 H 1 <0> 0.0806 46 H18 4.4168 -0.5629 6.9428 H 1 <0> 0.1261 47 H19 3.9160 -1.7407 8.1841 H 1 <0> 0.0976 48 H20 6.9672 -6.3777 6.4561 H 1 <0> 0.0907 49 H21 8.3372 -5.5943 7.3151 H 1 <0> 0.0867 50 H22 7.1384 -8.3856 7.7740 H 1 <0> 0.0841 51 H23 8.8692 -7.9145 7.6929 H 1 <0> 0.0920 52 H24 7.4482 -8.1708 10.0798 H 1 <0> 0.0797 53 H25 8.8773 -7.1204 9.8821 H 1 <0> 0.0783 54 H26 2.5744 -3.4559 4.2409 H 1 <0> 0.4334 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 33 1 10 5 14 ar 11 5 6 ar 12 6 7 ar 13 6 11 ar 14 7 8 ar 15 7 34 1 16 8 9 1 17 9 10 1 18 10 35 1 19 10 36 1 20 10 37 1 21 11 12 ar 22 11 54 1 23 12 13 ar 24 12 16 1 25 13 14 ar 26 14 15 1 27 15 38 1 28 15 39 1 29 16 21 1 30 16 17 1 31 17 18 1 32 17 40 1 33 17 41 1 34 18 19 1 35 18 42 1 36 18 43 1 37 19 20 1 38 19 22 am 39 20 21 1 40 20 44 1 41 20 45 1 42 21 46 1 43 21 47 1 44 22 23 2 45 22 24 1 46 24 25 1 47 24 29 1 48 24 26 1 49 26 27 1 50 26 48 1 51 26 49 1 52 27 28 1 53 27 50 1 54 27 51 1 55 28 29 1 56 28 52 1 57 28 53 1 @MOLECULE ZINC00896918 22 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3778 0.0096 C.ar 1 <0> 0.0974 2 C2 1.1707 2.0862 0.0021 C.ar 1 <0> -0.6868 3 C3 2.3777 1.4131 -0.0135 C.ar 1 <0> 0.0588 4 C4 2.3983 0.0299 -0.0210 C.ar 1 <0> -0.0734 5 C5 1.2094 -0.6794 -0.0130 C.ar 1 <0> 0.1016 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.6843 7 S1 -1.5117 -0.9057 0.0122 S.o2 1 <0> 2.7000 8 O1 -1.3921 -1.8888 1.0313 O.2 1 <0> -0.9349 9 O2 -2.5575 0.0562 0.0006 O.2 1 <0> -0.9450 10 N1 -1.6044 -1.7230 -1.4251 N.pl3 1 <0> -1.2435 11 Cl1 1.2335 -2.4152 -0.0231 Cl 1 <0> 0.0087 12 Cl2 3.9142 -0.8161 -0.0412 Cl 1 <0> -0.0140 13 S2 1.1451 3.8480 0.0117 S.o2 1 <0> 2.7054 14 O3 2.3791 4.2752 -0.5486 O.2 1 <0> -0.9481 15 O4 -0.1113 4.2388 -0.5251 O.2 1 <0> -0.9447 16 N2 1.1530 4.3291 1.5963 N.pl3 1 <0> -1.2462 17 H1 -0.9593 1.9047 0.0259 H 1 <0> 0.1825 18 H2 3.3048 1.9671 -0.0201 H 1 <0> 0.1751 19 H3 -0.8907 -1.6407 -2.0768 H 1 <0> 0.4176 20 H4 -2.3725 -2.2840 -1.6154 H 1 <0> 0.4278 21 H5 1.1694 3.6663 2.3043 H 1 <0> 0.4190 22 H6 1.1413 5.2737 1.8164 H 1 <0> 0.4268 @BOND 1 1 6 ar 2 1 2 ar 3 1 17 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 18 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 11 1 12 6 7 1 13 7 8 2 14 7 9 2 15 7 10 1 16 10 19 1 17 10 20 1 18 13 14 2 19 13 15 2 20 13 16 1 21 16 21 1 22 16 22 1 @MOLECULE ZINC01506908 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.0968 2 C2 1.1696 2.0886 0.0021 C.ar 1 <0> -0.1196 3 C3 2.3802 1.4154 -0.0130 C.ar 1 <0> 0.0860 4 C4 2.3990 0.0236 -0.0206 C.ar 1 <0> 0.0894 5 C5 1.2071 -0.6822 -0.0130 C.ar 1 <0> -0.1533 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1013 7 C7 -1.2936 -0.7736 0.0102 C.3 1 <0> -0.0837 8 C8 -1.7458 -1.0263 -1.4294 C.3 1 <0> -0.0446 9 H1 -1.8071 -0.0777 -1.9628 H 1 <0> 0.1348 10 C9 -3.1004 -1.6867 -1.4219 C.2 1 <0> 0.4911 11 O1 -4.0847 -1.0550 -1.0777 O.co2 1 <0> -0.6333 12 O2 -3.2119 -2.8528 -1.7600 O.co2 1 <0> -0.6706 13 N1 -0.7770 -1.9035 -2.1002 N.4 1 <0> -0.6143 14 O3 3.5850 -0.6417 -0.0359 O.3 1 <0> -0.4881 15 O4 3.5476 2.1129 -0.0209 O.3 1 <0> -0.4872 16 H2 -0.9598 1.9038 0.0259 H 1 <0> 0.1398 17 H3 1.1522 3.1684 0.0077 H 1 <0> 0.1402 18 H4 1.2190 -1.7621 -0.0189 H 1 <0> 0.1333 19 H5 -1.1467 -1.7271 0.5175 H 1 <0> 0.0931 20 H6 -2.0555 -0.1967 0.5344 H 1 <0> 0.1224 21 H7 -1.0753 -2.0702 -3.0496 H 1 <0> 0.4332 22 H8 0.1299 -1.4613 -2.1052 H 1 <0> 0.4124 23 H9 3.9367 -0.8389 0.8430 H 1 <0> 0.3937 24 H10 3.8938 2.3101 0.8602 H 1 <0> 0.3930 25 H11 -0.7203 -2.7816 -1.6064 H 1 <0> 0.4306 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 15 1 8 4 5 ar 9 4 14 1 10 5 6 ar 11 5 18 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 20 1 16 8 9 1 17 8 10 1 18 8 13 1 19 10 11 2 20 10 12 1 21 13 21 1 22 13 22 1 23 13 25 1 24 14 23 1 25 15 24 1 @MOLECULE ZINC00896703 28 29 0 0 0 SMALL USER_CHARGES 1,3-dimethyl-3-phenyl-pyrrolidine-2,5-dione @ATOM 1 C1 -0.1697 2.6890 -2.0841 C.3 1 <0> -0.1372 2 C2 -0.8146 1.6244 -1.1943 C.3 1 <0> -0.0522 3 C3 0.1951 1.1052 -0.1505 C.3 1 <0> -0.1502 4 C4 -0.4398 1.4691 1.1739 C.2 1 <0> 0.5283 5 O1 0.0330 1.2385 2.2661 O.2 1 <0> -0.4751 6 N1 -1.6095 2.0857 0.9435 N.am 1 <0> -0.5785 7 C5 -1.9176 2.2268 -0.3517 C.2 1 <0> 0.5377 8 O2 -2.9211 2.7540 -0.7813 O.2 1 <0> -0.4653 9 C6 -2.4768 2.5667 2.0217 C.3 1 <0> 0.0645 10 C7 -1.3456 0.4880 -2.0295 C.ar 1 <0> -0.0736 11 C8 -2.1127 -0.5012 -1.4430 C.ar 1 <0> -0.1138 12 C9 -2.6035 -1.5412 -2.2100 C.ar 1 <0> -0.1127 13 C10 -2.3196 -1.5970 -3.5617 C.ar 1 <0> -0.1131 14 C11 -1.5482 -0.6106 -4.1472 C.ar 1 <0> -0.1150 15 C12 -1.0610 0.4317 -3.3811 C.ar 1 <0> -0.1037 16 H1 0.6858 2.2581 -2.6043 H 1 <0> 0.0828 17 H2 -0.8982 3.0425 -2.8138 H 1 <0> 0.0781 18 H3 0.1626 3.5246 -1.4683 H 1 <0> 0.0680 19 H4 0.3133 0.0249 -0.2353 H 1 <0> 0.1255 20 H5 1.1568 1.6053 -0.2652 H 1 <0> 0.1282 21 H6 -3.1749 1.7791 2.3052 H 1 <0> 0.0741 22 H7 -1.8677 2.8399 2.8834 H 1 <0> 0.0894 23 H8 -3.0330 3.4391 1.6787 H 1 <0> 0.0886 24 H9 -2.3314 -0.4596 -0.3862 H 1 <0> 0.1143 25 H10 -3.2065 -2.3117 -1.7526 H 1 <0> 0.1257 26 H11 -2.7008 -2.4110 -4.1604 H 1 <0> 0.1257 27 H12 -1.3263 -0.6542 -5.2033 H 1 <0> 0.1275 28 H13 -0.4582 1.2024 -3.8385 H 1 <0> 0.1320 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 7 1 6 2 3 1 7 2 10 1 8 3 4 1 9 3 19 1 10 3 20 1 11 4 5 2 12 4 6 am 13 6 7 am 14 6 9 1 15 7 8 2 16 9 21 1 17 9 22 1 18 9 23 1 19 10 15 ar 20 10 11 ar 21 11 12 ar 22 11 24 1 23 12 13 ar 24 12 25 1 25 13 14 ar 26 13 26 1 27 14 15 ar 28 14 27 1 29 15 28 1 @MOLECULE ZINC00896838 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1524 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1547 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.3767 4 H1 -1.9583 -0.1713 -0.8709 H 1 <0> 0.1153 5 N1 -1.4100 -2.0014 -0.0033 N.pl3 1 <0> -0.7381 6 C4 -1.0887 -2.6733 1.1707 C.ar 1 <0> 0.2990 7 C5 -0.4677 -3.9096 1.1606 C.ar 1 <0> -0.1906 8 C6 -0.1648 -4.5328 2.3578 C.ar 1 <0> 0.1089 9 C7 -0.4784 -3.9276 3.5666 C.ar 1 <0> -0.7241 10 C8 -1.0992 -2.6966 3.5929 C.ar 1 <0> 0.0937 11 C9 -1.4122 -2.0595 2.3944 C.ar 1 <0> -0.2186 12 C10 -2.0845 -0.7485 2.3655 C.2 1 <0> 0.5757 13 O1 -2.6023 -0.3007 3.3706 O.2 1 <0> -0.5211 14 N2 -2.1175 -0.0537 1.2134 N.am 1 <0> -0.7324 15 S1 -0.0808 -4.7387 5.0794 S.o2 1 <0> 2.7026 16 O2 1.2755 -5.1500 4.9755 O.2 1 <0> -0.9464 17 O3 -0.5432 -3.8959 6.1258 O.2 1 <0> -0.9580 18 N3 -0.9905 -6.1208 5.1478 N.pl3 1 <0> -1.2465 19 Cl1 0.6133 -6.0846 2.3481 Cl 1 <0> -0.0233 20 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0645 21 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0598 22 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0598 23 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0834 24 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0704 25 H7 -1.6146 -2.4915 -0.8149 H 1 <0> 0.4211 26 H8 -0.2205 -4.3853 0.2231 H 1 <0> 0.1536 27 H9 -1.3413 -2.2297 4.5362 H 1 <0> 0.1684 28 H10 -2.6056 0.7839 1.1805 H 1 <0> 0.4141 29 H11 -1.5982 -6.3377 4.4236 H 1 <0> 0.4157 30 H12 -0.9157 -6.7133 5.9121 H 1 <0> 0.4234 @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 14 1 10 3 5 1 11 5 6 1 12 5 25 1 13 6 11 ar 14 6 7 ar 15 7 8 ar 16 7 26 1 17 8 9 ar 18 8 19 1 19 9 10 ar 20 9 15 1 21 10 11 ar 22 10 27 1 23 11 12 1 24 12 13 2 25 12 14 am 26 14 28 1 27 15 16 2 28 15 17 2 29 15 18 1 30 18 29 1 31 18 30 1 @MOLECULE ZINC00391812 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3944 1.5372 -0.0882 C.3 1 <0> -0.0517 2 N1 0.2218 0.0783 -0.0924 N.4 1 <0> -0.3878 3 C2 0.9063 -0.4989 -1.2638 C.3 1 <0> -0.0125 4 C3 1.9925 -1.4575 -0.7321 C.3 1 <0> -0.1421 5 C4 2.2411 -0.9393 0.7089 C.3 1 <0> -0.1364 6 C5 0.8181 -0.4968 1.1321 C.3 1 <0> 0.0811 7 H1 0.2382 -1.3559 1.4692 H 1 <0> 0.1507 8 C6 0.8940 0.5453 2.2181 C.ar 1 <0> -0.2036 9 C7 1.8431 1.5545 2.1577 C.ar 1 <0> -0.0573 10 C8 1.8760 2.4913 3.1790 C.ar 1 <0> -0.1660 11 C9 0.9680 2.3891 4.2162 C.ar 1 <0> 0.1377 12 N2 0.0793 1.4154 4.2410 N.ar 1 <0> -0.4739 13 C10 0.0150 0.5105 3.2837 C.ar 1 <0> 0.1353 14 H2 1.4576 1.7772 -0.0812 H 1 <0> 0.1215 15 H3 -0.0678 1.9603 -0.9800 H 1 <0> 0.1243 16 H4 -0.0786 1.9564 0.7999 H 1 <0> 0.1209 17 H5 0.1926 -1.0502 -1.8760 H 1 <0> 0.1353 18 H6 1.3676 0.2945 -1.8519 H 1 <0> 0.1319 19 H7 1.6257 -2.4838 -0.7146 H 1 <0> 0.1029 20 H8 2.9001 -1.3816 -1.3309 H 1 <0> 0.1144 21 H9 2.6094 -1.7378 1.3529 H 1 <0> 0.1203 22 H10 2.9285 -0.0933 0.7065 H 1 <0> 0.0978 23 H11 2.5404 1.6091 1.3347 H 1 <0> 0.1428 24 H12 2.6020 3.2907 3.1646 H 1 <0> 0.1512 25 H13 0.9870 3.1149 5.0157 H 1 <0> 0.1712 26 H14 -0.7302 -0.2695 3.3356 H 1 <0> 0.1637 27 H15 -0.7608 -0.1480 -0.1301 H 1 <0> 0.4285 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 6 1 6 2 3 1 7 2 27 1 8 3 4 1 9 3 17 1 10 3 18 1 11 4 5 1 12 4 19 1 13 4 20 1 14 5 6 1 15 5 21 1 16 5 22 1 17 6 7 1 18 6 8 1 19 8 13 ar 20 8 9 ar 21 9 10 ar 22 9 23 1 23 10 11 ar 24 10 24 1 25 11 12 ar 26 11 25 1 27 12 13 ar 28 13 26 1 @MOLECULE ZINC00896755 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1140 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0730 3 C3 0.0058 -0.6889 -1.1976 C.ar 1 <0> -0.1139 4 C4 0.0250 -2.0714 -1.2060 C.ar 1 <0> -0.1041 5 C5 0.0406 -2.7731 -0.0143 C.ar 1 <0> -0.1169 6 C6 0.0365 -2.0946 1.1883 C.ar 1 <0> -0.0994 7 C7 0.0230 -0.7056 1.2003 C.ar 1 <0> 0.1277 8 N1 0.0251 -0.0152 2.4166 N.am 1 <0> -0.5785 9 C8 -1.2480 0.3166 3.0560 C.3 1 <0> 0.3777 10 H1 -2.0161 0.4337 2.2916 H 1 <0> 0.1135 11 N2 -1.1249 1.5660 3.8168 N.pl3 1 <0> -0.7362 12 C9 0.0003 1.7509 4.6123 C.ar 1 <0> 0.2998 13 C10 -0.0342 2.5175 5.7633 C.ar 1 <0> -0.1910 14 C11 1.1131 2.6649 6.5220 C.ar 1 <0> 0.1141 15 C12 2.2963 2.0503 6.1373 C.ar 1 <0> -0.7269 16 C13 2.3470 1.2844 4.9917 C.ar 1 <0> 0.0922 17 C14 1.1995 1.1302 4.2173 C.ar 1 <0> -0.2155 18 C15 1.2014 0.3278 2.9813 C.2 1 <0> 0.5757 19 O1 2.2512 -0.0182 2.4740 O.2 1 <0> -0.5049 20 S1 3.7448 2.2497 7.1205 S.o2 1 <0> 2.7025 21 O2 3.3649 1.9795 8.4628 O.2 1 <0> -0.9466 22 O3 4.7829 1.5351 6.4639 O.2 1 <0> -0.9553 23 N3 4.1611 3.8514 7.0598 N.pl3 1 <0> -1.2442 24 Cl1 1.0725 3.6268 7.9665 Cl 1 <0> -0.0234 25 C16 -1.6473 -0.8140 4.0064 C.3 1 <0> -0.1832 26 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0728 27 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0708 28 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0616 29 H5 -0.0067 -0.1439 -2.1299 H 1 <0> 0.1284 30 H6 0.0276 -2.6044 -2.1453 H 1 <0> 0.1280 31 H7 0.0556 -3.8529 -0.0243 H 1 <0> 0.1291 32 H8 0.0483 -2.6431 2.1186 H 1 <0> 0.1252 33 H9 -1.8131 2.2476 3.7655 H 1 <0> 0.4213 34 H10 -0.9521 2.9981 6.0682 H 1 <0> 0.1535 35 H11 3.2703 0.8080 4.6966 H 1 <0> 0.1677 36 H12 4.6134 4.2638 7.8123 H 1 <0> 0.4237 37 H13 3.9527 4.3772 6.2717 H 1 <0> 0.4175 38 H14 -0.8777 -0.9370 4.7684 H 1 <0> 0.0655 39 H15 -2.5959 -0.5690 4.4842 H 1 <0> 0.0801 40 H16 -1.7529 -1.7415 3.4436 H 1 <0> 0.0788 @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 30 1 11 5 6 ar 12 5 31 1 13 6 7 ar 14 6 32 1 15 7 8 1 16 8 18 am 17 8 9 1 18 9 10 1 19 9 11 1 20 9 25 1 21 11 12 1 22 11 33 1 23 12 17 ar 24 12 13 ar 25 13 14 ar 26 13 34 1 27 14 15 ar 28 14 24 1 29 15 16 ar 30 15 20 1 31 16 17 ar 32 16 35 1 33 17 18 1 34 18 19 2 35 20 21 2 36 20 22 2 37 20 23 1 38 23 36 1 39 23 37 1 40 25 38 1 41 25 39 1 42 25 40 1 @MOLECULE ZINC04640636 21 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1547 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1238 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.0931 4 C4 0.7386 -2.0043 -1.2651 C.2 1 <0> 0.1829 5 C5 -0.2149 -2.6921 -1.9295 C.2 1 <0> -0.2631 6 C6 -0.1741 -4.1074 -1.9230 C.2 1 <0> 0.5338 7 O1 -1.0227 -4.7495 -2.5152 O.2 1 <0> -0.4933 8 N1 0.8134 -4.7376 -1.2554 N.am 1 <0> -0.6082 9 H1 0.8483 -5.7070 -1.2462 H 1 <0> 0.4451 10 C7 1.7513 -4.0270 -0.6020 C.2 1 <0> 0.5292 11 N2 1.7264 -2.6818 -0.6044 N.pl3 1 <0> -0.5764 12 S1 2.9968 -4.8463 0.2397 S.2 1 <0> -0.5367 13 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0591 14 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0605 15 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0630 16 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0678 17 H6 -1.0205 -0.3814 0.0098 H 1 <0> 0.0743 18 H7 0.1910 -0.1364 -2.1398 H 1 <0> 0.1099 19 H8 1.7408 -0.1202 -1.2645 H 1 <0> 0.0954 20 H9 -0.9984 -2.1696 -2.4583 H 1 <0> 0.1796 21 H10 2.4136 -2.1877 -0.1306 H 1 <0> 0.4488 @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 18 1 9 3 19 1 10 3 4 1 11 4 5 2 12 4 11 1 13 5 6 1 14 5 20 1 15 6 8 am 16 6 7 2 17 8 10 1 18 8 9 1 19 10 11 1 20 10 12 2 21 11 21 1 @MOLECULE ZINC00005878 15 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3789 0.0096 C.ar 1 <0> -0.1776 2 C2 1.1808 2.0726 0.0019 C.ar 1 <0> -0.0153 3 C3 2.3727 1.3386 -0.0134 C.ar 1 <0> -0.1949 4 C4 2.3057 -0.0554 -0.0203 C.ar 1 <0> 0.1353 5 N1 1.1413 -0.6698 -0.0129 N.ar 1 <0> -0.4875 6 C5 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1245 7 C6 3.6803 2.0284 -0.0227 C.2 1 <0> 0.5687 8 O1 3.7267 3.2430 -0.0170 O.2 1 <0> -0.5353 9 N2 4.8208 1.3105 -0.0374 N.am 1 <0> -0.8481 10 H1 -0.9559 1.9118 0.0259 H 1 <0> 0.1462 11 H2 1.1954 3.1525 0.0072 H 1 <0> 0.1492 12 H3 3.2169 -0.6351 -0.0321 H 1 <0> 0.1592 13 H4 -0.9310 -0.5480 0.0080 H 1 <0> 0.1644 14 H5 4.7838 0.3412 -0.0419 H 1 <0> 0.4019 15 H6 5.6787 1.7631 -0.0435 H 1 <0> 0.4092 @BOND 1 1 6 ar 2 1 2 ar 3 1 10 1 4 2 3 ar 5 2 11 1 6 3 4 ar 7 3 7 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 6 13 1 12 7 8 2 13 7 9 am 14 9 14 1 15 9 15 1 @MOLECULE ZINC18210358 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1571 2.0122 0.4917 C.3 1 <0> -0.1790 2 C2 0.1002 0.4878 0.3740 C.3 1 <0> 0.1783 3 C3 0.7859 0.0570 -0.8969 C.ar 1 <0> -0.0810 4 C4 0.8947 0.9245 -1.9606 C.ar 1 <0> -0.1377 5 C5 1.5174 0.5178 -3.1301 C.ar 1 <0> -0.1112 6 C6 2.0337 -0.7586 -3.2422 C.ar 1 <0> -0.1594 7 C7 1.9364 -1.6447 -2.1798 C.ar 1 <0> 0.1358 8 C8 1.3121 -1.2345 -0.9936 C.ar 1 <0> -0.0875 9 C9 1.2182 -2.1445 0.1577 C.2 1 <0> 0.3411 10 O1 1.4326 -3.4686 -0.0014 O.3 1 <0> -0.5911 11 C10 0.9088 -1.6325 1.4058 C.2 1 <0> -0.4779 12 C11 0.8017 -0.1409 1.5753 C.3 1 <0> 0.0274 13 H1 1.8044 0.2784 1.6587 H 1 <0> 0.0511 14 C12 0.0330 0.1870 2.8579 C.3 1 <0> -0.0955 15 C13 0.6855 -0.5740 4.0077 C.3 1 <0> -0.0755 16 H2 1.7636 -0.4308 3.9351 H 1 <0> 0.0940 17 C14 0.2358 -0.0568 5.3601 C.3 1 <0> 0.0384 18 H3 0.2880 1.0319 5.3575 H 1 <0> 0.1334 19 C15 -1.1653 -0.4757 5.6907 C.2 1 <0> 0.3014 20 O2 -1.8477 0.2178 6.6139 O.3 1 <0> -0.5949 21 C16 -1.7736 -1.5442 5.0808 C.2 1 <0> -0.4786 22 C17 -1.0703 -2.3035 4.0480 C.2 1 <0> 0.3923 23 O3 -1.6648 -3.1052 3.3574 O.2 1 <0> -0.4701 24 C18 0.3997 -2.0679 3.8657 C.3 1 <0> 0.0562 25 C19 0.7363 -2.5125 2.4674 C.2 1 <0> 0.3825 26 O4 0.8637 -3.7031 2.2559 O.2 1 <0> -0.4959 27 O5 1.1456 -2.8086 4.8337 O.3 1 <0> -0.5659 28 C20 -3.1404 -1.9279 5.4686 C.2 1 <0> 0.5876 29 O6 -3.7723 -1.2306 6.2394 O.2 1 <0> -0.5624 30 N1 -3.6920 -3.0519 4.9698 N.am 1 <0> -0.8701 31 N2 1.1424 -0.5744 6.3936 N.4 1 <0> -0.3695 32 C21 2.5253 -0.2077 6.0602 C.3 1 <0> -0.0475 33 C22 0.7826 0.0043 7.6950 C.3 1 <0> -0.0484 34 O7 2.4416 -2.8992 -2.2877 O.3 1 <0> -0.4710 35 O8 -1.2641 0.0638 0.3445 O.3 1 <0> -0.5310 36 H4 1.1976 2.3362 0.5158 H 1 <0> 0.0645 37 H5 -0.3436 2.4617 -0.3658 H 1 <0> 0.0575 38 H6 -0.3420 2.3247 1.4089 H 1 <0> 0.0676 39 H7 0.4935 1.9242 -1.8836 H 1 <0> 0.1236 40 H8 1.5993 1.2038 -3.9602 H 1 <0> 0.1198 41 H9 2.5138 -1.0672 -4.1592 H 1 <0> 0.1227 42 H10 0.0802 1.2586 3.0518 H 1 <0> 0.0668 43 H11 -1.0066 -0.1236 2.7538 H 1 <0> 0.0893 44 H12 1.0046 -3.7644 4.7917 H 1 <0> 0.4013 45 H13 -3.1634 -3.6465 4.4149 H 1 <0> 0.4023 46 H14 -4.6175 -3.2662 5.1656 H 1 <0> 0.3806 47 H15 2.5827 0.8653 5.8774 H 1 <0> 0.1118 48 H16 3.1811 -0.4704 6.8902 H 1 <0> 0.1133 49 H17 2.8382 -0.7459 5.1655 H 1 <0> 0.1270 50 H18 1.4554 -0.3797 8.4619 H 1 <0> 0.1060 51 H19 0.8691 1.0898 7.6464 H 1 <0> 0.1112 52 H20 -0.2434 -0.2678 7.9424 H 1 <0> 0.1394 53 H21 3.3644 -2.9769 -2.0093 H 1 <0> 0.3828 54 H22 -1.7728 0.4264 -0.3936 H 1 <0> 0.3632 55 H23 1.0624 -1.5792 6.4387 H 1 <0> 0.4308 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 12 1 6 2 3 1 7 2 35 1 8 3 8 ar 9 3 4 ar 10 4 5 ar 11 4 39 1 12 5 6 ar 13 5 40 1 14 6 7 ar 15 6 41 1 16 7 8 ar 17 7 34 1 18 8 9 1 19 9 10 1 20 9 11 2 21 11 25 1 22 11 12 1 23 12 13 1 24 12 14 1 25 14 15 1 26 14 42 1 27 14 43 1 28 15 16 1 29 15 24 1 30 15 17 1 31 17 18 1 32 17 19 1 33 17 31 1 34 19 20 1 35 19 21 2 36 21 22 1 37 21 28 1 38 22 23 2 39 22 24 1 40 24 25 1 41 24 27 1 42 25 26 2 43 27 44 1 44 28 29 2 45 28 30 am 46 30 45 1 47 30 46 1 48 31 32 1 49 31 33 1 50 31 55 1 51 32 47 1 52 32 48 1 53 32 49 1 54 33 50 1 55 33 51 1 56 33 52 1 57 34 53 1 58 35 54 1 @MOLECULE ZINC01851415 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1430 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0365 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1176 4 C3 0.7309 -0.5033 1.2229 C.ar 1 <0> -0.0882 5 C4 2.0501 -0.1479 1.4338 C.ar 1 <0> -0.0829 6 C5 2.7187 -0.6058 2.5537 C.ar 1 <0> -0.1157 7 C6 2.0680 -1.4188 3.4630 C.ar 1 <0> -0.0703 8 C7 0.7486 -1.7734 3.2525 C.ar 1 <0> -0.1196 9 C8 0.0787 -1.3120 2.1348 C.ar 1 <0> -0.1030 10 C9 2.7972 -1.9188 4.6833 C.3 1 <0> -0.0798 11 C10 2.6142 -0.9230 5.8304 C.3 1 <0> -0.0903 12 C11 3.2480 -1.4887 7.1029 C.3 1 <0> -0.1491 13 C12 3.2904 0.4011 5.4691 C.3 1 <0> -0.1517 14 C13 0.7074 -0.4901 -1.2379 C.2 1 <0> 0.4670 15 O1 1.7002 -1.1719 -1.1401 O.2 1 <0> -0.4885 16 O2 0.2329 -0.1655 -2.4508 O.3 1 <0> -0.3500 17 C14 0.9516 -0.6605 -3.5824 C.3 1 <0> 0.1199 18 C15 0.2763 -0.1982 -4.8478 C.ar 1 <0> 0.1206 19 C16 -0.8579 0.5879 -4.7690 C.ar 1 <0> -0.1519 20 C17 -1.4714 1.0078 -5.9390 C.ar 1 <0> -0.0736 21 C18 -0.9186 0.6197 -7.1501 C.ar 1 <0> -0.1719 22 C19 0.2172 -0.1672 -7.1505 C.ar 1 <0> 0.1058 23 N1 0.7774 -0.5438 -6.0175 N.ar 1 <0> -0.4801 24 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0637 25 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0739 26 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0766 27 H5 2.5584 0.4872 0.7235 H 1 <0> 0.1177 28 H6 3.7495 -0.3288 2.7182 H 1 <0> 0.1221 29 H7 0.2403 -2.4088 3.9627 H 1 <0> 0.1228 30 H8 -0.9532 -1.5860 1.9723 H 1 <0> 0.1228 31 H9 2.3937 -2.8882 4.9759 H 1 <0> 0.0727 32 H10 3.8584 -2.0205 4.4563 H 1 <0> 0.0729 33 H11 1.5506 -0.7538 5.9985 H 1 <0> 0.0705 34 H12 4.3116 -1.6579 6.9348 H 1 <0> 0.0552 35 H13 3.1176 -0.7793 7.9201 H 1 <0> 0.0559 36 H14 2.7663 -2.4320 7.3603 H 1 <0> 0.0547 37 H15 2.8388 0.8041 4.5626 H 1 <0> 0.0591 38 H16 3.1600 1.1105 6.2863 H 1 <0> 0.0533 39 H17 4.3539 0.2319 5.3010 H 1 <0> 0.0539 40 H18 1.9738 -0.2830 -3.5572 H 1 <0> 0.0922 41 H19 0.9660 -1.7501 -3.5554 H 1 <0> 0.0923 42 H20 -1.2612 0.8710 -3.8080 H 1 <0> 0.1448 43 H21 -2.3589 1.6224 -5.9080 H 1 <0> 0.1383 44 H22 -1.3704 0.9282 -8.0813 H 1 <0> 0.1385 45 H23 0.6539 -0.4737 -8.0896 H 1 <0> 0.1613 @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 14 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 27 1 12 6 7 ar 13 6 28 1 14 7 8 ar 15 7 10 1 16 8 9 ar 17 8 29 1 18 9 30 1 19 10 11 1 20 10 31 1 21 10 32 1 22 11 12 1 23 11 13 1 24 11 33 1 25 12 34 1 26 12 35 1 27 12 36 1 28 13 37 1 29 13 38 1 30 13 39 1 31 14 15 2 32 14 16 1 33 16 17 1 34 17 18 1 35 17 40 1 36 17 41 1 37 18 23 ar 38 18 19 ar 39 19 20 ar 40 19 42 1 41 20 21 ar 42 20 43 1 43 21 22 ar 44 21 44 1 45 22 23 ar 46 22 45 1 @MOLECULE ZINC00000380 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1430 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0365 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1176 4 C3 0.7074 -0.4901 -1.2379 C.ar 1 <0> -0.0885 5 C4 2.0258 -0.1416 -1.4645 C.ar 1 <0> -0.0824 6 C5 2.6729 -0.5874 -2.6018 C.ar 1 <0> -0.1159 7 C6 2.0017 -1.3820 -3.5123 C.ar 1 <0> -0.0703 8 C7 0.6836 -1.7312 -3.2852 C.ar 1 <0> -0.1198 9 C8 0.0378 -1.2890 -2.1457 C.ar 1 <0> -0.1028 10 C9 2.7067 -1.8672 -4.7526 C.3 1 <0> -0.0791 11 C10 3.3802 -3.2104 -4.4641 C.3 1 <0> -0.0907 12 C11 3.9897 -3.7629 -5.7541 C.3 1 <0> -0.1486 13 C12 4.4832 -3.0144 -3.4220 C.3 1 <0> -0.1523 14 C13 0.7309 -0.5033 1.2229 C.2 1 <0> 0.4670 15 O1 1.7215 -1.1839 1.0989 O.2 1 <0> -0.4884 16 O2 0.2797 -0.1918 2.4481 O.3 1 <0> -0.3500 17 C14 1.0198 -0.6989 3.5604 C.3 1 <0> 0.1200 18 C15 0.3689 -0.2503 4.8434 C.ar 1 <0> 0.1207 19 C16 -0.7730 0.5271 4.7946 C.ar 1 <0> -0.1520 20 C17 -1.3640 0.9345 5.9806 C.ar 1 <0> -0.0735 21 C18 -0.7817 0.5430 7.1767 C.ar 1 <0> -0.1719 22 C19 0.3601 -0.2347 7.1470 C.ar 1 <0> 0.1059 23 N1 0.8921 -0.6083 5.9995 N.ar 1 <0> -0.4802 24 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0637 25 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0767 26 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0738 27 H5 2.5502 0.4792 -0.7532 H 1 <0> 0.1177 28 H6 3.7027 -0.3146 -2.7792 H 1 <0> 0.1221 29 H7 0.1591 -2.3518 -3.9967 H 1 <0> 0.1228 30 H8 -0.9908 -1.5649 -1.9665 H 1 <0> 0.1228 31 H9 1.9824 -1.9896 -5.5580 H 1 <0> 0.0727 32 H10 3.4612 -1.1389 -5.0501 H 1 <0> 0.0728 33 H11 2.6400 -3.9133 -4.0818 H 1 <0> 0.0703 34 H12 4.7299 -3.0599 -6.1363 H 1 <0> 0.0551 35 H13 4.4695 -4.7197 -5.5485 H 1 <0> 0.0559 36 H14 3.2040 -3.9025 -6.4965 H 1 <0> 0.0546 37 H15 4.0490 -2.6207 -2.5030 H 1 <0> 0.0603 38 H16 4.9630 -3.9712 -3.2164 H 1 <0> 0.0533 39 H17 5.2234 -2.3114 -3.8042 H 1 <0> 0.0535 40 H18 1.0335 -1.7881 3.5215 H 1 <0> 0.0922 41 H19 2.0413 -0.3210 3.5197 H 1 <0> 0.0922 42 H20 -1.1992 0.8138 3.8446 H 1 <0> 0.1448 43 H21 -2.2564 1.5427 5.9732 H 1 <0> 0.1382 44 H22 -1.2149 0.8424 8.1196 H 1 <0> 0.1384 45 H23 0.8197 -0.5438 8.0741 H 1 <0> 0.1613 @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 14 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 27 1 12 6 7 ar 13 6 28 1 14 7 8 ar 15 7 10 1 16 8 9 ar 17 8 29 1 18 9 30 1 19 10 11 1 20 10 31 1 21 10 32 1 22 11 12 1 23 11 13 1 24 11 33 1 25 12 34 1 26 12 35 1 27 12 36 1 28 13 37 1 29 13 38 1 30 13 39 1 31 14 15 2 32 14 16 1 33 16 17 1 34 17 18 1 35 17 40 1 36 17 41 1 37 18 23 ar 38 18 19 ar 39 19 20 ar 40 19 42 1 41 20 21 ar 42 20 43 1 43 21 22 ar 44 21 44 1 45 22 23 ar 46 22 45 1 @MOLECULE ZINC02032615 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0049 1.1768 -0.1786 C.3 1 <0> -0.1113 2 C2 0.0197 -0.3513 -0.1052 C.3 1 <0> -0.0623 3 C3 -0.8096 -1.0192 0.9935 C.3 1 <0> -0.0960 4 H1 -1.3727 -0.3700 1.6640 H 1 <0> 0.1284 5 C4 0.7165 -0.9896 1.0980 C.3 1 <0> -0.1520 6 H2 1.2505 -1.9253 0.9323 H 1 <0> 0.1413 7 C5 1.3262 -0.0652 2.1202 C.2 1 <0> 0.4931 8 O1 1.2537 1.1317 1.9717 O.2 1 <0> -0.4937 9 O2 1.9498 -0.5715 3.1956 O.3 1 <0> -0.3415 10 C6 2.5045 0.3629 4.1236 C.3 1 <0> 0.1086 11 C7 3.1593 -0.3835 5.2573 C.ar 1 <0> -0.0823 12 C8 2.4242 -0.7182 6.3799 C.ar 1 <0> -0.0947 13 C9 3.0218 -1.4032 7.4215 C.ar 1 <0> -0.1028 14 C10 4.3556 -1.7549 7.3435 C.ar 1 <0> -0.1094 15 C11 5.0953 -1.4204 6.2184 C.ar 1 <0> 0.0857 16 C12 4.4915 -0.7376 5.1718 C.ar 1 <0> -0.1139 17 O3 6.4073 -1.7650 6.1392 O.3 1 <0> -0.2560 18 C13 7.3308 -0.7684 6.1566 C.ar 1 <0> 0.1182 19 C14 6.9353 0.5418 6.3853 C.ar 1 <0> -0.1952 20 C15 7.8762 1.5530 6.4024 C.ar 1 <0> -0.0821 21 C16 9.2110 1.2607 6.1914 C.ar 1 <0> -0.1510 22 C17 9.6078 -0.0440 5.9628 C.ar 1 <0> -0.0823 23 C18 8.6718 -1.0599 5.9513 C.ar 1 <0> -0.1444 24 C19 -1.4599 -2.3394 0.6691 C.2 1 <0> -0.0879 25 C20 -2.7659 -2.4615 0.7337 C.2 1 <0> -0.0349 26 Cl1 -3.7432 -1.1022 1.1929 Cl 1 <0> -0.0330 27 Cl2 -3.5150 -3.9824 0.3600 Cl 1 <0> -0.0313 28 C21 0.1262 -1.0748 -1.4491 C.3 1 <0> -0.1241 29 H3 1.0168 1.5558 -0.2030 H 1 <0> 0.0731 30 H4 -0.5298 1.4888 -1.0815 H 1 <0> 0.0602 31 H5 -0.5191 1.5743 0.6964 H 1 <0> 0.0669 32 H6 3.2472 0.9799 3.6179 H 1 <0> 0.0802 33 H7 1.7113 0.9985 4.5173 H 1 <0> 0.0824 34 H8 1.3816 -0.4436 6.4431 H 1 <0> 0.1318 35 H9 2.4455 -1.6634 8.2970 H 1 <0> 0.1376 36 H10 4.8221 -2.2895 8.1577 H 1 <0> 0.1366 37 H11 5.0640 -0.4797 4.2931 H 1 <0> 0.1321 38 H12 5.8927 0.7707 6.5495 H 1 <0> 0.1281 39 H13 7.5688 2.5730 6.5804 H 1 <0> 0.1267 40 H14 9.9450 2.0528 6.2048 H 1 <0> 0.1263 41 H15 10.6510 -0.2697 5.7979 H 1 <0> 0.1324 42 H16 8.9828 -2.0794 5.7774 H 1 <0> 0.1331 43 H17 -0.8519 -3.1850 0.3834 H 1 <0> 0.1519 44 H18 1.1747 -1.1572 -1.7353 H 1 <0> 0.0698 45 H19 -0.3055 -2.0717 -1.3602 H 1 <0> 0.0646 46 H20 -0.4147 -0.5111 -2.2091 H 1 <0> 0.0734 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 5 1 6 2 3 1 7 2 28 1 8 3 4 1 9 3 5 1 10 3 24 1 11 5 6 1 12 5 7 1 13 7 8 2 14 7 9 1 15 9 10 1 16 10 11 1 17 10 32 1 18 10 33 1 19 11 16 ar 20 11 12 ar 21 12 13 ar 22 12 34 1 23 13 14 ar 24 13 35 1 25 14 15 ar 26 14 36 1 27 15 16 ar 28 15 17 1 29 16 37 1 30 17 18 1 31 18 23 ar 32 18 19 ar 33 19 20 ar 34 19 38 1 35 20 21 ar 36 20 39 1 37 21 22 ar 38 21 40 1 39 22 23 ar 40 22 41 1 41 23 42 1 42 24 25 2 43 24 43 1 44 25 26 1 45 25 27 1 46 28 44 1 47 28 45 1 48 28 46 1 @MOLECULE ZINC00968285 32 32 0 0 0 SMALL USER_CHARGES N-methyl-N-(1-methyl-2-phenyl-ethyl)-prop-2-yn-1-amine @ATOM 1 C1 -0.1416 1.5415 -0.1853 C.3 1 <0> -0.1878 2 C2 -0.8838 1.8180 1.1237 C.3 1 <0> 0.0327 3 H1 -1.1856 2.8649 1.1561 H 1 <0> 0.1424 4 C3 0.0385 1.5163 2.3065 C.3 1 <0> -0.0973 5 C4 1.2211 2.4498 2.2722 C.ar 1 <0> -0.1054 6 C5 2.4095 2.0390 1.6979 C.ar 1 <0> -0.1093 7 C6 3.4928 2.8970 1.6621 C.ar 1 <0> -0.1138 8 C7 3.3909 4.1620 2.2101 C.ar 1 <0> -0.1044 9 C8 2.2041 4.5709 2.7891 C.ar 1 <0> -0.1134 10 C9 1.1192 3.7148 2.8202 C.ar 1 <0> -0.1119 11 C10 -2.7290 1.0874 2.5108 C.3 1 <0> -0.0482 12 C11 -3.0141 1.2672 0.1131 C.3 1 <0> 0.1288 13 C12 -4.0713 0.2436 0.0760 C.1 1 <0> -0.2960 14 C13 -4.9145 -0.5728 0.0464 C.1 1 <0> -0.0588 15 H2 0.1601 0.4946 -0.2177 H 1 <0> 0.0825 16 H3 0.7425 2.1764 -0.2428 H 1 <0> 0.1103 17 H4 -0.7988 1.7564 -1.0280 H 1 <0> 0.0824 18 H5 -0.5084 1.6568 3.2388 H 1 <0> 0.0973 19 H6 0.3872 0.4856 2.2416 H 1 <0> 0.0952 20 H7 2.4905 1.0490 1.2738 H 1 <0> 0.1246 21 H8 4.4201 2.5774 1.2101 H 1 <0> 0.1295 22 H9 4.2386 4.8307 2.1861 H 1 <0> 0.1296 23 H10 2.1246 5.5591 3.2175 H 1 <0> 0.1292 24 H11 0.1921 4.0341 3.2729 H 1 <0> 0.1228 25 H12 -2.9191 2.1395 2.7231 H 1 <0> 0.1258 26 H13 -3.6731 0.5428 2.4992 H 1 <0> 0.1216 27 H14 -2.0798 0.6727 3.2820 H 1 <0> 0.1251 28 H15 -3.4620 2.2462 0.2833 H 1 <0> 0.1482 29 H16 -2.4798 1.2722 -0.8369 H 1 <0> 0.1481 30 H17 -5.6686 -1.3029 0.0199 H 1 <0> 0.2363 31 N1 -2.0669 0.9351 1.1981 N.4 1 <0> -0.3955 32 H18 -1.7631 -0.0396 1.0889 H 1 <0> 0.4295 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 31 1 8 4 5 1 9 4 18 1 10 4 19 1 11 5 10 ar 12 5 6 ar 13 6 7 ar 14 6 20 1 15 7 8 ar 16 7 21 1 17 8 9 ar 18 8 22 1 19 9 10 ar 20 9 23 1 21 10 24 1 22 11 25 1 23 11 26 1 24 11 27 1 25 11 31 1 26 12 13 1 27 12 28 1 28 12 29 1 29 12 31 1 30 13 14 3 31 14 30 1 32 31 32 1 @MOLECULE ZINC00538580 46 47 0 0 0 SMALL USER_CHARGES ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate @ATOM 1 C1 1.1868 3.7724 7.1432 C.3 1 <0> -0.1548 2 C2 -0.2937 3.4316 7.3243 C.3 1 <0> 0.0608 3 O1 -0.8571 3.0699 6.0619 O.3 1 <0> -0.3416 4 C3 -2.1652 2.7384 6.0472 C.2 1 <0> 0.5047 5 O2 -2.8091 2.7562 7.0796 O.2 1 <0> -0.4839 6 C4 -2.7877 2.3701 4.8320 C.3 1 <0> -0.1676 7 C5 -4.0914 2.0425 4.8339 C.2 1 <0> 0.2547 8 N1 -4.7230 1.6739 3.6775 N.2 1 <0> -0.5308 9 C6 -3.9942 1.2831 2.5874 C.2 1 <0> 0.2086 10 C7 -2.6865 1.5794 2.4915 C.2 1 <0> -0.2727 11 C8 -1.9763 2.3481 3.5694 C.3 1 <0> 0.0435 12 H1 -1.0121 1.8802 3.7681 H 1 <0> 0.1242 13 C9 -1.7530 3.7640 3.1041 C.ar 1 <0> -0.1039 14 C10 -2.8332 4.5622 2.7759 C.ar 1 <0> -0.0779 15 C11 -2.6285 5.8609 2.3495 C.ar 1 <0> -0.1070 16 C12 -1.3437 6.3619 2.2513 C.ar 1 <0> -0.0476 17 C13 -0.2638 5.5637 2.5790 C.ar 1 <0> -0.0399 18 C14 -0.4689 4.2665 3.0109 C.ar 1 <0> -0.0123 19 N2 1.1117 6.1000 2.4734 N.pl3 1 <0> 0.0266 20 O3 1.2922 7.2444 2.0976 O.2 1 <0> -0.1561 21 O4 2.0634 5.3967 2.7622 O.3 1 <0> -0.1490 22 C15 -1.9635 1.1579 1.3515 C.2 1 <0> 0.5136 23 O5 -2.4972 0.4456 0.5217 O.2 1 <0> -0.5052 24 O6 -0.6818 1.5456 1.1839 O.3 1 <0> -0.3539 25 C16 -0.0123 1.0826 0.0095 C.3 1 <0> 0.0355 26 C17 -4.6660 0.5120 1.4806 C.3 1 <0> -0.1013 27 C18 -4.8668 2.0817 6.1254 C.3 1 <0> -0.1143 28 H2 1.6167 4.0482 8.1061 H 1 <0> 0.0845 29 H3 1.7134 2.9048 6.7454 H 1 <0> 0.0715 30 H4 1.2852 4.6069 6.4489 H 1 <0> 0.0662 31 H5 -0.8202 4.2991 7.7221 H 1 <0> 0.0712 32 H6 -0.3921 2.5970 8.0185 H 1 <0> 0.0755 33 H7 -3.1594 3.1851 4.3875 H 1 <0> 0.1817 34 H8 -3.8369 4.1710 2.8529 H 1 <0> 0.1353 35 H9 -3.4723 6.4845 2.0934 H 1 <0> 0.1537 36 H10 -1.1837 7.3767 1.9182 H 1 <0> 0.1590 37 H11 0.3746 3.6444 3.2715 H 1 <0> 0.1622 38 H12 0.0090 -0.0072 0.0092 H 1 <0> 0.0623 39 H13 1.0080 1.4659 -0.0020 H 1 <0> 0.1017 40 H14 -0.5431 1.4360 -0.8745 H 1 <0> 0.0592 41 H15 -4.2351 -0.4875 1.4207 H 1 <0> 0.0979 42 H16 -5.7336 0.4356 1.6870 H 1 <0> 0.0735 43 H17 -4.5152 1.0299 0.5334 H 1 <0> 0.0935 44 H18 -5.8997 1.7878 5.9383 H 1 <0> 0.0881 45 H19 -4.4169 1.3927 6.8403 H 1 <0> 0.1117 46 H20 -4.8447 3.0928 6.5320 H 1 <0> 0.0988 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 11 1 12 6 7 1 13 6 33 1 14 7 27 1 15 7 8 2 16 8 9 1 17 9 26 1 18 9 10 2 19 10 11 1 20 10 22 1 21 11 12 1 22 11 13 1 23 13 18 ar 24 13 14 ar 25 14 15 ar 26 14 34 1 27 15 16 ar 28 15 35 1 29 16 17 ar 30 16 36 1 31 17 18 ar 32 17 19 1 33 18 37 1 34 19 20 2 35 19 21 1 36 22 23 2 37 22 24 1 38 24 25 1 39 25 38 1 40 25 39 1 41 25 40 1 42 26 41 1 43 26 42 1 44 26 43 1 45 27 44 1 46 27 45 1 47 27 46 1 @MOLECULE ZINC00896773 65 67 0 0 0 SMALL USER_CHARGES 2-(benzyl-methyl-amino)ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate @ATOM 1 C1 -3.5100 2.2372 -0.8186 C.3 1 <0> -0.1434 2 C2 -2.0345 2.1661 -0.5207 C.2 1 <0> 0.2566 3 C3 -1.2934 3.2866 -0.5659 C.3 1 <0> -0.1423 4 C4 0.1777 3.2654 -0.2694 C.3 1 <0> 0.0632 5 H1 0.7069 3.8733 -1.0033 H 1 <0> 0.1212 6 C5 0.7111 1.8616 -0.3129 C.2 1 <0> -0.2594 7 C6 -0.1109 0.7968 -0.2821 C.2 1 <0> 0.1806 8 N1 -1.4669 0.9628 -0.2080 N.2 1 <0> -0.5190 9 C7 0.4678 -0.5942 -0.3189 C.3 1 <0> -0.1170 10 C8 2.1078 1.6543 -0.3930 C.2 1 <0> 0.5457 11 O1 2.6774 1.7550 -1.4636 O.2 1 <0> -0.4684 12 O2 2.8088 1.3450 0.7179 O.3 1 <0> -0.3677 13 C9 4.2288 1.2563 0.5852 C.3 1 <0> 0.0262 14 C10 4.8556 1.0165 1.9602 C.3 1 <0> 0.0020 15 C11 5.1055 -1.3880 1.8238 C.3 1 <0> -0.0513 16 C12 4.5725 -0.3444 3.9427 C.3 1 <0> 0.0480 17 C13 3.8112 -1.5271 4.4839 C.ar 1 <0> -0.1643 18 C14 2.4652 -1.4082 4.7752 C.ar 1 <0> -0.0958 19 C15 1.7659 -2.4943 5.2674 C.ar 1 <0> -0.1125 20 C16 2.4148 -3.6968 5.4769 C.ar 1 <0> -0.0828 21 C17 3.7621 -3.8142 5.1906 C.ar 1 <0> -0.1134 22 C18 4.4603 -2.7293 4.6942 C.ar 1 <0> -0.0926 23 C19 0.4033 3.8395 1.1055 C.ar 1 <0> -0.1071 24 C20 -0.1010 3.1903 2.2171 C.ar 1 <0> -0.0557 25 C21 0.1100 3.7144 3.4785 C.ar 1 <0> -0.1083 26 C22 0.8165 4.8933 3.6279 C.ar 1 <0> -0.0448 27 C23 1.3163 5.5452 2.5162 C.ar 1 <0> -0.0355 28 C24 1.1097 5.0181 1.2549 C.ar 1 <0> -0.0412 29 N2 2.0723 6.8076 2.6762 N.pl3 1 <0> 0.0208 30 O3 2.4298 7.4321 1.6934 O.2 1 <0> -0.1490 31 O4 2.3369 7.2220 3.7905 O.3 1 <0> -0.1448 32 C25 -1.9118 4.5120 -0.9062 C.2 1 <0> 0.4788 33 O5 -1.7685 4.9768 -2.0216 O.2 1 <0> -0.4550 34 O6 -2.6612 5.1657 0.0060 O.3 1 <0> -0.3551 35 C26 -3.2564 6.3978 -0.4062 C.3 1 <0> 0.0292 36 H2 -3.6672 2.1655 -1.8949 H 1 <0> 0.1151 37 H3 -4.0213 1.4132 -0.3210 H 1 <0> 0.1097 38 H4 -3.9088 3.1845 -0.4556 H 1 <0> 0.0891 39 H5 -1.8014 3.4505 0.2797 H 1 <0> 0.1549 40 H6 0.7408 -0.9009 0.6908 H 1 <0> 0.0862 41 H7 -0.2730 -1.2854 -0.7208 H 1 <0> 0.0965 42 H8 1.3542 -0.6023 -0.9532 H 1 <0> 0.0748 43 H9 4.4807 0.4290 -0.0782 H 1 <0> 0.0959 44 H10 4.6136 2.1868 0.1678 H 1 <0> 0.1157 45 H11 5.9417 1.0131 1.8687 H 1 <0> 0.1549 46 H12 4.5508 1.8105 2.6419 H 1 <0> 0.1394 47 H13 6.1775 -1.2948 1.9976 H 1 <0> 0.1281 48 H14 4.7524 -2.3354 2.2310 H 1 <0> 0.1248 49 H15 4.9070 -1.3563 0.7526 H 1 <0> 0.1204 50 H16 5.6303 -0.4529 4.1819 H 1 <0> 0.1391 51 H17 4.1899 0.5712 4.3938 H 1 <0> 0.1348 52 H18 1.9590 -0.4676 4.6149 H 1 <0> 0.1293 53 H19 0.7132 -2.4027 5.4909 H 1 <0> 0.1359 54 H20 1.8691 -4.5445 5.8640 H 1 <0> 0.1362 55 H21 4.2691 -4.7536 5.3542 H 1 <0> 0.1365 56 H22 5.5129 -2.8211 4.4705 H 1 <0> 0.1318 57 H23 -0.6567 2.2717 2.1001 H 1 <0> 0.1390 58 H24 -0.2808 3.2052 4.3471 H 1 <0> 0.1546 59 H25 0.9776 5.3052 4.6132 H 1 <0> 0.1605 60 H26 1.4999 5.5276 0.3863 H 1 <0> 0.1565 61 H27 -3.8300 6.8185 0.4198 H 1 <0> 0.1146 62 H28 -2.4748 7.0986 -0.6996 H 1 <0> 0.0709 63 H29 -3.9182 6.2163 -1.2529 H 1 <0> 0.0740 64 N3 4.3762 -0.2818 2.4790 N.4 1 <0> -0.3981 65 H30 3.3747 -0.3743 2.2726 H 1 <0> 0.4325 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 8 2 6 2 3 1 7 3 4 1 8 3 32 1 9 3 39 1 10 4 5 1 11 4 6 1 12 4 23 1 13 6 10 1 14 6 7 2 15 7 9 1 16 7 8 1 17 9 40 1 18 9 41 1 19 9 42 1 20 10 11 2 21 10 12 1 22 12 13 1 23 13 14 1 24 13 43 1 25 13 44 1 26 14 45 1 27 14 46 1 28 14 64 1 29 15 47 1 30 15 48 1 31 15 49 1 32 15 64 1 33 16 17 1 34 16 50 1 35 16 51 1 36 16 64 1 37 17 22 ar 38 17 18 ar 39 18 19 ar 40 18 52 1 41 19 20 ar 42 19 53 1 43 20 21 ar 44 20 54 1 45 21 22 ar 46 21 55 1 47 22 56 1 48 23 28 ar 49 23 24 ar 50 24 25 ar 51 24 57 1 52 25 26 ar 53 25 58 1 54 26 27 ar 55 26 59 1 56 27 28 ar 57 27 29 1 58 28 60 1 59 29 30 2 60 29 31 1 61 32 33 2 62 32 34 1 63 34 35 1 64 35 61 1 65 35 62 1 66 35 63 1 67 64 65 1 @MOLECULE ZINC43677060 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0171 1.5083 0.0092 C.3 1 <0> -0.1337 2 C2 -0.0160 -0.0179 -0.0060 C.3 1 <0> -0.0499 3 C3 -1.4274 -0.5556 0.0498 C.3 1 <0> -0.1012 4 C4 -2.0322 -0.2257 1.4203 C.3 1 <0> -0.1069 5 C5 -1.2083 -0.8201 2.5586 C.3 1 <0> -0.0402 6 H1 -1.2337 -1.9136 2.4657 H 1 <0> 0.0793 7 C6 -1.8267 -0.4418 3.8801 C.ar 1 <0> -0.0605 8 C7 -3.0589 -1.0059 4.1927 C.ar 1 <0> -0.1015 9 C8 -3.6846 -0.7128 5.3849 C.ar 1 <0> -0.1199 10 C9 -3.0805 0.1543 6.2840 C.ar 1 <0> 0.0988 11 C10 -1.8543 0.7165 5.9736 C.ar 1 <0> -0.1134 12 C11 -1.2264 0.4180 4.7724 C.ar 1 <0> -0.0585 13 C12 0.1073 1.0659 4.4976 C.3 1 <0> -0.0849 14 C13 0.3668 1.0692 2.9846 C.3 1 <0> -0.1137 15 C14 0.2541 -0.3693 2.4983 C.3 1 <0> -0.0621 16 H2 0.8137 -1.0008 3.2211 H 1 <0> 0.0676 17 C15 0.8095 -0.6378 1.1388 C.3 1 <0> -0.0783 18 H3 0.8058 -1.7437 0.9919 H 1 <0> 0.0667 19 C16 2.2254 -0.1588 0.8032 C.3 1 <0> -0.1116 20 C17 2.2828 -0.3415 -0.7411 C.3 1 <0> -0.1573 21 C18 0.8147 -0.4668 -1.2235 C.3 1 <0> 0.1028 22 H4 0.5758 -1.4950 -1.4738 H 1 <0> 0.0586 23 O1 0.5710 0.4056 -2.3244 O.3 1 <0> -0.5570 24 O2 -3.6888 0.4498 7.4629 O.3 1 <0> -0.3017 25 C19 -3.6635 -0.4791 8.4377 C.2 1 <0> 0.6465 26 O3 -3.0269 -1.5028 8.2850 O.2 1 <0> -0.5399 27 N1 -4.3442 -0.2732 9.5826 N.am 1 <0> -0.5911 28 C20 -4.3166 -1.2837 10.6430 C.3 1 <0> 0.1200 29 C21 -3.1469 -0.9999 11.5875 C.3 1 <0> -0.0551 30 Cl1 -3.1130 -2.2435 12.8926 Cl 1 <0> -0.1626 31 C22 -5.1116 0.9610 9.7666 C.3 1 <0> 0.1009 32 C23 -6.5389 0.7552 9.2553 C.3 1 <0> -0.0555 33 Cl2 -7.4834 2.2742 9.4818 Cl 1 <0> -0.1629 34 H5 1.0098 1.8721 0.0459 H 1 <0> 0.0548 35 H6 -0.5023 1.8803 -0.8932 H 1 <0> 0.0630 36 H7 -0.5596 1.8625 0.8858 H 1 <0> 0.0573 37 H8 -2.0316 -0.0966 -0.7377 H 1 <0> 0.0689 38 H9 -1.4185 -1.6392 -0.0963 H 1 <0> 0.0613 39 H10 -2.1098 0.8499 1.5492 H 1 <0> 0.0680 40 H11 -3.0409 -0.6491 1.4650 H 1 <0> 0.0618 41 H12 -3.5288 -1.6813 3.4928 H 1 <0> 0.1297 42 H13 -4.6407 -1.1575 5.6198 H 1 <0> 0.1261 43 H14 -1.3842 1.3935 6.6716 H 1 <0> 0.1295 44 H15 0.0947 2.0906 4.8594 H 1 <0> 0.0784 45 H16 0.8939 0.5031 4.9931 H 1 <0> 0.0797 46 H17 -0.3936 1.6970 2.5208 H 1 <0> 0.0747 47 H18 1.3598 1.4653 2.7896 H 1 <0> 0.0738 48 H19 2.3813 0.8775 1.0834 H 1 <0> 0.0736 49 H20 2.9679 -0.7993 1.2856 H 1 <0> 0.0643 50 H21 2.7583 0.5220 -1.2030 H 1 <0> 0.0741 51 H22 2.8327 -1.2505 -0.9858 H 1 <0> 0.0650 52 H23 1.0648 0.1772 -3.1239 H 1 <0> 0.3746 53 H24 -5.2517 -1.2493 11.2020 H 1 <0> 0.1015 54 H25 -4.1943 -2.2720 10.1999 H 1 <0> 0.1045 55 H26 -2.2118 -1.0343 11.0285 H 1 <0> 0.0988 56 H27 -3.2692 -0.0115 12.0306 H 1 <0> 0.0977 57 H28 -5.1385 1.2176 10.8257 H 1 <0> 0.0993 58 H29 -4.6389 1.7694 9.2089 H 1 <0> 0.1025 59 H30 -6.5119 0.4986 8.1963 H 1 <0> 0.0973 60 H31 -7.0116 -0.0532 9.8131 H 1 <0> 0.0981 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 37 1 10 3 38 1 11 4 5 1 12 4 39 1 13 4 40 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 41 1 21 9 10 ar 22 9 42 1 23 10 11 ar 24 10 24 1 25 11 12 ar 26 11 43 1 27 12 13 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 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 48 1 40 19 49 1 41 20 21 1 42 20 50 1 43 20 51 1 44 21 22 1 45 21 23 1 46 23 52 1 47 24 25 1 48 25 26 2 49 25 27 am 50 27 28 1 51 27 31 1 52 28 29 1 53 28 53 1 54 28 54 1 55 29 30 1 56 29 55 1 57 29 56 1 58 31 32 1 59 31 57 1 60 31 58 1 61 32 33 1 62 32 59 1 63 32 60 1 @MOLECULE ZINC43677065 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0629 1.5210 -0.0100 C.3 1 <0> -0.1334 2 C2 -0.0811 -0.0101 -0.0340 C.3 1 <0> -0.0495 3 C3 -1.4984 -0.5231 -0.0365 C.3 1 <0> -0.1014 4 C4 -1.9797 -0.8244 1.3941 C.3 1 <0> -0.1065 5 C5 -1.2691 0.0775 2.3847 C.3 1 <0> -0.0487 6 H1 -1.3583 1.1104 2.0590 H 1 <0> 0.0907 7 C6 -1.8200 0.0409 3.7826 C.ar 1 <0> -0.0599 8 C7 -3.1548 -0.2528 3.9911 C.ar 1 <0> -0.1019 9 C8 -3.6755 -0.2831 5.2695 C.ar 1 <0> -0.1190 10 C9 -2.8472 -0.0158 6.3500 C.ar 1 <0> 0.0975 11 C10 -1.5119 0.2768 6.1382 C.ar 1 <0> -0.1158 12 C11 -0.9849 0.3127 4.8522 C.ar 1 <0> -0.0592 13 C12 0.4752 0.6491 4.7150 C.3 1 <0> -0.0821 14 C13 0.9242 0.7832 3.2572 C.3 1 <0> -0.1098 15 C14 0.2134 -0.3027 2.4610 C.3 1 <0> -0.0679 16 H2 0.2710 -1.2309 3.0685 H 1 <0> 0.0669 17 C15 0.7545 -0.6192 1.1093 C.3 1 <0> -0.0722 18 H3 0.7567 -1.7239 0.9888 H 1 <0> 0.0694 19 C16 2.1684 -0.1282 0.7709 C.3 1 <0> -0.1125 20 C17 2.2224 -0.2541 -0.7765 C.3 1 <0> -0.1580 21 C18 0.7606 -0.4411 -1.2539 C.3 1 <0> 0.1020 22 H4 0.5584 -1.4802 -1.4866 H 1 <0> 0.0589 23 O1 0.4772 0.4085 -2.3608 O.3 1 <0> -0.5562 24 O2 -3.3469 -0.0404 7.6144 O.3 1 <0> -0.3020 25 C19 -3.5764 -1.2408 8.1803 C.2 1 <0> 0.6462 26 O3 -3.2421 -2.2576 7.6050 O.2 1 <0> -0.5400 27 N1 -4.1769 -1.3143 9.3847 N.am 1 <0> -0.5913 28 C20 -4.4265 -2.6200 10.0003 C.3 1 <0> 0.1200 29 C21 -3.2250 -3.0164 10.8605 C.3 1 <0> -0.0551 30 Cl1 -3.5322 -4.6234 11.6181 Cl 1 <0> -0.1626 31 C22 -4.5799 -0.0884 10.0783 C.3 1 <0> 0.1010 32 C23 -6.0087 0.2802 9.6738 C.3 1 <0> -0.0554 33 Cl2 -6.5047 1.7889 10.5274 Cl 1 <0> -0.1630 34 H5 0.9676 1.8729 -0.0571 H 1 <0> 0.0558 35 H6 -0.6173 1.9044 -0.8666 H 1 <0> 0.0625 36 H7 -0.5262 1.8755 0.9108 H 1 <0> 0.0540 37 H8 -2.1584 0.2223 -0.4965 H 1 <0> 0.0670 38 H9 -1.5561 -1.4368 -0.6413 H 1 <0> 0.0621 39 H10 -3.0594 -0.6632 1.4518 H 1 <0> 0.0669 40 H11 -1.7722 -1.8708 1.6366 H 1 <0> 0.0645 41 H12 -3.8081 -0.4624 3.1565 H 1 <0> 0.1326 42 H13 -4.7193 -0.5132 5.4249 H 1 <0> 0.1269 43 H14 -0.8691 0.4750 6.9837 H 1 <0> 0.1279 44 H15 0.6758 1.5910 5.2273 H 1 <0> 0.0785 45 H16 1.0644 -0.1383 5.1899 H 1 <0> 0.0774 46 H17 0.6539 1.7697 2.8852 H 1 <0> 0.0687 47 H18 2.0036 0.6473 3.1943 H 1 <0> 0.0746 48 H19 2.3219 0.8997 1.0864 H 1 <0> 0.0740 49 H20 2.9151 -0.7791 1.2321 H 1 <0> 0.0647 50 H21 2.6455 0.6521 -1.2094 H 1 <0> 0.0737 51 H22 2.8211 -1.1188 -1.0616 H 1 <0> 0.0649 52 H23 0.9744 0.1909 -3.1611 H 1 <0> 0.3749 53 H24 -5.3177 -2.5626 10.6253 H 1 <0> 0.1014 54 H25 -4.5772 -3.3665 9.2204 H 1 <0> 0.1045 55 H26 -2.3338 -3.0738 10.2355 H 1 <0> 0.0987 56 H27 -3.0744 -2.2699 11.6403 H 1 <0> 0.0977 57 H28 -4.5374 -0.2496 11.1554 H 1 <0> 0.0992 58 H29 -3.9044 0.7223 9.8053 H 1 <0> 0.1024 59 H30 -6.0512 0.4414 8.5966 H 1 <0> 0.0974 60 H31 -6.6842 -0.5305 9.9468 H 1 <0> 0.0981 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 37 1 10 3 38 1 11 4 5 1 12 4 39 1 13 4 40 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 41 1 21 9 10 ar 22 9 42 1 23 10 11 ar 24 10 24 1 25 11 12 ar 26 11 43 1 27 12 13 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 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 48 1 40 19 49 1 41 20 21 1 42 20 50 1 43 20 51 1 44 21 22 1 45 21 23 1 46 23 52 1 47 24 25 1 48 25 26 2 49 25 27 am 50 27 28 1 51 27 31 1 52 28 29 1 53 28 53 1 54 28 54 1 55 29 30 1 56 29 55 1 57 29 56 1 58 31 32 1 59 31 57 1 60 31 58 1 61 32 33 1 62 32 59 1 63 32 60 1 @MOLECULE ZINC00967474 15 15 0 0 0 SMALL USER_CHARGES thiazolidine-4-carboxylic acid @ATOM 1 C1 1.6960 -0.2462 -0.6809 C.3 1 <0> -0.0545 2 C2 2.1302 1.2208 -0.9369 C.3 1 <0> -0.0339 3 H1 1.8767 1.4985 -1.9599 H 1 <0> 0.1504 4 C3 -0.0229 1.8399 0.0122 C.3 1 <0> 0.0358 5 S1 0.0021 -0.0041 0.0020 S.3 1 <0> -0.2258 6 C4 3.6199 1.3407 -0.7427 C.2 1 <0> 0.4627 7 O1 4.0606 1.7833 0.2916 O.co2 1 <0> -0.6058 8 H2 2.3479 -0.7263 0.0489 H 1 <0> 0.1279 9 H3 1.6663 -0.8148 -1.6104 H 1 <0> 0.1424 10 H4 -0.5104 2.2330 -0.8800 H 1 <0> 0.1537 11 H5 -0.4932 2.2233 0.9177 H 1 <0> 0.1646 12 N1 1.4449 2.1322 0.0020 N.4 1 <0> -0.5095 13 H6 1.5970 3.1036 -0.2937 H 1 <0> 0.4373 14 H7 1.8257 1.9983 0.9461 H 1 <0> 0.4431 15 O2 4.4571 0.9559 -1.7188 O.co2 1 <0> -0.6883 @BOND 1 1 5 1 2 1 2 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 6 1 7 2 12 1 8 4 5 1 9 4 10 1 10 4 11 1 11 4 12 1 12 6 7 2 13 6 15 1 14 12 13 1 15 12 14 1 @MOLECULE ZINC01493878 48 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.0955 -5.0083 -6.9234 C.3 1 <0> 0.0847 2 N1 -1.5520 -4.3038 -5.7228 N.am 1 <0> -0.7137 3 C2 -1.8827 -5.0004 -4.6175 C.2 1 <0> 0.5696 4 O1 -1.8023 -6.2129 -4.6168 O.2 1 <0> -0.5284 5 C3 -2.3445 -4.2878 -3.4031 C.ar 1 <0> 0.1129 6 C4 -2.6788 -5.0128 -2.2640 C.ar 1 <0> -0.1883 7 C5 -3.1110 -4.3279 -1.1310 C.ar 1 <0> 0.1595 8 C6 -3.1903 -2.9389 -1.1877 C.ar 1 <0> -0.1766 9 C7 -2.8404 -2.2885 -2.3571 C.ar 1 <0> 0.1349 10 N2 -2.4302 -2.9626 -3.4105 N.ar 1 <0> -0.4815 11 O2 -3.4471 -4.9979 0.0005 O.3 1 <0> -0.2437 12 C8 -3.4462 -6.3570 -0.0383 C.ar 1 <0> 0.0568 13 C9 -2.2447 -7.0505 -0.0178 C.ar 1 <0> -0.1074 14 C10 -2.2431 -8.4307 -0.0577 C.ar 1 <0> -0.1009 15 C11 -3.4442 -9.1246 -0.1179 C.ar 1 <0> 0.1671 16 C12 -4.6464 -8.4301 -0.1379 C.ar 1 <0> -0.1272 17 C13 -4.6469 -7.0500 -0.0928 C.ar 1 <0> -0.0940 18 N3 -3.4432 -10.5252 -0.1588 N.am 1 <0> -0.6776 19 C14 -2.5108 -11.2187 0.5239 C.2 1 <0> 0.7077 20 O3 -1.6217 -10.6297 1.1080 O.2 1 <0> -0.5493 21 N4 -2.5639 -12.5649 0.5593 N.am 1 <0> -0.6795 22 C15 -1.6655 -13.2800 1.3600 C.ar 1 <0> 0.1700 23 C16 -1.2529 -12.7583 2.5792 C.ar 1 <0> -0.0742 24 C17 -0.3670 -13.4659 3.3674 C.ar 1 <0> -0.0871 25 C18 0.1097 -14.6941 2.9434 C.ar 1 <0> -0.0077 26 C19 -0.2993 -15.2159 1.7290 C.ar 1 <0> -0.1564 27 C20 -1.1898 -14.5147 0.9394 C.ar 1 <0> -0.0879 28 C21 0.2222 -16.5533 1.2702 C.3 1 <0> 0.5112 29 F1 -0.3299 -16.8663 0.0234 F 1 <0> -0.1743 30 F2 1.6160 -16.4983 1.1626 F 1 <0> -0.1671 31 F3 -0.1354 -17.5367 2.1987 F 1 <0> -0.1677 32 Cl1 1.2234 -15.5812 3.9366 Cl 1 <0> -0.0394 33 H1 -0.8760 -4.2843 -7.7081 H 1 <0> 0.0803 34 H2 -0.1948 -5.5764 -6.6909 H 1 <0> 0.0631 35 H3 -1.8761 -5.6883 -7.2645 H 1 <0> 0.0629 36 H4 -1.6162 -3.3359 -5.7233 H 1 <0> 0.4141 37 H5 -2.6047 -6.0902 -2.2584 H 1 <0> 0.1546 38 H6 -3.5217 -2.3755 -0.3280 H 1 <0> 0.1523 39 H7 -2.9005 -1.2112 -2.4052 H 1 <0> 0.1747 40 H8 -1.3104 -6.5106 0.0290 H 1 <0> 0.1364 41 H9 -1.3078 -8.9704 -0.0424 H 1 <0> 0.1514 42 H10 -5.5809 -8.9693 -0.1851 H 1 <0> 0.1386 43 H11 -5.5820 -6.5098 -0.1039 H 1 <0> 0.1400 44 H12 -4.1137 -10.9957 -0.6785 H 1 <0> 0.4131 45 H13 -3.2246 -13.0383 0.0299 H 1 <0> 0.4146 46 H14 -1.6244 -11.7997 2.9103 H 1 <0> 0.1546 47 H15 -0.0456 -13.0604 4.3154 H 1 <0> 0.1524 48 H16 -1.5123 -14.9245 -0.0064 H 1 <0> 0.1525 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 am 6 2 36 1 7 3 4 2 8 3 5 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 6 37 1 13 7 8 ar 14 7 11 1 15 8 9 ar 16 8 38 1 17 9 10 ar 18 9 39 1 19 11 12 1 20 12 17 ar 21 12 13 ar 22 13 14 ar 23 13 40 1 24 14 15 ar 25 14 41 1 26 15 16 ar 27 15 18 1 28 16 17 ar 29 16 42 1 30 17 43 1 31 18 19 am 32 18 44 1 33 19 20 2 34 19 21 am 35 21 22 1 36 21 45 1 37 22 27 ar 38 22 23 ar 39 23 24 ar 40 23 46 1 41 24 25 ar 42 24 47 1 43 25 26 ar 44 25 32 1 45 26 27 ar 46 26 28 1 47 27 48 1 48 28 29 1 49 28 30 1 50 28 31 1 @MOLECULE ZINC03830892 36 35 0 0 0 SMALL USER_CHARGES 2-amino-5-[1-(carboxymethylcarbamoyl)-2-sulfanyl-ethyl]amino-5-oxo-pentanoic acid @ATOM 1 C1 2.5551 4.1869 0.0001 C.3 1 <0> -0.1140 2 C2 1.1197 3.6573 0.0110 C.3 1 <0> -0.1493 3 C3 1.1401 2.1505 0.0027 C.2 1 <0> 0.5132 4 O1 2.1985 1.5584 -0.0106 O.2 1 <0> -0.4977 5 N1 -0.0178 1.4608 0.0101 N.am 1 <0> -0.7103 6 C4 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1469 7 H1 0.8543 -0.3591 0.5815 H 1 <0> 0.1277 8 C5 0.1210 -0.5046 -1.4389 C.3 1 <0> -0.0925 9 S1 1.7226 0.0009 -2.1244 S.3 1 <0> -0.1791 10 C6 -1.2729 -0.5271 0.6119 C.2 1 <0> 0.5090 11 O2 -2.1152 0.2475 1.0137 O.2 1 <0> -0.5471 12 N2 -1.4771 -1.8556 0.7108 N.am 1 <0> -0.6929 13 C7 -2.7165 -2.3641 1.3036 C.3 1 <0> 0.0748 14 C8 -2.6961 -3.8709 1.2954 C.2 1 <0> 0.4582 15 O3 -1.7439 -4.4597 0.8409 O.co2 1 <0> -0.6336 16 C9 2.5343 5.7167 0.0086 C.3 1 <0> -0.0163 17 H2 1.9481 6.0675 0.8579 H 1 <0> 0.1394 18 C10 3.9439 6.2376 0.1217 C.2 1 <0> 0.4591 19 O4 4.5263 6.6237 -0.8640 O.co2 1 <0> -0.6187 20 H3 3.0822 3.8258 0.8832 H 1 <0> 0.1204 21 H4 3.0652 3.8354 -0.8966 H 1 <0> 0.0945 22 H5 0.5925 4.0184 -0.8721 H 1 <0> 0.0834 23 H6 0.6095 4.0088 0.9078 H 1 <0> 0.1069 24 H7 -0.8643 1.9343 0.0167 H 1 <0> 0.4096 25 H8 0.0465 -1.5919 -1.4531 H 1 <0> 0.1029 26 H9 -0.6823 -0.0775 -2.0393 H 1 <0> 0.0901 27 H10 1.7101 -0.4899 -3.3766 H 1 <0> 0.0461 28 H11 -0.8034 -2.4751 0.3894 H 1 <0> 0.4108 29 H12 -2.8013 -2.0075 2.3302 H 1 <0> 0.0776 30 H13 -3.5688 -2.0091 0.7242 H 1 <0> 0.0766 31 H14 1.8463 7.2106 -1.2298 H 1 <0> 0.4319 32 H15 2.4561 5.8931 -2.0411 H 1 <0> 0.4353 33 O5 -3.7357 -4.5590 1.7929 O.co2 1 <0> -0.7529 34 O6 4.5524 6.2727 1.3176 O.co2 1 <0> -0.7019 35 N3 1.9078 6.1938 -1.2369 N.4 1 <0> -0.6274 36 H16 0.9619 5.8014 -1.3108 H 1 <0> 0.4193 @BOND 1 1 2 1 2 1 16 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 24 1 12 6 7 1 13 6 8 1 14 6 10 1 15 8 9 1 16 8 25 1 17 8 26 1 18 9 27 1 19 10 11 2 20 10 12 am 21 12 13 1 22 12 28 1 23 13 14 1 24 13 29 1 25 13 30 1 26 14 15 2 27 14 33 1 28 16 17 1 29 16 18 1 30 16 35 1 31 18 19 2 32 18 34 1 33 31 35 1 34 32 35 1 35 35 36 1 @MOLECULE ZINC04474682 70 71 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.5779 -5.6561 5.5271 C.3 1 <0> -0.1501 2 C2 1.9464 -5.2045 4.2087 C.3 1 <0> 0.0770 3 C3 2.8831 -5.5508 3.0496 C.3 1 <0> -0.1718 4 O1 0.6960 -5.8717 4.0263 O.3 1 <0> -0.3500 5 C4 -0.2494 -5.2161 3.3347 C.2 1 <0> 0.4590 6 O2 -0.0227 -4.1124 2.8986 O.2 1 <0> -0.5057 7 C5 -1.5934 -5.8568 3.1021 C.3 1 <0> -0.1144 8 C6 -2.4786 -4.9061 2.2937 C.3 1 <0> -0.1031 9 C7 -3.8431 -5.5565 2.0576 C.3 1 <0> -0.0997 10 C8 -4.7150 -4.6201 1.2614 C.2 1 <0> -0.1608 11 C9 -5.3012 -5.0413 0.1682 C.2 1 <0> -0.1529 12 C10 -5.2450 -6.5009 -0.2024 C.3 1 <0> -0.0825 13 C11 -6.6642 -7.0229 -0.4357 C.3 1 <0> -0.0684 14 H1 -7.1568 -6.4320 -1.2079 H 1 <0> 0.0842 15 C12 -6.6192 -8.5070 -0.8542 C.3 1 <0> 0.1041 16 H2 -7.4161 -8.7274 -1.5645 H 1 <0> 0.0656 17 C13 -6.8424 -9.2816 0.4684 C.3 1 <0> -0.1922 18 C14 -7.8880 -8.4073 1.2042 C.3 1 <0> 0.1084 19 H3 -8.8898 -8.6116 0.8263 H 1 <0> 0.0653 20 C15 -7.4713 -6.9583 0.8727 C.3 1 <0> -0.0515 21 H4 -6.8520 -6.5551 1.6739 H 1 <0> 0.0971 22 C16 -8.6946 -6.0990 0.6828 C.2 1 <0> -0.1245 23 C17 -8.8625 -5.0270 1.4169 C.2 1 <0> -0.1919 24 C18 -10.0858 -4.1677 1.2269 C.3 1 <0> 0.1435 25 H5 -9.7869 -3.1865 0.8580 H 1 <0> 0.1198 26 C19 -10.8112 -4.0102 2.5648 C.3 1 <0> 0.0309 27 O3 -11.9039 -3.1024 2.4102 O.3 1 <0> -0.2999 28 C20 -12.6572 -2.8502 3.5128 C.ar 1 <0> 0.1318 29 C21 -12.3475 -3.4595 4.7203 C.ar 1 <0> -0.1793 30 C22 -13.1144 -3.2012 5.8397 C.ar 1 <0> -0.0778 31 C23 -14.1902 -2.3361 5.7576 C.ar 1 <0> -0.1118 32 C24 -14.5011 -1.7281 4.5556 C.ar 1 <0> -0.1427 33 C25 -13.7336 -1.9788 3.4344 C.ar 1 <0> -0.1027 34 C26 -15.6744 -0.7863 4.4697 C.3 1 <0> 0.5102 35 F1 -16.2872 -0.6892 5.7235 F 1 <0> -0.1745 36 F2 -15.2292 0.4780 4.0690 F 1 <0> -0.1739 37 F3 -16.5960 -1.2735 3.5367 F 1 <0> -0.1739 38 O4 -10.9602 -4.7862 0.2809 O.3 1 <0> -0.5469 39 O5 -7.8297 -8.6375 2.6133 O.3 1 <0> -0.5608 40 O6 -5.3459 -8.8296 -1.4170 O.3 1 <0> -0.5567 41 H6 3.5317 -5.1472 5.6662 H 1 <0> 0.0784 42 H7 1.9106 -5.4094 6.3529 H 1 <0> 0.0642 43 H8 2.7413 -6.7335 5.5014 H 1 <0> 0.0680 44 H9 1.7830 -4.1271 4.2344 H 1 <0> 0.0830 45 H10 3.8369 -5.0418 3.1887 H 1 <0> 0.0750 46 H11 3.0465 -6.6281 3.0239 H 1 <0> 0.0664 47 H12 2.4332 -5.2290 2.1103 H 1 <0> 0.0605 48 H13 -1.4616 -6.7877 2.5507 H 1 <0> 0.1060 49 H14 -2.0668 -6.0666 4.0613 H 1 <0> 0.1060 50 H15 -2.6103 -3.9752 2.8452 H 1 <0> 0.0721 51 H16 -2.0052 -4.6963 1.3346 H 1 <0> 0.0731 52 H17 -3.7113 -6.4874 1.5062 H 1 <0> 0.0795 53 H18 -4.3165 -5.7663 3.0168 H 1 <0> 0.0709 54 H19 -4.8564 -3.6017 1.5920 H 1 <0> 0.1082 55 H20 -5.8249 -4.3425 -0.4673 H 1 <0> 0.1080 56 H21 -4.6590 -6.6221 -1.1135 H 1 <0> 0.0821 57 H22 -4.7793 -7.0636 0.6067 H 1 <0> 0.0785 58 H23 -7.2412 -10.2766 0.2708 H 1 <0> 0.0721 59 H24 -5.9173 -9.3419 1.0416 H 1 <0> 0.0880 60 H25 -9.4329 -6.3668 -0.0586 H 1 <0> 0.1203 61 H26 -8.1242 -4.7592 2.1582 H 1 <0> 0.1221 62 H27 -11.1877 -4.9799 2.8903 H 1 <0> 0.0698 63 H28 -10.1179 -3.6207 3.3103 H 1 <0> 0.0762 64 H29 -11.5077 -4.1355 4.7848 H 1 <0> 0.1370 65 H30 -12.8739 -3.6755 6.7797 H 1 <0> 0.1394 66 H31 -14.7886 -2.1355 6.6340 H 1 <0> 0.1415 67 H32 -13.9742 -1.5001 2.4967 H 1 <0> 0.1432 68 H33 -11.2667 -5.6646 0.5444 H 1 <0> 0.3747 69 H34 -8.0275 -9.5481 2.8716 H 1 <0> 0.3801 70 H35 -5.2621 -9.7512 -1.6978 H 1 <0> 0.3789 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 2 4 1 7 2 44 1 8 3 45 1 9 3 46 1 10 3 47 1 11 4 5 1 12 5 6 2 13 5 7 1 14 7 8 1 15 7 48 1 16 7 49 1 17 8 9 1 18 8 50 1 19 8 51 1 20 9 10 1 21 9 52 1 22 9 53 1 23 10 11 2 24 10 54 1 25 11 12 1 26 11 55 1 27 12 13 1 28 12 56 1 29 12 57 1 30 13 14 1 31 13 20 1 32 13 15 1 33 15 16 1 34 15 17 1 35 15 40 1 36 17 18 1 37 17 58 1 38 17 59 1 39 18 19 1 40 18 20 1 41 18 39 1 42 20 21 1 43 20 22 1 44 22 23 2 45 22 60 1 46 23 24 1 47 23 61 1 48 24 25 1 49 24 26 1 50 24 38 1 51 26 27 1 52 26 62 1 53 26 63 1 54 27 28 1 55 28 33 ar 56 28 29 ar 57 29 30 ar 58 29 64 1 59 30 31 ar 60 30 65 1 61 31 32 ar 62 31 66 1 63 32 33 ar 64 32 34 1 65 33 67 1 66 34 35 1 67 34 36 1 68 34 37 1 69 38 68 1 70 39 69 1 71 40 70 1 @MOLECULE ZINC03830894 36 35 0 0 0 SMALL USER_CHARGES 2-amino-5-[1-(carboxymethylcarbamoyl)-2-sulfanyl-ethyl]amino-5-oxo-pentanoic acid @ATOM 1 C1 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1140 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1494 3 C3 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.5132 4 O1 -1.7359 2.2682 -1.0884 O.2 1 <0> -0.4979 5 N1 -0.2884 1.2723 -2.4431 N.am 1 <0> -0.7105 6 C4 -0.9970 1.7576 -3.6299 C.3 1 <0> 0.1479 7 H1 -1.4009 2.7504 -3.4314 H 1 <0> 0.1269 8 C5 -2.1412 0.7998 -3.9680 C.3 1 <0> -0.0947 9 S1 -3.3679 0.8277 -2.6319 S.3 1 <0> -0.1778 10 C6 -0.0405 1.8277 -4.7924 C.2 1 <0> 0.5094 11 O2 1.1189 1.5041 -4.6440 O.2 1 <0> -0.5489 12 N2 -0.4735 2.2499 -5.9968 N.am 1 <0> -0.6927 13 C7 0.4564 2.3180 -7.1268 C.3 1 <0> 0.0749 14 C8 -0.2725 2.8173 -8.3477 C.2 1 <0> 0.4580 15 O3 -1.4480 3.0883 -8.2808 O.co2 1 <0> -0.6331 16 C9 0.0111 1.0724 2.5063 C.3 1 <0> -0.0162 17 H2 0.1037 -0.0125 2.4560 H 1 <0> 0.1393 18 C10 -0.7607 1.4538 3.7432 C.2 1 <0> 0.4591 19 O4 -0.4228 2.4141 4.3940 O.co2 1 <0> -0.6186 20 H3 -0.7436 2.6691 1.2728 H 1 <0> 0.0921 21 H4 -1.7514 1.2020 1.2746 H 1 <0> 0.1226 22 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1073 23 H6 1.0099 1.4631 0.0003 H 1 <0> 0.0829 24 H7 0.5068 0.7259 -2.5426 H 1 <0> 0.4096 25 H8 -2.6123 1.1112 -4.9003 H 1 <0> 0.1021 26 H9 -1.7482 -0.2108 -4.0794 H 1 <0> 0.0906 27 H10 -4.3111 -0.0409 -3.0380 H 1 <0> 0.0487 28 H11 -1.4008 2.5087 -6.1155 H 1 <0> 0.4111 29 H12 1.2715 3.0004 -6.8860 H 1 <0> 0.0770 30 H13 0.8602 1.3253 -7.3254 H 1 <0> 0.0768 31 H14 1.2906 2.6822 2.6059 H 1 <0> 0.4354 32 H15 1.8819 1.3083 3.3328 H 1 <0> 0.4319 33 O5 0.3843 2.9608 -9.5096 O.co2 1 <0> -0.7531 34 O6 -1.8237 0.7269 4.1217 O.co2 1 <0> -0.7020 35 N3 1.3586 1.6682 2.5364 N.4 1 <0> -0.6278 36 H16 1.8549 1.4242 1.6714 H 1 <0> 0.4197 @BOND 1 1 2 1 2 1 16 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 22 1 7 2 23 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 24 1 12 6 7 1 13 6 8 1 14 6 10 1 15 8 9 1 16 8 25 1 17 8 26 1 18 9 27 1 19 10 11 2 20 10 12 am 21 12 13 1 22 12 28 1 23 13 14 1 24 13 29 1 25 13 30 1 26 14 15 2 27 14 33 1 28 16 17 1 29 16 18 1 30 16 35 1 31 18 19 2 32 18 34 1 33 31 35 1 34 32 35 1 35 35 36 1 @MOLECULE ZINC00517836 44 48 0 0 0 SMALL USER_CHARGES methoxy-methyl-BLAHone @ATOM 1 C1 -4.2521 1.2898 -0.1355 C.3 1 <0> -0.0480 2 C2 -2.1166 1.3701 -1.2705 C.3 1 <0> -0.0031 3 C3 -0.7071 1.9732 -1.2288 C.3 1 <0> -0.1271 4 C4 -0.0199 1.5033 0.0515 C.3 1 <0> -0.0534 5 C5 -0.0021 -0.0047 0.0942 C.ar 1 <0> -0.1598 6 C6 -0.9913 -0.8252 0.5866 C.ar 1 <0> -0.0893 7 C7 -0.7503 -2.1844 0.4928 C.ar 1 <0> -0.0860 8 C8 0.4542 -2.6462 -0.0127 C.ar 1 <0> -0.1654 9 C9 1.4802 -1.8020 -0.4309 C.ar 1 <0> 0.1371 10 C10 1.2415 -0.4247 -0.3548 C.ar 1 <0> 0.0885 11 O1 2.0297 0.6403 -0.6147 O.3 1 <0> -0.2573 12 C11 1.4705 1.8153 0.0455 C.3 1 <0> 0.0761 13 H1 1.6273 2.6840 -0.4244 H 1 <0> 0.1392 14 C12 2.0468 1.8648 1.4294 C.2 1 <0> 0.3301 15 O2 3.2251 1.6406 1.5702 O.2 1 <0> -0.4067 16 C13 1.2298 2.1799 2.6462 C.3 1 <0> -0.1531 17 C14 -0.1329 1.4910 2.5506 C.3 1 <0> -0.1123 18 C15 -0.8220 1.9449 1.2650 C.3 1 <0> -0.0840 19 H2 -0.9157 3.0309 1.2651 H 1 <0> 0.1122 20 C16 -2.2089 1.3037 1.1625 C.3 1 <0> 0.0473 21 H3 -2.8032 1.6558 2.0056 H 1 <0> 0.1415 22 C17 -2.1979 -0.2147 1.2229 C.3 1 <0> -0.0851 23 O3 2.6607 -2.2938 -0.8934 O.3 1 <0> -0.2996 24 C18 2.8011 -3.7154 -0.9308 C.3 1 <0> 0.0220 25 H4 -4.7746 1.5695 0.7793 H 1 <0> 0.1251 26 H5 -4.7501 1.7444 -0.9919 H 1 <0> 0.1254 27 H6 -4.2624 0.2052 -0.2427 H 1 <0> 0.1254 28 H7 -2.0443 0.2833 -1.3132 H 1 <0> 0.1353 29 H8 -2.6386 1.7333 -2.1558 H 1 <0> 0.1340 30 H9 -0.7731 3.0612 -1.2321 H 1 <0> 0.1024 31 H10 -0.1381 1.6368 -2.0956 H 1 <0> 0.1203 32 H11 -1.5036 -2.8879 0.8152 H 1 <0> 0.1379 33 H12 0.6052 -3.7131 -0.0858 H 1 <0> 0.1416 34 H13 1.7072 1.8534 3.4620 H 1 <0> 0.0972 35 H14 1.0863 3.2581 2.7167 H 1 <0> 0.1123 36 H15 0.0046 0.4099 2.5296 H 1 <0> 0.0873 37 H16 -0.7436 1.7675 3.4100 H 1 <0> 0.0976 38 H17 -3.0875 -0.5910 0.7177 H 1 <0> 0.1010 39 H18 -2.2358 -0.5232 2.2676 H 1 <0> 0.1227 40 H19 3.7866 -3.9731 -1.3188 H 1 <0> 0.1110 41 H20 2.6903 -4.1181 0.0760 H 1 <0> 0.0618 42 H21 2.0335 -4.1394 -1.5782 H 1 <0> 0.0615 43 N1 -2.8688 1.7982 -0.0684 N.4 1 <0> -0.3943 44 H22 -2.8923 2.8243 -0.0412 H 1 <0> 0.4308 @BOND 1 1 25 1 2 1 26 1 3 1 27 1 4 1 43 1 5 2 3 1 6 2 28 1 7 2 29 1 8 2 43 1 9 3 4 1 10 3 30 1 11 3 31 1 12 4 12 1 13 4 18 1 14 4 5 1 15 5 10 ar 16 5 6 ar 17 6 22 1 18 6 7 ar 19 7 8 ar 20 7 32 1 21 8 9 ar 22 8 33 1 23 9 10 ar 24 9 23 1 25 10 11 1 26 11 12 1 27 12 13 1 28 12 14 1 29 14 15 2 30 14 16 1 31 16 17 1 32 16 34 1 33 16 35 1 34 17 18 1 35 17 36 1 36 17 37 1 37 18 19 1 38 18 20 1 39 20 21 1 40 20 22 1 41 20 43 1 42 22 38 1 43 22 39 1 44 23 24 1 45 24 40 1 46 24 41 1 47 24 42 1 48 43 44 1 @MOLECULE ZINC01489478 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3794 0.0096 C.ar 1 <0> -0.0817 2 C2 1.1707 2.0873 0.0021 C.ar 1 <0> -0.1335 3 C3 2.3795 1.4131 -0.0131 C.ar 1 <0> 0.0887 4 C4 2.4004 0.0287 -0.0208 C.ar 1 <0> -0.1440 5 C5 1.2126 -0.6807 -0.0132 C.ar 1 <0> 0.1171 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.0839 7 F1 -1.1585 -0.6956 0.0099 F 1 <0> -0.1067 8 F2 1.2319 -2.0315 -0.0211 F 1 <0> -0.1030 9 F3 3.5392 2.1060 -0.0209 F 1 <0> -0.1333 10 C7 1.1490 3.5942 0.0099 C.3 1 <0> -0.0986 11 C8 1.4054 4.1005 1.4307 C.3 1 <0> 0.0506 12 H1 0.6827 3.6519 2.1123 H 1 <0> 0.1580 13 C9 1.2602 5.6233 1.4634 C.3 1 <0> -0.1765 14 C10 1.3912 6.1100 2.8836 C.2 1 <0> 0.5209 15 O1 1.5819 5.3170 3.7813 O.2 1 <0> -0.5393 16 N1 1.2964 7.4265 3.1563 N.am 1 <0> -0.6081 17 C11 1.4271 7.9249 4.5338 C.3 1 <0> 0.0952 18 C12 2.6637 8.8263 4.6301 C.3 1 <0> 0.0730 19 N2 2.6784 9.7446 3.4923 N.pl3 1 <0> -0.4438 20 C13 1.9779 9.5775 2.3419 C.2 1 <0> 0.1760 21 N3 2.2506 10.5825 1.5682 N.2 1 <0> -0.2525 22 N4 3.0752 11.3728 2.1663 N.2 1 <0> -0.2118 23 C14 3.3627 10.8973 3.3507 C.2 1 <0> 0.0959 24 C15 4.2850 11.5213 4.3661 C.3 1 <0> 0.5693 25 F4 4.5356 12.8516 4.0130 F 1 <0> -0.1374 26 F5 3.6850 11.4792 5.6292 F 1 <0> -0.1626 27 F6 5.4907 10.8124 4.3986 F 1 <0> -0.1586 28 C16 1.0648 8.4092 2.0807 C.3 1 <0> 0.1933 29 N5 2.7650 3.7293 1.8450 N.4 1 <0> -0.6399 30 H2 -0.9593 1.9064 0.0260 H 1 <0> 0.1694 31 H3 3.3436 -0.4973 -0.0330 H 1 <0> 0.1718 32 H4 1.9247 3.9721 -0.6560 H 1 <0> 0.1136 33 H5 0.1750 3.9453 -0.3307 H 1 <0> 0.1379 34 H6 2.0400 6.0758 0.8509 H 1 <0> 0.1296 35 H7 0.2823 5.9035 1.0720 H 1 <0> 0.1549 36 H8 0.5381 8.4969 4.7998 H 1 <0> 0.1034 37 H9 1.5366 7.0825 5.2169 H 1 <0> 0.1347 38 H10 2.6273 9.3968 5.5581 H 1 <0> 0.1263 39 H11 3.5641 8.2122 4.6141 H 1 <0> 0.1076 40 H12 1.2983 7.9641 1.1135 H 1 <0> 0.1300 41 H13 0.0267 8.7414 2.0975 H 1 <0> 0.1270 42 H14 2.8608 2.7250 1.8234 H 1 <0> 0.4308 43 H15 3.4341 4.1445 1.2141 H 1 <0> 0.4312 44 H16 2.9341 4.0632 2.7820 H 1 <0> 0.4409 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 2 10 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 31 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 10 11 1 14 10 32 1 15 10 33 1 16 11 12 1 17 11 13 1 18 11 29 1 19 13 14 1 20 13 34 1 21 13 35 1 22 14 15 2 23 14 16 am 24 16 28 1 25 16 17 1 26 17 18 1 27 17 36 1 28 17 37 1 29 18 19 1 30 18 38 1 31 18 39 1 32 19 23 1 33 19 20 1 34 20 21 2 35 20 28 1 36 21 22 1 37 22 23 2 38 23 24 1 39 24 25 1 40 24 26 1 41 24 27 1 42 28 40 1 43 28 41 1 44 29 42 1 45 29 43 1 46 29 44 1 @MOLECULE ZINC05004658 33 33 0 0 0 SMALL USER_CHARGES (2R,3S)-3-[(4Z,7Z)-nona-4,7-dienoyl]oxirane-2-carboxamide @ATOM 1 C1 -0.1670 0.1232 3.9291 C.3 1 <0> -0.1286 2 C2 0.9277 -0.8635 3.6142 C.2 1 <0> -0.1631 3 C3 1.4748 -0.8771 2.4239 C.2 1 <0> -0.1559 4 C4 1.0095 0.0940 1.3696 C.3 1 <0> -0.0834 5 C5 2.1892 0.8744 0.8498 C.2 1 <0> -0.1423 6 C6 2.4249 0.9252 -0.4379 C.2 1 <0> -0.1655 7 C7 1.4206 0.3626 -1.4105 C.3 1 <0> -0.0939 8 C8 1.1096 1.4075 -2.4840 C.3 1 <0> -0.1435 9 C9 0.1054 0.8449 -3.4566 C.2 1 <0> 0.3518 10 O1 -0.3995 -0.2320 -3.2479 O.2 1 <0> -0.4234 11 C10 -0.2689 1.6263 -4.6896 C.3 1 <0> -0.0266 12 H1 0.3439 2.4107 -4.7859 H 1 <0> 0.1458 13 C11 -1.7464 1.6706 -5.0845 C.3 1 <0> -0.0007 14 H2 -2.1206 2.5822 -5.5503 H 1 <0> 0.1702 15 O2 -0.7841 0.9001 -5.8073 O.3 1 <0> -0.3030 16 C12 -2.7284 0.9298 -4.2139 C.2 1 <0> 0.5410 17 O3 -3.0280 1.3727 -3.1253 O.2 1 <0> -0.5234 18 N1 -3.2737 -0.2249 -4.6450 N.am 1 <0> -0.8333 19 H3 0.2105 1.1377 3.8012 H 1 <0> 0.0659 20 H4 -1.0077 -0.0394 3.2546 H 1 <0> 0.0655 21 H5 -0.4955 -0.0151 4.9591 H 1 <0> 0.0596 22 H6 1.2612 -1.5594 4.3697 H 1 <0> 0.1089 23 H7 2.2593 -1.5842 2.1983 H 1 <0> 0.1085 24 H8 0.2824 0.7804 1.8035 H 1 <0> 0.0806 25 H9 0.5467 -0.4546 0.5493 H 1 <0> 0.0857 26 H10 2.8403 1.3919 1.5387 H 1 <0> 0.1116 27 H11 3.3389 1.3702 -0.8024 H 1 <0> 0.1133 28 H12 0.5049 0.1045 -0.8786 H 1 <0> 0.0852 29 H13 1.8315 -0.5306 -1.8811 H 1 <0> 0.0760 30 H14 0.7326 2.2269 -2.0522 H 1 <0> 0.0979 31 H15 2.0254 1.6656 -3.0158 H 1 <0> 0.1040 32 H16 -2.9786 -0.6182 -5.4811 H 1 <0> 0.4073 33 H17 -3.9612 -0.6626 -4.1191 H 1 <0> 0.4078 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 2 6 2 22 1 7 3 4 1 8 3 23 1 9 4 5 1 10 4 24 1 11 4 25 1 12 5 6 2 13 5 26 1 14 6 7 1 15 6 27 1 16 7 8 1 17 7 28 1 18 7 29 1 19 8 9 1 20 8 30 1 21 8 31 1 22 9 10 2 23 9 11 1 24 11 12 1 25 11 15 1 26 11 13 1 27 13 14 1 28 13 15 1 29 13 16 1 30 16 17 2 31 16 18 am 32 18 32 1 33 18 33 1 @MOLECULE ZINC00896569 25 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3759 0.0096 C.ar 1 <0> -0.2039 2 C2 1.1783 2.0936 0.0021 C.ar 1 <0> 0.3518 3 C3 2.3810 1.3999 -0.0038 C.ar 1 <0> -0.7407 4 C4 2.3964 0.0208 -0.0214 C.ar 1 <0> 0.1321 5 C5 1.2071 -0.6851 -0.0176 C.ar 1 <0> -0.7354 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1328 7 Cl1 -1.4912 -0.8892 0.0171 Cl 1 <0> -0.0188 8 S1 1.2257 -2.4469 -0.0375 S.o2 1 <0> 2.7031 9 O1 0.3240 -2.8510 -1.0587 O.2 1 <0> -0.9443 10 O2 2.5915 -2.8387 -0.0283 O.2 1 <0> -0.9548 11 N1 0.5765 -2.9596 1.3971 N.pl3 1 <0> -1.2437 12 S2 3.9039 2.2965 0.0305 S.o2 1 <0> 2.6932 13 O3 4.3999 2.2217 1.3600 O.2 1 <0> -0.9405 14 O4 4.6592 1.8751 -1.0969 O.2 1 <0> -0.9403 15 N2 3.4681 3.8842 -0.2385 N.pl3 1 <0> -1.1218 16 C7 2.2292 4.3347 0.4274 C.3 1 <0> 0.3376 17 N3 1.1255 3.4848 -0.0123 N.pl3 1 <0> -0.7460 18 H1 -0.9601 1.9014 0.0260 H 1 <0> 0.1549 19 H2 3.3378 -0.5082 -0.0387 H 1 <0> 0.1652 20 H3 0.1003 -3.8036 1.4398 H 1 <0> 0.4246 21 H4 0.6725 -2.4160 2.1947 H 1 <0> 0.4182 22 H5 3.9962 4.4753 -0.7977 H 1 <0> 0.4321 23 H6 2.3449 4.2538 1.5082 H 1 <0> 0.0995 24 H7 2.0240 5.3702 0.1559 H 1 <0> 0.1254 25 H8 0.3146 3.9114 -0.3308 H 1 <0> 0.4197 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 17 1 5 2 3 ar 6 3 4 ar 7 3 12 1 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 8 1 12 6 7 1 13 8 9 2 14 8 10 2 15 8 11 1 16 11 20 1 17 11 21 1 18 12 13 2 19 12 14 2 20 12 15 1 21 15 16 1 22 15 22 1 23 16 17 1 24 16 23 1 25 16 24 1 26 17 25 1 @MOLECULE ZINC11616368 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1827 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0211 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1459 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1423 5 C4 0.8719 -2.0337 1.1708 C.3 1 <0> -0.0891 6 C5 1.6008 -2.5330 2.3917 C.ar 1 <0> -0.1019 7 C6 2.9789 -2.6409 2.3781 C.ar 1 <0> -0.1123 8 C7 3.6475 -3.0988 3.4980 C.ar 1 <0> -0.1127 9 C8 2.9380 -3.4484 4.6317 C.ar 1 <0> -0.1107 10 C9 1.5600 -3.3396 4.6457 C.ar 1 <0> -0.1144 11 C10 0.8918 -2.8776 3.5272 C.ar 1 <0> -0.1182 12 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.5140 13 C11 -2.0500 -0.1262 -1.2343 C.3 1 <0> -0.0108 14 H2 -1.9864 0.9545 -1.3619 H 1 <0> 0.1533 15 C12 -1.3715 -0.8201 -2.4171 C.3 1 <0> -0.1788 16 C13 -3.5198 -0.5466 -1.1711 C.3 1 <0> 0.1404 17 H3 -4.0198 -0.2599 -2.0962 H 1 <0> 0.1533 18 C14 -4.1881 0.1370 -0.0061 C.ar 1 <0> -0.1684 19 C15 -4.0209 -0.3591 1.2736 C.ar 1 <0> -0.1322 20 C16 -4.6329 0.2655 2.3431 C.ar 1 <0> -0.1296 21 C17 -5.4153 1.3915 2.1323 C.ar 1 <0> 0.1329 22 C18 -5.5811 1.8875 0.8474 C.ar 1 <0> -0.1291 23 C19 -4.9628 1.2624 -0.2182 C.ar 1 <0> -0.0748 24 O1 -6.0188 2.0074 3.1828 O.3 1 <0> -0.4926 25 O2 -3.6031 -1.9633 -1.0038 O.3 1 <0> -0.5264 26 H4 1.0039 1.9031 0.0027 H 1 <0> 0.1095 27 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0827 28 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0815 29 H7 1.7350 -0.0630 1.2804 H 1 <0> 0.1177 30 H8 0.1838 -0.2350 2.1361 H 1 <0> 0.0901 31 H9 -0.1210 -2.4817 1.1320 H 1 <0> 0.0628 32 H10 1.4302 -2.3096 0.2763 H 1 <0> 0.0895 33 H11 3.5331 -2.3677 1.4923 H 1 <0> 0.1235 34 H12 4.7241 -3.1838 3.4870 H 1 <0> 0.1279 35 H13 3.4603 -3.8068 5.5064 H 1 <0> 0.1277 36 H14 1.0057 -3.6130 5.5313 H 1 <0> 0.1266 37 H15 -0.1845 -2.7891 3.5394 H 1 <0> 0.1180 38 H16 -1.3629 -1.5185 0.0898 H 1 <0> 0.4181 39 H17 -1.8715 -0.5334 -3.3422 H 1 <0> 0.1102 40 H18 -0.3244 -0.5206 -2.4621 H 1 <0> 0.0845 41 H19 -1.4351 -1.9008 -2.2895 H 1 <0> 0.0897 42 H20 -3.4117 -1.2357 1.4372 H 1 <0> 0.1182 43 H21 -4.5025 -0.1228 3.3425 H 1 <0> 0.1416 44 H22 -6.1898 2.7639 0.6807 H 1 <0> 0.1433 45 H23 -5.0880 1.6507 -1.2181 H 1 <0> 0.1398 46 H24 -5.4828 2.6995 3.5937 H 1 <0> 0.4022 47 H25 -3.1780 -2.2901 -0.1991 H 1 <0> 0.3665 48 H26 -1.8730 -0.1212 0.7986 H 1 <0> 0.4226 @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 12 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 11 ar 15 6 7 ar 16 7 8 ar 17 7 33 1 18 8 9 ar 19 8 34 1 20 9 10 ar 21 9 35 1 22 10 11 ar 23 10 36 1 24 11 37 1 25 12 13 1 26 12 38 1 27 12 48 1 28 13 14 1 29 13 15 1 30 13 16 1 31 15 39 1 32 15 40 1 33 15 41 1 34 16 17 1 35 16 18 1 36 16 25 1 37 18 23 ar 38 18 19 ar 39 19 20 ar 40 19 42 1 41 20 21 ar 42 20 43 1 43 21 22 ar 44 21 24 1 45 22 23 ar 46 22 44 1 47 23 45 1 48 24 46 1 49 25 47 1 @MOLECULE ZINC11616526 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1819 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0310 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1608 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.0301 5 O1 2.0188 0.0904 -1.3262 O.3 1 <0> -0.3260 6 C4 2.7919 -0.2461 -2.3921 C.ar 1 <0> 0.1107 7 C5 2.3064 -1.1196 -3.3544 C.ar 1 <0> -0.2036 8 C6 3.0940 -1.4597 -4.4372 C.ar 1 <0> -0.0776 9 C7 4.3653 -0.9307 -4.5621 C.ar 1 <0> -0.1403 10 C8 4.8517 -0.0603 -3.6041 C.ar 1 <0> -0.0771 11 C9 4.0657 0.2878 -2.5227 C.ar 1 <0> -0.1426 12 N1 0.7126 -0.4907 1.1921 N.4 1 <0> -0.5130 13 C10 -0.0398 -0.1189 2.3978 C.3 1 <0> -0.0116 14 H2 -0.2092 0.9579 2.4027 H 1 <0> 0.1540 15 C11 -1.3855 -0.8468 2.4039 C.3 1 <0> -0.1789 16 C12 0.7599 -0.5150 3.6405 C.3 1 <0> 0.1416 17 H3 0.2016 -0.2391 4.5351 H 1 <0> 0.1537 18 C13 2.0854 0.2020 3.6345 C.ar 1 <0> -0.1704 19 C14 3.1223 -0.2709 2.8516 C.ar 1 <0> -0.1286 20 C15 4.3385 0.3844 2.8447 C.ar 1 <0> -0.1273 21 C16 4.5187 1.5180 3.6238 C.ar 1 <0> 0.1333 22 C17 3.4766 1.9907 4.4081 C.ar 1 <0> -0.1299 23 C18 2.2607 1.3349 4.4075 C.ar 1 <0> -0.0751 24 O2 5.7143 2.1641 3.6190 O.3 1 <0> -0.4928 25 O3 0.9820 -1.9266 3.6340 O.3 1 <0> -0.5269 26 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0907 27 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.1095 28 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0845 29 H7 0.8116 -1.5829 -1.2198 H 1 <0> 0.0875 30 H8 0.1430 -0.2121 -2.1375 H 1 <0> 0.1121 31 H9 1.3137 -1.5336 -3.2569 H 1 <0> 0.1271 32 H10 2.7165 -2.1396 -5.1865 H 1 <0> 0.1316 33 H11 4.9797 -1.1981 -5.4091 H 1 <0> 0.1318 34 H12 5.8452 0.3513 -3.7038 H 1 <0> 0.1364 35 H13 4.4444 0.9711 -1.7770 H 1 <0> 0.1314 36 H14 0.7982 -1.4950 1.1455 H 1 <0> 0.4197 37 H15 -1.9553 -0.5646 1.5185 H 1 <0> 0.0837 38 H16 -1.2162 -1.9236 2.3989 H 1 <0> 0.0905 39 H17 -1.9438 -0.5709 3.2985 H 1 <0> 0.1114 40 H18 2.9815 -1.1534 2.2453 H 1 <0> 0.1177 41 H19 5.1484 0.0142 2.2335 H 1 <0> 0.1412 42 H20 3.6145 2.8730 5.0155 H 1 <0> 0.1430 43 H21 1.4477 1.7050 5.0145 H 1 <0> 0.1394 44 H22 5.7849 2.8558 2.9470 H 1 <0> 0.4019 45 H23 1.4745 -2.2438 2.8647 H 1 <0> 0.3671 46 H24 1.6317 -0.0761 1.2281 H 1 <0> 0.4301 @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 12 1 8 4 5 1 9 4 29 1 10 4 30 1 11 5 6 1 12 6 11 ar 13 6 7 ar 14 7 8 ar 15 7 31 1 16 8 9 ar 17 8 32 1 18 9 10 ar 19 9 33 1 20 10 11 ar 21 10 34 1 22 11 35 1 23 12 13 1 24 12 36 1 25 12 46 1 26 13 14 1 27 13 15 1 28 13 16 1 29 15 37 1 30 15 38 1 31 15 39 1 32 16 17 1 33 16 18 1 34 16 25 1 35 18 23 ar 36 18 19 ar 37 19 20 ar 38 19 40 1 39 20 21 ar 40 20 41 1 41 21 22 ar 42 21 24 1 43 22 23 ar 44 22 42 1 45 23 43 1 46 24 44 1 47 25 45 1 @MOLECULE ZINC01487602 10 10 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> -0.0262 2 C2 1.2859 0.6234 -0.0069 C.3 1 <0> -0.0246 3 H1 1.8561 0.6003 -0.9356 H 1 <0> 0.1380 4 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3487 5 C3 2.1117 0.5782 1.2804 C.3 1 <0> -0.0251 6 Cl1 3.6588 -0.2947 0.9716 Cl 1 <0> -0.1653 7 H2 -0.2948 1.9239 0.9383 H 1 <0> 0.1149 8 H3 -0.3124 1.9338 -0.9077 H 1 <0> 0.1184 9 H4 2.3274 1.5947 1.6095 H 1 <0> 0.1143 10 H5 1.5489 0.0572 2.0550 H 1 <0> 0.1044 @BOND 1 1 4 1 2 1 2 1 3 1 7 1 4 1 8 1 5 2 3 1 6 2 4 1 7 2 5 1 8 5 6 1 9 5 9 1 10 5 10 1 @MOLECULE ZINC11616655 56 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0623 1.4279 -0.1312 C.3 1 <0> -0.1454 2 C2 -0.0167 -0.1010 -0.0933 C.3 1 <0> -0.0450 3 C3 0.5003 -0.6868 -1.4099 C.3 1 <0> -0.0914 4 C4 1.9914 -0.4054 -1.5723 C.3 1 <0> -0.1147 5 C5 2.7527 -1.1086 -0.4425 C.3 1 <0> -0.0395 6 H1 2.5382 -2.1770 -0.4680 H 1 <0> 0.0835 7 C6 4.2312 -0.8861 -0.6402 C.ar 1 <0> -0.0627 8 C7 4.8805 -1.6667 -1.5882 C.ar 1 <0> -0.1004 9 C8 6.2300 -1.5097 -1.8212 C.ar 1 <0> -0.1236 10 C9 6.9457 -0.5623 -1.1030 C.ar 1 <0> 0.0838 11 C10 6.2983 0.2140 -0.1573 C.ar 1 <0> -0.1172 12 C11 4.9396 0.0508 0.0784 C.ar 1 <0> -0.0589 13 C12 4.3045 0.9182 1.1337 C.3 1 <0> -0.0812 14 C13 2.7841 0.9249 0.9838 C.3 1 <0> -0.1204 15 C14 2.2976 -0.5293 0.8906 C.3 1 <0> -0.0686 16 H2 2.7772 -1.0971 1.6879 H 1 <0> 0.0703 17 C15 0.8181 -0.6205 1.0904 C.3 1 <0> -0.0735 18 H3 0.5465 -0.0656 1.9884 H 1 <0> 0.0733 19 C16 0.3409 -2.0756 1.2562 C.3 1 <0> -0.1178 20 C17 -1.1818 -1.9880 1.0045 C.3 1 <0> -0.1581 21 C18 -1.4165 -0.7175 0.1665 C.3 1 <0> 0.1032 22 H4 -2.0386 -0.0138 0.7197 H 1 <0> 0.0559 23 O1 -2.0413 -1.0560 -1.0733 O.3 1 <0> -0.5605 24 O2 8.2761 -0.3976 -1.3268 O.3 1 <0> -0.2927 25 C19 8.6532 0.2711 -2.4340 C.2 1 <0> 0.5071 26 O3 7.8165 0.7968 -3.1406 O.2 1 <0> -0.4853 27 C20 10.0841 0.3649 -2.7886 C.ar 1 <0> -0.1266 28 C21 11.0479 -0.2431 -1.9818 C.ar 1 <0> -0.0616 29 C22 12.3824 -0.1515 -2.3189 C.ar 1 <0> -0.1326 30 C23 12.7667 0.5408 -3.4536 C.ar 1 <0> -0.0809 31 C24 11.8168 1.1461 -4.2573 C.ar 1 <0> -0.1306 32 C25 10.4784 1.0571 -3.9354 C.ar 1 <0> -0.0535 33 H5 0.9520 1.8199 -0.2057 H 1 <0> 0.0692 34 H6 -0.6417 1.7528 -0.9953 H 1 <0> 0.0579 35 H7 -0.5297 1.8002 0.7805 H 1 <0> 0.0543 36 H8 0.3353 -1.7642 -1.4134 H 1 <0> 0.0653 37 H9 -0.0430 -0.2377 -2.2412 H 1 <0> 0.0677 38 H10 2.3323 -0.7865 -2.5350 H 1 <0> 0.0637 39 H11 2.1684 0.6688 -1.5189 H 1 <0> 0.0677 40 H12 4.3230 -2.4034 -2.1476 H 1 <0> 0.1295 41 H13 6.7280 -2.1215 -2.5589 H 1 <0> 0.1269 42 H14 6.8543 0.9518 0.4021 H 1 <0> 0.1291 43 H15 4.5664 0.5340 2.1196 H 1 <0> 0.0792 44 H16 4.6796 1.9368 1.0348 H 1 <0> 0.0770 45 H17 2.3319 1.4068 1.8506 H 1 <0> 0.0708 46 H18 2.5070 1.4634 0.0775 H 1 <0> 0.0772 47 H19 0.8154 -2.7215 0.5174 H 1 <0> 0.0702 48 H20 0.5430 -2.4329 2.2660 H 1 <0> 0.0669 49 H21 -1.5205 -2.8660 0.4546 H 1 <0> 0.0725 50 H22 -1.7134 -1.9131 1.9532 H 1 <0> 0.0668 51 H23 -2.9207 -1.4465 -0.9769 H 1 <0> 0.3748 52 H24 10.7494 -0.7835 -1.0957 H 1 <0> 0.1393 53 H25 13.1290 -0.6210 -1.6955 H 1 <0> 0.1340 54 H26 13.8128 0.6094 -3.7129 H 1 <0> 0.1319 55 H27 12.1236 1.6852 -5.1414 H 1 <0> 0.1353 56 H28 9.7376 1.5256 -4.5664 H 1 <0> 0.1386 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 17 1 6 2 21 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 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 40 1 21 9 10 ar 22 9 41 1 23 10 11 ar 24 10 24 1 25 11 12 ar 26 11 42 1 27 12 13 1 28 13 14 1 29 13 43 1 30 13 44 1 31 14 15 1 32 14 45 1 33 14 46 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 47 1 40 19 48 1 41 20 21 1 42 20 49 1 43 20 50 1 44 21 22 1 45 21 23 1 46 23 51 1 47 24 25 1 48 25 26 2 49 25 27 1 50 27 32 ar 51 27 28 ar 52 28 29 ar 53 28 52 1 54 29 30 ar 55 29 53 1 56 30 31 ar 57 30 54 1 58 31 32 ar 59 31 55 1 60 32 56 1 @MOLECULE ZINC11616656 56 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0579 1.5140 -0.0373 C.3 1 <0> -0.1457 2 C2 -0.0263 -0.0153 -0.0010 C.3 1 <0> -0.0495 3 C3 0.5006 -0.5225 -1.3232 C.3 1 <0> -0.0926 4 C4 0.7273 -2.0359 -1.2989 C.3 1 <0> -0.1191 5 C5 1.7171 -2.3453 -0.1736 C.3 1 <0> -0.0408 6 H1 2.6220 -1.7554 -0.3196 H 1 <0> 0.0764 7 C6 2.0747 -3.8048 -0.1620 C.ar 1 <0> -0.0575 8 C7 2.2620 -4.4431 -1.3809 C.ar 1 <0> -0.1014 9 C8 2.6009 -5.7783 -1.4297 C.ar 1 <0> -0.1250 10 C9 2.7580 -6.4906 -0.2492 C.ar 1 <0> 0.0819 11 C10 2.5672 -5.8552 0.9656 C.ar 1 <0> -0.1181 12 C11 2.2188 -4.5121 1.0129 C.ar 1 <0> -0.0607 13 C12 2.0013 -3.8932 2.3685 C.3 1 <0> -0.0793 14 C13 2.0166 -2.3676 2.2864 C.3 1 <0> -0.1174 15 C14 1.0754 -1.9592 1.1543 C.3 1 <0> -0.0729 16 H2 0.1215 -2.4764 1.2572 H 1 <0> 0.0861 17 C15 0.8184 -0.4634 1.2075 C.3 1 <0> -0.0747 18 H3 1.7451 0.1030 1.2990 H 1 <0> 0.0824 19 C16 -0.1656 -0.2180 2.3886 C.3 1 <0> -0.1216 20 C17 -1.5360 -0.6552 1.8276 C.3 1 <0> -0.1569 21 C18 -1.4416 -0.5294 0.2938 C.3 1 <0> 0.1084 22 H4 -2.1830 0.1816 -0.0711 H 1 <0> 0.0563 23 O1 -1.6392 -1.8055 -0.3181 O.3 1 <0> -0.5476 24 O2 3.0974 -7.8061 -0.2856 O.3 1 <0> -0.2916 25 C19 4.3385 -8.1279 -0.6992 C.2 1 <0> 0.5066 26 O3 5.1495 -7.2522 -0.9256 O.2 1 <0> -0.4855 27 C20 4.7132 -9.5456 -0.8775 C.ar 1 <0> -0.1262 28 C21 3.7817 -10.5544 -0.6238 C.ar 1 <0> -0.0617 29 C22 4.1383 -11.8763 -0.7923 C.ar 1 <0> -0.1325 30 C23 5.4157 -12.2035 -1.2117 C.ar 1 <0> -0.0812 31 C24 6.3438 -11.2088 -1.4645 C.ar 1 <0> -0.1307 32 C25 5.9987 -9.8827 -1.3061 C.ar 1 <0> -0.0536 33 H5 0.9584 1.8962 -0.1337 H 1 <0> 0.0604 34 H6 -0.6528 1.8450 -0.8886 H 1 <0> 0.0559 35 H7 -0.5017 1.8902 0.8844 H 1 <0> 0.0581 36 H8 -0.2176 -0.2832 -2.1075 H 1 <0> 0.0608 37 H9 1.4450 -0.0251 -1.5440 H 1 <0> 0.0546 38 H10 -0.2167 -2.5472 -1.1107 H 1 <0> 0.1088 39 H11 1.1403 -2.3622 -2.2534 H 1 <0> 0.0556 40 H12 2.1406 -3.8882 -2.2995 H 1 <0> 0.1312 41 H13 2.7430 -6.2678 -2.3819 H 1 <0> 0.1250 42 H14 2.6896 -6.4092 1.8846 H 1 <0> 0.1286 43 H15 1.0383 -4.2205 2.7606 H 1 <0> 0.0774 44 H16 2.7916 -4.2229 3.0430 H 1 <0> 0.0741 45 H17 1.6673 -1.9456 3.2287 H 1 <0> 0.0711 46 H18 3.0295 -2.0210 2.0814 H 1 <0> 0.0657 47 H19 0.1086 -0.8297 3.2481 H 1 <0> 0.0697 48 H20 -0.1823 0.8378 2.6592 H 1 <0> 0.0660 49 H21 -1.7412 -1.6890 2.1059 H 1 <0> 0.0729 50 H22 -2.3213 -0.0023 2.2086 H 1 <0> 0.0652 51 H23 -2.5168 -2.1825 -0.1669 H 1 <0> 0.3663 52 H24 2.7845 -10.3004 -0.2960 H 1 <0> 0.1393 53 H25 3.4190 -12.6576 -0.5960 H 1 <0> 0.1340 54 H26 5.6896 -13.2400 -1.3421 H 1 <0> 0.1318 55 H27 7.3392 -11.4712 -1.7913 H 1 <0> 0.1352 56 H28 6.7224 -9.1071 -1.5087 H 1 <0> 0.1386 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 17 1 6 2 21 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 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 40 1 21 9 10 ar 22 9 41 1 23 10 11 ar 24 10 24 1 25 11 12 ar 26 11 42 1 27 12 13 1 28 13 14 1 29 13 43 1 30 13 44 1 31 14 15 1 32 14 45 1 33 14 46 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 47 1 40 19 48 1 41 20 21 1 42 20 49 1 43 20 50 1 44 21 22 1 45 21 23 1 46 23 51 1 47 24 25 1 48 25 26 2 49 25 27 1 50 27 32 ar 51 27 28 ar 52 28 29 ar 53 28 52 1 54 29 30 ar 55 29 53 1 56 30 31 ar 57 30 54 1 58 31 32 ar 59 31 55 1 60 32 56 1 @MOLECULE ZINC01482197 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1011 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1134 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1012 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0921 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1139 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1129 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.0736 8 H1 4.5500 -0.1604 -0.4683 H 1 <0> 0.1380 9 C8 3.6707 -2.2216 -0.2511 C.3 1 <0> -0.1501 10 C9 4.0079 -1.6516 1.1290 C.3 1 <0> -0.0771 11 H2 3.2518 -1.7409 1.9091 H 1 <0> 0.1803 12 N1 5.4015 -1.7526 1.5824 N.4 1 <0> -0.6064 13 H3 -0.9591 1.9053 0.0259 H 1 <0> 0.1315 14 H4 1.1563 3.1654 0.0076 H 1 <0> 0.1317 15 H5 3.3051 1.9634 -0.0196 H 1 <0> 0.1258 16 H6 1.2231 -1.7588 -0.0176 H 1 <0> 0.1249 17 H7 -0.9258 -0.5567 0.0082 H 1 <0> 0.1311 18 H8 2.6928 -2.6859 -0.3790 H 1 <0> 0.1371 19 H9 4.4831 -2.6713 -0.8220 H 1 <0> 0.1286 20 H10 5.7231 -0.8455 1.8854 H 1 <0> 0.4379 21 H11 5.4587 -2.4037 2.3511 H 1 <0> 0.4416 22 H12 5.9798 -2.0779 0.8223 H 1 <0> 0.4334 @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 10 1 15 7 9 1 16 9 10 1 17 9 18 1 18 9 19 1 19 10 11 1 20 10 12 1 21 12 20 1 22 12 21 1 23 12 22 1 @MOLECULE ZINC00538578 44 45 0 0 0 SMALL USER_CHARGES ethyl methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate @ATOM 1 C1 -2.5274 5.5973 8.4116 C.3 1 <0> -0.1529 2 C2 -2.0107 4.2445 7.9181 C.3 1 <0> 0.0587 3 O1 -2.6242 3.9278 6.6669 O.3 1 <0> -0.3477 4 C3 -2.2739 2.7586 6.0914 C.2 1 <0> 0.5030 5 O2 -1.4689 2.0283 6.6384 O.2 1 <0> -0.4677 6 C4 -2.8425 2.3820 4.8525 C.3 1 <0> -0.1562 7 C5 -4.1178 1.9585 4.8159 C.2 1 <0> 0.2428 8 N1 -4.6967 1.5796 3.6355 N.2 1 <0> -0.5226 9 C6 -3.9205 1.2833 2.5483 C.2 1 <0> 0.1652 10 C7 -2.6355 1.6737 2.4928 C.2 1 <0> -0.2397 11 C8 -2.0067 2.4597 3.6082 C.3 1 <0> 0.0439 12 H1 -1.0126 2.0618 3.8115 H 1 <0> 0.1209 13 C9 -1.8879 3.9033 3.1923 C.ar 1 <0> -0.0989 14 C10 -3.0217 4.6249 2.8682 C.ar 1 <0> -0.0936 15 C11 -2.9136 5.9491 2.4871 C.ar 1 <0> -0.0884 16 C12 -1.6715 6.5533 2.4287 C.ar 1 <0> -0.0865 17 C13 -0.5362 5.8327 2.7519 C.ar 1 <0> -0.0265 18 C14 -0.6451 4.5079 3.1405 C.ar 1 <0> -0.0175 19 Cl1 0.7782 3.6044 3.5548 Cl 1 <0> -0.0308 20 Cl2 1.0239 6.5905 2.6776 Cl 1 <0> -0.0369 21 C15 -1.8586 1.3378 1.3599 C.2 1 <0> 0.5286 22 O3 -1.0405 0.4395 1.4278 O.2 1 <0> -0.4886 23 O4 -2.0247 2.0132 0.2034 O.3 1 <0> -0.3471 24 C16 -1.2064 1.6206 -0.9004 C.3 1 <0> 0.0296 25 C17 -4.5132 0.5090 1.3993 C.3 1 <0> -0.1183 26 C18 -4.9196 1.9003 6.0905 C.3 1 <0> -0.1245 27 H2 -2.0595 5.8388 9.3660 H 1 <0> 0.0842 28 H3 -2.2822 6.3684 7.6812 H 1 <0> 0.0675 29 H4 -3.6088 5.5486 8.5393 H 1 <0> 0.0691 30 H5 -2.2559 3.4735 8.6485 H 1 <0> 0.0749 31 H6 -0.9293 4.2932 7.7904 H 1 <0> 0.0730 32 H7 -3.2655 3.1801 4.4236 H 1 <0> 0.1642 33 H8 -3.9924 4.1537 2.9132 H 1 <0> 0.1359 34 H9 -3.8000 6.5120 2.2344 H 1 <0> 0.1478 35 H10 -1.5878 7.5879 2.1306 H 1 <0> 0.1502 36 H11 -0.1562 1.7453 -0.6366 H 1 <0> 0.0617 37 H12 -1.4401 2.2419 -1.7649 H 1 <0> 0.1041 38 H13 -1.3989 0.5753 -1.1416 H 1 <0> 0.0630 39 H14 -4.2805 -0.5495 1.5161 H 1 <0> 0.0875 40 H15 -5.5947 0.6443 1.3895 H 1 <0> 0.0919 41 H16 -4.0931 0.8720 0.4614 H 1 <0> 0.0826 42 H17 -5.4880 2.8233 6.2046 H 1 <0> 0.1036 43 H18 -5.6053 1.0539 6.0501 H 1 <0> 0.1073 44 H19 -4.2455 1.7816 6.9387 H 1 <0> 0.0834 @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 4 5 2 10 4 6 1 11 6 11 1 12 6 7 1 13 6 32 1 14 7 26 1 15 7 8 2 16 8 9 1 17 9 25 1 18 9 10 2 19 10 11 1 20 10 21 1 21 11 12 1 22 11 13 1 23 13 18 ar 24 13 14 ar 25 14 15 ar 26 14 33 1 27 15 16 ar 28 15 34 1 29 16 17 ar 30 16 35 1 31 17 18 ar 32 17 20 1 33 18 19 1 34 21 22 2 35 21 23 1 36 23 24 1 37 24 36 1 38 24 37 1 39 24 38 1 40 25 39 1 41 25 40 1 42 25 41 1 43 26 42 1 44 26 43 1 45 26 44 1 @MOLECULE ZINC01482184 20 21 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> -0.4650 3 C2 -1.1563 -0.6977 0.0037 C.2 1 <0> 0.6821 4 O1 -2.2227 -0.1148 0.0119 O.2 1 <0> -0.4918 5 N2 -1.1150 -2.0444 -0.0043 N.am 1 <0> -0.4687 6 C3 -2.0810 -3.0051 -0.0051 C.2 1 <0> 0.2868 7 N3 -1.5244 -4.1812 -0.0146 N.2 1 <0> -0.4296 8 C4 -0.1801 -4.0487 -0.0204 C.2 1 <0> 0.0677 9 C5 0.1008 -2.6867 -0.0139 C.2 1 <0> 0.1331 10 N4 1.2466 -1.9800 -0.0149 N.2 1 <0> -0.1265 11 N5 1.2231 -0.6909 -0.0133 N.2 1 <0> 0.0923 12 C6 0.8022 -5.1401 -0.0311 C.2 1 <0> 0.5998 13 O2 1.9925 -4.8873 -0.0351 O.2 1 <0> -0.5079 14 N6 0.3854 -6.4218 -0.0365 N.am 1 <0> -0.8327 15 H1 1.0048 1.8381 0.0023 H 1 <0> 0.1125 16 H2 -0.5450 1.8219 -0.8730 H 1 <0> 0.0898 17 H3 -0.5280 1.8123 0.9069 H 1 <0> 0.0900 18 H4 -3.1448 -2.8191 0.0012 H 1 <0> 0.2420 19 H5 -0.5634 -6.6232 -0.0333 H 1 <0> 0.4112 20 H6 1.0343 -7.1427 -0.0435 H 1 <0> 0.4124 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 11 1 6 2 3 am 7 3 4 2 8 3 5 am 9 5 9 1 10 5 6 1 11 6 7 2 12 6 18 1 13 7 8 1 14 8 9 2 15 8 12 1 16 9 10 1 17 10 11 2 18 12 13 2 19 12 14 am 20 14 19 1 21 14 20 1 @MOLECULE ZINC01482164 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0084 1.5301 0.0359 C.3 1 <0> -0.1486 2 C2 0.0118 0.0003 0.0219 C.3 1 <0> -0.0899 3 H1 0.5277 -0.3480 -0.8729 H 1 <0> 0.0697 4 C3 -1.4239 -0.5287 0.0213 C.3 1 <0> -0.1182 5 C4 -1.4037 -2.0585 0.0072 C.3 1 <0> -0.1179 6 C5 -0.6720 -2.5704 1.2497 C.3 1 <0> -0.0728 7 H2 -1.1879 -2.2220 2.1444 H 1 <0> 0.0748 8 C6 0.7636 -2.0413 1.2502 C.3 1 <0> 0.1076 9 H3 1.2795 -2.3897 0.3555 H 1 <0> 0.0559 10 C7 0.7434 -0.5115 1.2643 C.3 1 <0> -0.1474 11 O1 1.4470 -2.5194 2.4106 O.3 1 <0> -0.5658 12 C8 -0.6518 -4.1002 1.2356 C.3 1 <0> -0.0904 13 C9 -2.0805 -4.6303 1.3721 C.3 1 <0> -0.1493 14 C10 -0.0498 -4.5901 -0.0829 C.3 1 <0> -0.1511 15 H4 1.0144 1.9070 0.0363 H 1 <0> 0.0542 16 H5 -0.5296 1.8947 -0.8492 H 1 <0> 0.0561 17 H6 -0.5243 1.8784 0.9307 H 1 <0> 0.0549 18 H7 -1.9398 -0.1804 0.9161 H 1 <0> 0.0630 19 H8 -1.9451 -0.1641 -0.8638 H 1 <0> 0.0644 20 H9 -2.4264 -2.4354 0.0068 H 1 <0> 0.0710 21 H10 -0.8877 -2.4069 -0.8875 H 1 <0> 0.0680 22 H11 1.7662 -0.1347 1.2647 H 1 <0> 0.0632 23 H12 0.2275 -0.1632 2.1590 H 1 <0> 0.0700 24 H13 2.3649 -2.2225 2.4767 H 1 <0> 0.3761 25 H14 -0.0485 -4.4632 2.0676 H 1 <0> 0.0781 26 H15 -2.6594 -4.3450 0.4937 H 1 <0> 0.0550 27 H16 -2.0584 -5.7169 1.4554 H 1 <0> 0.0535 28 H17 -2.5415 -4.2068 2.2644 H 1 <0> 0.0534 29 H18 0.9680 -4.2124 -0.1802 H 1 <0> 0.0531 30 H19 -0.0354 -5.6800 -0.0929 H 1 <0> 0.0528 31 H20 -0.6532 -4.2271 -0.9149 H 1 <0> 0.0568 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 18 1 10 4 19 1 11 5 6 1 12 5 20 1 13 5 21 1 14 6 7 1 15 6 8 1 16 6 12 1 17 8 9 1 18 8 10 1 19 8 11 1 20 10 22 1 21 10 23 1 22 11 24 1 23 12 13 1 24 12 14 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 @MOLECULE ZINC01482113 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1000 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1962 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4893 4 O1 -2.3491 0.2539 0.0259 O.co2 1 <0> -0.6870 5 O2 -1.6182 -1.7273 0.0082 O.co2 1 <0> -0.7019 6 C4 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0520 7 H1 1.9535 1.6326 -0.8497 H 1 <0> 0.1269 8 C5 1.3970 3.5578 -0.1160 C.2 1 <0> 0.4945 9 O3 1.7295 4.2467 0.8334 O.co2 1 <0> -0.6861 10 O4 1.0484 4.0844 -1.1589 O.co2 1 <0> -0.6413 11 N1 2.0906 1.6690 1.2464 N.4 1 <0> -0.6105 12 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.1064 13 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0773 14 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0672 15 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0471 16 H6 2.1039 0.6630 1.3237 H 1 <0> 0.4141 17 H7 3.0372 2.0182 1.2392 H 1 <0> 0.4227 18 H8 1.5937 2.0603 2.0325 H 1 <0> 0.4293 @BOND 1 1 2 1 2 1 6 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 2 9 3 5 1 10 6 7 1 11 6 8 1 12 6 11 1 13 8 9 2 14 8 10 1 15 11 16 1 16 11 17 1 17 11 18 1 @MOLECULE ZINC01482094 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1835 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0206 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1409 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1439 5 C4 -1.4157 -2.0577 -0.1212 C.3 1 <0> -0.0977 6 C5 -0.8525 -2.4427 -1.4907 C.3 1 <0> -0.1227 7 C6 -0.8349 -3.9667 -1.6248 C.3 1 <0> -0.1225 8 C7 -2.2598 -4.5071 -1.4890 C.3 1 <0> -0.1261 9 C8 -2.8229 -4.1221 -0.1195 C.3 1 <0> -0.1231 10 C9 -2.8406 -2.5981 0.0146 C.3 1 <0> -0.1155 11 N1 0.7126 -0.4907 1.1921 N.4 1 <0> -0.5094 12 C10 2.1220 -0.0825 1.1220 C.3 1 <0> -0.0517 13 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0823 14 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.1059 15 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0819 16 H5 -1.9156 -0.2570 0.9504 H 1 <0> 0.0902 17 H6 -1.9862 -0.1019 -0.8214 H 1 <0> 0.1133 18 H7 -0.7891 -2.4841 0.6622 H 1 <0> 0.0624 19 H8 -1.4791 -2.0162 -2.2741 H 1 <0> 0.0752 20 H9 0.1626 -2.0576 -1.5875 H 1 <0> 0.0574 21 H10 -0.4337 -4.2409 -2.6005 H 1 <0> 0.0692 22 H11 -0.2084 -4.3931 -0.8414 H 1 <0> 0.0615 23 H12 -2.8863 -4.0807 -2.2724 H 1 <0> 0.0658 24 H13 -2.2472 -5.5929 -1.5845 H 1 <0> 0.0681 25 H14 -3.8381 -4.5072 -0.0227 H 1 <0> 0.0701 26 H15 -2.1964 -4.5486 0.6639 H 1 <0> 0.0622 27 H16 -3.2417 -2.3238 0.9903 H 1 <0> 0.0672 28 H17 -3.4671 -2.1717 -0.7688 H 1 <0> 0.0719 29 H18 0.2896 -0.0986 2.0201 H 1 <0> 0.4274 30 H19 2.6492 -0.4436 2.0051 H 1 <0> 0.1267 31 H20 2.5788 -0.5061 0.2276 H 1 <0> 0.1232 32 H21 2.1837 1.0050 1.0814 H 1 <0> 0.1256 33 H22 0.6554 -1.4974 1.2298 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 11 1 8 4 5 1 9 4 16 1 10 4 17 1 11 5 10 1 12 5 6 1 13 5 18 1 14 6 7 1 15 6 19 1 16 6 20 1 17 7 8 1 18 7 21 1 19 7 22 1 20 8 9 1 21 8 23 1 22 8 24 1 23 9 10 1 24 9 25 1 25 9 26 1 26 10 27 1 27 10 28 1 28 11 12 1 29 11 29 1 30 11 33 1 31 12 30 1 32 12 31 1 33 12 32 1 @MOLECULE ZINC03830466 55 58 0 0 0 SMALL USER_CHARGES 4-[(4-carbamoyl-1-pyridyl)methyl]-7-oxo-8-(2-phenyl-2-sulfo-acetyl)amino-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylic acid @ATOM 1 C1 12.2246 5.9376 0.4040 C.ar 1 <0> -0.1232 2 C2 11.3241 5.2648 1.2086 C.ar 1 <0> -0.1357 3 C3 10.2960 4.5381 0.6379 C.ar 1 <0> -0.1086 4 C4 10.1678 4.4850 -0.7375 C.ar 1 <0> -0.0475 5 C5 11.0710 5.1539 -1.5422 C.ar 1 <0> -0.0738 6 C6 12.0966 5.8841 -0.9714 C.ar 1 <0> -0.1283 7 C7 9.0469 3.6928 -1.3597 C.3 1 <0> -0.6198 8 H1 8.4454 3.2355 -0.5741 H 1 <0> 0.1276 9 C8 8.1817 4.6098 -2.1853 C.2 1 <0> 0.5644 10 O1 8.6822 5.5347 -2.7894 O.2 1 <0> -0.4994 11 N1 6.8517 4.4021 -2.2523 N.am 1 <0> -0.7006 12 C9 6.0106 5.2936 -3.0548 C.3 1 <0> 0.1480 13 H2 6.5627 5.8347 -3.8233 H 1 <0> 0.1669 14 C10 4.7162 4.6662 -3.5383 C.3 1 <0> 0.1089 15 H3 4.4346 4.9174 -4.5609 H 1 <0> 0.1485 16 N2 3.9806 5.4184 -2.4862 N.am 1 <0> -0.5662 17 C11 5.0630 6.1499 -2.2483 C.2 1 <0> 0.5210 18 O2 5.2332 7.1624 -1.6025 O.2 1 <0> -0.4474 19 C12 2.6973 5.1513 -1.9889 C.2 1 <0> 0.2133 20 C13 2.1448 3.9608 -2.1737 C.2 1 <0> -0.2681 21 C14 2.6927 2.7956 -2.9317 C.3 1 <0> -0.0409 22 S1 4.4984 2.9002 -3.1315 S.3 1 <0> -0.1724 23 C15 0.7902 3.7589 -1.5449 C.3 1 <0> 0.0713 24 N3 -0.2536 4.0239 -2.5380 N.ar 1 <0> -0.3069 25 C16 -0.7967 3.0088 -3.1799 C.ar 1 <0> 0.1174 26 C17 -1.7844 3.2131 -4.1240 C.ar 1 <0> -0.0794 27 C18 -2.2005 4.5195 -4.3979 C.ar 1 <0> -0.0325 28 C19 -1.6010 5.5651 -3.6892 C.ar 1 <0> -0.0982 29 C20 -0.6208 5.2700 -2.7616 C.ar 1 <0> 0.1361 30 C21 -3.2520 4.7879 -5.4065 C.2 1 <0> 0.5607 31 O3 -3.7655 3.8660 -6.0090 O.2 1 <0> -0.5088 32 N4 -3.6390 6.0546 -5.6558 N.am 1 <0> -0.8347 33 C22 1.9621 6.1961 -1.2534 C.2 1 <0> 0.4830 34 O4 1.6757 7.2401 -1.8051 O.co2 1 <0> -0.5853 35 S2 9.7401 2.3964 -2.4225 S.o2 1 <0> 2.6320 36 O5 10.6961 1.6314 -1.7012 O.2 1 <0> -1.0296 37 O6 8.7032 1.7567 -3.1539 O.2 1 <0> -1.0332 38 H4 13.0278 6.5054 0.8499 H 1 <0> 0.1155 39 H5 11.4241 5.3066 2.2832 H 1 <0> 0.1168 40 H6 9.5927 4.0122 1.2665 H 1 <0> 0.1164 41 H7 10.9734 5.1087 -2.6169 H 1 <0> 0.1606 42 H8 12.7999 6.4100 -1.6000 H 1 <0> 0.1205 43 H9 6.4514 3.6624 -1.7691 H 1 <0> 0.4132 44 H10 2.4480 1.8780 -2.3967 H 1 <0> 0.1222 45 H11 2.2284 2.7639 -3.9173 H 1 <0> 0.0877 46 H12 0.6742 4.4432 -0.7044 H 1 <0> 0.1774 47 H13 0.7032 2.7315 -1.1915 H 1 <0> 0.1331 48 H14 -0.4654 2.0037 -2.9646 H 1 <0> 0.2097 49 H15 -2.2252 2.3767 -4.6459 H 1 <0> 0.1907 50 H16 -1.8967 6.5885 -3.8675 H 1 <0> 0.1824 51 H17 -0.1486 6.0711 -2.2124 H 1 <0> 0.2187 52 H18 -3.2291 6.7906 -5.1749 H 1 <0> 0.4074 53 H19 -4.3274 6.2304 -6.3162 H 1 <0> 0.4187 54 O7 1.6077 5.9932 0.0309 O.co2 1 <0> -0.7040 55 O8 10.5517 3.1430 -3.4714 O.3 1 <0> -1.0455 @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 8 1 14 7 9 1 15 7 35 1 16 9 10 2 17 9 11 am 18 11 12 1 19 11 43 1 20 12 13 1 21 12 17 1 22 12 14 1 23 14 15 1 24 14 22 1 25 14 16 1 26 16 17 am 27 16 19 1 28 17 18 2 29 19 20 2 30 19 33 1 31 20 21 1 32 20 23 1 33 21 22 1 34 21 44 1 35 21 45 1 36 23 24 1 37 23 46 1 38 23 47 1 39 24 29 ar 40 24 25 ar 41 25 26 ar 42 25 48 1 43 26 27 ar 44 26 49 1 45 27 28 ar 46 27 30 1 47 28 29 ar 48 28 50 1 49 29 51 1 50 30 31 2 51 30 32 am 52 32 52 1 53 32 53 1 54 33 34 2 55 33 54 1 56 35 36 2 57 35 37 2 58 35 55 1 @MOLECULE ZINC01482039 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0560 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.2660 3 C2 0.6740 -0.4746 -1.2151 C.3 1 <0> -0.0005 4 C3 2.0527 0.1862 -1.3259 C.3 1 <0> -0.1075 5 C4 2.8115 -0.0850 -0.0433 C.2 1 <0> -0.1641 6 C5 4.0713 -0.5358 -0.0658 C.2 1 <0> 0.0242 7 C6 4.7897 -0.7926 1.2058 C.ar 1 <0> -0.0692 8 C7 5.0804 0.2614 2.0703 C.ar 1 <0> -0.1070 9 C8 5.7488 0.0165 3.2525 C.ar 1 <0> -0.1165 10 C9 6.1302 -1.2722 3.5803 C.ar 1 <0> -0.1066 11 C10 5.8449 -2.3221 2.7260 C.ar 1 <0> -0.1145 12 C11 5.1719 -2.0898 1.5438 C.ar 1 <0> -0.0981 13 C12 4.7489 -0.7786 -1.3624 C.ar 1 <0> -0.0667 14 C13 4.2774 -1.7680 -2.2237 C.ar 1 <0> -0.1118 15 C14 4.9117 -1.9892 -3.4292 C.ar 1 <0> -0.1166 16 C15 6.0133 -1.2312 -3.7834 C.ar 1 <0> -0.1074 17 C16 6.4859 -0.2483 -2.9325 C.ar 1 <0> -0.1120 18 C17 5.8561 -0.0144 -1.7270 C.ar 1 <0> -0.0970 19 C18 2.0941 0.1725 1.2656 C.3 1 <0> -0.1036 20 C19 0.7124 -0.4873 1.1920 C.3 1 <0> -0.0003 21 C20 -1.3771 -0.5096 0.0196 C.3 1 <0> -0.0455 22 H1 1.0047 1.8421 0.0024 H 1 <0> 0.1264 23 H2 -0.5450 1.8259 -0.8730 H 1 <0> 0.1215 24 H3 -0.5280 1.8163 0.9069 H 1 <0> 0.1216 25 H4 0.7926 -1.5572 -1.1692 H 1 <0> 0.1264 26 H5 0.0739 -0.2115 -2.0862 H 1 <0> 0.1300 27 H6 2.5961 -0.2362 -2.1711 H 1 <0> 0.1207 28 H7 1.9353 1.2611 -1.4635 H 1 <0> 0.0982 29 H8 4.7833 1.2680 1.8153 H 1 <0> 0.1227 30 H9 5.9748 0.8324 3.9230 H 1 <0> 0.1285 31 H10 6.6531 -1.4593 4.5066 H 1 <0> 0.1281 32 H11 6.1457 -3.3261 2.9866 H 1 <0> 0.1286 33 H12 4.9456 -2.9109 0.8796 H 1 <0> 0.1228 34 H13 3.4176 -2.3606 -1.9480 H 1 <0> 0.1201 35 H14 4.5475 -2.7557 -4.0972 H 1 <0> 0.1280 36 H15 6.5065 -1.4078 -4.7279 H 1 <0> 0.1283 37 H16 7.3468 0.3400 -3.2139 H 1 <0> 0.1293 38 H17 6.2232 0.7563 -1.0654 H 1 <0> 0.1239 39 H18 2.6642 -0.2587 2.0885 H 1 <0> 0.1184 40 H19 1.9814 1.2459 1.4183 H 1 <0> 0.0983 41 H20 0.1406 -0.2336 2.0845 H 1 <0> 0.1298 42 H21 0.8293 -1.5693 1.1309 H 1 <0> 0.1268 43 H22 -1.9081 -0.1475 -0.8607 H 1 <0> 0.1220 44 H23 -1.3646 -1.5995 0.0137 H 1 <0> 0.1205 45 H24 -1.8819 -0.1570 0.9190 H 1 <0> 0.1219 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 20 1 6 2 3 1 7 2 21 1 8 3 4 1 9 3 25 1 10 3 26 1 11 4 5 1 12 4 27 1 13 4 28 1 14 5 6 2 15 5 19 1 16 6 7 1 17 6 13 1 18 7 12 ar 19 7 8 ar 20 8 9 ar 21 8 29 1 22 9 10 ar 23 9 30 1 24 10 11 ar 25 10 31 1 26 11 12 ar 27 11 32 1 28 12 33 1 29 13 18 ar 30 13 14 ar 31 14 15 ar 32 14 34 1 33 15 16 ar 34 15 35 1 35 16 17 ar 36 16 36 1 37 17 18 ar 38 17 37 1 39 18 38 1 40 19 20 1 41 19 39 1 42 19 40 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 @MOLECULE ZINC00394206 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5444 1.7260 0.2112 C.3 1 <0> -0.1777 2 C2 -0.2487 0.2249 0.2234 C.3 1 <0> -0.0045 3 H1 0.4194 -0.0205 -0.6021 H 1 <0> 0.1569 4 C3 0.4171 -0.1529 1.5481 C.3 1 <0> -0.1384 5 C4 0.7798 -1.6392 1.5309 C.3 1 <0> -0.0956 6 C5 1.5000 -1.9954 2.8059 C.ar 1 <0> -0.0997 7 C6 2.8768 -1.8918 2.8740 C.ar 1 <0> -0.1123 8 C7 3.5374 -2.2185 4.0435 C.ar 1 <0> -0.1128 9 C8 2.8212 -2.6483 5.1450 C.ar 1 <0> -0.1107 10 C9 1.4444 -2.7510 5.0771 C.ar 1 <0> -0.1141 11 C10 0.7834 -2.4202 3.9090 C.ar 1 <0> -0.1173 12 N1 -1.5046 -0.5227 0.0759 N.4 1 <0> -0.5028 13 C11 -2.0797 -0.2572 -1.2496 C.3 1 <0> -0.0123 14 H2 -1.8889 0.7794 -1.5274 H 1 <0> 0.1537 15 C12 -3.5890 -0.5050 -1.2096 C.3 1 <0> -0.1789 16 C13 -1.4371 -1.1879 -2.2800 C.3 1 <0> 0.1407 17 H3 -1.8948 -1.0215 -3.2552 H 1 <0> 0.1551 18 C14 0.0402 -0.9019 -2.3630 C.ar 1 <0> -0.1761 19 C15 0.9412 -1.7345 -1.7253 C.ar 1 <0> -0.1081 20 C16 2.2959 -1.4743 -1.7995 C.ar 1 <0> -0.1376 21 C17 2.7520 -0.3767 -2.5150 C.ar 1 <0> 0.1346 22 C18 1.8459 0.4569 -3.1543 C.ar 1 <0> -0.1354 23 C19 0.4926 0.1894 -3.0814 C.ar 1 <0> -0.0847 24 O1 4.0841 -0.1183 -2.5891 O.3 1 <0> -0.4957 25 O2 -1.6378 -2.5466 -1.8853 O.3 1 <0> -0.5246 26 H4 0.3662 2.2776 0.4452 H 1 <0> 0.1073 27 H5 -0.9023 2.0178 -0.7762 H 1 <0> 0.0815 28 H6 -1.3077 1.9521 0.9558 H 1 <0> 0.0825 29 H7 1.3216 0.4403 1.6823 H 1 <0> 0.1153 30 H8 -0.2715 0.0435 2.3699 H 1 <0> 0.0915 31 H9 -0.1298 -2.2343 1.4490 H 1 <0> 0.0625 32 H10 1.4269 -1.8455 0.6783 H 1 <0> 0.0892 33 H11 3.4363 -1.5560 2.0135 H 1 <0> 0.1223 34 H12 4.6131 -2.1382 4.0966 H 1 <0> 0.1275 35 H13 3.3374 -2.9042 6.0585 H 1 <0> 0.1276 36 H14 0.8848 -3.0871 5.9376 H 1 <0> 0.1267 37 H15 -0.2927 -2.4969 3.8571 H 1 <0> 0.1189 38 H16 -1.3213 -1.5103 0.1713 H 1 <0> 0.4109 39 H17 -4.0585 0.2186 -0.5433 H 1 <0> 0.0864 40 H18 -4.0016 -0.3964 -2.2126 H 1 <0> 0.1103 41 H19 -3.7820 -1.5137 -0.8445 H 1 <0> 0.0875 42 H20 0.5856 -2.5889 -1.1685 H 1 <0> 0.1300 43 H21 2.9992 -2.1245 -1.3007 H 1 <0> 0.1413 44 H22 2.1985 1.3120 -3.7119 H 1 <0> 0.1423 45 H23 -0.2129 0.8355 -3.5826 H 1 <0> 0.1380 46 H24 4.5257 -0.5412 -3.3382 H 1 <0> 0.4056 47 H25 -1.2558 -2.7666 -1.0246 H 1 <0> 0.3644 48 H26 -2.1556 -0.2310 0.7895 H 1 <0> 0.4287 @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 12 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 11 ar 15 6 7 ar 16 7 8 ar 17 7 33 1 18 8 9 ar 19 8 34 1 20 9 10 ar 21 9 35 1 22 10 11 ar 23 10 36 1 24 11 37 1 25 12 13 1 26 12 38 1 27 12 48 1 28 13 14 1 29 13 15 1 30 13 16 1 31 15 39 1 32 15 40 1 33 15 41 1 34 16 17 1 35 16 18 1 36 16 25 1 37 18 23 ar 38 18 19 ar 39 19 20 ar 40 19 42 1 41 20 21 ar 42 20 43 1 43 21 22 ar 44 21 24 1 45 22 23 ar 46 22 44 1 47 23 45 1 48 24 46 1 49 25 47 1 @MOLECULE ZINC00394284 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0257 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3051 3 C2 0.6062 -0.6075 -1.0564 C.ar 1 <0> 0.1011 4 C3 1.1729 0.1590 -2.0621 C.ar 1 <0> -0.1730 5 C4 1.7870 -0.4560 -3.1371 C.ar 1 <0> -0.1160 6 C5 1.8372 -1.8356 -3.2121 C.ar 1 <0> -0.1174 7 C6 1.2734 -2.6062 -2.2124 C.ar 1 <0> -0.1751 8 C7 0.6617 -1.9961 -1.1290 C.ar 1 <0> 0.0984 9 O2 0.1119 -2.7526 -0.1417 O.3 1 <0> -0.2908 10 C8 0.2064 -4.1715 -0.2827 C.3 1 <0> 0.0292 11 C9 -0.4630 -4.8487 0.9148 C.3 1 <0> 0.1102 12 H1 -0.0216 -4.4734 1.8380 H 1 <0> 0.1168 13 C10 -0.2536 -6.3618 0.8278 C.3 1 <0> 0.0491 14 O3 -0.7767 -6.9835 2.0033 O.3 1 <0> -0.5602 15 O4 -1.8625 -4.5601 0.9043 O.3 1 <0> -0.5403 16 H2 1.0053 1.8021 0.0021 H 1 <0> 0.0551 17 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0552 18 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.1020 19 H5 1.1344 1.2368 -2.0063 H 1 <0> 0.1361 20 H6 2.2283 0.1425 -3.9203 H 1 <0> 0.1281 21 H7 2.3175 -2.3124 -4.0537 H 1 <0> 0.1278 22 H8 1.3136 -3.6837 -2.2735 H 1 <0> 0.1331 23 H9 -0.2940 -4.4795 -1.2008 H 1 <0> 0.0676 24 H10 1.2558 -4.4633 -0.3254 H 1 <0> 0.0733 25 H11 -0.7709 -6.7503 -0.0495 H 1 <0> 0.0533 26 H12 0.8118 -6.5771 0.7463 H 1 <0> 0.0590 27 H13 -0.6781 -7.9454 2.0166 H 1 <0> 0.3840 28 H14 -2.3213 -4.8665 0.1101 H 1 <0> 0.3727 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 19 1 10 5 6 ar 11 5 20 1 12 6 7 ar 13 6 21 1 14 7 8 ar 15 7 22 1 16 8 9 1 17 9 10 1 18 10 11 1 19 10 23 1 20 10 24 1 21 11 12 1 22 11 13 1 23 11 15 1 24 13 14 1 25 13 25 1 26 13 26 1 27 14 27 1 28 15 28 1 @MOLECULE ZINC02033590 57 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0221 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3040 3 C2 0.6062 -0.6075 -1.0564 C.ar 1 <0> 0.1073 4 C3 1.1729 0.1590 -2.0621 C.ar 1 <0> -0.1756 5 C4 1.7870 -0.4560 -3.1371 C.ar 1 <0> -0.0622 6 C5 1.8372 -1.8356 -3.2121 C.ar 1 <0> -0.1152 7 C6 1.2734 -2.6062 -2.2124 C.ar 1 <0> -0.1062 8 C7 0.6617 -1.9961 -1.1290 C.ar 1 <0> 0.0887 9 O2 0.1119 -2.7526 -0.1417 O.3 1 <0> -0.4847 10 C8 2.4028 0.3792 -4.2300 C.3 1 <0> 0.1083 11 H1 1.9802 1.3837 -4.2071 H 1 <0> 0.1016 12 C9 3.9227 0.4525 -4.0312 C.3 1 <0> 0.0636 13 H2 4.1459 0.9194 -3.0719 H 1 <0> 0.1380 14 O3 4.4761 1.2394 -5.0916 O.3 1 <0> -0.2863 15 C10 4.0413 0.9606 -6.3509 C.ar 1 <0> 0.0652 16 C11 4.7745 1.4099 -7.4392 C.ar 1 <0> -0.1149 17 C12 4.3442 1.1377 -8.7239 C.ar 1 <0> -0.0594 18 C13 3.1817 0.4176 -8.9280 C.ar 1 <0> -0.0891 19 C14 2.4473 -0.0342 -7.8480 C.ar 1 <0> -0.0951 20 C15 2.8747 0.2338 -6.5560 C.ar 1 <0> 0.0445 21 O4 2.1446 -0.2243 -5.5024 O.3 1 <0> -0.2953 22 C16 2.7144 0.1254 -10.3306 C.3 1 <0> 0.1551 23 H3 1.6358 -0.0316 -10.3293 H 1 <0> 0.1041 24 C17 3.4155 -1.1376 -10.8516 C.3 1 <0> 0.0437 25 H4 3.1498 -1.9928 -10.2301 H 1 <0> 0.1031 26 C18 2.9355 -1.3634 -12.2741 C.2 1 <0> 0.3740 27 O5 2.6859 -2.4744 -12.6944 O.2 1 <0> -0.4219 28 C19 2.7885 -0.1701 -13.1146 C.ar 1 <0> -0.2925 29 C20 2.6005 -0.2889 -14.5007 C.ar 1 <0> 0.2234 30 C21 2.4525 0.8523 -15.2685 C.ar 1 <0> -0.2217 31 C22 2.4925 2.1050 -14.6685 C.ar 1 <0> 0.2012 32 C23 2.6840 2.2289 -13.2984 C.ar 1 <0> -0.2018 33 C24 2.8364 1.1006 -12.5119 C.ar 1 <0> 0.2215 34 O6 3.0343 1.2281 -11.1787 O.3 1 <0> -0.2856 35 O7 2.3435 3.2187 -15.4289 O.3 1 <0> -0.4896 36 O8 2.5646 -1.5132 -15.0827 O.3 1 <0> -0.4793 37 O9 4.8319 -0.9484 -10.8386 O.3 1 <0> -0.5249 38 C25 4.5167 -0.9570 -4.0694 C.3 1 <0> 0.0478 39 O10 5.9122 -0.8942 -3.7685 O.3 1 <0> -0.5607 40 H5 1.0053 1.8021 0.0021 H 1 <0> 0.0580 41 H6 -0.5445 1.7859 -0.8732 H 1 <0> 0.0574 42 H7 -0.5275 1.7763 0.9067 H 1 <0> 0.1050 43 H8 1.1344 1.2368 -2.0063 H 1 <0> 0.1381 44 H9 2.3175 -2.3124 -4.0537 H 1 <0> 0.1350 45 H10 1.3136 -3.6837 -2.2735 H 1 <0> 0.1423 46 H11 -0.8162 -2.9794 -0.2906 H 1 <0> 0.3909 47 H12 5.6825 1.9734 -7.2824 H 1 <0> 0.1398 48 H13 4.9167 1.4883 -9.5699 H 1 <0> 0.1419 49 H14 1.5395 -0.5964 -8.0102 H 1 <0> 0.1378 50 H15 2.3061 0.7695 -16.3353 H 1 <0> 0.1464 51 H16 2.7144 3.2089 -12.8456 H 1 <0> 0.1500 52 H17 1.4263 3.5097 -15.5246 H 1 <0> 0.4031 53 H18 1.6798 -1.9004 -15.1302 H 1 <0> 0.4033 54 H19 5.3336 -1.7114 -11.1568 H 1 <0> 0.3893 55 H20 4.0139 -1.5833 -3.3324 H 1 <0> 0.0748 56 H21 4.3781 -1.3829 -5.0631 H 1 <0> 0.0550 57 H22 6.3550 -1.7538 -3.7748 H 1 <0> 0.3847 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 43 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 44 1 14 7 8 ar 15 7 45 1 16 8 9 1 17 9 46 1 18 10 11 1 19 10 21 1 20 10 12 1 21 12 13 1 22 12 14 1 23 12 38 1 24 14 15 1 25 15 20 ar 26 15 16 ar 27 16 17 ar 28 16 47 1 29 17 18 ar 30 17 48 1 31 18 19 ar 32 18 22 1 33 19 20 ar 34 19 49 1 35 20 21 1 36 22 23 1 37 22 34 1 38 22 24 1 39 24 25 1 40 24 26 1 41 24 37 1 42 26 27 2 43 26 28 1 44 28 33 ar 45 28 29 ar 46 29 30 ar 47 29 36 1 48 30 31 ar 49 30 50 1 50 31 32 ar 51 31 35 1 52 32 33 ar 53 32 51 1 54 33 34 1 55 35 52 1 56 36 53 1 57 37 54 1 58 38 39 1 59 38 55 1 60 38 56 1 61 39 57 1 @MOLECULE ZINC03874498 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.8669 -1.2093 0.5187 C.3 1 <0> -0.1511 2 C2 0.6718 -0.3888 1.0079 C.3 1 <0> 0.1238 3 C3 -0.2276 -1.2309 1.8908 C.2 1 <0> 0.5272 4 O1 0.0642 -1.7574 2.9432 O.2 1 <0> -0.4319 5 N1 -1.4195 -1.2719 1.2631 N.am 1 <0> -0.5254 6 C4 -1.3983 -0.5800 0.1182 C.2 1 <0> 0.7065 7 O2 -2.3552 -0.4707 -0.6230 O.2 1 <0> -0.5202 8 N2 -0.1994 -0.0183 -0.1207 N.am 1 <0> -0.7072 9 C5 -2.5426 -1.9559 1.7493 C.ar 1 <0> 0.1894 10 C6 -3.7624 -1.8435 1.0956 C.ar 1 <0> -0.1063 11 C7 -4.8668 -2.5188 1.5766 C.ar 1 <0> -0.0279 12 C8 -4.7588 -3.3064 2.7082 C.ar 1 <0> -0.0197 13 C9 -3.5456 -3.4200 3.3615 C.ar 1 <0> -0.1037 14 C10 -2.4360 -2.7514 2.8818 C.ar 1 <0> -0.0971 15 C11 -3.4321 -4.2789 4.5946 C.3 1 <0> 0.5158 16 F1 -2.1183 -4.2362 5.0733 F 1 <0> -0.1681 17 F2 -4.3029 -3.7991 5.5789 F 1 <0> -0.1567 18 F3 -3.7699 -5.5986 4.2763 F 1 <0> -0.1568 19 N3 -5.9444 -4.0289 3.2213 N.pl3 1 <0> 0.0257 20 O3 -7.0060 -3.9302 2.6512 O.2 1 <0> -0.1338 21 O4 -5.8513 -4.7178 4.2104 O.3 1 <0> -0.1397 22 C12 1.1472 0.8599 1.7534 C.3 1 <0> -0.1510 23 H1 2.4584 -0.6116 -0.1749 H 1 <0> 0.0886 24 H2 2.4845 -1.4949 1.3702 H 1 <0> 0.0914 25 H3 1.5093 -2.1057 0.0122 H 1 <0> 0.0706 26 H4 0.0438 0.5249 -0.8866 H 1 <0> 0.4488 27 H5 -3.8475 -1.2282 0.2121 H 1 <0> 0.1939 28 H6 -5.8160 -2.4314 1.0688 H 1 <0> 0.1767 29 H7 -1.4875 -2.8440 3.3899 H 1 <0> 0.1875 30 H8 1.7591 1.4693 1.0882 H 1 <0> 0.0887 31 H9 0.2834 1.4372 2.0830 H 1 <0> 0.0709 32 H10 1.7378 0.5629 2.6200 H 1 <0> 0.0912 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 8 1 6 2 3 1 7 2 22 1 8 3 4 2 9 3 5 am 10 5 6 am 11 5 9 1 12 6 7 2 13 6 8 am 14 8 26 1 15 9 14 ar 16 9 10 ar 17 10 11 ar 18 10 27 1 19 11 12 ar 20 11 28 1 21 12 13 ar 22 12 19 1 23 13 14 ar 24 13 15 1 25 14 29 1 26 15 16 1 27 15 17 1 28 15 18 1 29 19 20 2 30 19 21 1 31 22 30 1 32 22 31 1 33 22 32 1 @MOLECULE ZINC03871967 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4025 3.2207 -1.1913 C.2 1 <0> -0.2387 2 C2 0.9322 3.4970 -1.2875 C.2 1 <0> 0.1736 3 N1 1.4353 3.8789 -2.4592 N.2 1 <0> -0.5555 4 C3 0.6671 3.9947 -3.5268 C.2 1 <0> 0.3859 5 S1 -0.9297 3.5319 -2.8710 S.3 1 <0> -0.0516 6 N2 1.0085 4.3748 -4.8145 N.pl3 1 <0> -0.8006 7 C4 1.8107 3.3730 -0.0993 C.2 1 <0> -0.1549 8 C5 1.2800 3.0938 1.1014 C.2 1 <0> 0.0043 9 C6 2.1532 3.0938 2.3296 C.3 1 <0> -0.1752 10 C7 1.6066 4.0748 3.3346 C.2 1 <0> 0.5046 11 O1 0.6011 4.7145 3.0773 O.co2 1 <0> -0.6924 12 O2 2.1698 4.2286 4.4049 O.co2 1 <0> -0.6977 13 C8 3.2699 3.5569 -0.2372 C.2 1 <0> 0.5921 14 O3 3.7376 4.6769 -0.3069 O.2 1 <0> -0.5222 15 N3 4.0829 2.4830 -0.2857 N.am 1 <0> -0.6991 16 C9 5.5363 2.6651 -0.3119 C.3 1 <0> 0.1193 17 H1 5.8483 3.6070 0.1393 H 1 <0> 0.1362 18 C10 6.3012 1.4636 0.2177 C.3 1 <0> 0.1391 19 H2 7.1558 1.6853 0.8571 H 1 <0> 0.1429 20 N4 6.5876 1.2356 -1.2304 N.am 1 <0> -0.5647 21 C11 6.1435 2.4266 -1.6765 C.2 1 <0> 0.5450 22 O4 6.2032 3.0429 -2.7195 O.2 1 <0> -0.4319 23 C12 7.0296 0.0274 -1.8091 C.2 1 <0> 0.0870 24 C13 6.8653 -1.1213 -1.1712 C.2 1 <0> -0.2276 25 C14 6.2855 -1.3571 0.1854 C.3 1 <0> -0.0194 26 S2 5.2747 0.0588 0.7678 S.3 1 <0> -0.2438 27 C15 7.6772 0.0436 -3.1308 C.2 1 <0> 0.5213 28 O5 8.0621 -1.0019 -3.6363 O.co2 1 <0> -0.6818 29 O6 7.8307 1.1027 -3.7238 O.co2 1 <0> -0.6549 30 H3 -0.9792 2.8986 -0.3369 H 1 <0> 0.1977 31 H4 1.9278 4.6009 -5.0258 H 1 <0> 0.4185 32 H5 0.3282 4.4149 -5.5048 H 1 <0> 0.4160 33 H6 0.2271 2.8691 1.1874 H 1 <0> 0.1265 34 H7 2.1660 2.0953 2.7664 H 1 <0> 0.0848 35 H8 3.1675 3.3829 2.0543 H 1 <0> 0.0703 36 H9 3.7056 1.5896 -0.3032 H 1 <0> 0.4115 37 H10 7.1931 -2.0033 -1.7012 H 1 <0> 0.1357 38 H11 5.6626 -2.2511 0.1546 H 1 <0> 0.1106 39 H12 7.0970 -1.5161 0.8954 H 1 <0> 0.0892 @BOND 1 1 5 1 2 1 2 2 3 1 30 1 4 2 3 1 5 2 7 1 6 3 4 2 7 4 5 1 8 4 6 1 9 6 31 1 10 6 32 1 11 7 8 2 12 7 13 1 13 8 9 1 14 8 33 1 15 9 10 1 16 9 34 1 17 9 35 1 18 10 11 2 19 10 12 1 20 13 14 2 21 13 15 am 22 15 16 1 23 15 36 1 24 16 17 1 25 16 21 1 26 16 18 1 27 18 19 1 28 18 26 1 29 18 20 1 30 20 21 am 31 20 23 1 32 21 22 2 33 23 24 2 34 23 27 1 35 24 25 1 36 24 37 1 37 25 26 1 38 25 38 1 39 25 39 1 40 27 28 2 41 27 29 1 @MOLECULE ZINC01481966 49 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1122 1.4338 0.2060 C.3 1 <0> -0.1880 2 C2 0.0208 -0.0843 0.0389 C.3 1 <0> -0.0162 3 N1 0.5796 -0.4680 -1.2644 N.4 1 <0> -0.3855 4 C3 2.0192 -0.1759 -1.2850 C.3 1 <0> -0.0149 5 C4 2.5730 -0.4396 -2.6866 C.3 1 <0> -0.1430 6 C5 4.0394 -0.0068 -2.7453 C.3 1 <0> -0.0728 7 C6 4.5849 -0.2664 -4.1259 C.ar 1 <0> -0.1006 8 C7 5.1675 -1.4848 -4.4210 C.ar 1 <0> -0.1157 9 C8 5.6679 -1.7230 -5.6873 C.ar 1 <0> -0.1152 10 C9 5.5853 -0.7430 -6.6588 C.ar 1 <0> -0.1132 11 C10 5.0019 0.4750 -6.3640 C.ar 1 <0> -0.1152 12 C11 4.4977 0.7117 -5.0988 C.ar 1 <0> -0.1158 13 C12 0.3683 -1.9050 -1.4838 C.3 1 <0> -0.0153 14 C13 -1.1313 -2.1901 -1.5868 C.3 1 <0> -0.1434 15 C14 -1.3514 -3.6868 -1.8154 C.3 1 <0> -0.0727 16 C15 -2.8286 -3.9676 -1.9168 C.ar 1 <0> -0.1006 17 C16 -3.5554 -4.2645 -0.7790 C.ar 1 <0> -0.1161 18 C17 -4.9103 -4.5221 -0.8720 C.ar 1 <0> -0.1154 19 C18 -5.5386 -4.4823 -2.1027 C.ar 1 <0> -0.1132 20 C19 -4.8119 -4.1845 -3.2404 C.ar 1 <0> -0.1151 21 C20 -3.4578 -3.9228 -3.1468 C.ar 1 <0> -0.1156 22 H1 1.1596 1.7319 0.2521 H 1 <0> 0.0807 23 H2 -0.3675 1.9223 -0.6422 H 1 <0> 0.0795 24 H3 -0.3904 1.7289 1.1271 H 1 <0> 0.1061 25 H4 0.5849 -0.5719 0.8339 H 1 <0> 0.1296 26 H5 -1.0231 -0.3934 0.0918 H 1 <0> 0.1320 27 H6 2.1818 0.8690 -1.0206 H 1 <0> 0.1334 28 H7 2.5301 -0.8163 -0.5660 H 1 <0> 0.1308 29 H8 2.4989 -1.5034 -2.9124 H 1 <0> 0.0889 30 H9 1.9971 0.1280 -3.4175 H 1 <0> 0.0871 31 H10 4.1135 1.0570 -2.5195 H 1 <0> 0.0824 32 H11 4.6153 -0.5744 -2.0144 H 1 <0> 0.0829 33 H12 5.2320 -2.2504 -3.6620 H 1 <0> 0.1213 34 H13 6.1237 -2.6746 -5.9177 H 1 <0> 0.1262 35 H14 5.9769 -0.9289 -7.6480 H 1 <0> 0.1266 36 H15 4.9377 1.2408 -7.1228 H 1 <0> 0.1261 37 H16 4.0385 1.6619 -4.8695 H 1 <0> 0.1211 38 H17 0.8600 -2.2075 -2.4084 H 1 <0> 0.1330 39 H18 0.7883 -2.4657 -0.6488 H 1 <0> 0.1308 40 H19 -1.6230 -1.8876 -0.6622 H 1 <0> 0.0884 41 H20 -1.5513 -1.6294 -2.4219 H 1 <0> 0.0879 42 H21 -0.8598 -3.9893 -2.7400 H 1 <0> 0.0827 43 H22 -0.9315 -4.2475 -0.9803 H 1 <0> 0.0826 44 H23 -3.0645 -4.2956 0.1825 H 1 <0> 0.1211 45 H24 -5.4780 -4.7548 0.0168 H 1 <0> 0.1261 46 H25 -6.5970 -4.6843 -2.1755 H 1 <0> 0.1266 47 H26 -5.3027 -4.1538 -4.2019 H 1 <0> 0.1262 48 H27 -2.8909 -3.6864 -4.0351 H 1 <0> 0.1213 49 H28 0.1199 0.0550 -1.9946 H 1 <0> 0.4222 @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 13 1 10 3 49 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 12 ar 21 7 8 ar 22 8 9 ar 23 8 33 1 24 9 10 ar 25 9 34 1 26 10 11 ar 27 10 35 1 28 11 12 ar 29 11 36 1 30 12 37 1 31 13 14 1 32 13 38 1 33 13 39 1 34 14 15 1 35 14 40 1 36 14 41 1 37 15 16 1 38 15 42 1 39 15 43 1 40 16 21 ar 41 16 17 ar 42 17 18 ar 43 17 44 1 44 18 19 ar 45 18 45 1 46 19 20 ar 47 19 46 1 48 20 21 ar 49 20 47 1 50 21 48 1 @MOLECULE ZINC01481910 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.1877 1.5906 1.5003 C.3 1 <0> -0.1834 2 C2 2.1084 0.1084 1.1292 C.3 1 <0> 0.0206 3 H1 2.7716 -0.4644 1.7774 H 1 <0> 0.1408 4 C3 0.6711 -0.3854 1.3059 C.3 1 <0> -0.1440 5 C4 0.6184 -1.8964 1.0715 C.3 1 <0> -0.0974 6 C5 -0.8368 -2.3675 1.1064 C.3 1 <0> -0.1156 7 C6 -0.8894 -3.8785 0.8720 C.3 1 <0> -0.1230 8 C7 -0.0957 -4.5926 1.9679 C.3 1 <0> -0.1261 9 C8 1.3595 -4.1215 1.9330 C.3 1 <0> -0.1225 10 C9 1.4121 -2.6105 2.1674 C.3 1 <0> -0.1224 11 N1 2.5185 -0.0687 -0.2702 N.4 1 <0> -0.5094 12 C10 3.9402 0.2729 -0.4108 C.3 1 <0> -0.0516 13 H2 1.8835 1.7220 2.5387 H 1 <0> 0.1060 14 H3 3.2117 1.9423 1.3745 H 1 <0> 0.0822 15 H4 1.5245 2.1634 0.8521 H 1 <0> 0.0819 16 H5 0.3321 -0.1626 2.3176 H 1 <0> 0.1133 17 H6 0.0235 0.1166 0.5870 H 1 <0> 0.0901 18 H7 1.0523 -2.1285 0.0988 H 1 <0> 0.0622 19 H8 -1.2706 -2.1354 2.0790 H 1 <0> 0.0719 20 H9 -1.4022 -1.8588 0.3256 H 1 <0> 0.0671 21 H10 -1.9262 -4.2142 0.8968 H 1 <0> 0.0701 22 H11 -0.4556 -4.1107 -0.1007 H 1 <0> 0.0621 23 H12 -0.5296 -4.3605 2.9405 H 1 <0> 0.0658 24 H13 -0.1332 -5.6691 1.8009 H 1 <0> 0.0680 25 H14 1.9249 -4.6302 2.7138 H 1 <0> 0.0692 26 H15 1.7933 -4.3536 0.9603 H 1 <0> 0.0614 27 H16 2.4489 -2.2748 2.1425 H 1 <0> 0.0576 28 H17 0.9783 -2.3784 3.1401 H 1 <0> 0.0750 29 H18 2.3747 -1.0292 -0.5439 H 1 <0> 0.4271 30 H19 4.2445 0.1416 -1.4492 H 1 <0> 0.1267 31 H20 4.0956 1.3105 -0.1152 H 1 <0> 0.1254 32 H21 4.5356 -0.3798 0.2276 H 1 <0> 0.1232 33 H22 1.9673 0.5355 -0.8612 H 1 <0> 0.4274 @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 11 1 8 4 5 1 9 4 16 1 10 4 17 1 11 5 10 1 12 5 6 1 13 5 18 1 14 6 7 1 15 6 19 1 16 6 20 1 17 7 8 1 18 7 21 1 19 7 22 1 20 8 9 1 21 8 23 1 22 8 24 1 23 9 10 1 24 9 25 1 25 9 26 1 26 10 27 1 27 10 28 1 28 11 12 1 29 11 29 1 30 11 33 1 31 12 30 1 32 12 31 1 33 12 32 1 @MOLECULE ZINC19364242 33 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6238 0.2932 0.0773 C.3 1 <0> 0.0185 2 C2 0.3983 -1.0938 -0.5278 C.3 1 <0> -0.0015 3 N1 -1.0277 -1.2680 -0.8350 N.4 1 <0> -0.3317 4 C3 -1.4115 -0.3499 -1.9156 C.3 1 <0> -0.0837 5 C4 -2.8978 -0.4402 -2.1472 C.2 1 <0> 0.4952 6 O1 -3.5747 -1.1990 -1.4745 O.co2 1 <0> -0.6762 7 O2 -3.4235 0.2456 -3.0074 O.co2 1 <0> -0.6709 8 C5 -1.2714 -2.6530 -1.2595 C.3 1 <0> -0.0786 9 C6 -1.0325 -3.5837 -0.0986 C.2 1 <0> 0.4977 10 O3 -0.8039 -3.1297 1.0096 O.co2 1 <0> -0.6724 11 O4 -1.0678 -4.7907 -0.2675 O.co2 1 <0> -0.6809 12 N2 2.0238 0.4196 0.5040 N.3 1 <0> -0.4817 13 C7 2.9309 0.3906 -0.6511 C.3 1 <0> -0.0099 14 C8 2.5818 1.5145 -1.5923 C.2 1 <0> 0.4682 15 O5 1.7234 2.3236 -1.2838 O.co2 1 <0> -0.6908 16 O6 3.1577 1.6148 -2.6622 O.co2 1 <0> -0.7188 17 C9 2.2237 1.6380 1.2999 C.3 1 <0> -0.0115 18 C10 3.5246 1.5377 2.0539 C.2 1 <0> 0.5002 19 O7 4.1798 0.5107 2.0052 O.co2 1 <0> -0.6867 20 O8 3.9219 2.4836 2.7126 O.co2 1 <0> -0.7303 21 H1 0.4012 1.0559 -0.6690 H 1 <0> 0.0862 22 H2 -0.0317 0.4250 0.9382 H 1 <0> 0.0627 23 H3 0.9816 -1.1899 -1.4436 H 1 <0> 0.0969 24 H4 0.7123 -1.8565 0.1847 H 1 <0> 0.1393 25 H5 -1.1486 0.6703 -1.6361 H 1 <0> 0.1258 26 H6 -0.8841 -0.6236 -2.8294 H 1 <0> 0.1107 27 H7 -2.3024 -2.7529 -1.5991 H 1 <0> 0.1438 28 H8 -0.5941 -2.9077 -2.0747 H 1 <0> 0.0987 29 H9 3.9589 0.5093 -0.3089 H 1 <0> 0.0867 30 H10 2.8284 -0.5627 -1.1697 H 1 <0> 0.0552 31 H11 2.2532 2.5036 0.6380 H 1 <0> 0.0701 32 H12 1.4016 1.7491 2.0069 H 1 <0> 0.0499 33 H13 -1.5760 -1.0670 -0.0122 H 1 <0> 0.4197 @BOND 1 1 2 1 2 1 12 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 8 1 10 3 33 1 11 4 5 1 12 4 25 1 13 4 26 1 14 5 6 2 15 5 7 1 16 8 9 1 17 8 27 1 18 8 28 1 19 9 10 2 20 9 11 1 21 12 13 1 22 12 17 1 23 13 14 1 24 13 29 1 25 13 30 1 26 14 15 2 27 14 16 1 28 17 18 1 29 17 31 1 30 17 32 1 31 18 19 2 32 18 20 1 @MOLECULE ZINC01481877 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.9130 1.7146 3.0549 C.3 1 <0> -0.0474 2 N1 4.0575 0.3154 2.6315 N.4 1 <0> -0.3839 3 C2 4.5769 0.2721 1.2593 C.3 1 <0> -0.0079 4 C3 4.8059 -1.1823 0.8423 C.3 1 <0> -0.1462 5 C4 3.4784 -1.9426 0.9116 C.3 1 <0> -0.1380 6 C5 2.9091 -1.8279 2.3286 C.3 1 <0> -0.1175 7 H1 3.5900 -2.3043 3.0340 H 1 <0> 0.1034 8 C6 2.7504 -0.3497 2.6906 C.3 1 <0> -0.0041 9 C7 1.5454 -2.5189 2.3888 C.3 1 <0> -0.1016 10 C8 1.7244 -4.0213 2.1614 C.3 1 <0> -0.0046 11 C9 0.3789 -4.6166 1.9120 C.ar 1 <0> -0.0792 12 C10 -0.0887 -4.6293 0.6013 C.ar 1 <0> -0.1055 13 C11 -1.3301 -5.1469 0.2986 C.ar 1 <0> -0.1089 14 C12 -2.1324 -5.6614 1.3011 C.ar 1 <0> -0.0987 15 C13 -1.6781 -5.6607 2.6033 C.ar 1 <0> -0.0878 16 C14 -0.4203 -5.1467 2.9090 C.ar 1 <0> -0.1034 17 S1 0.1385 -5.2059 4.5778 S.3 1 <0> 0.0224 18 C15 1.8916 -5.1152 4.4418 C.ar 1 <0> -0.1000 19 C16 2.4893 -4.5776 3.3160 C.ar 1 <0> -0.0759 20 C17 3.8786 -4.5446 3.2463 C.ar 1 <0> -0.1158 21 C18 4.6502 -5.0273 4.2821 C.ar 1 <0> -0.1139 22 C19 4.0482 -5.5528 5.4111 C.ar 1 <0> -0.1005 23 C20 2.6722 -5.5972 5.4900 C.ar 1 <0> -0.0860 24 H2 3.5336 1.7479 4.0762 H 1 <0> 0.1238 25 H3 4.8832 2.2095 3.0114 H 1 <0> 0.1244 26 H4 3.2149 2.2247 2.3912 H 1 <0> 0.1217 27 H5 3.8568 0.7341 0.5840 H 1 <0> 0.1283 28 H6 5.5201 0.8163 1.2110 H 1 <0> 0.1306 29 H7 5.1898 -1.2124 -0.1774 H 1 <0> 0.1134 30 H8 5.5262 -1.6453 1.5169 H 1 <0> 0.0878 31 H9 2.7741 -1.5118 0.1999 H 1 <0> 0.0851 32 H10 3.6464 -2.9921 0.6701 H 1 <0> 0.0947 33 H11 2.3451 -0.2645 3.6988 H 1 <0> 0.1305 34 H12 2.0692 0.1256 1.9848 H 1 <0> 0.1294 35 H13 1.0957 -2.3506 3.3673 H 1 <0> 0.0809 36 H14 0.8960 -2.1092 1.6152 H 1 <0> 0.0838 37 H15 2.3238 -4.1564 1.2611 H 1 <0> 0.0969 38 H16 0.5288 -4.2282 -0.1889 H 1 <0> 0.1248 39 H17 -1.6774 -5.1503 -0.7241 H 1 <0> 0.1311 40 H18 -3.1079 -6.0605 1.0657 H 1 <0> 0.1357 41 H19 -2.3009 -6.0604 3.3898 H 1 <0> 0.1336 42 H20 4.3588 -4.1352 2.3698 H 1 <0> 0.1228 43 H21 5.7274 -4.9952 4.2115 H 1 <0> 0.1288 44 H22 4.6518 -5.9253 6.2256 H 1 <0> 0.1348 45 H23 2.1973 -6.0076 6.3689 H 1 <0> 0.1340 46 H24 4.7020 -0.1566 3.2480 H 1 <0> 0.4241 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 8 1 6 2 3 1 7 2 46 1 8 3 4 1 9 3 27 1 10 3 28 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 6 1 15 5 31 1 16 5 32 1 17 6 7 1 18 6 8 1 19 6 9 1 20 8 33 1 21 8 34 1 22 9 10 1 23 9 35 1 24 9 36 1 25 10 19 1 26 10 11 1 27 10 37 1 28 11 16 ar 29 11 12 ar 30 12 13 ar 31 12 38 1 32 13 14 ar 33 13 39 1 34 14 15 ar 35 14 40 1 36 15 16 ar 37 15 41 1 38 16 17 1 39 17 18 1 40 18 23 ar 41 18 19 ar 42 19 20 ar 43 20 21 ar 44 20 42 1 45 21 22 ar 46 21 43 1 47 22 23 ar 48 22 44 1 49 23 45 1 @MOLECULE ZINC01481868 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0052 1.5261 -0.0065 C.3 1 <0> -0.1777 2 C2 0.0162 -0.0039 -0.0080 C.3 1 <0> -0.0694 3 C3 0.7453 -0.5410 -1.2773 C.3 1 <0> -0.0877 4 H1 0.1521 -0.5695 -2.1913 H 1 <0> 0.1189 5 C4 2.0662 0.2847 -1.3475 C.3 1 <0> -0.1437 6 C5 2.9134 -0.2319 -0.1622 C.3 1 <0> -0.1381 7 C6 2.0246 -1.3210 0.5125 C.3 1 <0> -0.1089 8 H2 2.5475 -2.0372 1.1463 H 1 <0> 0.1252 9 C7 1.2702 -1.9221 -0.7478 C.3 1 <0> -0.1197 10 C8 0.8516 -0.5380 1.1779 C.3 1 <0> 0.0557 11 C9 -0.0000 -1.4514 2.0617 C.3 1 <0> -0.1709 12 N1 1.3946 0.5771 1.9651 N.4 1 <0> -0.5074 13 C10 2.2931 0.0526 3.0022 C.3 1 <0> -0.0567 14 C11 -1.4128 -0.5465 0.0591 C.3 1 <0> -0.1507 15 H3 1.0287 1.8967 0.0488 H 1 <0> 0.0610 16 H4 -0.4630 1.8870 -0.9222 H 1 <0> 0.0954 17 H5 -0.5580 1.8845 0.8552 H 1 <0> 0.0671 18 H6 2.5801 0.1000 -2.2908 H 1 <0> 0.0845 19 H7 1.8564 1.3478 -1.2298 H 1 <0> 0.0810 20 H8 3.8438 -0.6705 -0.5229 H 1 <0> 0.0962 21 H9 3.1202 0.5773 0.5382 H 1 <0> 0.0528 22 H10 0.4548 -2.5920 -0.4750 H 1 <0> 0.0876 23 H11 1.9624 -2.3916 -1.4468 H 1 <0> 0.0925 24 H12 -0.3595 -2.2950 1.4724 H 1 <0> 0.1082 25 H13 0.6031 -1.8190 2.8920 H 1 <0> 0.0799 26 H14 -0.8504 -0.8911 2.4504 H 1 <0> 0.0851 27 H15 1.9079 1.1987 1.3583 H 1 <0> 0.4249 28 H16 2.6960 0.8800 3.5863 H 1 <0> 0.1261 29 H17 1.7386 -0.6188 3.6577 H 1 <0> 0.1263 30 H18 3.1115 -0.4926 2.5320 H 1 <0> 0.1240 31 H19 -1.9796 -0.1843 -0.7986 H 1 <0> 0.0753 32 H20 -1.3887 -1.6362 0.0446 H 1 <0> 0.0726 33 H21 -1.8881 -0.2058 0.9789 H 1 <0> 0.0658 34 H22 0.6370 1.0818 2.4004 H 1 <0> 0.4248 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 10 1 6 2 3 1 7 2 14 1 8 3 4 1 9 3 9 1 10 3 5 1 11 5 6 1 12 5 18 1 13 5 19 1 14 6 7 1 15 6 20 1 16 6 21 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 22 1 21 9 23 1 22 10 11 1 23 10 12 1 24 11 24 1 25 11 25 1 26 11 26 1 27 12 13 1 28 12 27 1 29 12 34 1 30 13 28 1 31 13 29 1 32 13 30 1 33 14 31 1 34 14 32 1 35 14 33 1 @MOLECULE ZINC01481815 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1402 1.2979 0.6035 C.ar 1 <0> -0.1360 2 C2 1.0185 2.0532 0.5565 C.ar 1 <0> -0.0923 3 C3 2.2419 1.4417 0.3597 C.ar 1 <0> -0.1524 4 C4 2.3140 0.0660 0.2082 C.ar 1 <0> 0.1397 5 C5 1.1452 -0.6996 0.2552 C.ar 1 <0> -0.0360 6 C6 -0.0830 -0.0727 0.4542 C.ar 1 <0> -0.0616 7 C7 1.2124 -2.1723 0.0936 C.2 1 <0> 0.2478 8 N1 0.1640 -3.0036 0.1153 N.2 1 <0> -0.4988 9 C8 0.5750 -4.2426 -0.0575 C.2 1 <0> 0.3236 10 N2 1.9309 -4.2174 -0.1957 N.pl3 1 <0> -0.3111 11 N3 2.3117 -2.8691 -0.0995 N.2 1 <0> -0.2700 12 C9 2.7722 -5.3125 -0.3977 C.ar 1 <0> 0.1123 13 C10 2.4069 -6.3122 -1.2940 C.ar 1 <0> -0.1238 14 C11 3.2341 -7.3936 -1.4963 C.ar 1 <0> -0.0686 15 C12 4.4434 -7.4867 -0.7994 C.ar 1 <0> -0.1161 16 C13 4.8070 -6.4796 0.1008 C.ar 1 <0> -0.0726 17 C14 3.9768 -5.3989 0.2936 C.ar 1 <0> -0.1122 18 C15 5.3313 -8.6425 -1.0126 C.2 1 <0> 0.5187 19 O1 5.0116 -9.5225 -1.7999 O.co2 1 <0> -0.6816 20 O2 6.3885 -8.7224 -0.4023 O.co2 1 <0> -0.6814 21 C16 -0.2814 -5.4465 -0.0942 C.ar 1 <0> -0.0595 22 C17 0.0515 -6.5675 0.6673 C.ar 1 <0> -0.0639 23 C18 -0.7514 -7.6881 0.6290 C.ar 1 <0> -0.1244 24 C19 -1.8871 -7.7061 -0.1627 C.ar 1 <0> -0.0827 25 C20 -2.2271 -6.6025 -0.9212 C.ar 1 <0> -0.1498 26 C21 -1.4340 -5.4663 -0.8888 C.ar 1 <0> 0.1508 27 O3 -1.7702 -4.3790 -1.6294 O.3 1 <0> -0.4818 28 O4 3.5160 -0.5362 0.0143 O.3 1 <0> -0.4798 29 H1 -1.0923 1.7826 0.7621 H 1 <0> 0.1297 30 H2 0.9663 3.1255 0.6738 H 1 <0> 0.1282 31 H3 3.1427 2.0364 0.3236 H 1 <0> 0.1327 32 H4 -0.9892 -0.6589 0.4918 H 1 <0> 0.1396 33 H5 1.4729 -6.2398 -1.8314 H 1 <0> 0.1179 34 H6 2.9497 -8.1693 -2.1919 H 1 <0> 0.1390 35 H7 5.7399 -6.5480 0.6408 H 1 <0> 0.1388 36 H8 4.2589 -4.6187 0.9851 H 1 <0> 0.1248 37 H9 0.9369 -6.5576 1.2857 H 1 <0> 0.1294 38 H10 -0.4931 -8.5552 1.2187 H 1 <0> 0.1347 39 H11 -2.5104 -8.5878 -0.1879 H 1 <0> 0.1325 40 H12 -3.1142 -6.6236 -1.5368 H 1 <0> 0.1354 41 H13 -1.3955 -4.3792 -2.5209 H 1 <0> 0.3890 42 H14 3.9593 -0.8018 0.8316 H 1 <0> 0.3918 @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 28 1 10 5 6 ar 11 5 7 1 12 6 32 1 13 7 11 2 14 7 8 1 15 8 9 2 16 9 10 1 17 9 21 1 18 10 11 1 19 10 12 1 20 12 17 ar 21 12 13 ar 22 13 14 ar 23 13 33 1 24 14 15 ar 25 14 34 1 26 15 16 ar 27 15 18 1 28 16 17 ar 29 16 35 1 30 17 36 1 31 18 19 2 32 18 20 1 33 21 26 ar 34 21 22 ar 35 22 23 ar 36 22 37 1 37 23 24 ar 38 23 38 1 39 24 25 ar 40 24 39 1 41 25 26 ar 42 25 40 1 43 26 27 1 44 27 41 1 45 28 42 1 @MOLECULE ZINC01481789 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6599 1.3285 -0.3543 C.3 1 <0> -0.1538 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0057 3 H1 0.6290 0.1261 0.8841 H 1 <0> 0.0920 4 C3 0.8509 -0.4682 -1.1535 C.ar 1 <0> 0.1298 5 C4 0.7050 0.1291 -2.3915 C.ar 1 <0> -0.1712 6 C5 1.4907 -0.3052 -3.4478 C.ar 1 <0> -0.0693 7 C6 2.3978 -1.3287 -3.2185 C.ar 1 <0> -0.1691 8 C7 2.4878 -1.8778 -1.9536 C.ar 1 <0> 0.1037 9 N1 1.7279 -1.4356 -0.9706 N.ar 1 <0> -0.4825 10 C8 -1.0615 -1.0324 0.2889 C.2 1 <0> -0.0263 11 C9 -1.1820 -1.6849 1.4318 C.2 1 <0> -0.1528 12 C10 -2.3641 -2.6194 1.3216 C.3 1 <0> -0.0499 13 C11 -2.9151 -2.4092 -0.0677 C.ar 1 <0> -0.0966 14 C12 -2.1088 -1.4387 -0.6664 C.ar 1 <0> -0.0788 15 C13 -2.3881 -1.0327 -1.9734 C.ar 1 <0> -0.0913 16 C14 -3.4524 -1.5879 -2.6532 C.ar 1 <0> -0.1188 17 C15 -4.2459 -2.5456 -2.0479 C.ar 1 <0> -0.1027 18 C16 -3.9709 -2.9601 -0.7551 C.ar 1 <0> -0.1013 19 C17 -0.2926 -1.5248 2.6378 C.3 1 <0> -0.0831 20 C18 -0.9227 -0.5224 3.6068 C.3 1 <0> -0.0096 21 N2 -0.0557 -0.3664 4.7824 N.4 1 <0> -0.3879 22 C19 -0.5987 0.6826 5.6556 C.3 1 <0> -0.0474 23 C20 0.0027 -1.6357 5.5196 C.3 1 <0> -0.0535 24 H2 0.1094 2.0723 -0.5618 H 1 <0> 0.0696 25 H3 -1.2868 1.1984 -1.2364 H 1 <0> 0.0695 26 H4 -1.2738 1.6642 0.4814 H 1 <0> 0.0647 27 H5 -0.0122 0.9239 -2.5341 H 1 <0> 0.1380 28 H6 1.3982 0.1426 -4.4262 H 1 <0> 0.1383 29 H7 3.0257 -1.6923 -4.0184 H 1 <0> 0.1387 30 H8 3.1918 -2.6752 -1.7668 H 1 <0> 0.1580 31 H9 -2.0409 -3.6528 1.4469 H 1 <0> 0.1017 32 H10 -3.1165 -2.3656 2.0683 H 1 <0> 0.0972 33 H11 -1.7721 -0.2851 -2.4508 H 1 <0> 0.1221 34 H12 -3.6674 -1.2728 -3.6636 H 1 <0> 0.1289 35 H13 -5.0774 -2.9757 -2.5865 H 1 <0> 0.1309 36 H14 -4.5919 -3.7072 -0.2835 H 1 <0> 0.1262 37 H15 -0.1778 -2.4880 3.1350 H 1 <0> 0.0981 38 H16 0.6850 -1.1600 2.3224 H 1 <0> 0.0991 39 H17 -1.0374 0.4407 3.1096 H 1 <0> 0.1313 40 H18 -1.9002 -0.8872 3.9222 H 1 <0> 0.1321 41 H19 -1.6017 0.4034 5.9784 H 1 <0> 0.1220 42 H20 0.0446 0.7983 6.5279 H 1 <0> 0.1249 43 H21 -0.6421 1.6244 5.1085 H 1 <0> 0.1232 44 H22 0.4057 -2.4140 4.8717 H 1 <0> 0.1253 45 H23 0.6461 -1.5199 6.3919 H 1 <0> 0.1248 46 H24 -1.0003 -1.9148 5.8424 H 1 <0> 0.1228 47 H25 0.8728 -0.1080 4.4836 H 1 <0> 0.4272 @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 10 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 27 1 12 6 7 ar 13 6 28 1 14 7 8 ar 15 7 29 1 16 8 9 ar 17 8 30 1 18 10 14 1 19 10 11 2 20 11 12 1 21 11 19 1 22 12 13 1 23 12 31 1 24 12 32 1 25 13 18 ar 26 13 14 ar 27 14 15 ar 28 15 16 ar 29 15 33 1 30 16 17 ar 31 16 34 1 32 17 18 ar 33 17 35 1 34 18 36 1 35 19 20 1 36 19 37 1 37 19 38 1 38 20 21 1 39 20 39 1 40 20 40 1 41 21 22 1 42 21 23 1 43 21 47 1 44 22 41 1 45 22 42 1 46 22 43 1 47 23 44 1 48 23 45 1 49 23 46 1 @MOLECULE ZINC00266964 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3784 0.0096 C.ar 1 <0> -0.1240 2 C2 1.1695 2.0865 0.0021 C.ar 1 <0> -0.1382 3 C3 2.3802 1.4093 -0.0131 C.ar 1 <0> 0.1116 4 C4 2.3963 0.0221 -0.0206 C.ar 1 <0> -0.1356 5 C5 1.2074 -0.6814 -0.0130 C.ar 1 <0> -0.0880 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1193 7 C7 -1.2934 -0.7740 0.0107 C.3 1 <0> -0.0846 8 C8 -1.7461 -1.0268 -1.4288 C.3 1 <0> -0.0431 9 H1 -0.9477 -1.5255 -1.9784 H 1 <0> 0.1333 10 C9 -2.9739 -1.9006 -1.4231 C.2 1 <0> 0.4887 11 O1 -4.0822 -1.3943 -1.3795 O.co2 1 <0> -0.6670 12 O2 -2.8590 -3.1137 -1.4622 O.co2 1 <0> -0.6348 13 N1 -2.0597 0.2543 -2.0756 N.4 1 <0> -0.6152 14 O3 3.5484 2.1036 -0.0209 O.3 1 <0> -0.4991 15 H2 -0.9594 1.9052 0.0259 H 1 <0> 0.1275 16 H3 1.1543 3.1664 0.0076 H 1 <0> 0.1339 17 H4 3.3375 -0.5074 -0.0328 H 1 <0> 0.1349 18 H5 1.2194 -1.7613 -0.0189 H 1 <0> 0.1357 19 H6 -1.1460 -1.7274 0.5180 H 1 <0> 0.1160 20 H7 -2.0553 -0.1973 0.5352 H 1 <0> 0.0949 21 H8 -2.7987 0.7159 -1.5668 H 1 <0> 0.4321 22 H9 -1.2376 0.8393 -2.0794 H 1 <0> 0.4125 23 H10 3.8951 2.3001 0.8601 H 1 <0> 0.3967 24 H11 -2.3582 0.0876 -3.0249 H 1 <0> 0.4311 @BOND 1 1 6 ar 2 1 2 ar 3 1 15 1 4 2 3 ar 5 2 16 1 6 3 4 ar 7 3 14 1 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 18 1 12 6 7 1 13 7 8 1 14 7 19 1 15 7 20 1 16 8 9 1 17 8 10 1 18 8 13 1 19 10 11 2 20 10 12 1 21 13 21 1 22 13 22 1 23 13 24 1 24 14 23 1 @MOLECULE ZINC19227923 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.1166 -0.8675 -2.2530 C.3 1 <0> -0.1519 2 C2 0.5009 -1.0611 -0.8658 C.3 1 <0> 0.0565 3 O1 -0.8081 -1.6187 -0.9993 O.3 1 <0> -0.3473 4 C3 -1.4931 -1.8532 0.1395 C.2 1 <0> 0.5324 5 O2 -0.9911 -1.5909 1.2165 O.2 1 <0> -0.4924 6 C4 -2.7943 -2.4040 0.0813 C.2 1 <0> -0.2311 7 C5 -2.9404 -3.7297 -0.0865 C.2 1 <0> 0.1893 8 N1 -4.1845 -4.2966 -0.1385 N.pl3 1 <0> -0.6283 9 C6 -5.2742 -3.6136 0.3287 C.2 1 <0> 0.2461 10 C7 -5.2257 -2.2830 0.5129 C.2 1 <0> -0.2639 11 C8 -3.9835 -1.4955 0.2144 C.3 1 <0> 0.0880 12 H1 -3.8039 -0.7851 1.0213 H 1 <0> 0.1003 13 C9 -4.1784 -0.7410 -1.0755 C.ar 1 <0> -0.0730 14 C10 -4.4156 -1.4301 -2.2504 C.ar 1 <0> -0.0482 15 C11 -4.5944 -0.7381 -3.4334 C.ar 1 <0> -0.1161 16 C12 -4.5364 0.6432 -3.4418 C.ar 1 <0> -0.0561 17 C13 -4.3002 1.3321 -2.2671 C.ar 1 <0> -0.0466 18 C14 -4.1256 0.6401 -1.0830 C.ar 1 <0> -0.0384 19 N2 -4.2376 2.8110 -2.2762 N.pl3 1 <0> 0.0339 20 O3 -4.3931 3.4163 -3.3111 O.2 1 <0> -0.1597 21 O4 -4.0309 3.4136 -1.2486 O.3 1 <0> -0.1569 22 C15 -6.3687 -1.6105 1.0042 C.2 1 <0> 0.5194 23 O5 -7.3817 -2.2362 1.2552 O.2 1 <0> -0.5191 24 O6 -6.3359 -0.2749 1.1945 O.3 1 <0> -0.3508 25 C16 -7.5263 0.3387 1.6931 C.3 1 <0> 0.0364 26 C17 -6.5445 -4.3623 0.6399 C.3 1 <0> -0.1180 27 C18 -1.7188 -4.6022 -0.2186 C.3 1 <0> -0.1351 28 H2 2.1150 -0.4422 -2.1512 H 1 <0> 0.0813 29 H3 1.1818 -1.8306 -2.7593 H 1 <0> 0.0667 30 H4 0.4916 -0.1917 -2.8368 H 1 <0> 0.0656 31 H5 1.1259 -1.7369 -0.2820 H 1 <0> 0.0693 32 H6 0.4357 -0.0980 -0.3596 H 1 <0> 0.0690 33 H7 -4.2946 -5.1865 -0.5084 H 1 <0> 0.4249 34 H8 -4.4609 -2.5091 -2.2438 H 1 <0> 0.1322 35 H9 -4.7790 -1.2764 -4.3513 H 1 <0> 0.1468 36 H10 -4.6754 1.1839 -4.3663 H 1 <0> 0.1527 37 H11 -3.9447 1.1786 -0.1644 H 1 <0> 0.1525 38 H12 -7.3647 1.4114 1.7999 H 1 <0> 0.1016 39 H13 -8.3454 0.1623 0.9959 H 1 <0> 0.0589 40 H14 -7.7766 -0.0894 2.6637 H 1 <0> 0.0613 41 H15 -6.4015 -5.4227 0.4320 H 1 <0> 0.0656 42 H16 -6.7963 -4.2291 1.6920 H 1 <0> 0.1064 43 H17 -7.3545 -3.9767 0.0208 H 1 <0> 0.1037 44 H18 -1.4262 -4.9690 0.7653 H 1 <0> 0.0942 45 H19 -1.9445 -5.4473 -0.8690 H 1 <0> 0.0871 46 H20 -0.9021 -4.0215 -0.6475 H 1 <0> 0.0907 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 2 31 1 7 2 32 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 11 1 12 6 7 2 13 7 8 1 14 7 27 1 15 8 9 1 16 8 33 1 17 9 10 2 18 9 26 1 19 10 11 1 20 10 22 1 21 11 12 1 22 11 13 1 23 13 18 ar 24 13 14 ar 25 14 15 ar 26 14 34 1 27 15 16 ar 28 15 35 1 29 16 17 ar 30 16 36 1 31 17 18 ar 32 17 19 1 33 18 37 1 34 19 20 2 35 19 21 1 36 22 23 2 37 22 24 1 38 24 25 1 39 25 38 1 40 25 39 1 41 25 40 1 42 26 41 1 43 26 42 1 44 26 43 1 45 27 44 1 46 27 45 1 47 27 46 1 @MOLECULE ZINC03872317 55 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.5494 -1.3037 2.0559 C.3 1 <0> -0.1376 2 C2 0.5990 -1.2934 0.8569 C.3 1 <0> -0.0501 3 C3 -0.5649 -2.2509 1.1205 C.3 1 <0> -0.1484 4 C4 0.0575 0.1221 0.6475 C.3 1 <0> -0.1467 5 C5 1.3427 -1.7344 -0.3774 C.2 1 <0> 0.4725 6 O1 2.5128 -2.0270 -0.3054 O.2 1 <0> -0.4772 7 O2 0.7052 -1.8023 -1.5568 O.3 1 <0> -0.2930 8 C6 1.4383 -2.0999 -2.6626 C.ar 1 <0> 0.1101 9 C7 1.9486 -1.0816 -3.4525 C.ar 1 <0> -0.1023 10 C8 2.6935 -1.3860 -4.5761 C.ar 1 <0> -0.0880 11 C9 2.9314 -2.7052 -4.9155 C.ar 1 <0> -0.1281 12 C10 2.4254 -3.7256 -4.1327 C.ar 1 <0> -0.0918 13 C11 1.6830 -3.4276 -3.0007 C.ar 1 <0> 0.0959 14 O3 1.1895 -4.4302 -2.2260 O.3 1 <0> -0.2894 15 C12 -0.0632 -4.8508 -2.4622 C.2 1 <0> 0.4728 16 O4 -0.7490 -4.2793 -3.2765 O.2 1 <0> -0.4822 17 C13 -0.6143 -6.0359 -1.7119 C.3 1 <0> -0.0510 18 C14 -2.0506 -6.3039 -2.1657 C.3 1 <0> -0.1366 19 C15 0.2488 -7.2665 -1.9973 C.3 1 <0> -0.1458 20 C16 -0.6005 -5.7403 -0.2107 C.3 1 <0> -0.1498 21 C17 3.7440 -3.0311 -6.1421 C.3 1 <0> 0.1372 22 H1 4.1253 -4.0493 -6.0654 H 1 <0> 0.1347 23 C18 2.8613 -2.9094 -7.3858 C.3 1 <0> -0.0456 24 N1 3.6185 -3.3419 -8.5680 N.4 1 <0> -0.5057 25 C19 2.7709 -3.2251 -9.7621 C.3 1 <0> -0.0481 26 O5 4.8392 -2.1188 -6.2442 O.3 1 <0> -0.5435 27 H2 1.9352 -2.3122 2.2051 H 1 <0> 0.0677 28 H3 2.3785 -0.6215 1.8682 H 1 <0> 0.0672 29 H4 1.0114 -0.9847 2.9487 H 1 <0> 0.0790 30 H5 -1.1028 -1.9319 2.0132 H 1 <0> 0.0820 31 H6 -1.2419 -2.2436 0.2663 H 1 <0> 0.0685 32 H7 -0.1791 -3.2594 1.2696 H 1 <0> 0.0644 33 H8 0.8866 0.8043 0.4597 H 1 <0> 0.0634 34 H9 -0.6196 0.1294 -0.2067 H 1 <0> 0.0702 35 H10 -0.4805 0.4411 1.5402 H 1 <0> 0.0816 36 H11 1.7637 -0.0504 -3.1902 H 1 <0> 0.1487 37 H12 3.0905 -0.5916 -5.1907 H 1 <0> 0.1389 38 H13 2.6122 -4.7550 -4.4005 H 1 <0> 0.1439 39 H14 -2.0604 -6.5145 -3.2351 H 1 <0> 0.0653 40 H15 -2.4492 -7.1611 -1.6230 H 1 <0> 0.0789 41 H16 -2.6655 -5.4272 -1.9624 H 1 <0> 0.0681 42 H17 1.2721 -7.0755 -1.6739 H 1 <0> 0.0707 43 H18 -0.1497 -8.1236 -1.4545 H 1 <0> 0.0817 44 H19 0.2390 -7.4771 -3.0667 H 1 <0> 0.0610 45 H20 -1.2154 -4.8636 -0.0074 H 1 <0> 0.0653 46 H21 -0.9991 -6.5974 0.3320 H 1 <0> 0.0822 47 H22 0.4228 -5.5493 0.1126 H 1 <0> 0.0696 48 H23 1.9795 -3.5394 -7.2686 H 1 <0> 0.1458 49 H24 2.5522 -1.8718 -7.5119 H 1 <0> 0.1394 50 H25 4.4347 -2.7587 -8.6765 H 1 <0> 0.4348 51 H26 3.3328 -3.5461 -10.6393 H 1 <0> 0.1294 52 H27 1.8892 -3.8552 -9.6449 H 1 <0> 0.1244 53 H28 2.4618 -2.1875 -9.8882 H 1 <0> 0.1241 54 H29 4.5734 -1.1917 -6.3159 H 1 <0> 0.3900 55 H30 3.9046 -4.3025 -8.4512 H 1 <0> 0.4317 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 30 1 9 3 31 1 10 3 32 1 11 4 33 1 12 4 34 1 13 4 35 1 14 5 6 2 15 5 7 1 16 7 8 1 17 8 13 ar 18 8 9 ar 19 9 10 ar 20 9 36 1 21 10 11 ar 22 10 37 1 23 11 12 ar 24 11 21 1 25 12 13 ar 26 12 38 1 27 13 14 1 28 14 15 1 29 15 16 2 30 15 17 1 31 17 18 1 32 17 19 1 33 17 20 1 34 18 39 1 35 18 40 1 36 18 41 1 37 19 42 1 38 19 43 1 39 19 44 1 40 20 45 1 41 20 46 1 42 20 47 1 43 21 22 1 44 21 23 1 45 21 26 1 46 23 24 1 47 23 48 1 48 23 49 1 49 24 25 1 50 24 50 1 51 24 55 1 52 25 51 1 53 25 52 1 54 25 53 1 55 26 54 1 @MOLECULE ZINC01481831 43 46 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> -0.0500 3 C3 0.0057 -0.6874 -1.2002 C.ar 1 <0> -0.0976 4 C4 0.0240 -2.0723 -1.2102 C.ar 1 <0> 0.0353 5 C5 0.0391 -2.7738 -0.0068 C.ar 1 <0> 0.0233 6 C6 0.0352 -2.0828 1.1936 C.ar 1 <0> -0.0805 7 C7 0.0229 -0.7000 1.1959 C.ar 1 <0> -0.0640 8 C8 0.0251 0.0497 2.5032 C.3 1 <0> -0.1183 9 C9 -1.3914 0.3878 2.8908 C.2 1 <0> 0.3943 10 O1 -2.3134 0.0524 2.1749 O.2 1 <0> -0.3564 11 C10 -1.6468 1.0945 4.0866 C.2 1 <0> -0.1687 12 C11 -2.8657 1.4965 4.6252 C.2 1 <0> -0.5777 13 C12 -2.7948 2.1751 5.8150 C.2 1 <0> -0.1103 14 C13 -1.5785 2.4042 6.3738 C.2 1 <0> -0.2437 15 S1 -0.4927 1.6978 5.3041 S.3 1 <0> 0.2409 16 S2 -4.4006 1.1560 3.8296 S.o2 1 <0> 2.6215 17 O2 -4.3857 -0.2243 3.4921 O.2 1 <0> -0.9866 18 O3 -5.4152 1.7308 4.6416 O.2 1 <0> -1.0171 19 N1 -4.4074 1.9926 2.4005 N.2 1 <0> -0.9949 20 C14 -5.5014 1.9124 1.5572 C.2 1 <0> 0.4162 21 C15 -5.6365 2.5391 0.3584 C.2 1 <0> -0.3013 22 C16 -6.8869 2.1949 -0.1725 C.2 1 <0> 0.1341 23 N2 -7.4818 1.3944 0.6697 N.2 1 <0> -0.3722 24 O4 -6.6180 1.1963 1.7741 O.3 1 <0> -0.1594 25 C17 -7.4480 2.6675 -1.4888 C.3 1 <0> -0.0757 26 Cl1 -4.4656 3.5837 -0.3843 Cl 1 <0> -0.0683 27 O5 0.0554 -4.1108 -0.2815 O.3 1 <0> -0.3110 28 C18 -0.3620 -4.2262 -1.6547 C.3 1 <0> 0.2134 29 O6 0.0308 -2.9700 -2.2385 O.3 1 <0> -0.3112 30 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0736 31 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0751 32 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0739 33 H4 -0.0061 -0.1410 -2.1316 H 1 <0> 0.1358 34 H5 0.0470 -2.6240 2.1280 H 1 <0> 0.1343 35 H6 0.4752 -0.5715 3.2775 H 1 <0> 0.1087 36 H7 0.6011 0.9686 2.3941 H 1 <0> 0.1140 37 H8 -3.6944 2.5230 6.3009 H 1 <0> 0.1502 38 H9 -1.3595 2.9190 7.2976 H 1 <0> 0.1928 39 H10 -7.1605 1.9718 -2.2771 H 1 <0> 0.0795 40 H11 -8.5351 2.7146 -1.4244 H 1 <0> 0.0721 41 H12 -7.0544 3.6580 -1.7170 H 1 <0> 0.0798 42 H13 0.1530 -5.0533 -2.1433 H 1 <0> 0.1288 43 H14 -1.4425 -4.3562 -1.7169 H 1 <0> 0.0836 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 33 1 9 4 29 1 10 4 5 ar 11 5 6 ar 12 5 27 1 13 6 7 ar 14 6 34 1 15 7 8 1 16 8 9 1 17 8 35 1 18 8 36 1 19 9 10 2 20 9 11 1 21 11 15 1 22 11 12 2 23 12 13 1 24 12 16 1 25 13 14 2 26 13 37 1 27 14 15 1 28 14 38 1 29 16 17 2 30 16 18 2 31 16 19 1 32 19 20 1 33 20 24 1 34 20 21 2 35 21 22 1 36 21 26 1 37 22 23 2 38 22 25 1 39 23 24 1 40 25 39 1 41 25 40 1 42 25 41 1 43 27 28 1 44 28 29 1 45 28 42 1 46 28 43 1 @MOLECULE ZINC03834173 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3646 0.0095 C.2 1 <0> 0.2265 2 C2 1.1476 2.0491 0.0021 C.2 1 <0> -0.2908 3 C3 2.3685 1.3317 -0.0134 C.2 1 <0> 0.5621 4 O1 3.4310 1.9268 -0.0200 O.2 1 <0> -0.4882 5 N1 2.3437 -0.0164 -0.0204 N.am 1 <0> -0.6538 6 H1 3.1758 -0.5148 -0.0310 H 1 <0> 0.4363 7 C4 1.1690 -0.6735 -0.0123 C.2 1 <0> 0.6992 8 O2 1.1624 -1.8894 -0.0183 O.2 1 <0> -0.5092 9 N2 0.0021 -0.0041 0.0020 N.am 1 <0> -0.5248 10 C5 -1.2606 -0.7469 0.0106 C.3 1 <0> 0.3015 11 H2 -2.1016 -0.0630 0.1241 H 1 <0> 0.1235 12 C6 -1.4087 -1.5706 -1.2879 C.3 1 <0> -0.1948 13 C7 -2.0850 -2.8809 -0.8263 C.3 1 <0> 0.0854 14 H3 -1.4414 -3.7361 -1.0325 H 1 <0> 0.0848 15 C8 -2.2655 -2.6939 0.6965 C.3 1 <0> 0.0918 16 H4 -3.2616 -2.3099 0.9163 H 1 <0> 0.0969 17 O3 -1.2611 -1.7253 1.0730 O.3 1 <0> -0.3443 18 C9 -2.0330 -4.0180 1.4270 C.3 1 <0> 0.0848 19 O4 -2.3177 -3.8513 2.8174 O.3 1 <0> -0.5666 20 O5 -3.3519 -3.0432 -1.4672 O.3 1 <0> -0.5553 21 I1 1.1474 4.1441 0.0127 I 1 <0> 0.0441 22 H5 -0.9574 1.8944 0.0259 H 1 <0> 0.1861 23 H6 -2.0418 -1.0454 -2.0031 H 1 <0> 0.1025 24 H7 -0.4308 -1.7780 -1.7223 H 1 <0> 0.0979 25 H8 -2.6891 -4.7825 1.0109 H 1 <0> 0.0692 26 H9 -0.9942 -4.3239 1.3029 H 1 <0> 0.0608 27 H10 -2.1915 -4.6528 3.3435 H 1 <0> 0.3855 28 H11 -3.3001 -3.1057 -2.4307 H 1 <0> 0.3889 @BOND 1 1 9 1 2 1 2 2 3 1 22 1 4 2 3 1 5 2 21 1 6 3 4 2 7 3 5 am 8 5 6 1 9 5 7 am 10 7 8 2 11 7 9 am 12 9 10 1 13 10 11 1 14 10 17 1 15 10 12 1 16 12 13 1 17 12 23 1 18 12 24 1 19 13 14 1 20 13 15 1 21 13 20 1 22 15 16 1 23 15 17 1 24 15 18 1 25 18 19 1 26 18 25 1 27 18 26 1 28 19 27 1 29 20 28 1 @MOLECULE ZINC02033840 49 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.5369 -5.4699 2.0073 C.3 1 <0> -0.1476 2 C2 -2.8407 -4.2617 1.1191 C.3 1 <0> -0.1387 3 C3 -1.5320 -3.5668 0.7381 C.3 1 <0> 0.1152 4 N1 -1.8120 -2.4815 -0.2053 N.am 1 <0> -0.6095 5 C4 -1.9934 -1.1131 0.2853 C.3 1 <0> 0.1008 6 C5 -0.6255 -0.4577 0.4858 C.3 1 <0> -0.1480 7 C6 -0.8148 1.0143 0.8577 C.3 1 <0> -0.1497 8 C7 -1.9028 -2.7420 -1.5245 C.2 1 <0> 0.5213 9 O1 -1.6331 -3.8474 -1.9444 O.2 1 <0> -0.5387 10 C8 -2.3395 -1.6597 -2.4780 C.3 1 <0> 0.1243 11 H1 -3.0326 -0.9877 -1.9720 H 1 <0> 0.1073 12 C9 -1.1161 -0.8707 -2.9488 C.3 1 <0> -0.0991 13 C10 -1.5645 0.2594 -3.8775 C.3 1 <0> -0.1675 14 C11 -0.3595 1.0366 -4.3412 C.2 1 <0> 0.4885 15 O2 0.7547 0.7162 -3.9639 O.co2 1 <0> -0.7029 16 O3 -0.4989 1.9857 -5.0938 O.co2 1 <0> -0.7058 17 N2 -3.0039 -2.2664 -3.6342 N.am 1 <0> -0.7083 18 C12 -3.8986 -1.5543 -4.3476 C.2 1 <0> 0.5577 19 O4 -4.1543 -0.4088 -4.0316 O.2 1 <0> -0.5199 20 C13 -4.5691 -2.1666 -5.5144 C.ar 1 <0> -0.1265 21 C14 -4.2820 -3.4837 -5.8764 C.ar 1 <0> -0.0864 22 C15 -4.9115 -4.0492 -6.9659 C.ar 1 <0> -0.1291 23 C16 -5.8252 -3.3135 -7.6996 C.ar 1 <0> -0.0991 24 C17 -6.1140 -2.0073 -7.3464 C.ar 1 <0> -0.1293 25 C18 -5.4961 -1.4319 -6.2553 C.ar 1 <0> -0.0584 26 H2 -3.4692 -5.9649 2.2787 H 1 <0> 0.0551 27 H3 -1.8992 -6.1681 1.4652 H 1 <0> 0.0566 28 H4 -2.0257 -5.1372 2.9107 H 1 <0> 0.0543 29 H5 -3.3519 -4.5944 0.2156 H 1 <0> 0.0647 30 H6 -3.4785 -3.5635 1.6611 H 1 <0> 0.0617 31 H7 -1.0636 -3.1581 1.6334 H 1 <0> 0.0779 32 H8 -0.8597 -4.2879 0.2732 H 1 <0> 0.0825 33 H9 -2.5680 -0.5395 -0.4420 H 1 <0> 0.0886 34 H10 -2.5282 -1.1354 1.2348 H 1 <0> 0.0777 35 H11 -0.0915 -0.9690 1.2867 H 1 <0> 0.0628 36 H12 -0.0501 -0.5281 -0.4373 H 1 <0> 0.0794 37 H13 0.1597 1.4812 1.0005 H 1 <0> 0.0595 38 H14 -1.3488 1.5256 0.0568 H 1 <0> 0.0618 39 H15 -1.3902 1.0847 1.7808 H 1 <0> 0.0513 40 H16 -0.6015 -0.4489 -2.0854 H 1 <0> 0.0786 41 H17 -0.4396 -1.5355 -3.4859 H 1 <0> 0.0678 42 H18 -2.0791 -0.1624 -4.7409 H 1 <0> 0.0568 43 H19 -2.2410 0.9242 -3.3405 H 1 <0> 0.0630 44 H20 -2.7998 -3.1806 -3.8863 H 1 <0> 0.4046 45 H21 -3.5684 -4.0587 -5.3049 H 1 <0> 0.1268 46 H22 -4.6903 -5.0682 -7.2471 H 1 <0> 0.1271 47 H23 -6.3150 -3.7608 -8.5519 H 1 <0> 0.1246 48 H24 -6.8280 -1.4384 -7.9234 H 1 <0> 0.1285 49 H25 -5.7260 -0.4138 -5.9777 H 1 <0> 0.1379 @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 8 am 13 5 6 1 14 5 33 1 15 5 34 1 16 6 7 1 17 6 35 1 18 6 36 1 19 7 37 1 20 7 38 1 21 7 39 1 22 8 9 2 23 8 10 1 24 10 11 1 25 10 12 1 26 10 17 1 27 12 13 1 28 12 40 1 29 12 41 1 30 13 14 1 31 13 42 1 32 13 43 1 33 14 15 2 34 14 16 1 35 17 18 am 36 17 44 1 37 18 19 2 38 18 20 1 39 20 25 ar 40 20 21 ar 41 21 22 ar 42 21 45 1 43 22 23 ar 44 22 46 1 45 23 24 ar 46 23 47 1 47 24 25 ar 48 24 48 1 49 25 49 1 @MOLECULE ZINC06036847 24 24 0 0 0 SMALL USER_CHARGES (2R)-1-phenylpropan-2-amine @ATOM 1 C1 -4.3194 0.0384 1.4672 C.3 1 <0> -0.1825 2 C2 -2.9450 0.7107 1.4624 C.3 1 <0> 0.0370 3 H1 -2.9998 1.6534 2.0069 H 1 <0> 0.1402 4 C3 -2.5137 0.9795 0.0193 C.3 1 <0> -0.1012 5 C4 -1.2190 1.7506 0.0173 C.ar 1 <0> -0.1297 6 C5 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1432 7 C6 1.1750 1.7832 0.0004 C.ar 1 <0> -0.1076 8 C7 1.1563 3.1654 0.0076 C.ar 1 <0> -0.1042 9 C8 -0.0501 3.8402 0.0223 C.ar 1 <0> -0.1051 10 C9 -1.2377 3.1328 0.0299 C.ar 1 <0> -0.1060 11 H2 -4.2646 -0.9043 0.9227 H 1 <0> 0.0828 12 H3 -4.6267 -0.1531 2.4953 H 1 <0> 0.0840 13 H4 -5.0461 0.6937 0.9868 H 1 <0> 0.1076 14 H5 -3.2837 1.5610 -0.4877 H 1 <0> 0.1197 15 H6 -2.3729 0.0317 -0.5003 H 1 <0> 0.0980 16 H7 0.0021 -0.0041 0.0020 H 1 <0> 0.1217 17 H8 2.1175 1.2560 -0.0115 H 1 <0> 0.1319 18 H9 2.0841 3.7181 0.0014 H 1 <0> 0.1325 19 H10 -0.0647 4.9201 0.0276 H 1 <0> 0.1329 20 H11 -2.1802 3.6600 0.0410 H 1 <0> 0.1296 21 H12 -2.2284 -0.3651 3.0648 H 1 <0> 0.4378 22 H13 -1.8491 -1.0276 1.5872 H 1 <0> 0.4335 23 N1 -1.9451 -0.1577 2.1085 N.4 1 <0> -0.6473 24 H14 -1.0390 0.3249 2.1247 H 1 <0> 0.4376 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 23 1 8 4 5 1 9 4 14 1 10 4 15 1 11 5 10 ar 12 5 6 ar 13 6 7 ar 14 6 16 1 15 7 8 ar 16 7 17 1 17 8 9 ar 18 8 18 1 19 9 10 ar 20 9 19 1 21 10 20 1 22 21 23 1 23 22 23 1 24 23 24 1 @MOLECULE ZINC02568036 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0172 1.4047 0.0101 C.ar 1 <0> -0.1104 2 C2 1.1635 2.1012 0.0034 C.ar 1 <0> -0.0392 3 C3 2.3742 1.4240 -0.0136 C.ar 1 <0> -0.0119 4 C4 2.4052 0.0371 -0.0241 C.ar 1 <0> -0.0397 5 C5 1.2367 -0.6798 -0.0177 C.ar 1 <0> -0.1053 6 C6 0.0021 -0.0032 -0.0005 C.ar 1 <0> 0.0468 7 C7 -1.2124 -0.7339 0.0067 C.2 1 <0> -0.0050 8 C8 -1.3170 -2.1470 0.0031 C.2 1 <0> -0.1437 9 C9 -2.6376 -2.4596 0.0133 C.2 1 <0> -0.1454 10 C10 -3.3652 -1.1809 0.0234 C.2 1 <0> 0.0301 11 O1 -2.4428 -0.1937 0.0239 O.3 1 <0> -0.1149 12 C11 -4.7435 -1.0188 0.0356 C.2 1 <0> 0.0862 13 N1 -5.2686 0.2010 0.0439 N.2 1 <0> -0.1763 14 N2 -6.5466 0.3537 -0.0430 N.am 1 <0> -0.4203 15 C12 -7.5623 -0.7132 -0.0448 C.3 1 <0> 0.0031 16 C13 -8.8713 0.0414 -0.1668 C.2 1 <0> 0.5361 17 O2 -9.9874 -0.4303 -0.2075 O.2 1 <0> -0.4492 18 N3 -8.5364 1.3457 -0.2197 N.am 1 <0> -0.6703 19 C14 -7.2119 1.5186 -0.1438 C.2 1 <0> 0.7211 20 O3 -6.6706 2.6054 -0.1665 O.2 1 <0> -0.4876 21 N4 3.6426 2.1872 -0.0211 N.pl3 1 <0> -0.0197 22 O4 3.6190 3.5039 -0.0116 O.2 1 <0> -0.1693 23 O5 4.7948 1.5493 -0.0372 O.3 1 <0> -0.1693 24 H1 -0.9586 1.9338 0.0278 H 1 <0> 0.1553 25 H2 1.1512 3.1811 0.0111 H 1 <0> 0.1604 26 H3 3.3534 -0.4797 -0.0377 H 1 <0> 0.1623 27 H4 1.2631 -1.7594 -0.0263 H 1 <0> 0.1564 28 H5 -0.4953 -2.8477 -0.0061 H 1 <0> 0.1670 29 H6 -3.0687 -3.4498 0.0134 H 1 <0> 0.1709 30 H7 -5.3890 -1.8847 0.0383 H 1 <0> 0.1588 31 H8 -7.4208 -1.3760 -0.8985 H 1 <0> 0.1396 32 H9 -7.5294 -1.2757 0.8883 H 1 <0> 0.1392 33 H10 -9.1768 2.0699 -0.2997 H 1 <0> 0.4440 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 21 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 27 1 12 6 7 1 13 7 11 1 14 7 8 2 15 8 9 1 16 8 28 1 17 9 10 2 18 9 29 1 19 10 11 1 20 10 12 1 21 12 13 2 22 12 30 1 23 13 14 1 24 14 19 am 25 14 15 1 26 15 16 1 27 15 31 1 28 15 32 1 29 16 17 2 30 16 18 am 31 18 19 am 32 18 33 1 33 19 20 2 34 21 22 2 35 21 23 1 @MOLECULE ZINC12404516 58 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0045 2.0735 0.1701 C.3 1 <0> -0.0545 2 N1 0.2920 0.6350 0.2475 N.4 1 <0> -0.3887 3 C2 1.1097 0.2363 -0.9060 C.3 1 <0> -0.0475 4 C3 1.0234 0.3479 1.4887 C.3 1 <0> -0.0017 5 C4 0.1250 0.6464 2.6907 C.3 1 <0> 0.0245 6 O1 -0.9859 -0.2525 2.6899 O.3 1 <0> -0.3286 7 C5 -1.8866 -0.1208 3.6984 C.ar 1 <0> 0.1135 8 C6 -1.7052 0.8594 4.6655 C.ar 1 <0> -0.1996 9 C7 -2.6168 0.9961 5.6903 C.ar 1 <0> -0.0617 10 C8 -3.7235 0.1478 5.7553 C.ar 1 <0> -0.0516 11 C9 -3.9024 -0.8362 4.7814 C.ar 1 <0> -0.0571 12 C10 -2.9894 -0.9630 3.7565 C.ar 1 <0> -0.1370 13 C11 -4.7040 0.2909 6.8538 C.2 1 <0> -0.0354 14 C12 -5.9779 0.6662 6.5808 C.2 1 <0> -0.0535 15 C13 -7.0090 0.6877 7.6796 C.3 1 <0> -0.0959 16 C14 -7.7716 -0.6387 7.6893 C.3 1 <0> -0.0287 17 Cl1 -8.8993 -0.6732 9.0958 Cl 1 <0> -0.1738 18 C15 -6.3534 1.0522 5.2124 C.ar 1 <0> -0.0469 19 C16 -5.7904 2.1891 4.6230 C.ar 1 <0> -0.0980 20 C17 -6.1478 2.5444 3.3396 C.ar 1 <0> -0.1190 21 C18 -7.0609 1.7795 2.6347 C.ar 1 <0> -0.1164 22 C19 -7.6228 0.6535 3.2109 C.ar 1 <0> -0.1149 23 C20 -7.2712 0.2813 4.4911 C.ar 1 <0> -0.1083 24 C21 -4.2944 0.0244 8.2506 C.ar 1 <0> -0.0502 25 C22 -4.2338 1.0686 9.1744 C.ar 1 <0> -0.1067 26 C23 -3.8517 0.8135 10.4752 C.ar 1 <0> -0.1153 27 C24 -3.5284 -0.4742 10.8645 C.ar 1 <0> -0.1119 28 C25 -3.5860 -1.5139 9.9534 C.ar 1 <0> -0.1154 29 C26 -3.9727 -1.2730 8.6511 C.ar 1 <0> -0.1037 30 H1 0.9405 2.6320 0.1777 H 1 <0> 0.1247 31 H2 -0.5381 2.2865 -0.7510 H 1 <0> 0.1273 32 H3 -0.6022 2.3693 1.0259 H 1 <0> 0.1213 33 H4 2.0457 0.7948 -0.8983 H 1 <0> 0.1231 34 H5 1.3230 -0.8311 -0.8485 H 1 <0> 0.1248 35 H6 0.5670 0.4493 -1.8270 H 1 <0> 0.1259 36 H7 1.3142 -0.7024 1.5045 H 1 <0> 0.1426 37 H8 1.9152 0.9727 1.5377 H 1 <0> 0.1493 38 H9 0.6950 0.5188 3.6109 H 1 <0> 0.1086 39 H10 -0.2378 1.6723 2.6273 H 1 <0> 0.0866 40 H11 -0.8485 1.5150 4.6147 H 1 <0> 0.1270 41 H12 -2.4748 1.7583 6.4421 H 1 <0> 0.1296 42 H13 -4.7574 -1.4943 4.8284 H 1 <0> 0.1325 43 H14 -3.1294 -1.7211 3.0002 H 1 <0> 0.1328 44 H15 -6.5134 0.8289 8.6401 H 1 <0> 0.0955 45 H16 -7.7069 1.5069 7.5069 H 1 <0> 0.0863 46 H17 -8.3406 -0.7374 6.7649 H 1 <0> 0.0928 47 H18 -7.0642 -1.4640 7.7705 H 1 <0> 0.0927 48 H19 -5.0781 2.7872 5.1718 H 1 <0> 0.1190 49 H20 -5.7144 3.4220 2.8832 H 1 <0> 0.1203 50 H21 -7.3368 2.0631 1.6297 H 1 <0> 0.1215 51 H22 -8.3351 0.0623 2.6546 H 1 <0> 0.1249 52 H23 -7.7068 -0.6003 4.9376 H 1 <0> 0.1223 53 H24 -4.4853 2.0743 8.8715 H 1 <0> 0.1226 54 H25 -3.8044 1.6207 11.1911 H 1 <0> 0.1260 55 H26 -3.2295 -0.6687 11.8839 H 1 <0> 0.1246 56 H27 -3.3317 -2.5167 10.2633 H 1 <0> 0.1249 57 H28 -4.0219 -2.0861 7.9420 H 1 <0> 0.1202 58 H29 -0.5744 0.1180 0.2404 H 1 <0> 0.4340 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 4 1 7 2 58 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 7 12 ar 19 7 8 ar 20 8 9 ar 21 8 40 1 22 9 10 ar 23 9 41 1 24 10 11 ar 25 10 13 1 26 11 12 ar 27 11 42 1 28 12 43 1 29 13 14 2 30 13 24 1 31 14 15 1 32 14 18 1 33 15 16 1 34 15 44 1 35 15 45 1 36 16 17 1 37 16 46 1 38 16 47 1 39 18 23 ar 40 18 19 ar 41 19 20 ar 42 19 48 1 43 20 21 ar 44 20 49 1 45 21 22 ar 46 21 50 1 47 22 23 ar 48 22 51 1 49 23 52 1 50 24 29 ar 51 24 25 ar 52 25 26 ar 53 25 53 1 54 26 27 ar 55 26 54 1 56 27 28 ar 57 27 55 1 58 28 29 ar 59 28 56 1 60 29 57 1 @MOLECULE ZINC01713761 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1101 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1212 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1009 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.1135 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1004 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1209 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.1612 8 N1 4.1518 -0.9524 1.3379 N.am 1 <0> -0.7254 9 C8 5.3108 -1.6005 1.5688 C.2 1 <0> 0.5178 10 O1 5.9889 -1.9806 0.6379 O.2 1 <0> -0.5393 11 C9 5.7640 -1.8528 2.9837 C.3 1 <0> -0.1356 12 C10 7.0992 -2.5997 2.9660 C.3 1 <0> 0.0520 13 N2 7.5411 -2.8456 4.3452 N.3 1 <0> -0.4422 14 N3 8.7331 -3.5124 4.3658 N.am 1 <0> -0.5704 15 C11 9.3062 -3.8319 5.5431 C.2 1 <0> 0.5613 16 O2 8.7625 -3.5269 6.5861 O.2 1 <0> -0.5142 17 C12 10.5990 -4.5551 5.5654 C.ar 1 <0> -0.0825 18 C13 11.2443 -4.9102 4.3770 C.ar 1 <0> -0.1456 19 C14 12.4487 -5.5836 4.4441 C.ar 1 <0> 0.0999 20 N4 12.9884 -5.8909 5.6067 N.ar 1 <0> -0.4677 21 C15 12.4136 -5.5750 6.7501 C.ar 1 <0> 0.1008 22 C16 11.2107 -4.8961 6.7756 C.ar 1 <0> -0.1133 23 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1246 24 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1252 25 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1238 26 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1244 27 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1255 28 H6 3.5884 -1.6586 -0.5549 H 1 <0> 0.0780 29 H7 4.4573 -0.1052 -0.5563 H 1 <0> 0.0775 30 H8 3.6095 -0.6484 2.0824 H 1 <0> 0.4042 31 H9 5.8868 -0.9013 3.5010 H 1 <0> 0.0996 32 H10 5.0179 -2.4547 3.5024 H 1 <0> 0.1112 33 H11 6.9764 -3.5512 2.4486 H 1 <0> 0.0952 34 H12 7.8454 -1.9977 2.4473 H 1 <0> 0.0533 35 H13 7.6002 -1.9829 4.8652 H 1 <0> 0.3456 36 H14 9.1671 -3.7558 3.5332 H 1 <0> 0.4026 37 H15 10.8075 -4.6623 3.4209 H 1 <0> 0.1376 38 H16 12.9547 -5.8623 3.5316 H 1 <0> 0.1644 39 H17 12.8915 -5.8470 7.6796 H 1 <0> 0.1667 40 H18 10.7477 -4.6363 7.7161 H 1 <0> 0.1509 @BOND 1 1 6 ar 2 1 2 ar 3 1 23 1 4 2 3 ar 5 2 24 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 26 1 12 6 27 1 13 7 8 1 14 7 28 1 15 7 29 1 16 8 9 am 17 8 30 1 18 9 10 2 19 9 11 1 20 11 12 1 21 11 31 1 22 11 32 1 23 12 13 1 24 12 33 1 25 12 34 1 26 13 14 1 27 13 35 1 28 14 15 am 29 14 36 1 30 15 16 2 31 15 17 1 32 17 22 ar 33 17 18 ar 34 18 19 ar 35 18 37 1 36 19 20 ar 37 19 38 1 38 20 21 ar 39 21 22 ar 40 21 39 1 41 22 40 1 @MOLECULE ZINC03872449 12 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1511 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1674 3 C2 1.4227 1.6154 -0.0028 C.3 1 <0> 0.4051 4 O1 2.0915 1.1546 -1.1786 O.3 1 <0> -0.3767 5 C3 3.4466 1.5952 -1.2868 C.3 1 <0> 0.4063 6 F1 3.4815 2.9935 -1.3133 F 1 <0> -0.1877 7 F2 4.1771 1.1312 -0.1876 F 1 <0> -0.1886 8 F3 1.4037 3.0142 0.0048 F 1 <0> -0.1637 9 F4 2.0993 1.1520 1.1305 F 1 <0> -0.1615 10 F5 -0.6893 1.5493 -1.1254 F 1 <0> -0.1460 11 Cl1 -0.8566 1.6673 1.4914 Cl 1 <0> -0.0980 12 H2 3.8838 1.2034 -2.2052 H 1 <0> 0.1924 @BOND 1 1 2 1 2 1 3 1 3 1 10 1 4 1 11 1 5 3 4 1 6 3 8 1 7 3 9 1 8 4 5 1 9 5 6 1 10 5 7 1 11 5 12 1 @MOLECULE ZINC03079340 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1266 1.1662 0.4240 C.3 1 <0> -0.0524 2 N1 0.0837 -0.2669 0.1042 N.4 1 <0> -0.2649 3 C2 0.9269 -1.0059 1.0534 C.3 1 <0> -0.0525 4 C3 -1.3006 -0.7489 0.2007 C.3 1 <0> -0.0443 5 C4 0.5820 -0.4790 -1.2614 C.3 1 <0> -0.0481 6 C5 2.0496 -0.0538 -1.3406 C.3 1 <0> 0.1102 7 H1 2.6162 -0.5561 -0.5564 H 1 <0> 0.1215 8 C6 2.6190 -0.4388 -2.7075 C.3 1 <0> -0.2183 9 C7 4.0941 -0.1321 -2.7416 C.2 1 <0> 0.4912 10 O1 4.6394 0.3497 -1.7633 O.co2 1 <0> -0.6798 11 O2 4.7422 -0.3658 -3.7475 O.co2 1 <0> -0.6897 12 O3 2.1457 1.3612 -1.1658 O.3 1 <0> -0.5345 13 H2 1.1637 1.4825 0.5363 H 1 <0> 0.1494 14 H3 -0.3407 1.7325 -0.3816 H 1 <0> 0.1125 15 H4 -0.4112 1.3470 1.3547 H 1 <0> 0.1086 16 H5 0.5572 -0.8486 2.0666 H 1 <0> 0.1183 17 H6 0.8950 -2.0693 0.8160 H 1 <0> 0.1180 18 H7 1.9540 -0.6483 0.9817 H 1 <0> 0.1317 19 H8 -1.9262 -0.2006 -0.5036 H 1 <0> 0.1162 20 H9 -1.3324 -1.8123 -0.0366 H 1 <0> 0.1165 21 H10 -1.6703 -0.5915 1.2140 H 1 <0> 0.1173 22 H11 0.4949 -1.5342 -1.5201 H 1 <0> 0.1311 23 H12 -0.0068 0.1160 -1.9595 H 1 <0> 0.1250 24 H13 2.4654 -1.5043 -2.8781 H 1 <0> 0.0744 25 H14 2.1114 0.1308 -3.4860 H 1 <0> 0.0707 26 H15 1.6641 1.8731 -1.8300 H 1 <0> 0.3719 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 16 1 9 3 17 1 10 3 18 1 11 4 19 1 12 4 20 1 13 4 21 1 14 5 6 1 15 5 22 1 16 5 23 1 17 6 7 1 18 6 8 1 19 6 12 1 20 8 9 1 21 8 24 1 22 8 25 1 23 9 10 2 24 9 11 1 25 12 26 1 @MOLECULE ZINC14879961 98 99 0 0 0 SMALL USER_CHARGES (1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol @ATOM 1 C1 -0.2595 4.2359 -3.0150 C.3 1 <0> -0.1245 2 C2 0.0609 3.4808 -1.7508 C.2 1 <0> -0.1062 3 C3 0.4983 4.1668 -0.7081 C.2 1 <0> -0.0956 4 C4 0.8622 3.5414 0.6070 C.3 1 <0> -0.0152 5 C5 0.2668 2.1352 0.7040 C.3 1 <0> -0.1020 6 C6 0.6238 1.3659 -0.5738 C.3 1 <0> 0.1028 7 H1 1.6967 1.4296 -0.7552 H 1 <0> 0.0611 8 C7 -0.1338 1.9924 -1.7462 C.3 1 <0> -0.1144 9 O1 0.2414 -0.0036 -0.4321 O.3 1 <0> -0.5664 10 C8 2.3853 3.4566 0.7241 C.3 1 <0> -0.1413 11 C9 0.3158 4.4033 1.7470 C.3 1 <0> -0.1378 12 C10 0.6313 5.5720 -0.8401 C.2 1 <0> -0.0966 13 C11 -0.4453 6.3272 -1.1831 C.2 1 <0> -0.1186 14 C12 -0.3358 7.7281 -1.2274 C.2 1 <0> -0.0774 15 C13 -1.4171 8.4866 -1.5718 C.2 1 <0> -0.1262 16 C14 -1.3079 9.8834 -1.6160 C.2 1 <0> -0.1167 17 C15 -2.3987 10.6485 -1.9634 C.2 1 <0> -0.1155 18 C16 -2.2897 12.0436 -2.0075 C.2 1 <0> -0.0835 19 C17 -3.3812 12.8093 -2.3553 C.2 1 <0> -0.1229 20 C18 -3.2722 14.2039 -2.3993 C.2 1 <0> -0.1185 21 C19 -4.3638 14.9697 -2.7471 C.2 1 <0> -0.1181 22 C20 -4.2547 16.3648 -2.7912 C.2 1 <0> -0.1232 23 C21 -5.3455 17.1299 -3.1386 C.2 1 <0> -0.0836 24 C22 -6.6566 16.4657 -3.4715 C.3 1 <0> -0.1267 25 C23 -5.2363 18.5267 -3.1828 C.2 1 <0> -0.1156 26 C24 -6.3176 19.2852 -3.5272 C.2 1 <0> -0.1159 27 C25 -6.2081 20.6860 -3.5715 C.2 1 <0> -0.1285 28 C26 -7.2847 21.4413 -3.9145 C.2 1 <0> -0.0764 29 C27 -8.5958 20.7770 -4.2473 C.3 1 <0> -0.1278 30 C28 -7.1743 22.8539 -3.9591 C.2 1 <0> -0.1284 31 C29 -8.2330 23.5966 -4.2964 C.2 1 <0> -0.1207 32 C30 -8.1157 25.0983 -4.3439 C.3 1 <0> -0.0165 33 H2 -7.1020 25.3903 -4.0695 H 1 <0> 0.0871 34 C31 -8.4086 25.5764 -5.7359 C.2 1 <0> -0.0909 35 C32 -9.1351 26.6123 -6.0091 C.2 1 <0> -0.1984 36 C33 -9.7943 27.4740 -4.9724 C.3 1 <0> 0.1376 37 H3 -10.8567 27.2349 -4.9262 H 1 <0> 0.0645 38 C34 -9.1591 27.2290 -3.6019 C.3 1 <0> -0.1027 39 C35 -9.1067 25.7160 -3.3550 C.3 1 <0> -0.0503 40 C36 -10.4951 25.1110 -3.5726 C.3 1 <0> -0.1494 41 C37 -8.6440 25.4399 -1.9230 C.3 1 <0> -0.1416 42 O2 -9.6360 28.8488 -5.3288 O.3 1 <0> -0.5642 43 C38 -7.8199 24.8026 -6.8873 C.3 1 <0> -0.1228 44 C39 -0.9785 12.7078 -1.6747 C.3 1 <0> -0.1267 45 C40 0.9753 8.3923 -0.8945 C.3 1 <0> -0.1277 46 H4 -0.5135 3.5297 -3.8055 H 1 <0> 0.0574 47 H5 -1.1044 4.9010 -2.8367 H 1 <0> 0.0724 48 H6 0.6077 4.8231 -3.3172 H 1 <0> 0.0676 49 H7 -0.8168 2.2019 0.8005 H 1 <0> 0.0715 50 H8 0.6833 1.6203 1.5697 H 1 <0> 0.0755 51 H9 0.2400 1.5762 -2.6817 H 1 <0> 0.0745 52 H10 -1.1964 1.7693 -1.6504 H 1 <0> 0.0843 53 H11 0.4254 -0.5460 -1.2113 H 1 <0> 0.3785 54 H12 2.8105 4.4587 0.6671 H 1 <0> 0.0578 55 H13 2.6516 3.0027 1.6786 H 1 <0> 0.0604 56 H14 2.7790 2.8481 -0.0900 H 1 <0> 0.0566 57 H15 -0.7737 4.4003 1.7147 H 1 <0> 0.0565 58 H16 0.6522 3.9989 2.7016 H 1 <0> 0.0584 59 H17 0.6798 5.4249 1.6367 H 1 <0> 0.0605 60 H18 1.5881 6.0424 -0.6681 H 1 <0> 0.1202 61 H19 -1.3849 5.8512 -1.4216 H 1 <0> 0.1175 62 H20 -2.3567 8.0105 -1.8103 H 1 <0> 0.1139 63 H21 -0.3683 10.3594 -1.3774 H 1 <0> 0.1223 64 H22 -3.3383 10.1725 -2.2020 H 1 <0> 0.1155 65 H23 -4.3208 12.3333 -2.5938 H 1 <0> 0.1151 66 H24 -2.3326 14.6800 -2.1608 H 1 <0> 0.1175 67 H25 -5.3034 14.4936 -2.9856 H 1 <0> 0.1174 68 H26 -3.3151 16.8408 -2.5526 H 1 <0> 0.1151 69 H27 -7.2503 16.3585 -2.5637 H 1 <0> 0.0714 70 H28 -7.2009 17.0766 -4.1916 H 1 <0> 0.0669 71 H29 -6.4669 15.4815 -3.8999 H 1 <0> 0.0693 72 H30 -4.2967 19.0027 -2.9443 H 1 <0> 0.1152 73 H31 -7.2572 18.8092 -3.7658 H 1 <0> 0.1218 74 H32 -5.2685 21.1621 -3.3330 H 1 <0> 0.1141 75 H33 -9.1895 20.6698 -3.3395 H 1 <0> 0.0714 76 H34 -9.1401 21.3880 -4.9674 H 1 <0> 0.0669 77 H35 -8.4061 19.7929 -4.6757 H 1 <0> 0.0688 78 H36 -6.2346 23.3299 -3.7206 H 1 <0> 0.1136 79 H37 -9.1727 23.1206 -4.5350 H 1 <0> 0.1197 80 H38 -9.2752 26.8728 -7.0478 H 1 <0> 0.1080 81 H39 -9.7612 27.7058 -2.8285 H 1 <0> 0.0737 82 H40 -8.1488 27.6378 -3.5880 H 1 <0> 0.0738 83 H41 -10.4506 24.0334 -3.4147 H 1 <0> 0.0604 84 H42 -11.1986 25.5528 -2.8669 H 1 <0> 0.0573 85 H43 -10.8251 25.3157 -4.5910 H 1 <0> 0.0598 86 H44 -7.6581 25.8784 -1.7688 H 1 <0> 0.0563 87 H45 -9.3518 25.8810 -1.2211 H 1 <0> 0.0585 88 H46 -8.5926 24.3635 -1.7590 H 1 <0> 0.0613 89 H47 -10.0155 29.0785 -6.1881 H 1 <0> 0.3781 90 H48 -8.5153 24.0209 -7.1931 H 1 <0> 0.0677 91 H49 -7.6405 25.4772 -7.7245 H 1 <0> 0.0617 92 H50 -6.8780 24.3500 -6.5771 H 1 <0> 0.0651 93 H51 -0.3848 12.8151 -2.5825 H 1 <0> 0.0713 94 H52 -1.1682 13.6920 -1.2463 H 1 <0> 0.0692 95 H53 -0.4342 12.0969 -0.9546 H 1 <0> 0.0671 96 H54 1.5690 8.4995 -1.8023 H 1 <0> 0.0712 97 H55 0.7856 9.3765 -0.4661 H 1 <0> 0.0687 98 H56 1.5196 7.7814 -0.1744 H 1 <0> 0.0677 @BOND 1 1 2 1 2 1 46 1 3 1 47 1 4 1 48 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 12 1 9 4 5 1 10 4 10 1 11 4 11 1 12 5 6 1 13 5 49 1 14 5 50 1 15 6 7 1 16 6 8 1 17 6 9 1 18 8 51 1 19 8 52 1 20 9 53 1 21 10 54 1 22 10 55 1 23 10 56 1 24 11 57 1 25 11 58 1 26 11 59 1 27 12 13 2 28 12 60 1 29 13 14 1 30 13 61 1 31 14 15 2 32 14 45 1 33 15 16 1 34 15 62 1 35 16 17 2 36 16 63 1 37 17 18 1 38 17 64 1 39 18 19 2 40 18 44 1 41 19 20 1 42 19 65 1 43 20 21 2 44 20 66 1 45 21 22 1 46 21 67 1 47 22 23 2 48 22 68 1 49 23 24 1 50 23 25 1 51 24 69 1 52 24 70 1 53 24 71 1 54 25 26 2 55 25 72 1 56 26 27 1 57 26 73 1 58 27 28 2 59 27 74 1 60 28 29 1 61 28 30 1 62 29 75 1 63 29 76 1 64 29 77 1 65 30 31 2 66 30 78 1 67 31 32 1 68 31 79 1 69 32 33 1 70 32 39 1 71 32 34 1 72 34 35 2 73 34 43 1 74 35 36 1 75 35 80 1 76 36 37 1 77 36 38 1 78 36 42 1 79 38 39 1 80 38 81 1 81 38 82 1 82 39 40 1 83 39 41 1 84 40 83 1 85 40 84 1 86 40 85 1 87 41 86 1 88 41 87 1 89 41 88 1 90 42 89 1 91 43 90 1 92 43 91 1 93 43 92 1 94 44 93 1 95 44 94 1 96 44 95 1 97 45 96 1 98 45 97 1 99 45 98 1 @MOLECULE ZINC03830486 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0712 1.1188 -0.0186 C.3 1 <0> 0.0299 2 O1 0.1442 -0.2929 -0.0734 O.3 1 <0> -0.2134 3 N1 0.8616 -0.8094 1.0328 N.2 1 <0> -0.2751 4 C2 1.1236 -2.0855 1.1020 C.2 1 <0> 0.1886 5 C3 0.6732 -2.9892 0.0292 C.2 1 <0> -0.0228 6 C4 -0.0173 -2.6239 -1.0875 C.2 1 <0> -0.1424 7 C5 -0.2354 -3.7984 -1.8309 C.2 1 <0> -0.2288 8 C6 0.3255 -4.8134 -1.1415 C.2 1 <0> -0.0088 9 O2 0.8772 -4.3203 -0.0218 O.3 1 <0> -0.1425 10 C7 1.8746 -2.6262 2.2601 C.2 1 <0> 0.5820 11 O3 2.1187 -3.8147 2.3245 O.2 1 <0> -0.4913 12 N2 2.2867 -1.7994 3.2415 N.am 1 <0> -0.6822 13 C8 3.0289 -2.3338 4.3860 C.3 1 <0> 0.1156 14 H1 2.8155 -3.3870 4.5683 H 1 <0> 0.1461 15 C9 2.9106 -1.4730 5.6327 C.3 1 <0> 0.1376 16 H2 2.7802 -2.0091 6.5728 H 1 <0> 0.1490 17 N3 4.3055 -1.0785 5.2729 N.am 1 <0> -0.5588 18 C10 4.5085 -2.0243 4.3354 C.2 1 <0> 0.5450 19 O4 5.4629 -2.4473 3.7179 O.2 1 <0> -0.4237 20 C11 4.9931 0.0608 5.7413 C.2 1 <0> 0.0883 21 C12 4.3254 1.0859 6.2479 C.2 1 <0> -0.1848 22 C13 2.8531 1.2226 6.4617 C.3 1 <0> -0.0015 23 S1 1.8885 0.0284 5.4568 S.3 1 <0> -0.2504 24 C14 5.1601 2.2698 6.6636 C.3 1 <0> 0.1571 25 O5 4.3212 3.2542 7.2712 O.3 1 <0> -0.3852 26 C15 4.8966 4.4238 7.6083 C.2 1 <0> 0.6476 27 O6 6.0788 4.6038 7.3925 O.2 1 <0> -0.5628 28 N4 4.1614 5.3950 8.1850 N.am 1 <0> -0.8349 29 C16 6.4623 0.1101 5.6669 C.2 1 <0> 0.5151 30 O7 7.0558 1.1375 5.9652 O.co2 1 <0> -0.6561 31 O8 7.0900 -0.8764 5.3067 O.co2 1 <0> -0.6492 32 H3 0.8899 1.6321 0.0096 H 1 <0> 0.0587 33 H4 -0.6269 1.4360 -0.9010 H 1 <0> 0.1026 34 H5 -0.6410 1.3648 0.8775 H 1 <0> 0.0581 35 H6 -0.3360 -1.6261 -1.3506 H 1 <0> 0.1686 36 H7 -0.7545 -3.8733 -2.7751 H 1 <0> 0.1541 37 H8 0.3322 -5.8506 -1.4424 H 1 <0> 0.2086 38 H9 2.0918 -0.8506 3.1900 H 1 <0> 0.4231 39 H10 2.6295 1.0469 7.5140 H 1 <0> 0.0967 40 H11 2.5491 2.2362 6.2003 H 1 <0> 0.1225 41 H12 5.9177 1.9473 7.3778 H 1 <0> 0.1015 42 H13 5.6460 2.6976 5.7868 H 1 <0> 0.0940 43 H14 3.2177 5.2514 8.3573 H 1 <0> 0.4034 44 H15 4.5760 6.2377 8.4279 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 ZINC18274777 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1938 1.4701 0.6085 C.3 1 <0> -0.1738 2 C2 -2.1691 -0.0367 0.6077 C.2 1 <0> 0.5100 3 O1 -3.0611 -0.6582 1.1456 O.2 1 <0> -0.5253 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.6760 5 C3 -1.0811 -2.0905 0.0916 C.ar 1 <0> 0.1315 6 C4 0.1554 -2.7160 0.1778 C.ar 1 <0> -0.1278 7 C5 0.2283 -4.0925 0.2593 C.ar 1 <0> -0.1267 8 C6 -0.9336 -4.8504 0.2546 C.ar 1 <0> 0.0907 9 C7 -2.1693 -4.2261 0.1680 C.ar 1 <0> -0.1267 10 C8 -2.2439 -2.8493 0.0927 C.ar 1 <0> -0.1043 11 O2 -0.8611 -6.2059 0.3344 O.3 1 <0> -0.4991 12 H1 -3.0822 1.8186 1.1352 H 1 <0> 0.0977 13 H2 -1.3026 1.8478 1.1098 H 1 <0> 0.0926 14 H3 -2.2144 1.8337 -0.4188 H 1 <0> 0.0926 15 H4 -0.4783 -0.1997 -0.4782 H 1 <0> 0.4131 16 H5 1.0601 -2.1261 0.1808 H 1 <0> 0.1308 17 H6 1.1901 -4.5792 0.3264 H 1 <0> 0.1337 18 H7 -3.0735 -4.8168 0.1636 H 1 <0> 0.1330 19 H8 -3.2062 -2.3631 0.0301 H 1 <0> 0.1433 20 H9 -0.8763 -6.5480 1.2387 H 1 <0> 0.3908 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 15 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 6 16 1 13 7 8 ar 14 7 17 1 15 8 9 ar 16 8 11 1 17 9 10 ar 18 9 18 1 19 10 19 1 20 11 20 1 @MOLECULE ZINC03860156 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3495 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5972 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5031 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1045 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3051 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5415 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4631 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2823 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4721 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3051 11 H1 -0.2832 -2.9148 0.5866 H 1 <0> 0.1193 12 C7 0.1775 -3.4928 -1.4629 C.3 1 <0> 0.0373 13 H2 0.9267 -3.1463 -2.1747 H 1 <0> 0.0793 14 C8 0.1056 -5.0362 -1.4608 C.3 1 <0> 0.0465 15 H3 0.8193 -5.4528 -2.1716 H 1 <0> 0.0902 16 C9 0.4888 -5.4280 -0.0165 C.3 1 <0> 0.0898 17 H4 -0.4066 -5.5617 0.5906 H 1 <0> 0.0982 18 O1 1.2661 -4.3138 0.4763 O.3 1 <0> -0.3330 19 C10 1.3272 -6.7078 -0.0164 C.3 1 <0> 0.1401 20 O2 1.5723 -7.1166 1.3308 O.3 1 <0> -0.7498 21 P1 2.4256 -8.4288 1.7075 P.3 1 <0> 2.1254 22 O3 1.8087 -9.6769 0.9891 O.2 1 <0> -1.1870 23 O4 3.9092 -8.2385 1.2417 O.3 1 <0> -1.1843 24 O5 2.3892 -8.6480 3.2583 O.3 1 <0> -1.1648 25 O6 -1.2191 -5.4762 -1.7672 O.3 1 <0> -0.5321 26 O7 -1.0998 -2.9297 -1.7685 O.3 1 <0> -0.5309 27 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8229 28 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2009 29 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2313 30 H7 0.7880 -7.4954 -0.5427 H 1 <0> 0.0627 31 H8 2.2767 -6.5201 -0.5176 H 1 <0> 0.0452 32 H9 -1.5313 -5.2049 -2.6412 H 1 <0> 0.3714 33 H10 -1.4113 -3.1237 -2.6632 H 1 <0> 0.3765 34 H11 3.3774 3.1975 -0.0138 H 1 <0> 0.4060 35 H12 4.3085 1.7992 -0.0299 H 1 <0> 0.4181 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 3 4 ar 6 3 27 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 29 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 26 1 21 14 15 1 22 14 16 1 23 14 25 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 30 1 29 19 31 1 30 20 21 1 31 21 22 2 32 21 23 1 33 21 24 1 34 25 32 1 35 26 33 1 36 27 34 1 37 27 35 1 @MOLECULE ZINC03833821 54 57 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -0.7520 1.6588 -0.1667 C.3 1 <0> -0.1663 2 C2 -0.9770 0.1457 -0.1413 C.3 1 <0> -0.0388 3 C3 -2.2972 -0.1663 0.5373 C.3 1 <0> -0.1261 4 C4 -2.2689 0.5080 1.9180 C.3 1 <0> 0.1082 5 H1 -3.1924 0.2731 2.4472 H 1 <0> 0.0604 6 C5 -1.0827 0.0350 2.7533 C.3 1 <0> -0.0524 7 H2 -1.2058 -1.0229 2.9849 H 1 <0> 0.0866 8 C6 0.2486 0.2394 2.0127 C.3 1 <0> -0.0814 9 H3 0.4066 1.3018 1.8270 H 1 <0> 0.1028 10 C7 0.1391 -0.5386 0.6930 C.3 1 <0> -0.0780 11 H4 -0.1092 -1.5841 0.8759 H 1 <0> 0.0846 12 C8 1.3459 -0.4177 -0.2439 C.3 1 <0> -0.1120 13 C9 0.7399 -0.7462 -1.6357 C.3 1 <0> -0.1478 14 C10 -0.7736 -0.4308 -1.5386 C.3 1 <0> 0.1037 15 C11 -1.1639 0.5826 -2.5834 C.2 1 <0> 0.3356 16 O1 -0.3311 1.3258 -3.0444 O.2 1 <0> -0.4139 17 C12 -2.5933 0.6686 -3.0529 C.3 1 <0> 0.0292 18 O2 -2.7101 1.6977 -4.0376 O.3 1 <0> -0.5558 19 O3 -1.5397 -1.6267 -1.6970 O.3 1 <0> -0.5395 20 C13 1.3968 -0.3125 2.8596 C.3 1 <0> -0.1141 21 C14 1.5075 0.4888 4.1606 C.3 1 <0> -0.0960 22 C15 0.1584 0.4521 4.8538 C.2 1 <0> -0.0243 23 C16 0.1019 0.0895 6.1279 C.2 1 <0> -0.2310 24 C17 -1.1894 0.0201 6.8291 C.2 1 <0> 0.4075 25 O4 -1.2417 -0.2722 8.0092 O.2 1 <0> -0.4610 26 C18 -2.4174 0.3120 6.0704 C.2 1 <0> -0.2221 27 C19 -2.3362 0.6803 4.8015 C.2 1 <0> -0.0651 28 C20 -1.0322 0.8343 4.0586 C.3 1 <0> -0.0103 29 C21 -0.8801 2.3122 3.6932 C.3 1 <0> -0.1338 30 O5 -2.1793 1.9234 1.7436 O.3 1 <0> -0.5459 31 H5 0.1094 1.8876 -0.7941 H 1 <0> 0.0526 32 H6 -1.6367 2.1510 -0.5706 H 1 <0> 0.0495 33 H7 -0.5684 2.0159 0.8467 H 1 <0> 0.1148 34 H8 -3.1217 0.2324 -0.0537 H 1 <0> 0.0675 35 H9 -2.4094 -1.2444 0.6529 H 1 <0> 0.0847 36 H10 1.7470 0.5957 -0.2274 H 1 <0> 0.0739 37 H11 2.1152 -1.1425 0.0225 H 1 <0> 0.0724 38 H12 1.2032 -0.1244 -2.4017 H 1 <0> 0.0846 39 H13 0.8881 -1.8006 -1.8689 H 1 <0> 0.0802 40 H14 -2.8910 -0.2856 -3.4876 H 1 <0> 0.0817 41 H15 -3.2403 0.9002 -2.2069 H 1 <0> 0.0808 42 H16 -3.6054 1.8095 -4.3853 H 1 <0> 0.3862 43 H17 -1.4500 -2.0388 -2.5672 H 1 <0> 0.3798 44 H18 1.2044 -1.3596 3.0935 H 1 <0> 0.0668 45 H19 2.3302 -0.2310 2.3027 H 1 <0> 0.0752 46 H20 2.2645 0.0418 4.8049 H 1 <0> 0.0800 47 H21 1.7776 1.5206 3.9355 H 1 <0> 0.0861 48 H22 1.0116 -0.1573 6.6552 H 1 <0> 0.1356 49 H23 -3.3822 0.2255 6.5481 H 1 <0> 0.1372 50 H24 -3.2561 0.8801 4.2721 H 1 <0> 0.1262 51 H25 -1.8492 2.7154 3.3993 H 1 <0> 0.0948 52 H26 -0.5039 2.8628 4.5554 H 1 <0> 0.0440 53 H27 -0.1789 2.4114 2.8646 H 1 <0> 0.0739 54 H28 -2.9172 2.3063 1.2496 H 1 <0> 0.3686 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 10 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 6 1 13 4 30 1 14 6 7 1 15 6 28 1 16 6 8 1 17 8 9 1 18 8 10 1 19 8 20 1 20 10 11 1 21 10 12 1 22 12 13 1 23 12 36 1 24 12 37 1 25 13 14 1 26 13 38 1 27 13 39 1 28 14 15 1 29 14 19 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 43 1 37 20 21 1 38 20 44 1 39 20 45 1 40 21 22 1 41 21 46 1 42 21 47 1 43 22 28 1 44 22 23 2 45 23 24 1 46 23 48 1 47 24 25 2 48 24 26 1 49 26 27 2 50 26 49 1 51 27 28 1 52 27 50 1 53 28 29 1 54 29 51 1 55 29 52 1 56 29 53 1 57 30 54 1 @MOLECULE ZINC12503197 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5550 1.9943 1.0706 C.3 1 <0> 0.0877 2 N1 -1.3946 0.5512 0.8758 N.pl3 1 <0> -0.3058 3 C2 -1.4740 -0.0791 -0.3385 C.ar 1 <0> 0.0622 4 C3 -1.7013 0.3392 -1.6458 C.ar 1 <0> -0.1142 5 C4 -1.7170 -0.5779 -2.6591 C.ar 1 <0> -0.0791 6 C5 -1.5086 -1.9271 -2.4032 C.ar 1 <0> -0.1299 7 C6 -1.2833 -2.3653 -1.1279 C.ar 1 <0> -0.0516 8 C7 -1.2628 -1.4479 -0.0813 C.ar 1 <0> -0.1064 9 C8 -1.0610 -1.5190 1.3718 C.2 1 <0> -0.0223 10 N2 -1.1560 -0.2855 1.8198 N.2 1 <0> -0.2051 11 C9 -0.7989 -2.7307 2.1691 C.2 1 <0> 0.6215 12 O1 -0.7315 -3.8151 1.6229 O.2 1 <0> -0.5225 13 N3 -0.6342 -2.6368 3.5034 N.am 1 <0> -0.7237 14 C10 -0.3717 -3.8503 4.3019 C.3 1 <0> 0.1465 15 C11 1.1171 -4.1596 4.2385 C.3 1 <0> -0.1565 16 C12 1.5740 -5.1421 5.3028 C.3 1 <0> 0.0355 17 H1 2.0983 -5.9724 4.8195 H 1 <0> 0.1379 18 C13 2.5643 -4.4447 6.2478 C.3 1 <0> -0.1405 19 C14 1.8448 -3.3204 6.9954 C.3 1 <0> -0.1411 20 C15 0.6242 -3.8800 7.7289 C.3 1 <0> -0.1403 21 C16 -0.2842 -4.6067 6.7252 C.3 1 <0> 0.0358 22 H2 -1.1168 -5.0456 7.2845 H 1 <0> 0.1394 23 C17 -0.8350 -3.5996 5.7299 C.3 1 <0> -0.1496 24 N4 0.4799 -5.6803 6.1025 N.4 1 <0> -0.3706 25 C18 -0.3546 -6.6190 5.3652 C.3 1 <0> -0.0577 26 H3 -0.5849 2.4832 0.9803 H 1 <0> 0.0868 27 H4 -2.2330 2.3899 0.3144 H 1 <0> 0.0983 28 H5 -1.9663 2.1836 2.0621 H 1 <0> 0.0991 29 H6 -1.8653 1.3851 -1.8591 H 1 <0> 0.1314 30 H7 -1.8943 -0.2491 -3.6725 H 1 <0> 0.1371 31 H8 -1.5249 -2.6357 -3.2181 H 1 <0> 0.1345 32 H9 -1.1225 -3.4155 -0.9340 H 1 <0> 0.1372 33 H10 -0.6880 -1.7718 3.9391 H 1 <0> 0.4119 34 H11 -0.9501 -4.6583 3.8486 H 1 <0> 0.1045 35 H12 1.3554 -4.5687 3.2471 H 1 <0> 0.1049 36 H13 1.6813 -3.2240 4.3449 H 1 <0> 0.1049 37 H14 2.9492 -5.1735 6.9600 H 1 <0> 0.0900 38 H15 3.3857 -4.0330 5.6634 H 1 <0> 0.1115 39 H16 2.5293 -2.8749 7.7212 H 1 <0> 0.0948 40 H17 1.5296 -2.5522 6.2889 H 1 <0> 0.0829 41 H18 0.9453 -4.5845 8.4945 H 1 <0> 0.0910 42 H19 0.0672 -3.0652 8.1889 H 1 <0> 0.1121 43 H20 -0.5284 -2.5897 6.0331 H 1 <0> 0.1072 44 H21 -1.9327 -3.6273 5.7618 H 1 <0> 0.1056 45 H22 0.2223 -7.5147 5.1350 H 1 <0> 0.1280 46 H23 -1.2195 -6.8895 5.9709 H 1 <0> 0.1266 47 H24 -0.6911 -6.1553 4.4380 H 1 <0> 0.1238 48 H25 0.9153 -6.2122 6.8708 H 1 <0> 0.4261 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 10 1 6 2 3 1 7 3 8 ar 8 3 4 ar 9 4 5 ar 10 4 29 1 11 5 6 ar 12 5 30 1 13 6 7 ar 14 6 31 1 15 7 8 ar 16 7 32 1 17 8 9 1 18 9 10 2 19 9 11 1 20 11 12 2 21 11 13 am 22 13 14 1 23 13 33 1 24 14 23 1 25 14 15 1 26 14 34 1 27 15 16 1 28 15 35 1 29 15 36 1 30 16 17 1 31 16 24 1 32 16 18 1 33 18 19 1 34 18 37 1 35 18 38 1 36 19 20 1 37 19 39 1 38 19 40 1 39 20 21 1 40 20 41 1 41 20 42 1 42 21 22 1 43 21 23 1 44 21 24 1 45 23 43 1 46 23 44 1 47 24 25 1 48 24 48 1 49 25 45 1 50 25 46 1 51 25 47 1 @MOLECULE ZINC03978030 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0738 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1752 3 C3 -1.1812 -0.6001 0.0049 C.2 1 <0> 0.0762 4 N1 -1.2792 -2.0012 -0.0500 N.am 1 <0> -0.5453 5 C4 -0.1995 -2.9851 0.2230 C.3 1 <0> 0.1196 6 H1 -0.0517 -3.2448 1.2712 H 1 <0> 0.1434 7 C5 -1.0295 -3.9685 -0.5740 C.3 1 <0> 0.1169 8 H2 -1.2069 -4.9156 -0.0644 H 1 <0> 0.1545 9 C6 -2.1293 -2.9585 -0.3915 C.2 1 <0> 0.5258 10 O1 -3.3354 -3.0033 -0.5114 O.2 1 <0> -0.4315 11 N2 -0.5900 -4.1339 -1.9617 N.am 1 <0> -0.6635 12 C7 -0.8644 -5.2752 -2.6240 C.2 1 <0> 0.5112 13 O2 -1.4752 -6.1653 -2.0711 O.2 1 <0> -0.5178 14 C8 -0.4124 -5.4454 -4.0514 C.3 1 <0> 0.0623 15 H3 0.5876 -5.0275 -4.1682 H 1 <0> 0.1685 16 C9 -1.3673 -4.7272 -4.9698 C.2 1 <0> -0.2049 17 C10 -0.9281 -3.7153 -5.6543 C.2 1 <0> -0.0483 18 C11 -1.7939 -2.9332 -6.5955 C.3 1 <0> -0.0773 19 C12 -3.2476 -3.1413 -6.2942 C.2 1 <0> -0.1505 20 C13 -3.6869 -4.1533 -5.6097 C.2 1 <0> -0.1555 21 C14 -2.7817 -5.2159 -5.0581 C.3 1 <0> -0.0607 22 N3 -0.3885 -6.8746 -4.3904 N.4 1 <0> -0.6173 23 S1 1.2943 -2.3448 -0.6082 S.3 1 <0> -0.2518 24 C15 1.3546 -0.6399 -0.0143 C.3 1 <0> -0.0214 25 C16 -2.4062 0.2135 0.0668 C.2 1 <0> 0.5172 26 O3 -2.3284 1.4336 0.1152 O.co2 1 <0> -0.6561 27 O4 -3.5022 -0.3302 0.0698 O.co2 1 <0> -0.6571 28 H4 1.0042 1.8801 0.0026 H 1 <0> 0.0270 29 H5 -0.5455 1.8639 -0.8728 H 1 <0> 0.0767 30 H6 -0.5286 1.8543 0.9071 H 1 <0> 0.0843 31 H7 -0.1015 -3.4221 -2.4039 H 1 <0> 0.4217 32 H8 0.1057 -3.4241 -5.5404 H 1 <0> 0.1287 33 H9 -1.5577 -1.8733 -6.5012 H 1 <0> 0.1020 34 H10 -1.5914 -3.2538 -7.6174 H 1 <0> 0.1071 35 H11 -3.9603 -2.4180 -6.6621 H 1 <0> 0.1218 36 H12 -4.7491 -4.2356 -5.4331 H 1 <0> 0.1215 37 H13 -2.8173 -6.0920 -5.7057 H 1 <0> 0.0873 38 H14 -3.1263 -5.4947 -4.0623 H 1 <0> 0.0904 39 H15 -1.3141 -7.2614 -4.2824 H 1 <0> 0.4417 40 H16 -0.0858 -6.9885 -5.3462 H 1 <0> 0.4427 41 H17 2.0130 -0.0577 -0.6589 H 1 <0> 0.1217 42 H18 1.7594 -0.6397 0.9977 H 1 <0> 0.0977 43 H19 0.2509 -7.3554 -3.7756 H 1 <0> 0.4401 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 24 1 6 2 3 2 7 3 4 1 8 3 25 1 9 4 9 am 10 4 5 1 11 5 6 1 12 5 7 1 13 5 23 1 14 7 8 1 15 7 9 1 16 7 11 1 17 9 10 2 18 11 12 am 19 11 31 1 20 12 13 2 21 12 14 1 22 14 15 1 23 14 16 1 24 14 22 1 25 16 21 1 26 16 17 2 27 17 18 1 28 17 32 1 29 18 19 1 30 18 33 1 31 18 34 1 32 19 20 2 33 19 35 1 34 20 21 1 35 20 36 1 36 21 37 1 37 21 38 1 38 22 39 1 39 22 40 1 40 22 43 1 41 23 24 1 42 24 41 1 43 24 42 1 44 25 26 2 45 25 27 1 @MOLECULE ZINC04097416 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1594 1.6766 0.2363 C.3 1 <0> -0.1596 2 C2 0.0512 0.1509 0.1959 C.3 1 <0> -0.0992 3 C3 0.9337 -0.4521 1.2906 C.3 1 <0> -0.0327 4 C4 2.3604 0.0518 1.1410 C.3 1 <0> -0.0691 5 C5 2.8379 -0.4055 -0.2299 C.2 1 <0> -0.1091 6 C6 3.3985 0.4460 -1.0526 C.2 1 <0> -0.2134 7 C7 2.6603 -1.8471 -0.6321 C.3 1 <0> -0.0357 8 H1 3.3765 -2.4639 -0.0892 H 1 <0> 0.0833 9 C8 1.2322 -2.3183 -0.3059 C.3 1 <0> -0.0787 10 H2 0.5191 -1.7827 -0.9325 H 1 <0> 0.0857 11 C9 0.9672 -1.9986 1.1513 C.3 1 <0> -0.0816 12 H3 1.7449 -2.4218 1.7871 H 1 <0> 0.0777 13 C10 -0.4282 -2.3893 1.6547 C.3 1 <0> -0.1133 14 C11 -0.6339 -1.4577 2.8788 C.3 1 <0> -0.1442 15 C12 0.2884 -0.2344 2.6574 C.3 1 <0> 0.2503 16 C13 1.3209 -0.1787 3.7050 C.1 1 <0> -0.2084 17 C14 2.1444 -0.1343 4.5406 C.1 1 <0> -0.1820 18 O1 -0.4803 0.9703 2.6549 O.3 1 <0> -0.5303 19 C15 1.1300 -3.8176 -0.5814 C.3 1 <0> -0.1104 20 C16 1.3201 -4.0647 -2.0819 C.3 1 <0> -0.0868 21 C17 2.6323 -3.4368 -2.5194 C.2 1 <0> -0.1131 22 C18 3.4607 -4.1643 -3.2102 C.2 1 <0> -0.1585 23 C19 4.7908 -3.6639 -3.6945 C.3 1 <0> -0.0899 24 C20 4.7303 -2.1400 -3.8381 C.3 1 <0> -0.1210 25 C21 4.2968 -1.5469 -2.4977 C.3 1 <0> -0.1366 26 C22 2.8861 -2.0139 -2.1356 C.3 1 <0> -0.0392 27 H4 2.1694 -1.3833 -2.6617 H 1 <0> 0.0736 28 H5 1.2076 1.9683 0.1711 H 1 <0> 0.0500 29 H6 -0.3892 2.1021 -0.6040 H 1 <0> 0.0421 30 H7 -0.2632 2.0462 1.1706 H 1 <0> 0.0856 31 H8 -0.9850 -0.1443 0.3608 H 1 <0> 0.0627 32 H9 0.3816 -0.2111 -0.7777 H 1 <0> 0.0670 33 H10 2.3805 1.1400 1.2000 H 1 <0> 0.0775 34 H11 2.9918 -0.3775 1.9190 H 1 <0> 0.0669 35 H12 3.9509 1.2887 -0.6638 H 1 <0> 0.0960 36 H13 3.3083 0.3054 -2.1196 H 1 <0> 0.1198 37 H14 -1.1816 -2.1943 0.8915 H 1 <0> 0.0745 38 H15 -0.4488 -3.4356 1.9593 H 1 <0> 0.0704 39 H16 -1.6741 -1.1367 2.9340 H 1 <0> 0.0811 40 H17 -0.3531 -1.9767 3.7952 H 1 <0> 0.0720 41 H18 2.8809 -0.0946 5.2879 H 1 <0> 0.2177 42 H19 -0.9145 1.1615 3.4975 H 1 <0> 0.3714 43 H20 1.9047 -4.3443 -0.0241 H 1 <0> 0.0624 44 H21 0.1486 -4.1787 -0.2738 H 1 <0> 0.0667 45 H22 1.3460 -5.1372 -2.2751 H 1 <0> 0.0676 46 H23 0.4964 -3.6119 -2.6339 H 1 <0> 0.0699 47 H24 3.1774 -5.1792 -3.4469 H 1 <0> 0.1021 48 H25 5.5649 -3.9318 -2.9754 H 1 <0> 0.0710 49 H26 5.0189 -4.1124 -4.6614 H 1 <0> 0.0676 50 H27 5.7146 -1.7573 -4.1079 H 1 <0> 0.0640 51 H28 4.0078 -1.8722 -4.6090 H 1 <0> 0.0621 52 H29 4.9925 -1.8663 -1.7218 H 1 <0> 0.0616 53 H30 4.3101 -0.4590 -2.5652 H 1 <0> 0.0925 @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 11 1 9 3 15 1 10 3 4 1 11 4 5 1 12 4 33 1 13 4 34 1 14 5 6 2 15 5 7 1 16 6 35 1 17 6 36 1 18 7 8 1 19 7 26 1 20 7 9 1 21 9 10 1 22 9 11 1 23 9 19 1 24 11 12 1 25 11 13 1 26 13 14 1 27 13 37 1 28 13 38 1 29 14 15 1 30 14 39 1 31 14 40 1 32 15 16 1 33 15 18 1 34 16 17 3 35 17 41 1 36 18 42 1 37 19 20 1 38 19 43 1 39 19 44 1 40 20 21 1 41 20 45 1 42 20 46 1 43 21 26 1 44 21 22 2 45 22 23 1 46 22 47 1 47 23 24 1 48 23 48 1 49 23 49 1 50 24 25 1 51 24 50 1 52 24 51 1 53 25 26 1 54 25 52 1 55 25 53 1 56 26 27 1 @MOLECULE ZINC12496506 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1279 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1102 3 C3 0.0060 -0.7034 -1.2025 C.ar 1 <0> 0.2572 4 C4 0.0256 -2.0950 -1.1580 C.ar 1 <0> -0.2243 5 C5 0.0403 -2.7269 0.0686 C.ar 1 <0> 0.1760 6 N1 0.0360 -2.0293 1.1886 N.ar 1 <0> -0.4713 7 C6 0.0229 -0.7096 1.1873 C.ar 1 <0> 0.1954 8 C7 0.0252 0.0359 2.4970 C.3 1 <0> -0.4718 9 S1 -1.6840 0.3117 3.0387 S.o 1 <0> 1.4417 10 O1 -2.2676 -0.9282 3.4146 O.2 1 <0> -0.8138 11 C8 -1.5134 1.1816 4.5614 C.2 1 <0> -0.0953 12 N2 -1.4141 0.5973 5.7859 N.pl3 1 <0> -0.5692 13 H1 -1.4243 -0.3548 5.9711 H 1 <0> 0.4277 14 C9 -1.2957 1.6105 6.7160 C.ar 1 <0> 0.0760 15 C10 -1.1633 1.6441 8.0976 C.ar 1 <0> -0.1248 16 C11 -1.0659 2.8573 8.7449 C.ar 1 <0> -0.0704 17 C12 -1.0998 4.0433 8.0250 C.ar 1 <0> -0.1244 18 C13 -1.2296 4.0296 6.6653 C.ar 1 <0> -0.0465 19 C14 -1.3296 2.8115 5.9876 C.ar 1 <0> 0.0296 20 N3 -1.4584 2.4763 4.6781 N.2 1 <0> -0.3939 21 O2 -0.0093 -0.0452 -2.3895 O.3 1 <0> -0.2657 22 C15 -0.0038 -0.8440 -3.5744 C.3 1 <0> 0.0466 23 C16 -0.0230 0.0669 -4.8036 C.3 1 <0> -0.1240 24 C17 -0.0171 -0.7883 -6.0723 C.3 1 <0> 0.0640 25 O3 -0.0350 0.0624 -7.2203 O.3 1 <0> -0.3876 26 C18 -0.0312 -0.6404 -8.4646 C.3 1 <0> 0.0302 27 H2 1.0042 1.8801 0.0026 H 1 <0> 0.1040 28 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.1051 29 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0934 30 H5 0.0289 -2.6719 -2.0710 H 1 <0> 0.1898 31 H6 0.0552 -3.8059 0.1125 H 1 <0> 0.2151 32 H7 0.5542 -0.5508 3.2481 H 1 <0> 0.1330 33 H8 0.5247 0.9960 2.3677 H 1 <0> 0.1817 34 H9 -1.1370 0.7241 8.6626 H 1 <0> 0.1297 35 H10 -0.9628 2.8850 9.8196 H 1 <0> 0.1405 36 H11 -1.0232 4.9867 8.5452 H 1 <0> 0.1407 37 H12 -1.2553 4.9585 6.1149 H 1 <0> 0.1401 38 H13 0.8950 -1.4604 -3.5929 H 1 <0> 0.0864 39 H14 -0.8848 -1.4857 -3.5840 H 1 <0> 0.0873 40 H15 -0.9217 0.6833 -4.7851 H 1 <0> 0.0931 41 H16 0.8580 0.7087 -4.7940 H 1 <0> 0.0923 42 H17 0.8817 -1.4047 -6.0908 H 1 <0> 0.0548 43 H18 -0.8981 -1.4301 -6.0819 H 1 <0> 0.0553 44 H19 -0.9124 -1.2791 -8.5238 H 1 <0> 0.0458 45 H20 -0.0455 0.0757 -9.2863 H 1 <0> 0.0940 46 H21 0.8673 -1.2537 -8.5327 H 1 <0> 0.0456 47 H22 0.0466 -2.4996 2.0368 H 1 <0> 0.4487 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 21 1 9 4 5 ar 10 4 30 1 11 5 6 ar 12 5 31 1 13 6 7 ar 14 6 47 1 15 7 8 1 16 8 9 1 17 8 32 1 18 8 33 1 19 9 10 2 20 9 11 1 21 11 20 2 22 11 12 1 23 12 13 1 24 12 14 1 25 14 19 ar 26 14 15 ar 27 15 16 ar 28 15 34 1 29 16 17 ar 30 16 35 1 31 17 18 ar 32 17 36 1 33 18 19 ar 34 18 37 1 35 19 20 1 36 21 22 1 37 22 23 1 38 22 38 1 39 22 39 1 40 23 24 1 41 23 40 1 42 23 41 1 43 24 25 1 44 24 42 1 45 24 43 1 46 25 26 1 47 26 44 1 48 26 45 1 49 26 46 1 @MOLECULE ZINC00968358 36 36 0 0 0 SMALL USER_CHARGES 1-cyclohexyl-N,2-dimethyl-propan-2-amine @ATOM 1 C1 2.4026 -0.3970 1.1074 C.3 1 <0> -0.1820 2 C2 2.1627 1.1086 1.2367 C.3 1 <0> 0.0662 3 C3 3.4625 1.7979 1.6562 C.3 1 <0> -0.1793 4 C4 1.6999 1.6687 -0.1098 C.3 1 <0> -0.1341 5 C5 0.4776 0.8866 -0.5946 C.3 1 <0> -0.1102 6 C6 -0.7055 1.1610 0.3360 C.3 1 <0> -0.1159 7 C7 -1.9278 0.3789 -0.1489 C.3 1 <0> -0.1272 8 C8 -2.2841 0.8190 -1.5702 C.3 1 <0> -0.1242 9 C9 -1.1011 0.5446 -2.5007 C.3 1 <0> -0.1273 10 C10 0.1213 1.3267 -2.0159 C.3 1 <0> -0.1143 11 N1 1.1287 1.3543 2.2508 N.4 1 <0> -0.5595 12 C11 1.5394 0.8287 3.5596 C.3 1 <0> -0.0581 13 H1 1.4680 -0.8926 0.8058 H 1 <0> 0.0813 14 H2 2.7353 -0.7997 2.0754 H 1 <0> 0.0807 15 H3 3.1769 -0.5810 0.3480 H 1 <0> 0.1029 16 H4 3.2900 2.8803 1.7492 H 1 <0> 0.0800 17 H5 4.2367 1.6138 0.8968 H 1 <0> 0.1010 18 H6 3.7952 1.3951 2.6242 H 1 <0> 0.0808 19 H7 1.4339 2.7297 0.0064 H 1 <0> 0.0893 20 H8 2.5120 1.5728 -0.8455 H 1 <0> 0.1115 21 H9 0.7056 -0.1895 -0.5904 H 1 <0> 0.0932 22 H10 -0.4493 0.8444 1.3578 H 1 <0> 0.0519 23 H11 -0.9334 2.2371 0.3318 H 1 <0> 0.0918 24 H12 -1.6999 -0.6972 -0.1446 H 1 <0> 0.0724 25 H13 -2.7784 0.5762 0.5201 H 1 <0> 0.0752 26 H14 -3.1629 0.2566 -1.9187 H 1 <0> 0.0738 27 H15 -2.5121 1.8951 -1.5745 H 1 <0> 0.0677 28 H16 -0.8732 -0.5315 -2.4964 H 1 <0> 0.0665 29 H17 -1.3572 0.8611 -3.5226 H 1 <0> 0.0732 30 H18 -0.1066 2.4028 -2.0202 H 1 <0> 0.0700 31 H19 0.9718 1.1293 -2.6850 H 1 <0> 0.0741 32 H20 0.9562 2.4367 2.3438 H 1 <0> 0.4394 33 H21 0.7486 1.0258 4.2984 H 1 <0> 0.1213 34 H22 2.4696 1.3224 3.8775 H 1 <0> 0.1165 35 H23 1.7075 -0.2557 3.4829 H 1 <0> 0.1174 36 H24 0.1942 0.8587 1.9492 H 1 <0> 0.4341 @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 11 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 10 1 15 5 6 1 16 5 21 1 17 6 7 1 18 6 22 1 19 6 23 1 20 7 8 1 21 7 24 1 22 7 25 1 23 8 9 1 24 8 26 1 25 8 27 1 26 9 10 1 27 9 28 1 28 9 29 1 29 10 30 1 30 10 31 1 31 11 12 1 32 11 32 1 33 11 36 1 34 12 33 1 35 12 34 1 36 12 35 1 @MOLECULE ZINC00895297 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0264 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0770 3 C2 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0265 4 H2 1.4079 2.7053 0.0031 H 1 <0> 0.0770 5 C3 2.1515 1.1162 1.2180 C.2 1 <0> 0.4763 6 O1 3.0964 0.3554 1.0954 O.co2 1 <0> -0.7089 7 O2 1.7964 1.4731 2.3285 O.co2 1 <0> -0.6909 8 O3 2.0915 1.1546 -1.1786 O.3 1 <0> -0.5426 9 C4 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.4763 10 O4 -0.3865 1.2281 -2.3233 O.co2 1 <0> -0.6909 11 O5 -1.6864 2.3458 -1.0902 O.co2 1 <0> -0.7088 12 O6 -0.6816 1.5467 1.1837 O.3 1 <0> -0.5426 13 H3 2.1422 0.1915 -1.2503 H 1 <0> 0.3626 14 H4 -0.7322 2.5097 1.2555 H 1 <0> 0.3626 @BOND 1 1 2 1 2 1 3 1 3 1 9 1 4 1 12 1 5 3 4 1 6 3 5 1 7 3 8 1 8 5 6 2 9 5 7 1 10 8 13 1 11 9 10 2 12 9 11 1 13 12 14 1 @MOLECULE ZINC12358606 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0264 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0770 3 C2 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0264 4 H2 1.4079 2.7053 0.0031 H 1 <0> 0.0770 5 C3 2.1281 1.1294 -1.2427 C.2 1 <0> 0.4763 6 O1 1.7518 1.4982 -2.3423 O.co2 1 <0> -0.6910 7 O2 3.0749 0.3674 -1.1463 O.co2 1 <0> -0.7088 8 O3 2.1138 1.1420 1.1549 O.3 1 <0> -0.5426 9 C4 -0.7181 1.5718 1.2479 C.2 1 <0> 0.4763 10 O4 -1.6650 2.3338 1.1515 O.co2 1 <0> -0.7089 11 O5 -0.3419 1.2030 2.3474 O.co2 1 <0> -0.6909 12 O6 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5426 13 H3 2.1657 0.1783 1.2153 H 1 <0> 0.3626 14 H4 -0.7557 2.5229 -1.2101 H 1 <0> 0.3626 @BOND 1 1 2 1 2 1 3 1 3 1 9 1 4 1 12 1 5 3 4 1 6 3 5 1 7 3 8 1 8 5 6 2 9 5 7 1 10 8 13 1 11 9 10 2 12 9 11 1 13 12 14 1 @MOLECULE ZINC01699600 49 51 0 0 0 SMALL USER_CHARGES dimethyl-(3-methylbut-2-enyl)BLAHol @ATOM 1 C1 5.4715 3.8378 -3.9728 C.3 1 <0> -0.1703 2 C2 4.8033 3.2373 -2.7344 C.3 1 <0> -0.0892 3 H1 5.0622 2.1817 -2.6516 H 1 <0> 0.1203 4 C3 5.2604 4.0058 -1.4802 C.3 1 <0> 0.0316 5 H2 6.3497 3.9720 -1.4652 H 1 <0> 0.1341 6 C4 4.7561 3.2969 -0.2351 C.3 1 <0> -0.0863 7 C5 3.3166 2.8782 -0.3681 C.ar 1 <0> -0.1107 8 C6 2.6636 2.4433 0.7803 C.ar 1 <0> -0.0944 9 C7 1.3499 2.0303 0.7271 C.ar 1 <0> -0.1363 10 C8 0.6722 2.0384 -0.4837 C.ar 1 <0> 0.1232 11 C9 1.3190 2.4800 -1.6260 C.ar 1 <0> -0.1393 12 C10 2.6388 2.9012 -1.5655 C.ar 1 <0> -0.0634 13 C11 3.2825 3.3897 -2.8422 C.3 1 <0> -0.0203 14 C12 2.9546 4.8875 -2.9774 C.3 1 <0> -0.1365 15 C13 3.4112 5.5828 -1.6899 C.3 1 <0> -0.0091 16 C14 5.3451 6.1316 -0.3445 C.3 1 <0> 0.0296 17 C15 6.8128 5.8487 -0.1519 C.2 1 <0> -0.2617 18 C16 7.6709 6.8378 -0.1131 C.2 1 <0> -0.0332 19 C17 7.2129 8.2444 -0.4005 C.3 1 <0> -0.1490 20 C18 9.1160 6.5689 0.2190 C.3 1 <0> -0.1381 21 C19 2.7482 2.6110 -4.0460 C.3 1 <0> -0.1469 22 O1 -0.6196 1.6210 -0.5473 O.3 1 <0> -0.4968 23 H3 5.2188 4.8956 -4.0451 H 1 <0> 0.0539 24 H4 6.5528 3.7272 -3.8920 H 1 <0> 0.0748 25 H5 5.1187 3.3184 -4.8638 H 1 <0> 0.0874 26 H6 5.3677 2.4120 -0.0590 H 1 <0> 0.1188 27 H7 4.8512 3.9686 0.6181 H 1 <0> 0.0961 28 H8 3.1895 2.4337 1.7236 H 1 <0> 0.1317 29 H9 0.8504 1.6971 1.6248 H 1 <0> 0.1364 30 H10 0.7926 2.4967 -2.5688 H 1 <0> 0.1374 31 H11 3.4861 5.3063 -3.8319 H 1 <0> 0.0968 32 H12 1.8808 5.0202 -3.1092 H 1 <0> 0.1135 33 H13 3.1801 6.6463 -1.7497 H 1 <0> 0.1257 34 H14 2.8919 5.1456 -0.8371 H 1 <0> 0.1343 35 H15 5.1974 7.2018 -0.4896 H 1 <0> 0.1307 36 H16 4.7934 5.8049 0.5369 H 1 <0> 0.1357 37 H17 7.1571 4.8306 -0.0459 H 1 <0> 0.1344 38 H18 6.8146 8.6903 0.5109 H 1 <0> 0.0870 39 H19 8.0568 8.8359 -0.7556 H 1 <0> 0.0835 40 H20 6.4360 8.2246 -1.1648 H 1 <0> 0.0677 41 H21 9.2561 5.5023 0.3946 H 1 <0> 0.0716 42 H22 9.7450 6.8858 -0.6129 H 1 <0> 0.0825 43 H23 9.3922 7.1241 1.1154 H 1 <0> 0.0857 44 H24 1.6694 2.7495 -4.1186 H 1 <0> 0.0711 45 H25 3.2236 2.9774 -4.9558 H 1 <0> 0.0718 46 H26 2.9708 1.5513 -3.9211 H 1 <0> 0.0704 47 H27 -0.7192 0.6765 -0.7289 H 1 <0> 0.4005 48 N1 4.8801 5.4331 -1.5511 N.4 1 <0> -0.3814 49 H28 5.3316 5.8532 -2.3721 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 13 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 48 1 11 6 7 1 12 6 26 1 13 6 27 1 14 7 12 ar 15 7 8 ar 16 8 9 ar 17 8 28 1 18 9 10 ar 19 9 29 1 20 10 11 ar 21 10 22 1 22 11 12 ar 23 11 30 1 24 12 13 1 25 13 14 1 26 13 21 1 27 14 15 1 28 14 31 1 29 14 32 1 30 15 33 1 31 15 34 1 32 15 48 1 33 16 17 1 34 16 35 1 35 16 36 1 36 16 48 1 37 17 18 2 38 17 37 1 39 18 19 1 40 18 20 1 41 19 38 1 42 19 39 1 43 19 40 1 44 20 41 1 45 20 42 1 46 20 43 1 47 21 44 1 48 21 45 1 49 21 46 1 50 22 47 1 51 48 49 1 @MOLECULE ZINC12402836 58 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8538 2.3356 -5.5554 C.3 1 <0> -0.1878 2 C2 -1.0529 0.8415 -5.2932 C.3 1 <0> -0.0174 3 N1 -0.7528 0.5471 -3.8856 N.4 1 <0> -0.3876 4 C3 -1.7299 1.2264 -3.0242 C.3 1 <0> -0.0157 5 C4 -1.3270 1.0505 -1.5587 C.3 1 <0> -0.1892 6 C5 -0.8274 -0.9028 -3.6618 C.3 1 <0> -0.0058 7 C6 0.2741 -1.5998 -4.4629 C.3 1 <0> 0.0256 8 O1 1.5521 -1.1808 -3.9799 O.3 1 <0> -0.3271 9 C7 2.6438 -1.6359 -4.6486 C.ar 1 <0> 0.1168 10 C8 2.4847 -2.4648 -5.7514 C.ar 1 <0> -0.2008 11 C9 3.5897 -2.9283 -6.4327 C.ar 1 <0> -0.0542 12 C10 4.8700 -2.5633 -6.0128 C.ar 1 <0> -0.0628 13 C11 5.0258 -1.7299 -4.9038 C.ar 1 <0> -0.0541 14 C12 3.9156 -1.2664 -4.2309 C.ar 1 <0> -0.1392 15 C13 6.0586 -3.0588 -6.7408 C.2 1 <0> -0.0320 16 C14 6.2742 -2.6795 -8.0257 C.2 1 <0> -0.0003 17 C15 7.3804 -3.2737 -8.7925 C.ar 1 <0> -0.0654 18 C16 7.5488 -4.6619 -8.8226 C.ar 1 <0> -0.0824 19 C17 8.5877 -5.2111 -9.5439 C.ar 1 <0> -0.1196 20 C18 9.4628 -4.3925 -10.2366 C.ar 1 <0> -0.1015 21 C19 9.3032 -3.0179 -10.2114 C.ar 1 <0> -0.1201 22 C20 8.2656 -2.4537 -9.4998 C.ar 1 <0> -0.0923 23 Cl1 5.2448 -1.4930 -8.7647 Cl 1 <0> -0.0607 24 C21 7.0125 -3.9682 -6.0680 C.ar 1 <0> -0.0445 25 C22 6.6149 -5.2550 -5.7026 C.ar 1 <0> -0.1038 26 C23 7.5090 -6.0979 -5.0755 C.ar 1 <0> -0.1169 27 C24 8.7973 -5.6698 -4.8083 C.ar 1 <0> -0.1098 28 C25 9.1977 -4.3952 -5.1681 C.ar 1 <0> -0.1143 29 C26 8.3152 -3.5446 -5.8013 C.ar 1 <0> -0.0949 30 H1 -1.5225 2.9094 -4.9137 H 1 <0> 0.0816 31 H2 0.1793 2.6079 -5.3395 H 1 <0> 0.0810 32 H3 -1.0765 2.5540 -6.5998 H 1 <0> 0.1068 33 H4 -2.0860 0.5691 -5.5091 H 1 <0> 0.1312 34 H5 -0.3842 0.2677 -5.9348 H 1 <0> 0.1278 35 H6 -1.7542 2.2882 -3.2695 H 1 <0> 0.1338 36 H7 -2.7176 0.7940 -3.1839 H 1 <0> 0.1298 37 H8 -0.3642 1.5315 -1.3864 H 1 <0> 0.0818 38 H9 -2.0811 1.5068 -0.9174 H 1 <0> 0.1068 39 H10 -1.2488 -0.0120 -1.3284 H 1 <0> 0.0798 40 H11 -0.6942 -1.1141 -2.6008 H 1 <0> 0.1443 41 H12 -1.8008 -1.2709 -3.9861 H 1 <0> 0.1493 42 H13 0.1787 -2.6796 -4.3486 H 1 <0> 0.1095 43 H14 0.1796 -1.3362 -5.5163 H 1 <0> 0.0864 44 H15 1.4938 -2.7470 -6.0754 H 1 <0> 0.1291 45 H16 3.4652 -3.5731 -7.2900 H 1 <0> 0.1307 46 H17 6.0148 -1.4457 -4.5757 H 1 <0> 0.1362 47 H18 4.0352 -0.6183 -3.3753 H 1 <0> 0.1351 48 H19 6.8672 -5.3019 -8.2821 H 1 <0> 0.1237 49 H20 8.7191 -6.2828 -9.5682 H 1 <0> 0.1269 50 H21 10.2748 -4.8287 -10.7995 H 1 <0> 0.1265 51 H22 9.9904 -2.3859 -10.7542 H 1 <0> 0.1279 52 H23 8.1395 -1.3812 -9.4850 H 1 <0> 0.1252 53 H24 5.6094 -5.5901 -5.9099 H 1 <0> 0.1205 54 H25 7.2026 -7.0941 -4.7921 H 1 <0> 0.1253 55 H26 9.4933 -6.3333 -4.3166 H 1 <0> 0.1247 56 H27 10.2046 -4.0668 -4.9565 H 1 <0> 0.1256 57 H28 8.6304 -2.5516 -6.0859 H 1 <0> 0.1212 58 H29 0.1756 0.8743 -3.6641 H 1 <0> 0.4295 @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 6 1 10 3 58 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 37 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 9 14 ar 25 9 10 ar 26 10 11 ar 27 10 44 1 28 11 12 ar 29 11 45 1 30 12 13 ar 31 12 15 1 32 13 14 ar 33 13 46 1 34 14 47 1 35 15 16 2 36 15 24 1 37 16 17 1 38 16 23 1 39 17 22 ar 40 17 18 ar 41 18 19 ar 42 18 48 1 43 19 20 ar 44 19 49 1 45 20 21 ar 46 20 50 1 47 21 22 ar 48 21 51 1 49 22 52 1 50 24 29 ar 51 24 25 ar 52 25 26 ar 53 25 53 1 54 26 27 ar 55 26 54 1 56 27 28 ar 57 27 55 1 58 28 29 ar 59 28 56 1 60 29 57 1 @MOLECULE ZINC03983907 30 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1724 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5139 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5199 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.7186 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.1348 6 H1 -0.2952 -2.5082 -0.5979 H 1 <0> 0.1119 7 C4 -2.4444 -2.6850 -0.5963 C.3 1 <0> 0.1137 8 H2 -3.2882 -2.2944 -0.0276 H 1 <0> 0.0737 9 C5 -2.4449 -4.2153 -0.5280 C.3 1 <0> 0.0478 10 H3 -1.6305 -4.6073 -1.1373 H 1 <0> 0.0840 11 C6 -2.2527 -4.6534 0.9262 C.3 1 <0> 0.0704 12 H4 -3.0884 -4.2953 1.5273 H 1 <0> 0.0802 13 O2 -1.0333 -4.1047 1.4304 O.3 1 <0> -0.3863 14 C7 -0.9927 -2.6762 1.4349 C.3 1 <0> 0.2619 15 H5 -1.8113 -2.2921 2.0436 H 1 <0> 0.0565 16 O3 0.2531 -2.2353 1.9785 O.3 1 <0> -0.5163 17 C8 -2.1921 -6.1807 0.9952 C.3 1 <0> 0.0810 18 O4 -2.1298 -6.5937 2.3618 O.3 1 <0> -0.5617 19 O5 -3.6909 -4.7148 -1.0178 O.3 1 <0> -0.5551 20 O6 -2.5507 -2.2655 -1.9582 O.3 1 <0> -0.5471 21 H6 1.0042 1.8801 0.0026 H 1 <0> 0.0933 22 H7 -0.5455 1.8639 -0.8728 H 1 <0> 0.0877 23 H8 -0.5286 1.8543 0.9071 H 1 <0> 0.0870 24 H9 -2.0023 -0.2203 0.0200 H 1 <0> 0.4018 25 H10 0.4113 -2.5271 2.8868 H 1 <0> 0.3865 26 H11 -3.0832 -6.6010 0.5288 H 1 <0> 0.0647 27 H12 -1.3055 -6.5333 0.4682 H 1 <0> 0.0613 28 H13 -2.0892 -7.5524 2.4815 H 1 <0> 0.3858 29 H14 -3.7611 -5.6791 -1.0035 H 1 <0> 0.3876 30 H15 -3.3574 -2.5643 -2.4000 H 1 <0> 0.3918 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 24 1 9 5 6 1 10 5 14 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 20 1 15 9 10 1 16 9 11 1 17 9 19 1 18 11 12 1 19 11 13 1 20 11 17 1 21 13 14 1 22 14 15 1 23 14 16 1 24 16 25 1 25 17 18 1 26 17 26 1 27 17 27 1 28 18 28 1 29 19 29 1 30 20 30 1 @MOLECULE ZINC01539579 53 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1142 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0728 3 C3 0.0059 -0.6899 -1.1923 C.ar 1 <0> -0.1203 4 C4 0.0272 -2.0796 -1.2131 C.ar 1 <0> -0.0621 5 C5 0.0478 -2.7839 -0.0284 C.ar 1 <0> -0.0668 6 C6 0.0400 -2.1020 1.1788 C.ar 1 <0> -0.0985 7 C7 0.0231 -0.7112 1.2029 C.ar 1 <0> -0.0418 8 C8 0.0217 0.0137 2.4968 C.2 1 <0> -0.0323 9 C9 1.1360 0.6210 2.9254 C.2 1 <0> -0.1735 10 C10 -1.2120 0.0660 3.3151 C.ar 1 <0> -0.0657 11 C11 -1.7321 -1.1055 3.8683 C.ar 1 <0> -0.1208 12 C12 -2.8741 -1.0587 4.6256 C.ar 1 <0> -0.0854 13 C13 -3.5179 0.1638 4.8442 C.ar 1 <0> -0.1283 14 C14 -2.9954 1.3369 4.2896 C.ar 1 <0> -0.0860 15 C15 -1.8502 1.2876 3.5371 C.ar 1 <0> -0.1227 16 C16 -4.7457 0.2157 5.6574 C.2 1 <0> 0.5179 17 O1 -5.2024 -0.8105 6.1417 O.co2 1 <0> -0.6875 18 O2 -5.3082 1.2850 5.8482 O.co2 1 <0> -0.6876 19 C17 0.0879 -4.2891 0.0190 C.3 1 <0> -0.0214 20 C18 -0.3365 -4.8809 -1.3234 C.3 1 <0> -0.1116 21 C19 0.4845 -4.2083 -2.4299 C.3 1 <0> -0.1102 22 C20 0.0227 -2.7583 -2.5584 C.3 1 <0> -0.0222 23 C21 -1.3949 -2.7293 -3.1333 C.3 1 <0> -0.1396 24 C22 0.9650 -2.0106 -3.5039 C.3 1 <0> -0.1406 25 C23 1.5115 -4.7458 0.3441 C.3 1 <0> -0.1382 26 C24 -0.8617 -4.7848 1.1115 C.3 1 <0> -0.1446 27 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0670 28 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0624 29 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0713 30 H4 -0.0082 -0.1420 -2.1229 H 1 <0> 0.1199 31 H5 0.0510 -2.6543 2.1068 H 1 <0> 0.1223 32 H6 1.1350 1.1488 3.8676 H 1 <0> 0.1054 33 H7 2.0354 0.5828 2.3288 H 1 <0> 0.0997 34 H8 -1.2348 -2.0492 3.6994 H 1 <0> 0.1108 35 H9 -3.2766 -1.9653 5.0528 H 1 <0> 0.1261 36 H10 -3.4913 2.2814 4.4575 H 1 <0> 0.1267 37 H11 -1.4443 2.1937 3.1122 H 1 <0> 0.1131 38 H12 -0.1479 -5.9544 -1.3274 H 1 <0> 0.0657 39 H13 -1.3975 -4.6935 -1.4882 H 1 <0> 0.0692 40 H14 1.5426 -4.2350 -2.1697 H 1 <0> 0.0677 41 H15 0.3248 -4.7295 -3.3738 H 1 <0> 0.0648 42 H16 -1.7207 -1.6951 -3.2449 H 1 <0> 0.0557 43 H17 -1.4023 -3.2196 -4.1068 H 1 <0> 0.0561 44 H18 -2.0717 -3.2526 -2.4579 H 1 <0> 0.0592 45 H19 1.9746 -2.0203 -3.0932 H 1 <0> 0.0553 46 H20 0.9644 -2.4988 -4.4784 H 1 <0> 0.0559 47 H21 0.6272 -0.9801 -3.6135 H 1 <0> 0.0581 48 H22 1.8108 -4.3417 1.3112 H 1 <0> 0.0559 49 H23 1.5446 -5.8348 0.3794 H 1 <0> 0.0567 50 H24 2.1933 -4.3864 -0.4266 H 1 <0> 0.0564 51 H25 -1.8760 -4.4531 0.8892 H 1 <0> 0.0587 52 H26 -0.8356 -5.8738 1.1490 H 1 <0> 0.0570 53 H27 -0.5501 -4.3805 2.0746 H 1 <0> 0.0598 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 30 1 9 4 22 1 10 4 5 ar 11 5 6 ar 12 5 19 1 13 6 7 ar 14 6 31 1 15 7 8 1 16 8 9 2 17 8 10 1 18 9 32 1 19 9 33 1 20 10 15 ar 21 10 11 ar 22 11 12 ar 23 11 34 1 24 12 13 ar 25 12 35 1 26 13 14 ar 27 13 16 1 28 14 15 ar 29 14 36 1 30 15 37 1 31 16 17 2 32 16 18 1 33 19 20 1 34 19 25 1 35 19 26 1 36 20 21 1 37 20 38 1 38 20 39 1 39 21 22 1 40 21 40 1 41 21 41 1 42 22 23 1 43 22 24 1 44 23 42 1 45 23 43 1 46 23 44 1 47 24 45 1 48 24 46 1 49 24 47 1 50 25 48 1 51 25 49 1 52 25 50 1 53 26 51 1 54 26 52 1 55 26 53 1 @MOLECULE ZINC04164422 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1468 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0434 3 H1 0.5199 -0.3749 -0.8826 H 1 <0> 0.0856 4 C3 -1.4394 -0.5698 0.0679 C.3 1 <0> 0.0406 5 H2 -2.0669 0.0390 0.7188 H 1 <0> 0.0950 6 C4 -1.2092 -1.9739 0.6780 C.3 1 <0> 0.0689 7 H3 -1.1796 -2.7304 -0.1062 H 1 <0> 0.0933 8 C5 0.1618 -1.8636 1.3729 C.3 1 <0> 0.3080 9 H4 0.0589 -2.0914 2.4339 H 1 <0> 0.1479 10 O1 0.6217 -0.5107 1.2036 O.3 1 <0> -0.3083 11 N1 1.1103 -2.7927 0.7538 N.am 1 <0> -0.5385 12 C6 0.8430 -4.1371 0.7550 C.2 1 <0> 0.1411 13 C7 1.7181 -4.9929 0.1840 C.2 1 <0> -0.0638 14 C8 2.8994 -4.4783 -0.4066 C.2 1 <0> 0.5403 15 O2 3.7034 -5.2300 -0.9280 O.2 1 <0> -0.4884 16 N2 3.1246 -3.1491 -0.3864 N.am 1 <0> -0.6502 17 H5 3.9308 -2.7899 -0.7887 H 1 <0> 0.4389 18 C9 2.2331 -2.3180 0.1846 C.2 1 <0> 0.6895 19 O3 2.4479 -1.1212 0.1901 O.2 1 <0> -0.4989 20 F1 1.4711 -6.3211 0.1763 F 1 <0> -0.0986 21 O4 -2.2315 -2.2801 1.6284 O.3 1 <0> -0.5471 22 O5 -2.0089 -0.6681 -1.2391 O.3 1 <0> -0.5521 23 H6 1.0039 1.9031 0.0027 H 1 <0> 0.0758 24 H7 -0.5459 1.8868 -0.8726 H 1 <0> 0.0740 25 H8 -0.5289 1.8773 0.9072 H 1 <0> 0.0688 26 H9 -0.0625 -4.5102 1.2105 H 1 <0> 0.1927 27 H10 -3.1224 -2.3049 1.2534 H 1 <0> 0.3984 28 H11 -2.0894 0.1794 -1.6977 H 1 <0> 0.3903 @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 18 am 18 11 12 1 19 12 13 2 20 12 26 1 21 13 14 1 22 13 20 1 23 14 15 2 24 14 16 am 25 16 17 1 26 16 18 am 27 18 19 2 28 21 27 1 29 22 28 1 @MOLECULE ZINC00157545 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1971 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0065 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1528 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.1383 5 H2 0.8116 -1.5829 -1.2198 H 1 <0> 0.1315 6 C4 -0.0771 -0.1029 -2.4745 C.ar 1 <0> -0.1435 7 C5 0.0932 1.1491 -3.0353 C.ar 1 <0> -0.1086 8 C6 -0.6364 1.5111 -4.1523 C.ar 1 <0> -0.1112 9 C7 -1.5358 0.6210 -4.7087 C.ar 1 <0> -0.0981 10 C8 -1.7054 -0.6313 -4.1484 C.ar 1 <0> -0.1114 11 C9 -0.9728 -0.9949 -3.0340 C.ar 1 <0> -0.1027 12 O1 2.0188 0.0904 -1.3262 O.3 1 <0> -0.5464 13 N1 0.7126 -0.4907 1.1921 N.4 1 <0> -0.6323 14 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0840 15 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.1136 16 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0916 17 H6 0.7959 1.8445 -2.6006 H 1 <0> 0.1226 18 H7 -0.5039 2.4895 -4.5901 H 1 <0> 0.1324 19 H8 -2.1063 0.9040 -5.5810 H 1 <0> 0.1326 20 H9 -2.4084 -1.3266 -4.5829 H 1 <0> 0.1327 21 H10 -1.1025 -1.9746 -2.5984 H 1 <0> 0.1273 22 H11 2.0123 1.0567 -1.3619 H 1 <0> 0.3873 23 H12 0.2403 -0.1653 2.0223 H 1 <0> 0.4373 24 H13 0.7262 -1.4996 1.1866 H 1 <0> 0.4370 25 H14 1.6592 -0.1415 1.1850 H 1 <0> 0.4369 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 6 1 10 4 12 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 17 1 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 21 1 22 12 22 1 23 13 23 1 24 13 24 1 25 13 25 1 @MOLECULE ZINC03823492 36 38 0 0 0 SMALL USER_CHARGES 2-(2-amino-6-methoxy-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol @ATOM 1 C1 -1.0417 5.6476 0.0387 C.3 1 <0> 0.0337 2 O1 -2.3240 5.0168 0.0411 O.3 1 <0> -0.2816 3 C2 -2.3430 3.6623 0.0333 C.ar 1 <0> 0.4719 4 C3 -3.5598 2.9628 0.0350 C.ar 1 <0> -0.1080 5 C4 -3.5211 1.5580 0.0272 C.ar 1 <0> 0.3514 6 N1 -2.3431 0.9430 0.0183 N.ar 1 <0> -0.5956 7 C5 -1.2200 1.6421 0.0168 C.ar 1 <0> 0.6244 8 N2 -1.2120 2.9693 0.0294 N.ar 1 <0> -0.6200 9 N3 -0.0111 0.9658 0.0074 N.pl3 1 <0> -0.8148 10 N4 -4.8288 1.1433 0.0304 N.pl3 1 <0> -0.4635 11 C6 -5.6121 2.2602 0.0398 C.2 1 <0> 0.2795 12 N5 -4.8663 3.3261 0.0425 N.2 1 <0> -0.4490 13 C7 -5.2981 -0.2445 0.0253 C.3 1 <0> 0.3224 14 H1 -4.6601 -0.8618 -0.6072 H 1 <0> 0.1261 15 C8 -5.3472 -0.8094 1.4678 C.3 1 <0> 0.0721 16 H2 -4.3792 -1.2171 1.7591 H 1 <0> 0.1007 17 C9 -6.4042 -1.9333 1.3401 C.3 1 <0> 0.0470 18 H3 -7.0543 -1.9469 2.2149 H 1 <0> 0.0907 19 C10 -7.2053 -1.5569 0.0786 C.3 1 <0> 0.0564 20 H4 -7.0913 -2.3330 -0.6781 H 1 <0> 0.0964 21 O2 -6.6726 -0.3148 -0.4110 O.3 1 <0> -0.3486 22 C11 -8.6843 -1.3888 0.4325 C.3 1 <0> 0.0781 23 O3 -9.4358 -1.1549 -0.7602 O.3 1 <0> -0.5635 24 O4 -5.7678 -3.2013 1.1686 O.3 1 <0> -0.5483 25 O5 -5.7756 0.1917 2.3932 O.3 1 <0> -0.5353 26 H5 -0.4931 5.3521 -0.8556 H 1 <0> 0.0643 27 H6 -1.1694 6.7301 0.0456 H 1 <0> 0.1030 28 H7 -0.4847 5.3418 0.9243 H 1 <0> 0.0643 29 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.4167 30 H9 0.8223 1.4622 0.0021 H 1 <0> 0.4172 31 H10 -6.6921 2.2596 0.0443 H 1 <0> 0.2219 32 H11 -9.0468 -2.2945 0.9187 H 1 <0> 0.0635 33 H12 -8.8022 -0.5416 1.1082 H 1 <0> 0.0619 34 H13 -10.3842 -1.0387 -0.6111 H 1 <0> 0.3857 35 H14 -6.3835 -3.9420 1.0832 H 1 <0> 0.3908 36 H15 -5.8223 -0.1139 3.3094 H 1 <0> 0.3883 @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 12 1 9 4 5 ar 10 5 6 ar 11 5 10 1 12 6 7 ar 13 7 8 ar 14 7 9 1 15 9 29 1 16 9 30 1 17 10 11 1 18 10 13 1 19 11 12 2 20 11 31 1 21 13 14 1 22 13 21 1 23 13 15 1 24 15 16 1 25 15 17 1 26 15 25 1 27 17 18 1 28 17 19 1 29 17 24 1 30 19 20 1 31 19 21 1 32 19 22 1 33 22 23 1 34 22 32 1 35 22 33 1 36 23 34 1 37 24 35 1 38 25 36 1 @MOLECULE ZINC00157548 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1803 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0027 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1534 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1380 5 H2 0.1838 -0.2350 2.1361 H 1 <0> 0.1513 6 C4 0.8700 -2.0108 1.1719 C.ar 1 <0> -0.1664 7 C5 1.9208 -2.5835 0.4800 C.ar 1 <0> -0.1462 8 C6 2.0381 -3.9594 0.4161 C.ar 1 <0> -0.1028 9 C7 1.1049 -4.7626 1.0445 C.ar 1 <0> -0.0980 10 C8 0.0546 -4.1899 1.7372 C.ar 1 <0> -0.1017 11 C9 -0.0603 -2.8140 1.8047 C.ar 1 <0> -0.0953 12 O1 2.0438 0.0763 1.2925 O.3 1 <0> -0.5270 13 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.6395 14 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0893 15 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0855 16 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.1101 17 H6 2.6499 -1.9560 -0.0110 H 1 <0> 0.1192 18 H7 2.8587 -4.4068 -0.1251 H 1 <0> 0.1354 19 H8 1.1962 -5.8375 0.9940 H 1 <0> 0.1359 20 H9 -0.6746 -4.8174 2.2279 H 1 <0> 0.1368 21 H10 -0.8788 -2.3665 2.3490 H 1 <0> 0.1342 22 H11 2.5975 -0.1276 0.5263 H 1 <0> 0.3683 23 H12 1.6363 -0.1286 -1.2138 H 1 <0> 0.4271 24 H13 0.7033 -1.4867 -1.2121 H 1 <0> 0.4347 25 H14 0.2017 -0.1436 -2.0240 H 1 <0> 0.4404 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 6 1 10 4 12 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 17 1 15 8 9 ar 16 8 18 1 17 9 10 ar 18 9 19 1 19 10 11 ar 20 10 20 1 21 11 21 1 22 12 22 1 23 13 23 1 24 13 24 1 25 13 25 1 @MOLECULE ZINC13540519 56 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2026 1.6936 -0.2445 C.3 1 <0> -0.1348 2 C2 -0.1609 0.1659 -0.1712 C.3 1 <0> -0.0256 3 C3 -1.5916 -0.3428 -0.1693 C.3 1 <0> -0.1041 4 C4 -2.2321 -0.2146 1.2125 C.3 1 <0> -0.1668 5 C5 -1.3741 -1.0001 2.1849 C.2 1 <0> 0.3887 6 O1 -1.8568 -1.7988 2.9603 O.2 1 <0> -0.4599 7 C6 0.0698 -0.7450 2.1397 C.2 1 <0> -0.2479 8 C7 0.6245 -0.2180 1.0449 C.2 1 <0> -0.0155 9 C8 2.1196 0.0425 1.0601 C.3 1 <0> -0.0965 10 C9 2.7268 -0.5012 -0.2353 C.3 1 <0> -0.1149 11 C10 2.0028 0.1242 -1.4309 C.3 1 <0> -0.0767 12 H1 2.0427 1.2113 -1.3628 H 1 <0> 0.0979 13 C11 0.5412 -0.3480 -1.4340 C.3 1 <0> -0.0584 14 H2 0.5315 -1.4379 -1.4270 H 1 <0> 0.0776 15 C12 -0.2228 0.1370 -2.6627 C.3 1 <0> 0.1102 16 H3 -1.2152 -0.3138 -2.6648 H 1 <0> 0.0564 17 C13 0.4997 -0.2362 -3.9668 C.3 1 <0> -0.1262 18 C14 1.8888 0.3685 -3.8975 C.3 1 <0> -0.0392 19 C15 2.6509 -0.3381 -2.7228 C.3 1 <0> -0.0798 20 H4 2.5619 -1.4196 -2.8257 H 1 <0> 0.0759 21 C16 4.0980 0.1176 -2.9422 C.3 1 <0> -0.1094 22 C17 4.2602 0.0315 -4.4845 C.3 1 <0> -0.1551 23 C18 2.7984 0.1229 -5.0967 C.3 1 <0> 0.1165 24 C19 2.7110 1.2944 -6.0770 C.3 1 <0> 0.0258 25 H5 1.6678 1.4726 -6.3381 H 1 <0> 0.1354 26 C20 3.4917 0.9658 -7.3234 C.2 1 <0> 0.3018 27 O2 4.4196 1.6633 -7.6561 O.2 1 <0> -0.4360 28 O3 3.2566 2.4665 -5.4683 O.3 1 <0> -0.5252 29 O4 2.4395 -1.0971 -5.7485 O.3 1 <0> -0.5414 30 C21 1.7874 1.8702 -3.6225 C.3 1 <0> -0.1598 31 O5 -0.3572 1.5581 -2.5967 O.3 1 <0> -0.5429 32 H6 0.7413 2.0641 -0.6444 H 1 <0> 0.0670 33 H7 -1.0198 2.0039 -0.8957 H 1 <0> 0.0904 34 H8 -0.3590 2.1011 0.7542 H 1 <0> 0.0388 35 H9 -2.1752 0.2336 -0.8870 H 1 <0> 0.0843 36 H10 -1.5969 -1.3910 -0.4683 H 1 <0> 0.0637 37 H11 -2.2644 0.8335 1.5100 H 1 <0> 0.1004 38 H12 -3.2412 -0.6263 1.1927 H 1 <0> 0.0908 39 H13 0.6888 -0.9970 2.9881 H 1 <0> 0.1322 40 H14 2.3031 1.1148 1.1278 H 1 <0> 0.0854 41 H15 2.5699 -0.4623 1.9148 H 1 <0> 0.0765 42 H16 3.7857 -0.2460 -0.2765 H 1 <0> 0.0717 43 H17 2.6108 -1.5846 -0.2653 H 1 <0> 0.0642 44 H18 0.5706 -1.3204 -4.0549 H 1 <0> 0.0776 45 H19 -0.0409 0.1721 -4.8207 H 1 <0> 0.0661 46 H20 4.2363 1.1420 -2.5965 H 1 <0> 0.0740 47 H21 4.7944 -0.5563 -2.4431 H 1 <0> 0.0696 48 H22 4.8821 0.8523 -4.8417 H 1 <0> 0.0676 49 H23 4.7058 -0.9240 -4.7611 H 1 <0> 0.0763 50 H24 3.2214 0.1064 -7.9190 H 1 <0> 0.1004 51 H25 4.1842 2.3797 -5.2094 H 1 <0> 0.3758 52 H26 2.9843 -1.3060 -6.5197 H 1 <0> 0.3726 53 H27 1.3817 2.0300 -2.6235 H 1 <0> 0.1024 54 H28 2.7783 2.3194 -3.6884 H 1 <0> 0.0683 55 H29 1.1298 2.3310 -4.3596 H 1 <0> 0.0482 56 H30 -0.8334 1.9433 -3.3450 H 1 <0> 0.3659 @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 29 1 49 24 25 1 50 24 26 1 51 24 28 1 52 26 27 2 53 26 50 1 54 28 51 1 55 29 52 1 56 30 53 1 57 30 54 1 58 30 55 1 59 31 56 1 @MOLECULE ZINC00001512 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1336 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0510 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1336 4 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1417 5 C5 0.7074 -0.4901 -1.2379 C.2 1 <0> -0.0219 6 N1 1.9429 -0.2822 -1.6455 N.2 1 <0> -0.2302 7 N2 2.3861 -0.7668 -2.7222 N.2 1 <0> -0.4362 8 C6 1.6319 -1.5185 -3.5132 C.2 1 <0> 0.4223 9 S1 0.1078 -1.5212 -2.5732 S.3 1 <0> -0.1347 10 N3 1.9377 -2.1309 -4.7195 N.2 1 <0> -1.0183 11 S2 3.4514 -1.9675 -5.3708 S.o2 1 <0> 2.6387 12 O1 3.6000 -0.5966 -5.7141 O.2 1 <0> -1.0028 13 O2 4.3463 -2.6338 -4.4908 O.2 1 <0> -1.0028 14 C7 3.4677 -2.8701 -6.8840 C.ar 1 <0> -0.6259 15 C8 3.8274 -4.2048 -6.8888 C.ar 1 <0> -0.0223 16 C9 3.8402 -4.9129 -8.0759 C.ar 1 <0> -0.1466 17 C10 3.4929 -4.2865 -9.2582 C.ar 1 <0> -0.0799 18 C11 3.1324 -2.9520 -9.2533 C.ar 1 <0> -0.1466 19 C12 3.1154 -2.2449 -8.0655 C.ar 1 <0> -0.0223 20 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0631 21 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0548 22 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0577 23 H4 0.2319 -0.1594 2.1383 H 1 <0> 0.0577 24 H5 0.7568 -1.6008 1.2356 H 1 <0> 0.0548 25 H6 1.7647 -0.1336 1.2338 H 1 <0> 0.0632 26 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0596 27 H8 -1.4185 -1.6235 0.0069 H 1 <0> 0.0595 28 H9 -1.9435 -0.1821 0.9097 H 1 <0> 0.0620 29 H10 4.0987 -4.6943 -5.9651 H 1 <0> 0.1375 30 H11 4.1218 -5.9556 -8.0797 H 1 <0> 0.1276 31 H12 3.5036 -4.8395 -10.1858 H 1 <0> 0.1247 32 H13 2.8614 -2.4624 -10.1770 H 1 <0> 0.1276 33 H14 2.8302 -1.2033 -8.0611 H 1 <0> 0.1376 @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 5 1 8 3 23 1 9 3 24 1 10 3 25 1 11 4 26 1 12 4 27 1 13 4 28 1 14 5 9 1 15 5 6 2 16 6 7 1 17 7 8 2 18 8 9 1 19 8 10 1 20 10 11 1 21 11 12 2 22 11 13 2 23 11 14 1 24 14 19 ar 25 14 15 ar 26 15 16 ar 27 15 29 1 28 16 17 ar 29 16 30 1 30 17 18 ar 31 17 31 1 32 18 19 ar 33 18 32 1 34 19 33 1 @MOLECULE ZINC14880001 67 71 0 0 0 SMALL USER_CHARGES (1S,3aS,3bS,5aR,9aR,9bR,11aS)-N-[2,5-bis(trifluoromethyl)phenyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide @ATOM 1 C1 2.1898 6.9593 -1.7001 C.3 1 <0> -0.1515 2 C2 1.3766 6.5275 -0.4800 C.3 1 <0> -0.0345 3 C3 1.7697 5.1342 -0.0367 C.3 1 <0> -0.1028 4 C4 0.6925 4.1417 -0.5105 C.3 1 <0> -0.1175 5 C5 0.2956 4.4799 -1.9457 C.3 1 <0> -0.0669 6 H1 1.2367 4.6952 -2.4663 H 1 <0> 0.0740 7 C6 -0.5083 5.7648 -1.9849 C.3 1 <0> -0.0602 8 H2 -0.2471 6.3267 -2.8802 H 1 <0> 0.0752 9 C7 -0.1412 6.5807 -0.7498 C.3 1 <0> -0.0802 10 H3 -0.6932 6.1960 0.1210 H 1 <0> 0.0825 11 C8 -0.3959 8.0902 -0.8858 C.3 1 <0> -0.1153 12 C9 0.5373 8.7153 0.1844 C.3 1 <0> -0.1288 13 C10 1.5312 7.6065 0.6074 C.3 1 <0> -0.1069 14 H4 1.2618 7.2015 1.5775 H 1 <0> 0.1148 15 C11 2.9388 8.1366 0.6134 C.2 1 <0> 0.5291 16 O1 3.8580 7.4201 0.2776 O.2 1 <0> -0.4965 17 N1 3.1786 9.4077 0.9918 N.am 1 <0> -0.6739 18 C12 4.4743 9.9295 0.9095 C.ar 1 <0> 0.2071 19 C13 5.4085 9.3430 0.0654 C.ar 1 <0> -0.0941 20 C14 6.6847 9.8639 -0.0179 C.ar 1 <0> -0.1278 21 C15 7.0366 10.9611 0.7470 C.ar 1 <0> -0.0971 22 C16 6.1106 11.5440 1.5922 C.ar 1 <0> -0.0464 23 C17 4.8307 11.0312 1.6758 C.ar 1 <0> -0.1971 24 C18 3.8222 11.6666 2.5980 C.3 1 <0> 0.5090 25 F1 4.4115 12.7506 3.2575 F 1 <0> -0.1668 26 F2 2.7259 12.1139 1.8530 F 1 <0> -0.1751 27 F3 3.3933 10.7250 3.5396 F 1 <0> -0.1707 28 C19 7.6972 9.2317 -0.9378 C.3 1 <0> 0.5096 29 F4 8.9088 9.9249 -0.8446 F 1 <0> -0.1723 30 F5 7.8939 7.8969 -0.5678 F 1 <0> -0.1684 31 F6 7.2288 9.2864 -2.2549 F 1 <0> -0.1714 32 C20 -2.0165 5.5669 -1.9654 C.3 1 <0> -0.1096 33 C21 -2.5013 4.4320 -2.8528 C.3 1 <0> -0.1234 34 C22 -1.7746 3.1491 -2.4682 C.3 1 <0> 0.1550 35 H5 -1.9462 2.9554 -1.4018 H 1 <0> 0.0729 36 C23 -0.2797 3.3114 -2.6951 C.3 1 <0> -0.0390 37 C24 0.4138 2.0149 -2.3562 C.2 1 <0> -0.0801 38 C25 -0.1985 0.8635 -2.6450 C.2 1 <0> -0.1994 39 C26 -1.5135 0.8896 -3.3115 C.2 1 <0> 0.5509 40 O2 -1.9084 -0.0788 -3.9302 O.2 1 <0> -0.5380 41 N2 -2.2755 2.0038 -3.2278 N.am 1 <0> -0.7256 42 C27 -0.0365 3.5616 -4.1888 C.3 1 <0> -0.1462 43 H6 2.1135 8.0395 -1.8238 H 1 <0> 0.0484 44 H7 3.2344 6.6829 -1.5567 H 1 <0> 0.0769 45 H8 1.8015 6.4633 -2.5896 H 1 <0> 0.0619 46 H9 2.7330 4.8622 -0.4713 H 1 <0> 0.0729 47 H10 1.8426 5.0977 1.0525 H 1 <0> 0.0645 48 H11 -0.1826 4.2189 0.1377 H 1 <0> 0.0642 49 H12 1.0880 3.1297 -0.4567 H 1 <0> 0.0693 50 H13 -0.1434 8.4474 -1.8813 H 1 <0> 0.0723 51 H14 -1.4394 8.3212 -0.6569 H 1 <0> 0.0706 52 H15 1.0806 9.5592 -0.2423 H 1 <0> 0.0687 53 H16 -0.0458 9.0422 1.0441 H 1 <0> 0.0779 54 H17 2.4531 9.9608 1.3212 H 1 <0> 0.4159 55 H18 5.1358 8.4830 -0.5284 H 1 <0> 0.1766 56 H19 8.0367 11.3637 0.6837 H 1 <0> 0.1539 57 H20 6.3883 12.4009 2.1880 H 1 <0> 0.1566 58 H21 -2.3229 5.3645 -0.9353 H 1 <0> 0.0643 59 H22 -2.4916 6.4966 -2.2854 H 1 <0> 0.0697 60 H23 -2.3539 4.6768 -3.8994 H 1 <0> 0.0768 61 H24 -3.5783 4.2893 -2.6855 H 1 <0> 0.0710 62 H25 1.3851 2.0162 -1.8855 H 1 <0> 0.1357 63 H26 0.2669 -0.0795 -2.3938 H 1 <0> 0.1453 64 H27 -3.1398 2.0425 -3.6630 H 1 <0> 0.4041 65 H28 -0.5591 4.4677 -4.4952 H 1 <0> 0.0668 66 H29 1.0321 3.6802 -4.3680 H 1 <0> 0.0622 67 H30 -0.4096 2.7146 -4.7646 H 1 <0> 0.0569 @BOND 1 1 2 1 2 1 43 1 3 1 44 1 4 1 45 1 5 2 9 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 46 1 10 3 47 1 11 4 5 1 12 4 48 1 13 4 49 1 14 5 6 1 15 5 36 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 32 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 50 1 24 11 51 1 25 12 13 1 26 12 52 1 27 12 53 1 28 13 14 1 29 13 15 1 30 15 16 2 31 15 17 am 32 17 18 1 33 17 54 1 34 18 23 ar 35 18 19 ar 36 19 20 ar 37 19 55 1 38 20 21 ar 39 20 28 1 40 21 22 ar 41 21 56 1 42 22 23 ar 43 22 57 1 44 23 24 1 45 24 25 1 46 24 26 1 47 24 27 1 48 28 29 1 49 28 30 1 50 28 31 1 51 32 33 1 52 32 58 1 53 32 59 1 54 33 34 1 55 33 60 1 56 33 61 1 57 34 35 1 58 34 41 1 59 34 36 1 60 36 37 1 61 36 42 1 62 37 38 2 63 37 62 1 64 38 39 1 65 38 63 1 66 39 40 2 67 39 41 am 68 41 64 1 69 42 65 1 70 42 66 1 71 42 67 1 @MOLECULE ZINC14880002 81 88 0 0 0 SMALL USER_CHARGES N-(benzyl-hydroxy-methyl-dioxo-BLAHyl)-methyl-BLAHcarboxamide @ATOM 1 C1 -0.2476 -5.6651 3.7498 C.3 1 <0> -0.1457 2 C2 0.7440 -4.7458 4.4657 C.3 1 <0> 0.2961 3 C3 2.1158 -5.3842 4.5087 C.2 1 <0> 0.5008 4 O1 2.6680 -5.9613 3.5960 O.2 1 <0> -0.4491 5 N1 2.6104 -5.1918 5.7553 N.am 1 <0> -0.6349 6 C4 3.9277 -5.6274 6.2094 C.3 1 <0> 0.1661 7 H1 4.2173 -6.5241 5.6617 H 1 <0> 0.1330 8 C5 3.8548 -5.9389 7.6804 C.2 1 <0> 0.5319 9 O2 4.7810 -6.5108 8.2151 O.2 1 <0> -0.5114 10 N2 2.7844 -5.5947 8.4091 N.am 1 <0> -0.6050 11 C6 2.6911 -5.6392 9.8804 C.3 1 <0> 0.1034 12 C7 1.6474 -4.5844 10.2966 C.3 1 <0> -0.1358 13 C8 1.1424 -3.9731 8.9676 C.3 1 <0> -0.1192 14 C9 1.4990 -5.0654 7.9342 C.3 1 <0> 0.1547 15 H2 0.7474 -5.8548 7.9393 H 1 <0> 0.1141 16 C10 1.6123 -4.4694 6.5451 C.3 1 <0> 0.4665 17 O3 0.3630 -4.5762 5.8449 O.3 1 <0> -0.3176 18 O4 1.9872 -3.0941 6.6451 O.3 1 <0> -0.5330 19 C11 4.9630 -4.5263 5.9714 C.3 1 <0> -0.0888 20 C12 5.1322 -4.3076 4.4900 C.ar 1 <0> -0.0756 21 C13 6.0018 -5.1040 3.7686 C.ar 1 <0> -0.0984 22 C14 6.1537 -4.9061 2.4089 C.ar 1 <0> -0.1036 23 C15 5.4428 -3.9060 1.7723 C.ar 1 <0> -0.1132 24 C16 4.5771 -3.1062 2.4947 C.ar 1 <0> -0.1245 25 C17 4.4220 -3.3069 3.8536 C.ar 1 <0> -0.1237 26 N3 0.8088 -3.4462 3.7925 N.am 1 <0> -0.7344 27 C18 -0.2345 -2.5962 3.8666 C.2 1 <0> 0.5264 28 O5 -1.1884 -2.8664 4.5651 O.2 1 <0> -0.4690 29 C19 -0.2157 -1.3099 3.0815 C.3 1 <0> -0.1314 30 H3 0.5925 -0.6743 3.4434 H 1 <0> 0.1243 31 C20 -1.5531 -0.5847 3.2536 C.3 1 <0> -0.1094 32 C21 -1.5503 0.6882 2.4050 C.3 1 <0> -0.0481 33 H4 -2.5338 1.1522 2.4801 H 1 <0> 0.1321 34 C22 -0.5209 1.6475 2.9177 C.ar 1 <0> -0.0712 35 C23 -0.0654 1.7985 4.1887 C.ar 1 <0> -0.1176 36 C24 0.8914 2.7688 4.4843 C.ar 1 <0> -0.0919 37 C25 1.4485 3.6268 3.5457 C.ar 1 <0> -0.1059 38 C26 1.0070 3.4927 2.2305 C.ar 1 <0> 0.1206 39 C27 0.0472 2.5071 1.9735 C.ar 1 <0> -0.1525 40 C28 -0.2668 2.5333 0.5448 C.2 1 <0> -0.2239 41 C29 0.4843 3.4970 0.0347 C.2 1 <0> 0.0960 42 N4 1.2550 4.0827 1.0280 N.pl3 1 <0> -0.5882 43 H5 1.8802 4.8108 0.8868 H 1 <0> 0.4254 44 C30 -1.2750 1.5486 0.0077 C.3 1 <0> -0.0545 45 C31 -1.2823 0.3295 0.9426 C.3 1 <0> 0.0492 46 H6 -2.0613 -0.3555 0.6082 H 1 <0> 0.1426 47 C32 0.0020 -1.6192 1.5984 C.3 1 <0> 0.0013 48 C33 0.3555 -0.6093 -0.5730 C.3 1 <0> -0.0506 49 H7 0.0806 -5.8238 2.7226 H 1 <0> 0.0899 50 H8 -0.2946 -6.6227 4.2683 H 1 <0> 0.0868 51 H9 -1.2351 -5.2037 3.7486 H 1 <0> 0.0909 52 H10 2.3688 -6.6291 10.2032 H 1 <0> 0.0788 53 H11 3.6586 -5.4006 10.3221 H 1 <0> 0.0865 54 H12 0.8245 -5.0569 10.8329 H 1 <0> 0.0857 55 H13 2.1111 -3.8168 10.9162 H 1 <0> 0.0858 56 H14 1.6677 -3.0443 8.7451 H 1 <0> 0.0972 57 H15 0.0651 -3.8103 9.0018 H 1 <0> 0.0929 58 H16 2.0900 -2.6515 5.7915 H 1 <0> 0.3702 59 H17 4.6242 -3.6018 6.4389 H 1 <0> 0.0882 60 H18 5.9171 -4.8247 6.4059 H 1 <0> 0.1065 61 H19 6.5600 -5.8829 4.2667 H 1 <0> 0.1265 62 H20 6.8298 -5.5312 1.8445 H 1 <0> 0.1265 63 H21 5.5634 -3.7497 0.7105 H 1 <0> 0.1219 64 H22 4.0217 -2.3249 1.9973 H 1 <0> 0.1118 65 H23 3.7456 -2.6820 4.4179 H 1 <0> 0.1053 66 H24 1.6025 -3.1976 3.2934 H 1 <0> 0.4053 67 H25 -1.6927 -0.3226 4.3024 H 1 <0> 0.1090 68 H26 -2.3647 -1.2362 2.9297 H 1 <0> 0.0981 69 H27 -0.4516 1.1680 4.9759 H 1 <0> 0.1292 70 H28 1.2228 2.8562 5.5085 H 1 <0> 0.1296 71 H29 2.1891 4.3630 3.8215 H 1 <0> 0.1372 72 H30 0.4949 3.7861 -1.0059 H 1 <0> 0.1758 73 H31 -0.9908 1.2407 -0.9985 H 1 <0> 0.1011 74 H32 -2.2646 2.0052 -0.0115 H 1 <0> 0.1177 75 H33 -0.8020 -2.2616 1.2394 H 1 <0> 0.1421 76 H34 0.9579 -2.1271 1.4696 H 1 <0> 0.1296 77 H35 0.4263 0.3424 -1.0996 H 1 <0> 0.1284 78 H36 1.3140 -1.1257 -0.6253 H 1 <0> 0.1220 79 H37 -0.4148 -1.2251 -1.0373 H 1 <0> 0.1276 80 N5 0.0283 -0.3479 0.8437 N.4 1 <0> -0.3901 81 H38 0.7496 0.2627 1.2452 H 1 <0> 0.4293 @BOND 1 1 2 1 2 1 49 1 3 1 50 1 4 1 51 1 5 2 17 1 6 2 3 1 7 2 26 1 8 3 4 2 9 3 5 am 10 5 16 1 11 5 6 1 12 6 7 1 13 6 8 1 14 6 19 1 15 8 9 2 16 8 10 am 17 10 14 1 18 10 11 1 19 11 12 1 20 11 52 1 21 11 53 1 22 12 13 1 23 12 54 1 24 12 55 1 25 13 14 1 26 13 56 1 27 13 57 1 28 14 15 1 29 14 16 1 30 16 17 1 31 16 18 1 32 18 58 1 33 19 20 1 34 19 59 1 35 19 60 1 36 20 25 ar 37 20 21 ar 38 21 22 ar 39 21 61 1 40 22 23 ar 41 22 62 1 42 23 24 ar 43 23 63 1 44 24 25 ar 45 24 64 1 46 25 65 1 47 26 27 am 48 26 66 1 49 27 28 2 50 27 29 1 51 29 30 1 52 29 47 1 53 29 31 1 54 31 32 1 55 31 67 1 56 31 68 1 57 32 33 1 58 32 45 1 59 32 34 1 60 34 39 ar 61 34 35 ar 62 35 36 ar 63 35 69 1 64 36 37 ar 65 36 70 1 66 37 38 ar 67 37 71 1 68 38 42 1 69 38 39 ar 70 39 40 1 71 40 41 2 72 40 44 1 73 41 42 1 74 41 72 1 75 42 43 1 76 44 45 1 77 44 73 1 78 44 74 1 79 45 46 1 80 45 80 1 81 47 75 1 82 47 76 1 83 47 80 1 84 48 77 1 85 48 78 1 86 48 79 1 87 48 80 1 88 80 81 1 @MOLECULE ZINC12504524 69 71 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.0170 2.2539 -1.1604 C.3 1 <0> -0.1522 2 C2 2.7512 0.7926 -0.7931 C.3 1 <0> 0.0612 3 O1 2.7887 -0.0099 -1.9749 O.3 1 <0> -0.3571 4 C3 2.5732 -1.3263 -1.8246 C.2 1 <0> 0.4581 5 O2 2.3599 -1.7820 -0.7261 O.2 1 <0> -0.4834 6 C4 2.5974 -2.2357 -3.0260 C.3 1 <0> 0.0687 7 N1 2.3357 -3.6170 -2.6000 N.3 1 <0> -0.6540 8 C5 2.2303 -4.5142 -3.7583 C.3 1 <0> 0.0881 9 H1 2.9635 -4.2237 -4.5108 H 1 <0> 0.0631 10 C6 0.8238 -4.4170 -4.3524 C.3 1 <0> -0.0689 11 C7 -0.2044 -4.8375 -3.3003 C.3 1 <0> -0.1078 12 C8 -1.6110 -4.7403 -3.8944 C.3 1 <0> -0.1203 13 C9 -1.7167 -5.6649 -5.1088 C.3 1 <0> -0.1211 14 C10 -0.6885 -5.2445 -6.1610 C.3 1 <0> -0.1154 15 C11 0.7181 -5.3417 -5.5668 C.3 1 <0> -0.1221 16 C12 2.4941 -5.9321 -3.3211 C.2 1 <0> 0.5430 17 O3 2.2416 -6.2732 -2.1850 O.2 1 <0> -0.4786 18 N2 3.0106 -6.8210 -4.1926 N.am 1 <0> -0.6322 19 C13 3.5135 -6.7799 -5.5740 C.3 1 <0> 0.0981 20 C14 4.4078 -7.9782 -5.2266 C.3 1 <0> -0.1407 21 C15 3.3253 -8.2575 -4.1785 C.3 1 <0> 0.1137 22 H2 2.5135 -8.8834 -4.5490 H 1 <0> 0.1154 23 C16 3.8779 -8.7379 -2.8614 C.2 1 <0> 0.5017 24 O4 4.0225 -7.9581 -1.9438 O.2 1 <0> -0.4956 25 N3 4.2116 -10.0341 -2.7030 N.am 1 <0> -0.7275 26 C17 4.7488 -10.5011 -1.4226 C.3 1 <0> 0.1618 27 C18 5.0383 -11.9775 -1.5078 C.ar 1 <0> -0.0911 28 C19 4.0562 -12.8925 -1.1729 C.ar 1 <0> -0.1043 29 C20 4.3152 -14.2457 -1.2489 C.ar 1 <0> -0.0678 30 C21 5.5702 -14.6904 -1.6644 C.ar 1 <0> -0.0902 31 C22 6.5561 -13.7630 -2.0006 C.ar 1 <0> -0.0965 32 C23 6.2832 -12.4124 -1.9260 C.ar 1 <0> -0.1053 33 C24 5.8547 -16.1409 -1.7476 C.2 1 <0> 0.4143 34 N4 4.8943 -16.9780 -2.0091 N.2 1 <0> -0.4210 35 O5 3.6026 -16.4955 -2.3310 O.3 1 <0> -0.4043 36 N5 7.1433 -16.6062 -1.5470 N.pl3 1 <0> -0.8313 37 H3 3.9988 2.3387 -1.6262 H 1 <0> 0.0664 38 H4 2.2531 2.5980 -1.8576 H 1 <0> 0.0670 39 H5 2.9884 2.8661 -0.2589 H 1 <0> 0.0803 40 H6 3.5151 0.4485 -0.0959 H 1 <0> 0.0674 41 H7 1.7694 0.7078 -0.3273 H 1 <0> 0.0686 42 H8 1.8303 -1.9225 -3.7343 H 1 <0> 0.1175 43 H9 3.5760 -2.1818 -3.5029 H 1 <0> 0.0749 44 H10 3.0445 -3.9376 -1.9575 H 1 <0> 0.3625 45 H11 0.6295 -3.3896 -4.6601 H 1 <0> 0.0808 46 H12 -0.0102 -5.8649 -2.9927 H 1 <0> 0.0612 47 H13 -0.1292 -4.1787 -2.4352 H 1 <0> 0.0797 48 H14 -2.3435 -5.0398 -3.1449 H 1 <0> 0.0608 49 H15 -1.8053 -3.7128 -4.2021 H 1 <0> 0.0596 50 H16 -1.5224 -6.6924 -4.8012 H 1 <0> 0.0587 51 H17 -2.7188 -5.5957 -5.5321 H 1 <0> 0.0601 52 H18 -0.7638 -5.9033 -7.0261 H 1 <0> 0.0619 53 H19 -0.8828 -4.2170 -6.4686 H 1 <0> 0.0625 54 H20 1.4506 -5.0422 -6.3164 H 1 <0> 0.0626 55 H21 0.9124 -6.3692 -5.2592 H 1 <0> 0.0658 56 H22 2.7523 -7.0083 -6.3201 H 1 <0> 0.0937 57 H23 4.0729 -5.8735 -5.8056 H 1 <0> 0.0835 58 H24 4.4748 -8.7290 -6.0140 H 1 <0> 0.1014 59 H25 5.3750 -7.7063 -4.8039 H 1 <0> 0.0997 60 H26 4.0960 -10.6578 -3.4369 H 1 <0> 0.4008 61 H27 5.6693 -9.9628 -1.1968 H 1 <0> 0.0775 62 H28 4.0186 -10.3189 -0.6341 H 1 <0> 0.0785 63 H29 3.0849 -12.5470 -0.8510 H 1 <0> 0.1300 64 H30 3.5478 -14.9591 -0.9869 H 1 <0> 0.1421 65 H31 7.5299 -14.1012 -2.3227 H 1 <0> 0.1280 66 H32 7.0443 -11.6934 -2.1907 H 1 <0> 0.1294 67 H33 2.9558 -17.1918 -2.5096 H 1 <0> 0.3974 68 H34 7.8596 -15.9819 -1.3520 H 1 <0> 0.4124 69 H35 7.3298 -17.5566 -1.6016 H 1 <0> 0.4088 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 40 1 7 2 41 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 42 1 13 6 43 1 14 7 8 1 15 7 44 1 16 8 9 1 17 8 10 1 18 8 16 1 19 10 15 1 20 10 11 1 21 10 45 1 22 11 12 1 23 11 46 1 24 11 47 1 25 12 13 1 26 12 48 1 27 12 49 1 28 13 14 1 29 13 50 1 30 13 51 1 31 14 15 1 32 14 52 1 33 14 53 1 34 15 54 1 35 15 55 1 36 16 17 2 37 16 18 am 38 18 21 1 39 18 19 1 40 19 20 1 41 19 56 1 42 19 57 1 43 20 21 1 44 20 58 1 45 20 59 1 46 21 22 1 47 21 23 1 48 23 24 2 49 23 25 am 50 25 26 1 51 25 60 1 52 26 27 1 53 26 61 1 54 26 62 1 55 27 32 ar 56 27 28 ar 57 28 29 ar 58 28 63 1 59 29 30 ar 60 29 64 1 61 30 31 ar 62 30 33 1 63 31 32 ar 64 31 65 1 65 32 66 1 66 33 34 2 67 33 36 1 68 34 35 1 69 35 67 1 70 36 68 1 71 36 69 1 @MOLECULE ZINC06507052 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4100 1.8883 1.1276 C.3 1 <0> 0.0813 2 N1 -0.3087 0.4424 0.9152 N.am 1 <0> -0.5101 3 C2 -1.4583 -0.3195 0.7828 C.2 1 <0> 0.3367 4 C3 -1.3359 -1.6887 0.5822 C.2 1 <0> -0.1669 5 C4 -0.0476 -2.2621 0.5193 C.2 1 <0> 0.6004 6 O1 0.0858 -3.4599 0.3438 O.2 1 <0> -0.5304 7 N2 1.0345 -1.4676 0.6554 N.am 1 <0> -0.5493 8 C5 0.9015 -0.1433 0.8435 C.2 1 <0> 0.7043 9 O2 1.8994 0.5424 0.9566 O.2 1 <0> -0.5199 10 C6 2.3745 -2.0562 0.5911 C.3 1 <0> 0.0820 11 N3 -2.6219 -2.1817 0.4873 N.pl3 1 <0> -0.4173 12 C7 -3.4567 -1.1337 0.6282 C.2 1 <0> 0.2890 13 N4 -2.7635 -0.0374 0.8023 N.2 1 <0> -0.4911 14 C8 -3.0059 -3.5792 0.2731 C.3 1 <0> 0.0806 15 C9 -3.0422 -4.3098 1.6169 C.3 1 <0> 0.0656 16 H1 -2.0815 -4.1951 2.1189 H 1 <0> 0.1313 17 C10 -3.3208 -5.7958 1.3821 C.3 1 <0> -0.0433 18 N5 -3.2684 -6.5123 2.6635 N.4 1 <0> -0.3777 19 C11 -3.6816 -7.9074 2.4617 C.3 1 <0> -0.0478 20 C12 -1.8964 -6.4788 3.1874 C.3 1 <0> -0.0111 21 C13 -1.8728 -7.0803 4.5941 C.3 1 <0> 0.0501 22 O3 -2.1596 -8.4782 4.5192 O.3 1 <0> -0.5754 23 O4 -4.0754 -3.7547 2.4332 O.3 1 <0> -0.5456 24 H2 0.5900 2.3155 1.2029 H 1 <0> 0.1065 25 H3 -0.9369 2.3427 0.2885 H 1 <0> 0.0833 26 H4 -0.9585 2.0827 2.0493 H 1 <0> 0.0829 27 H5 2.7241 -2.0517 -0.4413 H 1 <0> 0.0802 28 H6 3.0576 -1.4730 1.2086 H 1 <0> 0.0996 29 H7 2.3387 -3.0819 0.9581 H 1 <0> 0.0946 30 H8 -4.5349 -1.1897 0.6010 H 1 <0> 0.2315 31 H9 -3.9926 -3.6182 -0.1884 H 1 <0> 0.1195 32 H10 -2.2791 -4.0594 -0.3820 H 1 <0> 0.1238 33 H11 -4.3098 -5.9146 0.9396 H 1 <0> 0.1417 34 H12 -2.5691 -6.2041 0.7066 H 1 <0> 0.1466 35 H13 -3.7941 -8.3966 3.4292 H 1 <0> 0.1443 36 H14 -4.6326 -7.9314 1.9296 H 1 <0> 0.1160 37 H15 -2.9246 -8.4295 1.8765 H 1 <0> 0.1209 38 H16 -1.2436 -7.0575 2.5339 H 1 <0> 0.1404 39 H17 -1.5479 -5.4468 3.2277 H 1 <0> 0.1391 40 H18 -0.8867 -6.9348 5.0350 H 1 <0> 0.0972 41 H19 -2.6235 -6.5880 5.2123 H 1 <0> 0.0724 42 H20 -2.1614 -8.9258 5.3764 H 1 <0> 0.4062 43 H21 -4.9598 -3.8218 2.0479 H 1 <0> 0.3911 44 H22 -3.8909 -6.0691 3.3224 H 1 <0> 0.4268 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 8 am 6 2 3 1 7 3 13 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 27 1 17 10 28 1 18 10 29 1 19 11 12 1 20 11 14 1 21 12 13 2 22 12 30 1 23 14 15 1 24 14 31 1 25 14 32 1 26 15 16 1 27 15 17 1 28 15 23 1 29 17 18 1 30 17 33 1 31 17 34 1 32 18 19 1 33 18 20 1 34 18 44 1 35 19 35 1 36 19 36 1 37 19 37 1 38 20 21 1 39 20 38 1 40 20 39 1 41 21 22 1 42 21 40 1 43 21 41 1 44 22 42 1 45 23 43 1 @MOLECULE ZINC04166536 51 54 0 0 0 SMALL USER_CHARGES 1-(4-fluorophenyl)-4-[4-(2-hydroxybenzoimidazol-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-butan-1-one @ATOM 1 C1 0.0553 -4.4600 -0.7896 C.ar 1 <0> -0.1163 2 C2 0.0690 -4.5040 0.5968 C.ar 1 <0> -0.0858 3 C3 0.0605 -3.3374 1.3330 C.ar 1 <0> -0.1153 4 C4 0.0373 -2.1122 0.6843 C.ar 1 <0> 0.0572 5 C5 0.0233 -2.0617 -0.7194 C.ar 1 <0> 0.0595 6 C6 0.0326 -3.2522 -1.4502 C.ar 1 <0> -0.0551 7 N1 -0.0036 -0.7492 -1.0723 N.2 1 <0> -0.4636 8 C7 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4566 9 N2 0.0234 -0.7950 1.1166 N.pl3 1 <0> -0.4734 10 C8 0.0304 -0.3585 2.4412 C.2 1 <0> 0.1078 11 C9 -1.1141 -0.1732 3.0454 C.2 1 <0> -0.1591 12 C10 -1.2256 0.2968 4.4671 C.3 1 <0> 0.0387 13 C11 1.1458 0.7286 4.3723 C.3 1 <0> 0.0069 14 C12 1.3535 -0.1151 3.1119 C.3 1 <0> -0.1220 15 C13 0.0049 0.7079 6.5109 C.3 1 <0> -0.0036 16 C14 -1.2760 0.2515 7.2123 C.3 1 <0> -0.1485 17 C15 -1.3304 0.8542 8.6175 C.3 1 <0> -0.1546 18 C16 -2.5921 0.4048 9.3083 C.2 1 <0> 0.4032 19 O1 -3.3710 -0.3256 8.7334 O.2 1 <0> -0.4473 20 C17 -2.8787 0.8518 10.6792 C.ar 1 <0> -0.1977 21 C18 -1.9792 1.6900 11.3476 C.ar 1 <0> -0.0431 22 C19 -2.2566 2.1098 12.6299 C.ar 1 <0> -0.1669 23 C20 -3.4189 1.6942 13.2629 C.ar 1 <0> 0.1448 24 C21 -4.3119 0.8587 12.6081 C.ar 1 <0> -0.1648 25 C22 -4.0494 0.4362 11.3236 C.ar 1 <0> -0.0253 26 F1 -3.6825 2.1054 14.5225 F 1 <0> -0.1253 27 O2 -0.0163 1.3487 0.0095 O.3 1 <0> -0.4366 28 H1 0.0621 -5.3801 -1.3551 H 1 <0> 0.1404 29 H2 0.0868 -5.4578 1.1031 H 1 <0> 0.1383 30 H3 0.0715 -3.3783 2.4122 H 1 <0> 0.1197 31 H4 0.0223 -3.2253 -2.5298 H 1 <0> 0.1400 32 H5 -2.0230 -0.3714 2.4968 H 1 <0> 0.1577 33 H6 -1.9930 -0.2814 4.9817 H 1 <0> 0.1521 34 H7 -1.5038 1.3507 4.4721 H 1 <0> 0.1504 35 H8 2.0628 0.7385 4.9615 H 1 <0> 0.1447 36 H9 0.8767 1.7468 4.0912 H 1 <0> 0.1391 37 H10 1.8029 -1.0699 3.3847 H 1 <0> 0.1134 38 H11 2.0156 0.4139 2.4265 H 1 <0> 0.1259 39 H12 0.8708 0.3746 7.0829 H 1 <0> 0.1360 40 H13 0.0128 1.7955 6.4403 H 1 <0> 0.1363 41 H14 -2.1419 0.5848 6.6402 H 1 <0> 0.0980 42 H15 -1.2838 -0.8361 7.2829 H 1 <0> 0.0965 43 H16 -0.5360 0.5485 9.1423 H 1 <0> 0.1008 44 H17 -1.3226 1.9419 8.5469 H 1 <0> 0.1131 45 H18 -1.0719 2.0107 10.8575 H 1 <0> 0.1408 46 H19 -1.5655 2.7603 13.1452 H 1 <0> 0.1471 47 H20 -5.2152 0.5391 13.1064 H 1 <0> 0.1481 48 H21 -4.7456 -0.2140 10.8148 H 1 <0> 0.1461 49 H22 0.8617 1.7540 0.0033 H 1 <0> 0.4117 50 N3 0.0622 0.1056 5.1594 N.4 1 <0> -0.3987 51 H23 0.2487 -0.9001 5.2494 H 1 <0> 0.4324 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 4 ar 7 3 30 1 8 4 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 31 1 13 7 8 2 14 8 9 1 15 8 27 1 16 9 10 1 17 10 14 1 18 10 11 2 19 11 12 1 20 11 32 1 21 12 33 1 22 12 34 1 23 12 50 1 24 13 14 1 25 13 35 1 26 13 36 1 27 13 50 1 28 14 37 1 29 14 38 1 30 15 16 1 31 15 39 1 32 15 40 1 33 15 50 1 34 16 17 1 35 16 41 1 36 16 42 1 37 17 18 1 38 17 43 1 39 17 44 1 40 18 19 2 41 18 20 1 42 20 25 ar 43 20 21 ar 44 21 22 ar 45 21 45 1 46 22 23 ar 47 22 46 1 48 23 24 ar 49 23 26 1 50 24 25 ar 51 24 47 1 52 25 48 1 53 27 49 1 54 50 51 1 @MOLECULE ZINC05305555 41 43 0 0 0 SMALL USER_CHARGES 7-(2-amino-2-phenyl-acetyl)amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid @ATOM 1 C1 3.1413 -2.4629 8.3641 C.3 1 <0> -0.0792 2 C2 2.5119 -1.7665 7.1851 C.2 1 <0> -0.1483 3 C3 2.4302 -2.4789 6.0736 C.2 1 <0> 0.0695 4 N1 1.8120 -1.9432 4.9250 N.am 1 <0> -0.5505 5 C4 1.5715 -0.4947 4.6508 C.3 1 <0> 0.1355 6 H1 2.4068 0.0710 4.2382 H 1 <0> 0.1375 7 C5 0.5741 -1.0406 3.6425 C.3 1 <0> 0.1147 8 H2 -0.4632 -0.9408 3.9620 H 1 <0> 0.1576 9 C6 1.1382 -2.4255 3.8692 C.2 1 <0> 0.5390 10 O1 1.0288 -3.5062 3.3294 O.2 1 <0> -0.4334 11 N2 0.7943 -0.5418 2.2828 N.am 1 <0> -0.6822 12 C7 -0.2244 -0.5172 1.4007 C.2 1 <0> 0.5141 13 O2 -1.3235 -0.9081 1.7327 O.2 1 <0> -0.5117 14 C8 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0713 15 H3 0.9692 -0.3523 -0.3606 H 1 <0> 0.1711 16 C9 -0.0184 1.5028 0.0103 C.ar 1 <0> -0.1520 17 C10 -1.2248 2.1776 0.0197 C.ar 1 <0> -0.1099 18 C11 -1.2435 3.5598 0.0322 C.ar 1 <0> -0.1036 19 C12 -0.0559 4.2672 0.0247 C.ar 1 <0> -0.0843 20 C13 1.1505 3.5924 0.0100 C.ar 1 <0> -0.1046 21 C14 1.1693 2.2102 0.0028 C.ar 1 <0> -0.0826 22 S1 0.8488 0.1825 6.1834 S.3 1 <0> -0.2316 23 C15 2.0621 -0.3621 7.4254 C.3 1 <0> -0.0246 24 C16 2.9889 -3.8425 6.0355 C.2 1 <0> 0.4893 25 O3 2.9159 -4.5007 5.0168 O.co2 1 <0> -0.6072 26 H4 3.1565 -1.7874 9.2194 H 1 <0> 0.0236 27 H5 2.5614 -3.3515 8.6132 H 1 <0> 0.0824 28 H6 4.1612 -2.7534 8.1123 H 1 <0> 0.0917 29 H7 1.6734 -0.2292 2.0173 H 1 <0> 0.4146 30 H8 -2.1527 1.6249 0.0211 H 1 <0> 0.1252 31 H9 -2.1860 4.0870 0.0434 H 1 <0> 0.1377 32 H10 -0.0705 5.3471 0.0299 H 1 <0> 0.1374 33 H11 2.0784 4.1450 0.0037 H 1 <0> 0.1399 34 H12 2.1118 1.6830 -0.0091 H 1 <0> 0.1380 35 H13 -1.0270 -1.5091 -0.9541 H 1 <0> 0.4471 36 H14 -1.9677 -0.1938 -0.5656 H 1 <0> 0.4415 37 H15 2.9280 0.2990 7.3895 H 1 <0> 0.1005 38 H16 1.6093 -0.3001 8.4150 H 1 <0> 0.1244 39 N3 -1.0538 -0.4921 -0.9025 N.4 1 <0> -0.6272 40 H17 -0.9000 -0.1049 -1.8409 H 1 <0> 0.4480 41 O4 3.5808 -4.3591 7.1306 O.co2 1 <0> -0.7187 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 23 1 6 2 3 2 7 3 4 1 8 3 24 1 9 4 9 am 10 4 5 1 11 5 6 1 12 5 7 1 13 5 22 1 14 7 8 1 15 7 9 1 16 7 11 1 17 9 10 2 18 11 12 am 19 11 29 1 20 12 13 2 21 12 14 1 22 14 15 1 23 14 16 1 24 14 39 1 25 16 21 ar 26 16 17 ar 27 17 18 ar 28 17 30 1 29 18 19 ar 30 18 31 1 31 19 20 ar 32 19 32 1 33 20 21 ar 34 20 33 1 35 21 34 1 36 22 23 1 37 23 37 1 38 23 38 1 39 24 25 2 40 24 41 1 41 35 39 1 42 36 39 1 43 39 40 1 @MOLECULE ZINC03873156 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0259 1.5254 0.0359 C.3 1 <0> -0.1685 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0655 3 N1 0.6878 -0.4765 -1.2033 N.pl3 1 <0> -0.4875 4 C3 -0.0463 -0.7855 -2.2784 C.2 1 <0> 0.1490 5 C4 0.5240 -1.2373 -3.4533 C.2 1 <0> -0.2800 6 C5 1.9882 -1.3835 -3.5242 C.2 1 <0> 0.4122 7 O1 2.5386 -1.7776 -4.5376 O.2 1 <0> -0.4283 8 C6 2.7590 -1.0330 -2.3194 C.ar 1 <0> -0.1411 9 C7 2.0642 -0.5787 -1.1835 C.ar 1 <0> 0.1799 10 C8 2.7803 -0.2398 -0.0402 C.ar 1 <0> 0.0546 11 C9 4.1631 -0.3483 -0.0358 C.ar 1 <0> 0.1337 12 C10 4.8428 -0.7954 -1.1708 C.ar 1 <0> 0.0690 13 C11 4.1514 -1.1414 -2.2978 C.ar 1 <0> -0.0569 14 F1 6.1900 -0.8958 -1.1513 F 1 <0> -0.1284 15 N2 4.8803 -0.0079 1.1108 N.pl3 1 <0> -0.6666 16 C12 5.3585 1.3669 1.3235 C.3 1 <0> 0.1169 17 C13 4.9333 1.8177 2.7249 C.3 1 <0> -0.0227 18 N3 5.4149 0.8483 3.7170 N.4 1 <0> -0.5006 19 C14 4.7628 -0.4502 3.5049 C.3 1 <0> 0.0100 20 H1 3.6806 -0.3217 3.5295 H 1 <0> 0.1416 21 C15 5.1746 -1.0120 2.1448 C.3 1 <0> 0.1230 22 C16 5.1867 -1.4204 4.6093 C.3 1 <0> -0.1800 23 F2 2.1312 0.1940 1.0624 F 1 <0> -0.1239 24 C17 -0.3145 -1.5663 -4.6103 C.2 1 <0> 0.5340 25 O2 -1.5303 -1.4415 -4.5404 O.co2 1 <0> -0.6955 26 O3 0.2011 -1.9657 -5.6462 O.co2 1 <0> -0.6578 27 H2 1.0590 1.8726 0.0460 H 1 <0> 0.0563 28 H3 -0.4802 1.9163 -0.8468 H 1 <0> 0.0672 29 H4 -0.4843 1.8769 0.9327 H 1 <0> 0.0739 30 H5 0.5081 -0.3950 0.8847 H 1 <0> 0.1101 31 H6 -1.0311 -0.3512 -0.0081 H 1 <0> 0.0969 32 H7 -1.1197 -0.6786 -2.2262 H 1 <0> 0.1755 33 H8 4.6812 -1.4868 -3.1732 H 1 <0> 0.1620 34 H9 6.4453 1.3931 1.2443 H 1 <0> 0.0847 35 H10 4.9179 2.0276 0.5768 H 1 <0> 0.1179 36 H11 5.3611 2.7976 2.9368 H 1 <0> 0.1411 37 H12 3.8460 1.8775 2.7731 H 1 <0> 0.1340 38 H13 6.4138 0.7409 3.6232 H 1 <0> 0.4249 39 H14 4.6126 -1.9234 1.9409 H 1 <0> 0.1169 40 H15 6.2425 -1.2302 2.1500 H 1 <0> 0.0842 41 H16 4.8907 -1.0193 5.5786 H 1 <0> 0.0841 42 H17 4.7026 -2.3842 4.4518 H 1 <0> 0.1080 43 H18 6.2688 -1.5490 4.5843 H 1 <0> 0.0828 44 H19 5.2007 1.1833 4.6443 H 1 <0> 0.4277 @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 9 1 9 3 4 1 10 4 5 2 11 4 32 1 12 5 6 1 13 5 24 1 14 6 7 2 15 6 8 1 16 8 13 ar 17 8 9 ar 18 9 10 ar 19 10 11 ar 20 10 23 1 21 11 12 ar 22 11 15 1 23 12 13 ar 24 12 14 1 25 13 33 1 26 15 21 1 27 15 16 1 28 16 17 1 29 16 34 1 30 16 35 1 31 17 18 1 32 17 36 1 33 17 37 1 34 18 19 1 35 18 38 1 36 18 44 1 37 19 20 1 38 19 21 1 39 19 22 1 40 21 39 1 41 21 40 1 42 22 41 1 43 22 42 1 44 22 43 1 45 24 25 2 46 24 26 1 @MOLECULE ZINC03873157 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0259 1.5254 0.0359 C.3 1 <0> -0.1685 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0636 3 N1 0.6878 -0.4765 -1.2033 N.pl3 1 <0> -0.4860 4 C3 -0.0463 -0.7855 -2.2784 C.2 1 <0> 0.1506 5 C4 0.5240 -1.2373 -3.4533 C.2 1 <0> -0.2811 6 C5 1.9882 -1.3835 -3.5242 C.2 1 <0> 0.4127 7 O1 2.5386 -1.7776 -4.5376 O.2 1 <0> -0.4305 8 C6 2.7590 -1.0330 -2.3194 C.ar 1 <0> -0.1426 9 C7 2.0642 -0.5787 -1.1835 C.ar 1 <0> 0.1800 10 C8 2.7803 -0.2398 -0.0402 C.ar 1 <0> 0.0619 11 C9 4.1631 -0.3483 -0.0358 C.ar 1 <0> 0.1324 12 C10 4.8428 -0.7954 -1.1708 C.ar 1 <0> 0.0616 13 C11 4.1514 -1.1414 -2.2978 C.ar 1 <0> -0.0564 14 F1 6.1900 -0.8958 -1.1513 F 1 <0> -0.1354 15 N2 4.8803 -0.0079 1.1108 N.pl3 1 <0> -0.6670 16 C12 5.3585 1.3669 1.3235 C.3 1 <0> 0.1172 17 C13 6.8482 1.3136 1.6778 C.3 1 <0> -0.0225 18 N3 7.0458 0.4189 2.8253 N.4 1 <0> -0.5004 19 C14 6.6777 -0.9543 2.4578 C.3 1 <0> 0.0092 20 H1 7.2465 -1.2604 1.5799 H 1 <0> 0.1433 21 C15 5.1746 -1.0120 2.1448 C.3 1 <0> 0.1246 22 C16 6.9913 -1.8955 3.6226 C.3 1 <0> -0.1801 23 F2 2.1312 0.1940 1.0624 F 1 <0> -0.1170 24 C17 -0.3145 -1.5663 -4.6103 C.2 1 <0> 0.5341 25 O2 -1.5303 -1.4415 -4.5404 O.co2 1 <0> -0.6950 26 O3 0.2011 -1.9657 -5.6462 O.co2 1 <0> -0.6584 27 H2 1.0590 1.8726 0.0460 H 1 <0> 0.0569 28 H3 -0.4802 1.9163 -0.8468 H 1 <0> 0.0665 29 H4 -0.4843 1.8769 0.9327 H 1 <0> 0.0756 30 H5 0.5081 -0.3950 0.8847 H 1 <0> 0.1121 31 H6 -1.0311 -0.3512 -0.0081 H 1 <0> 0.0977 32 H7 -1.1197 -0.6786 -2.2262 H 1 <0> 0.1760 33 H8 4.6812 -1.4868 -3.1732 H 1 <0> 0.1609 34 H9 5.2194 1.9483 0.4120 H 1 <0> 0.1181 35 H10 4.8035 1.8253 2.1420 H 1 <0> 0.0832 36 H11 7.4119 0.9388 0.8235 H 1 <0> 0.1353 37 H12 7.1972 2.3143 1.9329 H 1 <0> 0.1409 38 H13 8.0147 0.4425 3.1057 H 1 <0> 0.4277 39 H14 4.6014 -0.7898 3.0449 H 1 <0> 0.0838 40 H15 4.9139 -2.0043 1.7766 H 1 <0> 0.1168 41 H16 6.4223 -1.5894 4.5004 H 1 <0> 0.0821 42 H17 6.7180 -2.9148 3.3497 H 1 <0> 0.1080 43 H18 8.0570 -1.8528 3.8474 H 1 <0> 0.0840 44 H19 6.4683 0.7265 3.5934 H 1 <0> 0.4240 @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 9 1 9 3 4 1 10 4 5 2 11 4 32 1 12 5 6 1 13 5 24 1 14 6 7 2 15 6 8 1 16 8 13 ar 17 8 9 ar 18 9 10 ar 19 10 11 ar 20 10 23 1 21 11 12 ar 22 11 15 1 23 12 13 ar 24 12 14 1 25 13 33 1 26 15 21 1 27 15 16 1 28 16 17 1 29 16 34 1 30 16 35 1 31 17 18 1 32 17 36 1 33 17 37 1 34 18 19 1 35 18 38 1 36 18 44 1 37 19 20 1 38 19 21 1 39 19 22 1 40 21 39 1 41 21 40 1 42 22 41 1 43 22 42 1 44 22 43 1 45 24 25 2 46 24 26 1 @MOLECULE ZINC01532749 27 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1470 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1251 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0512 4 H1 -1.9701 -0.1109 0.8621 H 1 <0> 0.1370 5 C4 -1.4136 -2.0361 0.1285 C.2 1 <0> 0.4859 6 O1 -1.0650 -2.5627 1.1714 O.co2 1 <0> -0.6295 7 O2 -1.7461 -2.7250 -0.8209 O.co2 1 <0> -0.6644 8 N1 -2.1072 -0.1473 -1.2339 N.4 1 <0> -0.6148 9 C5 1.4167 2.0553 -0.0004 C.3 1 <0> 0.0932 10 N2 1.3968 3.5202 0.0076 N.pl3 1 <0> -0.6984 11 C6 2.5720 4.2202 0.0002 C.cat 1 <0> 0.7432 12 N3 2.5540 5.5520 0.0075 N.pl3 1 <0> -0.7933 13 N4 3.7344 3.5700 -0.0144 N.pl3 1 <0> -0.7910 14 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0726 15 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0948 16 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0904 17 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.1190 18 H6 -3.0538 -0.4965 -1.2267 H 1 <0> 0.4383 19 H7 -2.1205 0.8587 -1.3113 H 1 <0> 0.4083 20 H8 1.9439 1.6943 0.8826 H 1 <0> 0.1006 21 H9 1.9269 1.7038 -0.8972 H 1 <0> 0.0967 22 H10 0.5503 3.9937 0.0183 H 1 <0> 0.4349 23 H11 1.7074 6.0255 0.0181 H 1 <0> 0.4411 24 H12 3.7475 2.6001 -0.0198 H 1 <0> 0.4408 25 H13 4.5677 4.0664 -0.0197 H 1 <0> 0.4423 26 H14 3.3873 6.0484 0.0022 H 1 <0> 0.4426 27 H15 -1.6103 -0.5386 -2.0201 H 1 <0> 0.4332 @BOND 1 1 2 1 2 1 9 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 3 5 1 10 3 8 1 11 5 6 2 12 5 7 1 13 8 18 1 14 8 19 1 15 8 27 1 16 9 10 1 17 9 20 1 18 9 21 1 19 10 11 1 20 10 22 1 21 11 12 2 22 11 13 1 23 12 23 1 24 12 26 1 25 13 24 1 26 13 25 1 @MOLECULE ZINC01532731 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1316 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1543 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0093 4 N1 -1.4134 -2.0025 0.0048 N.4 1 <0> -0.6388 5 C4 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1280 6 C5 1.3960 3.5852 0.0080 C.3 1 <0> -0.0524 7 H1 0.7936 3.9450 -0.8262 H 1 <0> 0.1356 8 C6 2.8032 4.1074 -0.1265 C.2 1 <0> 0.4853 9 O1 3.4009 3.9840 -1.1819 O.co2 1 <0> -0.6308 10 O2 3.3439 4.6533 0.8202 O.co2 1 <0> -0.6656 11 N2 0.8161 4.0601 1.2714 N.4 1 <0> -0.6143 12 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0877 13 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0660 14 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0969 15 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0924 16 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.1325 17 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.1351 18 H8 -0.9411 -2.3279 -0.8254 H 1 <0> 0.4379 19 H9 -0.9254 -2.3367 0.8222 H 1 <0> 0.4364 20 H10 1.9439 1.6943 0.8826 H 1 <0> 0.0858 21 H11 1.9269 1.7038 -0.8972 H 1 <0> 0.1145 22 H12 1.3736 3.7270 2.0436 H 1 <0> 0.4326 23 H13 0.8024 5.0690 1.2769 H 1 <0> 0.4376 24 H14 -0.1261 3.7104 1.3614 H 1 <0> 0.4084 25 H15 -2.3600 -2.3517 0.0120 H 1 <0> 0.4403 @BOND 1 1 2 1 2 1 5 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 1 9 3 16 1 10 3 17 1 11 4 18 1 12 4 19 1 13 4 25 1 14 5 6 1 15 5 20 1 16 5 21 1 17 6 7 1 18 6 8 1 19 6 11 1 20 8 9 2 21 8 10 1 22 11 22 1 23 11 23 1 24 11 24 1 @MOLECULE ZINC02570817 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0095 1.3886 -0.0094 C.ar 1 <0> -0.1767 2 C2 1.1937 2.1074 0.0524 C.ar 1 <0> -0.0592 3 C3 2.4076 1.4530 0.0878 C.ar 1 <0> -0.0948 4 C4 2.4511 0.0644 0.0615 C.ar 1 <0> 0.2659 5 C5 1.2533 -0.6670 -0.0007 C.ar 1 <0> -0.2446 6 C6 0.0313 0.0121 -0.0359 C.ar 1 <0> -0.0575 7 C7 1.2843 -2.1396 -0.0296 C.2 1 <0> 0.4537 8 O1 1.0781 -2.7317 -1.0716 O.2 1 <0> -0.4386 9 C8 1.5661 -2.8971 1.2074 C.ar 1 <0> -0.1466 10 C9 1.6846 -2.2281 2.4278 C.ar 1 <0> -0.0526 11 C10 1.9476 -2.9407 3.5785 C.ar 1 <0> -0.1044 12 C11 2.0943 -4.3169 3.5260 C.ar 1 <0> -0.0649 13 C12 1.9780 -4.9861 2.3190 C.ar 1 <0> -0.1062 14 C13 1.7094 -4.2857 1.1621 C.ar 1 <0> -0.0596 15 Br1 2.4556 -5.2862 5.1090 Br 1 <0> -0.0489 16 N1 3.6713 -0.5965 0.0960 N.pl3 1 <0> -0.8635 17 C14 3.6880 2.2449 0.1544 C.3 1 <0> -0.1522 18 C15 4.2362 2.4317 -1.2368 C.2 1 <0> 0.4921 19 O2 3.6423 1.9649 -2.1938 O.co2 1 <0> -0.6812 20 O3 5.2737 3.0495 -1.4054 O.co2 1 <0> -0.7041 21 H1 -0.9353 1.9113 -0.0325 H 1 <0> 0.1173 22 H2 1.1655 3.1868 0.0727 H 1 <0> 0.1178 23 H3 -0.8943 -0.5424 -0.0838 H 1 <0> 0.1153 24 H4 1.5708 -1.1549 2.4699 H 1 <0> 0.1451 25 H5 2.0398 -2.4246 4.5227 H 1 <0> 0.1389 26 H6 2.0938 -6.0594 2.2846 H 1 <0> 0.1380 27 H7 1.6141 -4.8093 0.2223 H 1 <0> 0.1428 28 H8 4.4981 -0.0903 0.0627 H 1 <0> 0.4061 29 H9 3.6972 -1.5644 0.1535 H 1 <0> 0.3878 30 H10 3.4896 3.2195 0.6006 H 1 <0> 0.0713 31 H11 4.4160 1.7082 0.7628 H 1 <0> 0.0634 @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 17 1 8 4 5 ar 9 4 16 1 10 5 6 ar 11 5 7 1 12 6 23 1 13 7 8 2 14 7 9 1 15 9 14 ar 16 9 10 ar 17 10 11 ar 18 10 24 1 19 11 12 ar 20 11 25 1 21 12 13 ar 22 12 15 1 23 13 14 ar 24 13 26 1 25 14 27 1 26 16 28 1 27 16 29 1 28 17 18 1 29 17 30 1 30 17 31 1 31 18 19 2 32 18 20 1 @MOLECULE ZINC04172330 73 76 0 0 0 SMALL USER_CHARGES [7-chloro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-(2-propanoyloxyacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] propanoate @ATOM 1 C1 8.9430 4.6549 3.4121 C.3 1 <0> -0.1438 2 C2 7.7337 5.1129 2.5942 C.3 1 <0> -0.1155 3 C3 7.0797 3.9169 1.9517 C.2 1 <0> 0.4590 4 O1 7.5341 2.8116 2.1297 O.2 1 <0> -0.5062 5 O2 5.9923 4.0795 1.1817 O.3 1 <0> -0.3388 6 C4 5.4150 2.8832 0.5951 C.3 1 <0> 0.0281 7 C5 4.2114 3.2590 -0.2301 C.2 1 <0> 0.3542 8 O3 3.9294 4.4220 -0.3918 O.2 1 <0> -0.3921 9 C6 3.3596 2.1834 -0.8534 C.3 1 <0> 0.0997 10 C7 2.1960 1.8029 0.0957 C.3 1 <0> -0.0736 11 H1 2.2144 2.4362 0.9827 H 1 <0> 0.0869 12 C8 0.8847 2.0391 -0.7023 C.3 1 <0> -0.1127 13 C9 1.3459 1.9316 -2.1600 C.3 1 <0> -0.0842 14 H2 1.5116 0.8916 -2.4412 H 1 <0> 0.0931 15 C10 2.6918 2.7043 -2.1219 C.3 1 <0> -0.0618 16 C11 3.4077 2.4202 -3.4285 C.3 1 <0> -0.1556 17 C12 2.5556 3.0272 -4.5544 C.3 1 <0> 0.1158 18 H3 3.0261 2.8093 -5.5132 H 1 <0> 0.0594 19 C13 1.1382 2.4625 -4.5558 C.3 1 <0> -0.0579 20 H4 1.1751 1.4013 -4.8017 H 1 <0> 0.0962 21 C14 0.4542 2.6420 -3.1911 C.3 1 <0> -0.0841 22 H5 0.3618 3.7038 -2.9629 H 1 <0> 0.1223 23 C15 -0.9245 1.9794 -3.2165 C.3 1 <0> 0.0032 24 H6 -1.3784 2.0485 -2.2279 H 1 <0> 0.1104 25 C16 -1.8184 2.6885 -4.2388 C.3 1 <0> -0.1008 26 C17 -1.1044 2.6772 -5.5775 C.2 1 <0> -0.0311 27 C18 -1.7502 2.2311 -6.6460 C.2 1 <0> -0.2149 28 C19 -1.0844 2.1853 -7.9570 C.2 1 <0> 0.4085 29 O4 -1.6855 1.8129 -8.9474 O.2 1 <0> -0.4581 30 C20 0.3260 2.5998 -8.0436 C.2 1 <0> -0.2194 31 C21 0.9489 3.0481 -6.9650 C.2 1 <0> -0.0649 32 C22 0.3020 3.1951 -5.6092 C.3 1 <0> -0.0062 33 C23 0.2837 4.6796 -5.2394 C.3 1 <0> -0.1322 34 Cl1 -0.7481 0.2445 -3.6747 Cl 1 <0> -0.1718 35 O5 2.4914 4.4439 -4.3783 O.3 1 <0> -0.5445 36 C24 2.4291 4.2059 -1.9906 C.3 1 <0> -0.1358 37 C25 2.3073 0.3313 0.4993 C.3 1 <0> -0.1384 38 O6 4.1667 1.0144 -1.1535 O.3 1 <0> -0.3295 39 C26 5.2864 1.2136 -1.8665 C.2 1 <0> 0.4512 40 O7 5.6310 2.3367 -2.1489 O.2 1 <0> -0.4934 41 C27 6.1138 0.0365 -2.3147 C.3 1 <0> -0.1193 42 C28 7.3260 0.5359 -3.1034 C.3 1 <0> -0.1437 43 H7 8.6162 3.9601 4.1858 H 1 <0> 0.0646 44 H8 9.6581 4.1583 2.7563 H 1 <0> 0.0645 45 H9 9.4160 5.5200 3.8768 H 1 <0> 0.0731 46 H10 8.0605 5.8077 1.8205 H 1 <0> 0.1084 47 H11 7.0186 5.6095 3.2500 H 1 <0> 0.1081 48 H12 5.1376 2.2557 1.3227 H 1 <0> 0.0873 49 H13 6.1546 2.3974 -0.0413 H 1 <0> 0.1011 50 H14 0.1493 1.2681 -0.4726 H 1 <0> 0.0825 51 H15 0.4819 3.0310 -0.4974 H 1 <0> 0.0784 52 H16 4.3946 2.8828 -3.4192 H 1 <0> 0.1017 53 H17 3.5024 1.3441 -3.5735 H 1 <0> 0.0680 54 H18 -2.7691 2.1621 -4.3242 H 1 <0> 0.0928 55 H19 -1.9943 3.7169 -3.9233 H 1 <0> 0.1031 56 H20 -2.7734 1.8982 -6.5530 H 1 <0> 0.1369 57 H21 0.8511 2.5384 -8.9854 H 1 <0> 0.1382 58 H22 1.9849 3.3376 -7.0617 H 1 <0> 0.1249 59 H23 1.2121 5.1472 -5.5672 H 1 <0> 0.0957 60 H24 -0.5604 5.1656 -5.7289 H 1 <0> 0.0456 61 H25 0.1862 4.7837 -4.1588 H 1 <0> 0.0729 62 H26 3.3530 4.8823 -4.3992 H 1 <0> 0.3715 63 H27 3.3528 4.7539 -2.1765 H 1 <0> 0.0672 64 H28 1.6749 4.5077 -2.7173 H 1 <0> 0.0918 65 H29 2.0725 4.4257 -0.9843 H 1 <0> 0.0519 66 H30 3.2878 0.1483 0.9389 H 1 <0> 0.0611 67 H31 1.5323 0.0949 1.2284 H 1 <0> 0.0633 68 H32 2.1811 -0.2977 -0.3820 H 1 <0> 0.0680 69 H33 6.4530 -0.5224 -1.4425 H 1 <0> 0.1084 70 H34 5.5095 -0.6118 -2.9492 H 1 <0> 0.1087 71 H35 6.9868 1.0948 -3.9756 H 1 <0> 0.0649 72 H36 7.9303 1.1842 -2.4689 H 1 <0> 0.0643 73 H37 7.9244 -0.3155 -3.4276 H 1 <0> 0.0730 @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 2 9 3 5 1 10 5 6 1 11 6 7 1 12 6 48 1 13 6 49 1 14 7 8 2 15 7 9 1 16 9 15 1 17 9 10 1 18 9 38 1 19 10 11 1 20 10 12 1 21 10 37 1 22 12 13 1 23 12 50 1 24 12 51 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 52 1 32 16 53 1 33 17 18 1 34 17 19 1 35 17 35 1 36 19 20 1 37 19 32 1 38 19 21 1 39 21 22 1 40 21 23 1 41 23 24 1 42 23 25 1 43 23 34 1 44 25 26 1 45 25 54 1 46 25 55 1 47 26 32 1 48 26 27 2 49 27 28 1 50 27 56 1 51 28 29 2 52 28 30 1 53 30 31 2 54 30 57 1 55 31 32 1 56 31 58 1 57 32 33 1 58 33 59 1 59 33 60 1 60 33 61 1 61 35 62 1 62 36 63 1 63 36 64 1 64 36 65 1 65 37 66 1 66 37 67 1 67 37 68 1 68 38 39 1 69 39 40 2 70 39 41 1 71 41 42 1 72 41 69 1 73 41 70 1 74 42 71 1 75 42 72 1 76 42 73 1 @MOLECULE ZINC01552174 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3828 0.0096 C.ar 1 <0> -0.1789 2 C2 1.1695 2.0903 0.0021 C.ar 1 <0> -0.1084 3 C3 2.3808 1.4126 -0.0129 C.ar 1 <0> 0.1212 4 C4 2.3987 0.0239 -0.0203 C.ar 1 <0> -0.0816 5 C5 1.2126 -0.6821 -0.0133 C.ar 1 <0> -0.1154 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1142 7 O1 -1.1663 -0.6996 0.0097 O.3 1 <0> -0.3127 8 C7 -2.3749 0.0626 0.0256 C.3 1 <0> 0.0586 9 C8 -3.5757 -0.8855 0.0323 C.3 1 <0> -0.1173 10 C9 -4.8698 -0.0694 0.0494 C.3 1 <0> -0.1139 11 C10 -6.0706 -1.0175 0.0560 C.3 1 <0> -0.0379 12 C11 -7.3452 -0.2137 0.0728 C.2 1 <0> 0.1815 13 N1 -7.9937 0.2030 1.1329 N.2 1 <0> -0.3009 14 N2 -9.0311 0.8547 0.7341 N.2 1 <0> -0.0760 15 N3 -9.0612 0.8646 -0.5529 N.2 1 <0> -0.0898 16 N4 -8.0355 0.2208 -0.9979 N.pl3 1 <0> -0.3010 17 C12 -7.6892 0.0007 -2.4043 C.3 1 <0> 0.1442 18 C13 -7.4877 1.3500 -3.0970 C.3 1 <0> -0.1285 19 C14 -7.1260 1.1202 -4.5657 C.3 1 <0> -0.1152 20 C15 -8.2578 0.3565 -5.2562 C.3 1 <0> -0.1271 21 C16 -8.4593 -0.9928 -4.5635 C.3 1 <0> -0.1153 22 C17 -8.8210 -0.7630 -3.0947 C.3 1 <0> -0.1298 23 C18 3.7151 -0.7087 -0.0354 C.3 1 <0> -0.0788 24 C19 4.7361 0.0909 -0.8454 C.3 1 <0> -0.1386 25 C20 4.7294 1.5290 -0.4019 C.2 1 <0> 0.5199 26 O2 5.7670 2.1570 -0.3887 O.2 1 <0> -0.5276 27 N5 3.5856 2.1263 -0.0202 N.am 1 <0> -0.6627 28 H1 -0.9593 1.9097 0.0260 H 1 <0> 0.1336 29 H2 1.1545 3.1701 0.0076 H 1 <0> 0.1322 30 H3 1.2269 -1.7620 -0.0193 H 1 <0> 0.1395 31 H4 -2.3994 0.6863 0.9193 H 1 <0> 0.0650 32 H5 -2.4168 0.6958 -0.8606 H 1 <0> 0.0629 33 H6 -3.5512 -1.5091 -0.8613 H 1 <0> 0.0791 34 H7 -3.5338 -1.5187 0.9185 H 1 <0> 0.0828 35 H8 -4.8943 0.5543 0.9430 H 1 <0> 0.0798 36 H9 -4.9117 0.5638 -0.8369 H 1 <0> 0.0678 37 H10 -6.0461 -1.6412 -0.8376 H 1 <0> 0.0929 38 H11 -6.0287 -1.6507 0.9423 H 1 <0> 0.1119 39 H12 -6.7689 -0.5801 -2.4653 H 1 <0> 0.1167 40 H13 -8.4080 1.9308 -3.0360 H 1 <0> 0.0838 41 H14 -6.6814 1.8941 -2.6051 H 1 <0> 0.0718 42 H15 -6.9824 2.0814 -5.0592 H 1 <0> 0.0762 43 H16 -6.2057 0.5394 -4.6267 H 1 <0> 0.0687 44 H17 -9.1781 0.9373 -5.1952 H 1 <0> 0.0683 45 H18 -8.0001 0.1928 -6.3026 H 1 <0> 0.0717 46 H19 -9.2656 -1.5369 -5.0554 H 1 <0> 0.0765 47 H20 -7.5390 -1.5736 -4.6245 H 1 <0> 0.0688 48 H21 -8.9646 -1.7242 -2.6012 H 1 <0> 0.0727 49 H22 -9.7413 -0.1822 -3.0337 H 1 <0> 0.0840 50 H23 4.0757 -0.8287 0.9862 H 1 <0> 0.0879 51 H24 3.5793 -1.6901 -0.4899 H 1 <0> 0.0957 52 H25 5.7296 -0.3305 -0.6925 H 1 <0> 0.1116 53 H26 4.4806 0.0373 -1.9037 H 1 <0> 0.1049 54 H27 3.5957 3.0574 0.2513 H 1 <0> 0.4109 @BOND 1 1 6 ar 2 1 2 ar 3 1 28 1 4 2 3 ar 5 2 29 1 6 3 27 1 7 3 4 ar 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 30 1 12 6 7 1 13 7 8 1 14 8 9 1 15 8 31 1 16 8 32 1 17 9 10 1 18 9 33 1 19 9 34 1 20 10 11 1 21 10 35 1 22 10 36 1 23 11 12 1 24 11 37 1 25 11 38 1 26 12 16 1 27 12 13 2 28 13 14 1 29 14 15 2 30 15 16 1 31 16 17 1 32 17 22 1 33 17 18 1 34 17 39 1 35 18 19 1 36 18 40 1 37 18 41 1 38 19 20 1 39 19 42 1 40 19 43 1 41 20 21 1 42 20 44 1 43 20 45 1 44 21 22 1 45 21 46 1 46 21 47 1 47 22 48 1 48 22 49 1 49 23 24 1 50 23 50 1 51 23 51 1 52 24 25 1 53 24 52 1 54 24 53 1 55 25 26 2 56 25 27 am 57 27 54 1 @MOLECULE ZINC01550499 49 51 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> 0.0796 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1473 4 C3 0.7309 -0.5033 1.2229 C.ar 1 <0> -0.1310 5 C4 2.0566 -0.8044 1.1529 C.ar 1 <0> -0.1050 6 C5 2.7472 -1.2672 2.2710 C.ar 1 <0> -0.1228 7 C6 2.1162 -1.4321 3.4658 C.ar 1 <0> -0.0668 8 C7 0.7482 -1.1316 3.5768 C.ar 1 <0> -0.0495 9 C8 0.0471 -0.6549 2.4409 C.ar 1 <0> -0.0279 10 C9 -1.3200 -0.3487 2.5535 C.ar 1 <0> -0.1335 11 C10 -1.9494 -0.5080 3.7496 C.ar 1 <0> -0.0867 12 C11 -1.2584 -0.9706 4.8682 C.ar 1 <0> -0.1085 13 C12 0.0625 -1.2896 4.7934 C.ar 1 <0> -0.0939 14 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.5089 15 C13 -0.0856 -0.0931 -2.3936 C.3 1 <0> -0.0146 16 C14 0.6305 -0.5866 -3.6524 C.3 1 <0> -0.1468 17 C15 -0.1769 -0.1859 -4.8887 C.3 1 <0> -0.0730 18 C16 0.5285 -0.6719 -6.1286 C.ar 1 <0> -0.1003 19 C17 1.4607 0.1346 -6.7546 C.ar 1 <0> -0.0824 20 C18 2.1076 -0.3111 -7.8917 C.ar 1 <0> -0.1134 21 C19 1.8228 -1.5637 -8.4029 C.ar 1 <0> -0.0661 22 C20 0.8916 -2.3704 -7.7766 C.ar 1 <0> -0.1754 23 C21 0.2476 -1.9262 -6.6367 C.ar 1 <0> -0.0652 24 C22 0.5808 -3.7355 -8.3342 C.3 1 <0> 0.5062 25 F1 1.3539 -3.9589 -9.4786 F 1 <0> -0.1729 26 F2 0.8763 -4.7095 -7.3744 F 1 <0> -0.1765 27 F3 -0.7762 -3.8054 -8.6671 F 1 <0> -0.1737 28 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0846 29 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0866 30 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.1082 31 H5 2.5809 -0.6831 0.2165 H 1 <0> 0.1156 32 H6 3.7988 -1.4990 2.1884 H 1 <0> 0.1361 33 H7 2.6642 -1.7924 4.3240 H 1 <0> 0.1398 34 H8 -1.8682 0.0113 1.6954 H 1 <0> 0.1269 35 H9 -2.9999 -0.2720 3.8334 H 1 <0> 0.1326 36 H10 -1.7816 -1.0876 5.8057 H 1 <0> 0.1342 37 H11 0.5848 -1.6478 5.6683 H 1 <0> 0.1376 38 H12 1.6080 -0.0627 -1.2556 H 1 <0> 0.4254 39 H13 -1.0777 -0.5415 -2.3406 H 1 <0> 0.1353 40 H14 -0.1790 0.9922 -2.4305 H 1 <0> 0.1369 41 H15 1.6226 -0.1381 -3.7054 H 1 <0> 0.0909 42 H16 0.7239 -1.6719 -3.6155 H 1 <0> 0.0910 43 H17 -1.1690 -0.6343 -4.8357 H 1 <0> 0.0879 44 H18 -0.2703 0.8995 -4.9256 H 1 <0> 0.0892 45 H19 1.6832 1.1131 -6.3552 H 1 <0> 0.1334 46 H20 2.8353 0.3193 -8.3811 H 1 <0> 0.1406 47 H21 2.3278 -1.9117 -9.2919 H 1 <0> 0.1436 48 H22 -0.4774 -2.5580 -6.1451 H 1 <0> 0.1340 49 H23 0.7761 -1.4825 -1.1724 H 1 <0> 0.4309 @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 2 14 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 31 1 12 6 7 ar 13 6 32 1 14 7 8 ar 15 7 33 1 16 8 13 ar 17 8 9 ar 18 9 10 ar 19 10 11 ar 20 10 34 1 21 11 12 ar 22 11 35 1 23 12 13 ar 24 12 36 1 25 13 37 1 26 14 15 1 27 14 38 1 28 14 49 1 29 15 16 1 30 15 39 1 31 15 40 1 32 16 17 1 33 16 41 1 34 16 42 1 35 17 18 1 36 17 43 1 37 17 44 1 38 18 23 ar 39 18 19 ar 40 19 20 ar 41 19 45 1 42 20 21 ar 43 20 46 1 44 21 22 ar 45 21 47 1 46 22 23 ar 47 22 24 1 48 23 48 1 49 24 25 1 50 24 26 1 51 24 27 1 @MOLECULE ZINC01547851 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1470 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1373 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.1428 4 H1 1.7103 -0.0491 -1.3098 H 1 <0> 0.1150 5 C4 0.8473 -1.9981 -1.2057 C.2 1 <0> 0.5051 6 O1 0.3431 -2.6799 -2.0728 O.2 1 <0> -0.5202 7 N1 1.5230 -2.5824 -0.1965 N.am 1 <0> -0.8543 8 N2 -0.0549 -0.1139 -2.4405 N.am 1 <0> -0.6088 9 C5 0.4537 0.7392 -3.5211 C.3 1 <0> 0.1043 10 C6 -0.5046 0.5120 -4.7113 C.3 1 <0> -0.1312 11 C7 -1.8015 0.0732 -3.9926 C.3 1 <0> -0.1548 12 C8 -1.3193 -0.5026 -2.6794 C.2 1 <0> 0.5268 13 O2 -1.9786 -1.2100 -1.9473 O.2 1 <0> -0.5172 14 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0565 15 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0563 16 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0612 17 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0781 18 H6 -1.0205 -0.3814 0.0098 H 1 <0> 0.0859 19 H7 1.9263 -2.0370 0.4969 H 1 <0> 0.4008 20 H8 1.6061 -3.5482 -0.1637 H 1 <0> 0.4041 21 H9 0.4349 1.7855 -3.2162 H 1 <0> 0.0748 22 H10 1.4671 0.4423 -3.7908 H 1 <0> 0.0774 23 H11 -0.6607 1.4358 -5.2682 H 1 <0> 0.0921 24 H12 -0.1344 -0.2779 -5.3648 H 1 <0> 0.0832 25 H13 -2.4518 0.9310 -3.8215 H 1 <0> 0.1042 26 H14 -2.3199 -0.6899 -4.5731 H 1 <0> 0.1022 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 3 5 1 10 3 8 1 11 5 6 2 12 5 7 am 13 7 19 1 14 7 20 1 15 8 12 am 16 8 9 1 17 9 10 1 18 9 21 1 19 9 22 1 20 10 11 1 21 10 23 1 22 10 24 1 23 11 12 1 24 11 25 1 25 11 26 1 26 12 13 2 @MOLECULE ZINC18098320 65 66 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -1.6719 12.0295 -3.2797 C.ar 1 <0> -0.1097 2 C2 -1.7173 12.7567 -4.4620 C.ar 1 <0> 0.1653 3 C3 -2.9253 13.2758 -4.9090 C.ar 1 <0> -0.1613 4 C4 -4.0780 13.0678 -4.1772 C.ar 1 <0> -0.0825 5 C5 -4.0298 12.3432 -2.9992 C.ar 1 <0> -0.0848 6 C6 -2.8274 11.8244 -2.5517 C.ar 1 <0> -0.0894 7 Cl1 -5.4804 12.0841 -2.0814 Cl 1 <0> -0.0882 8 N1 -0.5479 12.9663 -5.2013 N.pl3 1 <0> -0.6235 9 C7 0.6464 13.1430 -4.5571 C.2 1 <0> 0.4424 10 N2 0.6888 13.1582 -3.2384 N.2 1 <0> -0.5778 11 C8 1.8767 13.2114 -2.6026 C.cat 1 <0> 0.4391 12 N3 2.0357 14.0116 -1.5775 N.pl3 1 <0> -0.6705 13 C9 3.3264 14.0694 -0.8868 C.3 1 <0> 0.1165 14 C10 3.2442 15.0740 0.2642 C.3 1 <0> -0.1317 15 C11 4.5921 15.1344 0.9857 C.3 1 <0> -0.1149 16 C12 4.5099 16.1391 2.1367 C.3 1 <0> -0.1152 17 C13 5.8578 16.1994 2.8581 C.3 1 <0> -0.1347 18 C14 5.7757 17.2041 4.0091 C.3 1 <0> 0.1473 19 N4 7.0663 17.2619 4.6999 N.pl3 1 <0> -0.7212 20 C15 7.2332 18.1016 5.7755 C.2 1 <0> 0.6231 21 N5 8.4484 18.1560 6.4259 N.pl3 1 <0> -0.7311 22 C16 8.5239 18.6671 7.7024 C.2 1 <0> 0.6571 23 N6 9.6434 19.2008 8.1301 N.2 1 <0> -0.5926 24 C17 10.7690 19.1487 7.3504 C.ar 1 <0> 0.1480 25 C18 11.3035 17.9157 6.9727 C.ar 1 <0> -0.1710 26 C19 12.4367 17.8698 6.1872 C.ar 1 <0> -0.0838 27 C20 13.0437 19.0435 5.7736 C.ar 1 <0> -0.0603 28 C21 12.5187 20.2695 6.1454 C.ar 1 <0> -0.0843 29 C22 11.3826 20.3285 6.9258 C.ar 1 <0> -0.1198 30 Cl2 14.4694 18.9775 4.7853 Cl 1 <0> -0.0716 31 N7 7.4279 18.6183 8.5270 N.pl3 1 <0> -0.8407 32 N8 6.2439 18.8458 6.1804 N.2 1 <0> -0.7917 33 N9 2.9251 12.4227 -3.0317 N.pl3 1 <0> -0.8721 34 N10 1.7957 13.3039 -5.2799 N.pl3 1 <0> -0.8781 35 H1 -0.7345 11.6209 -2.9322 H 1 <0> 0.1384 36 H2 -2.9633 13.8420 -5.8279 H 1 <0> 0.1230 37 H3 -5.0177 13.4714 -4.5243 H 1 <0> 0.1268 38 H4 -2.7927 11.2587 -1.6324 H 1 <0> 0.1244 39 H5 -0.5838 12.9864 -6.1704 H 1 <0> 0.4091 40 H6 3.5715 13.0835 -0.4917 H 1 <0> 0.0625 41 H7 4.1000 14.3825 -1.5878 H 1 <0> 0.0612 42 H8 2.9991 16.0599 -0.1308 H 1 <0> 0.0725 43 H9 2.4706 14.7609 0.9653 H 1 <0> 0.0732 44 H10 4.8372 14.1485 1.3807 H 1 <0> 0.0659 45 H11 5.3657 15.4475 0.2846 H 1 <0> 0.0656 46 H12 4.2648 17.1249 1.7416 H 1 <0> 0.0681 47 H13 3.7363 15.8259 2.8378 H 1 <0> 0.0684 48 H14 6.1030 15.2136 3.2532 H 1 <0> 0.0686 49 H15 6.6315 16.5126 2.1570 H 1 <0> 0.0686 50 H16 5.5306 18.1900 3.6141 H 1 <0> 0.0680 51 H17 5.0020 16.8910 4.7102 H 1 <0> 0.0685 52 H18 10.8310 16.9995 7.2950 H 1 <0> 0.1270 53 H19 12.8513 16.9165 5.8946 H 1 <0> 0.1339 54 H20 12.9969 21.1815 5.8199 H 1 <0> 0.1356 55 H21 10.9712 21.2855 7.2111 H 1 <0> 0.1339 56 H22 6.7563 17.9298 8.4009 H 1 <0> 0.4156 57 H23 7.3249 19.2722 9.2360 H 1 <0> 0.4226 58 H24 6.3954 19.5324 6.8486 H 1 <0> 0.3504 59 H25 2.7793 11.7540 -3.7191 H 1 <0> 0.4045 60 H26 3.8076 12.5372 -2.6458 H 1 <0> 0.3864 61 H27 1.7982 13.1248 -6.2332 H 1 <0> 0.3839 62 H28 2.6086 13.5972 -4.8394 H 1 <0> 0.4077 63 H29 1.2990 14.5658 -1.2760 H 1 <0> 0.4147 64 H30 7.8031 16.7077 4.3983 H 1 <0> 0.4027 65 H31 9.2498 17.8342 5.9841 H 1 <0> 0.4122 @BOND 1 1 6 ar 2 1 2 ar 3 1 35 1 4 2 3 ar 5 2 8 1 6 3 4 ar 7 3 36 1 8 4 5 ar 9 4 37 1 10 5 6 ar 11 5 7 1 12 6 38 1 13 8 9 1 14 8 39 1 15 9 10 2 16 9 34 1 17 10 11 1 18 11 12 2 19 11 33 1 20 12 13 1 21 12 63 1 22 13 14 1 23 13 40 1 24 13 41 1 25 14 15 1 26 14 42 1 27 14 43 1 28 15 16 1 29 15 44 1 30 15 45 1 31 16 17 1 32 16 46 1 33 16 47 1 34 17 18 1 35 17 48 1 36 17 49 1 37 18 19 1 38 18 50 1 39 18 51 1 40 19 20 1 41 19 64 1 42 20 21 1 43 20 32 2 44 21 22 1 45 21 65 1 46 22 23 2 47 22 31 1 48 23 24 1 49 24 29 ar 50 24 25 ar 51 25 26 ar 52 25 52 1 53 26 27 ar 54 26 53 1 55 27 28 ar 56 27 30 1 57 28 29 ar 58 28 54 1 59 29 55 1 60 31 56 1 61 31 57 1 62 32 58 1 63 33 59 1 64 33 60 1 65 34 61 1 66 34 62 1 @MOLECULE ZINC00538283 56 57 0 0 0 SMALL USER_CHARGES methyl 1-(2-methoxycarbonylethyl)-4-(phenyl-propanoyl-amino)-piperidine-4-carboxylate @ATOM 1 C1 2.1074 -3.0605 2.2981 C.3 1 <0> -0.1435 2 C2 2.1110 -2.2022 1.0315 C.3 1 <0> -0.1390 3 C3 3.4150 -1.4529 0.9361 C.2 1 <0> 0.5228 4 O1 4.2965 -1.6646 1.7419 O.2 1 <0> -0.5041 5 N1 3.6019 -0.5476 -0.0447 N.am 1 <0> -0.5687 6 C4 2.5467 -0.2174 -0.9023 C.ar 1 <0> 0.1140 7 C5 2.0167 -1.1770 -1.7549 C.ar 1 <0> -0.1459 8 C6 0.9749 -0.8481 -2.5999 C.ar 1 <0> -0.0984 9 C7 0.4599 0.4353 -2.5979 C.ar 1 <0> -0.1052 10 C8 0.9855 1.3931 -1.7502 C.ar 1 <0> -0.0935 11 C9 2.0270 1.0704 -0.9024 C.ar 1 <0> -0.1188 12 C10 4.9097 0.0908 -0.2129 C.3 1 <0> 0.1850 13 C11 4.9230 0.8946 -1.5161 C.3 1 <0> -0.1506 14 C12 4.7149 -0.0577 -2.6976 C.3 1 <0> -0.0325 15 C13 5.7598 -1.8797 -1.4889 C.3 1 <0> 0.0063 16 C14 5.9995 -0.9831 -0.2721 C.3 1 <0> -0.1564 17 C15 5.6943 -1.9109 -3.9087 C.3 1 <0> 0.0068 18 C16 5.4707 -1.0299 -5.1394 C.3 1 <0> -0.1497 19 C17 5.3798 -1.8973 -6.3683 C.2 1 <0> 0.4680 20 O2 5.4832 -3.0971 -6.2700 O.2 1 <0> -0.4964 21 O3 5.1839 -1.3370 -7.5723 O.3 1 <0> -0.3508 22 C18 5.1065 -2.2336 -8.7118 C.3 1 <0> 0.0347 23 C19 5.1734 1.0124 0.9499 C.2 1 <0> 0.4618 24 O4 6.2934 1.1258 1.3890 O.2 1 <0> -0.4809 25 O5 4.1642 1.7073 1.4980 O.3 1 <0> -0.3489 26 C20 4.4917 2.5754 2.6148 C.3 1 <0> 0.0336 27 H1 2.9328 -3.7713 2.2576 H 1 <0> 0.0651 28 H2 2.2228 -2.4192 3.1719 H 1 <0> 0.0639 29 H3 1.1642 -3.6024 2.3671 H 1 <0> 0.0706 30 H4 1.2857 -1.4913 1.0720 H 1 <0> 0.1000 31 H5 1.9956 -2.8435 0.1577 H 1 <0> 0.0992 32 H6 2.4189 -2.1793 -1.7574 H 1 <0> 0.1279 33 H7 0.5623 -1.5938 -3.2632 H 1 <0> 0.1362 34 H8 -0.3515 0.6913 -3.2630 H 1 <0> 0.1353 35 H9 0.5814 2.3946 -1.7513 H 1 <0> 0.1372 36 H10 2.4368 1.8188 -0.2403 H 1 <0> 0.1396 37 H11 4.1214 1.6330 -1.4964 H 1 <0> 0.1333 38 H12 5.8825 1.4009 -1.6216 H 1 <0> 0.1164 39 H13 4.7385 0.5086 -3.6286 H 1 <0> 0.1443 40 H14 3.7492 -0.5533 -2.5984 H 1 <0> 0.1513 41 H15 6.5422 -2.6367 -1.5421 H 1 <0> 0.1448 42 H16 4.7891 -2.3667 -1.3956 H 1 <0> 0.1292 43 H17 6.9759 -0.5063 -0.3581 H 1 <0> 0.1178 44 H18 5.9667 -1.5854 0.6358 H 1 <0> 0.1483 45 H19 6.6214 -2.4718 -4.0270 H 1 <0> 0.1444 46 H20 4.8607 -2.6052 -3.8025 H 1 <0> 0.1424 47 H21 4.5436 -0.4690 -5.0211 H 1 <0> 0.1308 48 H22 6.3043 -0.3357 -5.2455 H 1 <0> 0.1315 49 H23 6.0377 -2.7936 -8.7974 H 1 <0> 0.0710 50 H24 4.2770 -2.9269 -8.5730 H 1 <0> 0.0709 51 H25 4.9467 -1.6532 -9.6205 H 1 <0> 0.1127 52 H26 5.2201 3.3203 2.2946 H 1 <0> 0.0695 53 H27 3.5883 3.0767 2.9624 H 1 <0> 0.1101 54 H28 4.9123 1.9810 3.4259 H 1 <0> 0.0696 55 N2 5.8094 -1.0513 -2.7125 N.4 1 <0> -0.3936 56 H29 6.7083 -0.5560 -2.7432 H 1 <0> 0.4303 @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 5 am 10 5 6 1 11 5 12 1 12 6 11 ar 13 6 7 ar 14 7 8 ar 15 7 32 1 16 8 9 ar 17 8 33 1 18 9 10 ar 19 9 34 1 20 10 11 ar 21 10 35 1 22 11 36 1 23 12 16 1 24 12 13 1 25 12 23 1 26 13 14 1 27 13 37 1 28 13 38 1 29 14 39 1 30 14 40 1 31 14 55 1 32 15 16 1 33 15 41 1 34 15 42 1 35 15 55 1 36 16 43 1 37 16 44 1 38 17 18 1 39 17 45 1 40 17 46 1 41 17 55 1 42 18 19 1 43 18 47 1 44 18 48 1 45 19 20 2 46 19 21 1 47 21 22 1 48 22 49 1 49 22 50 1 50 22 51 1 51 23 24 2 52 23 25 1 53 25 26 1 54 26 52 1 55 26 53 1 56 26 54 1 57 55 56 1 @MOLECULE ZINC03918453 57 60 0 0 0 SMALL USER_CHARGES 3-[5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-7-(1-hydroxyethyl)-2-methyl-6-oxo-5-azabicyclo[3.2.0]hept-3-ene-4-carboxylic acid @ATOM 1 C1 0.7641 0.2646 -2.9834 C.3 1 <0> -0.1451 2 C2 1.2318 1.2822 -1.9409 C.3 1 <0> -0.0511 3 H1 2.2555 1.5952 -2.1459 H 1 <0> 0.0890 4 C3 1.1249 0.6890 -0.5260 C.3 1 <0> 0.0579 5 H2 2.0814 0.5975 -0.0113 H 1 <0> 0.1323 6 C4 0.2142 -0.5301 -0.4035 C.3 1 <0> -0.1964 7 H3 -0.1992 -0.8798 -1.3495 H 1 <0> 0.1404 8 C5 -0.6622 0.4463 0.3346 C.2 1 <0> 0.5036 9 O1 -1.7258 0.3094 0.9018 O.2 1 <0> -0.4298 10 N1 0.1287 1.5241 0.1554 N.am 1 <0> -0.4694 11 C6 -0.2834 2.5495 -0.7115 C.2 1 <0> 0.1390 12 C7 0.2911 2.4648 -1.9277 C.2 1 <0> -0.2346 13 S1 0.0059 3.5633 -3.2755 S.3 1 <0> 0.0657 14 C8 1.6735 4.2320 -3.4942 C.3 1 <0> -0.1413 15 H4 2.4087 3.4297 -3.5560 H 1 <0> 0.1149 16 C9 1.7451 5.1488 -4.7437 C.3 1 <0> -0.1050 17 C10 2.9069 6.1068 -4.4059 C.3 1 <0> 0.0145 18 H5 3.8263 5.7539 -4.8730 H 1 <0> 0.1623 19 C11 2.0272 5.2236 -2.3579 C.3 1 <0> 0.0019 20 C12 2.5845 7.4957 -4.8938 C.2 1 <0> 0.4940 21 O2 2.1718 8.3308 -4.1171 O.2 1 <0> -0.4869 22 N2 2.7547 7.8098 -6.1934 N.am 1 <0> -0.6396 23 C13 2.3596 9.0660 -6.6672 C.ar 1 <0> 0.0935 24 C14 1.8399 9.1929 -7.9501 C.ar 1 <0> -0.1355 25 C15 1.4428 10.4302 -8.4210 C.ar 1 <0> -0.1212 26 C16 1.5701 11.5502 -7.6247 C.ar 1 <0> -0.0764 27 C17 2.0963 11.4345 -6.3365 C.ar 1 <0> -0.0961 28 C18 2.4917 10.1842 -5.8593 C.ar 1 <0> -0.0778 29 C19 2.2342 12.6317 -5.4819 C.2 1 <0> 0.4876 30 O3 2.6926 12.5288 -4.3617 O.co2 1 <0> -0.6263 31 C20 -1.2025 3.5616 -0.3475 C.2 1 <0> 0.4708 32 O4 -1.7535 3.5219 0.7372 O.co2 1 <0> -0.5968 33 C21 0.7785 -1.6550 0.4667 C.3 1 <0> 0.1292 34 H6 0.9488 -1.2824 1.4768 H 1 <0> 0.1063 35 C22 -0.2192 -2.8141 0.5121 C.3 1 <0> -0.1876 36 O5 2.0141 -2.1115 -0.0873 O.3 1 <0> -0.5527 37 H7 -0.2743 -0.0037 -2.7888 H 1 <0> 0.0594 38 H8 0.8463 0.7006 -3.9790 H 1 <0> 0.0698 39 H9 1.3870 -0.6279 -2.9250 H 1 <0> 0.0637 40 H10 1.9730 4.5665 -5.6365 H 1 <0> 0.1255 41 H11 0.8131 5.6992 -4.8718 H 1 <0> 0.1143 42 H12 1.1477 5.7991 -2.0690 H 1 <0> 0.1589 43 H13 2.4303 4.6878 -1.4985 H 1 <0> 0.1370 44 H14 3.1511 7.1652 -6.8002 H 1 <0> 0.4123 45 H15 1.7422 8.3208 -8.5798 H 1 <0> 0.1206 46 H16 1.0356 10.5216 -9.4171 H 1 <0> 0.1259 47 H17 1.2632 12.5160 -7.9980 H 1 <0> 0.1363 48 H18 2.8997 10.0884 -4.8640 H 1 <0> 0.1421 49 H19 -0.3895 -3.1867 -0.4980 H 1 <0> 0.0615 50 H20 0.1828 -3.6154 1.1320 H 1 <0> 0.0702 51 H21 -1.1617 -2.4658 0.9346 H 1 <0> 0.0748 52 H22 1.9378 -2.4577 -0.9869 H 1 <0> 0.3750 53 N3 3.0516 6.1092 -2.9423 N.4 1 <0> -0.5044 54 H23 2.9258 7.0637 -2.5853 H 1 <0> 0.4428 55 H24 3.9864 5.7691 -2.6880 H 1 <0> 0.4315 56 O6 1.8517 13.8376 -5.9449 O.co2 1 <0> -0.7476 57 O7 -1.4685 4.5714 -1.2031 O.co2 1 <0> -0.7032 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 10 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 33 1 14 8 9 2 15 8 10 am 16 10 11 1 17 11 12 2 18 11 31 1 19 12 13 1 20 13 14 1 21 14 15 1 22 14 19 1 23 14 16 1 24 16 17 1 25 16 40 1 26 16 41 1 27 17 18 1 28 17 20 1 29 17 53 1 30 19 42 1 31 19 43 1 32 19 53 1 33 20 21 2 34 20 22 am 35 22 23 1 36 22 44 1 37 23 28 ar 38 23 24 ar 39 24 25 ar 40 24 45 1 41 25 26 ar 42 25 46 1 43 26 27 ar 44 26 47 1 45 27 28 ar 46 27 29 1 47 28 48 1 48 29 30 2 49 29 56 1 50 31 32 2 51 31 57 1 52 33 34 1 53 33 35 1 54 33 36 1 55 35 49 1 56 35 50 1 57 35 51 1 58 36 52 1 59 53 54 1 60 53 55 1 @MOLECULE ZINC01545060 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0164 1.3592 0.0095 C.2 1 <0> 0.2746 2 N1 1.2005 1.8201 0.0004 N.2 1 <0> -0.4589 3 C2 2.0747 0.7850 -0.0135 C.ar 1 <0> -0.1031 4 C3 3.4758 0.6753 -0.0279 C.ar 1 <0> 0.5265 5 N2 4.0162 -0.5385 -0.0400 N.ar 1 <0> -0.5770 6 C4 3.2613 -1.6237 -0.0386 C.ar 1 <0> 0.4325 7 N3 1.9451 -1.5686 -0.0258 N.ar 1 <0> -0.5445 8 C5 1.3163 -0.3974 -0.0126 C.ar 1 <0> 0.3186 9 N4 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4665 10 C6 -1.1670 -0.8869 0.0084 C.3 1 <0> 0.3078 11 H1 -0.9674 -1.7819 0.5977 H 1 <0> 0.1179 12 C7 -1.5730 -1.2655 -1.4387 C.3 1 <0> -0.1940 13 C8 -3.0746 -1.6052 -1.2759 C.3 1 <0> 0.0820 14 H2 -3.6475 -1.2144 -2.1169 H 1 <0> 0.0872 15 C9 -3.4826 -0.8968 0.0303 C.3 1 <0> 0.0894 16 H3 -3.8011 -1.6336 0.7677 H 1 <0> 0.1015 17 O1 -2.3262 -0.1919 0.5162 O.3 1 <0> -0.3559 18 C10 -4.6204 0.0882 -0.2455 C.3 1 <0> 0.0811 19 O2 -5.0702 0.6539 0.9873 O.3 1 <0> -0.5634 20 O3 -3.2582 -3.0176 -1.1605 O.3 1 <0> -0.5535 21 Cl1 4.0328 -3.1787 -0.0548 Cl 1 <0> 0.0371 22 N5 4.2743 1.8056 -0.0299 N.pl3 1 <0> -0.8085 23 H4 -0.9091 1.9668 0.0254 H 1 <0> 0.2273 24 H5 -1.4362 -0.4214 -2.1146 H 1 <0> 0.0963 25 H6 -1.0130 -2.1342 -1.7851 H 1 <0> 0.1049 26 H7 -4.2626 0.8825 -0.9006 H 1 <0> 0.0579 27 H8 -5.4459 -0.4359 -0.7273 H 1 <0> 0.0688 28 H9 -5.7925 1.2891 0.8882 H 1 <0> 0.3860 29 H10 -2.9634 -3.5171 -1.9342 H 1 <0> 0.3907 30 H11 3.8680 2.6864 -0.0214 H 1 <0> 0.4232 31 H12 5.2402 1.7170 -0.0399 H 1 <0> 0.4143 @BOND 1 1 9 1 2 1 2 2 3 1 23 1 4 2 3 1 5 3 8 ar 6 3 4 ar 7 4 5 ar 8 4 22 1 9 5 6 ar 10 6 7 ar 11 6 21 1 12 7 8 ar 13 8 9 1 14 9 10 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 22 30 1 33 22 31 1 @MOLECULE ZINC38664623 76 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2538 1.2390 0.2114 C.3 1 <0> -0.1825 2 C2 -0.2804 -0.2727 -0.0234 C.3 1 <0> -0.0256 3 N1 0.4225 -0.5863 -1.2746 N.4 1 <0> -0.3773 4 C3 1.8475 -0.2596 -1.1309 C.3 1 <0> -0.0144 5 C4 2.5523 -0.4488 -2.4756 C.3 1 <0> -0.1928 6 C5 0.2759 -2.0171 -1.5733 C.3 1 <0> -0.0050 7 C6 -1.1740 -2.3281 -1.8418 C.2 1 <0> 0.4552 8 O1 -2.0004 -1.4482 -1.7897 O.2 1 <0> -0.4876 9 O2 -1.5474 -3.5828 -2.1389 O.3 1 <0> -0.3103 10 C7 -2.9379 -3.8055 -2.3817 C.3 1 <0> 0.0059 11 C8 -3.1659 -5.2614 -2.6969 C.2 1 <0> 0.3419 12 O3 -2.2338 -6.0291 -2.7121 O.2 1 <0> -0.3996 13 C9 -4.5523 -5.7577 -2.9923 C.3 1 <0> 0.1009 14 C10 -5.2378 -6.1993 -1.6703 C.3 1 <0> -0.1454 15 C11 -5.3587 -7.7465 -1.7354 C.3 1 <0> -0.1176 16 C12 -4.3029 -8.1185 -2.7925 C.3 1 <0> -0.0824 17 H1 -3.3061 -7.9777 -2.3446 H 1 <0> 0.0860 18 C13 -4.5441 -7.0289 -3.8561 C.3 1 <0> -0.0205 19 C14 -3.5283 -7.0983 -4.9650 C.3 1 <0> -0.1401 20 C15 -2.8975 -8.5126 -5.0167 C.3 1 <0> 0.1255 21 H2 -2.1815 -8.6000 -4.1913 H 1 <0> 0.0566 22 C16 -4.0084 -9.5310 -4.8327 C.3 1 <0> -0.0587 23 H3 -4.8813 -9.1877 -5.4131 H 1 <0> 0.0813 24 C17 -4.3829 -9.5116 -3.3381 C.3 1 <0> -0.0776 25 H4 -3.5996 -10.0677 -2.7865 H 1 <0> 0.0735 26 C18 -5.6746 -10.2629 -3.0787 C.3 1 <0> -0.1075 27 C19 -5.4238 -11.7427 -3.4425 C.3 1 <0> -0.1003 28 C20 -4.9818 -11.7550 -4.8965 C.2 1 <0> -0.0345 29 C21 -5.7049 -12.4609 -5.7579 C.2 1 <0> -0.2356 30 C22 -5.3804 -12.4447 -7.1888 C.2 1 <0> 0.3862 31 O4 -5.7605 -13.3002 -7.9565 O.2 1 <0> -0.4522 32 C23 -4.5641 -11.2502 -7.6531 C.3 1 <0> -0.1663 33 C24 -3.3618 -11.1440 -6.7167 C.3 1 <0> -0.1078 34 C25 -3.7512 -10.9579 -5.2709 C.3 1 <0> -0.0056 35 C26 -2.5845 -11.5287 -4.4625 C.3 1 <0> -0.1511 36 O5 -2.2056 -8.6475 -6.2510 O.3 1 <0> -0.5537 37 C27 -5.9572 -7.1494 -4.4537 C.3 1 <0> -0.1406 38 O6 -5.3266 -4.7413 -3.6294 O.3 1 <0> -0.5296 39 H5 0.7723 1.5611 0.3890 H 1 <0> 0.0812 40 H6 -0.6482 1.7501 -0.6668 H 1 <0> 0.0816 41 H7 -0.8665 1.4827 1.0794 H 1 <0> 0.1079 42 H8 0.2128 -0.7781 0.8069 H 1 <0> 0.1311 43 H9 -1.3141 -0.6115 -0.0927 H 1 <0> 0.1405 44 H10 1.9521 0.7763 -0.8084 H 1 <0> 0.1414 45 H11 2.2982 -0.9184 -0.3886 H 1 <0> 0.1356 46 H12 3.5834 -0.1040 -2.3971 H 1 <0> 0.1121 47 H13 2.5418 -1.5047 -2.7460 H 1 <0> 0.0815 48 H14 2.0338 0.1276 -3.2418 H 1 <0> 0.0822 49 H15 0.8700 -2.2676 -2.4522 H 1 <0> 0.1761 50 H16 0.6216 -2.6033 -0.7219 H 1 <0> 0.1753 51 H17 -3.5100 -3.5318 -1.4952 H 1 <0> 0.1137 52 H18 -3.2616 -3.1961 -3.2255 H 1 <0> 0.1194 53 H19 -4.6226 -5.9082 -0.8207 H 1 <0> 0.0694 54 H20 -6.2257 -5.7490 -1.5965 H 1 <0> 0.0944 55 H21 -5.0910 -8.1840 -0.7698 H 1 <0> 0.0733 56 H22 -6.3546 -8.0566 -2.0255 H 1 <0> 0.0866 57 H23 -4.0356 -6.9208 -5.9266 H 1 <0> 0.0758 58 H24 -2.7380 -6.3625 -4.8709 H 1 <0> 0.0639 59 H25 -5.9421 -10.1949 -2.0256 H 1 <0> 0.0770 60 H26 -6.4764 -9.8712 -3.6976 H 1 <0> 0.0719 61 H27 -4.6577 -12.1588 -2.8001 H 1 <0> 0.0855 62 H28 -6.3521 -12.3016 -3.3355 H 1 <0> 0.0799 63 H29 -6.5402 -13.0524 -5.4018 H 1 <0> 0.1339 64 H30 -4.2272 -11.4076 -8.6764 H 1 <0> 0.0912 65 H31 -5.1653 -10.3443 -7.5911 H 1 <0> 0.0956 66 H32 -2.8192 -12.1037 -6.7786 H 1 <0> 0.0585 67 H33 -2.6936 -10.3830 -7.0684 H 1 <0> 0.1107 68 H34 -2.8344 -11.5109 -3.4017 H 1 <0> 0.0611 69 H35 -2.3949 -12.5559 -4.7739 H 1 <0> 0.0591 70 H36 -1.6930 -10.9260 -4.6360 H 1 <0> 0.0654 71 H37 -1.4964 -8.0023 -6.3769 H 1 <0> 0.3762 72 H38 -6.1274 -6.3301 -5.1522 H 1 <0> 0.0680 73 H39 -6.0497 -8.0999 -4.9791 H 1 <0> 0.0647 74 H40 -6.6954 -7.1035 -3.6530 H 1 <0> 0.0625 75 H41 -5.4206 -3.9330 -3.1070 H 1 <0> 0.3756 76 H42 0.0273 -0.0433 -2.0276 H 1 <0> 0.4299 @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 6 1 10 3 76 1 11 4 5 1 12 4 44 1 13 4 45 1 14 5 46 1 15 5 47 1 16 5 48 1 17 6 7 1 18 6 49 1 19 6 50 1 20 7 8 2 21 7 9 1 22 9 10 1 23 10 11 1 24 10 51 1 25 10 52 1 26 11 12 2 27 11 13 1 28 13 18 1 29 13 14 1 30 13 38 1 31 14 15 1 32 14 53 1 33 14 54 1 34 15 16 1 35 15 55 1 36 15 56 1 37 16 17 1 38 16 24 1 39 16 18 1 40 18 19 1 41 18 37 1 42 19 20 1 43 19 57 1 44 19 58 1 45 20 21 1 46 20 22 1 47 20 36 1 48 22 23 1 49 22 34 1 50 22 24 1 51 24 25 1 52 24 26 1 53 26 27 1 54 26 59 1 55 26 60 1 56 27 28 1 57 27 61 1 58 27 62 1 59 28 34 1 60 28 29 2 61 29 30 1 62 29 63 1 63 30 31 2 64 30 32 1 65 32 33 1 66 32 64 1 67 32 65 1 68 33 34 1 69 33 66 1 70 33 67 1 71 34 35 1 72 35 68 1 73 35 69 1 74 35 70 1 75 36 71 1 76 37 72 1 77 37 73 1 78 37 74 1 79 38 75 1 @MOLECULE ZINC04165550 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0498 1.5025 -0.0700 C.3 1 <0> -0.0087 2 C2 1.3977 1.9887 -0.1695 C.3 1 <0> 0.0603 3 H1 1.8660 1.5587 -1.0549 H 1 <0> 0.0889 4 C3 2.1654 1.5481 1.0801 C.3 1 <0> 0.0235 5 H2 3.2108 1.8429 0.9885 H 1 <0> 0.0911 6 C4 2.0725 0.0254 1.2139 C.3 1 <0> 0.1145 7 H3 2.5549 -0.4453 0.3573 H 1 <0> 0.1009 8 C5 0.6000 -0.3880 1.2622 C.3 1 <0> 0.0359 9 H4 0.1187 0.0831 2.1193 H 1 <0> 0.1614 10 N1 -0.0723 0.0382 0.0289 N.4 1 <0> -0.3687 11 C6 -1.4650 -0.4286 0.0457 C.3 1 <0> -0.0084 12 C7 -2.1303 -0.0967 -1.2914 C.3 1 <0> 0.0458 13 O1 -1.4959 -0.8373 -2.3360 O.3 1 <0> -0.5776 14 C8 0.5021 -1.9090 1.3954 C.3 1 <0> 0.0552 15 O2 1.2038 -2.5279 0.3153 O.3 1 <0> -0.5773 16 O3 2.7249 -0.3887 2.4160 O.3 1 <0> -0.5337 17 O4 1.5941 2.1666 2.2347 O.3 1 <0> -0.5437 18 O5 1.4168 3.4144 -0.2645 O.3 1 <0> -0.5430 19 H5 -0.5172 1.9333 0.8154 H 1 <0> 0.1440 20 H6 -0.5993 1.8147 -0.9581 H 1 <0> 0.1422 21 H7 -1.4848 -1.5070 0.2036 H 1 <0> 0.1447 22 H8 -2.0046 0.0667 0.8529 H 1 <0> 0.1460 23 H9 -3.1866 -0.3623 -1.2475 H 1 <0> 0.0988 24 H10 -2.0320 0.9703 -1.4912 H 1 <0> 0.0726 25 H11 -1.8674 -0.6759 -3.2141 H 1 <0> 0.4091 26 H12 0.9445 -2.2201 2.3418 H 1 <0> 0.1034 27 H13 -0.5453 -2.2095 1.3678 H 1 <0> 0.0745 28 H14 1.1836 -3.4945 0.3357 H 1 <0> 0.4095 29 H15 3.6627 -0.1558 2.4548 H 1 <0> 0.4032 30 H16 1.6146 3.1331 2.2140 H 1 <0> 0.3959 31 H17 2.3044 3.7923 -0.3307 H 1 <0> 0.4051 32 H18 0.4039 -0.3590 -0.7670 H 1 <0> 0.4348 @BOND 1 1 10 1 2 1 2 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 32 1 19 11 12 1 20 11 21 1 21 11 22 1 22 12 13 1 23 12 23 1 24 12 24 1 25 13 25 1 26 14 15 1 27 14 26 1 28 14 27 1 29 15 28 1 30 16 29 1 31 17 30 1 32 18 31 1 @MOLECULE ZINC38664624 76 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.4117 -2.1263 3.9499 C.3 1 <0> -0.1823 2 C2 1.1043 -2.9712 2.7118 C.3 1 <0> -0.0260 3 N1 0.9424 -2.0915 1.5466 N.4 1 <0> -0.3771 4 C3 2.2261 -1.4479 1.2368 C.3 1 <0> -0.0144 5 C4 2.0255 -0.4212 0.1203 C.3 1 <0> -0.1926 6 C5 0.5012 -2.8849 0.3916 C.3 1 <0> -0.0055 7 C6 -0.8714 -3.4451 0.6620 C.2 1 <0> 0.4547 8 O1 -1.4253 -3.2079 1.7093 O.2 1 <0> -0.4871 9 O2 -1.4787 -4.2077 -0.2607 O.3 1 <0> -0.3140 10 C7 -2.7788 -4.7053 0.0624 C.3 1 <0> 0.0154 11 C8 -3.2986 -5.5341 -1.0839 C.2 1 <0> 0.3417 12 O3 -2.6253 -5.6833 -2.0751 O.2 1 <0> -0.4052 13 C9 -4.6558 -6.1753 -0.9932 C.3 1 <0> 0.1012 14 C10 -5.1853 -6.5231 -2.4084 C.3 1 <0> -0.1490 15 C11 -5.5632 -8.0314 -2.3749 C.3 1 <0> -0.1159 16 C12 -5.7642 -8.2777 -0.8701 C.3 1 <0> -0.0728 17 H1 -6.6863 -7.7564 -0.5599 H 1 <0> 0.0865 18 C13 -4.5508 -7.5348 -0.2768 C.3 1 <0> -0.0305 19 C14 -4.6287 -7.4808 1.2289 C.3 1 <0> -0.1443 20 C15 -5.5124 -8.6376 1.7536 C.3 1 <0> 0.1246 21 H2 -6.5639 -8.3652 1.6005 H 1 <0> 0.0583 22 C16 -5.1941 -9.8864 0.9508 C.3 1 <0> -0.0574 23 H3 -4.1014 -9.9299 0.8108 H 1 <0> 0.0776 24 C17 -5.8530 -9.7072 -0.4315 C.3 1 <0> -0.0820 25 H4 -6.9383 -9.8943 -0.3146 H 1 <0> 0.0766 26 C18 -5.3629 -10.7465 -1.4200 C.3 1 <0> -0.1069 27 C19 -5.8271 -12.1246 -0.8994 C.3 1 <0> -0.1012 28 C20 -5.2357 -12.2720 0.4928 C.2 1 <0> -0.0328 29 C21 -4.4335 -13.3050 0.7187 C.2 1 <0> -0.2376 30 C22 -3.7637 -13.4562 2.0149 C.2 1 <0> 0.3861 31 O4 -3.3127 -14.5112 2.4009 O.2 1 <0> -0.4521 32 C23 -3.6370 -12.1793 2.8289 C.3 1 <0> -0.1655 33 C24 -5.0294 -11.5538 2.8909 C.3 1 <0> -0.1083 34 C25 -5.5930 -11.2289 1.5289 C.3 1 <0> -0.0065 35 C26 -7.1125 -11.2689 1.7013 C.3 1 <0> -0.1522 36 O5 -5.2710 -8.7867 3.1473 O.3 1 <0> -0.5551 37 C27 -3.2264 -8.1677 -0.7157 C.3 1 <0> -0.1613 38 O6 -5.5766 -5.3252 -0.3157 O.3 1 <0> -0.5334 39 H5 2.3810 -1.6429 3.8283 H 1 <0> 0.0809 40 H6 0.6396 -1.3667 4.0722 H 1 <0> 0.0815 41 H7 1.4334 -2.7675 4.8310 H 1 <0> 0.1081 42 H8 1.9258 -3.6647 2.5322 H 1 <0> 0.1312 43 H9 0.1840 -3.5323 2.8742 H 1 <0> 0.1408 44 H10 2.6055 -0.9468 2.1273 H 1 <0> 0.1413 45 H11 2.9420 -2.2028 0.9119 H 1 <0> 0.1355 46 H12 2.9543 0.1259 -0.0413 H 1 <0> 0.1119 47 H13 1.7415 -0.9343 -0.7984 H 1 <0> 0.0813 48 H14 1.2379 0.2763 0.4053 H 1 <0> 0.0820 49 H15 0.4665 -2.2498 -0.4935 H 1 <0> 0.1757 50 H16 1.2013 -3.7034 0.2243 H 1 <0> 0.1751 51 H17 -2.7192 -5.3221 0.9591 H 1 <0> 0.1153 52 H18 -3.4539 -3.8684 0.2412 H 1 <0> 0.1163 53 H19 -6.0653 -5.9239 -2.6344 H 1 <0> 0.0849 54 H20 -4.4075 -6.3515 -3.1505 H 1 <0> 0.0889 55 H21 -6.4998 -8.1949 -2.9125 H 1 <0> 0.0762 56 H22 -4.7747 -8.6462 -2.7897 H 1 <0> 0.0808 57 H23 -3.6254 -7.5817 1.6546 H 1 <0> 0.0700 58 H24 -5.0539 -6.5313 1.5582 H 1 <0> 0.0835 59 H25 -5.8009 -10.5688 -2.4003 H 1 <0> 0.0787 60 H26 -4.2786 -10.7334 -1.4829 H 1 <0> 0.0693 61 H27 -6.9086 -12.1650 -0.8690 H 1 <0> 0.0870 62 H28 -5.4364 -12.9055 -1.5497 H 1 <0> 0.0800 63 H29 -4.2727 -14.0418 -0.0599 H 1 <0> 0.1339 64 H30 -3.2884 -12.4134 3.8333 H 1 <0> 0.0905 65 H31 -2.9440 -11.4960 2.3403 H 1 <0> 0.0932 66 H32 -5.7011 -12.3057 3.3409 H 1 <0> 0.0593 67 H33 -5.0188 -10.7081 3.5491 H 1 <0> 0.1110 68 H34 -7.5919 -11.1301 0.7322 H 1 <0> 0.0622 69 H35 -7.4058 -12.2328 2.1170 H 1 <0> 0.0595 70 H36 -7.4225 -10.4721 2.3774 H 1 <0> 0.0667 71 H37 -5.4755 -7.9983 3.6685 H 1 <0> 0.3781 72 H38 -2.3958 -7.5760 -0.3310 H 1 <0> 0.0492 73 H39 -3.1614 -9.1828 -0.3240 H 1 <0> 0.0796 74 H40 -3.1797 -8.1947 -1.8044 H 1 <0> 0.0736 75 H41 -5.7008 -4.4641 -0.7378 H 1 <0> 0.3833 76 H42 0.2526 -1.3844 1.7522 H 1 <0> 0.4296 @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 6 1 10 3 76 1 11 4 5 1 12 4 44 1 13 4 45 1 14 5 46 1 15 5 47 1 16 5 48 1 17 6 7 1 18 6 49 1 19 6 50 1 20 7 8 2 21 7 9 1 22 9 10 1 23 10 11 1 24 10 51 1 25 10 52 1 26 11 12 2 27 11 13 1 28 13 18 1 29 13 14 1 30 13 38 1 31 14 15 1 32 14 53 1 33 14 54 1 34 15 16 1 35 15 55 1 36 15 56 1 37 16 17 1 38 16 24 1 39 16 18 1 40 18 19 1 41 18 37 1 42 19 20 1 43 19 57 1 44 19 58 1 45 20 21 1 46 20 22 1 47 20 36 1 48 22 23 1 49 22 34 1 50 22 24 1 51 24 25 1 52 24 26 1 53 26 27 1 54 26 59 1 55 26 60 1 56 27 28 1 57 27 61 1 58 27 62 1 59 28 34 1 60 28 29 2 61 29 30 1 62 29 63 1 63 30 31 2 64 30 32 1 65 32 33 1 66 32 64 1 67 32 65 1 68 33 34 1 69 33 66 1 70 33 67 1 71 34 35 1 72 35 68 1 73 35 69 1 74 35 70 1 75 36 71 1 76 37 72 1 77 37 73 1 78 37 74 1 79 38 75 1 @MOLECULE ZINC38664625 76 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.4521 -0.5892 -6.0810 C.3 1 <0> -0.1828 2 C2 0.9541 -1.3809 -4.8702 C.3 1 <0> -0.0261 3 N1 1.8531 -2.5163 -4.6241 N.4 1 <0> -0.3767 4 C3 3.1768 -2.0163 -4.2295 C.3 1 <0> -0.0149 5 C4 4.1494 -3.1908 -4.1053 C.3 1 <0> -0.1931 6 C5 1.3040 -3.3512 -3.5472 C.3 1 <0> -0.0074 7 C6 0.0034 -3.9632 -3.9996 C.2 1 <0> 0.4544 8 O1 -0.4225 -3.7281 -5.1056 O.2 1 <0> -0.4849 9 O2 -0.6820 -4.7696 -3.1739 O.3 1 <0> -0.3121 10 C7 -1.9068 -5.3148 -3.6684 C.3 1 <0> 0.0030 11 C8 -2.5311 -6.1882 -2.6108 C.2 1 <0> 0.3431 12 O3 -1.9836 -6.3292 -1.5437 O.2 1 <0> -0.3984 13 C9 -3.8385 -6.8857 -2.8848 C.3 1 <0> 0.1077 14 C10 -4.5471 -7.2278 -1.5583 C.3 1 <0> -0.1474 15 C11 -4.6789 -8.7660 -1.5166 C.3 1 <0> -0.1207 16 C12 -3.5334 -9.2637 -2.4477 C.3 1 <0> -0.0809 17 H1 -3.7041 -10.2781 -2.8082 H 1 <0> 0.0978 18 C13 -3.5859 -8.2280 -3.5837 C.3 1 <0> -0.0317 19 C14 -2.3320 -8.2178 -4.4282 C.3 1 <0> -0.1569 20 C15 -1.0904 -8.0310 -3.5584 C.3 1 <0> 0.0607 21 H2 -1.1598 -7.0856 -3.0203 H 1 <0> 0.0877 22 C16 -1.0141 -9.1897 -2.5557 C.3 1 <0> -0.0553 23 H3 -0.9831 -10.1380 -3.0923 H 1 <0> 0.0814 24 C17 -2.2375 -9.1521 -1.6387 C.3 1 <0> -0.0978 25 H4 -2.2369 -8.2131 -1.0851 H 1 <0> 0.1056 26 C18 -2.1880 -10.3182 -0.6443 C.3 1 <0> -0.1125 27 C19 -0.9768 -10.1509 0.2745 C.3 1 <0> -0.0980 28 C20 0.2694 -10.0304 -0.5836 C.2 1 <0> -0.0285 29 C21 1.3124 -10.8009 -0.2768 C.2 1 <0> -0.2377 30 C22 2.5467 -10.7118 -1.0648 C.2 1 <0> 0.3851 31 O4 3.3570 -11.6145 -1.0870 O.2 1 <0> -0.4539 32 C23 2.7562 -9.4314 -1.8497 C.3 1 <0> -0.1680 33 C24 1.4724 -9.1592 -2.6324 C.3 1 <0> -0.0983 34 C25 0.2682 -9.0216 -1.7291 C.3 1 <0> -0.0181 35 C26 0.2681 -7.6079 -1.1439 C.3 1 <0> -0.1414 36 O5 0.0767 -8.0286 -4.3830 O.3 1 <0> -0.5427 37 C27 -4.7747 -8.5468 -4.4925 C.3 1 <0> -0.1349 38 O6 -4.6773 -6.0589 -3.6942 O.3 1 <0> -0.5328 39 H5 2.4148 -0.1347 -5.8470 H 1 <0> 0.0813 40 H6 1.5645 -1.2602 -6.9326 H 1 <0> 0.0818 41 H7 0.7318 0.1913 -6.3261 H 1 <0> 0.1080 42 H8 0.9388 -0.7330 -3.9938 H 1 <0> 0.1310 43 H9 -0.0524 -1.7503 -5.0666 H 1 <0> 0.1410 44 H10 3.5421 -1.3202 -4.9846 H 1 <0> 0.1416 45 H11 3.1007 -1.5045 -3.2701 H 1 <0> 0.1355 46 H12 5.1532 -2.8124 -3.9123 H 1 <0> 0.1121 47 H13 3.8391 -3.8340 -3.2819 H 1 <0> 0.0818 48 H14 4.1489 -3.7626 -5.0332 H 1 <0> 0.0827 49 H15 2.0128 -4.1427 -3.3038 H 1 <0> 0.1769 50 H16 1.1286 -2.7364 -2.6644 H 1 <0> 0.1755 51 H17 -2.5903 -4.5038 -3.9198 H 1 <0> 0.1159 52 H18 -1.7061 -5.9101 -4.5592 H 1 <0> 0.1164 53 H19 -3.9498 -6.8808 -0.7151 H 1 <0> 0.0879 54 H20 -5.5346 -6.7671 -1.5322 H 1 <0> 0.0874 55 H21 -4.5343 -9.1351 -0.5012 H 1 <0> 0.0808 56 H22 -5.6491 -9.0776 -1.9035 H 1 <0> 0.0772 57 H23 -2.2541 -9.1631 -4.9654 H 1 <0> 0.0923 58 H24 -2.3914 -7.4014 -5.1480 H 1 <0> 0.0710 59 H25 -3.0995 -10.3253 -0.0467 H 1 <0> 0.0771 60 H26 -2.1033 -11.2579 -1.1900 H 1 <0> 0.0681 61 H27 -1.0955 -9.2496 0.8759 H 1 <0> 0.0846 62 H28 -0.8895 -11.0200 0.9265 H 1 <0> 0.0804 63 H29 1.2490 -11.4911 0.5514 H 1 <0> 0.1352 64 H30 2.9553 -8.6061 -1.1660 H 1 <0> 0.0942 65 H31 3.5918 -9.5521 -2.5392 H 1 <0> 0.0896 66 H32 1.5840 -8.2262 -3.1849 H 1 <0> 0.0958 67 H33 1.3082 -9.9721 -3.3398 H 1 <0> 0.0673 68 H34 -0.5767 -7.4961 -0.4642 H 1 <0> 0.0731 69 H35 1.1972 -7.4401 -0.5993 H 1 <0> 0.0519 70 H36 0.1836 -6.8805 -1.9512 H 1 <0> 0.0648 71 H37 0.0872 -7.3265 -5.0478 H 1 <0> 0.3604 72 H38 -4.8681 -7.7722 -5.2537 H 1 <0> 0.0691 73 H39 -4.6156 -9.5118 -4.9738 H 1 <0> 0.0606 74 H40 -5.6872 -8.5836 -3.8976 H 1 <0> 0.0659 75 H41 -4.8856 -5.2021 -3.2974 H 1 <0> 0.3814 76 H42 1.9385 -3.0663 -5.4657 H 1 <0> 0.4298 @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 6 1 10 3 76 1 11 4 5 1 12 4 44 1 13 4 45 1 14 5 46 1 15 5 47 1 16 5 48 1 17 6 7 1 18 6 49 1 19 6 50 1 20 7 8 2 21 7 9 1 22 9 10 1 23 10 11 1 24 10 51 1 25 10 52 1 26 11 12 2 27 11 13 1 28 13 18 1 29 13 14 1 30 13 38 1 31 14 15 1 32 14 53 1 33 14 54 1 34 15 16 1 35 15 55 1 36 15 56 1 37 16 17 1 38 16 24 1 39 16 18 1 40 18 19 1 41 18 37 1 42 19 20 1 43 19 57 1 44 19 58 1 45 20 21 1 46 20 22 1 47 20 36 1 48 22 23 1 49 22 34 1 50 22 24 1 51 24 25 1 52 24 26 1 53 26 27 1 54 26 59 1 55 26 60 1 56 27 28 1 57 27 61 1 58 27 62 1 59 28 34 1 60 28 29 2 61 29 30 1 62 29 63 1 63 30 31 2 64 30 32 1 65 32 33 1 66 32 64 1 67 32 65 1 68 33 34 1 69 33 66 1 70 33 67 1 71 34 35 1 72 35 68 1 73 35 69 1 74 35 70 1 75 36 71 1 76 37 72 1 77 37 73 1 78 37 74 1 79 38 75 1 @MOLECULE ZINC38664626 76 79 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.3431 -2.0143 4.2443 C.3 1 <0> -0.1824 2 C2 1.0786 -2.8430 2.9856 C.3 1 <0> -0.0258 3 N1 0.9643 -1.9489 1.8257 N.4 1 <0> -0.3770 4 C3 2.2615 -1.3080 1.5718 C.3 1 <0> -0.0146 5 C4 2.1074 -0.2670 0.4611 C.3 1 <0> -0.1926 6 C5 0.5630 -2.7264 0.6457 C.3 1 <0> -0.0057 7 C6 -0.8212 -3.2831 0.8580 C.2 1 <0> 0.4549 8 O1 -1.4128 -3.0554 1.8866 O.2 1 <0> -0.4871 9 O2 -1.3970 -4.0318 -0.0958 O.3 1 <0> -0.3141 10 C7 -2.7105 -4.5267 0.1726 C.3 1 <0> 0.0149 11 C8 -3.1908 -5.3393 -1.0021 C.2 1 <0> 0.3413 12 O3 -2.4816 -5.4802 -1.9693 O.2 1 <0> -0.4051 13 C9 -4.5562 -5.9763 -0.9697 C.3 1 <0> 0.1079 14 C10 -5.0443 -6.2612 -2.4048 C.3 1 <0> -0.1464 15 C11 -5.2567 -7.7881 -2.4999 C.3 1 <0> -0.1231 16 C12 -5.4976 -8.2235 -1.0237 C.3 1 <0> -0.0751 17 H1 -5.3099 -9.2861 -0.8695 H 1 <0> 0.0938 18 C13 -4.4872 -7.3408 -0.2716 C.3 1 <0> -0.0315 19 C14 -4.7731 -7.2518 1.2103 C.3 1 <0> -0.1302 20 C15 -6.2091 -6.7962 1.4621 C.3 1 <0> 0.0925 21 H2 -6.3653 -5.8148 1.0144 H 1 <0> 0.1143 22 C16 -7.1658 -7.8115 0.8234 C.3 1 <0> -0.0577 23 H3 -6.9846 -8.8010 1.2432 H 1 <0> 0.0744 24 C17 -6.9428 -7.8409 -0.6895 C.3 1 <0> -0.0730 25 H4 -7.1592 -6.8542 -1.0990 H 1 <0> 0.0886 26 C18 -7.8764 -8.8680 -1.3408 C.3 1 <0> -0.1158 27 C19 -9.3287 -8.4301 -1.1451 C.3 1 <0> -0.0968 28 C20 -9.5800 -8.2355 0.3390 C.2 1 <0> -0.0309 29 C21 -10.6576 -8.8137 0.8681 C.2 1 <0> -0.2373 30 C22 -10.9550 -8.6436 2.2946 C.2 1 <0> 0.3856 31 O4 -11.6652 -9.4218 2.8963 O.2 1 <0> -0.4570 32 C23 -10.3274 -7.4438 2.9773 C.3 1 <0> -0.1694 33 C24 -8.8402 -7.4439 2.6260 C.3 1 <0> -0.1000 34 C25 -8.6033 -7.3734 1.1346 C.3 1 <0> -0.0159 35 C26 -8.7565 -5.9163 0.6940 C.3 1 <0> -0.1427 36 O5 -6.4498 -6.7252 2.8689 O.3 1 <0> -0.5572 37 C27 -3.0844 -7.9231 -0.4561 C.3 1 <0> -0.1591 38 O6 -5.4815 -5.1229 -0.2933 O.3 1 <0> -0.5255 39 H5 2.3183 -1.5339 4.1647 H 1 <0> 0.0810 40 H6 0.5702 -1.2527 4.3469 H 1 <0> 0.0817 41 H7 1.3294 -2.6660 5.1179 H 1 <0> 0.1081 42 H8 1.9032 -3.5384 2.8285 H 1 <0> 0.1310 43 H9 0.1504 -3.4015 3.1067 H 1 <0> 0.1407 44 H10 2.6097 -0.8194 2.4819 H 1 <0> 0.1414 45 H11 2.9857 -2.0625 1.2646 H 1 <0> 0.1356 46 H12 3.0441 0.2771 0.3406 H 1 <0> 0.1120 47 H13 1.8552 -0.7678 -0.4736 H 1 <0> 0.0813 48 H14 1.3130 0.4311 0.7252 H 1 <0> 0.0821 49 H15 0.5643 -2.0808 -0.2325 H 1 <0> 0.1758 50 H16 1.2652 -3.5464 0.4949 H 1 <0> 0.1751 51 H17 -2.6872 -5.1543 1.0635 H 1 <0> 0.1147 52 H18 -3.3881 -3.6887 0.3361 H 1 <0> 0.1170 53 H19 -5.9840 -5.7408 -2.5903 H 1 <0> 0.0873 54 H20 -4.2915 -5.9428 -3.1259 H 1 <0> 0.0862 55 H21 -6.1285 -8.0157 -3.1132 H 1 <0> 0.0815 56 H22 -4.3675 -8.2738 -2.9018 H 1 <0> 0.0729 57 H23 -4.6234 -8.2318 1.6635 H 1 <0> 0.0742 58 H24 -4.0859 -6.5387 1.6655 H 1 <0> 0.0574 59 H25 -7.6571 -8.9344 -2.4065 H 1 <0> 0.0742 60 H26 -7.7249 -9.8426 -0.8768 H 1 <0> 0.0674 61 H27 -9.5020 -7.4916 -1.6717 H 1 <0> 0.0833 62 H28 -9.9979 -9.1987 -1.5318 H 1 <0> 0.0786 63 H29 -11.3121 -9.4070 0.2469 H 1 <0> 0.1332 64 H30 -10.7932 -6.5267 2.6167 H 1 <0> 0.0961 65 H31 -10.4530 -7.5243 4.0571 H 1 <0> 0.0904 66 H32 -8.3675 -6.5735 3.0809 H 1 <0> 0.1034 67 H33 -8.3802 -8.3469 3.0274 H 1 <0> 0.0654 68 H34 -8.5612 -5.8377 -0.3755 H 1 <0> 0.0592 69 H35 -9.7712 -5.5779 0.9039 H 1 <0> 0.0552 70 H36 -8.0462 -5.2951 1.2396 H 1 <0> 0.0696 71 H37 -5.8700 -6.1085 3.3365 H 1 <0> 0.3681 72 H38 -2.3618 -7.3066 0.0785 H 1 <0> 0.0489 73 H39 -3.0579 -8.9388 -0.0615 H 1 <0> 0.0759 74 H40 -2.8342 -7.9388 -1.5169 H 1 <0> 0.0716 75 H41 -5.5803 -4.2503 -0.6982 H 1 <0> 0.3735 76 H42 0.2705 -1.2409 2.0139 H 1 <0> 0.4296 @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 6 1 10 3 76 1 11 4 5 1 12 4 44 1 13 4 45 1 14 5 46 1 15 5 47 1 16 5 48 1 17 6 7 1 18 6 49 1 19 6 50 1 20 7 8 2 21 7 9 1 22 9 10 1 23 10 11 1 24 10 51 1 25 10 52 1 26 11 12 2 27 11 13 1 28 13 18 1 29 13 14 1 30 13 38 1 31 14 15 1 32 14 53 1 33 14 54 1 34 15 16 1 35 15 55 1 36 15 56 1 37 16 17 1 38 16 24 1 39 16 18 1 40 18 19 1 41 18 37 1 42 19 20 1 43 19 57 1 44 19 58 1 45 20 21 1 46 20 22 1 47 20 36 1 48 22 23 1 49 22 34 1 50 22 24 1 51 24 25 1 52 24 26 1 53 26 27 1 54 26 59 1 55 26 60 1 56 27 28 1 57 27 61 1 58 27 62 1 59 28 34 1 60 28 29 2 61 29 30 1 62 29 63 1 63 30 31 2 64 30 32 1 65 32 33 1 66 32 64 1 67 32 65 1 68 33 34 1 69 33 66 1 70 33 67 1 71 34 35 1 72 35 68 1 73 35 69 1 74 35 70 1 75 36 71 1 76 37 72 1 77 37 73 1 78 37 74 1 79 38 75 1 @MOLECULE ZINC19632644 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0161 1.3371 0.0094 C.2 1 <0> -0.0737 2 C2 1.2587 1.7711 -0.0004 C.2 1 <0> 0.1498 3 N1 2.0558 0.6583 -0.0140 N.pl3 1 <0> -0.3745 4 C3 1.2397 -0.4176 -0.0120 C.cat 1 <0> 0.2406 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.4786 6 C4 3.5206 0.6384 -0.0281 C.3 1 <0> 0.0924 7 C5 4.0443 0.6237 1.4094 C.3 1 <0> -1.0263 8 O1 3.5585 -0.5400 2.0814 O.3 1 <0> -0.4899 9 P1 3.4652 2.1157 2.2823 P.3 1 <0> 2.1813 10 O2 3.9977 3.3916 1.5455 O.2 1 <0> -1.1524 11 O3 1.8988 2.1370 2.2974 O.3 1 <0> -1.1434 12 O4 4.0015 2.1007 3.7543 O.3 1 <0> -1.1336 13 P2 5.8670 0.5990 1.3918 P.3 1 <0> 2.2548 14 O5 6.3958 0.5842 2.8434 O.2 1 <0> -1.0648 15 O6 6.3578 -0.6655 0.6520 O.3 1 <0> -1.1160 16 O7 6.4143 1.9101 0.6346 O.3 1 <0> -0.8803 17 H1 -0.8984 1.9597 0.0252 H 1 <0> 0.2014 18 H2 1.5887 2.7994 0.0016 H 1 <0> 0.2106 19 H3 1.5585 -1.4495 -0.0206 H 1 <0> 0.2318 20 H4 3.8668 -0.2536 -0.5501 H 1 <0> 0.0931 21 H5 3.8911 1.5261 -0.5408 H 1 <0> 0.1169 22 H6 3.8286 -1.3728 1.6708 H 1 <0> 0.3234 23 H7 7.3787 1.9634 0.5875 H 1 <0> 0.3974 24 H8 -0.7811 -0.5763 0.0069 H 1 <0> 0.4400 @BOND 1 1 5 1 2 1 2 2 3 1 17 1 4 2 3 1 5 2 18 1 6 3 4 1 7 3 6 1 8 4 5 2 9 4 19 1 10 5 24 1 11 6 7 1 12 6 20 1 13 6 21 1 14 7 8 1 15 7 9 1 16 7 13 1 17 8 22 1 18 9 10 2 19 9 11 1 20 9 12 1 21 13 14 2 22 13 15 1 23 13 16 1 24 16 23 1 @MOLECULE ZINC04428529 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.2392 0.7499 0.4410 C.3 1 <0> -0.2078 2 C2 -0.0087 -0.0029 0.0050 C.2 1 <0> 0.3654 3 O1 0.9751 -0.0090 0.7053 O.2 1 <0> -0.4551 4 C3 -0.0058 -0.7480 -1.3049 C.3 1 <0> -0.1327 5 H1 -0.5977 -0.2105 -2.0458 H 1 <0> 0.0974 6 C4 1.4457 -0.9366 -1.8119 C.3 1 <0> -0.1187 7 C5 1.6563 -2.4663 -1.9781 C.3 1 <0> -0.1151 8 C6 0.2281 -2.9912 -2.1642 C.3 1 <0> -0.0797 9 H2 -0.1306 -2.7676 -3.1689 H 1 <0> 0.0777 10 C7 -0.5545 -2.1579 -1.1120 C.3 1 <0> -0.0484 11 C8 -2.0320 -2.3534 -1.3936 C.3 1 <0> -0.1050 12 C9 -2.3501 -3.8348 -1.1371 C.3 1 <0> -0.1221 13 C10 -1.4869 -4.7552 -1.9953 C.3 1 <0> -0.0680 14 H3 -1.7516 -4.6145 -3.0433 H 1 <0> 0.0704 15 C11 0.0186 -4.4599 -1.8439 C.3 1 <0> -0.0776 16 H4 0.3295 -4.6658 -0.8196 H 1 <0> 0.0863 17 C12 0.8130 -5.3228 -2.8288 C.3 1 <0> -0.1117 18 C13 0.6504 -6.7960 -2.4488 C.3 1 <0> -0.0977 19 C14 -0.8298 -7.1283 -2.4005 C.2 1 <0> -0.0206 20 C15 -1.2396 -8.2240 -3.0392 C.2 1 <0> -0.2434 21 C16 -2.6565 -8.6023 -3.0133 C.2 1 <0> 0.3882 22 O2 -3.1376 -9.3339 -3.8531 O.2 1 <0> -0.4580 23 C17 -3.4884 -8.0313 -1.8815 C.3 1 <0> -0.1669 24 C18 -3.2210 -6.5276 -1.8316 C.3 1 <0> -0.1070 25 C19 -1.7621 -6.2120 -1.6023 C.3 1 <0> -0.0240 26 C20 -1.4650 -6.3615 -0.1089 C.3 1 <0> -0.1492 27 C21 -0.2210 -2.6561 0.2956 C.3 1 <0> -0.1569 28 H5 -1.1905 1.7730 0.0682 H 1 <0> 0.0955 29 H6 -2.1263 0.2591 0.0405 H 1 <0> 0.0849 30 H7 -1.2910 0.7620 1.5297 H 1 <0> 0.0839 31 H8 1.5753 -0.4347 -2.7707 H 1 <0> 0.0675 32 H9 2.1514 -0.5389 -1.0825 H 1 <0> 0.0789 33 H10 2.2629 -2.6787 -2.8585 H 1 <0> 0.0676 34 H11 2.1103 -2.8926 -1.0836 H 1 <0> 0.0698 35 H12 -2.6233 -1.7258 -0.7269 H 1 <0> 0.0664 36 H13 -2.2487 -2.1014 -2.4317 H 1 <0> 0.0681 37 H14 -2.1723 -4.0596 -0.0855 H 1 <0> 0.0749 38 H15 -3.4001 -4.0175 -1.3655 H 1 <0> 0.0667 39 H16 0.4362 -5.1633 -3.8390 H 1 <0> 0.0659 40 H17 1.8672 -5.0493 -2.7846 H 1 <0> 0.0725 41 H18 1.1411 -7.4219 -3.1942 H 1 <0> 0.0771 42 H19 1.0965 -6.9723 -1.4700 H 1 <0> 0.0840 43 H20 -0.5280 -8.8335 -3.5765 H 1 <0> 0.1337 44 H21 -4.5463 -8.2134 -2.0707 H 1 <0> 0.0925 45 H22 -3.1954 -8.4912 -0.9377 H 1 <0> 0.0997 46 H23 -3.5543 -6.0762 -2.7661 H 1 <0> 0.0701 47 H24 -3.7865 -6.0933 -1.0071 H 1 <0> 0.0811 48 H25 -2.1090 -5.6899 0.4587 H 1 <0> 0.0703 49 H26 -1.6529 -7.3905 0.1977 H 1 <0> 0.0586 50 H27 -0.4213 -6.1107 0.0807 H 1 <0> 0.0638 51 H28 -0.7594 -2.0571 1.0301 H 1 <0> 0.0512 52 H29 -0.5173 -3.7007 0.3910 H 1 <0> 0.0713 53 H30 0.8514 -2.5654 0.4685 H 1 <0> 0.0643 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 2 6 2 4 1 7 4 5 1 8 4 10 1 9 4 6 1 10 6 7 1 11 6 31 1 12 6 32 1 13 7 8 1 14 7 33 1 15 7 34 1 16 8 9 1 17 8 15 1 18 8 10 1 19 10 11 1 20 10 27 1 21 11 12 1 22 11 35 1 23 11 36 1 24 12 13 1 25 12 37 1 26 12 38 1 27 13 14 1 28 13 25 1 29 13 15 1 30 15 16 1 31 15 17 1 32 17 18 1 33 17 39 1 34 17 40 1 35 18 19 1 36 18 41 1 37 18 42 1 38 19 25 1 39 19 20 2 40 20 21 1 41 20 43 1 42 21 22 2 43 21 23 1 44 23 24 1 45 23 44 1 46 23 45 1 47 24 25 1 48 24 46 1 49 24 47 1 50 25 26 1 51 26 48 1 52 26 49 1 53 26 50 1 54 27 51 1 55 27 52 1 56 27 53 1 @MOLECULE ZINC14879992 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6051 1.4436 2.2506 C.3 1 <0> 0.1142 2 N1 -0.5224 0.0006 2.0112 N.pl3 1 <0> -0.6844 3 C2 -0.7228 -0.9382 3.1179 C.3 1 <0> 0.1155 4 C3 -0.2520 -0.4810 0.7253 C.ar 1 <0> 0.1491 5 C4 1.0635 -0.6971 0.3271 C.ar 1 <0> -0.0777 6 C5 1.3405 -1.1689 -0.9401 C.ar 1 <0> -0.1552 7 C6 0.3057 -1.4373 -1.8243 C.ar 1 <0> 0.1620 8 C7 -1.0196 -1.2347 -1.4257 C.ar 1 <0> -0.1816 9 C8 -1.2942 -0.7468 -0.1462 C.ar 1 <0> -0.0300 10 C9 -2.7162 -0.4859 0.2746 C.3 1 <0> -0.0742 11 C10 -3.6475 -1.5309 -0.3361 C.3 1 <0> -0.0245 12 H1 -3.4048 -2.5109 0.0749 H 1 <0> 0.0932 13 C11 -5.0998 -1.1870 0.0063 C.3 1 <0> -0.1119 14 C12 -6.0077 -2.1201 -0.7899 C.3 1 <0> -0.0828 15 H2 -5.6355 -3.1377 -0.6712 H 1 <0> 0.1068 16 C13 -7.4395 -2.0798 -0.2927 C.3 1 <0> 0.0382 17 H3 -7.4391 -2.1693 0.7936 H 1 <0> 0.1457 18 C14 -8.1383 -0.8099 -0.6757 C.2 1 <0> 0.3029 19 C15 -7.7040 -0.0181 -1.7094 C.2 1 <0> -0.4777 20 C16 -6.5059 -0.3819 -2.4646 C.2 1 <0> 0.3817 21 O1 -5.9934 0.4093 -3.2291 O.2 1 <0> -0.4733 22 C17 -5.9280 -1.7550 -2.2727 C.3 1 <0> 0.1006 23 C18 -4.4829 -1.6788 -2.6864 C.2 1 <0> 0.1542 24 C19 -3.4808 -1.5666 -1.8317 C.2 1 <0> -0.2239 25 C20 -2.1345 -1.5184 -2.3515 C.2 1 <0> 0.4280 26 O2 -1.9229 -1.7068 -3.5361 O.2 1 <0> -0.4133 27 O3 -4.2004 -1.7077 -4.0042 O.3 1 <0> -0.4439 28 O4 -6.6358 -2.7127 -3.0626 O.3 1 <0> -0.5546 29 C21 -8.4479 1.2023 -2.0595 C.2 1 <0> 0.5854 30 O5 -9.3868 1.5601 -1.3739 O.2 1 <0> -0.5503 31 N2 -8.0890 1.9237 -3.1399 N.am 1 <0> -0.8713 32 O6 -9.2252 -0.4350 0.0149 O.3 1 <0> -0.5638 33 N3 -8.1742 -3.2166 -0.8635 N.4 1 <0> -0.3713 34 C22 -7.5051 -4.4697 -0.4892 C.3 1 <0> -0.0493 35 C23 -9.5486 -3.2216 -0.3449 C.3 1 <0> -0.0514 36 O7 0.5787 -1.8949 -3.0731 O.3 1 <0> -0.4786 37 H4 0.3816 1.8255 2.5128 H 1 <0> 0.0358 38 H5 -0.9597 1.9418 1.3484 H 1 <0> 0.0554 39 H6 -1.2988 1.6369 3.0689 H 1 <0> 0.0607 40 H7 -0.9206 -0.3825 4.0345 H 1 <0> 0.0677 41 H8 -1.5707 -1.5861 2.8957 H 1 <0> 0.0401 42 H9 0.1738 -1.5445 3.2469 H 1 <0> 0.0407 43 H10 1.8724 -0.4942 1.0133 H 1 <0> 0.1313 44 H11 2.3644 -1.3290 -1.2440 H 1 <0> 0.1362 45 H12 -2.7854 -0.5317 1.3614 H 1 <0> 0.0945 46 H13 -3.0163 0.5063 -0.0626 H 1 <0> 0.0863 47 H14 -5.2701 -1.3297 1.0735 H 1 <0> 0.0965 48 H15 -5.3068 -0.1518 -0.2650 H 1 <0> 0.0907 49 H16 -4.5541 -2.4805 -4.4654 H 1 <0> 0.3881 50 H17 -6.6179 -2.5298 -4.0120 H 1 <0> 0.4044 51 H18 -7.2954 1.6820 -3.6427 H 1 <0> 0.4018 52 H19 -8.6242 2.6846 -3.4147 H 1 <0> 0.3861 53 H20 -7.3464 -4.4889 0.5890 H 1 <0> 0.1172 54 H21 -8.1286 -5.3153 -0.7798 H 1 <0> 0.1206 55 H22 -6.5440 -4.5348 -0.9992 H 1 <0> 0.1208 56 H23 -10.0938 -4.0651 -0.7684 H 1 <0> 0.1131 57 H24 -9.5268 -3.3115 0.7412 H 1 <0> 0.1170 58 H25 -10.0451 -2.2918 -0.6226 H 1 <0> 0.1411 59 H26 0.6202 -2.8588 -3.1384 H 1 <0> 0.3916 60 H27 -8.1944 -3.1334 -1.8689 H 1 <0> 0.4296 @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 3 40 1 8 3 41 1 9 3 42 1 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 43 1 14 6 7 ar 15 6 44 1 16 7 8 ar 17 7 36 1 18 8 25 1 19 8 9 ar 20 9 10 1 21 10 11 1 22 10 45 1 23 10 46 1 24 11 12 1 25 11 24 1 26 11 13 1 27 13 14 1 28 13 47 1 29 13 48 1 30 14 15 1 31 14 22 1 32 14 16 1 33 16 17 1 34 16 18 1 35 16 33 1 36 18 19 2 37 18 32 1 38 19 20 1 39 19 29 1 40 20 21 2 41 20 22 1 42 22 23 1 43 22 28 1 44 23 24 2 45 23 27 1 46 24 25 1 47 25 26 2 48 27 49 1 49 28 50 1 50 29 30 2 51 29 31 am 52 31 51 1 53 31 52 1 54 33 34 1 55 33 35 1 56 33 60 1 57 34 53 1 58 34 54 1 59 34 55 1 60 35 56 1 61 35 57 1 62 35 58 1 63 36 59 1 @MOLECULE ZINC38664631 38 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3542 0.7660 -1.1099 C.3 1 <0> -0.1284 2 C2 -0.5491 -0.3237 -0.4500 C.2 1 <0> -0.1201 3 C3 0.6071 -0.7249 -0.9941 C.2 1 <0> -0.0622 4 C4 1.1587 -0.0129 -2.1709 C.2 1 <0> -0.0624 5 C5 1.3435 -0.6684 -3.3241 C.2 1 <0> -0.1196 6 C6 0.8696 -2.0919 -3.4660 C.3 1 <0> -0.1312 7 C7 1.5062 1.4251 -2.0716 C.ar 1 <0> -0.0456 8 C8 2.5209 1.8408 -1.2105 C.ar 1 <0> -0.0901 9 C9 2.8419 3.1788 -1.1207 C.ar 1 <0> -0.1434 10 C10 2.1559 4.1117 -1.8868 C.ar 1 <0> 0.1044 11 C11 1.1449 3.7010 -2.7452 C.ar 1 <0> -0.1439 12 C12 0.8227 2.3638 -2.8434 C.ar 1 <0> -0.0911 13 O1 2.4743 5.4295 -1.7958 O.3 1 <0> -0.5002 14 C13 1.3351 -1.8815 -0.4190 C.ar 1 <0> -0.0455 15 C14 2.6044 -1.7049 0.1304 C.ar 1 <0> -0.0901 16 C15 3.2787 -2.7824 0.6649 C.ar 1 <0> -0.1432 17 C16 2.6950 -4.0422 0.6564 C.ar 1 <0> 0.1045 18 C17 1.4311 -4.2213 0.1101 C.ar 1 <0> -0.1439 19 C18 0.7495 -3.1468 -0.4212 C.ar 1 <0> -0.0916 20 O2 3.3621 -5.1020 1.1835 O.3 1 <0> -0.5001 21 H1 -0.7880 1.6972 -1.0928 H 1 <0> 0.0733 22 H2 -1.5647 0.4876 -2.1425 H 1 <0> 0.0675 23 H3 -2.2924 0.9012 -0.5716 H 1 <0> 0.0612 24 H4 -0.9043 -0.7810 0.4616 H 1 <0> 0.1152 25 H5 1.8321 -0.1768 -4.1524 H 1 <0> 0.1150 26 H6 1.1596 -2.4755 -4.4442 H 1 <0> 0.0608 27 H7 1.3222 -2.7049 -2.6866 H 1 <0> 0.0747 28 H8 -0.2157 -2.1248 -3.3699 H 1 <0> 0.0686 29 H9 3.0546 1.1157 -0.6141 H 1 <0> 0.1247 30 H10 3.6276 3.5015 -0.4536 H 1 <0> 0.1294 31 H11 0.6132 4.4291 -3.3398 H 1 <0> 0.1300 32 H12 0.0393 2.0444 -3.5147 H 1 <0> 0.1277 33 H13 3.1578 5.7129 -2.4184 H 1 <0> 0.3915 34 H14 3.0591 -0.7253 0.1369 H 1 <0> 0.1248 35 H15 4.2620 -2.6464 1.0902 H 1 <0> 0.1294 36 H16 0.9798 -5.2024 0.1050 H 1 <0> 0.1302 37 H17 -0.2354 -3.2859 -0.8419 H 1 <0> 0.1280 38 H18 3.1916 -5.2456 2.1244 H 1 <0> 0.3915 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 2 6 2 24 1 7 3 4 1 8 3 14 1 9 4 5 2 10 4 7 1 11 5 6 1 12 5 25 1 13 6 26 1 14 6 27 1 15 6 28 1 16 7 12 ar 17 7 8 ar 18 8 9 ar 19 8 29 1 20 9 10 ar 21 9 30 1 22 10 11 ar 23 10 13 1 24 11 12 ar 25 11 31 1 26 12 32 1 27 13 33 1 28 14 19 ar 29 14 15 ar 30 15 16 ar 31 15 34 1 32 16 17 ar 33 16 35 1 34 17 18 ar 35 17 20 1 36 18 19 ar 37 18 36 1 38 19 37 1 39 20 38 1 @MOLECULE ZINC33956087 73 75 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0179 1.4678 0.0101 C.3 1 <0> -0.0413 2 C2 0.0021 -0.0041 0.0020 C.1 1 <0> -0.1964 3 C3 0.0180 -1.1779 -0.0044 C.1 1 <0> -0.1854 4 C4 0.0380 -2.6498 -0.0125 C.3 1 <0> 0.0013 5 C5 -1.3974 -3.1794 -0.0017 C.3 1 <0> -0.1121 6 H1 -1.9342 -2.7566 0.8476 H 1 <0> 0.0818 7 C6 -2.0993 -2.7769 -1.3002 C.3 1 <0> -0.1506 8 C7 -1.3774 -4.7047 0.1157 C.3 1 <0> 0.1451 9 H2 -0.8773 -4.9914 1.0408 H 1 <0> 0.1066 10 C8 -2.7912 -5.2263 0.1264 C.2 1 <0> -0.2063 11 C9 -3.1616 -6.1325 -0.7441 C.2 1 <0> -0.1002 12 C10 -4.5754 -6.6542 -0.7334 C.3 1 <0> -0.0377 13 H3 -5.1491 -6.1835 0.0650 H 1 <0> 0.0805 14 C11 -4.5844 -8.2052 -0.5715 C.3 1 <0> 0.1082 15 H4 -5.2544 -8.4948 0.2380 H 1 <0> 0.0596 16 C12 -5.1051 -8.7728 -1.9313 C.3 1 <0> -0.1428 17 C13 -4.7320 -7.6636 -2.8961 C.3 1 <0> -0.1032 18 H5 -3.6544 -7.6300 -3.0565 H 1 <0> 0.0855 19 C14 -5.2317 -6.4199 -2.0603 C.3 1 <0> -0.1045 20 H6 -6.3101 -6.5174 -1.9352 H 1 <0> 0.0695 21 C15 -4.9803 -5.2884 -3.0106 C.3 1 <0> -0.0687 22 C16 -5.2565 -5.8888 -4.3968 C.2 1 <0> -0.1237 23 C17 -5.2827 -5.2458 -5.5378 C.2 1 <0> -0.1522 24 C18 -5.0244 -3.7615 -5.5724 C.3 1 <0> -0.0871 25 C19 -3.8828 -3.4651 -6.5470 C.3 1 <0> -0.1037 26 C20 -3.6206 -1.9581 -6.5821 C.3 1 <0> -0.1133 27 C21 -2.4961 -1.6661 -7.5420 C.2 1 <0> 0.4615 28 O1 -1.9595 -2.5705 -8.1370 O.2 1 <0> -0.5033 29 O2 -2.0907 -0.4013 -7.7360 O.3 1 <0> -0.3363 30 C22 -1.0198 -0.1978 -8.6600 C.3 1 <0> 0.0198 31 C23 -0.7042 1.2732 -8.7472 C.2 1 <0> 0.3980 32 O3 -1.3342 2.0688 -8.0836 O.2 1 <0> -0.4252 33 C24 0.3686 1.7441 -9.6378 C.ar 1 <0> -0.1687 34 C25 1.0936 0.8302 -10.4091 C.ar 1 <0> -0.0754 35 C26 2.0970 1.2793 -11.2415 C.ar 1 <0> -0.1301 36 C27 2.3873 2.6306 -11.3148 C.ar 1 <0> -0.0835 37 C28 1.6746 3.5412 -10.5543 C.ar 1 <0> -0.1304 38 C29 0.6645 3.1084 -9.7214 C.ar 1 <0> -0.0567 39 C30 -5.4835 -7.4116 -4.1890 C.3 1 <0> -0.0784 40 O4 -3.2626 -8.6813 -0.3107 O.3 1 <0> -0.5532 41 O5 -0.6736 -5.2589 -0.9977 O.3 1 <0> -0.5539 42 H7 1.0047 1.8451 0.0024 H 1 <0> 0.0791 43 H8 -0.5451 1.8289 -0.8729 H 1 <0> 0.0791 44 H9 -0.5281 1.8193 0.9069 H 1 <0> 0.0788 45 H10 0.5481 -3.0013 -0.9093 H 1 <0> 0.0903 46 H11 0.5651 -3.0109 0.8705 H 1 <0> 0.0851 47 H12 -1.5625 -3.1997 -2.1495 H 1 <0> 0.0543 48 H13 -3.1219 -3.1542 -1.2925 H 1 <0> 0.0614 49 H14 -2.1136 -1.6902 -1.3838 H 1 <0> 0.0591 50 H15 -3.4990 -4.8531 0.8517 H 1 <0> 0.1108 51 H16 -2.4538 -6.5058 -1.4694 H 1 <0> 0.1188 52 H17 -4.5937 -9.7006 -2.1877 H 1 <0> 0.0728 53 H18 -6.1849 -8.9193 -1.9047 H 1 <0> 0.0748 54 H19 -5.6634 -4.4631 -2.8097 H 1 <0> 0.0714 55 H20 -3.9454 -4.9538 -2.9394 H 1 <0> 0.0765 56 H21 -5.4894 -5.7794 -6.4537 H 1 <0> 0.1145 57 H22 -5.9257 -3.2434 -5.9002 H 1 <0> 0.0741 58 H23 -4.7496 -3.4172 -4.5754 H 1 <0> 0.0709 59 H24 -2.9815 -3.9831 -6.2192 H 1 <0> 0.0740 60 H25 -4.1575 -3.8094 -7.5440 H 1 <0> 0.0740 61 H26 -4.5218 -1.4400 -6.9098 H 1 <0> 0.1091 62 H27 -3.3458 -1.6138 -5.5851 H 1 <0> 0.1083 63 H28 -0.1374 -0.7391 -8.3185 H 1 <0> 0.1050 64 H29 -1.3135 -0.5653 -9.6432 H 1 <0> 0.1050 65 H30 0.8685 -0.2246 -10.3527 H 1 <0> 0.1324 66 H31 2.6580 0.5748 -11.8375 H 1 <0> 0.1325 67 H32 3.1743 2.9762 -11.9686 H 1 <0> 0.1304 68 H33 1.9073 4.5940 -10.6167 H 1 <0> 0.1326 69 H34 0.1062 3.8206 -9.1320 H 1 <0> 0.1363 70 H35 -5.0562 -7.9929 -5.0061 H 1 <0> 0.0709 71 H36 -6.5449 -7.6290 -4.0699 H 1 <0> 0.0765 72 H37 -3.2045 -9.6402 -0.2005 H 1 <0> 0.3764 73 H38 -1.0636 -5.0439 -1.8561 H 1 <0> 0.3714 @BOND 1 1 2 1 2 1 42 1 3 1 43 1 4 1 44 1 5 2 3 3 6 3 4 1 7 4 5 1 8 4 45 1 9 4 46 1 10 5 6 1 11 5 7 1 12 5 8 1 13 7 47 1 14 7 48 1 15 7 49 1 16 8 9 1 17 8 10 1 18 8 41 1 19 10 11 2 20 10 50 1 21 11 12 1 22 11 51 1 23 12 13 1 24 12 19 1 25 12 14 1 26 14 15 1 27 14 16 1 28 14 40 1 29 16 17 1 30 16 52 1 31 16 53 1 32 17 18 1 33 17 39 1 34 17 19 1 35 19 20 1 36 19 21 1 37 21 22 1 38 21 54 1 39 21 55 1 40 22 23 2 41 22 39 1 42 23 24 1 43 23 56 1 44 24 25 1 45 24 57 1 46 24 58 1 47 25 26 1 48 25 59 1 49 25 60 1 50 26 27 1 51 26 61 1 52 26 62 1 53 27 28 2 54 27 29 1 55 29 30 1 56 30 31 1 57 30 63 1 58 30 64 1 59 31 32 2 60 31 33 1 61 33 38 ar 62 33 34 ar 63 34 35 ar 64 34 65 1 65 35 36 ar 66 35 66 1 67 36 37 ar 68 36 67 1 69 37 38 ar 70 37 68 1 71 38 69 1 72 39 70 1 73 39 71 1 74 40 72 1 75 41 73 1 @MOLECULE ZINC33956088 73 75 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0179 1.4678 0.0101 C.3 1 <0> -0.0414 2 C2 0.0021 -0.0041 0.0020 C.1 1 <0> -0.1962 3 C3 0.0180 -1.1779 -0.0044 C.1 1 <0> -0.1852 4 C4 0.0380 -2.6498 -0.0125 C.3 1 <0> -0.0009 5 C5 -1.3974 -3.1794 -0.0017 C.3 1 <0> -0.1098 6 H1 -1.9503 -2.7476 -0.8359 H 1 <0> 0.0751 7 C6 -2.0744 -2.7910 1.3143 C.3 1 <0> -0.1475 8 C7 -1.3798 -4.7034 -0.1358 C.3 1 <0> 0.1453 9 H2 -0.8269 -5.1351 0.6985 H 1 <0> 0.1066 10 C8 -2.7936 -5.2250 -0.1251 C.2 1 <0> -0.2095 11 C9 -3.2211 -5.9786 -1.1076 C.2 1 <0> -0.1001 12 C10 -4.6350 -6.5002 -1.0969 C.3 1 <0> -0.0377 13 H3 -5.1568 -6.1680 -0.1995 H 1 <0> 0.0805 14 C11 -4.6438 -8.0569 -1.1895 C.3 1 <0> 0.1082 15 H4 -5.2658 -8.4771 -0.3992 H 1 <0> 0.0598 16 C12 -5.2486 -8.3973 -2.5898 C.3 1 <0> -0.1428 17 C13 -4.9272 -7.1443 -3.3817 C.3 1 <0> -0.1032 18 H5 -3.8610 -7.0811 -3.5991 H 1 <0> 0.0855 19 C14 -5.3683 -6.0553 -2.3260 C.3 1 <0> -0.1045 20 H6 -6.4378 -6.1758 -2.1537 H 1 <0> 0.0698 21 C15 -5.1674 -4.7832 -3.0926 C.3 1 <0> -0.0684 22 C16 -5.5299 -5.1507 -4.5390 C.2 1 <0> -0.1239 23 C17 -5.6205 -4.3304 -5.5564 C.2 1 <0> -0.1521 24 C18 -5.3556 -2.8594 -5.3642 C.3 1 <0> -0.0872 25 C19 -4.2728 -2.4039 -6.3444 C.3 1 <0> -0.1037 26 C20 -4.0038 -0.9104 -6.1494 C.3 1 <0> -0.1133 27 C21 -2.9372 -0.4617 -7.1148 C.2 1 <0> 0.4616 28 O1 -2.4429 -1.2551 -7.8804 O.2 1 <0> -0.5033 29 O2 -2.5364 0.8193 -7.1243 O.3 1 <0> -0.3363 30 C22 -1.5216 1.1746 -8.0656 C.3 1 <0> 0.0197 31 C23 -1.2028 2.6413 -7.9308 C.2 1 <0> 0.3981 32 O3 -1.7869 3.3157 -7.1098 O.2 1 <0> -0.4251 33 C24 -0.1824 3.2550 -8.7958 C.ar 1 <0> -0.1687 34 C25 0.4893 2.4817 -9.7479 C.ar 1 <0> -0.0753 35 C26 1.4437 3.0641 -10.5549 C.ar 1 <0> -0.1301 36 C27 1.7374 4.4103 -10.4245 C.ar 1 <0> -0.0835 37 C28 1.0773 5.1822 -9.4843 C.ar 1 <0> -0.1304 38 C29 0.1163 4.6158 -8.6738 C.ar 1 <0> -0.0567 39 C30 -5.7534 -6.6878 -4.5687 C.3 1 <0> -0.0783 40 O4 -3.3116 -8.5642 -1.0898 O.3 1 <0> -0.5532 41 O5 -0.7475 -5.0661 -1.3649 O.3 1 <0> -0.5546 42 H7 1.0047 1.8451 0.0024 H 1 <0> 0.0791 43 H8 -0.5451 1.8289 -0.8729 H 1 <0> 0.0792 44 H9 -0.5281 1.8193 0.9069 H 1 <0> 0.0788 45 H10 0.5481 -3.0013 -0.9093 H 1 <0> 0.0924 46 H11 0.5651 -3.0109 0.8705 H 1 <0> 0.0847 47 H12 -1.5215 -3.2227 2.1486 H 1 <0> 0.0576 48 H13 -2.0870 -1.7052 1.4098 H 1 <0> 0.0578 49 H14 -3.0970 -3.1683 1.3220 H 1 <0> 0.0600 50 H15 -3.4543 -4.9775 0.6926 H 1 <0> 0.1132 51 H16 -2.5604 -6.2261 -1.9253 H 1 <0> 0.1192 52 H17 -4.7592 -9.2691 -3.0242 H 1 <0> 0.0729 53 H18 -6.3257 -8.5501 -2.5224 H 1 <0> 0.0749 54 H19 -5.8320 -4.0042 -2.7193 H 1 <0> 0.0715 55 H20 -4.1280 -4.4608 -3.0304 H 1 <0> 0.0757 56 H21 -5.8851 -4.7085 -6.5328 H 1 <0> 0.1146 57 H22 -6.2717 -2.2982 -5.5484 H 1 <0> 0.0742 58 H23 -5.0194 -2.6811 -4.3428 H 1 <0> 0.0707 59 H24 -3.3567 -2.9651 -6.1603 H 1 <0> 0.0740 60 H25 -4.6090 -2.5822 -7.3658 H 1 <0> 0.0742 61 H26 -4.9199 -0.3492 -6.3335 H 1 <0> 0.1092 62 H27 -3.6676 -0.7321 -5.1280 H 1 <0> 0.1082 63 H28 -0.6237 0.5882 -7.8705 H 1 <0> 0.1050 64 H29 -1.8760 0.9711 -9.0761 H 1 <0> 0.1050 65 H30 0.2615 1.4310 -9.8506 H 1 <0> 0.1324 66 H31 1.9636 2.4682 -11.2904 H 1 <0> 0.1325 67 H32 2.4859 4.8608 -11.0595 H 1 <0> 0.1304 68 H33 1.3122 6.2320 -9.3883 H 1 <0> 0.1326 69 H34 -0.4012 5.2204 -7.9437 H 1 <0> 0.1363 70 H35 -5.3795 -7.1266 -5.4938 H 1 <0> 0.0710 71 H36 -6.8071 -6.9256 -4.4229 H 1 <0> 0.0766 72 H37 -3.2530 -9.5281 -1.1410 H 1 <0> 0.3765 73 H38 -1.1870 -4.7155 -2.1517 H 1 <0> 0.3726 @BOND 1 1 2 1 2 1 42 1 3 1 43 1 4 1 44 1 5 2 3 3 6 3 4 1 7 4 5 1 8 4 45 1 9 4 46 1 10 5 6 1 11 5 7 1 12 5 8 1 13 7 47 1 14 7 48 1 15 7 49 1 16 8 9 1 17 8 10 1 18 8 41 1 19 10 11 2 20 10 50 1 21 11 12 1 22 11 51 1 23 12 13 1 24 12 19 1 25 12 14 1 26 14 15 1 27 14 16 1 28 14 40 1 29 16 17 1 30 16 52 1 31 16 53 1 32 17 18 1 33 17 39 1 34 17 19 1 35 19 20 1 36 19 21 1 37 21 22 1 38 21 54 1 39 21 55 1 40 22 23 2 41 22 39 1 42 23 24 1 43 23 56 1 44 24 25 1 45 24 57 1 46 24 58 1 47 25 26 1 48 25 59 1 49 25 60 1 50 26 27 1 51 26 61 1 52 26 62 1 53 27 28 2 54 27 29 1 55 29 30 1 56 30 31 1 57 30 63 1 58 30 64 1 59 31 32 2 60 31 33 1 61 33 38 ar 62 33 34 ar 63 34 35 ar 64 34 65 1 65 35 36 ar 66 35 66 1 67 36 37 ar 68 36 67 1 69 37 38 ar 70 37 68 1 71 38 69 1 72 39 70 1 73 39 71 1 74 40 72 1 75 41 73 1 @MOLECULE ZINC33956089 73 75 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0179 1.4678 0.0101 C.3 1 <0> -0.0413 2 C2 0.0021 -0.0041 0.0020 C.1 1 <0> -0.1964 3 C3 0.0180 -1.1779 -0.0044 C.1 1 <0> -0.1848 4 C4 0.0380 -2.6498 -0.0125 C.3 1 <0> -0.0007 5 C5 -1.3974 -3.1794 -0.0017 C.3 1 <0> -0.1123 6 H1 -1.9342 -2.7566 0.8476 H 1 <0> 0.0754 7 C6 -2.0993 -2.7769 -1.3002 C.3 1 <0> -0.1455 8 C7 -1.3774 -4.7047 0.1157 C.3 1 <0> 0.1464 9 H2 -0.8406 -5.1274 -0.7336 H 1 <0> 0.0999 10 C8 -2.7912 -5.2263 0.1264 C.2 1 <0> -0.2030 11 C9 -3.1894 -6.0586 -0.8037 C.2 1 <0> -0.0886 12 C10 -4.6032 -6.5802 -0.7930 C.3 1 <0> -0.0388 13 H3 -5.1517 -6.1767 0.0581 H 1 <0> 0.0820 14 C11 -4.6102 -8.1393 -0.7582 C.3 1 <0> 0.1084 15 H4 -5.2560 -8.4945 0.0447 H 1 <0> 0.0606 16 C12 -5.1726 -8.5941 -2.1436 C.3 1 <0> -0.1428 17 C13 -4.8267 -7.4094 -3.0253 C.3 1 <0> -0.1037 18 H5 -3.7544 -7.3622 -3.2148 H 1 <0> 0.0848 19 C14 -5.2987 -6.2386 -2.0759 C.3 1 <0> -0.1046 20 H6 -6.3731 -6.3466 -1.9267 H 1 <0> 0.0703 21 C15 -5.0740 -5.0331 -2.9376 C.3 1 <0> -0.0703 22 C16 -5.3929 -5.5182 -4.3593 C.2 1 <0> -0.1238 23 C17 -5.4523 -4.7841 -5.4426 C.2 1 <0> -0.1521 24 C18 -5.1924 -3.3018 -5.3635 C.3 1 <0> -0.0872 25 C19 -4.0802 -2.9259 -6.3446 C.3 1 <0> -0.1037 26 C20 -3.8163 -1.4210 -6.2643 C.3 1 <0> -0.1133 27 C21 -2.7208 -1.0508 -7.2306 C.2 1 <0> 0.4616 28 O1 -2.2040 -1.9032 -7.9135 O.2 1 <0> -0.5035 29 O2 -2.3190 0.2259 -7.3327 O.3 1 <0> -0.3362 30 C22 -1.2761 0.5049 -8.2689 C.3 1 <0> 0.0198 31 C23 -0.9606 1.9783 -8.2450 C.2 1 <0> 0.3980 32 O3 -1.5688 2.7166 -7.4999 O.2 1 <0> -0.4250 33 C24 0.0858 2.5212 -9.1261 C.ar 1 <0> -0.1686 34 C25 0.7855 1.6738 -9.9911 C.ar 1 <0> -0.0754 35 C26 1.7642 2.1902 -10.8139 C.ar 1 <0> -0.1301 36 C27 2.0546 3.5431 -10.7852 C.ar 1 <0> -0.0835 37 C28 1.3669 4.3880 -9.9317 C.ar 1 <0> -0.1303 38 C29 0.3815 3.8879 -9.1069 C.ar 1 <0> -0.0567 39 C30 -5.6164 -7.0530 -4.2700 C.3 1 <0> -0.0781 40 O4 -3.2819 -8.6342 -0.5773 O.3 1 <0> -0.5545 41 O5 -0.7218 -5.0806 1.3285 O.3 1 <0> -0.5551 42 H7 1.0047 1.8451 0.0024 H 1 <0> 0.0791 43 H8 -0.5451 1.8289 -0.8729 H 1 <0> 0.0791 44 H9 -0.5281 1.8193 0.9069 H 1 <0> 0.0789 45 H10 0.5481 -3.0013 -0.9093 H 1 <0> 0.0838 46 H11 0.5651 -3.0109 0.8705 H 1 <0> 0.0927 47 H12 -1.5625 -3.1997 -2.1495 H 1 <0> 0.0555 48 H13 -3.1219 -3.1542 -1.2925 H 1 <0> 0.0612 49 H14 -2.1136 -1.6902 -1.3838 H 1 <0> 0.0573 50 H15 -3.4761 -4.9141 0.9008 H 1 <0> 0.1074 51 H16 -2.5044 -6.3708 -1.5781 H 1 <0> 0.1110 52 H17 -4.6709 -9.4975 -2.4903 H 1 <0> 0.0730 53 H18 -6.2514 -8.7429 -2.0964 H 1 <0> 0.0754 54 H19 -5.7492 -4.2273 -2.6494 H 1 <0> 0.0718 55 H20 -4.0368 -4.7047 -2.8706 H 1 <0> 0.0782 56 H21 -5.6875 -5.2412 -6.3925 H 1 <0> 0.1145 57 H22 -6.1022 -2.7592 -5.6205 H 1 <0> 0.0742 58 H23 -4.8871 -3.0400 -4.3505 H 1 <0> 0.0711 59 H24 -3.1704 -3.4685 -6.0877 H 1 <0> 0.0737 60 H25 -4.3855 -3.1877 -7.3577 H 1 <0> 0.0740 61 H26 -4.7261 -0.8784 -6.5213 H 1 <0> 0.1092 62 H27 -3.5110 -1.1592 -5.2512 H 1 <0> 0.1085 63 H28 -0.3849 -0.0619 -7.9996 H 1 <0> 0.1048 64 H29 -1.6000 0.2189 -9.2696 H 1 <0> 0.1050 65 H30 0.5602 0.6179 -10.0144 H 1 <0> 0.1323 66 H31 2.3057 1.5371 -11.4822 H 1 <0> 0.1325 67 H32 2.8223 3.9415 -11.4321 H 1 <0> 0.1304 68 H33 1.5995 5.4425 -9.9148 H 1 <0> 0.1326 69 H34 -0.1574 4.5492 -8.4446 H 1 <0> 0.1363 70 H35 -5.2150 -7.5653 -5.1444 H 1 <0> 0.0708 71 H36 -6.6741 -7.2801 -4.1371 H 1 <0> 0.0768 72 H37 -3.2223 -9.5990 -0.5476 H 1 <0> 0.3772 73 H38 -1.1461 -4.7385 2.1273 H 1 <0> 0.3742 @BOND 1 1 2 1 2 1 42 1 3 1 43 1 4 1 44 1 5 2 3 3 6 3 4 1 7 4 5 1 8 4 45 1 9 4 46 1 10 5 6 1 11 5 7 1 12 5 8 1 13 7 47 1 14 7 48 1 15 7 49 1 16 8 9 1 17 8 10 1 18 8 41 1 19 10 11 2 20 10 50 1 21 11 12 1 22 11 51 1 23 12 13 1 24 12 19 1 25 12 14 1 26 14 15 1 27 14 16 1 28 14 40 1 29 16 17 1 30 16 52 1 31 16 53 1 32 17 18 1 33 17 39 1 34 17 19 1 35 19 20 1 36 19 21 1 37 21 22 1 38 21 54 1 39 21 55 1 40 22 23 2 41 22 39 1 42 23 24 1 43 23 56 1 44 24 25 1 45 24 57 1 46 24 58 1 47 25 26 1 48 25 59 1 49 25 60 1 50 26 27 1 51 26 61 1 52 26 62 1 53 27 28 2 54 27 29 1 55 29 30 1 56 30 31 1 57 30 63 1 58 30 64 1 59 31 32 2 60 31 33 1 61 33 38 ar 62 33 34 ar 63 34 35 ar 64 34 65 1 65 35 36 ar 66 35 66 1 67 36 37 ar 68 36 67 1 69 37 38 ar 70 37 68 1 71 38 69 1 72 39 70 1 73 39 71 1 74 40 72 1 75 41 73 1 @MOLECULE ZINC33956090 73 75 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0179 1.4678 0.0101 C.3 1 <0> -0.0416 2 C2 0.0021 -0.0041 0.0020 C.1 1 <0> -0.1955 3 C3 0.0180 -1.1779 -0.0044 C.1 1 <0> -0.1857 4 C4 0.0380 -2.6498 -0.0125 C.3 1 <0> 0.0005 5 C5 -1.3974 -3.1794 -0.0017 C.3 1 <0> -0.1130 6 H1 -1.9503 -2.7476 -0.8359 H 1 <0> 0.0813 7 C6 -2.0744 -2.7910 1.3143 C.3 1 <0> -0.1532 8 C7 -1.3798 -4.7034 -0.1358 C.3 1 <0> 0.1469 9 H2 -0.8200 -4.9831 -1.0282 H 1 <0> 0.1000 10 C8 -2.7931 -5.2141 -0.2485 C.2 1 <0> -0.2056 11 C9 -3.1656 -5.8809 -1.3128 C.2 1 <0> -0.0891 12 C10 -4.5789 -6.3917 -1.4256 C.3 1 <0> -0.0388 13 H3 -5.1504 -6.1311 -0.5348 H 1 <0> 0.0821 14 C11 -4.5861 -7.9353 -1.6474 C.3 1 <0> 0.1085 15 H4 -5.2532 -8.4149 -0.9311 H 1 <0> 0.0608 16 C12 -5.1108 -8.1544 -3.1031 C.3 1 <0> -0.1427 17 C13 -4.7418 -6.8425 -3.7689 C.3 1 <0> -0.1038 18 H5 -3.6648 -6.7691 -3.9194 H 1 <0> 0.0849 19 C14 -5.2399 -5.8415 -2.6531 C.3 1 <0> -0.1047 20 H6 -6.3178 -5.9683 -2.5524 H 1 <0> 0.0706 21 C15 -4.9926 -4.5118 -3.2990 C.3 1 <0> -0.0696 22 C16 -5.2728 -4.7559 -4.7891 C.2 1 <0> -0.1240 23 C17 -5.3033 -3.8537 -5.7384 C.2 1 <0> -0.1521 24 C18 -5.0464 -2.4055 -5.4102 C.3 1 <0> -0.0873 25 C19 -3.9083 -1.8781 -6.2863 C.3 1 <0> -0.1038 26 C20 -3.6475 -0.4078 -5.9531 C.3 1 <0> -0.1133 27 C21 -2.5265 0.1116 -6.8160 C.2 1 <0> 0.4617 28 O1 -1.9911 -0.6192 -7.6154 O.2 1 <0> -0.5035 29 O2 -2.1228 1.3861 -6.6964 O.3 1 <0> -0.3362 30 C22 -1.0551 1.8109 -7.5460 C.3 1 <0> 0.0197 31 C23 -0.7411 3.2592 -7.2722 C.2 1 <0> 0.3982 32 O3 -1.3696 3.8675 -6.4325 O.2 1 <0> -0.4251 33 C24 0.3284 3.9351 -8.0240 C.ar 1 <0> -0.1687 34 C25 1.0516 3.2384 -8.9974 C.ar 1 <0> -0.0754 35 C26 2.0518 3.8789 -9.6979 C.ar 1 <0> -0.1301 36 C27 2.3407 5.2076 -9.4398 C.ar 1 <0> -0.0834 37 C28 1.6298 5.9037 -8.4778 C.ar 1 <0> -0.1304 38 C29 0.6228 5.2790 -7.7729 C.ar 1 <0> -0.0566 39 C30 -5.4978 -6.2837 -4.9588 C.3 1 <0> -0.0780 40 O4 -3.2630 -8.4584 -1.5148 O.3 1 <0> -0.5544 41 O5 -0.7569 -5.2757 1.0160 O.3 1 <0> -0.5544 42 H7 1.0047 1.8451 0.0024 H 1 <0> 0.0791 43 H8 -0.5451 1.8289 -0.8729 H 1 <0> 0.0794 44 H9 -0.5281 1.8193 0.9069 H 1 <0> 0.0789 45 H10 0.5481 -3.0013 -0.9093 H 1 <0> 0.0842 46 H11 0.5651 -3.0109 0.8705 H 1 <0> 0.0909 47 H12 -1.5215 -3.2227 2.1486 H 1 <0> 0.0581 48 H13 -2.0870 -1.7052 1.4098 H 1 <0> 0.0601 49 H14 -3.0970 -3.1683 1.3220 H 1 <0> 0.0593 50 H15 -3.4988 -5.0305 0.5481 H 1 <0> 0.1090 51 H16 -2.4599 -6.0646 -2.1094 H 1 <0> 0.1112 52 H17 -4.5994 -8.9907 -3.5799 H 1 <0> 0.0731 53 H18 -6.1903 -8.3047 -3.1098 H 1 <0> 0.0755 54 H19 -5.6757 -3.7616 -2.9006 H 1 <0> 0.0720 55 H20 -3.9577 -4.2030 -3.1514 H 1 <0> 0.0769 56 H21 -5.5126 -4.1478 -6.7563 H 1 <0> 0.1147 57 H22 -5.9492 -1.8245 -5.5988 H 1 <0> 0.0744 58 H23 -4.7687 -2.3147 -4.3602 H 1 <0> 0.0708 59 H24 -3.0055 -2.4591 -6.0977 H 1 <0> 0.0737 60 H25 -4.1861 -1.9690 -7.3364 H 1 <0> 0.0742 61 H26 -4.5503 0.1731 -6.1417 H 1 <0> 0.1094 62 H27 -3.3697 -0.3170 -4.9030 H 1 <0> 0.1083 63 H28 -0.1712 1.2041 -7.3496 H 1 <0> 0.1048 64 H29 -1.3517 1.6942 -8.5883 H 1 <0> 0.1050 65 H30 0.8276 2.2014 -9.1996 H 1 <0> 0.1323 66 H31 2.6115 3.3422 -10.4496 H 1 <0> 0.1325 67 H32 3.1253 5.7037 -9.9918 H 1 <0> 0.1304 68 H33 1.8614 6.9403 -8.2819 H 1 <0> 0.1326 69 H34 0.0659 5.8248 -7.0256 H 1 <0> 0.1363 70 H35 -5.0727 -6.6471 -5.8944 H 1 <0> 0.0709 71 H36 -6.5586 -6.5253 -4.8932 H 1 <0> 0.0769 72 H37 -3.2037 -9.4152 -1.6422 H 1 <0> 0.3772 73 H38 -1.2028 -5.0677 1.8485 H 1 <0> 0.3729 @BOND 1 1 2 1 2 1 42 1 3 1 43 1 4 1 44 1 5 2 3 3 6 3 4 1 7 4 5 1 8 4 45 1 9 4 46 1 10 5 6 1 11 5 7 1 12 5 8 1 13 7 47 1 14 7 48 1 15 7 49 1 16 8 9 1 17 8 10 1 18 8 41 1 19 10 11 2 20 10 50 1 21 11 12 1 22 11 51 1 23 12 13 1 24 12 19 1 25 12 14 1 26 14 15 1 27 14 16 1 28 14 40 1 29 16 17 1 30 16 52 1 31 16 53 1 32 17 18 1 33 17 39 1 34 17 19 1 35 19 20 1 36 19 21 1 37 21 22 1 38 21 54 1 39 21 55 1 40 22 23 2 41 22 39 1 42 23 24 1 43 23 56 1 44 24 25 1 45 24 57 1 46 24 58 1 47 25 26 1 48 25 59 1 49 25 60 1 50 26 27 1 51 26 61 1 52 26 62 1 53 27 28 2 54 27 29 1 55 29 30 1 56 30 31 1 57 30 63 1 58 30 64 1 59 31 32 2 60 31 33 1 61 33 38 ar 62 33 34 ar 63 34 35 ar 64 34 65 1 65 35 36 ar 66 35 66 1 67 36 37 ar 68 36 67 1 69 37 38 ar 70 37 68 1 71 38 69 1 72 39 70 1 73 39 71 1 74 40 72 1 75 41 73 1 @MOLECULE ZINC04095858 81 82 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1106 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0770 3 C3 0.0058 -0.6885 -1.1962 C.ar 1 <0> -0.1084 4 C4 0.0259 -2.0791 -1.2097 C.ar 1 <0> 0.1386 5 C5 0.0449 -2.7781 -0.0153 C.ar 1 <0> -0.1496 6 C6 0.0389 -2.0905 1.1864 C.ar 1 <0> -0.0777 7 C7 0.0230 -0.7049 1.1985 C.ar 1 <0> 0.0702 8 O1 0.0225 -0.0339 2.3812 O.3 1 <0> -0.4896 9 C8 0.0545 -2.8521 2.4867 C.3 1 <0> -0.1113 10 C9 0.0784 -4.2852 0.0124 C.3 1 <0> -0.0772 11 C10 -0.3568 -4.8361 -1.3477 C.3 1 <0> -0.1484 12 C11 0.4167 -4.0876 -2.4407 C.3 1 <0> 0.1187 13 O2 0.0230 -2.7150 -2.4113 O.3 1 <0> -0.3000 14 C12 1.9196 -4.1985 -2.1763 C.3 1 <0> -0.1780 15 C13 0.0877 -4.6889 -3.8086 C.3 1 <0> -0.1037 16 C14 0.9538 -4.0233 -4.8799 C.3 1 <0> -0.1215 17 C15 0.6248 -4.6246 -6.2478 C.3 1 <0> -0.1149 18 C16 1.4909 -3.9590 -7.3191 C.3 1 <0> -0.0910 19 H1 2.5420 -4.0509 -7.0454 H 1 <0> 0.0676 20 C17 1.1198 -2.4787 -7.4278 C.3 1 <0> -0.1501 21 C18 1.2528 -4.6447 -8.6660 C.3 1 <0> -0.1149 22 C19 2.2082 -4.0635 -9.7102 C.3 1 <0> -0.1220 23 C20 1.9701 -4.7492 -11.0570 C.3 1 <0> -0.1150 24 C21 2.9255 -4.1680 -12.1012 C.3 1 <0> -0.0921 25 H2 3.9515 -4.2562 -11.7439 H 1 <0> 0.0677 26 C22 2.5914 -2.6930 -12.3332 C.3 1 <0> -0.1500 27 C23 2.7749 -4.9378 -13.4148 C.3 1 <0> -0.1152 28 C24 3.8158 -4.4402 -14.4197 C.3 1 <0> -0.1227 29 C25 3.6652 -5.2101 -15.7333 C.3 1 <0> -0.1155 30 C26 4.7061 -4.7125 -16.7383 C.3 1 <0> -0.0985 31 C27 4.6387 -5.5653 -18.0068 C.3 1 <0> -0.1490 32 C28 4.4179 -3.2516 -17.0899 C.3 1 <0> -0.1495 33 C29 -0.0125 0.0741 -2.4958 C.3 1 <0> -0.1060 34 H3 1.0042 1.8801 0.0026 H 1 <0> 0.0737 35 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0713 36 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0679 37 H6 -0.8609 0.1466 2.7307 H 1 <0> 0.3820 38 H7 1.0859 -3.0205 2.7967 H 1 <0> 0.0729 39 H8 -0.4653 -2.2755 3.2518 H 1 <0> 0.0681 40 H9 -0.4456 -3.8112 2.3521 H 1 <0> 0.0682 41 H10 1.0917 -4.6215 0.2325 H 1 <0> 0.0795 42 H11 -0.5994 -4.6489 0.7847 H 1 <0> 0.0832 43 H12 -0.1314 -5.9011 -1.4019 H 1 <0> 0.0840 44 H13 -1.4271 -4.6792 -1.4822 H 1 <0> 0.0765 45 H14 2.2128 -5.2483 -2.1804 H 1 <0> 0.0715 46 H15 2.4658 -3.6656 -2.9547 H 1 <0> 0.0708 47 H16 2.1510 -3.7605 -1.2053 H 1 <0> 0.0631 48 H17 0.2889 -5.7600 -3.7925 H 1 <0> 0.0811 49 H18 -0.9649 -4.5203 -4.0359 H 1 <0> 0.0728 50 H19 0.7526 -2.9521 -4.8960 H 1 <0> 0.0726 51 H20 2.0064 -4.1919 -4.6526 H 1 <0> 0.0645 52 H21 0.8260 -5.6957 -6.2318 H 1 <0> 0.0598 53 H22 -0.4278 -4.4559 -6.4751 H 1 <0> 0.0612 54 H23 1.7368 -2.0045 -8.1911 H 1 <0> 0.0542 55 H24 0.0687 -2.3867 -7.7016 H 1 <0> 0.0527 56 H25 1.2894 -1.9901 -6.4683 H 1 <0> 0.0562 57 H26 1.4320 -5.7151 -8.5654 H 1 <0> 0.0593 58 H27 0.2233 -4.4768 -8.9822 H 1 <0> 0.0603 59 H28 2.0290 -2.9930 -9.8107 H 1 <0> 0.0666 60 H29 3.2378 -4.2313 -9.3940 H 1 <0> 0.0587 61 H30 2.1494 -5.8196 -10.9565 H 1 <0> 0.0594 62 H31 0.9406 -4.5813 -11.3732 H 1 <0> 0.0602 63 H32 3.2721 -2.2790 -13.0771 H 1 <0> 0.0546 64 H33 1.5654 -2.6048 -12.6905 H 1 <0> 0.0527 65 H34 2.6987 -2.1446 -11.3974 H 1 <0> 0.0549 66 H35 2.9260 -6.0017 -13.2318 H 1 <0> 0.0596 67 H36 1.7750 -4.7769 -13.8176 H 1 <0> 0.0603 68 H37 3.6647 -3.3764 -14.6027 H 1 <0> 0.0666 69 H38 4.8158 -4.6012 -14.0169 H 1 <0> 0.0591 70 H39 3.8163 -6.2739 -15.5504 H 1 <0> 0.0599 71 H40 2.6652 -5.0491 -16.1362 H 1 <0> 0.0606 72 H41 5.7010 -4.7912 -16.3000 H 1 <0> 0.0678 73 H42 3.6438 -5.4865 -18.4451 H 1 <0> 0.0536 74 H43 5.3802 -5.2108 -18.7227 H 1 <0> 0.0536 75 H44 4.8440 -6.6060 -17.7563 H 1 <0> 0.0533 76 H45 4.4659 -2.6441 -16.1862 H 1 <0> 0.0562 77 H46 5.1594 -2.8971 -17.8059 H 1 <0> 0.0523 78 H47 3.4230 -3.1729 -17.5282 H 1 <0> 0.0533 79 H48 1.0107 0.2732 -2.8147 H 1 <0> 0.0677 80 H49 -0.5217 -0.5171 -3.2569 H 1 <0> 0.0708 81 H50 -0.5396 1.0179 -2.3559 H 1 <0> 0.0680 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 33 1 9 4 13 1 10 4 5 ar 11 5 6 ar 12 5 10 1 13 6 7 ar 14 6 9 1 15 7 8 1 16 8 37 1 17 9 38 1 18 9 39 1 19 9 40 1 20 10 11 1 21 10 41 1 22 10 42 1 23 11 12 1 24 11 43 1 25 11 44 1 26 12 13 1 27 12 14 1 28 12 15 1 29 14 45 1 30 14 46 1 31 14 47 1 32 15 16 1 33 15 48 1 34 15 49 1 35 16 17 1 36 16 50 1 37 16 51 1 38 17 18 1 39 17 52 1 40 17 53 1 41 18 19 1 42 18 20 1 43 18 21 1 44 20 54 1 45 20 55 1 46 20 56 1 47 21 22 1 48 21 57 1 49 21 58 1 50 22 23 1 51 22 59 1 52 22 60 1 53 23 24 1 54 23 61 1 55 23 62 1 56 24 25 1 57 24 26 1 58 24 27 1 59 26 63 1 60 26 64 1 61 26 65 1 62 27 28 1 63 27 66 1 64 27 67 1 65 28 29 1 66 28 68 1 67 28 69 1 68 29 30 1 69 29 70 1 70 29 71 1 71 30 31 1 72 30 32 1 73 30 72 1 74 31 73 1 75 31 74 1 76 31 75 1 77 32 76 1 78 32 77 1 79 32 78 1 80 33 79 1 81 33 80 1 82 33 81 1 @MOLECULE ZINC03874496 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0648 1.2424 -0.6206 C.ar 1 <0> -0.0221 2 C2 1.2502 1.9519 -0.6188 C.ar 1 <0> -0.1227 3 C3 2.3815 1.4095 -0.0244 C.ar 1 <0> 0.2190 4 C4 2.3172 0.1532 0.5673 C.ar 1 <0> -0.0788 5 C5 1.1283 -0.5509 0.5618 C.ar 1 <0> -0.0202 6 C6 0.0037 -0.0068 -0.0315 C.ar 1 <0> -0.0611 7 N1 -1.2685 -0.7635 -0.0352 N.pl3 1 <0> 0.0361 8 O1 -2.2526 -0.2891 -0.5531 O.2 1 <0> -0.1507 9 O2 -1.3236 -1.8560 0.4796 O.3 1 <0> -0.1541 10 Cl1 3.7288 -0.5303 1.3116 Cl 1 <0> -0.0309 11 N2 3.5835 2.1253 -0.0212 N.am 1 <0> -0.6659 12 C7 3.5675 3.4697 -0.1160 C.2 1 <0> 0.5690 13 O3 2.5087 4.0676 -0.1029 O.2 1 <0> -0.4815 14 C8 4.8344 4.2157 -0.2357 C.ar 1 <0> -0.1651 15 C9 6.0529 3.5323 -0.2570 C.ar 1 <0> -0.0601 16 C10 7.2335 4.2358 -0.3691 C.ar 1 <0> -0.0539 17 C11 7.2169 5.6191 -0.4608 C.ar 1 <0> -0.0563 18 C12 6.0194 6.3058 -0.4409 C.ar 1 <0> -0.1399 19 C13 4.8223 5.6136 -0.3345 C.ar 1 <0> 0.1862 20 O4 3.6447 6.2873 -0.3205 O.3 1 <0> -0.4738 21 Cl2 8.7470 3.3859 -0.3949 Cl 1 <0> -0.0500 22 H1 -0.8165 1.6661 -1.0791 H 1 <0> 0.1660 23 H2 1.2969 2.9276 -1.0796 H 1 <0> 0.1789 24 H3 1.0772 -1.5270 1.0212 H 1 <0> 0.1692 25 H4 4.4284 1.6541 0.0492 H 1 <0> 0.4185 26 H5 6.0700 2.4548 -0.1854 H 1 <0> 0.1395 27 H6 8.1461 6.1626 -0.5479 H 1 <0> 0.1488 28 H7 6.0146 7.3835 -0.5124 H 1 <0> 0.1525 29 H8 3.3496 6.5452 0.5635 H 1 <0> 0.4032 @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 11 1 8 4 5 ar 9 4 10 1 10 5 6 ar 11 5 24 1 12 6 7 1 13 7 8 2 14 7 9 1 15 11 12 am 16 11 25 1 17 12 13 2 18 12 14 1 19 14 19 ar 20 14 15 ar 21 15 16 ar 22 15 26 1 23 16 17 ar 24 16 21 1 25 17 18 ar 26 17 27 1 27 18 19 ar 28 18 28 1 29 19 20 1 30 20 29 1 @MOLECULE ZINC00402830 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6413 1.2433 0.6138 C.3 1 <0> -0.1774 2 C2 0.0098 -0.0075 -0.0006 C.3 1 <0> 0.2107 3 C3 0.4805 -1.2275 0.7484 C.ar 1 <0> -0.1175 4 C4 0.6314 -1.1799 2.1216 C.ar 1 <0> -0.1091 5 C5 1.0632 -2.2990 2.8087 C.ar 1 <0> -0.1140 6 C6 1.3437 -3.4658 2.1225 C.ar 1 <0> -0.1106 7 C7 1.1919 -3.5137 0.7494 C.ar 1 <0> -0.1185 8 C8 0.7560 -2.3959 0.0628 C.ar 1 <0> -0.1070 9 C9 -1.4912 0.0905 0.0917 C.ar 1 <0> -0.0775 10 C10 -2.0961 0.2953 1.3177 C.ar 1 <0> -0.0944 11 C11 -3.4727 0.3853 1.4030 C.ar 1 <0> -0.1070 12 C12 -4.2453 0.2704 0.2611 C.ar 1 <0> -0.0284 13 C13 -3.6393 0.0654 -0.9657 C.ar 1 <0> -0.1106 14 C14 -2.2623 -0.0188 -1.0505 C.ar 1 <0> -0.0825 15 Cl1 -5.9743 0.3827 0.3675 Cl 1 <0> -0.0593 16 O1 0.3968 -0.1118 -1.3722 O.3 1 <0> -0.3574 17 C15 1.8104 -0.0885 -1.5807 C.3 1 <0> 0.0380 18 C16 2.1117 -0.3310 -3.0610 C.3 1 <0> -0.1408 19 C17 3.6251 -0.3061 -3.2841 C.3 1 <0> 0.0285 20 H1 4.1157 -1.0311 -2.6347 H 1 <0> 0.1435 21 C18 3.9563 -0.6007 -4.7684 C.3 1 <0> -0.1365 22 C19 5.3480 0.0685 -4.9177 C.3 1 <0> -0.1417 23 C20 5.2330 1.3151 -4.0153 C.3 1 <0> -0.0125 24 N1 4.1595 1.0502 -3.0375 N.4 1 <0> -0.3928 25 C21 4.6992 1.1285 -1.6735 C.3 1 <0> -0.0546 26 H2 1.7269 1.1725 0.5470 H 1 <0> 0.0614 27 H3 0.3008 2.1258 0.0720 H 1 <0> 0.0745 28 H4 0.3460 1.3229 1.6600 H 1 <0> 0.0812 29 H5 0.4123 -0.2683 2.6577 H 1 <0> 0.1244 30 H6 1.1818 -2.2617 3.8815 H 1 <0> 0.1277 31 H7 1.6817 -4.3400 2.6593 H 1 <0> 0.1264 32 H8 1.4113 -4.4252 0.2133 H 1 <0> 0.1251 33 H9 0.6338 -2.4343 -1.0095 H 1 <0> 0.1250 34 H10 -1.4930 0.3847 2.2091 H 1 <0> 0.1310 35 H11 -3.9452 0.5450 2.3610 H 1 <0> 0.1386 36 H12 -4.2418 -0.0247 -1.8574 H 1 <0> 0.1369 37 H13 -1.7889 -0.1740 -2.0087 H 1 <0> 0.1388 38 H14 2.2054 0.8831 -1.2839 H 1 <0> 0.0488 39 H15 2.2789 -0.8695 -0.9818 H 1 <0> 0.0712 40 H16 1.7167 -1.3026 -3.3577 H 1 <0> 0.1220 41 H17 1.6432 0.4500 -3.6598 H 1 <0> 0.0985 42 H18 4.0177 -1.6738 -4.9492 H 1 <0> 0.1189 43 H19 3.2264 -0.1357 -5.4310 H 1 <0> 0.1020 44 H20 6.1351 -0.5951 -4.5597 H 1 <0> 0.0995 45 H21 5.5275 0.3575 -5.9532 H 1 <0> 0.1145 46 H22 6.1749 1.4830 -3.4932 H 1 <0> 0.1327 47 H23 4.9801 2.1872 -4.6183 H 1 <0> 0.1325 48 H24 5.4996 0.3978 -1.5570 H 1 <0> 0.1249 49 H25 5.0921 2.1294 -1.4951 H 1 <0> 0.1263 50 H26 3.9063 0.9163 -0.9563 H 1 <0> 0.1210 51 H27 3.4231 1.7308 -3.1496 H 1 <0> 0.4251 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 9 1 7 2 16 1 8 3 8 ar 9 3 4 ar 10 4 5 ar 11 4 29 1 12 5 6 ar 13 5 30 1 14 6 7 ar 15 6 31 1 16 7 8 ar 17 7 32 1 18 8 33 1 19 9 14 ar 20 9 10 ar 21 10 11 ar 22 10 34 1 23 11 12 ar 24 11 35 1 25 12 13 ar 26 12 15 1 27 13 14 ar 28 13 36 1 29 14 37 1 30 16 17 1 31 17 18 1 32 17 38 1 33 17 39 1 34 18 19 1 35 18 40 1 36 18 41 1 37 19 20 1 38 19 24 1 39 19 21 1 40 21 22 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 51 1 51 25 48 1 52 25 49 1 53 25 50 1 @MOLECULE ZINC00388081 18 18 0 0 0 SMALL USER_CHARGES 2-(3H-imidazol-4-yl)ethanamine @ATOM 1 C1 -0.1629 -0.1148 3.0873 C.2 1 <0> 0.0085 2 C2 0.0000 1.0800 2.4877 C.2 1 <0> -0.0665 3 N1 0.9506 1.7562 3.2038 N.pl3 1 <0> -0.5695 4 H1 1.2930 2.6765 3.0145 H 1 <0> 0.4285 5 C3 1.3396 0.9484 4.2137 C.2 1 <0> 0.2164 6 N2 0.6718 -0.1701 4.1358 N.2 1 <0> -0.4906 7 C4 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0628 8 C5 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0026 9 H2 -0.8443 -0.8930 2.7768 H 1 <0> 0.1733 10 H3 2.0809 1.1881 4.9616 H 1 <0> 0.2169 11 H4 -0.7436 2.6691 1.2728 H 1 <0> 0.0931 12 H5 -1.7514 1.2020 1.2746 H 1 <0> 0.1102 13 H6 0.0021 -0.0041 0.0020 H 1 <0> 0.1411 14 H7 1.0099 1.4631 0.0003 H 1 <0> 0.1296 15 H8 -0.2694 1.2597 -2.0273 H 1 <0> 0.4429 16 H9 -1.6917 1.2898 -1.1659 H 1 <0> 0.4391 17 N3 -0.7207 1.5974 -1.1788 N.4 1 <0> -0.6467 18 H10 -0.6943 2.6238 -1.1711 H 1 <0> 0.4391 @BOND 1 1 6 1 2 1 2 2 3 1 9 1 4 2 3 1 5 2 7 1 6 3 4 1 7 3 5 1 8 5 6 2 9 5 10 1 10 7 8 1 11 7 11 1 12 7 12 1 13 8 13 1 14 8 14 1 15 8 17 1 16 15 17 1 17 16 17 1 18 17 18 1 @MOLECULE ZINC18279893 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0448 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0831 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1117 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0539 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1109 6 C4 -1.4083 -2.0627 -0.1213 C.3 1 <0> 0.0504 7 H3 -1.0427 -2.4264 0.8390 H 1 <0> 0.1229 8 C5 -2.8241 -2.5907 -0.3611 C.3 1 <0> 0.0813 9 H4 -3.4617 -2.3156 0.4791 H 1 <0> 0.1125 10 C6 -2.7846 -4.1144 -0.4938 C.3 1 <0> 0.0472 11 O1 -4.1176 -4.6179 -0.6012 O.3 1 <0> -0.5661 12 O2 -3.3476 -2.0213 -1.5627 O.3 1 <0> -0.5282 13 O3 -0.5458 -2.5217 -1.1641 O.3 1 <0> -0.5450 14 O4 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5288 15 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5426 16 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5657 17 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0638 18 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0481 19 H7 -2.2203 -4.3869 -1.3857 H 1 <0> 0.0549 20 H8 -2.3039 -4.5433 0.3854 H 1 <0> 0.0549 21 H9 -4.1690 -5.5796 -0.6886 H 1 <0> 0.3816 22 H10 -2.8293 -2.2255 -2.3531 H 1 <0> 0.3631 23 H11 -0.8112 -2.2351 -2.0487 H 1 <0> 0.3681 24 H12 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3690 25 H13 0.1188 -0.2046 2.0138 H 1 <0> 0.3729 26 H14 1.3852 2.9853 0.0049 H 1 <0> 0.3815 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 19 1 19 10 20 1 20 11 21 1 21 12 22 1 22 13 23 1 23 14 24 1 24 15 25 1 25 16 26 1 @MOLECULE ZINC00402909 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.2994 2.5772 -0.4390 C.3 1 <0> -0.1110 2 C2 0.9663 1.1067 -0.1790 C.3 1 <0> -0.1354 3 H1 1.5010 0.7641 0.7069 H 1 <0> 0.0685 4 C3 1.3824 0.2795 -1.3680 C.ar 1 <0> 0.0119 5 C4 0.8371 0.5358 -2.6128 C.ar 1 <0> -0.1422 6 C5 1.2170 -0.2208 -3.7057 C.ar 1 <0> -0.0845 7 C6 2.1426 -1.2357 -3.5567 C.ar 1 <0> -0.1654 8 C7 2.6911 -1.4949 -2.3091 C.ar 1 <0> 0.1146 9 C8 2.3123 -0.7301 -1.2147 C.ar 1 <0> -0.1916 10 O1 3.6016 -2.4926 -2.1598 O.3 1 <0> -0.2669 11 C9 4.1047 -2.7165 -0.9176 C.ar 1 <0> 0.0912 12 C10 3.4731 -3.6082 -0.0623 C.ar 1 <0> -0.1234 13 C11 3.9866 -3.8340 1.2000 C.ar 1 <0> -0.1056 14 C12 5.1286 -3.1721 1.6118 C.ar 1 <0> -0.1225 15 C13 5.7596 -2.2827 0.7617 C.ar 1 <0> -0.1093 16 C14 5.2540 -2.0582 -0.5041 C.ar 1 <0> -0.1282 17 C15 -0.5172 0.9590 0.0412 C.2 1 <0> 0.5037 18 O2 -1.2410 1.9390 -0.0055 O.co2 1 <0> -0.6912 19 O3 -0.9936 -0.1406 0.2661 O.co2 1 <0> -0.6931 20 H2 2.3724 2.6840 -0.5983 H 1 <0> 0.0326 21 H3 0.7647 2.9197 -1.3250 H 1 <0> 0.0548 22 H4 0.9984 3.1754 0.4210 H 1 <0> 0.0552 23 H5 0.1130 1.3283 -2.7313 H 1 <0> 0.1239 24 H6 0.7897 -0.0186 -4.6767 H 1 <0> 0.1255 25 H7 2.4385 -1.8269 -4.4107 H 1 <0> 0.1240 26 H8 2.7409 -0.9272 -0.2432 H 1 <0> 0.1212 27 H9 2.5807 -4.1249 -0.3832 H 1 <0> 0.1315 28 H10 3.4954 -4.5279 1.8661 H 1 <0> 0.1293 29 H11 5.5282 -3.3498 2.5993 H 1 <0> 0.1257 30 H12 6.6513 -1.7667 1.0858 H 1 <0> 0.1277 31 H13 5.7500 -1.3671 -1.1695 H 1 <0> 0.1291 @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 17 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 23 1 12 6 7 ar 13 6 24 1 14 7 8 ar 15 7 25 1 16 8 9 ar 17 8 10 1 18 9 26 1 19 10 11 1 20 11 16 ar 21 11 12 ar 22 12 13 ar 23 12 27 1 24 13 14 ar 25 13 28 1 26 14 15 ar 27 14 29 1 28 15 16 ar 29 15 30 1 30 16 31 1 31 17 18 2 32 17 19 1 @MOLECULE ZINC18279854 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.2967 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.1927 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5357 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6617 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5130 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6107 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> -0.8124 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2630 10 H1 3.4390 3.1645 -0.1161 H 1 <0> 0.1364 11 C6 4.4034 1.7823 1.2646 C.3 1 <0> 0.2197 12 C7 5.8715 1.7120 0.7880 C.3 1 <0> 0.0516 13 H2 6.2864 0.7214 0.9741 H 1 <0> 0.1128 14 C8 5.7870 1.9870 -0.7298 C.3 1 <0> 0.0916 15 H3 5.9566 3.0441 -0.9339 H 1 <0> 0.1072 16 O2 4.4403 1.6153 -1.0998 O.3 1 <0> -0.3204 17 C9 6.8055 1.1298 -1.4839 C.3 1 <0> 0.0862 18 O3 6.7924 1.4823 -2.8687 O.3 1 <0> -0.5647 19 O4 6.6574 2.7129 1.4379 O.3 1 <0> -0.5328 20 F1 4.2407 2.8089 2.2010 F 1 <0> -0.1757 21 F2 4.0045 0.5555 1.8059 F 1 <0> -0.1575 22 H4 -0.9547 1.9414 0.0261 H 1 <0> 0.1605 23 H5 1.1700 3.1577 0.0075 H 1 <0> 0.1784 24 H6 -2.0255 -0.2412 0.0201 H 1 <0> 0.4160 25 H7 -1.1611 -1.6818 0.0041 H 1 <0> 0.4144 26 H8 7.8006 1.3032 -1.0742 H 1 <0> 0.0738 27 H9 6.5461 0.0768 -1.3746 H 1 <0> 0.0665 28 H10 7.4155 0.9773 -3.4090 H 1 <0> 0.3879 29 H11 6.6942 2.6209 2.3999 H 1 <0> 0.3955 @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 20 1 19 11 21 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 ZINC00402979 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2179 1.8012 -0.1444 C.3 1 <0> -0.1683 2 C2 0.1104 0.2786 -0.0396 C.3 1 <0> -0.1610 3 C3 0.6480 -0.3602 -1.3217 C.3 1 <0> -0.0127 4 H1 1.6601 -0.0015 -1.5096 H 1 <0> 0.1529 5 C4 0.6672 -1.8819 -1.1642 C.3 1 <0> 0.1425 6 H2 0.9655 -2.3410 -2.1067 H 1 <0> 0.1311 7 C5 1.6495 -2.2630 -0.0867 C.ar 1 <0> -0.1331 8 C6 1.2528 -2.2685 1.2377 C.ar 1 <0> -0.1005 9 C7 2.1500 -2.6174 2.2298 C.ar 1 <0> -0.1221 10 C8 3.4502 -2.9630 1.8977 C.ar 1 <0> 0.1045 11 C9 3.8493 -2.9579 0.5647 C.ar 1 <0> 0.0914 12 C10 2.9436 -2.6119 -0.4252 C.ar 1 <0> -0.1148 13 O1 5.1243 -3.2964 0.2338 O.3 1 <0> -0.4845 14 O2 4.3342 -3.3060 2.8725 O.3 1 <0> -0.4848 15 O3 -0.6374 -2.3399 -0.8031 O.3 1 <0> -0.5436 16 N1 -0.2181 0.0043 -2.4508 N.4 1 <0> -0.5020 17 C11 0.3742 -0.4887 -3.7014 C.3 1 <0> 0.0175 18 C12 -0.5874 -0.2217 -4.8612 C.3 1 <0> -0.1827 19 C13 1.6974 0.2349 -3.9591 C.3 1 <0> -0.1855 20 H3 1.2674 2.0874 -0.2133 H 1 <0> 0.0746 21 H4 -0.3108 2.1423 -1.0345 H 1 <0> 0.0510 22 H5 -0.2262 2.2585 0.7397 H 1 <0> 0.0865 23 H6 0.6948 -0.0691 0.8123 H 1 <0> 0.1193 24 H7 -0.9336 -0.0034 0.0967 H 1 <0> 0.0907 25 H8 0.2397 -1.9993 1.4978 H 1 <0> 0.1313 26 H9 1.8378 -2.6202 3.2636 H 1 <0> 0.1439 27 H10 3.2498 -2.6107 -1.4609 H 1 <0> 0.1374 28 H11 5.2487 -4.2397 0.0617 H 1 <0> 0.3969 29 H12 4.3457 -4.2508 3.0784 H 1 <0> 0.3988 30 H13 -0.9677 -1.9712 0.0276 H 1 <0> 0.3876 31 H14 -1.1290 -0.4106 -2.3236 H 1 <0> 0.4296 32 H15 0.5560 -1.5603 -3.6196 H 1 <0> 0.1390 33 H16 -0.7692 0.8499 -4.9430 H 1 <0> 0.0815 34 H17 -0.1479 -0.5875 -5.7891 H 1 <0> 0.1079 35 H18 -1.5300 -0.7372 -4.6776 H 1 <0> 0.0832 36 H19 2.4182 -0.0408 -3.1893 H 1 <0> 0.0805 37 H20 2.0834 -0.0511 -4.9375 H 1 <0> 0.1085 38 H21 1.5333 1.3122 -3.9340 H 1 <0> 0.0824 39 H22 -0.3090 1.0083 -2.4946 H 1 <0> 0.4250 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 5 1 10 3 16 1 11 5 6 1 12 5 7 1 13 5 15 1 14 7 12 ar 15 7 8 ar 16 8 9 ar 17 8 25 1 18 9 10 ar 19 9 26 1 20 10 11 ar 21 10 14 1 22 11 12 ar 23 11 13 1 24 12 27 1 25 13 28 1 26 14 29 1 27 15 30 1 28 16 17 1 29 16 31 1 30 16 39 1 31 17 18 1 32 17 19 1 33 17 32 1 34 18 33 1 35 18 34 1 36 18 35 1 37 19 36 1 38 19 37 1 39 19 38 1 @MOLECULE ZINC01530594 37 39 0 0 0 SMALL USER_CHARGES 8-[2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino-7-oxo-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylic acid @ATOM 1 C1 -5.0264 3.3888 -0.0422 C.3 1 <0> 0.0324 2 O1 -3.6939 2.8738 -0.0063 O.3 1 <0> -0.1799 3 N1 -3.6182 1.4639 -0.1132 N.2 1 <0> -0.2764 4 C2 -2.4586 0.8703 -0.0934 C.2 1 <0> 0.1743 5 C3 -2.3839 -0.6065 -0.0856 C.2 1 <0> 0.1350 6 C4 -3.5119 -1.3587 -0.2780 C.2 1 <0> -0.1802 7 S1 -2.8344 -3.0096 -0.1699 S.3 1 <0> 0.0191 8 C5 -1.1346 -2.5387 0.1176 C.2 1 <0> 0.4000 9 N2 -1.2174 -1.2218 0.1032 N.2 1 <0> -0.5815 10 N3 -0.0229 -3.3435 0.3017 N.pl3 1 <0> -0.7886 11 C6 -1.2145 1.6752 -0.0787 C.2 1 <0> 0.5361 12 O2 -1.2741 2.8841 0.0290 O.2 1 <0> -0.5025 13 N4 -0.0167 1.0664 -0.1847 N.am 1 <0> -0.6912 14 C7 1.2062 1.8674 -0.2798 C.3 1 <0> 0.1172 15 H1 1.0253 2.8614 -0.6890 H 1 <0> 0.1492 16 C8 2.3538 1.1344 -0.9550 C.3 1 <0> 0.1428 17 H2 2.2077 0.0673 -1.1226 H 1 <0> 0.1342 18 N5 3.0884 1.5271 0.2871 N.am 1 <0> -0.5631 19 C9 2.0106 1.8853 1.0011 C.2 1 <0> 0.5420 20 O3 1.7807 2.1213 2.1684 O.2 1 <0> -0.4312 21 C10 4.4879 1.5559 0.4451 C.2 1 <0> 0.1001 22 C11 5.2842 1.6020 -0.6100 C.2 1 <0> -0.2075 23 C12 4.9123 1.5801 -2.0570 C.3 1 <0> -0.0267 24 S2 3.1698 2.0370 -2.3145 S.3 1 <0> -0.2391 25 C13 5.0704 1.5350 1.7990 C.2 1 <0> 0.4883 26 O4 4.3441 1.4931 2.7723 O.co2 1 <0> -0.5985 27 H3 -5.4975 3.1120 -0.9853 H 1 <0> 0.0517 28 H4 -5.5994 2.9722 0.7862 H 1 <0> 0.0523 29 H5 -4.9986 4.4749 0.0451 H 1 <0> 0.1030 30 H6 -4.5302 -1.0419 -0.4486 H 1 <0> 0.2065 31 H7 -0.1147 -4.3090 0.2831 H 1 <0> 0.4248 32 H8 0.8476 -2.9418 0.4491 H 1 <0> 0.4227 33 H9 0.0353 0.0980 -0.2021 H 1 <0> 0.4203 34 H10 6.3414 1.6632 -0.3979 H 1 <0> 0.1452 35 H11 5.5470 2.2823 -2.5974 H 1 <0> 0.1175 36 H12 5.0785 0.5776 -2.4511 H 1 <0> 0.0939 37 O5 6.4085 1.5623 1.9574 O.co2 1 <0> -0.7418 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 3 4 2 7 4 5 1 8 4 11 1 9 5 9 1 10 5 6 2 11 6 7 1 12 6 30 1 13 7 8 1 14 8 9 2 15 8 10 1 16 10 31 1 17 10 32 1 18 11 12 2 19 11 13 am 20 13 14 1 21 13 33 1 22 14 15 1 23 14 19 1 24 14 16 1 25 16 17 1 26 16 24 1 27 16 18 1 28 18 19 am 29 18 21 1 30 19 20 2 31 21 22 2 32 21 25 1 33 22 23 1 34 22 34 1 35 23 24 1 36 23 35 1 37 23 36 1 38 25 26 2 39 25 37 1 @MOLECULE ZINC00402980 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5544 -0.3211 -0.3863 C.3 1 <0> -0.1572 2 C2 -0.0638 -0.1123 -0.1118 C.3 1 <0> -0.1398 3 C3 0.7496 -0.6074 -1.3094 C.3 1 <0> -0.0121 4 H1 0.4042 -0.1080 -2.2146 H 1 <0> 0.1528 5 C4 0.5675 -2.1191 -1.4597 C.3 1 <0> 0.1409 6 H2 -0.4715 -2.3371 -1.7069 H 1 <0> 0.1541 7 C5 1.4628 -2.6258 -2.5610 C.ar 1 <0> -0.1554 8 C6 2.7783 -2.9502 -2.2861 C.ar 1 <0> -0.1391 9 C7 3.6036 -3.4154 -3.2928 C.ar 1 <0> -0.1142 10 C8 3.1126 -3.5581 -4.5807 C.ar 1 <0> 0.1041 11 C9 1.7884 -3.2320 -4.8573 C.ar 1 <0> 0.1019 12 C10 0.9652 -2.7708 -3.8426 C.ar 1 <0> -0.1080 13 O1 1.3019 -3.3703 -6.1197 O.3 1 <0> -0.4832 14 O2 3.9233 -4.0152 -5.5723 O.3 1 <0> -0.4837 15 O3 0.9106 -2.7646 -0.2319 O.3 1 <0> -0.5247 16 N1 2.1709 -0.3043 -1.0949 N.4 1 <0> -0.5114 17 C11 2.3647 1.1518 -1.0831 C.3 1 <0> 0.0190 18 C12 3.8187 1.4699 -0.7284 C.3 1 <0> -0.1847 19 C13 2.0409 1.7206 -2.4660 C.3 1 <0> -0.1849 20 H3 -1.8565 0.2907 -1.2364 H 1 <0> 0.0666 21 H4 -1.7388 -1.3716 -0.6110 H 1 <0> 0.0698 22 H5 -2.1299 -0.0311 0.4928 H 1 <0> 0.0803 23 H6 0.1314 0.9483 0.0465 H 1 <0> 0.0889 24 H7 0.2235 -0.6715 0.7786 H 1 <0> 0.0968 25 H8 3.1622 -2.8395 -1.2827 H 1 <0> 0.1267 26 H9 4.6311 -3.6674 -3.0756 H 1 <0> 0.1466 27 H10 -0.0640 -2.5206 -4.0538 H 1 <0> 0.1449 28 H11 0.9186 -4.2394 -6.3005 H 1 <0> 0.4012 29 H12 3.9154 -4.9767 -5.6749 H 1 <0> 0.4017 30 H13 1.8232 -2.6138 0.0502 H 1 <0> 0.3685 31 H14 2.4675 -0.6903 -0.2111 H 1 <0> 0.4199 32 H15 1.7034 1.6003 -0.3417 H 1 <0> 0.1436 33 H16 4.4800 1.0213 -1.4698 H 1 <0> 0.0815 34 H17 3.9625 2.5503 -0.7196 H 1 <0> 0.1096 35 H18 4.0494 1.0646 0.2568 H 1 <0> 0.0827 36 H19 1.0051 1.4940 -2.7186 H 1 <0> 0.0810 37 H20 2.1847 2.8011 -2.4572 H 1 <0> 0.1092 38 H21 2.7022 1.2721 -3.2073 H 1 <0> 0.0820 39 H22 2.7175 -0.7103 -1.8396 H 1 <0> 0.4240 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 5 1 10 3 16 1 11 5 6 1 12 5 7 1 13 5 15 1 14 7 12 ar 15 7 8 ar 16 8 9 ar 17 8 25 1 18 9 10 ar 19 9 26 1 20 10 11 ar 21 10 14 1 22 11 12 ar 23 11 13 1 24 12 27 1 25 13 28 1 26 14 29 1 27 15 30 1 28 16 17 1 29 16 31 1 30 16 39 1 31 17 18 1 32 17 19 1 33 17 32 1 34 18 33 1 35 18 34 1 36 18 35 1 37 19 36 1 38 19 37 1 39 19 38 1 @MOLECULE ZINC00402981 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6670 0.5967 -2.0890 C.3 1 <0> -0.1665 2 C2 0.8247 0.4084 -1.8060 C.3 1 <0> -0.1503 3 C3 1.2196 -1.0413 -2.0951 C.3 1 <0> -0.0165 4 H1 0.8696 -1.3220 -3.0884 H 1 <0> 0.1510 5 C4 0.5831 -1.9611 -1.0512 C.3 1 <0> 0.1438 6 H2 1.0894 -2.9263 -1.0605 H 1 <0> 0.1328 7 C5 -0.8756 -2.1558 -1.3759 C.ar 1 <0> -0.1277 8 C6 -1.8395 -1.8389 -0.4369 C.ar 1 <0> -0.0940 9 C7 -3.1789 -2.0157 -0.7300 C.ar 1 <0> -0.1214 10 C8 -3.5578 -2.5111 -1.9673 C.ar 1 <0> 0.1017 11 C9 -2.5876 -2.8295 -2.9127 C.ar 1 <0> 0.0915 12 C10 -1.2471 -2.6454 -2.6142 C.ar 1 <0> -0.1279 13 O1 -2.9545 -3.3160 -4.1285 O.3 1 <0> -0.4829 14 O2 -4.8750 -2.6860 -2.2571 O.3 1 <0> -0.4836 15 O3 0.7080 -1.3701 0.2439 O.3 1 <0> -0.5424 16 N1 2.6816 -1.1716 -2.0361 N.4 1 <0> -0.5031 17 C11 3.2871 -0.3913 -3.1235 C.3 1 <0> 0.0188 18 C12 4.8116 -0.4652 -3.0168 C.3 1 <0> -0.1836 19 C13 2.8418 -0.9634 -4.4709 C.3 1 <0> -0.1854 20 H3 -0.9080 0.1741 -3.0645 H 1 <0> 0.0662 21 H4 -1.2496 0.0900 -1.3196 H 1 <0> 0.0766 22 H5 -0.9063 1.6601 -2.0846 H 1 <0> 0.0785 23 H6 1.4028 1.0766 -2.4443 H 1 <0> 0.0935 24 H7 1.0281 0.6387 -0.7602 H 1 <0> 0.0942 25 H8 -1.5455 -1.4528 0.5279 H 1 <0> 0.1408 26 H9 -3.9299 -1.7681 0.0056 H 1 <0> 0.1438 27 H10 -0.4922 -2.8882 -3.3475 H 1 <0> 0.1323 28 H11 -3.0998 -2.6332 -4.7977 H 1 <0> 0.3932 29 H12 -5.2954 -1.9132 -2.6584 H 1 <0> 0.3965 30 H13 0.2799 -0.5069 0.3252 H 1 <0> 0.3896 31 H14 3.0146 -0.8260 -1.1484 H 1 <0> 0.4310 32 H15 2.9675 0.6479 -3.0466 H 1 <0> 0.1403 33 H16 5.1312 -1.5045 -3.0937 H 1 <0> 0.0824 34 H17 5.2608 0.1137 -3.8237 H 1 <0> 0.1075 35 H18 5.1288 -0.0577 -2.0569 H 1 <0> 0.0826 36 H19 1.7558 -0.9107 -4.5469 H 1 <0> 0.0789 37 H20 3.2911 -0.3845 -5.2778 H 1 <0> 0.1077 38 H21 3.1615 -2.0027 -4.5478 H 1 <0> 0.0835 39 H22 2.9371 -2.1426 -2.1362 H 1 <0> 0.4266 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 2 23 1 7 2 24 1 8 3 4 1 9 3 5 1 10 3 16 1 11 5 6 1 12 5 7 1 13 5 15 1 14 7 12 ar 15 7 8 ar 16 8 9 ar 17 8 25 1 18 9 10 ar 19 9 26 1 20 10 11 ar 21 10 14 1 22 11 12 ar 23 11 13 1 24 12 27 1 25 13 28 1 26 14 29 1 27 15 30 1 28 16 17 1 29 16 31 1 30 16 39 1 31 17 18 1 32 17 19 1 33 17 32 1 34 18 33 1 35 18 34 1 36 18 35 1 37 19 36 1 38 19 37 1 39 19 38 1 @MOLECULE ZINC00075126 42 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1124 2 C2 0.0021 -0.0041 0.0020 C.cat 1 <0> 0.2979 3 N1 0.0080 -0.7588 -1.0626 N.pl3 1 <0> -0.4737 4 C3 0.0275 -2.0475 -0.6911 C.2 1 <0> -0.0205 5 C4 0.0339 -2.0930 0.6548 C.2 1 <0> 0.0808 6 N2 0.0232 -0.7970 1.0950 N.pl3 1 <0> -0.4033 7 C5 0.0304 -0.3529 2.4910 C.3 1 <0> 0.1075 8 C6 -1.4059 -0.0982 2.9525 C.3 1 <0> -0.1549 9 H1 -1.8841 0.6077 2.2734 H 1 <0> 0.1159 10 C7 -1.3885 0.4885 4.3640 C.3 1 <0> -0.1033 11 C8 -2.8183 0.7509 4.8527 C.3 1 <0> -0.0678 12 C9 -3.5900 -0.5440 4.7622 C.2 1 <0> 0.1608 13 C10 -3.2525 -1.5391 3.8511 C.2 1 <0> -0.2929 14 C11 -4.1973 -2.6242 4.0575 C.ar 1 <0> -0.0457 15 C12 -4.3599 -3.8715 3.4560 C.ar 1 <0> -0.0764 16 C13 -5.3958 -4.6619 3.9235 C.ar 1 <0> -0.1247 17 C14 -6.2353 -4.2398 4.9399 C.ar 1 <0> -0.1031 18 C15 -6.0913 -3.0056 5.5500 C.ar 1 <0> -0.1109 19 C16 -5.0557 -2.1905 5.0985 C.ar 1 <0> 0.0674 20 N3 -4.6518 -0.9388 5.4840 N.pl3 1 <0> -0.4386 21 C17 -5.2885 -0.1432 6.5366 C.3 1 <0> 0.0582 22 C18 -2.1743 -1.4014 2.9445 C.2 1 <0> 0.4351 23 O1 -1.8781 -2.2996 2.1833 O.2 1 <0> -0.4834 24 H2 1.0042 1.8801 0.0026 H 1 <0> 0.1202 25 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.1154 26 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.1111 27 H5 0.0365 -2.8993 -1.3550 H 1 <0> 0.2206 28 H6 0.0489 -2.9814 1.2688 H 1 <0> 0.2208 29 H7 0.4812 -1.1244 3.1154 H 1 <0> 0.1274 30 H8 0.6082 0.5674 2.5767 H 1 <0> 0.1264 31 H9 -0.8997 -0.2132 5.0399 H 1 <0> 0.0860 32 H10 -0.8320 1.4257 4.3579 H 1 <0> 0.0979 33 H11 -2.7965 1.0950 5.8867 H 1 <0> 0.1003 34 H12 -3.2899 1.5053 4.2230 H 1 <0> 0.1037 35 H13 -3.7083 -4.2053 2.6621 H 1 <0> 0.1362 36 H14 -5.5535 -5.6351 3.4825 H 1 <0> 0.1266 37 H15 -7.0290 -4.8948 5.2675 H 1 <0> 0.1297 38 H16 -6.7537 -2.6880 6.3417 H 1 <0> 0.1330 39 H17 -6.0755 0.4723 6.1009 H 1 <0> 0.0853 40 H18 -5.7197 -0.8087 7.2844 H 1 <0> 0.0946 41 H19 -4.5439 0.4986 7.0075 H 1 <0> 0.0930 42 H20 -0.0004 -0.4384 -1.9781 H 1 <0> 0.4599 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 42 1 9 4 5 2 10 4 27 1 11 5 6 1 12 5 28 1 13 6 7 1 14 7 8 1 15 7 29 1 16 7 30 1 17 8 9 1 18 8 22 1 19 8 10 1 20 10 11 1 21 10 31 1 22 10 32 1 23 11 12 1 24 11 33 1 25 11 34 1 26 12 20 1 27 12 13 2 28 13 14 1 29 13 22 1 30 14 19 ar 31 14 15 ar 32 15 16 ar 33 15 35 1 34 16 17 ar 35 16 36 1 36 17 18 ar 37 17 37 1 38 18 19 ar 39 18 38 1 40 19 20 1 41 20 21 1 42 21 39 1 43 21 40 1 44 21 41 1 45 22 23 2 @MOLECULE ZINC00403010 49 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1849 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0257 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1409 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1422 5 C4 0.6303 -2.0233 -1.3286 C.3 1 <0> -0.0892 6 C5 1.3357 -2.5093 -2.5685 C.ar 1 <0> -0.1025 7 C6 0.6379 -2.6389 -3.7547 C.ar 1 <0> -0.1130 8 C7 1.2849 -3.0847 -4.8920 C.ar 1 <0> -0.1133 9 C8 2.6299 -3.4004 -4.8432 C.ar 1 <0> -0.1109 10 C9 3.3279 -3.2700 -3.6572 C.ar 1 <0> -0.1146 11 C10 2.6818 -2.8201 -2.5209 C.ar 1 <0> -0.1174 12 N1 0.7126 -0.4907 1.1921 N.4 1 <0> -0.5054 13 C11 -0.0398 -0.1189 2.3978 C.3 1 <0> -0.0488 14 C12 0.7001 -0.6257 3.6373 C.3 1 <0> 0.1386 15 H2 1.6931 -0.1778 3.6761 H 1 <0> 0.1331 16 C13 -0.0717 -0.2443 4.8741 C.ar 1 <0> -0.1629 17 C14 -1.0995 -1.0574 5.3237 C.ar 1 <0> -0.0620 18 C15 -1.8139 -0.7187 6.4555 C.ar 1 <0> -0.1467 19 C16 -1.5055 0.4410 7.1512 C.ar 1 <0> 0.1954 20 C17 -0.4664 1.2659 6.7000 C.ar 1 <0> -0.1631 21 C18 0.2515 0.9086 5.5559 C.ar 1 <0> -0.0521 22 C19 -0.1292 2.5019 7.4317 C.2 1 <0> 0.5567 23 O1 -0.7535 2.8073 8.4293 O.2 1 <0> -0.5101 24 N2 0.8709 3.2924 6.9942 N.am 1 <0> -0.8513 25 O2 -2.2069 0.7753 8.2632 O.3 1 <0> -0.4745 26 O3 0.8214 -2.0480 3.5713 O.3 1 <0> -0.5462 27 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0835 28 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.1080 29 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0819 30 H6 0.2444 -0.0644 -2.1377 H 1 <0> 0.1156 31 H7 1.7648 -0.1951 -1.2215 H 1 <0> 0.0918 32 H8 1.1041 -2.4564 -0.4477 H 1 <0> 0.0665 33 H9 -0.4163 -2.3257 -1.3639 H 1 <0> 0.0871 34 H10 -0.4128 -2.3922 -3.7929 H 1 <0> 0.1229 35 H11 0.7396 -3.1866 -5.8187 H 1 <0> 0.1276 36 H12 3.1352 -3.7494 -5.7316 H 1 <0> 0.1276 37 H13 4.3785 -3.5170 -3.6190 H 1 <0> 0.1267 38 H14 3.2280 -2.7146 -1.5952 H 1 <0> 0.1191 39 H15 0.7982 -1.4950 1.1455 H 1 <0> 0.4299 40 H16 -0.1324 0.9660 2.4481 H 1 <0> 0.1469 41 H17 -1.0328 -0.5668 2.3589 H 1 <0> 0.1384 42 H18 -1.3434 -1.9614 4.7855 H 1 <0> 0.1331 43 H19 -2.6141 -1.3573 6.7993 H 1 <0> 0.1474 44 H20 1.0561 1.5374 5.2041 H 1 <0> 0.1349 45 H21 1.3690 3.0487 6.1983 H 1 <0> 0.3964 46 H22 1.0926 4.1050 7.4753 H 1 <0> 0.4117 47 H23 -1.8364 0.4211 9.0832 H 1 <0> 0.4079 48 H24 -0.0252 -2.5137 3.5341 H 1 <0> 0.3890 49 H25 1.6317 -0.0761 1.2281 H 1 <0> 0.4269 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 30 1 10 4 31 1 11 5 6 1 12 5 32 1 13 5 33 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 36 1 22 10 11 ar 23 10 37 1 24 11 38 1 25 12 13 1 26 12 39 1 27 12 49 1 28 13 14 1 29 13 40 1 30 13 41 1 31 14 15 1 32 14 16 1 33 14 26 1 34 16 21 ar 35 16 17 ar 36 17 18 ar 37 17 42 1 38 18 19 ar 39 18 43 1 40 19 20 ar 41 19 25 1 42 20 21 ar 43 20 22 1 44 21 44 1 45 22 23 2 46 22 24 am 47 24 45 1 48 24 46 1 49 25 47 1 50 26 48 1 @MOLECULE ZINC00403011 49 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1846 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0258 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1412 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1425 5 C4 0.6303 -2.0233 -1.3286 C.3 1 <0> -0.0886 6 C5 1.3357 -2.5093 -2.5685 C.ar 1 <0> -0.1031 7 C6 0.6379 -2.6389 -3.7547 C.ar 1 <0> -0.1130 8 C7 1.2849 -3.0847 -4.8920 C.ar 1 <0> -0.1133 9 C8 2.6299 -3.4004 -4.8432 C.ar 1 <0> -0.1107 10 C9 3.3279 -3.2700 -3.6572 C.ar 1 <0> -0.1145 11 C10 2.6818 -2.8201 -2.5209 C.ar 1 <0> -0.1175 12 N1 0.7126 -0.4907 1.1921 N.4 1 <0> -0.5060 13 C11 -0.0398 -0.1189 2.3978 C.3 1 <0> -0.0485 14 C12 0.7001 -0.6257 3.6373 C.3 1 <0> 0.1386 15 H2 0.8710 -1.6983 3.5452 H 1 <0> 0.1314 16 C13 -0.1305 -0.3530 4.8648 C.ar 1 <0> -0.1624 17 C14 -0.1401 0.9149 5.4232 C.ar 1 <0> -0.0632 18 C15 -0.8970 1.1772 6.5476 C.ar 1 <0> -0.1467 19 C16 -1.6549 0.1697 7.1261 C.ar 1 <0> 0.1955 20 C17 -1.6482 -1.1140 6.5640 C.ar 1 <0> -0.1629 21 C18 -0.8815 -1.3643 5.4232 C.ar 1 <0> -0.0513 22 C19 -2.4503 -2.1936 7.1704 C.2 1 <0> 0.5566 23 O1 -3.1196 -1.9709 8.1608 O.2 1 <0> -0.5101 24 N2 -2.4411 -3.4268 6.6266 N.am 1 <0> -0.8512 25 O2 -2.3988 0.4258 8.2312 O.3 1 <0> -0.4729 26 O3 1.9549 0.0485 3.7518 O.3 1 <0> -0.5448 27 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0837 28 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.1079 29 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0811 30 H6 0.2444 -0.0644 -2.1377 H 1 <0> 0.1157 31 H7 1.7648 -0.1951 -1.2215 H 1 <0> 0.0920 32 H8 1.1041 -2.4564 -0.4477 H 1 <0> 0.0653 33 H9 -0.4163 -2.3257 -1.3639 H 1 <0> 0.0874 34 H10 -0.4128 -2.3922 -3.7929 H 1 <0> 0.1229 35 H11 0.7396 -3.1866 -5.8187 H 1 <0> 0.1276 36 H12 3.1352 -3.7494 -5.7316 H 1 <0> 0.1277 37 H13 4.3785 -3.5170 -3.6190 H 1 <0> 0.1268 38 H14 3.2280 -2.7146 -1.5952 H 1 <0> 0.1192 39 H15 0.7982 -1.4950 1.1455 H 1 <0> 0.4264 40 H16 -0.1324 0.9660 2.4481 H 1 <0> 0.1399 41 H17 -1.0328 -0.5668 2.3589 H 1 <0> 0.1451 42 H18 0.4483 1.7027 4.9765 H 1 <0> 0.1328 43 H19 -0.8988 2.1679 6.9775 H 1 <0> 0.1475 44 H20 -0.8741 -2.3501 4.9822 H 1 <0> 0.1350 45 H21 -1.9071 -3.6045 5.8366 H 1 <0> 0.3965 46 H22 -2.9684 -4.1366 7.0253 H 1 <0> 0.4117 47 H23 -3.2993 0.7211 8.0393 H 1 <0> 0.4063 48 H24 1.8791 1.0087 3.8375 H 1 <0> 0.3893 49 H25 1.6317 -0.0761 1.2281 H 1 <0> 0.4307 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 1 9 4 30 1 10 4 31 1 11 5 6 1 12 5 32 1 13 5 33 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 36 1 22 10 11 ar 23 10 37 1 24 11 38 1 25 12 13 1 26 12 39 1 27 12 49 1 28 13 14 1 29 13 40 1 30 13 41 1 31 14 15 1 32 14 16 1 33 14 26 1 34 16 21 ar 35 16 17 ar 36 17 18 ar 37 17 42 1 38 18 19 ar 39 18 43 1 40 19 20 ar 41 19 25 1 42 20 21 ar 43 20 22 1 44 21 44 1 45 22 23 2 46 22 24 am 47 24 45 1 48 24 46 1 49 25 47 1 50 26 48 1 @MOLECULE ZINC01849548 22 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0175 1.4390 0.0100 C.3 1 <0> 0.0103 2 C2 1.4700 1.8538 -0.0020 C.3 1 <0> 0.0573 3 H1 1.8280 2.0196 1.0141 H 1 <0> 0.0902 4 C3 2.1936 0.6490 -0.6397 C.3 1 <0> 0.0594 5 H2 2.7092 0.9307 -1.5579 H 1 <0> 0.1299 6 C4 1.0555 -0.3736 -0.9118 C.3 1 <0> 0.0606 7 H3 0.7423 -0.4068 -1.9553 H 1 <0> 0.1254 8 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3476 9 C5 1.6816 -1.7038 -0.4164 C.3 1 <0> 0.0187 10 H4 2.2872 -2.1661 -1.1960 H 1 <0> 0.1436 11 C6 2.5660 -1.2051 0.7530 C.3 1 <0> 0.0329 12 O2 3.0927 0.0746 0.3124 O.3 1 <0> -0.3446 13 O3 0.6738 -2.6040 0.0485 O.3 1 <0> -0.1935 14 N1 1.0475 -3.9684 -0.0130 N.pl3 1 <0> 0.1233 15 O4 2.1384 -4.2781 -0.4323 O.2 1 <0> -0.1273 16 O5 0.2758 -4.8237 0.3539 O.3 1 <0> -0.0613 17 O6 1.6553 3.0285 -0.7943 O.3 1 <0> -0.5521 18 H5 -0.5068 1.8069 0.9118 H 1 <0> 0.1079 19 H6 -0.5239 1.8165 -0.8784 H 1 <0> 0.0802 20 H7 1.9667 -1.0819 1.6551 H 1 <0> 0.0856 21 H8 3.3839 -1.9027 0.9333 H 1 <0> 0.1116 22 H9 1.1746 3.8020 -0.4692 H 1 <0> 0.3897 @BOND 1 1 8 1 2 1 2 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 17 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 9 1 14 9 10 1 15 9 11 1 16 9 13 1 17 11 12 1 18 11 20 1 19 11 21 1 20 13 14 1 21 14 15 2 22 14 16 1 23 17 22 1 @MOLECULE ZINC01719652 53 54 0 0 0 SMALL USER_CHARGES 1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)-propan-2-ol @ATOM 1 C1 -2.5137 0.9767 0.0193 C.3 1 <0> -0.1219 2 C2 -1.2201 1.7497 0.0174 C.ar 1 <0> -0.0401 3 C3 -0.0126 1.0758 0.0080 C.ar 1 <0> -0.1493 4 C4 1.1758 1.7821 0.0004 C.ar 1 <0> -0.0751 5 C5 1.1597 3.1636 0.0080 C.ar 1 <0> -0.2162 6 C6 -0.0501 3.8419 0.0232 C.ar 1 <0> 0.1215 7 C7 -1.2415 3.1307 0.0307 C.ar 1 <0> -0.1473 8 O1 -0.0685 5.2008 0.0311 O.3 1 <0> -0.3028 9 C8 1.1957 5.8668 0.0231 C.3 1 <0> 0.0298 10 C9 0.9747 7.3807 0.0338 C.3 1 <0> 0.0856 11 H1 0.3469 7.6503 0.8830 H 1 <0> 0.1349 12 C10 2.3241 8.0923 0.1509 C.3 1 <0> -0.0374 13 C11 3.3818 10.2564 0.3967 C.3 1 <0> -0.0031 14 C12 3.1134 11.7567 0.5308 C.3 1 <0> -0.0956 15 C13 4.4231 12.4928 0.6488 C.ar 1 <0> -0.1108 16 C14 4.9765 12.7203 1.8952 C.ar 1 <0> -0.1022 17 C15 6.1806 13.3900 2.0084 C.ar 1 <0> -0.1723 18 C16 6.8299 13.8448 0.8719 C.ar 1 <0> 0.1187 19 C17 6.2701 13.6208 -0.3822 C.ar 1 <0> 0.1058 20 C18 5.0658 12.9438 -0.4890 C.ar 1 <0> -0.1656 21 O2 6.9038 14.0648 -1.5005 O.3 1 <0> -0.3007 22 C19 6.2709 13.7985 -2.7538 C.3 1 <0> 0.0251 23 O3 8.0119 14.5083 0.9819 O.3 1 <0> -0.3012 24 C20 8.5269 14.7020 2.3007 C.3 1 <0> 0.0226 25 O4 0.3311 7.7767 -1.1791 O.3 1 <0> -0.5431 26 H2 -2.8207 0.7847 1.0474 H 1 <0> 0.0782 27 H3 -3.2846 1.5570 -0.4877 H 1 <0> 0.0717 28 H4 -2.3715 0.0291 -0.5004 H 1 <0> 0.0738 29 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1291 30 H6 2.1175 1.2535 -0.0118 H 1 <0> 0.1287 31 H7 2.0884 3.7150 0.0024 H 1 <0> 0.1228 32 H8 -2.1848 3.6566 0.0426 H 1 <0> 0.1326 33 H9 1.7650 5.5765 0.9061 H 1 <0> 0.0809 34 H10 1.7483 5.5866 -0.8737 H 1 <0> 0.0763 35 H11 2.8539 7.7242 1.0295 H 1 <0> 0.1457 36 H12 2.9182 7.8939 -0.7412 H 1 <0> 0.1392 37 H13 3.9189 9.9033 1.2770 H 1 <0> 0.1343 38 H14 3.9832 10.0731 -0.4937 H 1 <0> 0.1323 39 H15 2.5763 12.1098 -0.3495 H 1 <0> 0.0954 40 H16 2.5120 11.9401 1.4212 H 1 <0> 0.0977 41 H17 4.4692 12.3702 2.7820 H 1 <0> 0.1296 42 H18 6.6130 13.5626 2.9829 H 1 <0> 0.1423 43 H19 4.6290 12.7689 -1.4611 H 1 <0> 0.1370 44 H20 6.8793 14.2049 -3.5617 H 1 <0> 0.1073 45 H21 6.1643 12.7218 -2.8855 H 1 <0> 0.0538 46 H22 5.2862 14.2658 -2.7700 H 1 <0> 0.0568 47 H23 9.4716 15.2430 2.2461 H 1 <0> 0.1082 48 H24 7.8122 15.2776 2.8890 H 1 <0> 0.0594 49 H25 8.6897 13.7333 2.7731 H 1 <0> 0.0585 50 H26 0.8343 7.5675 -1.9779 H 1 <0> 0.3904 51 N1 2.0955 9.5437 0.2817 N.4 1 <0> -0.5145 52 H27 1.5324 9.7236 1.1212 H 1 <0> 0.4351 53 H28 1.5929 9.8834 -0.5467 H 1 <0> 0.4380 @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 30 1 11 5 6 ar 12 5 31 1 13 6 7 ar 14 6 8 1 15 7 32 1 16 8 9 1 17 9 10 1 18 9 33 1 19 9 34 1 20 10 11 1 21 10 12 1 22 10 25 1 23 12 35 1 24 12 36 1 25 12 51 1 26 13 14 1 27 13 37 1 28 13 38 1 29 13 51 1 30 14 15 1 31 14 39 1 32 14 40 1 33 15 20 ar 34 15 16 ar 35 16 17 ar 36 16 41 1 37 17 18 ar 38 17 42 1 39 18 19 ar 40 18 23 1 41 19 20 ar 42 19 21 1 43 20 43 1 44 21 22 1 45 22 44 1 46 22 45 1 47 22 46 1 48 23 24 1 49 24 47 1 50 24 48 1 51 24 49 1 52 25 50 1 53 51 52 1 54 51 53 1 @MOLECULE ZINC03809192 70 72 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3679 1.5402 -0.4399 C.3 1 <0> -0.1487 2 C2 0.2023 0.0937 0.0302 C.3 1 <0> -0.1208 3 C3 1.0206 -0.1253 1.3043 C.3 1 <0> -0.1494 4 C4 -1.2745 -0.1829 0.3187 C.3 1 <0> 0.1161 5 N1 -1.4537 -1.6034 0.6291 N.pl3 1 <0> -0.9867 6 C5 -1.2714 -2.0819 2.0018 C.3 1 <0> 0.0865 7 C6 -2.5657 -1.8736 2.7906 C.3 1 <0> 0.0797 8 H1 -2.8629 -0.8265 2.7312 H 1 <0> 0.1147 9 C7 -2.3382 -2.2568 4.2543 C.3 1 <0> 0.1410 10 H2 -1.4926 -1.6942 4.6500 H 1 <0> 0.1038 11 C8 -2.0430 -3.7551 4.3492 C.3 1 <0> -0.1081 12 C9 -1.6984 -4.1100 5.7726 C.ar 1 <0> -0.0639 13 C10 -0.3851 -4.0540 6.2004 C.ar 1 <0> -0.1052 14 C11 -0.0690 -4.3796 7.5061 C.ar 1 <0> -0.1122 15 C12 -1.0662 -4.7607 8.3843 C.ar 1 <0> -0.1191 16 C13 -2.3797 -4.8159 7.9567 C.ar 1 <0> -0.1148 17 C14 -2.6963 -4.4862 6.6522 C.ar 1 <0> -0.1102 18 N2 -3.5393 -1.9455 5.0330 N.am 1 <0> -0.6992 19 C15 -3.4423 -1.7111 6.3567 C.2 1 <0> 0.6446 20 O1 -2.3586 -1.7580 6.9042 O.2 1 <0> -0.5481 21 O2 -4.5462 -1.4249 7.0723 O.3 1 <0> -0.3520 22 C16 -4.3696 -1.1876 8.4704 C.3 1 <0> 0.0774 23 H3 -3.3809 -0.7744 8.6701 H 1 <0> 0.1032 24 C17 -5.4810 -0.2504 9.0166 C.3 1 <0> -0.1545 25 C18 -5.5484 -0.7053 10.4963 C.3 1 <0> 0.0521 26 O3 -5.3312 -2.1248 10.4625 O.3 1 <0> -0.3762 27 C19 -4.5981 -2.4817 9.2805 C.3 1 <0> 0.0369 28 O4 -3.5974 -2.6937 2.2383 O.3 1 <0> -0.5483 29 S1 -1.8623 -2.6682 -0.5715 S.o2 1 <0> 2.6994 30 O5 -2.4948 -3.7717 0.0622 O.2 1 <0> -0.9529 31 O6 -2.4979 -1.9078 -1.5898 O.2 1 <0> -0.9584 32 C20 -0.3597 -3.2772 -1.2614 C.ar 1 <0> -0.7371 33 C21 0.2301 -2.6155 -2.3228 C.ar 1 <0> 0.0283 34 C22 1.4078 -3.0901 -2.8659 C.ar 1 <0> -0.2167 35 C23 2.0000 -4.2335 -2.3448 C.ar 1 <0> 0.2691 36 C24 1.4048 -4.8957 -1.2785 C.ar 1 <0> -0.2174 37 C25 0.2301 -4.4125 -0.7365 C.ar 1 <0> 0.0275 38 N3 3.1909 -4.7165 -2.8919 N.pl3 1 <0> -0.8660 39 H4 1.4200 1.7373 -0.6455 H 1 <0> 0.0585 40 H5 -0.2151 1.6962 -1.3477 H 1 <0> 0.0593 41 H6 0.0166 2.2177 0.3384 H 1 <0> 0.0583 42 H7 0.5536 -0.5837 -0.7481 H 1 <0> 0.0733 43 H8 1.0168 -1.1846 1.5610 H 1 <0> 0.0586 44 H9 2.0461 0.2047 1.1387 H 1 <0> 0.0551 45 H10 0.5818 0.4481 2.1209 H 1 <0> 0.0566 46 H11 -1.5975 0.4183 1.1686 H 1 <0> 0.0856 47 H12 -1.8704 0.0756 -0.5567 H 1 <0> 0.0963 48 H13 -1.0219 -3.1428 1.9866 H 1 <0> 0.0905 49 H14 -0.4631 -1.5253 2.4762 H 1 <0> 0.1011 50 H15 -2.9219 -4.3191 4.0367 H 1 <0> 0.0838 51 H16 -1.2031 -4.0018 3.6997 H 1 <0> 0.0884 52 H17 0.3941 -3.7562 5.5143 H 1 <0> 0.1147 53 H18 0.9572 -4.3365 7.8401 H 1 <0> 0.1163 54 H19 -0.8192 -5.0158 9.4042 H 1 <0> 0.1159 55 H20 -3.1587 -5.1140 8.6427 H 1 <0> 0.1145 56 H21 -3.7229 -4.5257 6.3192 H 1 <0> 0.1098 57 H22 -4.4045 -1.9080 4.5959 H 1 <0> 0.4121 58 H23 -5.1851 0.7959 8.9404 H 1 <0> 0.0938 59 H24 -6.4287 -0.4267 8.5079 H 1 <0> 0.0938 60 H25 -4.7669 -0.2167 11.0782 H 1 <0> 0.0671 61 H26 -6.5292 -0.4825 10.9163 H 1 <0> 0.0952 62 H27 -5.1756 -3.1916 8.6883 H 1 <0> 0.0787 63 H28 -3.6388 -2.9209 9.5543 H 1 <0> 0.0815 64 H29 -3.4004 -3.6402 2.2581 H 1 <0> 0.3863 65 H30 -0.2310 -1.7268 -2.7277 H 1 <0> 0.1369 66 H31 1.8677 -2.5730 -3.6950 H 1 <0> 0.1298 67 H32 1.8624 -5.7852 -0.8712 H 1 <0> 0.1298 68 H33 -0.2308 -4.9244 0.0953 H 1 <0> 0.1368 69 H34 3.6053 -4.2533 -3.6367 H 1 <0> 0.4037 70 H35 3.6034 -5.5150 -2.5272 H 1 <0> 0.4036 @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 42 1 8 3 43 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 29 1 16 6 7 1 17 6 48 1 18 6 49 1 19 7 8 1 20 7 9 1 21 7 28 1 22 9 10 1 23 9 11 1 24 9 18 1 25 11 12 1 26 11 50 1 27 11 51 1 28 12 17 ar 29 12 13 ar 30 13 14 ar 31 13 52 1 32 14 15 ar 33 14 53 1 34 15 16 ar 35 15 54 1 36 16 17 ar 37 16 55 1 38 17 56 1 39 18 19 am 40 18 57 1 41 19 20 2 42 19 21 1 43 21 22 1 44 22 23 1 45 22 27 1 46 22 24 1 47 24 25 1 48 24 58 1 49 24 59 1 50 25 26 1 51 25 60 1 52 25 61 1 53 26 27 1 54 27 62 1 55 27 63 1 56 28 64 1 57 29 30 2 58 29 31 2 59 29 32 1 60 32 37 ar 61 32 33 ar 62 33 34 ar 63 33 65 1 64 34 35 ar 65 34 66 1 66 35 36 ar 67 35 38 1 68 36 37 ar 69 36 67 1 70 37 68 1 71 38 69 1 72 38 70 1 @MOLECULE ZINC00403079 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0251 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3153 3 C2 0.6062 -0.6075 -1.0563 C.ar 1 <0> 0.1016 4 C3 1.1729 0.1613 -2.0623 C.ar 1 <0> -0.1582 5 C4 1.7860 -0.4515 -3.1375 C.ar 1 <0> -0.1612 6 C5 1.8355 -1.8358 -3.2112 C.ar 1 <0> 0.1037 7 C6 1.2694 -2.6044 -2.2052 C.ar 1 <0> -0.1224 8 C7 0.6606 -1.9914 -1.1272 C.ar 1 <0> -0.1043 9 C8 1.3231 -4.1083 -2.2853 C.3 1 <0> 0.1525 10 H1 2.2630 -4.4144 -2.7447 H 1 <0> 0.1250 11 C9 0.1532 -4.6162 -3.1304 C.3 1 <0> 0.0887 12 N1 0.2055 -6.0782 -3.2081 N.am 1 <0> -0.6945 13 C10 -0.7318 -6.7499 -3.9058 C.2 1 <0> 0.4928 14 O2 -1.6186 -6.1440 -4.4693 O.2 1 <0> -0.5310 15 C11 -0.6781 -8.2538 -3.9859 C.3 1 <0> -0.0268 16 N2 -1.8013 -8.7415 -4.7973 N.4 1 <0> -0.6208 17 O3 1.2346 -4.6588 -0.9695 O.3 1 <0> -0.5504 18 O4 2.4388 -2.4392 -4.2700 O.3 1 <0> -0.3199 19 C12 3.0003 -1.5861 -5.2694 C.3 1 <0> 0.0254 20 H2 1.0053 1.8021 0.0021 H 1 <0> 0.0579 21 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0572 22 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.1054 23 H5 1.1343 1.2391 -2.0050 H 1 <0> 0.1369 24 H6 2.2266 0.1471 -3.9211 H 1 <0> 0.1372 25 H7 0.2233 -2.5899 -0.3417 H 1 <0> 0.1387 26 H8 -0.7867 -4.3102 -2.6709 H 1 <0> 0.0846 27 H9 0.2207 -4.1963 -4.1340 H 1 <0> 0.0944 28 H10 0.9147 -6.5629 -2.7575 H 1 <0> 0.4163 29 H11 0.2618 -8.5598 -4.4453 H 1 <0> 0.1648 30 H12 -0.7456 -8.6737 -2.9822 H 1 <0> 0.1652 31 H13 -2.6714 -8.4582 -4.3720 H 1 <0> 0.4426 32 H14 -1.7389 -8.3528 -5.7263 H 1 <0> 0.4425 33 H15 0.4217 -4.4269 -0.5000 H 1 <0> 0.3803 34 H16 3.7644 -0.9526 -4.8189 H 1 <0> 0.0593 35 H17 3.4490 -2.1936 -6.0554 H 1 <0> 0.1034 36 H18 2.2158 -0.9613 -5.6963 H 1 <0> 0.0578 37 H19 -1.7653 -9.7484 -4.8508 H 1 <0> 0.4454 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 23 1 10 5 6 ar 11 5 24 1 12 6 7 ar 13 6 18 1 14 7 8 ar 15 7 9 1 16 8 25 1 17 9 10 1 18 9 11 1 19 9 17 1 20 11 12 1 21 11 26 1 22 11 27 1 23 12 13 am 24 12 28 1 25 13 14 2 26 13 15 1 27 15 16 1 28 15 29 1 29 15 30 1 30 16 31 1 31 16 32 1 32 16 37 1 33 17 33 1 34 18 19 1 35 19 34 1 36 19 35 1 37 19 36 1 @MOLECULE ZINC01280092 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0546 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.3707 3 C2 -1.3750 -0.4988 0.0701 C.3 1 <0> -0.0155 4 C3 -1.3740 -2.0327 0.0720 C.3 1 <0> -0.1328 5 C4 -0.6000 -2.4924 1.3162 C.3 1 <0> -0.0194 6 C5 -0.6317 -4.0111 1.4284 C.3 1 <0> -0.1090 7 C6 0.1733 -4.4520 2.6537 C.3 1 <0> -0.1248 8 C7 1.6184 -3.9692 2.5143 C.3 1 <0> -0.1198 9 C8 1.6413 -2.4424 2.4159 C.3 1 <0> -0.1145 10 C9 0.8433 -1.9991 1.1883 C.3 1 <0> -0.0855 11 H1 1.2952 -2.4125 0.2866 H 1 <0> 0.1026 12 C10 0.8089 -0.4721 1.1198 C.3 1 <0> 0.0265 13 H2 1.8300 -0.1263 0.9584 H 1 <0> 0.1353 14 C11 0.3561 0.0989 2.4510 C.3 1 <0> -0.0931 15 C12 -0.8070 -0.6582 3.0329 C.ar 1 <0> -0.1135 16 C13 -1.2457 -1.8607 2.5233 C.ar 1 <0> -0.0538 17 C14 -2.3081 -2.5221 3.1185 C.ar 1 <0> -0.1388 18 C15 -2.9456 -1.9742 4.2198 C.ar 1 <0> 0.1246 19 C16 -2.5143 -0.7560 4.7243 C.ar 1 <0> -0.1373 20 C17 -1.4521 -0.1058 4.1333 C.ar 1 <0> -0.0937 21 O1 -3.9867 -2.6255 4.8018 O.3 1 <0> -0.4965 22 H3 1.0041 1.8418 0.0487 H 1 <0> 0.1258 23 H4 -0.5046 1.8265 -0.8956 H 1 <0> 0.1269 24 H5 -0.5678 1.8159 0.8832 H 1 <0> 0.1235 25 H6 -1.8462 -0.1353 0.9832 H 1 <0> 0.1316 26 H7 -1.9332 -0.1377 -0.7937 H 1 <0> 0.1320 27 H8 -2.3981 -2.4035 0.1152 H 1 <0> 0.1141 28 H9 -0.8828 -2.4037 -0.8275 H 1 <0> 0.0951 29 H10 -1.6637 -4.3460 1.5323 H 1 <0> 0.0773 30 H11 -0.1965 -4.4505 0.5308 H 1 <0> 0.0762 31 H12 -0.2684 -4.0221 3.5527 H 1 <0> 0.0675 32 H13 0.1589 -5.5395 2.7259 H 1 <0> 0.0728 33 H14 2.1924 -4.2855 3.3853 H 1 <0> 0.0737 34 H15 2.0591 -4.3977 1.6142 H 1 <0> 0.0675 35 H16 1.1954 -2.0136 3.3134 H 1 <0> 0.0790 36 H17 2.6718 -2.0996 2.3226 H 1 <0> 0.0745 37 H18 1.1889 0.0610 3.1532 H 1 <0> 0.1199 38 H19 0.0642 1.1393 2.3081 H 1 <0> 0.0969 39 H20 -2.6412 -3.4697 2.7215 H 1 <0> 0.1370 40 H21 -3.0097 -0.3180 5.5782 H 1 <0> 0.1363 41 H22 -1.1179 0.8418 4.5290 H 1 <0> 0.1314 42 H23 -3.7254 -3.2352 5.5054 H 1 <0> 0.4004 43 H24 0.4207 -0.3210 -0.8596 H 1 <0> 0.4248 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 12 1 6 2 3 1 7 2 43 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 10 1 15 5 16 1 16 5 6 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 12 1 31 12 13 1 32 12 14 1 33 14 15 1 34 14 37 1 35 14 38 1 36 15 20 ar 37 15 16 ar 38 16 17 ar 39 17 18 ar 40 17 39 1 41 18 19 ar 42 18 21 1 43 19 20 ar 44 19 40 1 45 20 41 1 46 21 42 1 @MOLECULE ZINC03960338 40 42 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> -0.1449 3 C3 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.5093 4 O1 -2.3441 0.2498 0.0258 O.2 1 <0> -0.5386 5 N1 -1.6400 -1.8540 0.0078 N.am 1 <0> -0.7350 6 C4 -3.0144 -2.3611 0.0182 C.3 1 <0> 0.1170 7 C5 -2.9937 -3.8909 0.0097 C.3 1 <0> -0.1182 8 C6 -4.4290 -4.4205 0.0206 C.3 1 <0> -0.0444 9 H1 -4.9976 -3.9869 -0.8021 H 1 <0> 0.0843 10 C7 -5.1081 -4.0990 1.3687 C.3 1 <0> -0.1209 11 C8 -4.8222 -5.3706 2.1955 C.3 1 <0> -0.0770 12 C9 -4.6587 -6.4773 1.1763 C.ar 1 <0> -0.1212 13 C10 -4.4322 -5.9313 -0.0776 C.ar 1 <0> -0.0444 14 C11 -4.2565 -6.7602 -1.1667 C.ar 1 <0> -0.1576 15 C12 -4.2932 -8.1409 -1.0282 C.ar 1 <0> 0.1040 16 C13 -4.5240 -8.6833 0.2332 C.ar 1 <0> -0.1354 17 C14 -4.7052 -7.8529 1.3263 C.ar 1 <0> -0.0731 18 O2 -4.0739 -8.7621 -2.2196 O.3 1 <0> -0.3042 19 C15 -4.3201 -7.8336 -3.2895 C.3 1 <0> 0.0508 20 C16 -4.0117 -6.4665 -2.6342 C.3 1 <0> -0.1107 21 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0622 22 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0616 23 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0618 24 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0930 25 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0932 26 H7 -0.8943 -2.4742 -0.0027 H 1 <0> 0.4010 27 H8 -3.5246 -2.0095 0.9150 H 1 <0> 0.0713 28 H9 -3.5416 -2.0000 -0.8649 H 1 <0> 0.0679 29 H10 -2.4835 -4.2424 -0.8870 H 1 <0> 0.0713 30 H11 -2.4665 -4.2520 0.8928 H 1 <0> 0.0737 31 H12 -4.6526 -3.2244 1.8331 H 1 <0> 0.0820 32 H13 -6.1806 -3.9551 1.2377 H 1 <0> 0.0765 33 H14 -3.9051 -5.2487 2.7718 H 1 <0> 0.0793 34 H15 -5.6602 -5.5874 2.8580 H 1 <0> 0.0766 35 H16 -4.5616 -9.7551 0.3602 H 1 <0> 0.1308 36 H17 -4.8851 -8.2793 2.3021 H 1 <0> 0.1310 37 H18 -3.6473 -8.0214 -4.1262 H 1 <0> 0.1074 38 H19 -5.3606 -7.8819 -3.6108 H 1 <0> 0.0779 39 H20 -4.6942 -5.6979 -2.9968 H 1 <0> 0.0910 40 H21 -2.9749 -6.1773 -2.8060 H 1 <0> 0.0895 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 4 2 9 3 5 am 10 5 6 1 11 5 26 1 12 6 7 1 13 6 27 1 14 6 28 1 15 7 8 1 16 7 29 1 17 7 30 1 18 8 9 1 19 8 13 1 20 8 10 1 21 10 11 1 22 10 31 1 23 10 32 1 24 11 12 1 25 11 33 1 26 11 34 1 27 12 17 ar 28 12 13 ar 29 13 14 ar 30 14 20 1 31 14 15 ar 32 15 16 ar 33 15 18 1 34 16 17 ar 35 16 35 1 36 17 36 1 37 18 19 1 38 19 20 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 @MOLECULE ZINC00403529 51 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3197 1.2242 0.1232 C.2 1 <0> -0.1427 2 C2 -0.2172 -0.0817 0.1122 C.2 1 <0> -0.1704 3 C3 -1.4676 -0.8987 0.2406 C.3 1 <0> -0.0713 4 C4 -1.4127 -2.0990 -0.7062 C.3 1 <0> -0.1401 5 C5 -0.1594 -2.9152 -0.3930 C.3 1 <0> 0.1517 6 C6 -0.0893 -4.1397 -1.3100 C.3 1 <0> 0.0110 7 H1 -0.9625 -4.7591 -1.1049 H 1 <0> 0.1410 8 C7 -0.0893 -3.8147 -2.7943 C.3 1 <0> -0.0922 9 C8 0.5693 -2.5146 -3.1218 C.ar 1 <0> -0.0605 10 C9 0.7192 -1.9981 -4.3973 C.ar 1 <0> -0.1153 11 C10 1.3022 -0.7553 -4.5822 C.ar 1 <0> -0.0987 12 C11 1.7498 0.0448 -3.5328 C.ar 1 <0> 0.1074 13 C12 1.6158 -0.4716 -2.2393 C.ar 1 <0> 0.1082 14 C13 1.0732 -1.7407 -2.1027 C.ar 1 <0> -0.1803 15 C14 1.0843 -2.0805 -0.6510 C.3 1 <0> -0.0327 16 C15 1.1463 -0.6920 -0.0343 C.3 1 <0> 0.1476 17 H2 1.6807 -0.7044 0.9156 H 1 <0> 0.1357 18 O1 1.8960 0.0482 -1.0247 O.3 1 <0> -0.2744 19 C16 2.3382 -2.8978 -0.3515 C.3 1 <0> -0.1251 20 C17 2.3229 -4.1532 -1.2317 C.3 1 <0> -0.0091 21 N1 1.1036 -4.9272 -0.9763 N.4 1 <0> -0.3739 22 C18 1.1236 -6.1463 -1.7957 C.3 1 <0> 0.0185 23 C19 2.2696 -7.0503 -1.3370 C.3 1 <0> -0.2104 24 C20 3.3936 -7.3284 -2.3370 C.3 1 <0> -0.1678 25 C21 2.3877 -8.4282 -1.9914 C.3 1 <0> -0.1477 26 O2 2.2927 1.2716 -3.7557 O.3 1 <0> -0.4799 27 O3 -0.1851 -3.3279 0.9748 O.3 1 <0> -0.5413 28 H3 0.5651 1.8362 0.0280 H 1 <0> 0.1089 29 H4 -1.2895 1.6889 0.2229 H 1 <0> 0.1098 30 H5 -1.5643 -1.2523 1.2671 H 1 <0> 0.0863 31 H6 -2.3300 -0.2807 -0.0092 H 1 <0> 0.0850 32 H7 -2.2978 -2.7187 -0.5622 H 1 <0> 0.0860 33 H8 -1.3727 -1.7493 -1.7378 H 1 <0> 0.0906 34 H9 0.4297 -4.6122 -3.3259 H 1 <0> 0.1053 35 H10 -1.1212 -3.7806 -3.1438 H 1 <0> 0.1246 36 H11 0.3806 -2.5662 -5.2512 H 1 <0> 0.1385 37 H12 1.4160 -0.3878 -5.5914 H 1 <0> 0.1425 38 H13 3.2245 -2.3041 -0.5758 H 1 <0> 0.1167 39 H14 2.3443 -3.1873 0.6993 H 1 <0> 0.1055 40 H15 2.3524 -3.8599 -2.2811 H 1 <0> 0.1308 41 H16 3.1951 -4.7659 -1.0037 H 1 <0> 0.1371 42 H17 0.1769 -6.6748 -1.6839 H 1 <0> 0.1345 43 H18 1.2688 -5.8783 -2.8422 H 1 <0> 0.1318 44 H19 2.5408 -6.9681 -0.2845 H 1 <0> 0.1253 45 H20 3.3167 -6.8674 -3.3217 H 1 <0> 0.1057 46 H21 4.4047 -7.4291 -1.9426 H 1 <0> 0.1107 47 H22 2.7370 -9.2525 -1.3695 H 1 <0> 0.1128 48 H23 1.6490 -8.6908 -2.7487 H 1 <0> 0.1076 49 H24 1.6482 1.9925 -3.7574 H 1 <0> 0.3983 50 H25 -0.9467 -3.8771 1.2057 H 1 <0> 0.3915 51 H26 1.0706 -5.1834 -0.0009 H 1 <0> 0.4268 @BOND 1 1 2 2 2 1 28 1 3 1 29 1 4 2 16 1 5 2 3 1 6 3 4 1 7 3 30 1 8 3 31 1 9 4 5 1 10 4 32 1 11 4 33 1 12 5 15 1 13 5 6 1 14 5 27 1 15 6 7 1 16 6 21 1 17 6 8 1 18 8 9 1 19 8 34 1 20 8 35 1 21 9 14 ar 22 9 10 ar 23 10 11 ar 24 10 36 1 25 11 12 ar 26 11 37 1 27 12 13 ar 28 12 26 1 29 13 18 1 30 13 14 ar 31 14 15 1 32 15 16 1 33 15 19 1 34 16 17 1 35 16 18 1 36 19 20 1 37 19 38 1 38 19 39 1 39 20 21 1 40 20 40 1 41 20 41 1 42 21 22 1 43 21 51 1 44 22 23 1 45 22 42 1 46 22 43 1 47 23 25 1 48 23 24 1 49 23 44 1 50 24 25 1 51 24 45 1 52 24 46 1 53 25 47 1 54 25 48 1 55 26 49 1 56 27 50 1 @MOLECULE ZINC13523524 48 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3646 0.0095 C.2 1 <0> -0.0512 2 C2 1.2671 1.7717 -0.0005 C.2 1 <0> 0.0040 3 N1 2.0482 0.6814 -0.0138 N.2 1 <0> -0.4492 4 C3 1.2973 -0.3859 -0.0124 C.2 1 <0> 0.1840 5 N2 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5693 6 H1 -0.7708 -0.5902 0.0065 H 1 <0> 0.4181 7 C4 1.7427 3.2017 0.0026 C.3 1 <0> -0.0463 8 C5 2.7000 3.4183 1.1763 C.3 1 <0> 0.1513 9 H2 2.2107 3.1209 2.1039 H 1 <0> 0.1101 10 C6 3.0793 4.8747 1.2530 C.2 1 <0> 0.5369 11 O1 4.2421 5.2046 1.1527 O.2 1 <0> -0.5167 12 N3 2.1264 5.8107 1.4331 N.am 1 <0> -0.6011 13 C7 0.6824 5.5503 1.5763 C.3 1 <0> 0.0937 14 C8 0.1338 6.7740 2.3516 C.3 1 <0> -0.1353 15 C9 0.9831 7.9272 1.7549 C.3 1 <0> -0.1248 16 C10 2.3556 7.2600 1.5256 C.3 1 <0> 0.1183 17 H3 2.7931 7.6262 0.5969 H 1 <0> 0.1057 18 C11 3.2741 7.5609 2.6818 C.2 1 <0> 0.5089 19 O2 3.7012 6.6568 3.3682 O.2 1 <0> -0.5191 20 N4 3.6210 8.8347 2.9531 N.am 1 <0> -0.8559 21 N5 3.9054 2.6094 0.9790 N.am 1 <0> -0.7113 22 C12 3.9231 1.3198 1.3703 C.2 1 <0> 0.5307 23 O3 2.9411 0.8290 1.8857 O.2 1 <0> -0.5052 24 C13 5.1631 0.4878 1.1673 C.3 1 <0> 0.1197 25 H4 6.0523 1.0747 1.3971 H 1 <0> 0.1057 26 C14 5.2263 -0.0316 -0.2862 C.3 1 <0> -0.1112 27 C15 4.5572 -1.4194 -0.1545 C.3 1 <0> -0.1537 28 C16 4.7696 -1.7976 1.2948 C.2 1 <0> 0.5288 29 O4 4.6482 -2.9170 1.7456 O.2 1 <0> -0.5364 30 N6 5.1139 -0.7115 2.0118 N.am 1 <0> -0.7091 31 H5 -0.8922 1.9965 0.0253 H 1 <0> 0.1697 32 H6 1.6529 -1.4057 -0.0218 H 1 <0> 0.1961 33 H7 2.2605 3.4145 -0.9326 H 1 <0> 0.0817 34 H8 0.8868 3.8690 0.1039 H 1 <0> 0.0891 35 H9 0.2107 5.4796 0.5962 H 1 <0> 0.0818 36 H10 0.5165 4.6354 2.1450 H 1 <0> 0.0839 37 H11 -0.9264 6.9231 2.1466 H 1 <0> 0.0938 38 H12 0.3124 6.6706 3.4219 H 1 <0> 0.0797 39 H13 0.5564 8.2733 0.8135 H 1 <0> 0.0938 40 H14 1.0704 8.7494 2.4652 H 1 <0> 0.0885 41 H15 3.2794 9.5578 2.4042 H 1 <0> 0.4006 42 H16 4.2122 9.0283 3.6973 H 1 <0> 0.4039 43 H17 4.6908 3.0020 0.5667 H 1 <0> 0.4056 44 H18 4.6578 0.6135 -0.9561 H 1 <0> 0.1008 45 H19 6.2589 -0.1268 -0.6219 H 1 <0> 0.0883 46 H20 3.4927 -1.3526 -0.3792 H 1 <0> 0.1105 47 H21 5.0423 -2.1408 -0.8120 H 1 <0> 0.1001 48 H22 5.3051 -0.7194 2.9628 H 1 <0> 0.4119 @BOND 1 1 5 1 2 1 2 2 3 1 31 1 4 2 3 1 5 2 7 1 6 3 4 2 7 4 5 1 8 4 32 1 9 5 6 1 10 7 8 1 11 7 33 1 12 7 34 1 13 8 9 1 14 8 10 1 15 8 21 1 16 10 11 2 17 10 12 am 18 12 16 1 19 12 13 1 20 13 14 1 21 13 35 1 22 13 36 1 23 14 15 1 24 14 37 1 25 14 38 1 26 15 16 1 27 15 39 1 28 15 40 1 29 16 17 1 30 16 18 1 31 18 19 2 32 18 20 am 33 20 41 1 34 20 42 1 35 21 22 am 36 21 43 1 37 22 23 2 38 22 24 1 39 24 25 1 40 24 30 1 41 24 26 1 42 26 27 1 43 26 44 1 44 26 45 1 45 27 28 1 46 27 46 1 47 27 47 1 48 28 29 2 49 28 30 am 50 30 48 1 @MOLECULE ZINC00403566 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.9873 1.1089 2.4119 C.ar 1 <0> -0.1118 2 C2 0.0496 1.7992 1.8120 C.ar 1 <0> -0.1156 3 C3 1.1359 1.1073 1.3165 C.ar 1 <0> -0.1172 4 C4 1.1964 -0.2748 1.4200 C.ar 1 <0> -0.0990 5 C5 0.1690 -0.9640 2.0284 C.ar 1 <0> -0.0640 6 C6 -0.9270 -0.2649 2.5182 C.ar 1 <0> -0.1161 7 C7 0.1854 -2.4592 2.2050 C.3 1 <0> -0.0997 8 C8 1.1656 -3.1189 1.2363 C.3 1 <0> 0.1049 9 N1 2.4347 -2.3625 1.2979 N.am 1 <0> -0.5975 10 C9 2.3939 -0.9828 0.8478 C.3 1 <0> 0.1742 11 H1 2.2523 -1.0099 -0.2326 H 1 <0> 0.0897 12 C10 3.6670 -0.1986 1.0873 C.3 1 <0> 0.0966 13 N2 4.4661 -0.8093 2.1559 N.am 1 <0> -0.6161 14 C11 4.8136 -2.2335 2.0003 C.3 1 <0> 0.0978 15 C12 3.5265 -2.9829 1.7660 C.2 1 <0> 0.5138 16 O1 3.4781 -4.1706 2.0064 O.2 1 <0> -0.5326 17 C13 4.8646 -0.1003 3.2306 C.2 1 <0> 0.5283 18 O2 5.4585 -0.6503 4.1337 O.2 1 <0> -0.5250 19 C14 4.5722 1.3760 3.3100 C.3 1 <0> -0.1041 20 C15 5.6316 2.1488 2.5217 C.3 1 <0> -0.1094 21 C16 5.3347 3.6476 2.6024 C.3 1 <0> -0.1168 22 C17 5.3606 4.0946 4.0654 C.3 1 <0> -0.1233 23 C18 4.3013 3.3217 4.8536 C.3 1 <0> -0.1188 24 C19 4.5981 1.8230 4.7730 C.3 1 <0> -0.1020 25 H2 -1.8408 1.6447 2.8004 H 1 <0> 0.1252 26 H3 0.0094 2.8754 1.7312 H 1 <0> 0.1268 27 H4 1.9446 1.6455 0.8445 H 1 <0> 0.1261 28 H5 -1.7388 -0.8018 2.9863 H 1 <0> 0.1239 29 H6 0.4804 -2.6949 3.2276 H 1 <0> 0.0815 30 H7 -0.8152 -2.8515 2.0234 H 1 <0> 0.0903 31 H8 1.3374 -4.1539 1.5320 H 1 <0> 0.1068 32 H9 0.7638 -3.0849 0.2236 H 1 <0> 0.0789 33 H10 4.2533 -0.1782 0.1686 H 1 <0> 0.0895 34 H11 3.4108 0.8224 1.3705 H 1 <0> 0.1116 35 H12 5.4788 -2.3622 1.1465 H 1 <0> 0.1078 36 H13 5.2963 -2.5991 2.9066 H 1 <0> 0.1313 37 H14 3.5876 1.5746 2.8867 H 1 <0> 0.0936 38 H15 6.6162 1.9501 2.9450 H 1 <0> 0.0723 39 H16 5.6131 1.8303 1.4795 H 1 <0> 0.0666 40 H17 6.0894 4.1982 2.0408 H 1 <0> 0.0683 41 H18 4.3501 3.8462 2.1791 H 1 <0> 0.0643 42 H19 6.3452 3.8959 4.4887 H 1 <0> 0.0643 43 H20 5.1491 5.1624 4.1229 H 1 <0> 0.0645 44 H21 4.3197 3.6402 5.8959 H 1 <0> 0.0672 45 H22 3.3166 3.5204 4.4304 H 1 <0> 0.0626 46 H23 3.8434 1.2724 5.3346 H 1 <0> 0.0646 47 H24 5.5827 1.6243 5.1963 H 1 <0> 0.0758 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 27 1 8 4 10 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 28 1 13 7 8 1 14 7 29 1 15 7 30 1 16 8 9 1 17 8 31 1 18 8 32 1 19 9 15 am 20 9 10 1 21 10 11 1 22 10 12 1 23 12 13 1 24 12 33 1 25 12 34 1 26 13 14 1 27 13 17 am 28 14 15 1 29 14 35 1 30 14 36 1 31 15 16 2 32 17 18 2 33 17 19 1 34 19 24 1 35 19 20 1 36 19 37 1 37 20 21 1 38 20 38 1 39 20 39 1 40 21 22 1 41 21 40 1 42 21 41 1 43 22 23 1 44 22 42 1 45 22 43 1 46 23 24 1 47 23 44 1 48 23 45 1 49 24 46 1 50 24 47 1 @MOLECULE ZINC00403567 24 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1479 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1387 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.1180 4 N1 0.7381 -1.9623 -1.2648 N.am 1 <0> -0.5070 5 C4 -0.2978 -2.6649 -1.8590 C.2 1 <0> 0.3245 6 C5 -0.2556 -4.0535 -1.8540 C.2 1 <0> -0.1564 7 C6 0.8381 -4.7062 -1.2456 C.2 1 <0> 0.5968 8 O1 0.8979 -5.9226 -1.2287 O.2 1 <0> -0.5132 9 N2 1.8167 -3.9668 -0.6832 N.am 1 <0> -0.6511 10 C7 1.7657 -2.6237 -0.6997 C.2 1 <0> 0.7099 11 O2 2.6683 -1.9900 -0.1875 O.2 1 <0> -0.5303 12 N3 -1.3974 -4.4770 -2.5042 N.pl3 1 <0> -0.5176 13 C8 -2.0744 -3.3715 -2.8713 C.2 1 <0> 0.2792 14 N4 -1.4199 -2.3052 -2.4875 N.2 1 <0> -0.4986 15 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0592 16 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0593 17 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0611 18 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0682 19 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0684 20 H6 0.1910 -0.1364 -2.1398 H 1 <0> 0.1000 21 H7 1.7408 -0.1202 -1.2645 H 1 <0> 0.1012 22 H8 -3.0150 -3.3661 -3.4021 H 1 <0> 0.2355 23 H9 -1.6621 -5.3960 -2.6660 H 1 <0> 0.4390 24 H10 2.5702 -4.4112 -0.2639 H 1 <0> 0.4406 @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 20 1 9 3 21 1 10 3 4 1 11 4 5 1 12 4 10 am 13 5 14 1 14 5 6 2 15 6 7 1 16 6 12 1 17 7 9 am 18 7 8 2 19 9 10 am 20 9 24 1 21 10 11 2 22 12 13 1 23 12 23 1 24 13 22 1 25 13 14 2 @MOLECULE ZINC00403609 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0986 0.9358 0.4218 C.3 1 <0> -0.1794 2 C2 0.2106 -0.5888 0.3591 C.3 1 <0> 0.0549 3 C3 1.0406 -1.0884 1.5433 C.3 1 <0> -0.1800 4 C4 -1.1882 -1.2059 0.4203 C.3 1 <0> -0.1776 5 N1 0.8640 -0.9806 -0.8969 N.4 1 <0> -0.4979 6 C5 2.2070 -0.3882 -0.9557 C.3 1 <0> -0.0500 7 C6 2.8876 -0.7963 -2.2638 C.3 1 <0> 0.0884 8 H1 2.8878 -1.8829 -2.3497 H 1 <0> 0.1351 9 C7 4.3293 -0.2840 -2.2700 C.3 1 <0> 0.0348 10 O1 5.0000 -0.7632 -3.4373 O.3 1 <0> -0.2588 11 C8 6.3001 -0.3962 -3.5969 C.2 1 <0> 0.2525 12 C9 7.0412 -0.8009 -4.6950 C.2 1 <0> 0.3125 13 N2 8.2896 -0.3868 -4.7471 N.2 1 <0> -0.4131 14 S1 8.4571 0.5233 -3.3525 S.3 1 <0> 0.4593 15 N3 6.9158 0.3655 -2.7196 N.2 1 <0> -0.5061 16 N4 6.4909 -1.6094 -5.6976 N.pl3 1 <0> -0.6381 17 C10 5.8278 -1.0165 -6.8699 C.3 1 <0> 0.1163 18 C11 6.4169 -1.6549 -8.1329 C.3 1 <0> 0.0438 19 O2 6.3481 -3.0782 -8.0169 O.3 1 <0> -0.3760 20 C12 7.1127 -3.6148 -6.9346 C.3 1 <0> 0.0438 21 C13 6.5642 -3.0767 -5.6129 C.3 1 <0> 0.1160 22 O3 2.1766 -0.2313 -3.3671 O.3 1 <0> -0.5417 23 H2 1.0951 1.3753 0.3781 H 1 <0> 0.0807 24 H3 -0.4927 1.2917 -0.4219 H 1 <0> 0.0837 25 H4 -0.3862 1.2265 1.3537 H 1 <0> 0.1076 26 H5 0.5558 -0.7977 2.4752 H 1 <0> 0.1077 27 H6 1.1204 -2.1745 1.4987 H 1 <0> 0.0838 28 H7 2.0371 -0.6488 1.4997 H 1 <0> 0.0813 29 H8 -1.7795 -0.8500 -0.4233 H 1 <0> 0.0835 30 H9 -1.1084 -2.2920 0.3757 H 1 <0> 0.0834 31 H10 -1.6730 -0.9151 1.3523 H 1 <0> 0.1079 32 H11 0.9379 -1.9861 -0.9382 H 1 <0> 0.4286 33 H12 2.1273 0.6979 -0.9110 H 1 <0> 0.1429 34 H13 2.7984 -0.7441 -0.1120 H 1 <0> 0.1485 35 H14 4.3275 0.8060 -2.2737 H 1 <0> 0.0836 36 H15 4.8465 -0.6435 -1.3804 H 1 <0> 0.0879 37 H16 4.7567 -1.2134 -6.8244 H 1 <0> 0.0727 38 H17 6.0034 0.0591 -6.8860 H 1 <0> 0.0778 39 H18 5.8461 -1.3327 -9.0039 H 1 <0> 0.1063 40 H19 7.4569 -1.3486 -8.2445 H 1 <0> 0.0578 41 H20 7.0426 -4.7025 -6.9434 H 1 <0> 0.1064 42 H21 8.1553 -3.3155 -7.0419 H 1 <0> 0.0576 43 H22 7.2273 -3.3646 -4.7972 H 1 <0> 0.0779 44 H23 5.5685 -3.4845 -5.4387 H 1 <0> 0.0709 45 H24 2.1361 0.7347 -3.3558 H 1 <0> 0.3905 46 H25 0.3166 -0.6512 -1.6778 H 1 <0> 0.4322 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 26 1 9 3 27 1 10 3 28 1 11 4 29 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 46 1 17 6 7 1 18 6 33 1 19 6 34 1 20 7 8 1 21 7 9 1 22 7 22 1 23 9 10 1 24 9 35 1 25 9 36 1 26 10 11 1 27 11 15 2 28 11 12 1 29 12 13 2 30 12 16 1 31 13 14 1 32 14 15 1 33 16 21 1 34 16 17 1 35 17 18 1 36 17 37 1 37 17 38 1 38 18 19 1 39 18 39 1 40 18 40 1 41 19 20 1 42 20 21 1 43 20 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 22 45 1 @MOLECULE ZINC00403618 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0157 1.3058 0.0092 C.2 1 <0> -0.1180 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2170 3 C3 -1.2926 -0.7753 0.0102 C.3 1 <0> 0.0604 4 H1 -2.1295 -0.0812 -0.0676 H 1 <0> 0.1361 5 C4 -1.3187 -1.7407 -1.1764 C.3 1 <0> -0.1161 6 C5 -2.6816 -2.4331 -1.2407 C.3 1 <0> -0.2020 7 C6 -2.7073 -3.3840 -2.4095 C.2 1 <0> 0.4865 8 O1 -1.7264 -3.4975 -3.1248 O.co2 1 <0> -0.6881 9 O2 -3.7089 -4.0399 -2.6399 O.co2 1 <0> -0.6870 10 N1 -1.4018 -1.5354 1.2625 N.4 1 <0> -0.6330 11 H2 0.9122 1.8585 0.0033 H 1 <0> 0.1195 12 H3 -0.9582 1.8330 0.0166 H 1 <0> 0.1090 13 H4 0.9446 -0.5313 -0.0098 H 1 <0> 0.1343 14 H5 -1.1488 -1.1865 -2.0995 H 1 <0> 0.1097 15 H6 -0.5363 -2.4895 -1.0529 H 1 <0> 0.0878 16 H7 -2.8515 -2.9872 -0.3176 H 1 <0> 0.0521 17 H8 -3.4640 -1.6843 -1.3643 H 1 <0> 0.0716 18 H9 -1.3846 -0.8987 2.0451 H 1 <0> 0.4271 19 H10 -2.2687 -2.0518 1.2680 H 1 <0> 0.4354 20 H11 -0.6272 -2.1779 1.3346 H 1 <0> 0.4317 @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 5 1 8 3 10 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 2 16 7 9 1 17 10 18 1 18 10 19 1 19 10 20 1 @MOLECULE ZINC03774999 77 80 0 0 0 SMALL USER_CHARGES 4-[1-[2-indan-5-yloxycarbonyl-3-(2-methoxyethoxy)propyl]cyclopentyl]carbonylaminocyclohexane-1-carboxylic acid @ATOM 1 C1 -4.2710 6.2543 -3.7878 C.3 1 <0> 0.0318 2 O1 -2.8493 6.3423 -3.6731 O.3 1 <0> -0.3787 3 C2 -2.3588 7.6774 -3.5359 C.3 1 <0> 0.0643 4 C3 -0.8333 7.6511 -3.4218 C.3 1 <0> 0.0645 5 O2 -0.2726 7.1661 -4.6435 O.3 1 <0> -0.3624 6 C4 1.1550 7.1017 -4.6426 C.3 1 <0> 0.0500 7 C5 1.6424 6.5717 -5.9926 C.3 1 <0> -0.0780 8 H1 1.2284 5.5780 -6.1637 H 1 <0> 0.1204 9 C6 3.1704 6.4938 -5.9883 C.3 1 <0> -0.0908 10 C7 3.6217 5.3806 -5.0406 C.3 1 <0> -0.0849 11 C8 5.1611 5.2168 -5.0908 C.3 1 <0> -0.1115 12 C9 5.4758 4.5557 -3.7220 C.3 1 <0> -0.1239 13 C10 4.5055 5.2410 -2.7378 C.3 1 <0> -0.1213 14 C11 3.3266 5.7655 -3.5762 C.3 1 <0> -0.1168 15 C12 2.9415 4.0825 -5.3921 C.2 1 <0> 0.5261 16 O3 2.1683 3.5718 -4.6096 O.2 1 <0> -0.5363 17 N1 3.1923 3.4892 -6.5759 N.am 1 <0> -0.7158 18 C13 2.6183 2.1744 -6.8725 C.3 1 <0> 0.1498 19 C14 3.4874 1.4608 -7.9100 C.3 1 <0> -0.1278 20 C15 3.5405 2.2949 -9.1915 C.3 1 <0> -0.0946 21 C16 2.1250 2.4696 -9.7453 C.3 1 <0> -0.1280 22 C17 1.2559 3.1832 -8.7079 C.3 1 <0> -0.0898 23 C18 1.2028 2.3491 -7.4264 C.3 1 <0> -0.1297 24 C19 2.1773 3.2912 -11.0075 C.2 1 <0> 0.4640 25 O4 3.2379 3.6956 -11.4217 O.co2 1 <0> -0.6421 26 C20 1.1898 7.5002 -7.0898 C.2 1 <0> 0.4690 27 O5 2.0057 8.0439 -7.7960 O.2 1 <0> -0.4877 28 O6 -0.1200 7.7234 -7.2828 O.3 1 <0> -0.2695 29 C21 -0.4650 8.4847 -8.3546 C.ar 1 <0> 0.0866 30 C22 -0.8705 9.7991 -8.1727 C.ar 1 <0> -0.1211 31 C23 -1.2193 10.5683 -9.2641 C.ar 1 <0> -0.0985 32 C24 -1.1664 10.0339 -10.5413 C.ar 1 <0> -0.1020 33 C25 -0.7626 8.7244 -10.7251 C.ar 1 <0> -0.0720 34 C26 -0.4071 7.9520 -9.6328 C.ar 1 <0> -0.1046 35 C27 -0.7891 8.3829 -12.1996 C.3 1 <0> -0.0885 36 C28 -0.8289 9.7428 -12.9285 C.3 1 <0> -0.1194 37 C29 -1.4917 10.6613 -11.8800 C.3 1 <0> -0.0787 38 H2 -4.5997 6.8096 -4.6662 H 1 <0> 0.0415 39 H3 -4.5634 5.2090 -3.8883 H 1 <0> 0.0858 40 H4 -4.7343 6.6771 -2.8963 H 1 <0> 0.0369 41 H5 -2.7824 8.1298 -2.6392 H 1 <0> 0.0603 42 H6 -2.6478 8.2623 -4.4091 H 1 <0> 0.0586 43 H7 -0.5415 6.9945 -2.6022 H 1 <0> 0.0578 44 H8 -0.4659 8.6590 -3.2284 H 1 <0> 0.0606 45 H9 1.4880 6.4336 -3.8483 H 1 <0> 0.0926 46 H10 1.5635 8.0981 -4.4745 H 1 <0> 0.0509 47 H11 3.5818 7.4457 -5.6525 H 1 <0> 0.0888 48 H12 3.5261 6.2795 -6.9961 H 1 <0> 0.0915 49 H13 5.4536 4.5648 -5.9139 H 1 <0> 0.0746 50 H14 5.6503 6.1874 -5.1728 H 1 <0> 0.0821 51 H15 6.5095 4.7478 -3.4346 H 1 <0> 0.0678 52 H16 5.2848 3.4833 -3.7615 H 1 <0> 0.0655 53 H17 5.0055 6.0701 -2.2369 H 1 <0> 0.0634 54 H18 4.1489 4.5201 -2.0021 H 1 <0> 0.0651 55 H19 3.2545 6.8491 -3.4822 H 1 <0> 0.0724 56 H20 2.3979 5.2992 -3.2474 H 1 <0> 0.0929 57 H21 3.7529 3.9328 -7.2316 H 1 <0> 0.4017 58 H22 2.5805 1.5801 -5.9596 H 1 <0> 0.0820 59 H23 3.0603 0.4825 -8.1306 H 1 <0> 0.0743 60 H24 4.4958 1.3363 -7.5154 H 1 <0> 0.0620 61 H25 4.1597 1.7865 -9.9306 H 1 <0> 0.0637 62 H26 3.9676 3.2732 -8.9708 H 1 <0> 0.0561 63 H27 1.6979 1.4913 -9.9660 H 1 <0> 0.0671 64 H28 1.6830 4.1615 -8.4872 H 1 <0> 0.0476 65 H29 0.2474 3.3076 -9.1024 H 1 <0> 0.0663 66 H30 0.7757 1.3708 -7.6470 H 1 <0> 0.0681 67 H31 0.5836 2.8575 -6.6873 H 1 <0> 0.0640 68 H32 -0.9135 10.2193 -7.1787 H 1 <0> 0.1276 69 H33 -1.5353 11.5912 -9.1220 H 1 <0> 0.1248 70 H34 -0.0874 6.9305 -9.7766 H 1 <0> 0.1318 71 H35 0.1095 7.8316 -12.4764 H 1 <0> 0.0854 72 H36 -1.6793 7.8004 -12.4370 H 1 <0> 0.0846 73 H37 0.1786 10.0863 -13.1629 H 1 <0> 0.0728 74 H38 -1.4382 9.6814 -13.8302 H 1 <0> 0.0771 75 H39 -2.5707 10.6912 -12.0315 H 1 <0> 0.0794 76 H40 -1.0728 11.6659 -11.9386 H 1 <0> 0.0734 77 O7 1.0456 3.5738 -11.6718 O.co2 1 <0> -0.7708 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 3 4 1 7 3 41 1 8 3 42 1 9 4 5 1 10 4 43 1 11 4 44 1 12 5 6 1 13 6 7 1 14 6 45 1 15 6 46 1 16 7 8 1 17 7 9 1 18 7 26 1 19 9 10 1 20 9 47 1 21 9 48 1 22 10 14 1 23 10 11 1 24 10 15 1 25 11 12 1 26 11 49 1 27 11 50 1 28 12 13 1 29 12 51 1 30 12 52 1 31 13 14 1 32 13 53 1 33 13 54 1 34 14 55 1 35 14 56 1 36 15 16 2 37 15 17 am 38 17 18 1 39 17 57 1 40 18 23 1 41 18 19 1 42 18 58 1 43 19 20 1 44 19 59 1 45 19 60 1 46 20 21 1 47 20 61 1 48 20 62 1 49 21 22 1 50 21 24 1 51 21 63 1 52 22 23 1 53 22 64 1 54 22 65 1 55 23 66 1 56 23 67 1 57 24 25 2 58 24 77 1 59 26 27 2 60 26 28 1 61 28 29 1 62 29 34 ar 63 29 30 ar 64 30 31 ar 65 30 68 1 66 31 32 ar 67 31 69 1 68 32 37 1 69 32 33 ar 70 33 34 ar 71 33 35 1 72 34 70 1 73 35 36 1 74 35 71 1 75 35 72 1 76 36 37 1 77 36 73 1 78 36 74 1 79 37 75 1 80 37 76 1 @MOLECULE ZINC06094354 47 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1123 1.3158 0.6481 C.ar 1 <0> -0.1237 2 C2 1.0043 2.0477 0.2987 C.ar 1 <0> -0.0843 3 C3 2.1941 1.4173 -0.0553 C.ar 1 <0> -0.0752 4 C4 2.2561 0.0435 -0.0430 C.ar 1 <0> -0.0418 5 C5 1.1293 -0.7038 0.3158 C.ar 1 <0> -0.1486 6 C6 -0.0605 -0.0630 0.6551 C.ar 1 <0> -0.0558 7 C7 1.2184 -2.1790 0.3526 C.2 1 <0> 0.5737 8 O1 0.2081 -2.8520 0.4143 O.2 1 <0> -0.5284 9 N1 2.4266 -2.7717 0.3168 N.am 1 <0> -0.6143 10 C8 3.6483 -1.9734 0.3999 C.3 1 <0> 0.1089 11 C9 3.5147 -0.6935 -0.4226 C.3 1 <0> -0.0685 12 H1 3.4819 -0.9450 -1.4827 H 1 <0> 0.0972 13 C10 4.7225 0.2078 -0.1527 C.3 1 <0> -0.1104 14 C11 4.5528 1.5037 -0.9415 C.3 1 <0> -0.1206 15 C12 3.3534 2.2878 -0.4428 C.3 1 <0> -0.0860 16 C13 2.5177 -4.2287 0.1941 C.3 1 <0> 0.1429 17 H2 2.1364 -4.5379 -0.7791 H 1 <0> 0.1109 18 C14 1.6933 -4.8891 1.3014 C.3 1 <0> -0.0149 19 N2 2.5572 -5.7231 2.1404 N.4 1 <0> -0.3765 20 C15 3.5886 -4.9090 2.7877 C.3 1 <0> -0.0056 21 C16 4.4760 -4.2491 1.7299 C.3 1 <0> -0.1596 22 C17 3.9816 -4.6660 0.3353 C.3 1 <0> -0.1103 23 C18 4.0409 -6.1963 0.2400 C.3 1 <0> -0.1317 24 C19 3.1667 -6.7941 1.3486 C.3 1 <0> -0.0096 25 H3 -1.0262 1.8227 0.9206 H 1 <0> 0.1358 26 H4 0.9543 3.1266 0.2996 H 1 <0> 0.1321 27 H5 -0.9338 -0.6400 0.9211 H 1 <0> 0.1370 28 H6 3.8366 -1.7130 1.4414 H 1 <0> 0.0778 29 H7 4.4858 -2.5584 0.0199 H 1 <0> 0.1004 30 H8 4.7800 0.4329 0.9122 H 1 <0> 0.0724 31 H9 5.6342 -0.2974 -0.4716 H 1 <0> 0.0770 32 H10 5.4503 2.1118 -0.8290 H 1 <0> 0.0780 33 H11 4.4120 1.2656 -1.9958 H 1 <0> 0.0675 34 H12 3.0307 2.9707 -1.2288 H 1 <0> 0.0829 35 H13 3.6553 2.8748 0.4246 H 1 <0> 0.0809 36 H14 1.2285 -4.1177 1.9153 H 1 <0> 0.1389 37 H15 0.9168 -5.5091 0.8533 H 1 <0> 0.1412 38 H16 3.1132 -4.1375 3.3934 H 1 <0> 0.1266 39 H17 4.2008 -5.5434 3.4286 H 1 <0> 0.1322 40 H18 4.4174 -3.1651 1.8285 H 1 <0> 0.1125 41 H19 5.5075 -4.5748 1.8636 H 1 <0> 0.1067 42 H20 4.5911 -4.2010 -0.4396 H 1 <0> 0.1268 43 H21 3.6662 -6.5165 -0.7322 H 1 <0> 0.1042 44 H22 5.0708 -6.5305 0.3649 H 1 <0> 0.1082 45 H23 3.7810 -7.4187 1.9972 H 1 <0> 0.1326 46 H24 2.3822 -7.4034 0.8998 H 1 <0> 0.1322 47 H25 1.9917 -6.1426 2.8631 H 1 <0> 0.4284 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 15 1 7 3 4 ar 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 27 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 16 1 17 10 11 1 18 10 28 1 19 10 29 1 20 11 12 1 21 11 13 1 22 13 14 1 23 13 30 1 24 13 31 1 25 14 15 1 26 14 32 1 27 14 33 1 28 15 34 1 29 15 35 1 30 16 17 1 31 16 22 1 32 16 18 1 33 18 19 1 34 18 36 1 35 18 37 1 36 19 24 1 37 19 20 1 38 19 47 1 39 20 21 1 40 20 38 1 41 20 39 1 42 21 22 1 43 21 40 1 44 21 41 1 45 22 23 1 46 22 42 1 47 23 24 1 48 23 43 1 49 23 44 1 50 24 45 1 51 24 46 1 @MOLECULE ZINC13813248 32 33 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> -0.1220 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1240 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.0731 5 C5 -2.8479 -2.5931 0.0153 C.3 1 <0> -0.1762 6 H1 -3.4048 -2.1710 0.8519 H 1 <0> 0.1111 7 C6 -3.5400 -2.2832 -1.2956 C.2 1 <0> 0.3928 8 O1 -3.7803 -1.0533 -1.8082 O.3 1 <0> -0.6824 9 N1 -3.8563 -3.4118 -1.8310 N.2 1 <0> -0.4339 10 N2 -3.4729 -4.5038 -1.0583 N.am 1 <0> -0.3889 11 C7 -2.8570 -4.1081 0.0788 C.2 1 <0> 0.4881 12 O2 -2.4070 -4.8112 0.9594 O.2 1 <0> -0.5307 13 C8 -3.6978 -5.8389 -1.4107 C.ar 1 <0> 0.2018 14 C9 -3.2816 -6.8611 -0.5670 C.ar 1 <0> -0.1754 15 C10 -3.5051 -8.1779 -0.9179 C.ar 1 <0> -0.0969 16 C11 -4.1420 -8.4796 -2.1078 C.ar 1 <0> -0.1661 17 C12 -4.5576 -7.4644 -2.9499 C.ar 1 <0> -0.1010 18 C13 -4.3428 -6.1453 -2.6022 C.ar 1 <0> -0.1383 19 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0467 20 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0557 21 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0508 22 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.0571 23 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.0532 24 H7 -1.9435 -0.1821 0.9097 H 1 <0> 0.0547 25 H8 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0961 26 H9 -0.9024 -2.4150 -0.8923 H 1 <0> 0.0571 27 H10 -0.8854 -2.4246 0.8875 H 1 <0> 0.0593 28 H11 -2.7835 -6.6262 0.3620 H 1 <0> 0.1474 29 H12 -3.1818 -8.9731 -0.2624 H 1 <0> 0.1180 30 H13 -4.3149 -9.5103 -2.3801 H 1 <0> 0.1136 31 H14 -5.0547 -7.7034 -3.8784 H 1 <0> 0.1188 32 H15 -4.6716 -5.3528 -3.2582 H 1 <0> 0.1356 @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 11 1 16 5 7 1 17 7 8 1 18 7 9 2 19 9 10 1 20 10 11 am 21 10 13 1 22 11 12 2 23 13 18 ar 24 13 14 ar 25 14 15 ar 26 14 28 1 27 15 16 ar 28 15 29 1 29 16 17 ar 30 16 30 1 31 17 18 ar 32 17 31 1 33 18 32 1 @MOLECULE ZINC12358719 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1524 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0612 3 O1 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.3522 4 C3 0.7759 -1.7987 -1.3348 C.2 1 <0> 0.5136 5 O2 0.3121 -2.5499 -0.4998 O.2 1 <0> -0.5155 6 C4 1.4531 -2.3464 -2.5237 C.ar 1 <0> -0.1953 7 C5 1.9925 -1.4832 -3.4828 C.ar 1 <0> -0.0081 8 C6 2.6223 -1.9960 -4.5875 C.ar 1 <0> -0.2156 9 C7 2.7248 -3.3744 -4.7552 C.ar 1 <0> 0.2547 10 C8 2.1889 -4.2366 -3.8023 C.ar 1 <0> -0.2138 11 C9 1.5629 -3.7304 -2.6924 C.ar 1 <0> -0.0006 12 N1 3.3632 -3.8910 -5.8769 N.pl3 1 <0> -0.8644 13 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0666 14 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0667 15 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0798 16 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0674 17 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0675 18 H6 1.9127 -0.4139 -3.3537 H 1 <0> 0.1374 19 H7 3.0391 -1.3300 -5.3285 H 1 <0> 0.1296 20 H8 2.2701 -5.3053 -3.9354 H 1 <0> 0.1308 21 H9 1.1513 -4.3997 -1.9514 H 1 <0> 0.1369 22 H10 3.7367 -3.2913 -6.5416 H 1 <0> 0.4029 23 H11 3.4352 -4.8511 -5.9948 H 1 <0> 0.4029 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 18 1 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 12 1 19 10 11 ar 20 10 20 1 21 11 21 1 22 12 22 1 23 12 23 1 @MOLECULE ZINC15880092 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0466 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.5096 3 C2 0.6897 -0.4778 -1.2066 C.3 1 <0> -0.0037 4 C3 0.7104 -2.0077 -1.2150 C.3 1 <0> -0.0892 5 C4 1.4158 -2.4937 -2.4549 C.ar 1 <0> 0.1036 6 C5 2.4849 -3.3618 -2.3367 C.ar 1 <0> -0.1588 7 C6 3.1268 -3.8029 -3.4835 C.ar 1 <0> -0.0671 8 C7 2.6674 -3.3523 -4.7118 C.ar 1 <0> -0.1570 9 C8 1.5926 -2.4847 -4.7517 C.ar 1 <0> 0.1084 10 N2 1.0026 -2.0900 -3.6402 N.ar 1 <0> -0.4859 11 H1 1.0047 1.8421 0.0024 H 1 <0> 0.1230 12 H2 -0.5450 1.8259 -0.8730 H 1 <0> 0.1243 13 H3 -0.5280 1.8163 0.9069 H 1 <0> 0.1273 14 H4 0.4901 -0.3383 0.8195 H 1 <0> 0.4295 15 H5 0.1625 -0.1167 -2.0897 H 1 <0> 0.1416 16 H6 1.7123 -0.1005 -1.2143 H 1 <0> 0.1306 17 H7 1.2376 -2.3687 -0.3319 H 1 <0> 0.1018 18 H8 -0.3122 -2.3849 -1.2073 H 1 <0> 0.1046 19 H9 2.8161 -3.6920 -1.3632 H 1 <0> 0.1387 20 H10 3.9651 -4.4811 -3.4217 H 1 <0> 0.1436 21 H11 3.1438 -3.6750 -5.6257 H 1 <0> 0.1447 22 H12 1.2288 -2.1292 -5.7044 H 1 <0> 0.1649 23 H13 -0.9445 -0.3533 0.0092 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 14 1 7 2 23 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 10 ar 15 5 6 ar 16 6 7 ar 17 6 19 1 18 7 8 ar 19 7 20 1 20 8 9 ar 21 8 21 1 22 9 10 ar 23 9 22 1 @MOLECULE ZINC03977883 55 58 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> -0.0366 3 C3 -1.4329 -0.5357 0.0103 C.3 1 <0> -0.1069 4 C4 -2.1241 -0.0696 1.2960 C.3 1 <0> -0.1711 5 C5 -1.3228 -0.5391 2.4826 C.2 1 <0> 0.3900 6 O1 -1.8818 -0.7480 3.5406 O.2 1 <0> -0.4781 7 C6 0.0628 -0.7380 2.3781 C.2 1 <0> -0.2588 8 C7 0.7311 -0.5055 1.2231 C.2 1 <0> 0.0409 9 C8 2.1717 -0.7428 1.1566 C.2 1 <0> -0.1663 10 C9 2.8559 -0.5210 0.0364 C.2 1 <0> -0.0803 11 C10 2.1800 -0.0123 -1.2070 C.3 1 <0> -0.0554 12 H1 2.1723 1.0770 -1.1695 H 1 <0> 0.0903 13 C11 0.7321 -0.4997 -1.2492 C.3 1 <0> -0.0674 14 H2 0.7111 -1.5890 -1.2803 H 1 <0> 0.0819 15 C12 0.0624 0.0867 -2.4962 C.3 1 <0> -0.1158 16 C13 0.7695 -0.4656 -3.7312 C.3 1 <0> -0.1143 17 C14 2.2386 -0.0374 -3.7554 C.3 1 <0> -0.0329 18 C15 2.9335 -0.4373 -2.4430 C.3 1 <0> -0.0699 19 H3 3.9287 0.0070 -2.4269 H 1 <0> 0.0730 20 C16 3.0815 -1.9662 -2.5518 C.3 1 <0> -0.1154 21 C17 3.4423 -2.1887 -4.0388 C.3 1 <0> -0.1521 22 C18 2.9463 -0.9328 -4.8071 C.3 1 <0> 0.1306 23 C19 1.9492 -1.3680 -5.8829 C.3 1 <0> -0.1176 24 C20 2.6285 -2.3483 -6.8412 C.3 1 <0> -0.1878 25 C21 1.6463 -2.7770 -7.9008 C.2 1 <0> 0.4892 26 O2 0.5085 -2.3391 -7.8904 O.co2 1 <0> -0.6975 27 O3 1.9895 -3.5618 -8.7685 O.co2 1 <0> -0.7082 28 O4 4.0339 -0.2231 -5.4035 O.3 1 <0> -0.5584 29 C22 2.3866 1.4496 -4.0834 C.3 1 <0> -0.1222 30 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0628 31 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0733 32 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0578 33 H7 -1.9710 -0.1484 -0.8549 H 1 <0> 0.0862 34 H8 -1.4191 -1.6251 -0.0229 H 1 <0> 0.0727 35 H9 -2.1839 1.0187 1.3039 H 1 <0> 0.1013 36 H10 -3.1279 -0.4917 1.3439 H 1 <0> 0.0934 37 H11 0.6107 -1.0852 3.2417 H 1 <0> 0.1284 38 H12 2.6905 -1.1043 2.0322 H 1 <0> 0.1218 39 H13 3.9191 -0.7100 0.0203 H 1 <0> 0.1197 40 H14 -0.9888 -0.2008 -2.5168 H 1 <0> 0.0694 41 H15 0.1475 1.1733 -2.4808 H 1 <0> 0.0696 42 H16 0.7135 -1.5541 -3.7196 H 1 <0> 0.0706 43 H17 0.2723 -0.0914 -4.6262 H 1 <0> 0.0741 44 H18 3.8838 -2.3212 -1.9049 H 1 <0> 0.0619 45 H19 2.1419 -2.4612 -2.3066 H 1 <0> 0.0678 46 H20 4.5232 -2.2721 -4.1524 H 1 <0> 0.0648 47 H21 2.9566 -3.0911 -4.4100 H 1 <0> 0.0759 48 H22 1.0950 -1.8539 -5.4113 H 1 <0> 0.0764 49 H23 1.6091 -0.4938 -6.4381 H 1 <0> 0.0649 50 H24 3.4827 -1.8625 -7.3128 H 1 <0> 0.0523 51 H25 2.9686 -3.2225 -6.2860 H 1 <0> 0.0575 52 H26 4.5163 -0.7308 -6.0703 H 1 <0> 0.3732 53 H27 1.8787 2.0419 -3.3223 H 1 <0> 0.0471 54 H28 3.4439 1.7137 -4.1038 H 1 <0> 0.0609 55 H29 1.9426 1.6526 -5.0580 H 1 <0> 0.0576 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 37 1 18 8 9 1 19 9 10 2 20 9 38 1 21 10 11 1 22 10 39 1 23 11 12 1 24 11 18 1 25 11 13 1 26 13 14 1 27 13 15 1 28 15 16 1 29 15 40 1 30 15 41 1 31 16 17 1 32 16 42 1 33 16 43 1 34 17 22 1 35 17 18 1 36 17 29 1 37 18 19 1 38 18 20 1 39 20 21 1 40 20 44 1 41 20 45 1 42 21 22 1 43 21 46 1 44 21 47 1 45 22 23 1 46 22 28 1 47 23 24 1 48 23 48 1 49 23 49 1 50 24 25 1 51 24 50 1 52 24 51 1 53 25 26 2 54 25 27 1 55 28 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ZINC03977884 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0186 1.5227 0.0104 C.3 1 <0> -0.1462 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0231 3 C3 -1.4310 -0.5241 0.1969 C.3 1 <0> -0.1103 4 C4 -1.9964 -0.0137 1.5228 C.3 1 <0> -0.1688 5 C5 -1.0604 -0.3771 2.6451 C.2 1 <0> 0.3922 6 O1 -1.4859 -0.4498 3.7812 O.2 1 <0> -0.4812 7 C6 0.2960 -0.6306 2.3956 C.2 1 <0> -0.2627 8 C7 0.8407 -0.4857 1.1640 C.2 1 <0> 0.0445 9 C8 2.2495 -0.8068 0.9613 C.2 1 <0> -0.1657 10 C9 2.8159 -0.7619 -0.2385 C.2 1 <0> -0.0804 11 C10 2.0506 -0.3739 -1.4756 C.3 1 <0> -0.0571 12 H1 2.3807 -1.0630 -2.2803 H 1 <0> 0.0901 13 C11 0.5619 -0.5725 -1.2907 C.3 1 <0> -0.0617 14 H2 0.4160 -1.6849 -1.2115 H 1 <0> 0.0636 15 C12 -0.2155 -0.1561 -2.5282 C.3 1 <0> -0.1146 16 C13 0.1748 1.1976 -3.0797 C.3 1 <0> -0.1003 17 C14 1.6472 1.5033 -3.1333 C.3 1 <0> -0.0290 18 C15 2.4340 1.0374 -1.9015 C.3 1 <0> -0.0612 19 H3 2.3474 1.7533 -1.0730 H 1 <0> 0.0852 20 C16 3.9022 0.9784 -2.4127 C.3 1 <0> -0.1218 21 C17 3.7910 0.5617 -3.8907 C.3 1 <0> -0.1511 22 C18 2.3852 0.9847 -4.3659 C.3 1 <0> 0.1415 23 C19 1.6875 -0.1995 -5.0296 C.3 1 <0> -0.1094 24 C20 2.5562 -0.7279 -6.1729 C.3 1 <0> -0.1882 25 C21 1.8673 -1.8972 -6.8281 C.2 1 <0> 0.4895 26 O2 0.7821 -2.2730 -6.4187 O.co2 1 <0> -0.6969 27 O3 2.3951 -2.4673 -7.7677 O.co2 1 <0> -0.7079 28 O4 2.5168 2.0495 -5.3234 O.3 1 <0> -0.5653 29 C22 1.7661 3.0487 -3.1713 C.3 1 <0> -0.1288 30 H4 0.9926 1.9006 -0.1401 H 1 <0> 0.0677 31 H5 -0.6638 1.8818 -0.7914 H 1 <0> 0.0738 32 H6 -0.3995 1.8757 0.9688 H 1 <0> 0.0538 33 H7 -2.0570 -0.1734 -0.6237 H 1 <0> 0.0849 34 H8 -1.4157 -1.6150 0.2003 H 1 <0> 0.0715 35 H9 -2.1508 1.0607 1.4942 H 1 <0> 0.1020 36 H10 -2.9648 -0.4959 1.7041 H 1 <0> 0.0911 37 H11 0.9284 -0.9496 3.2123 H 1 <0> 0.1276 38 H12 2.8510 -1.0907 1.8159 H 1 <0> 0.1200 39 H13 3.8656 -1.0175 -0.3291 H 1 <0> 0.1201 40 H14 -0.1062 -0.9308 -3.2972 H 1 <0> 0.0802 41 H15 -1.2912 -0.1386 -2.2813 H 1 <0> 0.0632 42 H16 -0.2425 1.2997 -4.0955 H 1 <0> 0.0646 43 H17 -0.3256 1.9895 -2.5049 H 1 <0> 0.0594 44 H18 4.3825 1.9539 -2.3200 H 1 <0> 0.0634 45 H19 4.4725 0.2347 -1.8500 H 1 <0> 0.0635 46 H20 4.5508 1.0747 -4.4838 H 1 <0> 0.0674 47 H21 3.9103 -0.5169 -3.9925 H 1 <0> 0.0739 48 H22 1.5345 -0.9896 -4.2945 H 1 <0> 0.0713 49 H23 0.7234 0.1213 -5.4242 H 1 <0> 0.0678 50 H24 2.7092 0.0622 -6.9080 H 1 <0> 0.0530 51 H25 3.5203 -1.0488 -5.7783 H 1 <0> 0.0575 52 H26 2.9767 1.7942 -6.1348 H 1 <0> 0.3713 53 H27 1.3212 3.4696 -2.2696 H 1 <0> 0.0410 54 H28 2.8175 3.3311 -3.2236 H 1 <0> 0.0530 55 H29 1.2429 3.4318 -4.0475 H 1 <0> 0.0618 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 13 1 7 2 3 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 1 12 4 35 1 13 4 36 1 14 5 6 2 15 5 7 1 16 7 8 2 17 7 37 1 18 8 9 1 19 9 10 2 20 9 38 1 21 10 11 1 22 10 39 1 23 11 12 1 24 11 18 1 25 11 13 1 26 13 14 1 27 13 15 1 28 15 16 1 29 15 40 1 30 15 41 1 31 16 17 1 32 16 42 1 33 16 43 1 34 17 22 1 35 17 18 1 36 17 29 1 37 18 19 1 38 18 20 1 39 20 21 1 40 20 44 1 41 20 45 1 42 21 22 1 43 21 46 1 44 21 47 1 45 22 23 1 46 22 28 1 47 23 24 1 48 23 48 1 49 23 49 1 50 24 25 1 51 24 50 1 52 24 51 1 53 25 26 2 54 25 27 1 55 28 52 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ZINC01280665 44 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0546 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.3805 3 C2 0.5491 -0.4713 -1.2755 C.3 1 <0> -0.0107 4 C3 0.5469 -2.0045 -1.3185 C.3 1 <0> -0.1251 5 C4 1.3719 -2.5168 -0.1396 C.3 1 <0> -0.0496 6 C5 2.7648 -1.9412 -0.2099 C.ar 1 <0> -0.1606 7 C6 3.1828 -0.7360 0.3068 C.ar 1 <0> -0.0892 8 C7 4.5142 -0.4208 0.1011 C.ar 1 <0> -0.0867 9 C8 5.3533 -1.3194 -0.5376 C.ar 1 <0> -0.1655 10 C9 4.9342 -2.5703 -0.9845 C.ar 1 <0> 0.1361 11 C10 3.5865 -2.8958 -0.7911 C.ar 1 <0> 0.0888 12 O1 2.8895 -4.0256 -1.0383 O.3 1 <0> -0.2604 13 C11 1.6630 -4.0070 -0.2477 C.3 1 <0> 0.0605 14 H1 0.8541 -4.5335 -0.7543 H 1 <0> 0.1568 15 C12 1.9826 -4.6203 1.0837 C.2 1 <0> 0.3347 16 O2 2.6597 -5.6199 1.1088 O.2 1 <0> -0.4084 17 C13 1.5018 -4.0508 2.3844 C.3 1 <0> -0.1649 18 C14 1.5931 -2.5238 2.3515 C.3 1 <0> -0.1103 19 C15 0.7784 -2.0112 1.1655 C.3 1 <0> -0.0829 20 H2 -0.2521 -2.3547 1.2551 H 1 <0> 0.1120 21 C16 0.8140 -0.4812 1.1267 C.3 1 <0> 0.0414 22 H3 0.3534 -0.1156 2.0445 H 1 <0> 0.1434 23 C17 2.2123 0.1096 1.0659 C.3 1 <0> -0.0895 24 O3 5.7955 -3.4364 -1.5825 O.3 1 <0> -0.2997 25 C18 7.1498 -3.0054 -1.7315 C.3 1 <0> 0.0221 26 H4 0.9744 1.8430 -0.2361 H 1 <0> 0.1250 27 H5 -0.7363 1.8225 -0.7274 H 1 <0> 0.1283 28 H6 -0.3063 1.8188 0.9998 H 1 <0> 0.1276 29 H7 -0.0606 -0.0857 -2.0926 H 1 <0> 0.1368 30 H8 1.5707 -0.1079 -1.3860 H 1 <0> 0.1335 31 H9 -0.4759 -2.3730 -1.2392 H 1 <0> 0.1025 32 H10 0.9901 -2.3467 -2.2537 H 1 <0> 0.1203 33 H11 4.9007 0.5292 0.4393 H 1 <0> 0.1377 34 H12 6.3832 -1.0359 -0.6970 H 1 <0> 0.1413 35 H13 0.4660 -4.3480 2.5487 H 1 <0> 0.1120 36 H14 2.1196 -4.4329 3.1971 H 1 <0> 0.1100 37 H15 1.1898 -2.1132 3.2771 H 1 <0> 0.0966 38 H16 2.6343 -2.2220 2.2378 H 1 <0> 0.0866 39 H17 2.5819 0.2376 2.0833 H 1 <0> 0.1221 40 H18 2.1571 1.0894 0.5914 H 1 <0> 0.1025 41 H19 7.1782 -2.0993 -2.3368 H 1 <0> 0.0613 42 H20 7.5758 -2.7998 -0.7495 H 1 <0> 0.0617 43 H21 7.7283 -3.7882 -2.2219 H 1 <0> 0.1109 44 H22 -0.9407 -0.3488 0.1041 H 1 <0> 0.4263 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 21 1 6 2 3 1 7 2 44 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 13 1 15 5 19 1 16 5 6 1 17 6 11 ar 18 6 7 ar 19 7 23 1 20 7 8 ar 21 8 9 ar 22 8 33 1 23 9 10 ar 24 9 34 1 25 10 11 ar 26 10 24 1 27 11 12 1 28 12 13 1 29 13 14 1 30 13 15 1 31 15 16 2 32 15 17 1 33 17 18 1 34 17 35 1 35 17 36 1 36 18 19 1 37 18 37 1 38 18 38 1 39 19 20 1 40 19 21 1 41 21 22 1 42 21 23 1 43 23 39 1 44 23 40 1 45 24 25 1 46 25 41 1 47 25 42 1 48 25 43 1 @MOLECULE ZINC00075008 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1692 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1119 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1479 4 H1 0.3057 -0.0870 2.1460 H 1 <0> 0.1287 5 C4 0.7115 -2.0596 1.2975 C.3 1 <0> -0.1233 6 H2 0.6061 -2.4144 2.3227 H 1 <0> 0.1134 7 C5 2.1164 -2.3969 0.7292 C.3 1 <0> 0.0516 8 O1 2.9309 -1.3180 1.2350 O.3 1 <0> -0.3401 9 C6 2.2184 -0.1737 1.1547 C.2 1 <0> 0.4815 10 O2 2.6790 0.9365 1.0319 O.2 1 <0> -0.4208 11 C7 -0.3962 -2.6229 0.4051 C.3 1 <0> -0.0523 12 C8 -0.4722 -4.1176 0.5817 C.2 1 <0> 0.0491 13 C9 -1.1569 -4.7798 1.5337 C.2 1 <0> 0.0090 14 N1 -0.9664 -6.0938 1.3437 N.pl3 1 <0> -0.4734 15 C10 -0.1897 -6.2711 0.3101 C.cat 1 <0> 0.2921 16 N2 0.1367 -5.0634 -0.1984 N.pl3 1 <0> -0.4081 17 C11 0.9865 -4.8122 -1.3650 C.3 1 <0> 0.0465 18 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0730 19 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0645 20 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0616 21 H6 -1.0205 -0.3814 0.0098 H 1 <0> 0.0832 22 H7 0.5123 -0.3556 -0.8948 H 1 <0> 0.0669 23 H8 2.4668 -3.3565 1.1094 H 1 <0> 0.1088 24 H9 2.1035 -2.3932 -0.3607 H 1 <0> 0.0818 25 H10 -1.3502 -2.1752 0.6837 H 1 <0> 0.1267 26 H11 -0.1766 -2.3909 -0.6370 H 1 <0> 0.1041 27 H12 -1.7546 -4.3313 2.3135 H 1 <0> 0.2243 28 H13 0.1349 -7.2257 -0.0769 H 1 <0> 0.2626 29 H14 2.0244 -4.7197 -1.0453 H 1 <0> 0.1126 30 H15 0.8950 -5.6415 -2.0664 H 1 <0> 0.1212 31 H16 0.6724 -3.8887 -1.8512 H 1 <0> 0.1168 32 H17 -1.3459 -6.8007 1.8888 H 1 <0> 0.4669 @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 9 1 10 3 5 1 11 5 6 1 12 5 7 1 13 5 11 1 14 7 8 1 15 7 23 1 16 7 24 1 17 8 9 1 18 9 10 2 19 11 12 1 20 11 25 1 21 11 26 1 22 12 16 1 23 12 13 2 24 13 14 1 25 13 27 1 26 14 15 2 27 14 32 1 28 15 16 1 29 15 28 1 30 16 17 1 31 17 29 1 32 17 30 1 33 17 31 1 @MOLECULE ZINC18202350 56 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1209 1.4966 0.1262 C.3 1 <0> -0.1883 2 C2 -0.2283 -0.0294 0.1008 C.3 1 <0> 0.1835 3 C3 0.2397 -0.5429 -1.2365 C.ar 1 <0> -0.0811 4 C4 0.1986 0.2672 -2.3492 C.ar 1 <0> -0.1374 5 C5 0.6209 -0.2153 -3.5779 C.ar 1 <0> -0.1098 6 C6 1.0856 -1.5104 -3.7005 C.ar 1 <0> -0.1595 7 C7 1.1374 -2.3395 -2.5899 C.ar 1 <0> 0.1368 8 C8 0.7163 -1.8526 -1.3447 C.ar 1 <0> -0.0909 9 C9 0.7850 -2.7012 -0.1457 C.2 1 <0> 0.3464 10 O1 0.9431 -4.0374 -0.2650 O.3 1 <0> -0.5868 11 C10 0.6866 -2.1190 1.1061 C.2 1 <0> -0.4818 12 C11 0.6396 -0.6183 1.2100 C.3 1 <0> 0.0013 13 H1 1.6516 -0.2252 1.1135 H 1 <0> 0.0534 14 C12 0.0892 -0.2046 2.5773 C.3 1 <0> 0.1334 15 H2 -0.9603 -0.4890 2.6532 H 1 <0> 0.1247 16 C13 0.8978 -0.9266 3.6505 C.3 1 <0> -0.1072 17 H3 1.9539 -0.8192 3.4032 H 1 <0> 0.0932 18 C14 0.6775 -0.3299 5.0267 C.3 1 <0> 0.0392 19 H4 0.7520 0.7554 4.9577 H 1 <0> 0.1433 20 C15 -0.6629 -0.6902 5.5936 C.2 1 <0> 0.3095 21 O2 -1.1766 0.0679 6.5736 O.3 1 <0> -0.5894 22 C16 -1.3826 -1.7689 5.1439 C.2 1 <0> -0.4828 23 C17 -0.8672 -2.5983 4.0557 C.2 1 <0> 0.3886 24 O3 -1.5804 -3.4146 3.5095 O.2 1 <0> -0.4697 25 C18 0.5612 -2.4166 3.6350 C.3 1 <0> 0.0592 26 C19 0.6642 -2.9397 2.2273 C.2 1 <0> 0.3807 27 O4 0.7307 -4.1426 2.0626 O.2 1 <0> -0.4914 28 O5 1.4339 -3.1302 4.5133 O.3 1 <0> -0.5636 29 C20 -2.6796 -2.0919 5.7596 C.2 1 <0> 0.5880 30 O6 -3.0738 -1.4540 6.7173 O.2 1 <0> -0.5636 31 N1 -3.4305 -3.0945 5.2624 N.am 1 <0> -0.8722 32 N2 1.7239 -0.8222 5.9326 N.4 1 <0> -0.3724 33 C21 3.0308 -0.3164 5.4919 C.3 1 <0> -0.0476 34 C22 1.4515 -0.3514 7.2972 C.3 1 <0> -0.0460 35 O7 0.2194 1.2089 2.7426 O.3 1 <0> -0.5462 36 O8 1.5923 -3.6122 -2.7078 O.3 1 <0> -0.4710 37 O9 -1.5891 -0.4138 0.3070 O.3 1 <0> -0.5329 38 H5 0.9288 1.7876 0.0864 H 1 <0> 0.0583 39 H6 -0.6460 1.9122 -0.7338 H 1 <0> 0.0517 40 H7 -0.5689 1.8771 1.0441 H 1 <0> 0.0956 41 H8 -0.1639 1.2810 -2.2643 H 1 <0> 0.1255 42 H9 0.5860 0.4260 -4.4462 H 1 <0> 0.1204 43 H10 1.4088 -1.8781 -4.6632 H 1 <0> 0.1231 44 H11 1.2675 -4.0822 4.5451 H 1 <0> 0.4046 45 H12 -3.0800 -3.6583 4.5551 H 1 <0> 0.4044 46 H13 -4.3215 -3.2524 5.6117 H 1 <0> 0.3796 47 H14 3.0435 0.7710 5.5665 H 1 <0> 0.1134 48 H15 3.8140 -0.7332 6.1250 H 1 <0> 0.1149 49 H16 3.2045 -0.6116 4.4571 H 1 <0> 0.1205 50 H17 0.4818 -0.7267 7.6242 H 1 <0> 0.1394 51 H18 2.2280 -0.7167 7.9694 H 1 <0> 0.1046 52 H19 1.4426 0.7385 7.3106 H 1 <0> 0.1138 53 H20 1.1208 1.5376 2.6222 H 1 <0> 0.3625 54 H21 2.5455 -3.7033 -2.5729 H 1 <0> 0.3829 55 H22 -2.1996 -0.0733 -0.3612 H 1 <0> 0.3653 56 H23 1.7321 -1.8311 5.9202 H 1 <0> 0.4301 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 12 1 6 2 3 1 7 2 37 1 8 3 8 ar 9 3 4 ar 10 4 5 ar 11 4 41 1 12 5 6 ar 13 5 42 1 14 6 7 ar 15 6 43 1 16 7 8 ar 17 7 36 1 18 8 9 1 19 9 10 1 20 9 11 2 21 11 26 1 22 11 12 1 23 12 13 1 24 12 14 1 25 14 15 1 26 14 16 1 27 14 35 1 28 16 17 1 29 16 25 1 30 16 18 1 31 18 19 1 32 18 20 1 33 18 32 1 34 20 21 1 35 20 22 2 36 22 23 1 37 22 29 1 38 23 24 2 39 23 25 1 40 25 26 1 41 25 28 1 42 26 27 2 43 28 44 1 44 29 30 2 45 29 31 am 46 31 45 1 47 31 46 1 48 32 33 1 49 32 34 1 50 32 56 1 51 33 47 1 52 33 48 1 53 33 49 1 54 34 50 1 55 34 51 1 56 34 52 1 57 35 53 1 58 36 54 1 59 37 55 1 @MOLECULE ZINC03875999 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4824 1.5643 -0.3887 C.3 1 <0> -0.2033 2 C2 0.2933 0.0767 -0.2394 C.2 1 <0> 0.3359 3 O1 0.2046 -0.4133 0.8607 O.2 1 <0> -0.4712 4 C3 0.2151 -0.7995 -1.4630 C.3 1 <0> -0.1450 5 C4 0.0229 -2.2561 -1.0359 C.3 1 <0> 0.0678 6 H1 0.7889 -2.5255 -0.3087 H 1 <0> 0.0724 7 C5 -1.3400 -2.4217 -0.4146 C.ar 1 <0> 0.0187 8 C6 -2.4718 -2.0738 -1.1280 C.ar 1 <0> -0.1152 9 C7 -3.7220 -2.2258 -0.5581 C.ar 1 <0> -0.0626 10 C8 -3.8405 -2.7260 0.7251 C.ar 1 <0> -0.0717 11 C9 -2.7088 -3.0747 1.4382 C.ar 1 <0> -0.0608 12 C10 -1.4588 -2.9268 0.8667 C.ar 1 <0> -0.0930 13 N1 -5.1791 -2.8878 1.3357 N.pl3 1 <0> 0.0448 14 O2 -6.1689 -2.5824 0.7121 O.2 1 <0> -0.1778 15 O3 -5.2827 -3.3252 2.4580 O.3 1 <0> -0.1774 16 C11 0.1376 -3.1525 -2.2418 C.2 1 <0> -0.4709 17 C12 0.0144 -2.6304 -3.4998 C.2 1 <0> 0.3504 18 C13 0.1344 -3.5481 -4.6434 C.ar 1 <0> -0.1722 19 C14 0.0197 -3.0831 -5.9553 C.ar 1 <0> -0.0394 20 C15 0.1374 -3.9682 -7.0037 C.ar 1 <0> -0.1671 21 C16 0.3685 -5.3144 -6.7612 C.ar 1 <0> -0.0804 22 C17 0.4833 -5.7865 -5.4707 C.ar 1 <0> -0.1547 23 C18 0.3683 -4.9106 -4.3989 C.ar 1 <0> 0.1535 24 O4 0.4795 -5.3561 -3.1287 O.3 1 <0> -0.2976 25 C19 0.3768 -4.5255 -2.0789 C.2 1 <0> 0.5172 26 O5 0.4896 -4.9776 -0.9528 O.2 1 <0> -0.5318 27 O6 -0.2113 -1.3100 -3.6869 O.3 1 <0> -0.6493 28 H2 1.5474 1.7960 -0.3990 H 1 <0> 0.0884 29 H3 0.0293 1.8962 -1.3229 H 1 <0> 0.0836 30 H4 0.0071 2.0767 0.4477 H 1 <0> 0.0743 31 H5 -0.6277 -0.4876 -2.0800 H 1 <0> 0.1369 32 H6 1.1381 -0.7075 -2.0354 H 1 <0> 0.1015 33 H7 -2.3792 -1.6830 -2.1306 H 1 <0> 0.1490 34 H8 -4.6062 -1.9534 -1.1153 H 1 <0> 0.1439 35 H9 -2.8013 -3.4651 2.4409 H 1 <0> 0.1438 36 H10 -0.5749 -3.2027 1.4225 H 1 <0> 0.1419 37 H11 -0.1606 -2.0355 -6.1464 H 1 <0> 0.1361 38 H12 0.0490 -3.6126 -8.0197 H 1 <0> 0.1229 39 H13 0.4591 -5.9994 -7.5912 H 1 <0> 0.1269 40 H14 0.6625 -6.8367 -5.2934 H 1 <0> 0.1312 @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 31 1 9 4 32 1 10 5 6 1 11 5 7 1 12 5 16 1 13 7 12 ar 14 7 8 ar 15 8 9 ar 16 8 33 1 17 9 10 ar 18 9 34 1 19 10 11 ar 20 10 13 1 21 11 12 ar 22 11 35 1 23 12 36 1 24 13 14 2 25 13 15 1 26 16 25 1 27 16 17 2 28 17 18 1 29 17 27 1 30 18 23 ar 31 18 19 ar 32 19 20 ar 33 19 37 1 34 20 21 ar 35 20 38 1 36 21 22 ar 37 21 39 1 38 22 23 ar 39 22 40 1 40 23 24 1 41 24 25 1 42 25 26 2 @MOLECULE ZINC03875357 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3038 1.6058 0.0358 C.3 1 <0> -0.1637 2 C2 0.1683 0.0819 0.0533 C.3 1 <0> -0.0412 3 C3 -1.2682 -0.3060 0.3660 C.3 1 <0> -0.1440 4 C4 -1.5793 0.2650 1.7422 C.2 1 <0> 0.3704 5 O1 -2.5823 0.9134 1.9204 O.2 1 <0> -0.4424 6 C5 -0.6236 0.0142 2.8801 C.3 1 <0> -0.1173 7 H1 -0.7114 -1.0231 3.2033 H 1 <0> 0.1139 8 C6 0.8227 0.2872 2.4302 C.3 1 <0> -0.0797 9 H2 0.9428 1.3489 2.2144 H 1 <0> 0.0961 10 C7 1.0678 -0.5164 1.1692 C.3 1 <0> -0.0814 11 H3 0.8285 -1.5678 1.3290 H 1 <0> 0.0948 12 C8 2.4679 -0.3565 0.5631 C.3 1 <0> -0.1115 13 C9 2.2540 -0.7460 -0.9239 C.3 1 <0> -0.1475 14 C10 0.7551 -0.5069 -1.2276 C.3 1 <0> 0.1079 15 C11 0.6029 0.4678 -2.3668 C.2 1 <0> 0.3335 16 O2 1.4891 1.2497 -2.6149 O.2 1 <0> -0.4113 17 C12 -0.6552 0.4666 -3.1965 C.3 1 <0> 0.0268 18 O3 -0.5606 1.4729 -4.2066 O.3 1 <0> -0.5557 19 O4 0.1114 -1.7429 -1.5437 O.3 1 <0> -0.5382 20 C13 1.7813 -0.1178 3.5481 C.3 1 <0> -0.1103 21 C14 1.5411 0.7803 4.7680 C.3 1 <0> -0.0963 22 C15 0.0720 0.7078 5.1392 C.2 1 <0> -0.0342 23 C16 -0.2591 0.4517 6.3974 C.2 1 <0> -0.2197 24 C17 -1.6714 0.3505 6.7954 C.2 1 <0> 0.4055 25 O5 -1.9781 0.1583 7.9572 O.2 1 <0> -0.4583 26 C18 -2.7061 0.4876 5.7563 C.2 1 <0> -0.2228 27 C19 -2.3542 0.7507 4.5077 C.2 1 <0> -0.0733 28 C20 -0.9373 0.9394 4.0562 C.3 1 <0> 0.0002 29 C21 -0.7887 2.3825 3.5700 C.3 1 <0> -0.1505 30 H4 1.3563 1.8760 -0.0503 H 1 <0> 0.0772 31 H5 -0.2457 2.0096 -0.8145 H 1 <0> 0.0616 32 H6 -0.1025 2.0174 0.9597 H 1 <0> 0.0720 33 H7 -1.9411 0.1220 -0.3770 H 1 <0> 0.0922 34 H8 -1.3675 -1.3914 0.3806 H 1 <0> 0.1159 35 H9 2.8077 0.6758 0.6458 H 1 <0> 0.0761 36 H10 3.1743 -1.0351 1.0412 H 1 <0> 0.0787 37 H11 2.8707 -0.1184 -1.5673 H 1 <0> 0.0880 38 H12 2.5033 -1.7963 -1.0750 H 1 <0> 0.0848 39 H13 -0.7797 -0.5091 -3.6662 H 1 <0> 0.0845 40 H14 -1.5127 0.6737 -2.5564 H 1 <0> 0.0828 41 H15 -1.3374 1.5292 -4.7797 H 1 <0> 0.3878 42 H16 0.4428 -2.1643 -2.3485 H 1 <0> 0.3841 43 H17 1.6037 -1.1581 3.8210 H 1 <0> 0.0725 44 H18 2.8097 -0.0006 3.2063 H 1 <0> 0.0812 45 H19 2.1475 0.4319 5.6041 H 1 <0> 0.0841 46 H20 1.8066 1.8087 4.5234 H 1 <0> 0.0868 47 H21 0.5160 0.3157 7.1371 H 1 <0> 0.1380 48 H22 -3.7491 0.3735 6.0124 H 1 <0> 0.1390 49 H23 -3.1370 0.8373 3.7687 H 1 <0> 0.1476 50 H24 -1.4848 2.5634 2.7509 H 1 <0> 0.0780 51 H25 -1.0070 3.0665 4.3901 H 1 <0> 0.0662 52 H26 0.2314 2.5456 3.2226 H 1 <0> 0.0710 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 10 1 6 2 14 1 7 2 3 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 2 12 4 6 1 13 6 7 1 14 6 28 1 15 6 8 1 16 8 9 1 17 8 10 1 18 8 20 1 19 10 11 1 20 10 12 1 21 12 13 1 22 12 35 1 23 12 36 1 24 13 14 1 25 13 37 1 26 13 38 1 27 14 15 1 28 14 19 1 29 15 16 2 30 15 17 1 31 17 18 1 32 17 39 1 33 17 40 1 34 18 41 1 35 19 42 1 36 20 21 1 37 20 43 1 38 20 44 1 39 21 22 1 40 21 45 1 41 21 46 1 42 22 28 1 43 22 23 2 44 23 24 1 45 23 47 1 46 24 25 2 47 24 26 1 48 26 27 2 49 26 48 1 50 27 28 1 51 27 49 1 52 28 29 1 53 29 50 1 54 29 51 1 55 29 52 1 @MOLECULE ZINC03978006 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1577 1.4826 0.2365 C.3 1 <0> -0.0982 2 C2 -0.0582 -0.0155 0.1072 C.2 1 <0> 0.1278 3 C3 -1.0932 -0.8972 0.2148 C.2 1 <0> -0.2806 4 C4 -0.5280 -2.2409 0.0188 C.2 1 <0> 0.1789 5 N1 0.7559 -2.0874 -0.1854 N.2 1 <0> -0.2798 6 O1 1.0576 -0.7071 -0.1382 O.3 1 <0> -0.0654 7 C5 -1.2705 -3.5240 0.0471 C.ar 1 <0> -0.0286 8 C6 -2.3058 -3.7542 -0.8588 C.ar 1 <0> -0.0021 9 C7 -2.9934 -4.9519 -0.8276 C.ar 1 <0> -0.1084 10 C8 -2.6574 -5.9216 0.0996 C.ar 1 <0> -0.0750 11 C9 -1.6321 -5.6993 1.0009 C.ar 1 <0> -0.1073 12 C10 -0.9327 -4.5083 0.9760 C.ar 1 <0> 0.0063 13 Cl1 0.3586 -4.2340 2.1034 Cl 1 <0> -0.0367 14 Cl2 -2.7298 -2.5379 -2.0227 Cl 1 <0> -0.0200 15 C11 -2.5044 -0.5675 0.4771 C.2 1 <0> 0.5959 16 O2 -3.2339 -0.2435 -0.4405 O.2 1 <0> -0.5052 17 N2 -2.9874 -0.6248 1.7341 N.am 1 <0> -0.6894 18 C12 -4.3912 -0.2968 1.9950 C.3 1 <0> 0.0769 19 H1 -5.0279 -0.4530 1.1242 H 1 <0> 0.1305 20 C13 -4.9362 -0.9391 3.2658 C.3 1 <0> 0.1197 21 H2 -5.9294 -1.3833 3.2009 H 1 <0> 0.1569 22 N3 -4.8344 0.4259 3.8238 N.am 1 <0> -0.5148 23 C14 -4.5802 1.0539 2.6401 C.2 1 <0> 0.5116 24 O3 -4.5282 2.2062 2.2654 O.2 1 <0> -0.4268 25 C15 -3.8353 0.6109 4.8819 C.3 1 <0> 0.0246 26 H3 -2.9053 0.9627 4.4351 H 1 <0> 0.0670 27 C16 -3.5598 -0.7109 5.6508 C.3 1 <0> 0.0483 28 S1 -3.6970 -1.9053 4.2197 S.3 1 <0> -0.3151 29 C17 -4.6330 -0.9812 6.7073 C.3 1 <0> -0.1292 30 C18 -2.1578 -0.7236 6.2634 C.3 1 <0> -0.1259 31 C19 -4.3356 1.6475 5.8545 C.2 1 <0> 0.5128 32 O4 -5.4787 2.0627 5.7686 O.co2 1 <0> -0.6567 33 O5 -3.5972 2.0711 6.7274 O.co2 1 <0> -0.6857 34 H4 0.8287 1.9255 0.0989 H 1 <0> 0.0949 35 H5 -0.8383 1.8684 -0.5225 H 1 <0> 0.1058 36 H6 -0.5355 1.7375 1.2267 H 1 <0> 0.1030 37 H7 -3.7952 -5.1314 -1.5285 H 1 <0> 0.1477 38 H8 -3.1982 -6.8562 0.1202 H 1 <0> 0.1484 39 H9 -1.3748 -6.4603 1.7227 H 1 <0> 0.1480 40 H10 -2.4056 -0.8832 2.4659 H 1 <0> 0.4145 41 H11 -5.6068 -1.0607 6.2239 H 1 <0> 0.0640 42 H12 -4.4070 -1.9137 7.2245 H 1 <0> 0.0601 43 H13 -4.6499 -0.1619 7.4260 H 1 <0> 0.0849 44 H14 -2.0587 0.1077 6.9614 H 1 <0> 0.0983 45 H15 -2.0013 -1.6633 6.7931 H 1 <0> 0.0641 46 H16 -1.4147 -0.6244 5.4722 H 1 <0> 0.0599 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 15 1 9 4 5 2 10 4 7 1 11 5 6 1 12 7 12 ar 13 7 8 ar 14 8 9 ar 15 8 14 1 16 9 10 ar 17 9 37 1 18 10 11 ar 19 10 38 1 20 11 12 ar 21 11 39 1 22 12 13 1 23 15 16 2 24 15 17 am 25 17 18 1 26 17 40 1 27 18 19 1 28 18 23 1 29 18 20 1 30 20 21 1 31 20 28 1 32 20 22 1 33 22 23 am 34 22 25 1 35 23 24 2 36 25 26 1 37 25 27 1 38 25 31 1 39 27 28 1 40 27 29 1 41 27 30 1 42 29 41 1 43 29 42 1 44 29 43 1 45 30 44 1 46 30 45 1 47 30 46 1 48 31 32 2 49 31 33 1 @MOLECULE ZINC03875332 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.7167 1.2309 1.5187 C.3 1 <0> -0.1455 2 C2 1.3454 -0.1868 1.0794 C.3 1 <0> -0.1160 3 H1 2.1316 -0.6004 0.4477 H 1 <0> 0.0891 4 C3 -0.0035 -0.1703 0.3097 C.3 1 <0> -0.1065 5 C4 -1.0253 -0.5076 1.4012 C.3 1 <0> -0.0810 6 H2 -1.1939 0.3572 2.0429 H 1 <0> 0.0898 7 C5 -2.3489 -1.0698 0.9157 C.3 1 <0> -0.1006 8 H3 -2.1727 -1.9725 0.3308 H 1 <0> 0.1130 9 C6 -3.0706 -0.0302 0.0559 C.3 1 <0> -0.1154 10 C7 -4.3873 -0.6154 -0.4645 C.3 1 <0> -0.0951 11 C8 -5.1933 -1.0974 0.7271 C.2 1 <0> -0.0294 12 C9 -6.4507 -0.6977 0.8564 C.2 1 <0> -0.2208 13 C10 -7.2574 -1.1277 2.0090 C.2 1 <0> 0.4077 14 O1 -8.4233 -0.7949 2.1114 O.2 1 <0> -0.4562 15 C11 -6.6219 -1.9706 3.0360 C.2 1 <0> -0.2091 16 C12 -5.3670 -2.3631 2.8829 C.2 1 <0> -0.0691 17 C13 -4.5212 -2.0131 1.7070 C.3 1 <0> -0.0316 18 C14 -3.1875 -1.4118 2.1576 C.3 1 <0> 0.1617 19 C15 -2.4590 -2.3846 3.0797 C.3 1 <0> 0.0883 20 H4 -3.0477 -2.5237 3.9864 H 1 <0> 0.0725 21 C16 -1.0633 -1.8673 3.4626 C.3 1 <0> -0.1275 22 C17 -0.2906 -1.6287 2.1842 C.3 1 <0> -0.0389 23 C18 1.1308 -1.0889 2.3202 C.3 1 <0> 0.1101 24 C19 2.1234 -2.2228 2.3194 C.2 1 <0> 0.3354 25 O2 2.5416 -2.6584 1.2736 O.2 1 <0> -0.4125 26 C20 2.5942 -2.8131 3.6236 C.3 1 <0> 0.0292 27 O3 3.5247 -3.8656 3.3618 O.3 1 <0> -0.5557 28 O4 1.2564 -0.3206 3.5186 O.3 1 <0> -0.5365 29 C21 -0.2826 -2.9176 1.3599 C.3 1 <0> -0.1713 30 O5 -2.3223 -3.6426 2.4156 O.3 1 <0> -0.5409 31 F1 -3.4514 -0.2383 2.8722 F 1 <0> -0.1921 32 C22 -4.1781 -3.3115 0.9740 C.3 1 <0> -0.1371 33 H5 2.6440 1.2029 2.0910 H 1 <0> 0.0522 34 H6 1.8515 1.8603 0.6390 H 1 <0> 0.0629 35 H7 0.9191 1.6397 2.1391 H 1 <0> 0.0692 36 H8 -0.1972 0.8177 -0.1080 H 1 <0> 0.0758 37 H9 -0.0104 -0.9291 -0.4728 H 1 <0> 0.0749 38 H10 -3.2795 0.8552 0.6564 H 1 <0> 0.0744 39 H11 -2.4377 0.2454 -0.7876 H 1 <0> 0.0816 40 H12 -4.9453 0.1528 -0.9998 H 1 <0> 0.0846 41 H13 -4.1799 -1.4524 -1.1313 H 1 <0> 0.0881 42 H14 -6.8864 -0.0507 0.1094 H 1 <0> 0.1389 43 H15 -7.1785 -2.2675 3.9126 H 1 <0> 0.1407 44 H16 -4.9291 -2.9744 3.6581 H 1 <0> 0.1272 45 H17 -1.1524 -0.9285 4.0092 H 1 <0> 0.0906 46 H18 -0.5482 -2.6072 4.0751 H 1 <0> 0.0741 47 H19 3.0790 -2.0392 4.2187 H 1 <0> 0.0812 48 H20 1.7401 -3.2112 4.1715 H 1 <0> 0.0812 49 H21 3.8701 -4.2922 4.1579 H 1 <0> 0.3864 50 H22 2.1272 0.0825 3.6379 H 1 <0> 0.3793 51 H23 0.3951 -2.8035 0.5138 H 1 <0> 0.0588 52 H24 0.0519 -3.7461 1.9842 H 1 <0> 0.0516 53 H25 -1.2891 -3.1213 0.9944 H 1 <0> 0.1113 54 H26 -1.8675 -4.3164 2.9393 H 1 <0> 0.3771 55 H27 -3.2905 -3.1585 0.3600 H 1 <0> 0.0769 56 H28 -3.9848 -4.0995 1.7019 H 1 <0> 0.0989 57 H29 -5.0143 -3.6016 0.3379 H 1 <0> 0.0541 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 23 1 7 2 4 1 8 4 5 1 9 4 36 1 10 4 37 1 11 5 6 1 12 5 22 1 13 5 7 1 14 7 8 1 15 7 18 1 16 7 9 1 17 9 10 1 18 9 38 1 19 9 39 1 20 10 11 1 21 10 40 1 22 10 41 1 23 11 17 1 24 11 12 2 25 12 13 1 26 12 42 1 27 13 14 2 28 13 15 1 29 15 16 2 30 15 43 1 31 16 17 1 32 16 44 1 33 17 18 1 34 17 32 1 35 18 19 1 36 18 31 1 37 19 20 1 38 19 21 1 39 19 30 1 40 21 22 1 41 21 45 1 42 21 46 1 43 22 23 1 44 22 29 1 45 23 24 1 46 23 28 1 47 24 25 2 48 24 26 1 49 26 27 1 50 26 47 1 51 26 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 57 30 54 1 58 32 55 1 59 32 56 1 60 32 57 1 @MOLECULE ZINC03875334 59 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3207 1.6512 -1.3860 C.3 1 <0> -0.1466 2 C2 2.4189 0.1516 -1.4987 C.2 1 <0> 0.4595 3 O1 3.4489 -0.4098 -1.2094 O.2 1 <0> -0.5078 4 O2 1.3620 -0.5603 -1.9207 O.3 1 <0> -0.3388 5 C3 1.5258 -1.9775 -2.0036 C.3 1 <0> 0.0150 6 C4 0.2449 -2.6034 -2.4920 C.2 1 <0> 0.3389 7 O3 -0.7097 -1.9078 -2.7431 O.2 1 <0> -0.4086 8 C5 0.1553 -4.0976 -2.6669 C.3 1 <0> 0.1104 9 C6 -1.3200 -4.5589 -2.5857 C.3 1 <0> -0.1465 10 C7 -1.6266 -5.2863 -3.9220 C.3 1 <0> -0.1117 11 C8 -0.2397 -5.7375 -4.3976 C.3 1 <0> -0.0820 12 H1 0.0949 -6.6027 -3.8252 H 1 <0> 0.0927 13 C9 0.6303 -4.4956 -4.0626 C.3 1 <0> -0.0410 14 C10 2.0878 -4.9167 -4.1625 C.3 1 <0> -0.1465 15 C11 2.2955 -5.4129 -5.5865 C.2 1 <0> 0.3695 16 O4 3.2221 -5.0052 -6.2449 O.2 1 <0> -0.4396 17 C12 1.3341 -6.4180 -6.1666 C.3 1 <0> -0.1274 18 H2 1.5169 -7.3930 -5.7148 H 1 <0> 0.1089 19 C13 -0.1220 -6.0113 -5.8834 C.3 1 <0> -0.0767 20 H3 -0.3551 -5.1052 -6.4427 H 1 <0> 0.0934 21 C14 -1.0505 -7.1487 -6.3103 C.3 1 <0> -0.1088 22 C15 -0.9600 -7.3149 -7.8301 C.3 1 <0> -0.0992 23 C16 0.4918 -7.5064 -8.2279 C.2 1 <0> -0.0284 24 C17 0.7779 -8.5027 -9.0654 C.2 1 <0> -0.2326 25 C18 2.1611 -8.7276 -9.4976 C.2 1 <0> 0.3866 26 O5 2.5286 -9.8002 -9.9295 O.2 1 <0> -0.4567 27 C19 3.1078 -7.5495 -9.3768 C.3 1 <0> -0.1658 28 C20 2.9556 -6.9855 -7.9648 C.3 1 <0> -0.1173 29 C21 1.5220 -6.5205 -7.6827 C.3 1 <0> -0.0112 30 C22 1.2998 -5.1316 -8.2847 C.3 1 <0> -0.1528 31 C23 0.3343 -3.3690 -5.0545 C.3 1 <0> -0.1626 32 O6 0.9377 -4.7592 -1.6708 O.3 1 <0> -0.5363 33 H4 2.6211 2.1069 -2.3294 H 1 <0> 0.1079 34 H5 1.2924 1.9319 -1.1580 H 1 <0> 0.0966 35 H6 2.9776 1.9994 -0.5889 H 1 <0> 0.1064 36 H7 2.3321 -2.2100 -2.6992 H 1 <0> 0.1044 37 H8 1.7708 -2.3732 -1.0179 H 1 <0> 0.1063 38 H9 -1.4521 -5.2439 -1.7482 H 1 <0> 0.0859 39 H10 -1.9759 -3.6959 -2.4706 H 1 <0> 0.0889 40 H11 -2.2745 -6.1463 -3.7526 H 1 <0> 0.0788 41 H12 -2.0756 -4.5999 -4.6399 H 1 <0> 0.0761 42 H13 2.7376 -4.0642 -3.9652 H 1 <0> 0.0905 43 H14 2.2949 -5.7182 -3.4534 H 1 <0> 0.1155 44 H15 -0.7433 -8.0739 -5.8226 H 1 <0> 0.0712 45 H16 -2.0759 -6.9083 -6.0294 H 1 <0> 0.0791 46 H17 -1.5391 -8.1862 -8.1360 H 1 <0> 0.0804 47 H18 -1.3565 -6.4243 -8.3177 H 1 <0> 0.0856 48 H19 -0.0107 -9.1463 -9.4265 H 1 <0> 0.1357 49 H20 4.1341 -7.8809 -9.5350 H 1 <0> 0.0929 50 H21 2.8463 -6.7871 -10.1106 H 1 <0> 0.0996 51 H22 3.2557 -7.7462 -7.2441 H 1 <0> 0.0652 52 H23 3.6072 -6.1185 -7.8563 H 1 <0> 0.1039 53 H24 2.0226 -4.4331 -7.8633 H 1 <0> 0.0779 54 H25 1.4286 -5.1795 -9.3661 H 1 <0> 0.0633 55 H26 0.2898 -4.7929 -8.0538 H 1 <0> 0.0624 56 H27 0.8675 -2.4681 -4.7507 H 1 <0> 0.0590 57 H28 0.6619 -3.6665 -6.0506 H 1 <0> 0.0737 58 H29 -0.7372 -3.1696 -5.0688 H 1 <0> 0.0778 59 H30 0.6696 -4.5596 -0.7634 H 1 <0> 0.3848 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 36 1 10 5 37 1 11 6 7 2 12 6 8 1 13 8 13 1 14 8 9 1 15 8 32 1 16 9 10 1 17 9 38 1 18 9 39 1 19 10 11 1 20 10 40 1 21 10 41 1 22 11 12 1 23 11 19 1 24 11 13 1 25 13 14 1 26 13 31 1 27 14 15 1 28 14 42 1 29 14 43 1 30 15 16 2 31 15 17 1 32 17 18 1 33 17 29 1 34 17 19 1 35 19 20 1 36 19 21 1 37 21 22 1 38 21 44 1 39 21 45 1 40 22 23 1 41 22 46 1 42 22 47 1 43 23 29 1 44 23 24 2 45 24 25 1 46 24 48 1 47 25 26 2 48 25 27 1 49 27 28 1 50 27 49 1 51 27 50 1 52 28 29 1 53 28 51 1 54 28 52 1 55 29 30 1 56 30 53 1 57 30 54 1 58 30 55 1 59 31 56 1 60 31 57 1 61 31 58 1 62 32 59 1 @MOLECULE ZINC03581409 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0295 2 C2 1.4195 1.9533 -0.0010 C.3 1 <0> 0.0426 3 H1 1.9348 1.6259 0.9019 H 1 <0> 0.0753 4 C3 2.1472 1.4060 -1.2327 C.3 1 <0> 0.1215 5 H2 1.6615 1.7737 -2.1366 H 1 <0> 0.0798 6 C4 2.0910 -0.1245 -1.2072 C.3 1 <0> 0.1010 7 H3 2.6199 -0.4939 -0.3286 H 1 <0> 0.0874 8 C5 0.6283 -0.5728 -1.1498 C.3 1 <0> 0.2262 9 H4 0.5834 -1.6601 -1.0883 H 1 <0> 0.1116 10 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3870 11 O2 -0.0513 -0.1337 -2.3276 O.3 1 <0> -0.5636 12 O3 2.7051 -0.6447 -2.3881 O.3 1 <0> -0.5366 13 O4 3.5097 1.8364 -1.2134 O.3 1 <0> -0.5527 14 O5 1.4026 3.3814 -0.0501 O.3 1 <0> -0.5571 15 H5 -0.5272 1.7765 0.9068 H 1 <0> 0.1039 16 H6 -0.5442 1.7861 -0.8733 H 1 <0> 0.0732 17 H7 -0.9851 -0.3832 -2.3591 H 1 <0> 0.3872 18 H8 2.7051 -1.6104 -2.4386 H 1 <0> 0.3820 19 H9 3.6189 2.7972 -1.2218 H 1 <0> 0.3873 20 H10 0.9525 3.7954 0.6989 H 1 <0> 0.3883 @BOND 1 1 10 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 1 @MOLECULE ZINC06409735 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3885 0.0097 C.ar 1 <0> -0.1549 2 C2 1.1578 2.0863 0.0022 C.ar 1 <0> -0.0581 3 C3 2.3620 1.3588 -0.0132 C.ar 1 <0> -0.0756 4 C4 3.6088 2.0077 -0.0210 C.ar 1 <0> -0.0212 5 C5 4.7541 1.2695 -0.0355 C.ar 1 <0> -0.0651 6 C6 4.7083 -0.1226 -0.0427 C.ar 1 <0> -0.1203 7 C7 3.5151 -0.7876 -0.0359 C.ar 1 <0> 0.1861 8 C8 2.3089 -0.0569 -0.0203 C.ar 1 <0> 0.1141 9 N1 1.1264 -0.6784 -0.0124 N.ar 1 <0> -0.4522 10 C9 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1370 11 O1 3.4905 -2.1462 -0.0431 O.3 1 <0> -0.4656 12 I1 6.4969 -1.2133 -0.0651 I 1 <0> 0.0020 13 Cl1 3.6893 3.7418 -0.0128 Cl 1 <0> -0.0424 14 H1 -0.9589 1.9163 0.0260 H 1 <0> 0.1481 15 H2 1.1619 3.1663 0.0076 H 1 <0> 0.1494 16 H3 5.7107 1.7709 -0.0419 H 1 <0> 0.1494 17 H4 -0.9340 -0.5426 0.0081 H 1 <0> 0.1694 18 H5 3.4911 -2.5443 0.8382 H 1 <0> 0.4001 @BOND 1 1 10 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 7 ar 13 6 12 1 14 7 8 ar 15 7 11 1 16 8 9 ar 17 9 10 ar 18 10 17 1 19 11 18 1 @MOLECULE ZINC04658552 10 9 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0856 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.4796 3 O1 1.0661 -0.5992 -0.0113 O.co2 1 <0> -0.6772 4 O2 -1.0454 -0.6280 0.0087 O.co2 1 <0> -0.6399 5 N1 1.3598 2.0112 -0.0001 N.4 1 <0> -0.6124 6 H1 -0.5455 1.8639 -0.8728 H 1 <0> 0.1272 7 H2 -0.5286 1.8543 0.9071 H 1 <0> 0.1272 8 H3 1.8478 1.6770 0.8173 H 1 <0> 0.4322 9 H4 1.8321 1.6858 -0.8303 H 1 <0> 0.4322 10 H5 1.3461 3.0201 0.0054 H 1 <0> 0.4167 @BOND 1 1 2 1 2 1 5 1 3 1 6 1 4 1 7 1 5 2 3 2 6 2 4 1 7 5 8 1 8 5 9 1 9 5 10 1 @MOLECULE ZINC22066984 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1614 1.4188 -0.0789 C.ar 1 <0> -0.1186 2 C2 0.9904 2.1645 0.0759 C.ar 1 <0> -0.1019 3 C3 2.1950 1.5342 0.3348 C.ar 1 <0> -0.0736 4 C4 2.2492 0.1553 0.4394 C.ar 1 <0> -0.0909 5 C5 1.1008 -0.5959 0.2855 C.ar 1 <0> -0.0690 6 C6 -0.1101 0.0340 0.0255 C.ar 1 <0> -0.0684 7 S1 -1.5778 -0.9210 -0.1709 S.3 1 <0> 0.0215 8 C7 -0.9900 -2.6371 -0.1557 C.3 1 <0> -1.2403 9 P1 -2.3911 -3.7564 0.1720 P.3 1 <0> 2.1998 10 O1 -3.0161 -3.4160 1.5676 O.2 1 <0> -1.1828 11 O2 -3.4757 -3.5759 -0.9440 O.3 1 <0> -1.1457 12 O3 -1.8855 -5.2392 0.1739 O.3 1 <0> -1.1697 13 P2 -0.2544 -3.0418 -1.7738 P.3 1 <0> 2.2838 14 O4 -1.3400 -2.9538 -2.8696 O.2 1 <0> -1.0806 15 O5 0.8785 -2.0398 -2.0896 O.3 1 <0> -1.1156 16 O6 0.3461 -4.5350 -1.7320 O.3 1 <0> -0.8845 17 Cl1 3.6410 2.4752 0.5283 Cl 1 <0> -0.1204 18 H1 -1.1019 1.9115 -0.2765 H 1 <0> 0.1246 19 H2 0.9512 3.2407 -0.0054 H 1 <0> 0.1180 20 H3 3.1908 -0.3338 0.6411 H 1 <0> 0.1176 21 H4 1.1439 -1.6720 0.3668 H 1 <0> 0.1227 22 H5 -0.2389 -2.7569 0.6251 H 1 <0> 0.0873 23 H6 0.7544 -4.8182 -2.5616 H 1 <0> 0.3866 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 20 1 10 5 6 ar 11 5 21 1 12 6 7 1 13 7 8 1 14 8 9 1 15 8 13 1 16 8 22 1 17 9 10 2 18 9 11 1 19 9 12 1 20 13 14 2 21 13 15 1 22 13 16 1 23 16 23 1 @MOLECULE ZINC04026439 49 52 0 0 0 SMALL USER_CHARGES 17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol @ATOM 1 C1 0.0740 -0.5293 1.4372 C.3 1 <0> -0.1370 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0438 3 C3 -1.1271 -0.6922 -0.7408 C.3 1 <0> -0.0988 4 C4 -0.8983 -2.2069 -0.6104 C.3 1 <0> -0.1167 5 C5 0.4687 -2.6193 -1.1393 C.3 1 <0> -0.0378 6 H1 0.6297 -3.6633 -0.8704 H 1 <0> 0.0755 7 C6 0.5006 -2.5209 -2.6394 C.ar 1 <0> -0.0989 8 C7 -0.6455 -2.8841 -3.3370 C.ar 1 <0> -0.0812 9 C8 -0.6805 -2.8227 -4.7133 C.ar 1 <0> -0.2079 10 C9 0.4396 -2.3951 -5.4121 C.ar 1 <0> 0.1240 11 C10 1.5803 -2.0302 -4.7177 C.ar 1 <0> -0.1559 12 C11 1.6114 -2.0904 -3.3314 C.ar 1 <0> -0.0345 13 C12 2.8805 -1.6671 -2.6389 C.3 1 <0> -0.0837 14 C13 2.9154 -2.2012 -1.2086 C.3 1 <0> -0.1142 15 C14 1.6069 -1.8106 -0.5120 C.3 1 <0> -0.0723 16 H2 1.6732 -2.0224 0.5552 H 1 <0> 0.0872 17 C15 1.3176 -0.3395 -0.7509 C.3 1 <0> -0.0833 18 H3 1.2079 -0.1428 -1.8174 H 1 <0> 0.0855 19 C16 2.3022 0.6438 -0.1077 C.3 1 <0> -0.1138 20 C17 1.4696 1.9504 -0.0015 C.3 1 <0> -0.1444 21 C18 -0.0186 1.5209 0.0104 C.3 1 <0> 0.2504 22 C19 -0.7056 2.0283 -1.1885 C.1 1 <0> -0.2073 23 C20 -1.2534 2.4330 -2.1447 C.1 1 <0> -0.1825 24 O1 -0.6631 2.0009 1.1920 O.3 1 <0> -0.5406 25 O2 0.4170 -2.3354 -6.7696 O.3 1 <0> -0.3191 26 C21 -0.7953 -2.7283 -7.4161 C.3 1 <0> 0.0279 27 H4 -0.8094 -0.2053 1.9874 H 1 <0> 0.0636 28 H5 0.1146 -1.6185 1.4239 H 1 <0> 0.0637 29 H6 0.9681 -0.1383 1.9228 H 1 <0> 0.0571 30 H7 -2.0842 -0.4215 -0.2949 H 1 <0> 0.0632 31 H8 -1.1109 -0.4033 -1.7916 H 1 <0> 0.0658 32 H9 -0.9724 -2.4883 0.4401 H 1 <0> 0.0721 33 H10 -1.6693 -2.7324 -1.1739 H 1 <0> 0.0664 34 H11 -1.5179 -3.2176 -2.7947 H 1 <0> 0.1256 35 H12 -1.5763 -3.1059 -5.2460 H 1 <0> 0.1256 36 H13 2.4529 -1.6957 -5.2591 H 1 <0> 0.1271 37 H14 3.7372 -2.0564 -3.1889 H 1 <0> 0.0749 38 H15 2.9323 -0.5786 -2.6174 H 1 <0> 0.0805 39 H16 3.0115 -3.2868 -1.2253 H 1 <0> 0.0668 40 H17 3.7613 -1.7668 -0.6760 H 1 <0> 0.0713 41 H18 2.6032 0.2969 0.8808 H 1 <0> 0.0747 42 H19 3.1739 0.7895 -0.7457 H 1 <0> 0.0695 43 H20 1.6673 2.5908 -0.8611 H 1 <0> 0.0711 44 H21 1.7146 2.4760 0.9214 H 1 <0> 0.0803 45 H22 -1.7435 2.7950 -2.9999 H 1 <0> 0.2168 46 H23 -0.7061 2.9650 1.2526 H 1 <0> 0.3775 47 H24 -0.6785 -2.6335 -8.4957 H 1 <0> 0.1000 48 H25 -1.0218 -3.7644 -7.1648 H 1 <0> 0.0550 49 H26 -1.6102 -2.0866 -7.0812 H 1 <0> 0.0546 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 30 1 10 3 31 1 11 4 5 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 34 1 21 9 10 ar 22 9 35 1 23 10 11 ar 24 10 25 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 43 1 43 20 44 1 44 21 22 1 45 21 24 1 46 22 23 3 47 23 45 1 48 24 46 1 49 25 26 1 50 26 47 1 51 26 48 1 52 26 49 1 @MOLECULE ZINC12503153 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0572 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.2780 3 C2 0.7142 -0.5115 -1.2009 C.3 1 <0> 0.0351 4 H1 0.0942 -0.4680 -2.0963 H 1 <0> 0.1481 5 C3 1.1031 -1.9609 -0.8289 C.3 1 <0> -0.1393 6 C4 1.1719 -1.9684 0.7124 C.3 1 <0> -0.1388 7 C5 0.8183 -0.5229 1.1317 C.3 1 <0> 0.0351 8 H2 0.2805 -0.4884 2.0791 H 1 <0> 0.1505 9 C6 2.1225 0.2900 1.1624 C.3 1 <0> -0.1419 10 C7 2.9037 0.0229 -0.1274 C.3 1 <0> 0.0734 11 H3 3.7777 0.6733 -0.1632 H 1 <0> 0.1115 12 C8 2.0032 0.3128 -1.3487 C.3 1 <0> -0.1650 13 O1 3.3256 -1.3421 -0.1535 O.3 1 <0> -0.3295 14 C9 4.4660 -1.6151 -0.8067 C.2 1 <0> 0.4284 15 O2 5.0856 -0.7245 -1.3386 O.2 1 <0> -0.4796 16 C10 4.9737 -3.0323 -0.8765 C.3 1 <0> 0.1681 17 H4 4.1968 -3.6767 -1.2880 H 1 <0> 0.1456 18 C11 5.3370 -3.5046 0.5077 C.ar 1 <0> -0.1337 19 C12 6.5429 -3.1313 1.0710 C.ar 1 <0> -0.1063 20 C13 6.8762 -3.5645 2.3407 C.ar 1 <0> -0.1109 21 C14 6.0033 -4.3706 3.0473 C.ar 1 <0> -0.1033 22 C15 4.7970 -4.7431 2.4843 C.ar 1 <0> -0.1158 23 C16 4.4619 -4.3064 1.2163 C.ar 1 <0> -0.0964 24 O3 6.1291 -3.0836 -1.7159 O.3 1 <0> -0.5176 25 C17 -1.3644 -0.5398 0.0623 C.3 1 <0> -0.0389 26 H5 1.0038 1.8422 -0.0325 H 1 <0> 0.1279 27 H6 -0.5747 1.8254 -0.8548 H 1 <0> 0.1223 28 H7 -0.4974 1.8166 0.9235 H 1 <0> 0.1229 29 H8 0.3425 -2.6592 -1.1781 H 1 <0> 0.0930 30 H9 2.0748 -2.2137 -1.2532 H 1 <0> 0.1173 31 H10 0.4451 -2.6705 1.1211 H 1 <0> 0.0935 32 H11 2.1774 -2.2250 1.0460 H 1 <0> 0.1312 33 H12 1.8890 1.3522 1.2344 H 1 <0> 0.1113 34 H13 2.7214 -0.0130 2.0213 H 1 <0> 0.1213 35 H14 2.5222 0.0184 -2.2609 H 1 <0> 0.1155 36 H15 1.7552 1.3732 -1.3938 H 1 <0> 0.1106 37 H16 7.2248 -2.5015 0.5190 H 1 <0> 0.1223 38 H17 7.8186 -3.2735 2.7805 H 1 <0> 0.1304 39 H18 6.2640 -4.7096 4.0390 H 1 <0> 0.1296 40 H19 4.1152 -5.3732 3.0362 H 1 <0> 0.1298 41 H20 3.5178 -4.5944 0.7779 H 1 <0> 0.1271 42 H21 6.8624 -2.5325 -1.4097 H 1 <0> 0.3899 43 H22 -1.9346 -0.1781 -0.7933 H 1 <0> 0.1196 44 H23 -1.3289 -1.6291 0.0410 H 1 <0> 0.1209 45 H24 -1.8436 -0.2100 0.9841 H 1 <0> 0.1202 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 7 1 6 2 3 1 7 2 25 1 8 3 4 1 9 3 12 1 10 3 5 1 11 5 6 1 12 5 29 1 13 5 30 1 14 6 7 1 15 6 31 1 16 6 32 1 17 7 8 1 18 7 9 1 19 9 10 1 20 9 33 1 21 9 34 1 22 10 11 1 23 10 12 1 24 10 13 1 25 12 35 1 26 12 36 1 27 13 14 1 28 14 15 2 29 14 16 1 30 16 17 1 31 16 18 1 32 16 24 1 33 18 23 ar 34 18 19 ar 35 19 20 ar 36 19 37 1 37 20 21 ar 38 20 38 1 39 21 22 ar 40 21 39 1 41 22 23 ar 42 22 40 1 43 23 41 1 44 24 42 1 45 25 43 1 46 25 44 1 47 25 45 1 @MOLECULE ZINC12405020 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0421 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.3967 3 C2 -1.3736 -0.5473 0.1574 C.3 1 <0> 0.0345 4 H1 -2.0955 -0.0286 -0.4735 H 1 <0> 0.1512 5 C3 -1.6823 -0.3750 1.6625 C.3 1 <0> -0.1398 6 C4 -0.3012 -0.3601 2.3500 C.3 1 <0> -0.1393 7 C5 0.7165 -0.5247 1.1979 C.3 1 <0> 0.0341 8 H2 1.6459 0.0118 1.3892 H 1 <0> 0.1535 9 C6 0.9375 -2.0297 0.9772 C.3 1 <0> -0.1364 10 C7 -0.4245 -2.7273 0.9179 C.3 1 <0> 0.0716 11 H3 -0.2835 -3.7763 0.6576 H 1 <0> 0.1117 12 C8 -1.3075 -2.0510 -0.1543 C.3 1 <0> -0.1597 13 O1 -1.0614 -2.6356 2.1939 O.3 1 <0> -0.3306 14 C9 -1.8907 -3.6348 2.5342 C.2 1 <0> 0.4284 15 O2 -2.0698 -4.5566 1.7739 O.2 1 <0> -0.4791 16 C10 -2.5982 -3.6067 3.8645 C.3 1 <0> 0.1681 17 H4 -3.1513 -2.6726 3.9622 H 1 <0> 0.1456 18 C11 -1.5844 -3.7087 4.9749 C.ar 1 <0> -0.1339 19 C12 -1.0542 -4.9389 5.3158 C.ar 1 <0> -0.1063 20 C13 -0.1243 -5.0325 6.3343 C.ar 1 <0> -0.1108 21 C14 0.2757 -3.8957 7.0116 C.ar 1 <0> -0.1033 22 C15 -0.2539 -2.6654 6.6701 C.ar 1 <0> -0.1159 23 C16 -1.1806 -2.5713 5.6487 C.ar 1 <0> -0.0966 24 O3 -3.5052 -4.7080 3.9449 O.3 1 <0> -0.5176 25 H5 1.0047 1.8421 0.0024 H 1 <0> 0.1222 26 H6 -0.5450 1.8259 -0.8730 H 1 <0> 0.1217 27 H7 -0.5280 1.8163 0.9069 H 1 <0> 0.1215 28 H8 -2.2034 0.5662 1.8375 H 1 <0> 0.0933 29 H9 -2.2779 -1.2126 2.0258 H 1 <0> 0.1177 30 H10 -0.1432 0.5886 2.8631 H 1 <0> 0.0939 31 H11 -0.2177 -1.1902 3.0515 H 1 <0> 0.1315 32 H12 1.4693 -2.1869 0.0388 H 1 <0> 0.1078 33 H13 1.5211 -2.4379 1.8024 H 1 <0> 0.1226 34 H14 -2.3108 -2.4756 -0.1193 H 1 <0> 0.1168 35 H15 -0.8806 -2.1999 -1.1461 H 1 <0> 0.1070 36 H16 -1.3667 -5.8270 4.7866 H 1 <0> 0.1224 37 H17 0.2895 -5.9937 6.6012 H 1 <0> 0.1304 38 H18 1.0017 -3.9689 7.8079 H 1 <0> 0.1297 39 H19 0.0583 -1.7773 7.1995 H 1 <0> 0.1299 40 H20 -1.5916 -1.6095 5.3794 H 1 <0> 0.1270 41 H21 -3.0811 -5.5734 3.8655 H 1 <0> 0.3901 42 H22 0.4289 -0.3487 -0.8448 H 1 <0> 0.4238 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 7 1 6 2 3 1 7 2 42 1 8 3 4 1 9 3 12 1 10 3 5 1 11 5 6 1 12 5 28 1 13 5 29 1 14 6 7 1 15 6 30 1 16 6 31 1 17 7 8 1 18 7 9 1 19 9 10 1 20 9 32 1 21 9 33 1 22 10 11 1 23 10 12 1 24 10 13 1 25 12 34 1 26 12 35 1 27 13 14 1 28 14 15 2 29 14 16 1 30 16 17 1 31 16 18 1 32 16 24 1 33 18 23 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 23 ar 42 22 39 1 43 23 40 1 44 24 41 1 @MOLECULE ZINC03978018 30 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3131 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2024 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5447 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6524 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5174 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6157 7 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5040 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> 0.3018 10 H1 4.1643 1.8383 -0.9226 H 1 <0> 0.1326 11 C6 4.4273 1.7104 1.2286 C.3 1 <0> 0.0915 12 H2 3.7777 1.3399 2.0216 H 1 <0> 0.0849 13 C7 5.0684 3.0674 1.6279 C.3 1 <0> 0.0436 14 H3 5.9780 3.2551 1.0574 H 1 <0> 0.0967 15 C8 3.9433 4.0539 1.2256 C.3 1 <0> 0.0475 16 H4 3.1903 4.1100 2.0117 H 1 <0> 0.0964 17 O2 3.3730 3.5040 0.0251 O.3 1 <0> -0.3483 18 C9 4.5268 5.4412 0.9503 C.3 1 <0> 0.0787 19 O3 3.4647 6.3626 0.6953 O.3 1 <0> -0.5646 20 O4 5.3247 3.1224 3.0326 O.3 1 <0> -0.5449 21 O5 5.4301 0.7456 0.9034 O.3 1 <0> -0.5221 22 H5 -0.9547 1.9414 0.0261 H 1 <0> 0.1553 23 H6 1.1700 3.1577 0.0075 H 1 <0> 0.1801 24 H7 -2.0255 -0.2412 0.0201 H 1 <0> 0.4151 25 H8 -1.1611 -1.6818 0.0041 H 1 <0> 0.4131 26 H9 5.0963 5.7745 1.8179 H 1 <0> 0.0648 27 H10 5.1830 5.3935 0.0813 H 1 <0> 0.0615 28 H11 3.7618 7.2645 0.5123 H 1 <0> 0.3865 29 H12 5.7249 3.9519 3.3272 H 1 <0> 0.3882 30 H13 5.9731 0.4739 1.6560 H 1 <0> 0.3890 @BOND 1 1 7 1 2 1 2 2 3 1 22 1 4 2 3 1 5 2 23 1 6 3 4 am 7 3 9 1 8 4 5 2 9 4 6 1 10 6 7 2 11 7 8 1 12 8 24 1 13 8 25 1 14 9 10 1 15 9 17 1 16 9 11 1 17 11 12 1 18 11 13 1 19 11 21 1 20 13 14 1 21 13 15 1 22 13 20 1 23 15 16 1 24 15 17 1 25 15 18 1 26 18 19 1 27 18 26 1 28 18 27 1 29 19 28 1 30 20 29 1 31 21 30 1 @MOLECULE ZINC03860468 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0785 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0611 3 H1 0.5883 -0.3550 -0.8473 H 1 <0> 0.0926 4 C3 -1.4298 -0.5335 -0.1124 C.3 1 <0> 0.0522 5 H2 -2.0272 -0.1498 0.7147 H 1 <0> 0.0933 6 C4 -1.4057 -2.0641 -0.0595 C.3 1 <0> 0.0969 7 H3 -0.8501 -2.4498 -0.9143 H 1 <0> 0.0962 8 C5 -0.7236 -2.5086 1.2379 C.3 1 <0> 0.0132 9 H4 -1.3066 -2.1648 2.0923 H 1 <0> 0.1664 10 C6 0.6811 -1.9029 1.3002 C.3 1 <0> 0.2590 11 H5 1.2762 -2.2788 0.4679 H 1 <0> 0.0848 12 O1 0.5890 -0.4794 1.2152 O.3 1 <0> -0.3625 13 O2 1.3031 -2.2676 2.5339 O.3 1 <0> -0.5455 14 N1 -0.6292 -3.9743 1.2658 N.4 1 <0> -0.6205 15 O3 -2.7437 -2.5648 -0.0939 O.3 1 <0> -0.5591 16 O4 -1.9994 -0.1061 -1.3513 O.3 1 <0> -0.5493 17 O5 1.3220 2.0204 0.0003 O.3 1 <0> -0.5627 18 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0723 19 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0655 20 H8 2.1980 -1.9175 2.6418 H 1 <0> 0.4224 21 H9 -0.0876 -4.2915 0.4758 H 1 <0> 0.4332 22 H10 -0.1797 -4.2662 2.1207 H 1 <0> 0.4473 23 H11 -3.2369 -2.3150 -0.8874 H 1 <0> 0.4198 24 H12 -2.0418 0.8545 -1.4541 H 1 <0> 0.4016 25 H13 1.3852 2.9853 0.0049 H 1 <0> 0.3956 26 H14 -1.5554 -4.3719 1.2200 H 1 <0> 0.4476 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 15 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 20 1 21 14 21 1 22 14 22 1 23 14 26 1 24 15 23 1 25 16 24 1 26 17 25 1 @MOLECULE ZINC18153101 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0065 -0.4421 1.0799 C.ar 1 <0> -0.0321 2 C2 2.2434 0.1681 1.0636 C.ar 1 <0> -0.1093 3 C3 2.5436 1.1045 0.0884 C.ar 1 <0> 0.0195 4 C4 1.6046 1.4340 -0.8748 C.ar 1 <0> -0.1094 5 C5 0.3646 0.8300 -0.8678 C.ar 1 <0> -0.0574 6 C6 0.0571 -0.1143 0.1119 C.ar 1 <0> -0.1663 7 C7 -1.2726 -0.7665 0.1241 C.2 1 <0> 0.4696 8 C8 -1.3750 -2.2343 0.2756 C.ar 1 <0> -0.1717 9 C9 -1.9589 -2.7822 1.4187 C.ar 1 <0> -0.0989 10 C10 -2.0516 -4.1530 1.5543 C.ar 1 <0> 0.1071 11 C11 -1.5664 -4.9875 0.5586 C.ar 1 <0> -0.0819 12 C12 -0.9864 -4.4552 -0.5762 C.ar 1 <0> -0.1076 13 C13 -0.8919 -3.0806 -0.7294 C.ar 1 <0> 0.1683 14 O1 -0.3277 -2.5570 -1.8478 O.3 1 <0> -0.4861 15 F1 -2.6165 -4.6833 2.6611 F 1 <0> -0.1166 16 N1 -2.3528 -0.0469 0.0013 N.pl3 1 <0> -0.5235 17 C14 -2.2643 1.4153 0.0152 C.3 1 <0> 0.0331 18 C15 -2.7219 1.9668 -1.3366 C.3 1 <0> -0.1298 19 C16 -2.6295 3.4940 -1.3220 C.3 1 <0> -0.1432 20 C17 -3.0802 4.0372 -2.6535 C.2 1 <0> 0.5157 21 O2 -3.4399 3.2777 -3.5280 O.2 1 <0> -0.5409 22 N2 -3.0835 5.3670 -2.8726 N.am 1 <0> -0.8506 23 Cl1 4.1023 1.8686 0.0737 Cl 1 <0> -0.0209 24 H1 0.7750 -1.1755 1.8382 H 1 <0> 0.1527 25 H2 2.9791 -0.0847 1.8128 H 1 <0> 0.1590 26 H3 1.8437 2.1655 -1.6325 H 1 <0> 0.1581 27 H4 -0.3670 1.0879 -1.6192 H 1 <0> 0.1493 28 H5 -2.3374 -2.1350 2.1960 H 1 <0> 0.1547 29 H6 -1.6422 -6.0589 0.6713 H 1 <0> 0.1623 30 H7 -0.6100 -5.1108 -1.3475 H 1 <0> 0.1639 31 H8 -2.9041 1.8106 0.8043 H 1 <0> 0.1348 32 H9 -1.2327 1.7152 0.1996 H 1 <0> 0.1284 33 H10 -2.0821 1.5716 -2.1256 H 1 <0> 0.0909 34 H11 -3.7535 1.6670 -1.5210 H 1 <0> 0.0974 35 H12 -3.2693 3.8892 -0.5330 H 1 <0> 0.1082 36 H13 -1.5979 3.7938 -1.1377 H 1 <0> 0.1053 37 H14 -2.7959 5.9745 -2.1732 H 1 <0> 0.4053 38 H15 -3.3736 5.7167 -3.7296 H 1 <0> 0.4095 39 H16 0.6271 -2.4197 -1.7794 H 1 <0> 0.4085 40 H17 -3.2150 -0.4797 -0.0992 H 1 <0> 0.4442 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 2 25 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 26 1 10 5 6 ar 11 5 27 1 12 6 7 1 13 7 8 1 14 7 16 2 15 8 13 ar 16 8 9 ar 17 9 10 ar 18 9 28 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 29 1 23 12 13 ar 24 12 30 1 25 13 14 1 26 14 39 1 27 16 17 1 28 16 40 1 29 17 18 1 30 17 31 1 31 17 32 1 32 18 19 1 33 18 33 1 34 18 34 1 35 19 20 1 36 19 35 1 37 19 36 1 38 20 21 2 39 20 22 am 40 22 37 1 41 22 38 1 @MOLECULE ZINC00074840 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1985 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0091 3 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.1501 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.1391 5 H2 0.6556 -1.5845 -1.3079 H 1 <0> 0.1305 6 C4 2.1652 -0.0794 -1.2080 C.ar 1 <0> -0.1415 7 C5 2.5233 1.2123 -1.5460 C.ar 1 <0> -0.1111 8 C6 3.8506 1.5958 -1.5013 C.ar 1 <0> -0.1114 9 C7 4.8199 0.6877 -1.1181 C.ar 1 <0> -0.0984 10 C8 4.4617 -0.6037 -0.7792 C.ar 1 <0> -0.1112 11 C9 3.1339 -0.9860 -0.8198 C.ar 1 <0> -0.1014 12 O1 0.0970 0.0703 -2.4117 O.3 1 <0> -0.5461 13 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.5037 14 C10 -2.0260 -0.1396 1.2760 C.3 1 <0> -0.0512 15 H3 1.0039 1.9031 0.0027 H 1 <0> 0.1145 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0837 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0911 18 H6 1.7660 1.9217 -1.8454 H 1 <0> 0.1230 19 H7 4.1304 2.6048 -1.7660 H 1 <0> 0.1322 20 H8 5.8569 0.9871 -1.0838 H 1 <0> 0.1324 21 H9 5.2190 -1.3133 -0.4801 H 1 <0> 0.1326 22 H10 2.8537 -1.9939 -0.5515 H 1 <0> 0.1274 23 H11 0.1157 1.0369 -2.4332 H 1 <0> 0.3867 24 H12 -1.8879 -0.1129 -0.7598 H 1 <0> 0.4318 25 H13 -3.0486 -0.5169 1.2837 H 1 <0> 0.1288 26 H14 -1.4732 -0.5714 2.1102 H 1 <0> 0.1241 27 H15 -2.0386 0.9461 1.3715 H 1 <0> 0.1245 28 H16 -1.3644 -1.5176 -0.0760 H 1 <0> 0.4311 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 6 1 10 4 12 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 18 1 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 22 1 22 12 23 1 23 13 14 1 24 13 24 1 25 13 28 1 26 14 25 1 27 14 26 1 28 14 27 1 @MOLECULE ZINC03978028 61 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1333 0.8318 0.5214 C.3 1 <0> -0.1584 2 C2 -1.6773 -0.6276 0.4656 C.3 1 <0> -0.1253 3 C3 -2.8728 -1.5458 0.7276 C.3 1 <0> -0.1113 4 C4 -2.4168 -3.0053 0.6719 C.3 1 <0> -0.1063 5 H1 -1.5834 -3.1781 1.3528 H 1 <0> 0.1072 6 C5 -2.0449 -3.4163 -0.7771 C.3 1 <0> -0.1299 7 C6 -2.2829 -4.9410 -0.7779 C.3 1 <0> -0.0002 8 H2 -2.7153 -5.2484 -1.7301 H 1 <0> 0.1650 9 N1 -3.2231 -5.2369 0.3187 N.4 1 <0> -0.3797 10 C7 -3.5925 -3.9661 0.9787 C.3 1 <0> -0.0073 11 C8 -4.4270 -5.8815 -0.2227 C.3 1 <0> -0.0435 12 C9 -0.9802 -5.6634 -0.5497 C.2 1 <0> 0.5175 13 O1 -0.8423 -6.3719 0.4250 O.2 1 <0> -0.5253 14 N2 0.0317 -5.5221 -1.4287 N.am 1 <0> -0.6578 15 C10 1.2981 -6.2244 -1.2068 C.3 1 <0> 0.1115 16 H3 1.1006 -7.1945 -0.7509 H 1 <0> 0.1400 17 C11 2.0110 -6.4257 -2.5456 C.3 1 <0> 0.0888 18 H4 2.3067 -5.4573 -2.9491 H 1 <0> 0.1192 19 C12 1.0650 -7.1210 -3.5282 C.3 1 <0> 0.0972 20 H5 1.5581 -7.2284 -4.4943 H 1 <0> 0.0988 21 C13 0.7017 -8.5053 -2.9822 C.3 1 <0> 0.0812 22 H6 0.0732 -9.0281 -3.7032 H 1 <0> 0.0815 23 C14 1.9879 -9.3040 -2.7495 C.3 1 <0> 0.0658 24 H7 1.7420 -10.2702 -2.3091 H 1 <0> 0.0815 25 C15 2.8981 -8.5244 -1.7970 C.3 1 <0> 0.0744 26 H8 2.4019 -8.4084 -0.8335 H 1 <0> 0.0957 27 O2 3.1722 -7.2353 -2.3501 O.3 1 <0> -0.3189 28 S1 4.4541 -9.4291 -1.5711 S.3 1 <0> -0.1950 29 C16 5.1702 -8.7030 -0.0710 C.3 1 <0> -0.1230 30 O3 2.6580 -9.5038 -3.9958 O.3 1 <0> -0.5438 31 O4 -0.0041 -8.3622 -1.7480 O.3 1 <0> -0.5418 32 O5 -0.1219 -6.3403 -3.6819 O.3 1 <0> -0.5614 33 C17 2.1851 -5.3947 -0.2764 C.3 1 <0> -0.0330 34 H9 2.4673 -4.4673 -0.7749 H 1 <0> 0.0988 35 C18 1.4165 -5.0708 1.0063 C.3 1 <0> -0.1490 36 Cl1 3.6696 -6.3326 0.1331 Cl 1 <0> -0.1446 37 H10 -1.2816 1.4859 0.3348 H 1 <0> 0.0613 38 H11 -2.8963 1.0032 -0.2378 H 1 <0> 0.0571 39 H12 -2.5467 1.0458 1.5069 H 1 <0> 0.0580 40 H13 -1.2638 -0.8417 -0.5199 H 1 <0> 0.0646 41 H14 -0.9142 -0.7991 1.2249 H 1 <0> 0.0663 42 H15 -3.2863 -1.3318 1.7131 H 1 <0> 0.0806 43 H16 -3.6358 -1.3744 -0.0316 H 1 <0> 0.0767 44 H17 -2.6984 -2.9239 -1.4972 H 1 <0> 0.1144 45 H18 -0.9994 -3.1894 -0.9858 H 1 <0> 0.1125 46 H19 -3.6930 -4.1114 2.0542 H 1 <0> 0.1383 47 H20 -4.5202 -3.5767 0.5592 H 1 <0> 0.1370 48 H21 -4.1490 -6.8102 -0.7211 H 1 <0> 0.1223 49 H22 -5.1196 -6.0988 0.5904 H 1 <0> 0.1273 50 H23 -4.9056 -5.2139 -0.9391 H 1 <0> 0.1228 51 H24 -0.0786 -4.9555 -2.2082 H 1 <0> 0.4156 52 H25 6.0475 -9.2769 0.2274 H 1 <0> 0.1113 53 H26 5.4611 -7.6715 -0.2698 H 1 <0> 0.0860 54 H27 4.4322 -8.7242 0.7309 H 1 <0> 0.0821 55 H28 3.4825 -10.0037 -3.9232 H 1 <0> 0.3932 56 H29 -0.2659 -9.2014 -1.3450 H 1 <0> 0.3810 57 H30 -0.7676 -6.7222 -4.2921 H 1 <0> 0.3866 58 H31 1.1344 -5.9982 1.5047 H 1 <0> 0.0796 59 H32 2.0484 -4.4798 1.6691 H 1 <0> 0.0674 60 H33 0.5191 -4.5038 0.7587 H 1 <0> 0.0572 61 H34 -2.7824 -5.8505 0.9875 H 1 <0> 0.4323 @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 10 1 13 4 6 1 14 6 7 1 15 6 44 1 16 6 45 1 17 7 8 1 18 7 9 1 19 7 12 1 20 9 10 1 21 9 11 1 22 9 61 1 23 10 46 1 24 10 47 1 25 11 48 1 26 11 49 1 27 11 50 1 28 12 13 2 29 12 14 am 30 14 15 1 31 14 51 1 32 15 16 1 33 15 17 1 34 15 33 1 35 17 18 1 36 17 27 1 37 17 19 1 38 19 20 1 39 19 21 1 40 19 32 1 41 21 22 1 42 21 23 1 43 21 31 1 44 23 24 1 45 23 25 1 46 23 30 1 47 25 26 1 48 25 27 1 49 25 28 1 50 28 29 1 51 29 52 1 52 29 53 1 53 29 54 1 54 30 55 1 55 31 56 1 56 32 57 1 57 33 34 1 58 33 35 1 59 33 36 1 60 35 58 1 61 35 59 1 62 35 60 1 @MOLECULE ZINC03978029 61 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.9057 1.5144 0.0751 C.3 1 <0> -0.1582 2 C2 -0.7386 -0.0047 0.1486 C.3 1 <0> -0.1268 3 C3 -2.1147 -0.6719 0.1019 C.3 1 <0> -0.1117 4 C4 -1.9477 -2.1910 0.1754 C.3 1 <0> -0.1050 5 H1 -1.3603 -2.4754 1.0485 H 1 <0> 0.1096 6 C5 -1.3109 -2.7437 -1.1268 C.3 1 <0> -0.1299 7 C6 -1.8288 -4.1965 -1.1776 C.3 1 <0> -0.0041 8 H2 -2.0597 -4.4721 -2.2065 H 1 <0> 0.1606 9 N1 -3.0521 -4.2531 -0.3565 N.4 1 <0> -0.3794 10 C7 -3.3244 -2.9012 0.1775 C.3 1 <0> -0.0056 11 C8 -4.1827 -4.6952 -1.1837 C.3 1 <0> -0.0477 12 C9 -0.7880 -5.1317 -0.6179 C.2 1 <0> 0.5066 13 O1 -0.8074 -5.4265 0.5584 O.2 1 <0> -0.5197 14 N2 0.1644 -5.6404 -1.4245 N.am 1 <0> -0.6909 15 C10 1.1073 -6.6355 -0.9075 C.3 1 <0> 0.0945 16 H3 1.1530 -6.5625 0.1791 H 1 <0> 0.1627 17 C11 2.4959 -6.3758 -1.4951 C.3 1 <0> 0.0859 18 H4 2.4559 -6.4747 -2.5798 H 1 <0> 0.1299 19 C12 3.4893 -7.3921 -0.9260 C.3 1 <0> 0.0957 20 H5 4.4699 -7.2335 -1.3746 H 1 <0> 0.1022 21 C13 3.5845 -7.2066 0.5916 C.3 1 <0> 0.0756 22 H6 4.3316 -7.8894 0.9962 H 1 <0> 0.0899 23 C14 3.9938 -5.7618 0.8936 C.3 1 <0> 0.0668 24 H7 4.0103 -5.6058 1.9723 H 1 <0> 0.0820 25 C15 2.9809 -4.8084 0.2542 C.3 1 <0> 0.0735 26 H8 1.9980 -4.9729 0.6957 H 1 <0> 0.0917 27 O2 2.9189 -5.0545 -1.1523 O.3 1 <0> -0.3393 28 S1 3.4960 -3.0938 0.5464 S.3 1 <0> -0.1950 29 C16 2.0872 -2.1079 -0.0313 C.3 1 <0> -0.1250 30 O3 5.2934 -5.5111 0.3549 O.3 1 <0> -0.5403 31 O4 2.3147 -7.4800 1.1872 O.3 1 <0> -0.5436 32 O5 3.0386 -8.7161 -1.2191 O.3 1 <0> -0.5404 33 C17 0.6391 -8.0367 -1.3054 C.3 1 <0> -0.0117 34 H9 1.2738 -8.7817 -0.8256 H 1 <0> 0.1571 35 C18 -0.8101 -8.2366 -0.8572 C.3 1 <0> -0.1534 36 Cl1 0.7452 -8.2200 -3.0959 Cl 1 <0> -0.1803 37 H10 0.0747 1.9897 0.1083 H 1 <0> 0.0615 38 H11 -1.4070 1.7802 -0.8556 H 1 <0> 0.0574 39 H12 -1.5037 1.8555 0.9201 H 1 <0> 0.0586 40 H13 -0.1406 -0.3458 -0.6965 H 1 <0> 0.0642 41 H14 -0.2373 -0.2705 1.0792 H 1 <0> 0.0669 42 H15 -2.7127 -0.3308 0.9470 H 1 <0> 0.0820 43 H16 -2.6160 -0.4061 -0.8287 H 1 <0> 0.0772 44 H17 -1.6565 -2.1809 -1.9939 H 1 <0> 0.1170 45 H18 -0.2230 -2.7244 -1.0621 H 1 <0> 0.1120 46 H19 -3.7168 -2.9652 1.1924 H 1 <0> 0.1403 47 H20 -4.0251 -2.3723 -0.4685 H 1 <0> 0.1383 48 H21 -3.9721 -5.6855 -1.5875 H 1 <0> 0.1226 49 H22 -5.0852 -4.7359 -0.5738 H 1 <0> 0.1307 50 H23 -4.3297 -3.9923 -2.0037 H 1 <0> 0.1260 51 H24 0.2256 -5.3478 -2.3472 H 1 <0> 0.4100 52 H25 2.2976 -1.0493 0.1212 H 1 <0> 0.1119 53 H26 1.9225 -2.2963 -1.0922 H 1 <0> 0.0839 54 H27 1.1949 -2.3855 0.5298 H 1 <0> 0.0733 55 H28 5.6167 -4.6129 0.5096 H 1 <0> 0.3915 56 H29 2.3000 -7.3739 2.1482 H 1 <0> 0.3854 57 H30 3.6215 -9.4126 -0.8871 H 1 <0> 0.3869 58 H31 -1.4448 -7.4915 -1.3370 H 1 <0> 0.0448 59 H32 -1.1437 -9.2348 -1.1407 H 1 <0> 0.0728 60 H33 -0.8743 -8.1257 0.2252 H 1 <0> 0.0762 61 H34 -2.9189 -4.8988 0.4073 H 1 <0> 0.4321 @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 10 1 13 4 6 1 14 6 7 1 15 6 44 1 16 6 45 1 17 7 8 1 18 7 9 1 19 7 12 1 20 9 10 1 21 9 11 1 22 9 61 1 23 10 46 1 24 10 47 1 25 11 48 1 26 11 49 1 27 11 50 1 28 12 13 2 29 12 14 am 30 14 15 1 31 14 51 1 32 15 16 1 33 15 17 1 34 15 33 1 35 17 18 1 36 17 27 1 37 17 19 1 38 19 20 1 39 19 21 1 40 19 32 1 41 21 22 1 42 21 23 1 43 21 31 1 44 23 24 1 45 23 25 1 46 23 30 1 47 25 26 1 48 25 27 1 49 25 28 1 50 28 29 1 51 29 52 1 52 29 53 1 53 29 54 1 54 30 55 1 55 31 56 1 56 32 57 1 57 33 34 1 58 33 35 1 59 33 36 1 60 35 58 1 61 35 59 1 62 35 60 1 @MOLECULE ZINC00074838 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1790 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0063 3 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.1505 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.1387 5 H2 1.7648 -0.1951 -1.2215 H 1 <0> 0.1511 6 C4 0.6316 -2.0003 -1.3275 C.ar 1 <0> -0.1646 7 C5 -0.4782 -2.6030 -1.8896 C.ar 1 <0> -0.1471 8 C6 -0.5576 -3.9816 -1.9545 C.ar 1 <0> -0.1022 9 C7 0.4730 -4.7574 -1.4577 C.ar 1 <0> -0.0985 10 C8 1.5833 -4.1547 -0.8964 C.ar 1 <0> -0.1014 11 C9 1.6646 -2.7761 -0.8354 C.ar 1 <0> -0.0955 12 O1 0.0970 0.0703 -2.4117 O.3 1 <0> -0.5275 13 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.5133 14 C10 -2.0260 -0.1396 1.2760 C.3 1 <0> -0.0509 15 H3 1.0039 1.9031 0.0027 H 1 <0> 0.1093 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0890 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0849 18 H6 -1.2834 -1.9969 -2.2778 H 1 <0> 0.1192 19 H7 -1.4250 -4.4525 -2.3930 H 1 <0> 0.1356 20 H8 0.4107 -5.8344 -1.5077 H 1 <0> 0.1360 21 H9 2.3883 -4.7608 -0.5079 H 1 <0> 0.1368 22 H10 2.5336 -2.3051 -0.4002 H 1 <0> 0.1342 23 H11 -0.8379 -0.1575 -2.5075 H 1 <0> 0.3683 24 H12 -1.8879 -0.1129 -0.7598 H 1 <0> 0.4223 25 H13 -3.0486 -0.5169 1.2837 H 1 <0> 0.1287 26 H14 -1.4732 -0.5714 2.1102 H 1 <0> 0.1257 27 H15 -2.0386 0.9461 1.3715 H 1 <0> 0.1281 28 H16 -1.3644 -1.5176 -0.0760 H 1 <0> 0.4281 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 6 1 10 4 12 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 18 1 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 22 1 22 12 23 1 23 13 14 1 24 13 24 1 25 13 28 1 26 14 25 1 27 14 26 1 28 14 27 1 @MOLECULE ZINC00074836 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1959 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0091 3 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.1500 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.1391 5 H2 -1.4207 -1.6194 -0.0826 H 1 <0> 0.1307 6 C4 -2.1001 -0.1511 1.3091 C.ar 1 <0> -0.1417 7 C5 -2.7022 1.0866 1.4376 C.ar 1 <0> -0.1085 8 C6 -3.3138 1.4375 2.6266 C.ar 1 <0> -0.1112 9 C7 -3.3237 0.5505 3.6869 C.ar 1 <0> -0.0987 10 C8 -2.7224 -0.6875 3.5580 C.ar 1 <0> -0.1114 11 C9 -2.1145 -1.0401 2.3676 C.ar 1 <0> -0.1029 12 O1 -2.1582 0.0324 -1.0808 O.3 1 <0> -0.5463 13 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.5038 14 C10 2.1002 -0.0703 -1.1590 C.3 1 <0> -0.0513 15 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0909 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0835 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.1128 18 H6 -2.6944 1.7795 0.6093 H 1 <0> 0.1225 19 H7 -3.7836 2.4047 2.7273 H 1 <0> 0.1321 20 H8 -3.8010 0.8250 4.6160 H 1 <0> 0.1323 21 H9 -2.7299 -1.3803 4.3865 H 1 <0> 0.1325 22 H10 -1.6480 -2.0087 2.2656 H 1 <0> 0.1270 23 H11 -2.2100 0.9978 -1.0607 H 1 <0> 0.3867 24 H12 0.6317 -1.4840 -1.2540 H 1 <0> 0.4311 25 H13 2.6104 -0.4218 -2.0558 H 1 <0> 0.1288 26 H14 2.1628 1.0167 -1.1079 H 1 <0> 0.1245 27 H15 2.5740 -0.5034 -0.2781 H 1 <0> 0.1241 28 H16 0.2511 -0.0769 -2.0221 H 1 <0> 0.4319 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 1 9 4 6 1 10 4 12 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 18 1 15 8 9 ar 16 8 19 1 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 22 1 22 12 23 1 23 13 14 1 24 13 24 1 25 13 28 1 26 14 25 1 27 14 26 1 28 14 27 1 @MOLECULE ZINC19594578 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2963 -1.7884 -0.7145 C.3 1 <0> -0.0923 2 C2 1.4718 -3.0131 -0.4122 C.2 1 <0> 0.3012 3 C3 0.0896 -2.9174 -0.4479 C.2 1 <0> -0.3659 4 C4 -0.7042 -4.1738 -0.1379 C.3 1 <0> 0.1078 5 H1 -1.3383 -4.3964 -0.9961 H 1 <0> 0.0608 6 C5 0.1142 -5.4119 0.1811 C.2 1 <0> -0.3854 7 C6 -0.4961 -6.6246 0.4812 C.2 1 <0> 0.4775 8 O1 -1.8126 -6.7635 0.3291 O.3 1 <0> -0.6205 9 O2 0.2441 -7.6599 0.9261 O.3 1 <0> -0.3341 10 C7 -0.4487 -8.8759 1.2150 C.3 1 <0> 0.0364 11 C8 1.4942 -5.2852 0.1607 C.2 1 <0> 0.2892 12 N1 2.0880 -4.1435 -0.1272 N.2 1 <0> -0.6421 13 C9 2.3427 -6.4910 0.4723 C.3 1 <0> -0.1054 14 C10 -1.5971 -3.8874 1.0419 C.ar 1 <0> 0.0222 15 C11 -1.0432 -3.6451 2.2853 C.ar 1 <0> -0.1052 16 C12 -1.8620 -3.3825 3.3673 C.ar 1 <0> -0.0902 17 C13 -3.2350 -3.3617 3.2062 C.ar 1 <0> -0.1344 18 C14 -3.7887 -3.6031 1.9630 C.ar 1 <0> -0.0786 19 C15 -2.9694 -3.8615 0.8798 C.ar 1 <0> -0.0045 20 N2 -3.5622 -4.1150 -0.4527 N.pl3 1 <0> 0.0414 21 O3 -4.4639 -4.9114 -0.5715 O.2 1 <0> -0.1804 22 O4 -3.1445 -3.5256 -1.4221 O.3 1 <0> -0.1243 23 C16 -0.5445 -1.7188 -0.7549 C.2 1 <0> 0.4850 24 O5 0.1786 -0.6320 -1.0224 O.2 1 <0> -0.6277 25 O6 -1.8910 -1.6562 -0.7820 O.3 1 <0> -0.3126 26 C17 -2.4753 -0.3927 -1.1050 C.3 1 <0> 0.0441 27 H2 3.3553 -2.0378 -0.6477 H 1 <0> 0.0511 28 H3 2.0687 -1.4364 -1.7207 H 1 <0> 0.0825 29 H4 2.0613 -1.0052 0.0062 H 1 <0> 0.0805 30 H5 -1.1939 -8.6944 1.9895 H 1 <0> 0.0514 31 H6 -0.9429 -9.2357 0.3125 H 1 <0> 0.0531 32 H7 0.2622 -9.6252 1.5632 H 1 <0> 0.0877 33 H8 2.0952 -7.2976 -0.2177 H 1 <0> 0.0761 34 H9 3.3960 -6.2316 0.3652 H 1 <0> 0.0659 35 H10 2.1507 -6.8159 1.4949 H 1 <0> 0.0804 36 H11 0.0294 -3.6613 2.4111 H 1 <0> 0.1319 37 H12 -1.4294 -3.1939 4.3387 H 1 <0> 0.1296 38 H13 -3.8749 -3.1572 4.0519 H 1 <0> 0.1333 39 H14 -4.8612 -3.5872 1.8373 H 1 <0> 0.1319 40 H15 -3.5617 -0.4808 -1.0919 H 1 <0> 0.0816 41 H16 -2.1623 0.3504 -0.3716 H 1 <0> 0.0468 42 H17 -2.1477 -0.0840 -2.0977 H 1 <0> 0.0541 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 12 1 6 2 3 2 7 3 4 1 8 3 23 1 9 4 5 1 10 4 6 1 11 4 14 1 12 6 7 2 13 6 11 1 14 7 8 1 15 7 9 1 16 9 10 1 17 10 30 1 18 10 31 1 19 10 32 1 20 11 12 2 21 11 13 1 22 13 33 1 23 13 34 1 24 13 35 1 25 14 19 ar 26 14 15 ar 27 15 16 ar 28 15 36 1 29 16 17 ar 30 16 37 1 31 17 18 ar 32 17 38 1 33 18 19 ar 34 18 39 1 35 19 20 1 36 20 21 2 37 20 22 1 38 23 24 2 39 23 25 1 40 25 26 1 41 26 40 1 42 26 41 1 43 26 42 1 @MOLECULE ZINC06627681 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0239 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3021 3 C2 -1.2011 -0.6379 0.0101 C.ar 1 <0> 0.1549 4 C3 -2.3748 0.1005 0.0195 C.ar 1 <0> -0.2271 5 C4 -3.5982 -0.5428 0.0277 C.ar 1 <0> -0.0020 6 C5 -3.6572 -1.9238 0.0266 C.ar 1 <0> -0.2327 7 C6 -2.4882 -2.6696 0.0172 C.ar 1 <0> 0.1543 8 C7 -1.2561 -2.0266 0.0032 C.ar 1 <0> 0.0227 9 O2 -0.1065 -2.7549 -0.0117 O.3 1 <0> -0.3126 10 C8 0.4536 -3.1089 1.2544 C.3 1 <0> 0.0351 11 O3 -2.5472 -4.0282 0.0166 O.3 1 <0> -0.3013 12 C9 -3.8474 -4.6211 0.0259 C.3 1 <0> 0.0236 13 C10 -4.8712 0.2637 0.0384 C.3 1 <0> -0.0163 14 C11 -5.3062 0.5346 -1.3789 C.ar 1 <0> -0.3083 15 C12 -4.9545 1.7101 -2.0132 C.ar 1 <0> 0.2250 16 N1 -5.3522 1.9181 -3.2597 N.ar 1 <0> -0.6043 17 C13 -6.0798 1.0161 -3.9019 C.ar 1 <0> 0.6032 18 N2 -6.4382 -0.1231 -3.3293 N.ar 1 <0> -0.6263 19 C14 -6.0690 -0.3996 -2.0826 C.ar 1 <0> 0.4894 20 N3 -6.4404 -1.5946 -1.4883 N.pl3 1 <0> -0.8360 21 N4 -6.4756 1.2708 -5.2034 N.pl3 1 <0> -0.8207 22 H1 1.0053 1.8021 0.0021 H 1 <0> 0.1035 23 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0589 24 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0581 25 H4 -2.3329 1.1797 0.0207 H 1 <0> 0.1363 26 H5 -4.6151 -2.4227 0.0334 H 1 <0> 0.1280 27 H6 -0.2648 -3.7070 1.8151 H 1 <0> 0.0438 28 H7 1.3650 -3.6864 1.0998 H 1 <0> 0.0924 29 H8 0.6878 -2.2033 1.8141 H 1 <0> 0.0441 30 H9 -4.3845 -4.3050 0.9202 H 1 <0> 0.0570 31 H10 -4.3978 -4.3036 -0.8597 H 1 <0> 0.0568 32 H11 -3.7517 -5.7069 0.0243 H 1 <0> 0.1041 33 H12 -5.6506 -0.2944 0.5572 H 1 <0> 0.0773 34 H13 -4.6980 1.2092 0.5523 H 1 <0> 0.0904 35 H14 -4.3619 2.4519 -1.4984 H 1 <0> 0.1633 36 H15 -6.1706 -1.7873 -0.5767 H 1 <0> 0.4079 37 H16 -6.2200 2.1014 -5.6342 H 1 <0> 0.4156 38 H17 -7.0085 0.6187 -5.6847 H 1 <0> 0.4133 39 H18 -6.9704 -2.2385 -1.9837 H 1 <0> 0.4067 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 25 1 10 5 6 ar 11 5 13 1 12 6 7 ar 13 6 26 1 14 7 8 ar 15 7 11 1 16 8 9 1 17 9 10 1 18 10 27 1 19 10 28 1 20 10 29 1 21 11 12 1 22 12 30 1 23 12 31 1 24 12 32 1 25 13 14 1 26 13 33 1 27 13 34 1 28 14 19 ar 29 14 15 ar 30 15 16 ar 31 15 35 1 32 16 17 ar 33 17 18 ar 34 17 21 1 35 18 19 ar 36 19 20 1 37 20 36 1 38 20 39 1 39 21 37 1 40 21 38 1 @MOLECULE ZINC03977994 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1359 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0439 3 C3 -1.4161 -0.5373 0.0719 C.3 1 <0> -0.0990 4 C4 -2.0801 0.1031 1.3018 C.3 1 <0> -0.1169 5 C5 -1.2994 -0.1838 2.5776 C.3 1 <0> -0.0413 6 H1 -1.7286 0.4212 3.3762 H 1 <0> 0.0802 7 C6 -1.4454 -1.6298 2.9647 C.ar 1 <0> -0.0713 8 C7 -2.6822 -2.2315 2.7643 C.ar 1 <0> -0.1049 9 C8 -2.8847 -3.5520 3.1027 C.ar 1 <0> -0.1469 10 C9 -1.8442 -4.2895 3.6494 C.ar 1 <0> 0.1010 11 C10 -0.6117 -3.6911 3.8478 C.ar 1 <0> -0.1472 12 C11 -0.4102 -2.3617 3.5036 C.ar 1 <0> -0.0578 13 C12 0.9586 -1.7769 3.7353 C.3 1 <0> -0.0845 14 C13 0.8979 -0.2509 3.7321 C.3 1 <0> -0.1144 15 C14 0.1810 0.1850 2.4509 C.3 1 <0> -0.0739 16 H2 0.2897 1.2619 2.3219 H 1 <0> 0.0860 17 C15 0.7515 -0.5268 1.2570 C.3 1 <0> -0.0830 18 H3 0.6133 -1.6027 1.3634 H 1 <0> 0.0841 19 C16 2.2066 -0.1901 0.9113 C.3 1 <0> -0.1133 20 C17 2.3044 -0.5713 -0.5911 C.3 1 <0> -0.1446 21 C18 0.8629 -0.5026 -1.1540 C.3 1 <0> 0.2508 22 C19 0.4181 -1.8390 -1.5817 C.1 1 <0> -0.2071 23 C20 0.0634 -2.9049 -1.9228 C.1 1 <0> -0.1828 24 O1 0.8017 0.4144 -2.2482 O.3 1 <0> -0.5405 25 O2 -2.0342 -5.5917 3.9888 O.3 1 <0> -0.5001 26 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0576 27 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0623 28 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0639 29 H7 -1.9616 -0.2615 -0.8306 H 1 <0> 0.0644 30 H8 -1.4003 -1.6217 0.1807 H 1 <0> 0.0656 31 H9 -2.1360 1.1816 1.1543 H 1 <0> 0.0727 32 H10 -3.0903 -0.2927 1.4067 H 1 <0> 0.0678 33 H11 -3.4929 -1.6583 2.3393 H 1 <0> 0.1278 34 H12 -3.8493 -4.0108 2.9433 H 1 <0> 0.1263 35 H13 0.1992 -4.2631 4.2739 H 1 <0> 0.1252 36 H14 1.3376 -2.1195 4.6981 H 1 <0> 0.0734 37 H15 1.6309 -2.1115 2.9453 H 1 <0> 0.0793 38 H16 0.3484 0.0957 4.6073 H 1 <0> 0.0684 39 H17 1.9090 0.1559 3.7458 H 1 <0> 0.0717 40 H18 2.4005 0.8732 1.0527 H 1 <0> 0.0752 41 H19 2.8935 -0.7910 1.5071 H 1 <0> 0.0695 42 H20 2.9451 0.1373 -1.1159 H 1 <0> 0.0807 43 H21 2.6991 -1.5819 -0.6957 H 1 <0> 0.0712 44 H22 -0.2538 -3.8582 -2.2279 H 1 <0> 0.2171 45 H23 1.3304 0.1495 -3.0134 H 1 <0> 0.3779 46 H24 -1.8389 -6.2162 3.2767 H 1 <0> 0.3892 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 33 1 21 9 10 ar 22 9 34 1 23 10 11 ar 24 10 25 1 25 11 12 ar 26 11 35 1 27 12 13 1 28 13 14 1 29 13 36 1 30 13 37 1 31 14 15 1 32 14 38 1 33 14 39 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 40 1 40 19 41 1 41 20 21 1 42 20 42 1 43 20 43 1 44 21 22 1 45 21 24 1 46 22 23 3 47 23 44 1 48 24 45 1 49 25 46 1 @MOLECULE ZINC03589203 18 17 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1660 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5139 3 O1 0.0203 -0.6160 1.0489 O.2 1 <0> -0.5579 4 N1 0.0001 -0.6716 -1.1688 N.am 1 <0> -0.6940 5 C3 0.0199 -2.1365 -1.1769 C.3 1 <0> 0.0915 6 H1 -0.5565 -2.5123 -0.3315 H 1 <0> 0.0944 7 C4 -0.5952 -2.6477 -2.4812 C.3 1 <0> -0.0460 8 S1 -2.3083 -2.0655 -2.6108 S.3 1 <0> -0.2625 9 C5 1.4431 -2.6201 -1.0692 C.2 1 <0> 0.4972 10 O2 2.3562 -1.8158 -0.9928 O.co2 1 <0> -0.6751 11 O3 1.6815 -3.8158 -1.0585 O.co2 1 <0> -0.6925 12 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0885 13 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0735 14 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0842 15 H5 -0.0145 -0.1822 -2.0061 H 1 <0> 0.3935 16 H6 -0.0188 -2.2718 -3.3265 H 1 <0> 0.0814 17 H7 -0.5804 -3.7376 -2.4872 H 1 <0> 0.1016 18 H8 -2.7363 -2.5716 -3.7811 H 1 <0> 0.0741 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 15 1 9 5 6 1 10 5 7 1 11 5 9 1 12 7 8 1 13 7 16 1 14 7 17 1 15 8 18 1 16 9 10 2 17 9 11 1 @MOLECULE ZINC08101114 81 83 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -7.8374 -0.1530 0.7552 C.3 1 <0> -0.1856 2 C2 -6.7461 -1.0411 1.3562 C.3 1 <0> 0.0341 3 H1 -7.1029 -1.4725 2.2915 H 1 <0> 0.1726 4 C3 -6.4040 -2.1637 0.3745 C.3 1 <0> 0.0683 5 H2 -7.2893 -2.7746 0.1980 H 1 <0> 0.1319 6 C4 -5.2914 -3.0351 0.9631 C.3 1 <0> -0.1906 7 C5 -4.9130 -4.1197 -0.0502 C.3 1 <0> -0.1513 8 C6 -4.4949 -3.4521 -1.3639 C.3 1 <0> 0.0097 9 H3 -4.2769 -4.2178 -2.1084 H 1 <0> 0.1719 10 C7 -5.6383 -2.5645 -1.8626 C.3 1 <0> 0.2240 11 H4 -6.5135 -3.1807 -2.0686 H 1 <0> 0.0846 12 O1 -5.9613 -1.5980 -0.8608 O.3 1 <0> -0.3946 13 O2 -5.2348 -1.8948 -3.0587 O.3 1 <0> -0.3343 14 C8 -6.2555 -1.0833 -3.6431 C.3 1 <0> 0.0800 15 H5 -6.9309 -0.7314 -2.8633 H 1 <0> 0.1340 16 C9 -7.0414 -1.9088 -4.6639 C.3 1 <0> 0.0113 17 H6 -7.8200 -1.2898 -5.1097 H 1 <0> 0.1826 18 C10 -6.0934 -2.4028 -5.7586 C.3 1 <0> -0.1714 19 C11 -5.4526 -1.2025 -6.4582 C.3 1 <0> 0.0329 20 H7 -6.2312 -0.5835 -6.9039 H 1 <0> 0.1794 21 C12 -4.6668 -0.3770 -5.4374 C.3 1 <0> 0.0296 22 H8 -4.2103 0.4781 -5.9358 H 1 <0> 0.1237 23 C13 -5.6147 0.1170 -4.3427 C.3 1 <0> 0.1180 24 H9 -6.3933 0.7360 -4.7885 H 1 <0> 0.1171 25 O3 -4.8808 0.8880 -3.3894 O.3 1 <0> -0.5258 26 O4 -3.6460 -1.1885 -4.8530 O.3 1 <0> -0.3492 27 C14 -2.3454 -0.5972 -4.8824 C.3 1 <0> 0.2161 28 H10 -2.1716 -0.1496 -5.8609 H 1 <0> 0.0892 29 C15 -1.2892 -1.6734 -4.6183 C.3 1 <0> 0.0780 30 H11 -1.3250 -2.4211 -5.4107 H 1 <0> 0.1172 31 C16 0.0968 -1.0219 -4.5916 C.3 1 <0> 0.0417 32 H12 0.3149 -0.5885 -5.5678 H 1 <0> 0.1701 33 C17 0.1107 0.0797 -3.5274 C.3 1 <0> 0.0839 34 C18 -0.9997 1.0883 -3.8335 C.3 1 <0> 0.0420 35 O5 -2.2579 0.4120 -3.8744 O.3 1 <0> -0.3639 36 C19 -0.1265 -0.5388 -2.1482 C.3 1 <0> -0.1884 37 O6 1.3762 0.7432 -3.5432 O.3 1 <0> -0.5470 38 N1 1.1098 -2.0347 -4.2662 N.4 1 <0> -0.5018 39 C20 1.1703 -3.0308 -5.3443 C.3 1 <0> -0.0570 40 O7 -1.5486 -2.2986 -3.3598 O.3 1 <0> -0.5553 41 N2 -4.5425 -1.6768 -7.5092 N.4 1 <0> -0.6358 42 N3 -7.6566 -3.0613 -3.9922 N.4 1 <0> -0.6405 43 N4 -3.2975 -2.6316 -1.1383 N.4 1 <0> -0.6354 44 N5 -5.5460 -0.2345 1.6153 N.4 1 <0> -0.5098 45 C21 -5.8419 0.7651 2.6503 C.3 1 <0> -0.0597 46 H13 -8.1598 0.5783 1.4963 H 1 <0> 0.1028 47 H14 -7.4436 0.3651 -0.1192 H 1 <0> 0.0857 48 H15 -8.6863 -0.7698 0.4602 H 1 <0> 0.1091 49 H16 -4.4196 -2.4170 1.1778 H 1 <0> 0.0701 50 H17 -5.6430 -3.5026 1.8829 H 1 <0> 0.1444 51 H18 -4.0830 -4.7092 0.3395 H 1 <0> 0.1321 52 H19 -5.7709 -4.7683 -0.2276 H 1 <0> 0.1357 53 H20 -5.3148 -3.0218 -5.3128 H 1 <0> 0.1239 54 H21 -6.6533 -2.9909 -6.4858 H 1 <0> 0.1341 55 H22 -4.4467 1.6668 -3.7638 H 1 <0> 0.4090 56 H23 -1.0222 1.8514 -3.0556 H 1 <0> 0.1388 57 H24 -0.8081 1.5580 -4.7983 H 1 <0> 0.0896 58 H25 0.5212 -1.4065 -2.0229 H 1 <0> 0.0635 59 H26 0.0986 0.1971 -1.3763 H 1 <0> 0.0926 60 H27 -1.1683 -0.8478 -2.0629 H 1 <0> 0.0854 61 H28 1.4555 1.4545 -2.8929 H 1 <0> 0.4226 62 H29 2.0104 -1.5904 -4.1680 H 1 <0> 0.4545 63 H30 1.9219 -3.7824 -5.1028 H 1 <0> 0.1455 64 H31 0.1974 -3.5109 -5.4504 H 1 <0> 0.1150 65 H32 1.4363 -2.5383 -6.2795 H 1 <0> 0.1346 66 H33 -2.3594 -2.8254 -3.3420 H 1 <0> 0.3794 67 H34 -5.0607 -2.2212 -8.1824 H 1 <0> 0.4564 68 H35 -4.1199 -0.8852 -7.9706 H 1 <0> 0.4521 69 H36 -8.1995 -2.7410 -3.2043 H 1 <0> 0.4474 70 H37 -8.2587 -3.5464 -4.6405 H 1 <0> 0.4610 71 H38 -2.5268 -3.2269 -0.8741 H 1 <0> 0.4495 72 H39 -3.0646 -2.1363 -1.9859 H 1 <0> 0.4382 73 H40 -4.7991 -0.8348 1.9313 H 1 <0> 0.4201 74 H41 -6.6488 1.4136 2.3089 H 1 <0> 0.1352 75 H42 -6.1451 0.2599 3.5673 H 1 <0> 0.1372 76 H43 -4.9514 1.3636 2.8425 H 1 <0> 0.1386 77 H44 -5.2653 0.2331 0.7665 H 1 <0> 0.4267 78 H45 -3.8217 -2.2498 -7.0966 H 1 <0> 0.4336 79 H46 -3.4785 -1.9682 -0.3999 H 1 <0> 0.4302 80 H47 0.8636 -2.4907 -3.4005 H 1 <0> 0.4307 81 H48 -6.9343 -3.6881 -3.6705 H 1 <0> 0.4283 @BOND 1 1 2 1 2 1 46 1 3 1 47 1 4 1 48 1 5 2 3 1 6 2 4 1 7 2 44 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 1 12 6 49 1 13 6 50 1 14 7 8 1 15 7 51 1 16 7 52 1 17 8 9 1 18 8 10 1 19 8 43 1 20 10 11 1 21 10 12 1 22 10 13 1 23 13 14 1 24 14 15 1 25 14 23 1 26 14 16 1 27 16 17 1 28 16 18 1 29 16 42 1 30 18 19 1 31 18 53 1 32 18 54 1 33 19 20 1 34 19 21 1 35 19 41 1 36 21 22 1 37 21 23 1 38 21 26 1 39 23 24 1 40 23 25 1 41 25 55 1 42 26 27 1 43 27 28 1 44 27 35 1 45 27 29 1 46 29 30 1 47 29 31 1 48 29 40 1 49 31 32 1 50 31 33 1 51 31 38 1 52 33 34 1 53 33 36 1 54 33 37 1 55 34 35 1 56 34 56 1 57 34 57 1 58 36 58 1 59 36 59 1 60 36 60 1 61 37 61 1 62 38 39 1 63 38 62 1 64 38 80 1 65 39 63 1 66 39 64 1 67 39 65 1 68 40 66 1 69 41 67 1 70 41 68 1 71 41 78 1 72 42 69 1 73 42 70 1 74 42 81 1 75 43 71 1 76 43 72 1 77 43 79 1 78 44 45 1 79 44 73 1 80 44 77 1 81 45 74 1 82 45 75 1 83 45 76 1 @MOLECULE ZINC16343331 34 34 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -7.6209 -1.5817 0.2027 C.3 1 <0> -0.1631 2 C2 -6.5803 -2.2470 1.1057 C.3 1 <0> 0.1501 3 C3 -7.2834 -3.1852 2.0887 C.3 1 <0> -0.1714 4 N1 -5.6409 -3.0149 0.2847 N.pl3 1 <0> -0.7023 5 C4 -4.3713 -3.2674 0.7473 C.cat 1 <0> 0.2753 6 N2 -4.0398 -2.9254 1.9596 N.pl3 1 <0> -0.7994 7 N3 -3.4484 -3.8831 -0.0724 N.pl3 1 <0> -0.6488 8 C5 -3.3048 -3.4709 -1.3811 C.2 1 <0> 0.5582 9 N4 -4.0379 -2.4977 -1.8415 N.2 1 <0> -0.7612 10 N5 -2.3871 -4.0880 -2.2001 N.pl3 1 <0> -0.6801 11 C6 -2.7462 -5.2382 -2.9115 C.ar 1 <0> 0.2084 12 C7 -2.1109 -5.5426 -4.1083 C.ar 1 <0> -0.1575 13 C8 -2.4673 -6.6784 -4.8085 C.ar 1 <0> -0.0712 14 C9 -3.4569 -7.5126 -4.3188 C.ar 1 <0> -0.0756 15 C10 -4.0916 -7.2116 -3.1265 C.ar 1 <0> -0.0712 16 C11 -3.7347 -6.0803 -2.4192 C.ar 1 <0> -0.1626 17 Cl1 -3.9033 -8.9389 -5.2020 Cl 1 <0> -0.0757 18 H1 -8.3199 -1.0104 0.8135 H 1 <0> 0.0722 19 H2 -7.1201 -0.9133 -0.4977 H 1 <0> 0.0634 20 H3 -8.1642 -2.3474 -0.3511 H 1 <0> 0.0612 21 H4 -6.0371 -1.4813 1.6594 H 1 <0> 0.0727 22 H5 -6.5420 -3.6592 2.7321 H 1 <0> 0.0576 23 H6 -7.9824 -2.6139 2.6996 H 1 <0> 0.0635 24 H7 -7.8266 -3.9509 1.5350 H 1 <0> 0.0590 25 H8 -5.9147 -3.3451 -0.5853 H 1 <0> 0.4031 26 H9 -3.1436 -3.1029 2.2857 H 1 <0> 0.4018 27 H10 -2.9003 -4.6058 0.2714 H 1 <0> 0.3972 28 H11 -4.5882 -1.9766 -1.2361 H 1 <0> 0.3470 29 H12 -1.4912 -3.7257 -2.2842 H 1 <0> 0.4191 30 H13 -1.3390 -4.8915 -4.4913 H 1 <0> 0.1339 31 H14 -1.9735 -6.9155 -5.7393 H 1 <0> 0.1350 32 H15 -4.8638 -7.8641 -2.7467 H 1 <0> 0.1321 33 H16 -4.2270 -5.8484 -1.4863 H 1 <0> 0.1277 34 H17 -4.6891 -2.4933 2.5363 H 1 <0> 0.4018 @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 5 6 2 14 5 7 1 15 6 26 1 16 6 34 1 17 7 8 1 18 7 27 1 19 8 9 2 20 8 10 1 21 9 28 1 22 10 11 1 23 10 29 1 24 11 16 ar 25 11 12 ar 26 12 13 ar 27 12 30 1 28 13 14 ar 29 13 31 1 30 14 15 ar 31 14 17 1 32 15 16 ar 33 15 32 1 34 16 33 1 @MOLECULE ZINC01851155 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1699 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1088 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1585 4 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.0377 5 H1 -1.9435 -0.1821 0.9097 H 1 <0> 0.1812 6 C5 -1.4129 -2.0405 0.0046 C.2 1 <0> 0.4584 7 O1 -1.5962 -2.6415 -1.0274 O.2 1 <0> -0.4857 8 O2 -1.1910 -2.7150 1.1437 O.3 1 <0> -0.3181 9 C6 -1.1853 -4.1416 1.0623 C.3 1 <0> 0.0669 10 C7 -0.9186 -4.7305 2.4491 C.3 1 <0> 0.0712 11 O3 -2.0032 -4.4059 3.3211 O.3 1 <0> -0.3929 12 C8 -1.8527 -4.9116 4.6491 C.3 1 <0> 0.3011 13 N1 -3.0136 -4.5233 5.4540 N.pl3 1 <0> -0.4639 14 C9 -4.0872 -3.7982 5.0248 C.2 1 <0> 0.2191 15 N2 -4.9309 -3.6390 6.0023 N.2 1 <0> -0.4196 16 C10 -4.4513 -4.2499 7.1130 C.2 1 <0> -0.1426 17 C11 -3.2224 -4.8265 6.7720 C.2 1 <0> 0.3175 18 N3 -2.5293 -5.5040 7.6946 N.2 1 <0> -0.5894 19 C12 -2.9837 -5.6416 8.9202 C.2 1 <0> 0.6649 20 N4 -4.1744 -5.1059 9.3115 N.am 1 <0> -0.6567 21 H2 -4.4810 -5.2259 10.2239 H 1 <0> 0.4228 22 C13 -4.9260 -4.4012 8.4369 C.2 1 <0> 0.5949 23 O4 -5.9933 -3.9197 8.7767 O.2 1 <0> -0.5008 24 N5 -2.2380 -6.3455 9.8322 N.pl3 1 <0> -0.8143 25 N6 -2.1438 -0.0470 -1.1772 N.4 1 <0> -0.6241 26 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0941 27 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0570 28 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0807 29 H6 0.5123 -0.3556 -0.8948 H 1 <0> 0.1041 30 H7 0.7568 -1.6008 1.2356 H 1 <0> 0.0717 31 H8 1.7647 -0.1336 1.2338 H 1 <0> 0.0853 32 H9 0.2319 -0.1594 2.1383 H 1 <0> 0.0771 33 H10 -2.1531 -4.4887 0.7002 H 1 <0> 0.0933 34 H11 -0.4033 -4.4632 0.3745 H 1 <0> 0.1025 35 H12 -0.8261 -5.8138 2.3721 H 1 <0> 0.0940 36 H13 0.0060 -4.3143 2.8488 H 1 <0> 0.0772 37 H14 -1.7795 -5.9987 4.6177 H 1 <0> 0.0845 38 H15 -0.9474 -4.4992 5.0945 H 1 <0> 0.0845 39 H16 -4.2169 -3.4139 4.0239 H 1 <0> 0.2194 40 H17 -1.3887 -6.7329 9.5685 H 1 <0> 0.4306 41 H18 -2.5602 -6.4556 10.7405 H 1 <0> 0.4204 42 H19 -1.6715 -0.3724 -2.0074 H 1 <0> 0.4428 43 H20 -3.0904 -0.3963 -1.1701 H 1 <0> 0.4432 44 H21 -2.1575 0.9619 -1.1717 H 1 <0> 0.4472 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 4 1 7 2 29 1 8 3 30 1 9 3 31 1 10 3 32 1 11 4 5 1 12 4 6 1 13 4 25 1 14 6 7 2 15 6 8 1 16 8 9 1 17 9 10 1 18 9 33 1 19 9 34 1 20 10 11 1 21 10 35 1 22 10 36 1 23 11 12 1 24 12 13 1 25 12 37 1 26 12 38 1 27 13 17 1 28 13 14 1 29 14 15 2 30 14 39 1 31 15 16 1 32 16 22 1 33 16 17 2 34 17 18 1 35 18 19 2 36 19 20 1 37 19 24 1 38 20 21 1 39 20 22 am 40 22 23 2 41 24 40 1 42 24 41 1 43 25 42 1 44 25 43 1 45 25 44 1 @MOLECULE ZINC03978001 65 69 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1383 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0615 3 C3 -1.4161 -0.5373 0.0719 C.3 1 <0> -0.1026 4 C4 -2.0801 0.1031 1.3018 C.3 1 <0> -0.1150 5 C5 -1.2994 -0.1838 2.5776 C.3 1 <0> -0.0410 6 H1 -1.7286 0.4212 3.3762 H 1 <0> 0.0801 7 C6 -1.4454 -1.6298 2.9647 C.ar 1 <0> -0.0730 8 C7 -2.6822 -2.2315 2.7643 C.ar 1 <0> -0.1052 9 C8 -2.8847 -3.5520 3.1027 C.ar 1 <0> -0.1470 10 C9 -1.8442 -4.2895 3.6494 C.ar 1 <0> 0.1018 11 C10 -0.6117 -3.6911 3.8478 C.ar 1 <0> -0.1471 12 C11 -0.4102 -2.3617 3.5036 C.ar 1 <0> -0.0578 13 C12 0.9586 -1.7769 3.7353 C.3 1 <0> -0.0847 14 C13 0.8979 -0.2509 3.7321 C.3 1 <0> -0.1143 15 C14 0.1810 0.1850 2.4509 C.3 1 <0> -0.0730 16 H2 0.2897 1.2619 2.3219 H 1 <0> 0.0856 17 C15 0.7515 -0.5268 1.2570 C.3 1 <0> -0.0815 18 H3 0.6133 -1.6027 1.3634 H 1 <0> 0.0843 19 C16 2.2066 -0.1901 0.9113 C.3 1 <0> -0.1124 20 C17 2.3044 -0.5713 -0.5911 C.3 1 <0> -0.1381 21 C18 0.8629 -0.5026 -1.1540 C.3 1 <0> 0.0952 22 H4 0.5335 -1.4922 -1.4707 H 1 <0> 0.0855 23 O1 0.8017 0.4144 -2.2482 O.3 1 <0> -0.3394 24 C19 0.9456 -0.0972 -3.4808 C.2 1 <0> 0.4564 25 O2 1.1177 -1.2843 -3.6259 O.2 1 <0> -0.5066 26 C20 0.8924 0.8090 -4.6837 C.3 1 <0> -0.1138 27 C21 1.0823 -0.0200 -5.9556 C.3 1 <0> -0.1013 28 C22 1.0283 0.9001 -7.1769 C.3 1 <0> -0.0929 29 C23 2.2887 1.7985 -7.2349 C.3 1 <0> -0.1237 30 C24 2.3749 2.1699 -8.7361 C.3 1 <0> -0.1263 31 C25 1.9484 0.8815 -9.4696 C.3 1 <0> -0.1264 32 C26 1.0922 0.0742 -8.4783 C.3 1 <0> -0.1213 33 O3 -2.0342 -5.5917 3.9888 O.3 1 <0> -0.5003 34 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0580 35 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0597 36 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0646 37 H8 -1.9616 -0.2615 -0.8306 H 1 <0> 0.0641 38 H9 -1.4003 -1.6217 0.1807 H 1 <0> 0.0651 39 H10 -2.1360 1.1816 1.1543 H 1 <0> 0.0729 40 H11 -3.0903 -0.2927 1.4067 H 1 <0> 0.0685 41 H12 -3.4929 -1.6583 2.3393 H 1 <0> 0.1279 42 H13 -3.8493 -4.0108 2.9433 H 1 <0> 0.1265 43 H14 0.1992 -4.2631 4.2739 H 1 <0> 0.1255 44 H15 1.3376 -2.1195 4.6981 H 1 <0> 0.0734 45 H16 1.6309 -2.1115 2.9453 H 1 <0> 0.0800 46 H17 0.3484 0.0957 4.6073 H 1 <0> 0.0681 47 H18 1.9090 0.1559 3.7458 H 1 <0> 0.0715 48 H19 2.4005 0.8732 1.0527 H 1 <0> 0.0736 49 H20 2.8935 -0.7910 1.5071 H 1 <0> 0.0693 50 H21 2.9451 0.1373 -1.1159 H 1 <0> 0.0733 51 H22 2.6991 -1.5819 -0.6957 H 1 <0> 0.0728 52 H23 -0.0746 1.3108 -4.7181 H 1 <0> 0.1046 53 H24 1.6857 1.5532 -4.6133 H 1 <0> 0.1055 54 H25 2.0493 -0.5218 -5.9212 H 1 <0> 0.0730 55 H26 0.2891 -0.7642 -6.0260 H 1 <0> 0.0720 56 H27 0.1243 1.5086 -7.1552 H 1 <0> 0.0772 57 H28 2.1555 2.6908 -6.6232 H 1 <0> 0.0665 58 H29 3.1734 1.2434 -6.9228 H 1 <0> 0.0684 59 H30 1.6895 2.9852 -8.9673 H 1 <0> 0.0651 60 H31 3.3961 2.4411 -9.0040 H 1 <0> 0.0644 61 H32 1.3607 1.1319 -10.3528 H 1 <0> 0.0624 62 H33 2.8287 0.3066 -9.7571 H 1 <0> 0.0626 63 H34 1.5570 -0.8925 -8.2846 H 1 <0> 0.0657 64 H35 0.0890 -0.0673 -8.8803 H 1 <0> 0.0635 65 H36 -1.8389 -6.2162 3.2767 H 1 <0> 0.3899 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 17 1 6 2 21 1 7 2 3 1 8 3 4 1 9 3 37 1 10 3 38 1 11 4 5 1 12 4 39 1 13 4 40 1 14 5 6 1 15 5 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 41 1 21 9 10 ar 22 9 42 1 23 10 11 ar 24 10 33 1 25 11 12 ar 26 11 43 1 27 12 13 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 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 48 1 40 19 49 1 41 20 21 1 42 20 50 1 43 20 51 1 44 21 22 1 45 21 23 1 46 23 24 1 47 24 25 2 48 24 26 1 49 26 27 1 50 26 52 1 51 26 53 1 52 27 28 1 53 27 54 1 54 27 55 1 55 28 32 1 56 28 29 1 57 28 56 1 58 29 30 1 59 29 57 1 60 29 58 1 61 30 31 1 62 30 59 1 63 30 60 1 64 31 32 1 65 31 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 33 65 1 @MOLECULE ZINC08101115 81 83 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.2879 -2.9232 -4.3272 C.3 1 <0> -0.1925 2 C2 1.9240 -2.7240 -5.7043 C.3 1 <0> 0.0309 3 H1 2.6964 -3.4771 -5.8601 H 1 <0> 0.1712 4 C3 2.5486 -1.3294 -5.7807 C.3 1 <0> 0.0690 5 H2 2.9268 -1.1552 -6.7881 H 1 <0> 0.1093 6 C4 3.7015 -1.2308 -4.7784 C.3 1 <0> -0.1749 7 C5 4.2824 0.1860 -4.8180 C.3 1 <0> -0.1539 8 C6 3.1663 1.1921 -4.5209 C.3 1 <0> 0.0126 9 H3 3.5587 2.2058 -4.6015 H 1 <0> 0.1685 10 C7 2.0340 0.9999 -5.5332 C.3 1 <0> 0.2234 11 H4 2.4054 1.2048 -6.5373 H 1 <0> 0.0785 12 O1 1.5601 -0.3466 -5.4662 O.3 1 <0> -0.3941 13 O2 0.9647 1.8975 -5.2283 O.3 1 <0> -0.3304 14 C8 -0.1131 1.8573 -6.1658 C.3 1 <0> 0.0819 15 H5 -0.1878 0.8564 -6.5909 H 1 <0> 0.1266 16 C9 0.1460 2.8685 -7.2844 C.3 1 <0> 0.0095 17 H6 -0.6761 2.8378 -7.9995 H 1 <0> 0.1826 18 C10 0.2509 4.2734 -6.6877 C.3 1 <0> -0.1716 19 C11 -1.0574 4.6242 -5.9761 C.3 1 <0> 0.0329 20 H7 -1.8795 4.5936 -6.6912 H 1 <0> 0.1789 21 C12 -1.3165 3.6131 -4.8575 C.3 1 <0> 0.0288 22 H8 -2.2485 3.8630 -4.3505 H 1 <0> 0.1241 23 C13 -1.4213 2.2081 -5.4542 C.3 1 <0> 0.1171 24 H9 -2.2434 2.1775 -6.1692 H 1 <0> 0.1163 25 O3 -1.6634 1.2637 -4.4094 O.3 1 <0> -0.5234 26 O4 -0.2387 3.6532 -3.9200 O.3 1 <0> -0.3489 27 C14 -0.6550 3.8126 -2.5623 C.3 1 <0> 0.2163 28 H10 -1.4354 4.5717 -2.5081 H 1 <0> 0.0879 29 C15 0.5400 4.2471 -1.7096 C.3 1 <0> 0.0778 30 H11 0.9012 5.2156 -2.0554 H 1 <0> 0.1154 31 C16 0.1000 4.3575 -0.2465 C.3 1 <0> 0.0422 32 H12 -0.6619 5.1313 -0.1522 H 1 <0> 0.1692 33 C17 -0.4774 3.0123 0.2044 C.3 1 <0> 0.0839 34 C18 -1.6331 2.6255 -0.7222 C.3 1 <0> 0.0425 35 O5 -1.1631 2.5708 -2.0707 O.3 1 <0> -0.3626 36 C19 0.6121 1.9401 0.1379 C.3 1 <0> -0.1864 37 O6 -0.9577 3.1242 1.5456 O.3 1 <0> -0.5481 38 N1 1.2572 4.7027 0.5899 N.4 1 <0> -0.5021 39 C20 1.7407 6.0419 0.2283 C.3 1 <0> -0.0565 40 O7 1.5850 3.2792 -1.8236 O.3 1 <0> -0.5531 41 N2 -0.9567 5.9731 -5.4032 N.4 1 <0> -0.6359 42 N3 1.4021 2.5317 -7.9676 N.4 1 <0> -0.6410 43 N4 2.6544 0.9704 -3.1620 N.4 1 <0> -0.6363 44 N5 0.8939 -2.8568 -6.7433 N.4 1 <0> -0.5064 45 C21 0.3783 -4.2323 -6.7486 C.3 1 <0> -0.0591 46 H13 2.0598 -2.8703 -3.5594 H 1 <0> 0.1063 47 H14 0.5476 -2.1424 -4.1525 H 1 <0> 0.0894 48 H15 0.8031 -3.8987 -4.2885 H 1 <0> 0.1031 49 H16 3.3318 -1.4450 -3.7756 H 1 <0> 0.0935 50 H17 4.4768 -1.9498 -5.0430 H 1 <0> 0.1380 51 H18 5.0670 0.2796 -4.0671 H 1 <0> 0.1320 52 H19 4.6970 0.3827 -5.8067 H 1 <0> 0.1298 53 H20 1.0729 4.3040 -5.9726 H 1 <0> 0.1246 54 H21 0.4355 4.9938 -7.4846 H 1 <0> 0.1342 55 H22 -2.4783 1.4250 -3.9144 H 1 <0> 0.4101 56 H23 -2.0201 1.6486 -0.4323 H 1 <0> 0.1395 57 H24 -2.4263 3.3689 -0.6438 H 1 <0> 0.0887 58 H25 1.5349 2.3329 0.5647 H 1 <0> 0.0616 59 H26 0.2945 1.0638 0.7030 H 1 <0> 0.0935 60 H27 0.7830 1.6598 -0.9015 H 1 <0> 0.0870 61 H28 -1.3379 2.3073 1.8967 H 1 <0> 0.4229 62 H29 0.9845 4.6945 1.5613 H 1 <0> 0.4544 63 H30 2.5994 6.2980 0.8489 H 1 <0> 0.1451 64 H31 2.0353 6.0507 -0.8211 H 1 <0> 0.1145 65 H32 0.9461 6.7706 0.3887 H 1 <0> 0.1340 66 H33 1.9914 3.2405 -2.7002 H 1 <0> 0.3784 67 H34 -0.7858 6.6400 -6.1409 H 1 <0> 0.4561 68 H35 -1.8195 6.2045 -4.9339 H 1 <0> 0.4525 69 H36 1.3713 1.5706 -8.2735 H 1 <0> 0.4441 70 H37 1.5225 3.1354 -8.7670 H 1 <0> 0.4612 71 H38 3.3620 1.2268 -2.4900 H 1 <0> 0.4483 72 H39 1.8315 1.5358 -3.0161 H 1 <0> 0.4384 73 H40 0.1389 -2.2153 -6.5523 H 1 <0> 0.4258 74 H41 1.1939 -4.9253 -6.9550 H 1 <0> 0.1365 75 H42 -0.0557 -4.4614 -5.7754 H 1 <0> 0.1326 76 H43 -0.3860 -4.3308 -7.5195 H 1 <0> 0.1400 77 H44 1.2957 -2.6447 -7.6442 H 1 <0> 0.4295 78 H45 -0.1957 6.0015 -4.7413 H 1 <0> 0.4341 79 H46 2.4180 -0.0037 -3.0464 H 1 <0> 0.4397 80 H47 1.9927 4.0281 0.4414 H 1 <0> 0.4313 81 H48 2.1752 2.6576 -7.3316 H 1 <0> 0.4293 @BOND 1 1 2 1 2 1 46 1 3 1 47 1 4 1 48 1 5 2 3 1 6 2 4 1 7 2 44 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 1 12 6 49 1 13 6 50 1 14 7 8 1 15 7 51 1 16 7 52 1 17 8 9 1 18 8 10 1 19 8 43 1 20 10 11 1 21 10 12 1 22 10 13 1 23 13 14 1 24 14 15 1 25 14 23 1 26 14 16 1 27 16 17 1 28 16 18 1 29 16 42 1 30 18 19 1 31 18 53 1 32 18 54 1 33 19 20 1 34 19 21 1 35 19 41 1 36 21 22 1 37 21 23 1 38 21 26 1 39 23 24 1 40 23 25 1 41 25 55 1 42 26 27 1 43 27 28 1 44 27 35 1 45 27 29 1 46 29 30 1 47 29 31 1 48 29 40 1 49 31 32 1 50 31 33 1 51 31 38 1 52 33 34 1 53 33 36 1 54 33 37 1 55 34 35 1 56 34 56 1 57 34 57 1 58 36 58 1 59 36 59 1 60 36 60 1 61 37 61 1 62 38 39 1 63 38 62 1 64 38 80 1 65 39 63 1 66 39 64 1 67 39 65 1 68 40 66 1 69 41 67 1 70 41 68 1 71 41 78 1 72 42 69 1 73 42 70 1 74 42 81 1 75 43 71 1 76 43 72 1 77 43 79 1 78 44 45 1 79 44 73 1 80 44 77 1 81 45 74 1 82 45 75 1 83 45 76 1 @MOLECULE ZINC08101116 81 83 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.4454 3.3193 -4.6304 C.3 1 <0> -0.1910 2 C2 -2.1895 2.6870 -4.0273 C.3 1 <0> 0.0329 3 H1 -1.7485 3.3732 -3.3044 H 1 <0> 0.1622 4 C3 -2.5632 1.3791 -3.3268 C.3 1 <0> 0.0586 5 H2 -1.6572 0.8765 -2.9880 H 1 <0> 0.1306 6 C4 -3.4592 1.6825 -2.1231 C.3 1 <0> -0.1459 7 C5 -3.8779 0.3652 -1.4632 C.3 1 <0> -0.1537 8 C6 -4.5794 -0.5138 -2.5032 C.3 1 <0> 0.0050 9 H3 -5.4892 -0.0195 -2.8438 H 1 <0> 0.1843 10 C7 -3.6401 -0.7325 -3.6921 C.3 1 <0> 0.2234 11 H4 -4.1496 -1.3218 -4.4544 H 1 <0> 0.1048 12 O1 -3.2645 0.5328 -4.2400 O.3 1 <0> -0.3627 13 O2 -2.4711 -1.4281 -3.2543 O.3 1 <0> -0.3707 14 C8 -1.5562 -1.7459 -4.3050 C.3 1 <0> 0.0755 15 H5 -1.6470 -1.0074 -5.1016 H 1 <0> 0.1258 16 C9 -1.8780 -3.1354 -4.8586 C.3 1 <0> 0.0103 17 H6 -1.1801 -3.3778 -5.6600 H 1 <0> 0.1852 18 C10 -1.7505 -4.1719 -3.7404 C.3 1 <0> -0.1695 19 C11 -0.3216 -4.1591 -3.1936 C.3 1 <0> 0.0344 20 H7 0.3763 -4.4016 -3.9951 H 1 <0> 0.1800 21 C12 0.0002 -2.7696 -2.6401 C.3 1 <0> 0.0324 22 H8 1.0182 -2.7605 -2.2505 H 1 <0> 0.1237 23 C13 -0.1273 -1.7331 -3.7582 C.3 1 <0> 0.1170 24 H9 0.5706 -1.9755 -4.5597 H 1 <0> 0.1183 25 O3 0.1733 -0.4352 -3.2412 O.3 1 <0> -0.5379 26 O4 -0.9147 -2.4518 -1.5894 O.3 1 <0> -0.3517 27 C14 -0.2891 -1.9565 -0.4039 C.3 1 <0> 0.2228 28 H10 0.6293 -2.5133 -0.2177 H 1 <0> 0.0863 29 C15 -1.2393 -2.1270 0.7842 C.3 1 <0> 0.0671 30 H11 -1.4405 -3.1868 0.9406 H 1 <0> 0.1094 31 C16 -0.5860 -1.5394 2.0389 C.3 1 <0> 0.0439 32 H12 0.3230 -2.0945 2.2707 H 1 <0> 0.1664 33 C17 -0.2373 -0.0706 1.7795 C.3 1 <0> 0.0836 34 C18 0.6742 0.0205 0.5529 C.3 1 <0> 0.0441 35 O5 0.0192 -0.5711 -0.5709 O.3 1 <0> -0.3570 36 C19 -1.5207 0.7219 1.5228 C.3 1 <0> -0.1980 37 O6 0.4383 0.4681 2.9176 O.3 1 <0> -0.5497 38 N1 -1.5201 -1.6324 3.1688 N.4 1 <0> -0.5025 39 C20 -1.7665 -3.0456 3.4855 C.3 1 <0> -0.0555 40 O7 -2.4650 -1.4425 0.5175 O.3 1 <0> -0.5285 41 N2 -0.1992 -5.1543 -2.1201 N.4 1 <0> -0.6359 42 N3 -3.2499 -3.1477 -5.3835 N.4 1 <0> -0.6398 43 N4 -4.9207 -1.8095 -1.9009 N.4 1 <0> -0.6389 44 N5 -1.2193 2.4106 -5.0952 N.4 1 <0> -0.5051 45 C21 -0.7732 3.6770 -5.6912 C.3 1 <0> -0.0591 46 H13 -3.1943 4.2906 -5.0567 H 1 <0> 0.0996 47 H14 -3.8393 2.6702 -5.4125 H 1 <0> 0.0888 48 H15 -4.1973 3.4477 -3.8518 H 1 <0> 0.1090 49 H16 -2.9104 2.2915 -1.4048 H 1 <0> 0.1176 50 H17 -4.3464 2.2212 -2.4561 H 1 <0> 0.1055 51 H18 -2.9948 -0.1505 -1.0859 H 1 <0> 0.1193 52 H19 -4.5612 0.5711 -0.6393 H 1 <0> 0.1165 53 H20 -2.4484 -3.9295 -2.9390 H 1 <0> 0.1148 54 H21 -1.9798 -5.1619 -4.1348 H 1 <0> 0.1364 55 H22 1.0910 -0.3285 -2.9554 H 1 <0> 0.4138 56 H23 0.8909 1.0669 0.3380 H 1 <0> 0.1361 57 H24 1.6052 -0.5103 0.7517 H 1 <0> 0.0856 58 H25 -2.2226 0.5511 2.3390 H 1 <0> 0.0622 59 H26 -1.2856 1.7845 1.4621 H 1 <0> 0.0879 60 H27 -1.9682 0.3946 0.5843 H 1 <0> 0.1071 61 H28 0.6895 1.3971 2.8227 H 1 <0> 0.4218 62 H29 -1.1217 -1.1720 3.9734 H 1 <0> 0.4544 63 H30 -2.4596 -3.1146 4.3238 H 1 <0> 0.1450 64 H31 -2.1969 -3.5430 2.6163 H 1 <0> 0.1126 65 H32 -0.8257 -3.5277 3.7512 H 1 <0> 0.1336 66 H33 -2.9819 -1.8279 -0.2032 H 1 <0> 0.3664 67 H34 -0.4114 -6.0707 -2.4851 H 1 <0> 0.4566 68 H35 0.7432 -5.1459 -1.7595 H 1 <0> 0.4539 69 H36 -3.3689 -2.3836 -6.0317 H 1 <0> 0.4529 70 H37 -3.4205 -4.0214 -5.8585 H 1 <0> 0.4634 71 H38 -5.4658 -1.6588 -1.0653 H 1 <0> 0.4597 72 H39 -5.4571 -2.3552 -2.5585 H 1 <0> 0.4417 73 H40 -0.4250 1.9221 -4.7098 H 1 <0> 0.4261 74 H41 -1.6312 4.2048 -6.1075 H 1 <0> 0.1344 75 H42 -0.3040 4.2939 -4.9247 H 1 <0> 0.1330 76 H43 -0.0533 3.4720 -6.4835 H 1 <0> 0.1378 77 H44 -1.6536 1.8396 -5.8046 H 1 <0> 0.4249 78 H45 -0.8452 -4.9299 -1.3782 H 1 <0> 0.4331 79 H46 -4.0736 -2.3044 -1.6651 H 1 <0> 0.4226 80 H47 -2.3910 -1.1861 2.9229 H 1 <0> 0.4330 81 H48 -3.9028 -3.0465 -4.6209 H 1 <0> 0.4183 @BOND 1 1 2 1 2 1 46 1 3 1 47 1 4 1 48 1 5 2 3 1 6 2 4 1 7 2 44 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 1 12 6 49 1 13 6 50 1 14 7 8 1 15 7 51 1 16 7 52 1 17 8 9 1 18 8 10 1 19 8 43 1 20 10 11 1 21 10 12 1 22 10 13 1 23 13 14 1 24 14 15 1 25 14 23 1 26 14 16 1 27 16 17 1 28 16 18 1 29 16 42 1 30 18 19 1 31 18 53 1 32 18 54 1 33 19 20 1 34 19 21 1 35 19 41 1 36 21 22 1 37 21 23 1 38 21 26 1 39 23 24 1 40 23 25 1 41 25 55 1 42 26 27 1 43 27 28 1 44 27 35 1 45 27 29 1 46 29 30 1 47 29 31 1 48 29 40 1 49 31 32 1 50 31 33 1 51 31 38 1 52 33 34 1 53 33 36 1 54 33 37 1 55 34 35 1 56 34 56 1 57 34 57 1 58 36 58 1 59 36 59 1 60 36 60 1 61 37 61 1 62 38 39 1 63 38 62 1 64 38 80 1 65 39 63 1 66 39 64 1 67 39 65 1 68 40 66 1 69 41 67 1 70 41 68 1 71 41 78 1 72 42 69 1 73 42 70 1 74 42 81 1 75 43 71 1 76 43 72 1 77 43 79 1 78 44 45 1 79 44 73 1 80 44 77 1 81 45 74 1 82 45 75 1 83 45 76 1 @MOLECULE ZINC08101117 81 83 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.9704 3.7991 -4.2293 C.3 1 <0> -0.1838 2 C2 -2.8421 2.2825 -4.3851 C.3 1 <0> 0.0362 3 H1 -3.4834 1.7868 -3.6563 H 1 <0> 0.1615 4 C3 -1.3883 1.8669 -4.1514 C.3 1 <0> 0.0567 5 H2 -1.0770 2.1785 -3.1543 H 1 <0> 0.1522 6 C4 -1.2664 0.3456 -4.2722 C.3 1 <0> -0.1616 7 C5 0.2011 -0.0567 -4.0967 C.3 1 <0> -0.1548 8 C6 1.0489 0.6790 -5.1390 C.3 1 <0> 0.0026 9 H3 0.7462 0.3692 -6.1392 H 1 <0> 0.1813 10 C7 0.8376 2.1874 -4.9847 C.3 1 <0> 0.2235 11 H4 1.4054 2.7143 -5.7515 H 1 <0> 0.1048 12 O1 -0.5517 2.4898 -5.1282 O.3 1 <0> -0.3662 13 O2 1.2844 2.6014 -3.6920 O.3 1 <0> -0.3701 14 C8 1.1943 4.0101 -3.4695 C.3 1 <0> 0.0773 15 H5 0.3826 4.4215 -4.0695 H 1 <0> 0.1342 16 C9 2.5126 4.6751 -3.8705 C.3 1 <0> 0.0094 17 H6 2.4440 5.7496 -3.7009 H 1 <0> 0.1856 18 C10 3.6520 4.0975 -3.0284 C.3 1 <0> -0.1683 19 C11 3.3766 4.3634 -1.5470 C.3 1 <0> 0.0338 20 H7 3.3079 5.4379 -1.3773 H 1 <0> 0.1803 21 C12 2.0583 3.6984 -1.1460 C.3 1 <0> 0.0317 22 H8 1.8621 3.8878 -0.0907 H 1 <0> 0.1233 23 C13 0.9190 4.2759 -1.9882 C.3 1 <0> 0.1186 24 H9 0.8503 5.3505 -1.8185 H 1 <0> 0.1169 25 O3 -0.3123 3.6549 -1.6137 O.3 1 <0> -0.5269 26 O4 2.1484 2.2897 -1.3685 O.3 1 <0> -0.3533 27 C14 1.7165 1.4975 -0.2603 C.3 1 <0> 0.2223 28 H10 2.0746 1.9441 0.6672 H 1 <0> 0.0860 29 C15 2.2798 0.0804 -0.3955 C.3 1 <0> 0.0675 30 H11 3.3687 0.1169 -0.3651 H 1 <0> 0.1098 31 C16 1.7638 -0.7784 0.7631 C.3 1 <0> 0.0437 32 H12 2.1294 -0.3747 1.7073 H 1 <0> 0.1669 33 C17 0.2321 -0.7586 0.7563 C.3 1 <0> 0.0839 34 C18 -0.2521 0.6909 0.8469 C.3 1 <0> 0.0434 35 O5 0.2887 1.4417 -0.2422 O.3 1 <0> -0.3554 36 C19 -0.2815 -1.3891 -0.5397 C.3 1 <0> -0.1974 37 O6 -0.2601 -1.4974 1.8760 O.3 1 <0> -0.5498 38 N1 2.2398 -2.1587 0.6017 N.4 1 <0> -0.5023 39 C20 3.7038 -2.1886 0.7188 C.3 1 <0> -0.0557 40 O7 1.8554 -0.4857 -1.6371 O.3 1 <0> -0.5296 41 N2 4.4706 3.8089 -0.7384 N.4 1 <0> -0.6358 42 N3 2.7770 4.4198 -5.2928 N.4 1 <0> -0.6394 43 N4 2.4675 0.3572 -4.9337 N.4 1 <0> -0.6384 44 N5 -3.2506 1.8933 -5.7415 N.4 1 <0> -0.5101 45 C21 -4.6821 2.1703 -5.9202 C.3 1 <0> -0.0591 46 H13 -2.7038 4.0836 -3.2114 H 1 <0> 0.1102 47 H14 -2.3007 4.2945 -4.9323 H 1 <0> 0.0819 48 H15 -3.9981 4.0997 -4.4332 H 1 <0> 0.0980 49 H16 -1.8696 -0.1306 -3.4993 H 1 <0> 0.1238 50 H17 -1.6159 0.0291 -5.2549 H 1 <0> 0.0851 51 H18 0.5366 0.2152 -3.0959 H 1 <0> 0.1246 52 H19 0.3034 -1.1328 -4.2372 H 1 <0> 0.1171 53 H20 3.7207 3.0230 -3.1981 H 1 <0> 0.1134 54 H21 4.5912 4.5713 -3.3141 H 1 <0> 0.1353 55 H22 -0.5937 3.8527 -0.7099 H 1 <0> 0.4113 56 H23 -1.3408 0.7142 0.7994 H 1 <0> 0.1368 57 H24 0.0802 1.1269 1.7891 H 1 <0> 0.0860 58 H25 0.1676 -2.3740 -0.6675 H 1 <0> 0.0614 59 H26 -1.3660 -1.4879 -0.4907 H 1 <0> 0.0876 60 H27 -0.0123 -0.7546 -1.3841 H 1 <0> 0.1065 61 H28 -1.2248 -1.5266 1.9346 H 1 <0> 0.4218 62 H29 1.8331 -2.7408 1.3185 H 1 <0> 0.4543 63 H30 4.0571 -3.2128 0.5990 H 1 <0> 0.1446 64 H31 4.1432 -1.5598 -0.0556 H 1 <0> 0.1126 65 H32 3.9975 -1.8155 1.6999 H 1 <0> 0.1338 66 H33 2.2299 -0.0515 -2.4157 H 1 <0> 0.3655 67 H34 5.3399 4.2474 -1.0029 H 1 <0> 0.4559 68 H35 4.2889 3.9842 0.2385 H 1 <0> 0.4538 69 H36 1.9722 4.6898 -5.8383 H 1 <0> 0.4531 70 H37 3.5787 4.9570 -5.5876 H 1 <0> 0.4626 71 H38 2.5904 -0.6442 -4.9461 H 1 <0> 0.4594 72 H39 3.0167 0.7727 -5.6711 H 1 <0> 0.4426 73 H40 -2.7189 2.4212 -6.4173 H 1 <0> 0.4304 74 H41 -5.2565 1.6001 -5.1901 H 1 <0> 0.1326 75 H42 -4.8669 3.2349 -5.7765 H 1 <0> 0.1328 76 H43 -4.9852 1.8816 -6.9266 H 1 <0> 0.1398 77 H44 -3.0796 0.9078 -5.8745 H 1 <0> 0.4249 78 H45 4.5341 2.8142 -0.8955 H 1 <0> 0.4324 79 H46 2.7696 0.7221 -4.0428 H 1 <0> 0.4246 80 H47 1.9680 -2.5042 -0.3065 H 1 <0> 0.4323 81 H48 2.9618 3.4374 -5.4296 H 1 <0> 0.4164 @BOND 1 1 2 1 2 1 46 1 3 1 47 1 4 1 48 1 5 2 3 1 6 2 4 1 7 2 44 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 1 12 6 49 1 13 6 50 1 14 7 8 1 15 7 51 1 16 7 52 1 17 8 9 1 18 8 10 1 19 8 43 1 20 10 11 1 21 10 12 1 22 10 13 1 23 13 14 1 24 14 15 1 25 14 23 1 26 14 16 1 27 16 17 1 28 16 18 1 29 16 42 1 30 18 19 1 31 18 53 1 32 18 54 1 33 19 20 1 34 19 21 1 35 19 41 1 36 21 22 1 37 21 23 1 38 21 26 1 39 23 24 1 40 23 25 1 41 25 55 1 42 26 27 1 43 27 28 1 44 27 35 1 45 27 29 1 46 29 30 1 47 29 31 1 48 29 40 1 49 31 32 1 50 31 33 1 51 31 38 1 52 33 34 1 53 33 36 1 54 33 37 1 55 34 35 1 56 34 56 1 57 34 57 1 58 36 58 1 59 36 59 1 60 36 60 1 61 37 61 1 62 38 39 1 63 38 62 1 64 38 80 1 65 39 63 1 66 39 64 1 67 39 65 1 68 40 66 1 69 41 67 1 70 41 68 1 71 41 78 1 72 42 69 1 73 42 70 1 74 42 81 1 75 43 71 1 76 43 72 1 77 43 79 1 78 44 45 1 79 44 73 1 80 44 77 1 81 45 74 1 82 45 75 1 83 45 76 1 @MOLECULE ZINC01851149 58 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.0896 2 C2 1.1690 2.0873 0.0021 C.ar 1 <0> -0.1006 3 C3 2.3816 1.4109 -0.0131 C.ar 1 <0> 0.1668 4 C4 2.3986 0.0211 -0.0208 C.ar 1 <0> -0.0379 5 C5 1.2084 -0.6828 -0.0132 C.ar 1 <0> -0.0271 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0892 7 Cl1 1.2271 -2.4187 -0.0233 Cl 1 <0> -0.0322 8 Cl2 3.9117 -0.8297 -0.0404 Cl 1 <0> -0.0503 9 N1 3.5822 2.1260 -0.0212 N.pl3 1 <0> -0.6733 10 C7 4.2166 2.5248 -1.2872 C.3 1 <0> 0.1212 11 C8 5.6874 2.0967 -1.2494 C.3 1 <0> -0.0255 12 N2 6.3270 2.6517 -0.0498 N.4 1 <0> -0.3792 13 C9 5.7166 2.0749 1.1547 C.3 1 <0> -0.0318 14 C10 4.2444 2.5067 1.2361 C.3 1 <0> 0.1223 15 C11 7.7610 2.3338 -0.0701 C.3 1 <0> -0.0093 16 C12 8.4515 3.0158 1.1127 C.3 1 <0> -0.1453 17 C13 9.9450 2.6847 1.0915 C.3 1 <0> -0.1184 18 C14 10.6355 3.3667 2.2743 C.3 1 <0> 0.0595 19 O1 12.0305 3.0574 2.2545 O.3 1 <0> -0.3124 20 C15 12.7944 3.5890 3.2448 C.ar 1 <0> 0.1559 21 C16 12.2111 4.3876 4.2189 C.ar 1 <0> -0.2294 22 C17 12.9865 4.9295 5.2261 C.ar 1 <0> -0.0411 23 C18 14.3441 4.6777 5.2669 C.ar 1 <0> -0.1551 24 C19 14.9331 3.8788 4.2952 C.ar 1 <0> 0.2059 25 C20 14.1552 3.3295 3.2858 C.ar 1 <0> -0.1852 26 N3 16.3074 3.6248 4.3397 N.am 1 <0> -0.6651 27 C21 17.0003 3.8176 5.4770 C.2 1 <0> 0.5216 28 O2 18.1945 3.6066 5.4945 O.2 1 <0> -0.5157 29 C22 16.3105 4.2925 6.7275 C.3 1 <0> -0.1402 30 C23 15.1900 5.2680 6.3653 C.3 1 <0> -0.0752 31 H1 -0.9596 1.9044 0.0260 H 1 <0> 0.1477 32 H2 1.1527 3.1672 0.0077 H 1 <0> 0.1420 33 H3 -0.9265 -0.5556 0.0083 H 1 <0> 0.1502 34 H4 3.7134 2.0333 -2.1198 H 1 <0> 0.1171 35 H5 4.1529 3.6066 -1.4040 H 1 <0> 0.0851 36 H6 5.7487 1.0088 -1.2236 H 1 <0> 0.1293 37 H7 6.1971 2.4687 -2.1381 H 1 <0> 0.1401 38 H8 5.7771 0.9876 1.1077 H 1 <0> 0.1300 39 H9 6.2479 2.4307 2.0374 H 1 <0> 0.1398 40 H10 4.1834 3.5868 1.3697 H 1 <0> 0.0853 41 H11 3.7595 2.0032 2.0724 H 1 <0> 0.1165 42 H12 7.8950 1.2546 0.0040 H 1 <0> 0.1305 43 H13 8.1993 2.6912 -1.0020 H 1 <0> 0.1352 44 H14 8.3175 4.0950 1.0386 H 1 <0> 0.0923 45 H15 8.0132 2.6584 2.0445 H 1 <0> 0.0907 46 H16 10.0790 1.6055 1.1656 H 1 <0> 0.0866 47 H17 10.3833 3.0420 0.1597 H 1 <0> 0.0875 48 H18 10.5015 4.4459 2.2002 H 1 <0> 0.0675 49 H19 10.1972 3.0093 3.2062 H 1 <0> 0.0669 50 H20 11.1499 4.5859 4.1893 H 1 <0> 0.1286 51 H21 12.5305 5.5511 5.9824 H 1 <0> 0.1354 52 H22 14.6099 2.7045 2.5314 H 1 <0> 0.1380 53 H23 16.7645 3.3072 3.5453 H 1 <0> 0.4136 54 H24 15.8894 3.4371 7.2558 H 1 <0> 0.1060 55 H25 17.0331 4.7940 7.3713 H 1 <0> 0.1134 56 H26 15.6229 6.2086 6.0246 H 1 <0> 0.0845 57 H27 14.5699 5.4506 7.2429 H 1 <0> 0.0936 58 H28 6.2073 3.6535 -0.0392 H 1 <0> 0.4226 @BOND 1 1 6 ar 2 1 2 ar 3 1 31 1 4 2 3 ar 5 2 32 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 33 1 13 9 14 1 14 9 10 1 15 10 11 1 16 10 34 1 17 10 35 1 18 11 12 1 19 11 36 1 20 11 37 1 21 12 13 1 22 12 15 1 23 12 58 1 24 13 14 1 25 13 38 1 26 13 39 1 27 14 40 1 28 14 41 1 29 15 16 1 30 15 42 1 31 15 43 1 32 16 17 1 33 16 44 1 34 16 45 1 35 17 18 1 36 17 46 1 37 17 47 1 38 18 19 1 39 18 48 1 40 18 49 1 41 19 20 1 42 20 25 ar 43 20 21 ar 44 21 22 ar 45 21 50 1 46 22 23 ar 47 22 51 1 48 23 30 1 49 23 24 ar 50 24 25 ar 51 24 26 1 52 25 52 1 53 26 27 am 54 26 53 1 55 27 28 2 56 27 29 1 57 29 30 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 @MOLECULE ZINC08214483 87 89 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5001 1.6887 0.3312 C.3 1 <0> -0.1568 2 C2 1.9927 1.9719 0.1498 C.3 1 <0> 0.0286 3 H1 2.5324 1.6640 1.0453 H 1 <0> 0.1749 4 C3 2.5173 1.1897 -1.0560 C.3 1 <0> 0.0706 5 H2 1.9775 1.4976 -1.9516 H 1 <0> 0.1014 6 C4 2.3069 -0.3077 -0.8233 C.3 1 <0> 0.1022 7 H3 2.8466 -0.6156 0.0722 H 1 <0> 0.0968 8 C5 0.8143 -0.5909 -0.6419 C.3 1 <0> 0.0486 9 H4 0.2746 -0.2830 -1.5374 H 1 <0> 0.0978 10 C6 0.2897 0.1912 0.5639 C.3 1 <0> 0.1240 11 H5 0.8294 -0.1166 1.4595 H 1 <0> 0.1297 12 N1 -1.1395 -0.0799 0.7377 N.am 1 <0> -0.7322 13 C7 -1.6575 -0.1968 1.9764 C.2 1 <0> 0.4803 14 O1 -0.9405 -0.0775 2.9473 O.2 1 <0> -0.4816 15 C8 -3.1276 -0.4757 2.1551 C.3 1 <0> 0.0994 16 H6 -3.3971 -1.3742 1.5999 H 1 <0> 0.1339 17 C9 -3.9392 0.7105 1.6307 C.3 1 <0> -0.1856 18 C10 -5.4310 0.3770 1.6968 C.3 1 <0> -0.0077 19 N2 -6.2102 1.5159 1.1933 N.4 1 <0> -0.6388 20 O2 -3.4104 -0.6702 3.5423 O.3 1 <0> -0.5209 21 O3 0.6178 -1.9896 -0.4245 O.3 1 <0> -0.3652 22 C11 -0.6245 -2.4868 -0.9260 C.3 1 <0> 0.2151 23 H7 -1.4361 -1.8403 -0.5921 H 1 <0> 0.1174 24 C12 -0.8547 -3.9069 -0.4025 C.3 1 <0> 0.0703 25 H8 -1.8207 -4.2717 -0.7515 H 1 <0> 0.1146 26 C13 0.2571 -4.8218 -0.9251 C.3 1 <0> 0.0453 27 H9 1.2184 -4.4864 -0.5358 H 1 <0> 0.1640 28 C14 0.2751 -4.7622 -2.4556 C.3 1 <0> 0.0585 29 H10 -0.6681 -5.1443 -2.8461 H 1 <0> 0.1015 30 C15 0.4616 -3.3091 -2.8998 C.3 1 <0> 0.0693 31 H11 1.4234 -2.9406 -2.5431 H 1 <0> 0.0942 32 O4 -0.5881 -2.5069 -2.3544 O.3 1 <0> -0.3561 33 C16 0.4208 -3.2332 -4.4274 C.3 1 <0> 0.0778 34 O5 0.6946 -1.8944 -4.8453 O.3 1 <0> -0.5655 35 O6 1.3542 -5.5568 -2.9518 O.3 1 <0> -0.5514 36 N3 0.0043 -6.2014 -0.4882 N.4 1 <0> -0.6288 37 O7 -0.8354 -3.8981 1.0264 O.3 1 <0> -0.5381 38 O8 2.7968 -1.0383 -1.9495 O.3 1 <0> -0.5415 39 O9 3.9113 1.4542 -1.2255 O.3 1 <0> -0.3696 40 C17 4.3566 1.3789 -2.5813 C.3 1 <0> 0.2182 41 H12 4.0128 0.4448 -3.0254 H 1 <0> 0.1555 42 C18 5.8861 1.4301 -2.6199 C.3 1 <0> 0.0570 43 H13 6.2280 1.3320 -3.6502 H 1 <0> 0.1068 44 C19 6.3589 2.7707 -2.0491 C.3 1 <0> 0.0845 45 H14 6.0599 2.8477 -1.0038 H 1 <0> 0.0776 46 C20 5.7188 3.9085 -2.8504 C.3 1 <0> 0.0888 47 H15 6.0572 3.8604 -3.8854 H 1 <0> 0.0999 48 C21 4.1957 3.7615 -2.8028 C.3 1 <0> 0.0770 49 H16 3.8539 3.8501 -1.7716 H 1 <0> 0.0561 50 O10 3.8254 2.4813 -3.3193 O.3 1 <0> -0.3802 51 C22 3.5504 4.8599 -3.6503 C.3 1 <0> -0.0059 52 N4 2.0898 4.7928 -3.5092 N.4 1 <0> -0.6390 53 O11 6.0966 5.1640 -2.2822 O.3 1 <0> -0.5605 54 O12 7.7820 2.8566 -2.1469 O.3 1 <0> -0.5483 55 O13 6.4197 0.3611 -1.8359 O.3 1 <0> -0.5364 56 N5 2.1947 3.4097 -0.0737 N.4 1 <0> -0.6360 57 H17 0.1263 2.2460 1.1902 H 1 <0> 0.1179 58 H18 -0.0396 1.9966 -0.5643 H 1 <0> 0.0976 59 H19 -1.7129 -0.1753 -0.0388 H 1 <0> 0.4011 60 H20 -3.7359 1.5890 2.2431 H 1 <0> 0.1033 61 H21 -3.6581 0.9148 0.5976 H 1 <0> 0.0973 62 H22 -5.6343 -0.5015 1.0845 H 1 <0> 0.1399 63 H23 -5.7121 0.1727 2.7299 H 1 <0> 0.1497 64 H24 -7.1940 1.2959 1.2369 H 1 <0> 0.4501 65 H25 -6.0219 2.3291 1.7602 H 1 <0> 0.4386 66 H26 -3.1947 0.0911 4.0982 H 1 <0> 0.3996 67 H27 1.1712 -3.9047 -4.8447 H 1 <0> 0.0751 68 H28 -0.5675 -3.5289 -4.7795 H 1 <0> 0.0676 69 H29 0.6851 -1.7721 -5.8045 H 1 <0> 0.3988 70 H30 1.4257 -5.5649 -3.9161 H 1 <0> 0.4164 71 H31 -0.8844 -6.5117 -0.8515 H 1 <0> 0.4353 72 H32 0.7372 -6.8030 -0.8330 H 1 <0> 0.4518 73 H33 -1.5121 -3.3342 1.4254 H 1 <0> 0.4043 74 H34 2.7623 -1.9985 -1.8407 H 1 <0> 0.3978 75 H35 3.9037 5.8341 -3.3126 H 1 <0> 0.1748 76 H36 3.8212 4.7178 -4.6966 H 1 <0> 0.1667 77 H37 1.7627 3.8909 -3.8218 H 1 <0> 0.4401 78 H38 1.8391 4.9243 -2.5407 H 1 <0> 0.4084 79 H39 7.0506 5.3217 -2.2758 H 1 <0> 0.4230 80 H40 8.2519 2.1611 -1.6667 H 1 <0> 0.4098 81 H41 6.1563 -0.5185 -2.1392 H 1 <0> 0.3960 82 H42 1.8487 3.9255 0.7215 H 1 <0> 0.4546 83 H43 3.1790 3.5964 -0.1934 H 1 <0> 0.4456 84 H44 -5.9499 1.7050 0.2370 H 1 <0> 0.4329 85 H45 1.6642 5.5171 -4.0681 H 1 <0> 0.4582 86 H46 1.6950 3.6947 -0.9027 H 1 <0> 0.4069 87 H47 -0.0136 -6.2369 0.5200 H 1 <0> 0.4488 @BOND 1 1 10 1 2 1 2 1 3 1 57 1 4 1 58 1 5 2 3 1 6 2 4 1 7 2 56 1 8 4 5 1 9 4 6 1 10 4 39 1 11 6 7 1 12 6 8 1 13 6 38 1 14 8 9 1 15 8 10 1 16 8 21 1 17 10 11 1 18 10 12 1 19 12 13 am 20 12 59 1 21 13 14 2 22 13 15 1 23 15 16 1 24 15 17 1 25 15 20 1 26 17 18 1 27 17 60 1 28 17 61 1 29 18 19 1 30 18 62 1 31 18 63 1 32 19 64 1 33 19 65 1 34 19 84 1 35 20 66 1 36 21 22 1 37 22 23 1 38 22 32 1 39 22 24 1 40 24 25 1 41 24 26 1 42 24 37 1 43 26 27 1 44 26 28 1 45 26 36 1 46 28 29 1 47 28 30 1 48 28 35 1 49 30 31 1 50 30 32 1 51 30 33 1 52 33 34 1 53 33 67 1 54 33 68 1 55 34 69 1 56 35 70 1 57 36 71 1 58 36 72 1 59 36 87 1 60 37 73 1 61 38 74 1 62 39 40 1 63 40 41 1 64 40 50 1 65 40 42 1 66 42 43 1 67 42 44 1 68 42 55 1 69 44 45 1 70 44 46 1 71 44 54 1 72 46 47 1 73 46 48 1 74 46 53 1 75 48 49 1 76 48 50 1 77 48 51 1 78 51 52 1 79 51 75 1 80 51 76 1 81 52 77 1 82 52 78 1 83 52 85 1 84 53 79 1 85 54 80 1 86 55 81 1 87 56 82 1 88 56 83 1 89 56 86 1 @MOLECULE ZINC03869855 35 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3729 0.0096 C.ar 1 <0> -0.1778 2 C2 1.1712 2.0895 0.0021 C.ar 1 <0> -0.1003 3 C3 2.3858 1.4368 -0.0134 C.ar 1 <0> -0.1625 4 C4 2.4270 0.0485 -0.0212 C.ar 1 <0> 0.1515 5 C5 1.2254 -0.6776 -0.0132 C.ar 1 <0> -0.1542 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0487 7 C7 1.2825 -2.1476 -0.0216 C.2 1 <0> 0.3118 8 C8 2.5139 -2.7424 -0.0371 C.2 1 <0> -0.4361 9 C9 3.6703 -1.9476 -0.0443 C.2 1 <0> 0.4867 10 O1 4.7616 -2.4898 -0.0581 O.2 1 <0> -0.4932 11 O2 3.6080 -0.6065 -0.0368 O.3 1 <0> -0.3131 12 C10 2.6284 -4.2450 -0.0458 C.3 1 <0> 0.1069 13 C11 2.7757 -4.7293 -1.4653 C.2 1 <0> -0.4360 14 C12 4.0187 -4.9640 -1.9853 C.2 1 <0> 0.3118 15 C13 4.1079 -5.4358 -3.3759 C.ar 1 <0> -0.1543 16 C14 5.3446 -5.6956 -3.9704 C.ar 1 <0> -0.0487 17 C15 5.3936 -6.1367 -5.2741 C.ar 1 <0> -0.1779 18 C16 4.2230 -6.3223 -5.9951 C.ar 1 <0> -0.1003 19 C17 2.9955 -6.0693 -5.4199 C.ar 1 <0> -0.1626 20 C18 2.9237 -5.6242 -4.1061 C.ar 1 <0> 0.1516 21 O3 1.7298 -5.3726 -3.5272 O.3 1 <0> -0.3131 22 C19 1.6380 -4.9470 -2.2571 C.2 1 <0> 0.4866 23 O4 0.5359 -4.7390 -1.7804 O.2 1 <0> -0.4928 24 O5 5.1325 -4.7677 -1.2435 O.3 1 <0> -0.6378 25 O6 0.1511 -2.8887 -0.0139 O.3 1 <0> -0.6374 26 H1 -0.9605 1.8975 0.0259 H 1 <0> 0.1129 27 H2 1.1444 3.1692 0.0081 H 1 <0> 0.1161 28 H3 3.3044 2.0047 -0.0198 H 1 <0> 0.1225 29 H4 -0.9239 -0.5599 0.0075 H 1 <0> 0.1295 30 H5 3.5013 -4.5462 0.5333 H 1 <0> 0.0390 31 H6 1.7317 -4.6803 0.3954 H 1 <0> 0.0388 32 H7 6.2572 -5.5512 -3.4112 H 1 <0> 0.1296 33 H8 6.3479 -6.3389 -5.7375 H 1 <0> 0.1129 34 H9 4.2736 -6.6679 -7.0171 H 1 <0> 0.1161 35 H10 2.0906 -6.2169 -5.9907 H 1 <0> 0.1225 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 28 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 29 1 13 7 8 2 14 7 25 1 15 8 9 1 16 8 12 1 17 9 10 2 18 9 11 1 19 12 13 1 20 12 30 1 21 12 31 1 22 13 22 1 23 13 14 2 24 14 15 1 25 14 24 1 26 15 20 ar 27 15 16 ar 28 16 17 ar 29 16 32 1 30 17 18 ar 31 17 33 1 32 18 19 ar 33 18 34 1 34 19 20 ar 35 19 35 1 36 20 21 1 37 21 22 1 38 22 23 2 @MOLECULE ZINC02036738 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1428 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0451 3 C3 0.4964 -0.5585 -1.3367 C.3 1 <0> -0.0919 4 C4 1.9901 -0.2959 -1.5065 C.3 1 <0> -0.1139 5 C5 2.7516 -1.0440 -0.4061 C.3 1 <0> -0.0381 6 H1 2.5206 -2.1078 -0.4615 H 1 <0> 0.0811 7 C6 4.2314 -0.8379 -0.6119 C.ar 1 <0> -0.0771 8 C7 4.8597 -1.5996 -1.5890 C.ar 1 <0> -0.1002 9 C8 6.2091 -1.4553 -1.8311 C.ar 1 <0> -0.1474 10 C9 6.9459 -0.5404 -1.0925 C.ar 1 <0> 0.1021 11 C10 6.3197 0.2161 -0.1172 C.ar 1 <0> -0.1480 12 C11 4.9609 0.0665 0.1270 C.ar 1 <0> -0.0573 13 C12 4.3496 0.9100 1.2152 C.3 1 <0> -0.0822 14 C13 2.8281 0.9440 1.0815 C.3 1 <0> -0.1193 15 C14 2.3186 -0.4986 0.9484 C.3 1 <0> -0.0687 16 H2 2.7969 -1.0979 1.7232 H 1 <0> 0.0691 17 C15 0.8400 -0.5728 1.1607 C.3 1 <0> -0.0737 18 H3 0.5862 -0.0415 2.0781 H 1 <0> 0.0728 19 C16 0.3410 -2.0246 1.2866 C.3 1 <0> -0.1181 20 C17 -1.1826 -1.9049 1.0541 C.3 1 <0> -0.1581 21 C18 -1.4050 -0.6057 0.2577 C.3 1 <0> 0.1031 22 H4 -2.0098 0.0906 0.8387 H 1 <0> 0.0559 23 O1 -2.0477 -0.8960 -0.9852 O.3 1 <0> -0.5606 24 O2 8.2760 -0.3876 -1.3260 O.3 1 <0> -0.5004 25 H5 0.9784 1.9039 -0.2154 H 1 <0> 0.0672 26 H6 -0.7219 1.8837 -0.7415 H 1 <0> 0.0576 27 H7 -0.3272 1.8795 0.9942 H 1 <0> 0.0547 28 H8 0.3141 -1.6326 -1.3704 H 1 <0> 0.0651 29 H9 -0.0480 -0.0764 -2.1487 H 1 <0> 0.0673 30 H10 2.3151 -0.6535 -2.4836 H 1 <0> 0.0628 31 H11 2.1848 0.7733 -1.4233 H 1 <0> 0.0669 32 H12 4.2859 -2.3109 -2.1644 H 1 <0> 0.1248 33 H13 6.6907 -2.0518 -2.5918 H 1 <0> 0.1273 34 H14 6.8923 0.9284 0.4582 H 1 <0> 0.1259 35 H15 4.6155 0.4915 2.1859 H 1 <0> 0.0772 36 H16 4.7391 1.9255 1.1439 H 1 <0> 0.0757 37 H17 2.3919 1.4057 1.9673 H 1 <0> 0.0691 38 H18 2.5501 1.5141 0.1950 H 1 <0> 0.0757 39 H19 0.7974 -2.6547 0.5231 H 1 <0> 0.0702 40 H20 0.5476 -2.4163 2.2826 H 1 <0> 0.0667 41 H21 -1.5412 -2.7601 0.4813 H 1 <0> 0.0725 42 H22 -1.7031 -1.8505 2.0102 H 1 <0> 0.0668 43 H23 -2.9324 -1.2750 -0.8914 H 1 <0> 0.3750 44 H24 8.4840 0.2821 -1.9918 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 ZINC00074709 17 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0165 1.3624 0.0095 C.ar 1 <0> -0.1419 2 C2 1.1694 2.0828 0.0021 C.ar 1 <0> -0.0622 3 C3 2.3864 1.4343 -0.0130 C.ar 1 <0> -0.1344 4 C4 2.4291 0.0458 -0.0209 C.ar 1 <0> 0.1445 5 C5 1.2257 -0.6807 -0.0133 C.ar 1 <0> -0.1626 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0545 7 C7 1.2797 -2.1458 -0.0218 C.2 1 <0> 0.0000 8 C8 2.4988 -2.7419 -0.0367 C.2 1 <0> -0.2457 9 C9 3.6673 -1.9496 -0.0436 C.2 1 <0> 0.5065 10 O1 4.7551 -2.4967 -0.0571 O.2 1 <0> -0.4613 11 O2 3.6097 -0.6089 -0.0361 O.3 1 <0> -0.2712 12 H1 -0.9612 1.8855 0.0259 H 1 <0> 0.1364 13 H2 1.1390 3.1624 0.0078 H 1 <0> 0.1414 14 H3 3.3037 2.0043 -0.0191 H 1 <0> 0.1449 15 H4 -0.9244 -0.5590 0.0083 H 1 <0> 0.1397 16 H5 0.3743 -2.7344 -0.0160 H 1 <0> 0.1550 17 H6 2.5748 -3.8192 -0.0430 H 1 <0> 0.1655 @BOND 1 1 6 ar 2 1 2 ar 3 1 12 1 4 2 3 ar 5 2 13 1 6 3 4 ar 7 3 14 1 8 4 11 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 15 1 13 7 8 2 14 7 16 1 15 8 9 1 16 8 17 1 17 9 10 2 18 9 11 1 @MOLECULE ZINC04311748 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3789 0.0123 C.ar 1 <0> -0.0944 2 C2 0.0291 0.0538 -0.3826 C.ar 1 <0> -0.1207 3 C3 1.2319 -0.6222 -0.4012 C.ar 1 <0> -0.0932 4 C4 2.4028 0.0333 -0.0212 C.ar 1 <0> -0.0761 5 C5 2.3501 1.3693 0.3755 C.ar 1 <0> -0.0654 6 C6 1.1413 2.0345 0.3903 C.ar 1 <0> -0.1240 7 C7 3.6974 -0.6869 -0.0384 C.2 1 <0> 0.2687 8 N1 4.7685 0.0173 -0.1399 N.2 1 <0> -0.4811 9 C8 6.0956 -0.5960 -0.1727 C.3 1 <0> 0.0203 10 C9 6.2068 -1.4515 -1.4051 C.2 1 <0> 0.5134 11 O1 7.0263 -1.1641 -2.2518 O.2 1 <0> -0.4981 12 N2 5.4292 -2.5160 -1.5903 N.am 1 <0> -0.6638 13 C10 4.4938 -2.9880 -0.6827 C.ar 1 <0> 0.2270 14 C11 3.6617 -2.1539 0.0677 C.ar 1 <0> -0.1321 15 C12 2.7421 -2.7190 0.9641 C.ar 1 <0> 0.0069 16 C13 2.6600 -4.0843 1.1131 C.ar 1 <0> -0.0647 17 C14 3.4888 -4.9132 0.3757 C.ar 1 <0> -0.0142 18 C15 4.3969 -4.3715 -0.5227 C.ar 1 <0> -0.1420 19 N3 1.6856 -4.6675 2.0625 N.pl3 1 <0> 0.0337 20 O2 0.9621 -3.9442 2.7067 O.2 1 <0> -0.1492 21 O3 1.6131 -5.8672 2.1936 O.3 1 <0> -0.1499 22 H1 -0.9600 1.9049 0.0213 H 1 <0> 0.1287 23 H2 -0.8783 -0.4528 -0.6767 H 1 <0> 0.1299 24 H3 1.2665 -1.6568 -0.7090 H 1 <0> 0.1219 25 H4 3.2535 1.8821 0.6712 H 1 <0> 0.1361 26 H5 1.0991 3.0690 0.6973 H 1 <0> 0.1306 27 H6 6.8574 0.1832 -0.1992 H 1 <0> 0.1393 28 H7 6.2341 -1.2142 0.7144 H 1 <0> 0.0976 29 H8 5.5244 -2.9990 -2.4261 H 1 <0> 0.4193 30 H9 2.0938 -2.0772 1.5421 H 1 <0> 0.1678 31 H10 3.4243 -5.9846 0.4951 H 1 <0> 0.1668 32 H11 5.0409 -5.0223 -1.0954 H 1 <0> 0.1610 @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 14 1 14 7 8 2 15 8 9 1 16 9 10 1 17 9 27 1 18 9 28 1 19 10 11 2 20 10 12 am 21 12 13 1 22 12 29 1 23 13 18 ar 24 13 14 ar 25 14 15 ar 26 15 16 ar 27 15 30 1 28 16 17 ar 29 16 19 1 30 17 18 ar 31 17 31 1 32 18 32 1 33 19 20 2 34 19 21 1 @MOLECULE ZINC01081579 53 57 0 0 0 SMALL USER_CHARGES ethyl ethylBLAHcarboxylate @ATOM 1 C1 -4.9446 5.3771 -1.0359 C.3 1 <0> -0.1633 2 C2 -3.6206 5.6415 -0.3161 C.3 1 <0> -0.1234 3 C3 -2.6208 4.5374 -0.6655 C.3 1 <0> -0.0210 4 C4 -2.4262 4.4956 -2.1831 C.3 1 <0> -0.1266 5 C5 -1.6824 5.7528 -2.6389 C.3 1 <0> -0.1416 6 C6 -0.3216 5.7986 -1.9528 C.3 1 <0> -0.0121 7 C7 -1.3082 4.8054 0.0521 C.3 1 <0> 0.1132 8 H1 -1.5189 5.0257 1.0986 H 1 <0> 0.1475 9 C8 -0.4882 3.5392 -0.0010 C.2 1 <0> 0.0058 10 C9 0.8497 3.4958 -0.0727 C.2 1 <0> -0.1149 11 C10 1.2022 2.0934 -0.1132 C.ar 1 <0> -0.0974 12 C11 2.4307 1.4291 -0.1743 C.ar 1 <0> -0.0573 13 C12 2.4005 0.0572 -0.2002 C.ar 1 <0> -0.1315 14 C13 1.2110 -0.6518 -0.1683 C.ar 1 <0> -0.0722 15 C14 -0.0203 -0.0246 -0.1071 C.ar 1 <0> -0.1257 16 C15 -0.0260 1.3689 -0.0779 C.ar 1 <0> 0.1197 17 N1 -1.0346 2.2761 -0.0122 N.pl3 1 <0> -0.3973 18 C16 -2.4348 2.1364 0.0407 C.2 1 <0> 0.1082 19 C17 -3.1906 3.2020 -0.2520 C.2 1 <0> -0.1287 20 C18 -3.0523 0.8500 0.4100 C.2 1 <0> 0.5087 21 O1 -3.0827 0.5027 1.5740 O.2 1 <0> -0.4630 22 O2 -3.5831 0.0590 -0.5433 O.3 1 <0> -0.3420 23 C19 -4.1744 -1.1933 -0.1069 C.3 1 <0> 0.0598 24 C20 -4.7204 -1.9494 -1.3198 C.3 1 <0> -0.1552 25 C21 1.6916 4.7410 -0.0924 C.3 1 <0> -0.0633 26 C22 0.8163 5.9673 0.1631 C.3 1 <0> -0.0033 27 H2 -4.7768 5.3663 -2.1129 H 1 <0> 0.0676 28 H3 -5.3433 4.4128 -0.7207 H 1 <0> 0.0645 29 H4 -5.6569 6.1637 -0.7870 H 1 <0> 0.0723 30 H5 -3.7884 5.6522 0.7609 H 1 <0> 0.0836 31 H6 -3.2220 6.6058 -0.6313 H 1 <0> 0.0738 32 H7 -1.8452 3.6130 -2.4506 H 1 <0> 0.0821 33 H8 -3.3991 4.4517 -2.6728 H 1 <0> 0.1080 34 H9 -1.5605 5.7363 -3.7219 H 1 <0> 0.1202 35 H10 -2.2436 6.6397 -2.3444 H 1 <0> 0.0902 36 H11 0.2467 6.6609 -2.3016 H 1 <0> 0.1364 37 H12 0.2136 4.8832 -2.2053 H 1 <0> 0.1324 38 H13 3.3638 1.9723 -0.2003 H 1 <0> 0.1408 39 H14 3.3327 -0.4861 -0.2473 H 1 <0> 0.1335 40 H15 1.2461 -1.7310 -0.1924 H 1 <0> 0.1350 41 H16 -0.9394 -0.5913 -0.0832 H 1 <0> 0.1261 42 H17 -4.2640 3.1008 -0.1894 H 1 <0> 0.1623 43 H18 -3.4163 -1.7999 0.3883 H 1 <0> 0.0777 44 H19 -4.9874 -0.9880 0.5895 H 1 <0> 0.0800 45 H20 -5.1643 -2.8895 -0.9922 H 1 <0> 0.0902 46 H21 -5.4786 -1.3427 -1.8150 H 1 <0> 0.0708 47 H22 -3.9074 -2.1547 -2.0161 H 1 <0> 0.0701 48 H23 2.4552 4.6738 0.6826 H 1 <0> 0.1248 49 H24 2.1719 4.8377 -1.0661 H 1 <0> 0.1045 50 H25 0.6608 6.0707 1.2369 H 1 <0> 0.1308 51 H26 1.3368 6.8529 -0.2016 H 1 <0> 0.1409 52 N2 -0.5006 5.9270 -0.4878 N.4 1 <0> -0.3774 53 H27 -0.9935 6.8064 -0.2928 H 1 <0> 0.4358 @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 7 1 9 3 19 1 10 3 4 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 36 1 18 6 37 1 19 6 52 1 20 7 8 1 21 7 9 1 22 7 52 1 23 9 17 1 24 9 10 2 25 10 11 1 26 10 25 1 27 11 16 ar 28 11 12 ar 29 12 13 ar 30 12 38 1 31 13 14 ar 32 13 39 1 33 14 15 ar 34 14 40 1 35 15 16 ar 36 15 41 1 37 16 17 1 38 17 18 1 39 18 19 2 40 18 20 1 41 19 42 1 42 20 21 2 43 20 22 1 44 22 23 1 45 23 24 1 46 23 43 1 47 23 44 1 48 24 45 1 49 24 46 1 50 24 47 1 51 25 26 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 26 52 1 57 52 53 1 @MOLECULE ZINC13466974 46 49 0 0 0 SMALL USER_CHARGES (8R,9R,10S,13R,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one @ATOM 1 C1 -1.0573 -2.7507 4.5056 C.3 1 <0> -0.1465 2 C2 -0.2401 -3.1085 3.2625 C.3 1 <0> -0.0481 3 C3 -0.9951 -2.6609 2.0323 C.3 1 <0> -0.0958 4 C4 -0.1572 -2.8444 0.7673 C.3 1 <0> -0.1252 5 C5 1.1298 -2.0259 0.9157 C.3 1 <0> -0.0669 6 H1 1.7144 -2.0937 -0.0019 H 1 <0> 0.0702 7 C6 1.9310 -2.5856 2.0885 C.3 1 <0> -0.0731 8 H2 2.1473 -3.6385 1.9072 H 1 <0> 0.0837 9 C7 1.1551 -2.4681 3.3810 C.3 1 <0> -0.0765 10 H3 1.1082 -1.4323 3.7174 H 1 <0> 0.0818 11 C8 1.8393 -3.3810 4.4306 C.3 1 <0> -0.1239 12 C9 1.3725 -4.7961 4.0247 C.3 1 <0> -0.1575 13 C10 0.0401 -4.6169 3.2689 C.3 1 <0> 0.1084 14 H4 -0.7599 -5.1455 3.7873 H 1 <0> 0.0558 15 O1 0.1644 -5.1005 1.9300 O.3 1 <0> -0.5475 16 C11 3.2539 -1.8245 2.2105 C.3 1 <0> -0.1169 17 C12 2.9591 -0.3645 2.5647 C.3 1 <0> -0.0996 18 C13 2.0183 0.1978 1.5176 C.2 1 <0> -0.0223 19 C14 2.3385 1.3659 0.9625 C.2 1 <0> -0.2485 20 C15 1.4217 1.9972 -0.0008 C.2 1 <0> 0.3866 21 O2 1.8104 2.8405 -0.7817 O.2 1 <0> -0.4600 22 C16 -0.0186 1.5240 0.0104 C.3 1 <0> -0.1578 23 C17 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1083 24 C18 0.7684 -0.5611 1.1884 C.3 1 <0> -0.0645 25 H5 0.1139 -0.5312 2.0594 H 1 <0> 0.0965 26 H6 -2.0277 -3.2448 4.4571 H 1 <0> 0.0565 27 H7 -0.5254 -3.0814 5.3977 H 1 <0> 0.0588 28 H8 -1.2010 -1.6710 4.5475 H 1 <0> 0.0597 29 H9 -1.2563 -1.6079 2.1375 H 1 <0> 0.0582 30 H10 -1.9093 -3.2478 1.9428 H 1 <0> 0.0593 31 H11 -0.7181 -2.4925 -0.0986 H 1 <0> 0.0551 32 H12 0.0907 -3.8982 0.6403 H 1 <0> 0.1100 33 H13 1.5080 -3.1440 5.4416 H 1 <0> 0.0673 34 H14 2.9237 -3.2995 4.3554 H 1 <0> 0.0689 35 H15 1.2188 -5.4083 4.9134 H 1 <0> 0.0647 36 H16 2.1122 -5.2613 3.3731 H 1 <0> 0.0729 37 H17 0.3422 -6.0491 1.8694 H 1 <0> 0.3662 38 H18 3.8623 -2.2744 2.9951 H 1 <0> 0.0687 39 H19 3.7889 -1.8688 1.2619 H 1 <0> 0.0657 40 H20 2.4973 -0.3137 3.5508 H 1 <0> 0.0866 41 H21 3.8877 0.2063 2.5641 H 1 <0> 0.0748 42 H22 3.2598 1.8587 1.2360 H 1 <0> 0.1319 43 H23 -0.4913 1.8757 -0.7976 H 1 <0> 0.0826 44 H24 -0.5195 1.8828 0.9096 H 1 <0> 0.0973 45 H25 -1.0228 -0.3738 0.0354 H 1 <0> 0.0821 46 H26 0.4742 -0.3482 -0.9182 H 1 <0> 0.0686 @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 ZINC01041156 46 49 0 0 0 SMALL USER_CHARGES (8R,9S,10S,13R,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one @ATOM 1 C1 -2.4445 2.1747 5.2139 C.3 1 <0> -0.1446 2 C2 -1.6564 1.6058 4.0323 C.3 1 <0> -0.0492 3 C3 -2.5794 1.4419 2.8475 C.3 1 <0> -0.0982 4 C4 -1.8001 0.9700 1.6234 C.3 1 <0> -0.1357 5 C5 -0.7342 2.0203 1.2747 C.3 1 <0> -0.0628 6 H1 -1.2065 2.9822 1.0756 H 1 <0> 0.0656 7 C6 0.2415 2.1607 2.4286 C.3 1 <0> -0.0710 8 H2 0.7414 1.2018 2.5655 H 1 <0> 0.0865 9 C7 -0.4650 2.5291 3.7400 C.3 1 <0> -0.0716 10 H3 -0.7618 3.5778 3.7503 H 1 <0> 0.0770 11 C8 0.5296 2.1850 4.8822 C.3 1 <0> -0.1214 12 C9 0.2087 0.7412 5.3125 C.3 1 <0> -0.1552 13 C10 -0.9924 0.2817 4.4535 C.3 1 <0> 0.1083 14 H4 -1.6801 -0.3216 5.0461 H 1 <0> 0.0586 15 O1 -0.5468 -0.4454 3.3068 O.3 1 <0> -0.5415 16 C11 1.3051 3.2258 2.1743 C.3 1 <0> -0.1131 17 C12 1.6646 3.3591 0.7021 C.3 1 <0> -0.0952 18 C13 1.3912 2.0525 -0.0002 C.2 1 <0> -0.0137 19 C14 2.3732 1.3891 -0.6019 C.2 1 <0> -0.2487 20 C15 2.1219 0.1127 -1.2683 C.2 1 <0> 0.3874 21 O2 3.0267 -0.4662 -1.8324 O.2 1 <0> -0.4678 22 C16 0.7367 -0.4840 -1.2544 C.3 1 <0> -0.1628 23 C17 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1088 24 C18 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0649 25 H5 -0.5481 1.8868 -0.8713 H 1 <0> 0.0915 26 H6 -3.2609 1.4978 5.4658 H 1 <0> 0.0558 27 H7 -1.7832 2.2822 6.0737 H 1 <0> 0.0584 28 H8 -2.8509 3.1494 4.9440 H 1 <0> 0.0604 29 H9 -3.0532 2.3981 2.6257 H 1 <0> 0.0557 30 H10 -3.3477 0.7076 3.0898 H 1 <0> 0.0585 31 H11 -2.4817 0.8486 0.7816 H 1 <0> 0.0525 32 H12 -1.3164 0.0184 1.8434 H 1 <0> 0.1229 33 H13 0.3871 2.8663 5.7210 H 1 <0> 0.0608 34 H14 1.5553 2.2483 4.5187 H 1 <0> 0.0667 35 H15 -0.0570 0.7168 6.3694 H 1 <0> 0.0680 36 H16 1.0678 0.0961 5.1287 H 1 <0> 0.0679 37 H17 -0.1208 -1.2879 3.5164 H 1 <0> 0.3648 38 H18 2.2038 2.9661 2.7337 H 1 <0> 0.0625 39 H19 0.9328 4.1852 2.5336 H 1 <0> 0.0644 40 H20 2.7213 3.6088 0.6070 H 1 <0> 0.0745 41 H21 1.0626 4.1476 0.2504 H 1 <0> 0.0819 42 H22 3.3723 1.7993 -0.5982 H 1 <0> 0.1279 43 H23 0.8036 -1.4817 -1.2475 H 1 <0> 0.0843 44 H24 0.1904 -0.1634 -2.1415 H 1 <0> 0.0982 45 H25 0.5210 -0.3669 0.8892 H 1 <0> 0.0794 46 H26 -1.0199 -0.3829 -0.0036 H 1 <0> 0.0857 @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 ZINC08035451 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1549 1.4196 0.0256 C.3 1 <0> 0.0897 2 N1 -0.0883 -0.0438 0.0092 N.pl3 1 <0> -0.3708 3 C2 -0.0480 -0.8528 -1.0758 C.2 1 <0> 0.2245 4 N2 0.0068 -2.0905 -0.6334 N.2 1 <0> -0.3356 5 N3 0.0034 -2.1097 0.6506 N.2 1 <0> -0.0340 6 N4 -0.0465 -0.9089 1.1166 N.2 1 <0> -0.0957 7 S1 -0.0661 -0.3437 -2.7625 S.3 1 <0> 0.0359 8 C3 0.0079 -1.9001 -3.6915 C.3 1 <0> -0.0378 9 C4 -0.0011 -1.6041 -5.1691 C.2 1 <0> -0.2181 10 C5 1.1711 -1.6775 -5.7824 C.2 1 <0> 0.1700 11 N5 1.2856 -1.3746 -7.1502 N.am 1 <0> -0.5524 12 C6 0.1830 -1.2866 -8.1425 C.3 1 <0> 0.1190 13 H1 -0.1249 -2.2312 -8.5909 H 1 <0> 0.1364 14 C7 1.1337 -0.4561 -8.9778 C.3 1 <0> 0.1318 15 H2 0.9746 0.6190 -8.8951 H 1 <0> 0.1659 16 C8 2.1848 -0.9939 -8.0457 C.2 1 <0> 0.5274 17 O1 3.3952 -1.0559 -8.0953 O.2 1 <0> -0.4540 18 N6 1.2678 -0.9142 -10.3629 N.am 1 <0> -0.7029 19 C9 1.6404 -0.0482 -11.3260 C.2 1 <0> 0.4982 20 O2 1.8647 1.1103 -11.0461 O.2 1 <0> -0.5152 21 C10 1.7783 -0.5195 -12.7508 C.3 1 <0> 0.1426 22 H3 0.8468 -0.9863 -13.0708 H 1 <0> 0.1366 23 C11 2.8999 -1.5219 -12.8420 C.ar 1 <0> -0.1267 24 C12 4.2118 -1.0889 -12.8890 C.ar 1 <0> -0.1010 25 C13 5.2406 -2.0084 -12.9726 C.ar 1 <0> -0.1117 26 C14 4.9575 -3.3609 -13.0088 C.ar 1 <0> -0.1104 27 C15 3.6456 -3.7940 -12.9609 C.ar 1 <0> -0.1151 28 C16 2.6170 -2.8747 -12.8729 C.ar 1 <0> -0.1075 29 O3 2.0668 0.5963 -13.5957 O.3 1 <0> -0.5275 30 S2 -1.1669 -0.3706 -7.3233 S.3 1 <0> -0.2147 31 C17 -1.3321 -1.2700 -5.7612 C.3 1 <0> -0.0241 32 C18 2.3661 -2.0801 -5.0232 C.2 1 <0> 0.5288 33 O4 2.7214 -3.2508 -5.0172 O.co2 1 <0> -0.6591 34 O5 3.0042 -1.2440 -4.3982 O.co2 1 <0> -0.6474 35 H4 0.8552 1.8292 0.0278 H 1 <0> 0.0934 36 H5 -0.6867 1.7690 -0.8593 H 1 <0> 0.1005 37 H6 -0.6826 1.7493 0.9205 H 1 <0> 0.1021 38 H7 0.9225 -2.4341 -3.4334 H 1 <0> 0.1184 39 H8 -0.8556 -2.5154 -3.4389 H 1 <0> 0.1013 40 H9 1.0883 -1.8408 -10.5868 H 1 <0> 0.4087 41 H10 4.4330 -0.0321 -12.8607 H 1 <0> 0.1225 42 H11 6.2655 -1.6700 -13.0101 H 1 <0> 0.1262 43 H12 5.7612 -4.0793 -13.0749 H 1 <0> 0.1249 44 H13 3.4244 -4.8507 -12.9895 H 1 <0> 0.1268 45 H14 1.5922 -3.2131 -12.8317 H 1 <0> 0.1270 46 H15 2.8839 1.0608 -13.3685 H 1 <0> 0.3851 47 H16 -1.8822 -2.1934 -5.9422 H 1 <0> 0.0970 48 H17 -1.8917 -0.6575 -5.0543 H 1 <0> 0.1210 @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 ZINC00621853 54 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0284 1.4293 -0.4778 C.3 1 <0> -0.1767 2 C2 -0.0129 -0.0745 -0.3804 C.2 1 <0> 0.5133 3 O1 1.0419 -0.6727 -0.4014 O.2 1 <0> -0.5352 4 N1 -1.1713 -0.7546 -0.2699 N.am 1 <0> -0.7311 5 C3 -1.1562 -2.2164 -0.1752 C.3 1 <0> 0.1688 6 H1 -0.2762 -2.5266 0.3883 H 1 <0> 0.1083 7 C4 -2.3999 -2.6766 0.5586 C.3 1 <0> -0.1167 8 C5 -2.6213 -4.1756 0.3776 C.3 1 <0> -0.0793 9 C6 -1.3153 -4.9067 0.5534 C.ar 1 <0> -0.0232 10 C7 -1.0582 -5.5960 1.7202 C.ar 1 <0> -0.1967 11 C8 0.1423 -6.2778 1.8745 C.ar 1 <0> 0.1328 12 C9 1.0898 -6.2717 0.8565 C.ar 1 <0> 0.0421 13 C10 0.8389 -5.5766 -0.3193 C.ar 1 <0> 0.1373 14 C11 -0.3691 -4.8877 -0.4655 C.ar 1 <0> -0.0983 15 C12 -0.6334 -4.1159 -1.7162 C.2 1 <0> -0.0547 16 C13 -1.0800 -2.8009 -1.5711 C.2 1 <0> 0.0265 17 C14 -1.4567 -1.9931 -2.5770 C.2 1 <0> -0.2146 18 C15 -1.4974 -2.1542 -3.9332 C.2 1 <0> 0.3926 19 O2 -1.9764 -1.2222 -4.5653 O.2 1 <0> -0.4893 20 C16 -1.0654 -3.2383 -4.6895 C.2 1 <0> 0.1028 21 C17 -0.5761 -4.4044 -4.1889 C.2 1 <0> -0.1927 22 C18 -0.4083 -4.7668 -2.9017 C.2 1 <0> -0.0172 23 O3 -1.1385 -3.1234 -6.0380 O.3 1 <0> -0.2828 24 C19 -0.6931 -4.2409 -6.8094 C.3 1 <0> 0.0136 25 O4 1.7595 -5.5657 -1.3188 O.3 1 <0> -0.3263 26 C20 2.8002 -4.5904 -1.2317 C.3 1 <0> 0.0375 27 O5 2.2617 -6.9458 1.0126 O.3 1 <0> -0.3181 28 C21 2.2856 -8.3114 0.5923 C.3 1 <0> 0.0378 29 O6 0.3920 -6.9547 3.0264 O.3 1 <0> -0.3018 30 C22 -0.6230 -6.9211 4.0317 C.3 1 <0> 0.0227 31 H2 0.9938 1.7986 -0.5602 H 1 <0> 0.0946 32 H3 -0.5957 1.7305 -1.3585 H 1 <0> 0.0918 33 H4 -0.4946 1.8464 0.4148 H 1 <0> 0.0904 34 H5 -2.0149 -0.2761 -0.2531 H 1 <0> 0.4055 35 H6 -2.2905 -2.4569 1.6206 H 1 <0> 0.0846 36 H7 -3.2642 -2.1380 0.1701 H 1 <0> 0.0835 37 H8 -3.3373 -4.5286 1.1197 H 1 <0> 0.0890 38 H9 -3.0121 -4.3664 -0.6219 H 1 <0> 0.0850 39 H10 -1.7902 -5.6054 2.5142 H 1 <0> 0.1419 40 H11 -1.7954 -1.0220 -2.2473 H 1 <0> 0.1371 41 H12 -0.2789 -5.1392 -4.9226 H 1 <0> 0.1361 42 H13 -0.0246 -5.7689 -2.7793 H 1 <0> 0.1273 43 H14 -1.2900 -5.1174 -6.5574 H 1 <0> 0.0642 44 H15 -0.8052 -4.0177 -7.8704 H 1 <0> 0.1099 45 H16 0.3557 -4.4397 -6.5888 H 1 <0> 0.0642 46 H17 3.4194 -4.7966 -0.3586 H 1 <0> 0.0551 47 H18 3.4145 -4.6331 -2.1311 H 1 <0> 0.0957 48 H19 2.3606 -3.5973 -1.1389 H 1 <0> 0.0532 49 H20 1.9730 -8.3763 -0.4499 H 1 <0> 0.0481 50 H21 3.2970 -8.7050 0.6934 H 1 <0> 0.0941 51 H22 1.6051 -8.8945 1.2127 H 1 <0> 0.0461 52 H23 -1.5429 -7.3495 3.6338 H 1 <0> 0.0583 53 H24 -0.2973 -7.4993 4.8964 H 1 <0> 0.1043 54 H25 -0.8031 -5.8888 4.3318 H 1 <0> 0.0588 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 34 1 9 5 6 1 10 5 16 1 11 5 7 1 12 7 8 1 13 7 35 1 14 7 36 1 15 8 9 1 16 8 37 1 17 8 38 1 18 9 14 ar 19 9 10 ar 20 10 11 ar 21 10 39 1 22 11 12 ar 23 11 29 1 24 12 13 ar 25 12 27 1 26 13 14 ar 27 13 25 1 28 14 15 1 29 15 22 2 30 15 16 1 31 16 17 2 32 17 18 1 33 17 40 1 34 18 19 2 35 18 20 1 36 20 21 2 37 20 23 1 38 21 22 1 39 21 41 1 40 22 42 1 41 23 24 1 42 24 43 1 43 24 44 1 44 24 45 1 45 25 26 1 46 26 46 1 47 26 47 1 48 26 48 1 49 27 28 1 50 28 49 1 51 28 50 1 52 28 51 1 53 29 30 1 54 30 52 1 55 30 53 1 56 30 54 1 @MOLECULE ZINC01554588 21 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1735 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5056 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5538 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.7297 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.1215 6 C4 -2.5713 -2.6882 0.0122 C.3 1 <0> -0.1096 7 C5 -2.5506 -4.2180 0.0038 C.3 1 <0> -0.6745 8 S1 -4.2524 -4.8459 0.0166 S.o2 1 <0> 2.6421 9 O2 -4.2115 -6.3000 0.0084 O.2 1 <0> -1.0671 10 O3 -4.9156 -4.3666 1.2193 O.2 1 <0> -1.0646 11 O4 -4.9384 -4.3538 -1.1680 O.3 1 <0> -1.0646 12 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0894 13 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0871 14 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0871 15 H4 -2.0023 -0.2203 0.0200 H 1 <0> 0.4028 16 H5 -0.6258 -2.5101 -0.8955 H 1 <0> 0.0667 17 H6 -0.6088 -2.5197 0.8844 H 1 <0> 0.0667 18 H7 -3.0815 -2.3367 0.9090 H 1 <0> 0.0795 19 H8 -3.0985 -2.3271 -0.8709 H 1 <0> 0.0795 20 H9 -2.0404 -4.5695 -0.8930 H 1 <0> 0.1047 21 H10 -2.0234 -4.5791 0.8868 H 1 <0> 0.1048 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 1 14 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 15 1 9 5 6 1 10 5 16 1 11 5 17 1 12 6 7 1 13 6 18 1 14 6 19 1 15 7 8 1 16 7 20 1 17 7 21 1 18 8 9 2 19 8 10 2 20 8 11 1 @MOLECULE ZINC04027061 28 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4650 0.0101 C.2 1 <0> -0.2485 2 C2 1.1640 2.1107 0.0023 C.2 1 <0> 0.2221 3 N1 2.3273 1.3896 -0.0116 N.pl3 1 <0> -0.5215 4 C3 2.3261 0.0294 -0.0323 C.2 1 <0> 0.6269 5 N2 1.1887 -0.6407 -0.0220 N.2 1 <0> -0.5463 6 C4 0.0021 -0.0041 0.0020 C.cat 1 <0> 0.5330 7 N3 -1.1256 -0.6894 0.0184 N.pl3 1 <0> -0.7181 8 O1 3.5873 -0.4703 -0.0674 O.3 1 <0> -0.2313 9 C5 4.4845 0.5476 0.4027 C.3 1 <0> 0.0411 10 H1 4.6895 0.4802 1.4711 H 1 <0> 0.1728 11 C6 3.7335 1.8474 -0.0046 C.3 1 <0> 0.2518 12 H2 3.9110 2.6806 0.6753 H 1 <0> 0.1822 13 O2 4.1344 2.1104 -1.3568 O.3 1 <0> -0.3405 14 C7 5.4597 1.6159 -1.5629 C.3 1 <0> 0.0508 15 H3 6.1747 2.4352 -1.4884 H 1 <0> 0.1181 16 C8 5.7597 0.5569 -0.4599 C.3 1 <0> 0.0879 17 H4 5.9281 -0.4269 -0.8978 H 1 <0> 0.1170 18 O3 6.8870 0.9524 0.3243 O.3 1 <0> -0.5377 19 C9 5.5603 0.9653 -2.9440 C.3 1 <0> 0.0722 20 O4 5.4035 1.9644 -3.9537 O.3 1 <0> -0.5628 21 H5 -0.9503 2.0096 0.0263 H 1 <0> 0.1992 22 H6 1.1937 3.1903 0.0065 H 1 <0> 0.2129 23 H7 -1.9761 -0.2233 0.0360 H 1 <0> 0.4445 24 H8 7.7192 0.9763 -0.1675 H 1 <0> 0.4102 25 H9 6.5353 0.4900 -3.0516 H 1 <0> 0.0762 26 H10 4.7767 0.2152 -3.0503 H 1 <0> 0.0570 27 H11 5.4563 1.6226 -4.8567 H 1 <0> 0.3937 28 H12 -1.1039 -1.6591 0.0130 H 1 <0> 0.4369 @BOND 1 1 6 1 2 1 2 2 3 1 21 1 4 2 3 1 5 2 22 1 6 3 11 1 7 3 4 1 8 4 5 2 9 4 8 1 10 5 6 1 11 6 7 2 12 7 23 1 13 7 28 1 14 8 9 1 15 9 10 1 16 9 16 1 17 9 11 1 18 11 12 1 19 11 13 1 20 13 14 1 21 14 15 1 22 14 16 1 23 14 19 1 24 16 17 1 25 16 18 1 26 18 24 1 27 19 20 1 28 19 25 1 29 19 26 1 30 20 27 1 @MOLECULE ZINC00033517 47 51 0 0 0 SMALL USER_CHARGES dimethoxyBLAH @ATOM 1 C1 -1.8267 0.9649 8.3109 C.3 1 <0> 0.0196 2 O1 -1.2375 0.4038 7.1362 O.3 1 <0> -0.2988 3 C2 -1.3025 1.1455 5.9982 C.ar 1 <0> 0.1296 4 C3 -1.9192 2.3864 6.0106 C.ar 1 <0> -0.1739 5 C4 -1.9830 3.1332 4.8513 C.ar 1 <0> -0.0641 6 C5 -1.4343 2.6513 3.6719 C.ar 1 <0> -0.1170 7 C6 -0.8158 1.4194 3.6533 C.ar 1 <0> -0.1126 8 C7 -0.7505 0.6627 4.8179 C.ar 1 <0> 0.0861 9 O2 -0.1436 -0.5542 4.8019 O.3 1 <0> -0.3239 10 C8 1.2559 -0.5851 5.0891 C.3 1 <0> 0.0308 11 C9 -0.1993 0.8608 2.3992 C.3 1 <0> 0.0545 12 C10 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0002 13 C11 -0.7568 1.5945 -1.2253 C.3 1 <0> -0.1021 14 C12 -0.9322 3.0907 -1.1266 C.ar 1 <0> -0.0770 15 C13 -1.2018 3.7813 -2.3077 C.ar 1 <0> -0.0916 16 C14 -1.3655 5.1545 -2.2297 C.ar 1 <0> 0.0633 17 C15 -1.2599 5.8225 -0.9998 C.ar 1 <0> 0.0493 18 C16 -0.9914 5.1278 0.1672 C.ar 1 <0> -0.0824 19 C17 -0.8306 3.7427 0.0816 C.ar 1 <0> -0.1187 20 C18 -0.5469 3.0118 1.3703 C.3 1 <0> 0.0955 21 H1 0.4711 3.2286 1.6940 H 1 <0> 0.1490 22 C19 -1.5355 3.5020 2.4333 C.3 1 <0> -0.0933 23 O3 -1.4602 7.1446 -1.2043 O.3 1 <0> -0.2968 24 C20 -2.0802 7.2445 -2.5033 C.3 1 <0> 0.2098 25 O4 -1.6327 6.0610 -3.1969 O.3 1 <0> -0.2955 26 H2 -2.8882 1.1410 8.1364 H 1 <0> 0.0631 27 H3 -1.7055 0.2729 9.1443 H 1 <0> 0.1118 28 H4 -1.3361 1.9089 8.5482 H 1 <0> 0.0621 29 H5 -2.3485 2.7685 6.9249 H 1 <0> 0.1469 30 H6 -2.4638 4.1002 4.8627 H 1 <0> 0.1421 31 H7 1.7907 0.0185 4.3558 H 1 <0> 0.0438 32 H8 1.4309 -0.1836 6.0873 H 1 <0> 0.0560 33 H9 1.6135 -1.6137 5.0434 H 1 <0> 0.1049 34 H10 0.8833 0.9781 2.4482 H 1 <0> 0.1392 35 H11 -0.4424 -0.1989 2.3208 H 1 <0> 0.1493 36 H12 0.0021 -0.0041 0.0020 H 1 <0> 0.1412 37 H13 1.0092 1.4650 0.0003 H 1 <0> 0.1358 38 H14 -0.1832 1.3542 -2.1204 H 1 <0> 0.1287 39 H15 -1.7351 1.1171 -1.2819 H 1 <0> 0.1077 40 H16 -1.2807 3.2626 -3.2517 H 1 <0> 0.1554 41 H17 -0.9086 5.6407 1.1141 H 1 <0> 0.1534 42 H18 -1.3085 4.5374 2.6870 H 1 <0> 0.1242 43 H19 -2.5494 3.4438 2.0374 H 1 <0> 0.1072 44 H20 -3.1661 7.2446 -2.4093 H 1 <0> 0.0989 45 H21 -1.7424 8.1431 -3.0196 H 1 <0> 0.1436 46 N1 -0.7243 1.5562 1.2144 N.4 1 <0> -0.3866 47 H22 -1.7251 1.3483 1.1171 H 1 <0> 0.4319 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 22 1 13 6 7 ar 14 7 8 ar 15 7 11 1 16 8 9 1 17 9 10 1 18 10 31 1 19 10 32 1 20 10 33 1 21 11 34 1 22 11 35 1 23 11 46 1 24 12 13 1 25 12 36 1 26 12 37 1 27 12 46 1 28 13 14 1 29 13 38 1 30 13 39 1 31 14 19 ar 32 14 15 ar 33 15 16 ar 34 15 40 1 35 16 25 1 36 16 17 ar 37 17 18 ar 38 17 23 1 39 18 19 ar 40 18 41 1 41 19 20 1 42 20 21 1 43 20 22 1 44 20 46 1 45 22 42 1 46 22 43 1 47 23 24 1 48 24 25 1 49 24 44 1 50 24 45 1 51 46 47 1 @MOLECULE ZINC03594299 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2847 1.0309 -0.1230 C.ar 1 <0> -0.1022 2 C2 0.8425 1.8286 -0.0532 C.ar 1 <0> -0.1089 3 C3 2.0925 1.2455 -0.0277 C.ar 1 <0> -0.1070 4 C4 2.2267 -0.1358 -0.0677 C.ar 1 <0> -0.1150 5 C5 1.1051 -0.9318 -0.1274 C.ar 1 <0> -0.0770 6 C6 -0.1526 -0.3413 -0.1608 C.ar 1 <0> -0.1134 7 C7 1.1708 -2.4363 -0.1429 C.3 1 <0> -0.1033 8 C8 2.5529 -2.9160 -0.5833 C.3 1 <0> 0.1112 9 N1 3.5596 -2.1556 0.1755 N.pl3 1 <0> -0.6125 10 C9 3.6221 -0.7078 -0.0512 C.3 1 <0> 0.1575 11 C10 4.4030 -2.7746 1.0568 C.cat 1 <0> 0.7539 12 N2 3.9690 -3.8030 1.7836 N.pl3 1 <0> -0.7864 13 N3 5.6583 -2.3489 1.1882 N.pl3 1 <0> -0.7855 14 H1 -1.2661 1.4811 -0.1433 H 1 <0> 0.1319 15 H2 0.7448 2.9037 -0.0192 H 1 <0> 0.1329 16 H3 2.9734 1.8682 0.0235 H 1 <0> 0.1289 17 H4 -1.0342 -0.9626 -0.2165 H 1 <0> 0.1291 18 H5 0.9621 -2.8145 0.8579 H 1 <0> 0.0857 19 H6 0.4208 -2.8207 -0.8341 H 1 <0> 0.1055 20 H7 2.6583 -3.9802 -0.3721 H 1 <0> 0.0999 21 H8 2.6827 -2.7366 -1.6505 H 1 <0> 0.1089 22 H9 4.1061 -0.5110 -1.0078 H 1 <0> 0.1046 23 H10 4.1965 -0.2399 0.7483 H 1 <0> 0.1017 24 H11 3.0348 -4.0615 1.7488 H 1 <0> 0.4407 25 H12 5.9887 -1.6319 0.6247 H 1 <0> 0.4413 26 H13 6.2419 -2.7559 1.8475 H 1 <0> 0.4388 27 H14 4.5873 -4.2934 2.3476 H 1 <0> 0.4386 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 16 1 8 4 10 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 17 1 13 7 8 1 14 7 18 1 15 7 19 1 16 8 9 1 17 8 20 1 18 8 21 1 19 9 10 1 20 9 11 1 21 10 22 1 22 10 23 1 23 11 12 2 24 11 13 1 25 12 24 1 26 12 27 1 27 13 25 1 28 13 26 1 @MOLECULE ZINC01546066 52 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.3190 1.4185 0.8998 C.3 1 <0> 0.0308 2 O1 1.1221 0.0121 0.7412 O.3 1 <0> -0.3842 3 C2 1.6336 -0.7719 1.8209 C.3 1 <0> 0.0626 4 C3 1.3686 -2.2534 1.5456 C.3 1 <0> 0.0560 5 O2 2.1105 -2.6643 0.3955 O.3 1 <0> -0.2877 6 C4 1.9861 -3.9631 0.0122 C.ar 1 <0> 0.1163 7 C5 1.1727 -4.8014 0.7206 C.ar 1 <0> -0.1508 8 C6 1.0439 -6.1386 0.3269 C.ar 1 <0> -0.1822 9 C7 1.7562 -6.6146 -0.8018 C.ar 1 <0> 0.2018 10 C8 2.5842 -5.7378 -1.5132 C.ar 1 <0> -0.1867 11 C9 2.6894 -4.4253 -1.1088 C.ar 1 <0> 0.1692 12 O3 3.4878 -3.5711 -1.8004 O.3 1 <0> -0.2847 13 C10 4.1782 -4.1019 -2.9333 C.3 1 <0> 0.0544 14 C11 5.0210 -3.0002 -3.5791 C.3 1 <0> 0.0626 15 O4 6.0448 -2.5894 -2.6708 O.3 1 <0> -0.3848 16 C12 6.8933 -1.5581 -3.1792 C.3 1 <0> 0.0309 17 N1 1.6146 -7.9009 -1.1583 N.ar 1 <0> -0.5426 18 C13 0.8310 -8.6986 -0.4725 C.ar 1 <0> 0.3422 19 N2 0.1465 -8.2987 0.5874 N.ar 1 <0> -0.5807 20 C14 0.2146 -7.0483 1.0253 C.ar 1 <0> 0.4641 21 N3 -0.5043 -6.6451 2.1328 N.pl3 1 <0> -0.6417 22 C15 -1.2223 -7.5837 2.8797 C.ar 1 <0> 0.1534 23 C16 -2.4417 -7.2339 3.4483 C.ar 1 <0> -0.1365 24 C17 -3.1548 -8.1581 4.1879 C.ar 1 <0> -0.0976 25 C18 -2.6612 -9.4349 4.3666 C.ar 1 <0> -0.1098 26 C19 -1.4382 -9.7960 3.7995 C.ar 1 <0> 0.0290 27 C20 -0.7210 -8.8652 3.0488 C.ar 1 <0> -0.0846 28 C21 -0.9239 -11.1197 3.9839 C.1 1 <0> -0.1518 29 C22 -0.5023 -12.2049 4.1351 C.1 1 <0> -0.1689 30 H1 2.3858 1.6300 0.9737 H 1 <0> 0.0438 31 H2 0.9034 1.9430 0.0394 H 1 <0> 0.0882 32 H3 0.8182 1.7554 1.8074 H 1 <0> 0.0421 33 H4 2.7069 -0.6059 1.9138 H 1 <0> 0.0642 34 H5 1.1392 -0.4804 2.7476 H 1 <0> 0.0738 35 H6 1.6782 -2.8442 2.4078 H 1 <0> 0.0797 36 H7 0.3045 -2.4047 1.3647 H 1 <0> 0.0731 37 H8 0.6320 -4.4344 1.5804 H 1 <0> 0.1376 38 H9 3.1329 -6.0870 -2.3754 H 1 <0> 0.1546 39 H10 4.8282 -4.9164 -2.6138 H 1 <0> 0.0783 40 H11 3.4545 -4.4770 -3.6569 H 1 <0> 0.0849 41 H12 5.4773 -3.3804 -4.4931 H 1 <0> 0.0752 42 H13 4.3841 -2.1485 -3.8181 H 1 <0> 0.0638 43 H14 6.2953 -0.6764 -3.4098 H 1 <0> 0.0434 44 H15 7.6433 -1.3027 -2.4306 H 1 <0> 0.0879 45 H16 7.3884 -1.9084 -4.0848 H 1 <0> 0.0424 46 H17 0.7401 -9.7278 -0.7869 H 1 <0> 0.1966 47 H18 -0.5113 -5.7106 2.3927 H 1 <0> 0.4197 48 H19 -2.8329 -6.2365 3.3119 H 1 <0> 0.1281 49 H20 -4.1012 -7.8805 4.6278 H 1 <0> 0.1331 50 H21 -3.2213 -10.1542 4.9456 H 1 <0> 0.1284 51 H22 0.2239 -9.1405 2.6039 H 1 <0> 0.1386 52 H23 -0.1252 -13.1754 4.2703 H 1 <0> 0.2249 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 3 4 1 7 3 33 1 8 3 34 1 9 4 5 1 10 4 35 1 11 4 36 1 12 5 6 1 13 6 11 ar 14 6 7 ar 15 7 8 ar 16 7 37 1 17 8 20 ar 18 8 9 ar 19 9 10 ar 20 9 17 ar 21 10 11 ar 22 10 38 1 23 11 12 1 24 12 13 1 25 13 14 1 26 13 39 1 27 13 40 1 28 14 15 1 29 14 41 1 30 14 42 1 31 15 16 1 32 16 43 1 33 16 44 1 34 16 45 1 35 17 18 ar 36 18 19 ar 37 18 46 1 38 19 20 ar 39 20 21 1 40 21 22 1 41 21 47 1 42 22 27 ar 43 22 23 ar 44 23 24 ar 45 23 48 1 46 24 25 ar 47 24 49 1 48 25 26 ar 49 25 50 1 50 26 27 ar 51 26 28 1 52 27 51 1 53 28 29 3 54 29 52 1 @MOLECULE ZINC00896463 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1797 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0549 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1793 4 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1778 5 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.4977 6 C5 2.0678 0.0307 -1.2170 C.3 1 <0> -0.0516 7 C6 2.7840 -0.4628 -2.4758 C.3 1 <0> 0.0874 8 H1 2.2568 -0.1017 -3.3589 H 1 <0> 0.1354 9 C7 4.2193 0.0668 -2.4867 C.3 1 <0> 0.0299 10 O1 4.8516 -0.2959 -3.7158 O.3 1 <0> -0.2967 11 C8 6.1400 0.1007 -3.8874 C.ar 1 <0> 0.1556 12 C9 6.7847 0.8197 -2.8899 C.ar 1 <0> -0.2306 13 C10 8.0944 1.2240 -3.0638 C.ar 1 <0> -0.0462 14 C11 8.7674 0.9142 -4.2301 C.ar 1 <0> -0.1795 15 C12 8.1277 0.1947 -5.2310 C.ar 1 <0> 0.2045 16 C13 6.8138 -0.2169 -5.0554 C.ar 1 <0> -0.1524 17 C14 6.1227 -1.0031 -6.1387 C.3 1 <0> -0.0669 18 C15 6.6245 -0.5389 -7.5065 C.3 1 <0> -0.1404 19 C16 8.1287 -0.4910 -7.5111 C.2 1 <0> 0.5197 20 O2 8.7345 -0.7801 -8.5213 O.2 1 <0> -0.5140 21 N2 8.8058 -0.1214 -6.4122 N.am 1 <0> -0.6632 22 O3 2.8033 -1.8916 -2.4837 O.3 1 <0> -0.5430 23 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0812 24 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0839 25 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.1074 26 H5 0.2319 -0.1594 2.1383 H 1 <0> 0.1074 27 H6 0.7568 -1.6008 1.2356 H 1 <0> 0.0836 28 H7 1.7647 -0.1336 1.2338 H 1 <0> 0.0807 29 H8 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0835 30 H9 -1.4185 -1.6235 0.0069 H 1 <0> 0.0834 31 H10 -1.9435 -0.1821 0.9097 H 1 <0> 0.1078 32 H11 0.7033 -1.4867 -1.2121 H 1 <0> 0.4318 33 H12 2.0530 1.1205 -1.2110 H 1 <0> 0.1483 34 H13 2.5950 -0.3304 -0.3340 H 1 <0> 0.1415 35 H14 4.2068 1.1525 -2.3912 H 1 <0> 0.0833 36 H15 4.7722 -0.3649 -1.6524 H 1 <0> 0.0785 37 H16 6.2616 1.0637 -1.9771 H 1 <0> 0.1277 38 H17 8.5932 1.7838 -2.2864 H 1 <0> 0.1358 39 H18 9.7909 1.2319 -4.3636 H 1 <0> 0.1357 40 H19 6.3403 -2.0638 -6.0128 H 1 <0> 0.0831 41 H20 5.0465 -0.8432 -6.0733 H 1 <0> 0.0938 42 H21 6.2821 -1.2343 -8.2729 H 1 <0> 0.1131 43 H22 6.2299 0.4547 -7.7188 H 1 <0> 0.1051 44 H23 9.7748 -0.0839 -6.4360 H 1 <0> 0.4162 45 H24 3.2576 -2.2830 -1.7250 H 1 <0> 0.3899 46 H25 0.2017 -0.1436 -2.0240 H 1 <0> 0.4290 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 26 1 9 3 27 1 10 3 28 1 11 4 29 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 46 1 17 6 7 1 18 6 33 1 19 6 34 1 20 7 8 1 21 7 9 1 22 7 22 1 23 9 10 1 24 9 35 1 25 9 36 1 26 10 11 1 27 11 16 ar 28 11 12 ar 29 12 13 ar 30 12 37 1 31 13 14 ar 32 13 38 1 33 14 15 ar 34 14 39 1 35 15 21 1 36 15 16 ar 37 16 17 1 38 17 18 1 39 17 40 1 40 17 41 1 41 18 19 1 42 18 42 1 43 18 43 1 44 19 20 2 45 19 21 am 46 21 44 1 47 22 45 1 @MOLECULE ZINC13298313 14 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0156 1.3003 0.0092 C.2 1 <0> 0.1322 2 C2 1.3142 1.7608 -0.0010 C.2 1 <0> -0.3439 3 C3 2.1466 0.6305 -0.0151 C.2 1 <0> 0.3388 4 N1 1.3284 -0.4537 -0.0131 N.pl3 1 <0> -0.4509 5 H1 1.6139 -1.3807 -0.0211 H 1 <0> 0.4488 6 N2 0.0021 -0.0041 0.0020 N.2 1 <0> -0.2651 7 N3 3.4783 0.7987 -0.0265 N.2 1 <0> -0.5375 8 C4 4.0215 1.9806 -0.0249 C.2 1 <0> 0.4222 9 N4 3.2972 3.1279 -0.0114 N.am 1 <0> -0.6521 10 H2 3.7507 3.9854 -0.0108 H 1 <0> 0.4267 11 C5 1.9444 3.0809 0.0000 C.2 1 <0> 0.5744 12 O1 1.2768 4.0999 0.0116 O.2 1 <0> -0.5141 13 H3 -0.8995 1.9206 0.0250 H 1 <0> 0.2012 14 H4 5.0991 2.0521 -0.0345 H 1 <0> 0.2194 @BOND 1 1 6 2 2 1 2 1 3 1 13 1 4 2 11 1 5 2 3 2 6 3 4 1 7 3 7 1 8 4 5 1 9 4 6 1 10 7 8 2 11 8 9 1 12 8 14 1 13 9 10 1 14 9 11 am 15 11 12 2 @MOLECULE ZINC13523533 48 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2931 1.5700 0.4192 C.2 1 <0> -0.0599 2 C2 0.9901 1.9141 0.1988 C.2 1 <0> 0.0110 3 N1 1.6916 0.7896 -0.0074 N.2 1 <0> -0.4559 4 C3 0.8919 -0.2381 0.0769 C.2 1 <0> 0.1968 5 N2 -0.3560 0.2049 0.3420 N.pl3 1 <0> -0.5709 6 H1 -1.1487 -0.3422 0.4566 H 1 <0> 0.4169 7 C4 1.5413 3.3166 0.1860 C.3 1 <0> -0.0382 8 C5 2.7017 3.4176 1.1781 C.3 1 <0> 0.1473 9 H2 3.4285 2.6328 0.9682 H 1 <0> 0.1182 10 C6 3.3635 4.7646 1.0416 C.2 1 <0> 0.5406 11 O1 3.0160 5.6855 1.7502 O.2 1 <0> -0.5246 12 N3 4.3414 4.9460 0.1321 N.am 1 <0> -0.5992 13 C7 4.7825 3.9534 -0.8647 C.3 1 <0> 0.0924 14 C8 5.4165 4.7901 -2.0038 C.3 1 <0> -0.1303 15 C9 6.1142 5.9237 -1.2065 C.3 1 <0> -0.1250 16 C10 5.1407 6.1687 -0.0345 C.3 1 <0> 0.1181 17 H3 4.4871 7.0105 -0.2629 H 1 <0> 0.1058 18 C11 5.9193 6.4476 1.2253 C.2 1 <0> 0.5099 19 O2 5.8217 5.7013 2.1763 O.2 1 <0> -0.5237 20 N4 6.7241 7.5264 1.2951 N.am 1 <0> -0.8538 21 N5 2.1927 3.2596 2.5427 N.am 1 <0> -0.7110 22 C12 2.0263 2.0268 3.0613 C.2 1 <0> 0.4957 23 O3 2.2980 1.0482 2.3983 O.2 1 <0> -0.4907 24 C13 1.5028 1.8642 4.4651 C.3 1 <0> 0.1165 25 H4 0.7026 2.5799 4.6539 H 1 <0> 0.1099 26 C14 2.6448 2.0572 5.4873 C.3 1 <0> -0.1209 27 C15 3.1193 0.6022 5.7082 C.3 1 <0> -0.1565 28 C16 1.9104 -0.2389 5.3621 C.2 1 <0> 0.5297 29 O4 1.7656 -1.4045 5.6643 O.2 1 <0> -0.5292 30 N6 1.0179 0.4944 4.6708 N.am 1 <0> -0.7085 31 H5 -1.1139 2.2418 0.6225 H 1 <0> 0.1672 32 H6 1.1801 -1.2717 -0.0457 H 1 <0> 0.1999 33 H7 1.8974 3.5580 -0.8155 H 1 <0> 0.0853 34 H8 0.7571 4.0178 0.4716 H 1 <0> 0.0830 35 H9 5.5230 3.2822 -0.4297 H 1 <0> 0.0762 36 H10 3.9297 3.3872 -1.2394 H 1 <0> 0.0900 37 H11 6.1436 4.2012 -2.5630 H 1 <0> 0.0930 38 H12 4.6501 5.1928 -2.6660 H 1 <0> 0.0837 39 H13 7.0877 5.5959 -0.8419 H 1 <0> 0.0840 40 H14 6.2121 6.8210 -1.8174 H 1 <0> 0.0950 41 H15 6.8022 8.1233 0.5345 H 1 <0> 0.4013 42 H16 7.2253 7.7059 2.1060 H 1 <0> 0.4039 43 H17 1.9755 4.0422 3.0730 H 1 <0> 0.4077 44 H18 3.4440 2.6688 5.0685 H 1 <0> 0.0964 45 H19 2.2694 2.4901 6.4145 H 1 <0> 0.0972 46 H20 3.9506 0.3670 5.0437 H 1 <0> 0.1077 47 H21 3.4060 0.4482 6.7485 H 1 <0> 0.1071 48 H22 0.1649 0.1618 4.3502 H 1 <0> 0.4112 @BOND 1 1 5 1 2 1 2 2 3 1 31 1 4 2 3 1 5 2 7 1 6 3 4 2 7 4 5 1 8 4 32 1 9 5 6 1 10 7 8 1 11 7 33 1 12 7 34 1 13 8 9 1 14 8 10 1 15 8 21 1 16 10 11 2 17 10 12 am 18 12 16 1 19 12 13 1 20 13 14 1 21 13 35 1 22 13 36 1 23 14 15 1 24 14 37 1 25 14 38 1 26 15 16 1 27 15 39 1 28 15 40 1 29 16 17 1 30 16 18 1 31 18 19 2 32 18 20 am 33 20 41 1 34 20 42 1 35 21 22 am 36 21 43 1 37 22 23 2 38 22 24 1 39 24 25 1 40 24 30 1 41 24 26 1 42 26 27 1 43 26 44 1 44 26 45 1 45 27 28 1 46 27 46 1 47 27 47 1 48 28 29 2 49 28 30 am 50 30 48 1 @MOLECULE ZINC00608204 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0202 1.3755 0.0151 C.ar 1 <0> -0.0948 2 C2 1.1638 2.0911 -0.0035 C.ar 1 <0> -0.1301 3 C3 2.3737 1.4284 -0.0229 C.ar 1 <0> -0.0588 4 C4 2.4015 0.0329 -0.0237 C.ar 1 <0> -0.1318 5 C5 1.2035 -0.6829 -0.0050 C.ar 1 <0> -0.0856 6 C6 0.0004 -0.0080 0.0143 C.ar 1 <0> -0.1262 7 C7 3.6944 -0.6839 -0.0450 C.2 1 <0> 0.5627 8 O1 4.7362 -0.0578 -0.0617 O.2 1 <0> -0.5193 9 N1 3.7179 -2.0314 -0.0457 N.am 1 <0> -0.7096 10 C8 4.9991 -2.7417 -0.0668 C.3 1 <0> 0.1388 11 H1 5.7153 -2.1814 -0.6678 H 1 <0> 0.1196 12 C9 5.5294 -2.8794 1.3618 C.3 1 <0> -0.0902 13 C10 5.8401 -1.5130 1.9162 C.ar 1 <0> -0.0732 14 C11 7.0986 -0.9674 1.7422 C.ar 1 <0> -0.0877 15 C12 7.3861 0.2848 2.2498 C.ar 1 <0> -0.1372 16 C13 6.4107 0.9952 2.9343 C.ar 1 <0> 0.1025 17 C14 5.1486 0.4458 3.1071 C.ar 1 <0> -0.1358 18 C15 4.8645 -0.8046 2.5930 C.ar 1 <0> -0.0892 19 O2 6.6912 2.2271 3.4350 O.3 1 <0> -0.5035 20 C16 4.8044 -4.1113 -0.6646 C.2 1 <0> 0.5070 21 O3 3.7039 -4.4598 -1.0364 O.2 1 <0> -0.5121 22 N2 5.8533 -4.9489 -0.7859 N.am 1 <0> -0.6580 23 C17 5.6572 -6.2483 -1.2489 C.ar 1 <0> 0.1167 24 C18 4.6948 -6.5005 -2.2223 C.ar 1 <0> -0.1314 25 C19 4.4988 -7.7779 -2.6805 C.ar 1 <0> -0.0712 26 C20 5.2682 -8.8285 -2.1685 C.ar 1 <0> -0.1382 27 C21 6.2350 -8.5708 -1.1905 C.ar 1 <0> -0.0707 28 C22 6.4282 -7.2899 -0.7409 C.ar 1 <0> -0.1549 29 C23 5.0606 -10.2017 -2.6574 C.2 1 <0> 0.5187 30 O4 4.2146 -10.4253 -3.5123 O.co2 1 <0> -0.6869 31 O5 5.7342 -11.1191 -2.2087 O.co2 1 <0> -0.6882 32 H2 -0.9646 1.8990 0.0348 H 1 <0> 0.1263 33 H3 1.1409 3.1708 -0.0031 H 1 <0> 0.1282 34 H4 3.2972 1.9881 -0.0377 H 1 <0> 0.1340 35 H5 1.2182 -1.7628 -0.0059 H 1 <0> 0.1281 36 H6 -0.9273 -0.5607 0.0288 H 1 <0> 0.1295 37 H7 2.8866 -2.5310 -0.0324 H 1 <0> 0.4098 38 H8 4.7755 -3.3612 1.9843 H 1 <0> 0.0850 39 H9 6.4363 -3.4840 1.3560 H 1 <0> 0.0905 40 H10 7.8577 -1.5209 1.2093 H 1 <0> 0.1228 41 H11 8.3695 0.7102 2.1143 H 1 <0> 0.1236 42 H12 4.3875 0.9969 3.6395 H 1 <0> 0.1209 43 H13 3.8808 -1.2308 2.7234 H 1 <0> 0.1161 44 H14 6.5085 2.9519 2.8215 H 1 <0> 0.3879 45 H15 6.7447 -4.6470 -0.5510 H 1 <0> 0.4081 46 H16 4.1013 -5.6890 -2.6169 H 1 <0> 0.1299 47 H17 3.7513 -7.9729 -3.4352 H 1 <0> 0.1295 48 H18 6.8306 -9.3791 -0.7926 H 1 <0> 0.1309 49 H19 7.1771 -7.0895 0.0110 H 1 <0> 0.1177 @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 34 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 35 1 12 6 36 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 20 1 20 12 13 1 21 12 38 1 22 12 39 1 23 13 18 ar 24 13 14 ar 25 14 15 ar 26 14 40 1 27 15 16 ar 28 15 41 1 29 16 17 ar 30 16 19 1 31 17 18 ar 32 17 42 1 33 18 43 1 34 19 44 1 35 20 21 2 36 20 22 am 37 22 23 1 38 22 45 1 39 23 28 ar 40 23 24 ar 41 24 25 ar 42 24 46 1 43 25 26 ar 44 25 47 1 45 26 27 ar 46 26 29 1 47 27 28 ar 48 27 48 1 49 28 49 1 50 29 30 2 51 29 31 1 @MOLECULE ZINC00608117 58 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3112 1.4393 -0.0080 C.3 1 <0> -0.1568 2 C2 -0.1470 -0.0819 -0.0148 C.3 1 <0> -0.1370 3 C3 0.7923 -0.4985 1.1188 C.3 1 <0> 0.1171 4 C4 2.1354 0.2161 0.9568 C.3 1 <0> 0.0433 5 O1 2.7166 -0.1409 -0.2989 O.3 1 <0> -0.3623 6 C5 3.9106 0.4071 -0.5983 C.2 1 <0> 0.5232 7 O2 4.4438 1.1673 0.1854 O.2 1 <0> -0.4773 8 C6 4.5703 0.0841 -1.8772 C.ar 1 <0> -0.0645 9 C7 3.9555 -0.7857 -2.7820 C.ar 1 <0> -0.1813 10 C8 4.5760 -1.0866 -3.9797 C.ar 1 <0> 0.1384 11 C9 5.8128 -0.5245 -4.2851 C.ar 1 <0> 0.0780 12 C10 6.4279 0.3421 -3.3853 C.ar 1 <0> 0.1445 13 C11 5.8088 0.6518 -2.1890 C.ar 1 <0> -0.1638 14 O3 7.6361 0.8891 -3.6865 O.3 1 <0> -0.2931 15 C12 8.2094 1.7694 -2.7178 C.3 1 <0> 0.0193 16 O4 6.4209 -0.8224 -5.4632 O.3 1 <0> -0.3114 17 C13 6.1262 0.0226 -6.5773 C.3 1 <0> 0.0354 18 O5 3.9783 -1.9330 -4.8607 O.3 1 <0> -0.2936 19 C14 2.7106 -2.4735 -4.4828 C.3 1 <0> 0.0229 20 C15 0.1795 -0.1219 2.4431 C.ar 1 <0> -0.1401 21 C16 -1.1904 -0.1908 2.6153 C.ar 1 <0> -0.0962 22 C17 -1.7526 0.1546 3.8300 C.ar 1 <0> -0.1089 23 C18 -0.9448 0.5685 4.8726 C.ar 1 <0> -0.0826 24 C19 0.4251 0.6365 4.7007 C.ar 1 <0> -0.1068 25 C20 0.9876 0.2870 3.4874 C.ar 1 <0> -0.1017 26 N1 1.0020 -1.9517 1.0719 N.4 1 <0> -0.3790 27 C21 1.8210 -2.3655 2.2190 C.3 1 <0> -0.0576 28 C22 -0.2968 -2.6358 1.1252 C.3 1 <0> -0.0601 29 H1 0.6570 1.9100 -0.1786 H 1 <0> 0.0645 30 H2 -1.0024 1.7336 -0.7977 H 1 <0> 0.0803 31 H3 -0.7051 1.7580 0.9570 H 1 <0> 0.0710 32 H4 -1.1196 -0.5529 0.1277 H 1 <0> 0.0948 33 H5 0.2733 -0.3977 -0.9696 H 1 <0> 0.0966 34 H6 1.9798 1.2944 0.9916 H 1 <0> 0.1202 35 H7 2.8046 -0.0806 1.7644 H 1 <0> 0.0967 36 H8 2.9966 -1.2225 -2.5454 H 1 <0> 0.1455 37 H9 6.2841 1.3277 -1.4935 H 1 <0> 0.1539 38 H10 8.3565 1.2323 -1.7808 H 1 <0> 0.0622 39 H11 9.1697 2.1345 -3.0819 H 1 <0> 0.1123 40 H12 7.5393 2.6129 -2.5518 H 1 <0> 0.0615 41 H13 6.6754 -0.3251 -7.4523 H 1 <0> 0.1018 42 H14 5.0564 -0.0083 -6.7838 H 1 <0> 0.0490 43 H15 6.4221 1.0458 -6.3455 H 1 <0> 0.0501 44 H16 2.0003 -1.6611 -4.3293 H 1 <0> 0.0580 45 H17 2.3459 -3.1306 -5.2723 H 1 <0> 0.1096 46 H18 2.8186 -3.0412 -3.5586 H 1 <0> 0.0561 47 H19 -1.8215 -0.5142 1.8006 H 1 <0> 0.1342 48 H20 -2.8229 0.1015 3.9643 H 1 <0> 0.1385 49 H21 -1.3841 0.8390 5.8215 H 1 <0> 0.1377 50 H22 1.0561 0.9602 5.5153 H 1 <0> 0.1384 51 H23 2.0582 0.3366 3.3542 H 1 <0> 0.1314 52 H24 1.3018 -2.1169 3.1446 H 1 <0> 0.1271 53 H25 1.9905 -3.4414 2.1752 H 1 <0> 0.1301 54 H26 2.7784 -1.8454 2.1885 H 1 <0> 0.1191 55 H27 -0.9108 -2.3161 0.2833 H 1 <0> 0.1267 56 H28 -0.1422 -3.7136 1.0735 H 1 <0> 0.1288 57 H29 -0.8013 -2.3855 2.0585 H 1 <0> 0.1262 58 H30 1.4757 -2.1956 0.2150 H 1 <0> 0.4297 @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 20 1 10 3 26 1 11 4 5 1 12 4 34 1 13 4 35 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 36 1 21 10 11 ar 22 10 18 1 23 11 12 ar 24 11 16 1 25 12 13 ar 26 12 14 1 27 13 37 1 28 14 15 1 29 15 38 1 30 15 39 1 31 15 40 1 32 16 17 1 33 17 41 1 34 17 42 1 35 17 43 1 36 18 19 1 37 19 44 1 38 19 45 1 39 19 46 1 40 20 25 ar 41 20 21 ar 42 21 22 ar 43 21 47 1 44 22 23 ar 45 22 48 1 46 23 24 ar 47 23 49 1 48 24 25 ar 49 24 50 1 50 25 51 1 51 26 27 1 52 26 28 1 53 26 58 1 54 27 52 1 55 27 53 1 56 27 54 1 57 28 55 1 58 28 56 1 59 28 57 1 @MOLECULE ZINC00608106 54 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4520 -0.7635 1.1307 C.3 1 <0> -0.1560 2 C2 -0.0808 -0.0328 -0.1034 C.3 1 <0> -0.1215 3 C3 0.7898 -0.3751 -1.3141 C.3 1 <0> -0.0659 4 H1 0.3812 0.2070 -2.1401 H 1 <0> 0.0965 5 C4 0.5132 -1.8262 -1.6395 C.ar 1 <0> -0.0250 6 C5 -0.8143 -2.0924 -1.8584 C.ar 1 <0> -0.1783 7 C6 -1.2106 -3.3891 -2.1678 C.ar 1 <0> 0.1293 8 C7 -0.2661 -4.4109 -2.2543 C.ar 1 <0> 0.0923 9 C8 1.0735 -4.1448 -2.0334 C.ar 1 <0> -0.1336 10 C9 1.4698 -2.8452 -1.7240 C.ar 1 <0> -0.0974 11 C10 2.9259 -2.7171 -1.5165 C.2 1 <0> 0.2154 12 N1 3.6196 -1.6440 -1.2157 N.2 1 <0> -0.2879 13 N2 3.2948 -0.4251 -1.0125 N.2 1 <0> -0.3166 14 C11 2.1639 0.1995 -1.0268 C.2 1 <0> 0.1601 15 C12 2.2173 1.6747 -0.7238 C.3 1 <0> -0.1142 16 C13 3.7060 -3.9619 -1.6682 C.ar 1 <0> -0.0439 17 C14 4.2336 -4.3102 -2.9142 C.ar 1 <0> -0.0883 18 C15 4.9614 -5.4723 -3.0539 C.ar 1 <0> -0.1708 19 C16 5.1718 -6.2991 -1.9591 C.ar 1 <0> 0.1099 20 C17 4.6480 -5.9579 -0.7133 C.ar 1 <0> 0.1029 21 C18 3.9231 -4.7910 -0.5647 C.ar 1 <0> -0.1483 22 O1 4.8556 -6.7705 0.3573 O.3 1 <0> -0.3028 23 C19 4.2900 -6.3590 1.6034 C.3 1 <0> 0.0240 24 O2 5.8895 -7.4438 -2.1021 O.3 1 <0> -0.3033 25 C20 6.3968 -7.7328 -3.4065 C.3 1 <0> 0.0241 26 O3 -0.6636 -5.6757 -2.5570 O.3 1 <0> -0.3027 27 C21 0.3545 -6.6758 -2.6299 C.3 1 <0> 0.0240 28 O4 -2.5237 -3.6614 -2.3862 O.3 1 <0> -0.2992 29 C22 -3.4389 -2.5689 -2.2814 C.3 1 <0> 0.0225 30 H2 0.3802 -1.8399 0.9749 H 1 <0> 0.0535 31 H3 1.4941 -0.4887 1.2940 H 1 <0> 0.0534 32 H4 -0.1387 -0.4824 2.0026 H 1 <0> 0.0614 33 H5 -1.1078 -0.3440 -0.2947 H 1 <0> 0.0738 34 H6 -0.0536 1.0427 0.0712 H 1 <0> 0.0783 35 H7 -1.5463 -1.3012 -1.7908 H 1 <0> 0.1488 36 H8 1.8050 -4.9366 -2.1001 H 1 <0> 0.1525 37 H9 2.0264 1.8348 0.3373 H 1 <0> 0.0884 38 H10 3.2038 2.0624 -0.9780 H 1 <0> 0.0874 39 H11 1.4604 2.1940 -1.3115 H 1 <0> 0.0805 40 H12 4.0707 -3.6690 -3.7679 H 1 <0> 0.1300 41 H13 5.3686 -5.7404 -4.0176 H 1 <0> 0.1417 42 H14 3.5211 -4.5229 0.4012 H 1 <0> 0.1371 43 H15 4.7013 -5.3902 1.8869 H 1 <0> 0.0566 44 H16 3.2076 -6.2787 1.5022 H 1 <0> 0.0544 45 H17 4.5295 -7.0943 2.3716 H 1 <0> 0.1034 46 H18 7.0609 -6.9290 -3.7243 H 1 <0> 0.0572 47 H19 6.9492 -8.6721 -3.3816 H 1 <0> 0.1025 48 H20 5.5671 -7.8176 -4.1084 H 1 <0> 0.0563 49 H21 1.0767 -6.4036 -3.3997 H 1 <0> 0.0565 50 H22 0.8604 -6.7502 -1.6673 H 1 <0> 0.0555 51 H23 -0.0968 -7.6363 -2.8784 H 1 <0> 0.1048 52 H24 -3.3900 -2.1491 -1.2767 H 1 <0> 0.0574 53 H25 -3.1739 -1.8019 -3.0090 H 1 <0> 0.0578 54 H26 -4.4509 -2.9226 -2.4785 H 1 <0> 0.1052 @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 14 1 10 3 5 1 11 5 10 ar 12 5 6 ar 13 6 7 ar 14 6 35 1 15 7 8 ar 16 7 28 1 17 8 9 ar 18 8 26 1 19 9 10 ar 20 9 36 1 21 10 11 1 22 11 12 2 23 11 16 1 24 12 13 1 25 13 14 2 26 14 15 1 27 15 37 1 28 15 38 1 29 15 39 1 30 16 21 ar 31 16 17 ar 32 17 18 ar 33 17 40 1 34 18 19 ar 35 18 41 1 36 19 20 ar 37 19 24 1 38 20 21 ar 39 20 22 1 40 21 42 1 41 22 23 1 42 23 43 1 43 23 44 1 44 23 45 1 45 24 25 1 46 25 46 1 47 25 47 1 48 25 48 1 49 26 27 1 50 27 49 1 51 27 50 1 52 27 51 1 53 28 29 1 54 29 52 1 55 29 53 1 56 29 54 1 @MOLECULE ZINC04026555 56 60 0 0 0 SMALL USER_CHARGES (17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) benzoate @ATOM 1 C1 3.6671 1.2590 3.5673 C.3 1 <0> -0.1321 2 C2 2.2789 0.6156 3.5771 C.3 1 <0> -0.0575 3 C3 2.3837 -0.8385 3.1584 C.3 1 <0> -0.1020 4 C4 3.1075 -0.8672 1.8023 C.3 1 <0> -0.1155 5 C5 2.3824 -0.0260 0.7600 C.3 1 <0> -0.0437 6 H1 3.0179 0.0357 -0.1233 H 1 <0> 0.0805 7 C6 1.0944 -0.6908 0.3582 C.ar 1 <0> -0.0577 8 C7 1.0891 -2.0764 0.2485 C.ar 1 <0> -0.1063 9 C8 -0.0563 -2.7477 -0.1209 C.ar 1 <0> -0.1171 10 C9 -1.2168 -2.0345 -0.3855 C.ar 1 <0> 0.0805 11 C10 -1.2122 -0.6547 -0.2746 C.ar 1 <0> -0.1221 12 C11 -0.0573 0.0184 0.0987 C.ar 1 <0> -0.0579 13 C12 -0.1234 1.5196 0.2039 C.3 1 <0> -0.0828 14 C13 1.2797 2.1222 0.1849 C.3 1 <0> -0.1143 15 C14 2.1295 1.4055 1.2409 C.3 1 <0> -0.0736 16 H2 3.0762 1.9234 1.3942 H 1 <0> 0.0898 17 C15 1.3593 1.3250 2.5470 C.3 1 <0> -0.0851 18 H3 0.4302 0.7696 2.4188 H 1 <0> 0.0829 19 C16 1.0901 2.6641 3.2432 C.3 1 <0> -0.1134 20 C17 0.8648 2.2474 4.7224 C.3 1 <0> -0.1567 21 C18 1.5909 0.8918 4.9100 C.3 1 <0> 0.1107 22 H4 0.8703 0.1050 5.1332 H 1 <0> 0.0557 23 O1 2.5591 0.9871 5.9566 O.3 1 <0> -0.5597 24 O2 -2.3516 -2.6870 -0.7511 O.3 1 <0> -0.2884 25 C19 -2.7710 -2.5204 -2.0205 C.2 1 <0> 0.5052 26 O3 -2.0876 -1.8987 -2.8093 O.2 1 <0> -0.4845 27 C20 -4.0618 -3.0935 -2.4531 C.ar 1 <0> -0.1274 28 C21 -4.8471 -3.8136 -1.5505 C.ar 1 <0> -0.0618 29 C22 -6.0537 -4.3421 -1.9599 C.ar 1 <0> -0.1325 30 C23 -6.4815 -4.1690 -3.2644 C.ar 1 <0> -0.0808 31 C24 -5.7059 -3.4611 -4.1654 C.ar 1 <0> -0.1306 32 C25 -4.4996 -2.9227 -3.7680 C.ar 1 <0> -0.0534 33 H5 4.0814 1.2136 2.5601 H 1 <0> 0.0592 34 H6 3.5873 2.2999 3.8808 H 1 <0> 0.0544 35 H7 4.3213 0.7218 4.2539 H 1 <0> 0.0586 36 H8 1.3873 -1.2687 3.0570 H 1 <0> 0.0632 37 H9 2.9566 -1.3988 3.8973 H 1 <0> 0.0658 38 H10 3.1640 -1.8976 1.4511 H 1 <0> 0.0678 39 H11 4.1181 -0.4799 1.9315 H 1 <0> 0.0727 40 H12 1.9916 -2.6324 0.4553 H 1 <0> 0.1340 41 H13 -0.0507 -3.8245 -0.2045 H 1 <0> 0.1307 42 H14 -2.1145 -0.0977 -0.4798 H 1 <0> 0.1236 43 H15 -0.6951 1.9138 -0.6363 H 1 <0> 0.0742 44 H16 -0.6194 1.7931 1.1351 H 1 <0> 0.0810 45 H17 1.7250 1.9829 -0.8001 H 1 <0> 0.0672 46 H18 1.2250 3.1855 0.4187 H 1 <0> 0.0718 47 H19 0.1971 3.1380 2.8357 H 1 <0> 0.0652 48 H20 1.9527 3.3246 3.1556 H 1 <0> 0.0706 49 H21 -0.2008 2.1315 4.9203 H 1 <0> 0.0658 50 H22 1.2901 2.9953 5.3916 H 1 <0> 0.0723 51 H23 2.1796 1.1621 6.8287 H 1 <0> 0.3746 52 H24 -4.5123 -3.9533 -0.5333 H 1 <0> 0.1391 53 H25 -6.6640 -4.8958 -1.2618 H 1 <0> 0.1341 54 H26 -7.4253 -4.5881 -3.5807 H 1 <0> 0.1320 55 H27 -6.0458 -3.3294 -5.1820 H 1 <0> 0.1353 56 H28 -3.8953 -2.3700 -4.4721 H 1 <0> 0.1385 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 17 1 6 2 21 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 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 40 1 21 9 10 ar 22 9 41 1 23 10 11 ar 24 10 24 1 25 11 12 ar 26 11 42 1 27 12 13 1 28 13 14 1 29 13 43 1 30 13 44 1 31 14 15 1 32 14 45 1 33 14 46 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 47 1 40 19 48 1 41 20 21 1 42 20 49 1 43 20 50 1 44 21 22 1 45 21 23 1 46 23 51 1 47 24 25 1 48 25 26 2 49 25 27 1 50 27 32 ar 51 27 28 ar 52 28 29 ar 53 28 52 1 54 29 30 ar 55 29 53 1 56 30 31 ar 57 30 54 1 58 31 32 ar 59 31 55 1 60 32 56 1 @MOLECULE ZINC00606383 43 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3840 0.0097 C.ar 1 <0> -0.1029 2 C2 1.1323 2.1108 0.0026 C.ar 1 <0> -0.0832 3 C3 2.3939 1.4700 -0.0134 C.ar 1 <0> -0.0706 4 C4 3.7202 2.0695 -0.0229 C.2 1 <0> -0.1336 5 C5 4.8000 1.2748 -0.0376 C.2 1 <0> -0.1170 6 S1 4.1082 -0.3681 -0.0398 S.3 1 <0> 0.0857 7 C6 2.3863 0.0584 -0.0209 C.ar 1 <0> -0.1182 8 C7 1.2140 -0.6681 -0.0139 C.ar 1 <0> 0.0094 9 C8 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0826 10 Cl1 1.2605 -2.4034 -0.0241 Cl 1 <0> -0.0414 11 C9 3.8781 3.5682 -0.0167 C.3 1 <0> 0.1145 12 O1 5.2678 3.9008 -0.0282 O.3 1 <0> -0.3598 13 C10 5.5293 5.3057 -0.0235 C.3 1 <0> 0.1230 14 H1 4.7257 5.8231 0.5006 H 1 <0> 0.0949 15 C11 5.6090 5.8144 -1.4642 C.3 1 <0> 0.0714 16 N1 4.3013 5.6657 -2.1077 N.pl3 1 <0> -0.4110 17 C12 3.8564 4.5719 -2.8000 C.2 1 <0> 0.0337 18 C13 2.6088 4.8571 -3.2191 C.2 1 <0> 0.0033 19 N2 2.3003 6.0913 -2.7943 N.pl3 1 <0> -0.4723 20 C14 3.3075 6.5799 -2.1235 C.cat 1 <0> 0.2850 21 C15 6.8376 5.5708 0.6760 C.ar 1 <0> -0.0999 22 C16 7.8068 4.5863 0.7253 C.ar 1 <0> -0.0580 23 C17 9.0068 4.8287 1.3665 C.ar 1 <0> -0.1019 24 C18 9.2390 6.0574 1.9593 C.ar 1 <0> -0.0090 25 C19 8.2699 7.0429 1.9098 C.ar 1 <0> -0.0984 26 C20 7.0706 6.8013 1.2636 C.ar 1 <0> -0.0132 27 Cl2 5.8560 8.0398 1.1958 Cl 1 <0> -0.0550 28 Cl3 10.7462 6.3615 2.7652 Cl 1 <0> -0.0347 29 H2 -0.9662 1.8985 0.0261 H 1 <0> 0.1398 30 H3 1.0816 3.1896 0.0089 H 1 <0> 0.1217 31 H4 5.8412 1.5618 -0.0460 H 1 <0> 0.1975 32 H5 -0.9233 -0.5608 0.0085 H 1 <0> 0.1496 33 H6 3.3968 3.9879 -0.9001 H 1 <0> 0.0559 34 H7 3.4136 3.9788 0.8798 H 1 <0> 0.0713 35 H8 5.8958 6.8660 -1.4629 H 1 <0> 0.1337 36 H9 6.3520 5.2359 -2.0133 H 1 <0> 0.1400 37 H10 4.4013 3.6564 -2.9765 H 1 <0> 0.2238 38 H11 1.9688 4.2061 -3.7961 H 1 <0> 0.2261 39 H12 3.3415 7.5548 -1.6601 H 1 <0> 0.2596 40 H13 7.6260 3.6272 0.2628 H 1 <0> 0.1525 41 H14 9.7633 4.0589 1.4053 H 1 <0> 0.1501 42 H15 8.4507 8.0020 2.3723 H 1 <0> 0.1537 43 H16 1.4597 6.5474 -2.9568 H 1 <0> 0.4668 @BOND 1 1 9 ar 2 1 2 ar 3 1 29 1 4 2 3 ar 5 2 30 1 6 3 7 ar 7 3 4 1 8 4 5 2 9 4 11 1 10 5 6 1 11 5 31 1 12 6 7 1 13 7 8 ar 14 8 9 ar 15 8 10 1 16 9 32 1 17 11 12 1 18 11 33 1 19 11 34 1 20 12 13 1 21 13 14 1 22 13 15 1 23 13 21 1 24 15 16 1 25 15 35 1 26 15 36 1 27 16 20 1 28 16 17 1 29 17 18 2 30 17 37 1 31 18 19 1 32 18 38 1 33 19 20 2 34 19 43 1 35 20 39 1 36 21 26 ar 37 21 22 ar 38 22 23 ar 39 22 40 1 40 23 24 ar 41 23 41 1 42 24 25 ar 43 24 28 1 44 25 26 ar 45 25 42 1 46 26 27 1 @MOLECULE ZINC02036915 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3937 0.0097 C.ar 1 <0> -0.0179 2 C2 1.1662 2.0965 0.0022 C.ar 1 <0> -0.2028 3 C3 2.3811 1.4169 -0.0131 C.ar 1 <0> 0.2226 4 C4 2.4034 0.0249 -0.0208 C.ar 1 <0> -0.2020 5 C5 1.2237 -0.6836 -0.0138 C.ar 1 <0> -0.0370 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1610 7 C7 -1.2644 -0.7605 0.0105 C.2 1 <0> 0.5557 8 O1 -2.3263 -0.1682 0.0243 O.2 1 <0> -0.5615 9 N1 -1.2445 -2.1081 0.0031 N.am 1 <0> -0.6792 10 C8 -2.5022 -2.8593 0.0116 C.3 1 <0> 0.0733 11 H1 -3.2516 -2.3197 -0.5676 H 1 <0> 0.0770 12 C9 -2.2758 -4.2399 -0.6078 C.3 1 <0> -0.0802 13 C10 -1.9084 -4.0824 -2.0846 C.3 1 <0> -0.1775 14 C11 -1.6854 -5.4422 -2.6946 C.2 1 <0> 0.4908 15 O2 -1.8089 -6.4445 -2.0115 O.co2 1 <0> -0.6973 16 O3 -1.3815 -5.5401 -3.8713 O.co2 1 <0> -0.7210 17 C12 -2.9829 -3.0182 1.4310 C.2 1 <0> 0.4954 18 O4 -2.3350 -2.5475 2.3503 O.co2 1 <0> -0.6969 19 O5 -4.0198 -3.6173 1.6600 O.co2 1 <0> -0.7016 20 N2 3.5749 2.1299 -0.0211 N.pl3 1 <0> -0.7422 21 C13 4.8542 1.4162 -0.0371 C.3 1 <0> 0.1860 22 C14 5.9850 2.4124 -0.0431 C.ar 1 <0> 0.0323 23 C15 6.5885 2.7791 1.1594 C.ar 1 <0> 0.1582 24 N3 7.5780 3.6467 1.1795 N.ar 1 <0> -0.4425 25 C16 8.0084 4.1816 0.0342 C.ar 1 <0> 0.3749 26 C17 7.3916 3.8053 -1.1850 C.ar 1 <0> -0.0916 27 N4 6.3970 2.9236 -1.1837 N.ar 1 <0> -0.3629 28 C18 7.8914 4.4127 -2.4198 C.ar 1 <0> 0.5463 29 N5 8.8911 5.2778 -2.3202 N.ar 1 <0> -0.6312 30 C19 9.4230 5.5849 -1.1413 C.ar 1 <0> 0.6396 31 N6 9.0113 5.0678 -0.0009 N.ar 1 <0> -0.6033 32 N7 10.4628 6.4946 -1.1097 N.pl3 1 <0> -0.8091 33 N8 7.3422 4.0958 -3.6429 N.pl3 1 <0> -0.7890 34 H2 -0.9590 1.9215 0.0260 H 1 <0> 0.1328 35 H3 1.1522 3.1764 0.0078 H 1 <0> 0.1188 36 H4 3.3474 -0.4995 -0.0326 H 1 <0> 0.1232 37 H5 1.2416 -1.7634 -0.0204 H 1 <0> 0.1282 38 H6 -0.3974 -2.5806 -0.0078 H 1 <0> 0.3880 39 H7 -1.4645 -4.7448 -0.0833 H 1 <0> 0.0545 40 H8 -3.1876 -4.8309 -0.5212 H 1 <0> 0.0781 41 H9 -2.7197 -3.5775 -2.6090 H 1 <0> 0.0519 42 H10 -0.9966 -3.4914 -2.1711 H 1 <0> 0.0505 43 H11 3.5606 3.0997 -0.0161 H 1 <0> 0.3970 44 H12 4.9299 0.7860 0.8490 H 1 <0> 0.0856 45 H13 4.9126 0.7950 -0.9309 H 1 <0> 0.0832 46 H14 6.2395 2.3463 2.0853 H 1 <0> 0.1850 47 H15 10.7858 6.8907 -1.9341 H 1 <0> 0.4158 48 H16 10.8696 6.7369 -0.2632 H 1 <0> 0.4186 49 H17 6.6114 3.4603 -3.6964 H 1 <0> 0.4286 50 H18 7.6864 4.5083 -4.4505 H 1 <0> 0.4158 @BOND 1 1 6 ar 2 1 2 ar 3 1 34 1 4 2 3 ar 5 2 35 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 36 1 10 5 6 ar 11 5 37 1 12 6 7 1 13 7 8 2 14 7 9 am 15 9 10 1 16 9 38 1 17 10 11 1 18 10 12 1 19 10 17 1 20 12 13 1 21 12 39 1 22 12 40 1 23 13 14 1 24 13 41 1 25 13 42 1 26 14 15 2 27 14 16 1 28 17 18 2 29 17 19 1 30 20 21 1 31 20 43 1 32 21 22 1 33 21 44 1 34 21 45 1 35 22 27 ar 36 22 23 ar 37 23 24 ar 38 23 46 1 39 24 25 ar 40 25 31 ar 41 25 26 ar 42 26 27 ar 43 26 28 ar 44 28 29 ar 45 28 33 1 46 29 30 ar 47 30 31 ar 48 30 32 1 49 32 47 1 50 32 48 1 51 33 49 1 52 33 50 1 @MOLECULE ZINC00601316 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.8065 1.8535 1.2546 C.3 1 <0> -0.0484 2 N1 1.5774 0.4030 1.2164 N.4 1 <0> -0.2580 3 C2 0.2045 0.1390 1.6535 C.3 1 <0> -0.0085 4 C3 -0.0758 -1.3651 1.6210 C.3 1 <0> -0.1359 5 C4 1.1856 -2.0933 1.1383 C.3 1 <0> -0.0964 6 C5 2.3348 -1.7584 2.0981 C.3 1 <0> -0.1367 7 C6 2.5377 -0.2417 2.1153 C.3 1 <0> -0.0050 8 C7 1.5479 -1.5613 -0.2546 C.3 1 <0> 0.0715 9 H1 0.7314 -1.7654 -0.9473 H 1 <0> 0.1191 10 C8 1.7682 -0.0604 -0.1600 C.3 1 <0> -0.0226 11 O1 2.7392 -2.2010 -0.7167 O.3 1 <0> -0.3223 12 C9 2.8705 -2.3596 -2.0431 C.2 1 <0> 0.4462 13 O2 2.0027 -1.9682 -2.7871 O.2 1 <0> -0.4725 14 C10 4.1003 -3.0259 -2.6042 C.3 1 <0> 0.2538 15 C11 3.9125 -4.5210 -2.5896 C.ar 1 <0> -0.0906 16 C12 2.6878 -5.0671 -2.9258 C.ar 1 <0> -0.1166 17 C13 2.5156 -6.4386 -2.9125 C.ar 1 <0> -0.1146 18 C14 3.5680 -7.2641 -2.5634 C.ar 1 <0> -0.1029 19 C15 4.7929 -6.7180 -2.2281 C.ar 1 <0> -0.1167 20 C16 4.9664 -5.3467 -2.2456 C.ar 1 <0> -0.0760 21 C17 4.3214 -2.5611 -4.0205 C.ar 1 <0> -0.1290 22 C18 5.4427 -1.8170 -4.3367 C.ar 1 <0> -0.1018 23 C19 5.6455 -1.3907 -5.6360 C.ar 1 <0> -0.1193 24 C20 4.7273 -1.7088 -6.6191 C.ar 1 <0> -0.1004 25 C21 3.6065 -2.4536 -6.3031 C.ar 1 <0> -0.1191 26 C22 3.4058 -2.8836 -5.0047 C.ar 1 <0> -0.0766 27 O3 5.2348 -2.6805 -1.8069 O.3 1 <0> -0.5209 28 H2 2.8242 2.0693 0.9291 H 1 <0> 0.1226 29 H3 1.0996 2.3506 0.5903 H 1 <0> 0.1232 30 H4 1.6658 2.2169 2.2725 H 1 <0> 0.1263 31 H5 0.0708 0.5099 2.6697 H 1 <0> 0.1332 32 H6 -0.4914 0.6510 0.9890 H 1 <0> 0.1299 33 H7 -0.3362 -1.7099 2.6217 H 1 <0> 0.1119 34 H8 -0.8994 -1.5685 0.9366 H 1 <0> 0.1039 35 H9 1.0147 -3.1695 1.1147 H 1 <0> 0.1265 36 H10 2.0858 -2.1050 3.1011 H 1 <0> 0.1046 37 H11 3.2487 -2.2453 1.7577 H 1 <0> 0.1098 38 H12 3.5513 -0.0086 1.7890 H 1 <0> 0.1286 39 H13 2.3911 0.1314 3.1289 H 1 <0> 0.1310 40 H14 1.0643 0.4528 -0.8152 H 1 <0> 0.1401 41 H15 2.7861 0.1636 -0.4792 H 1 <0> 0.1332 42 H16 1.8656 -4.4222 -3.1985 H 1 <0> 0.1211 43 H17 1.5586 -6.8652 -3.1745 H 1 <0> 0.1297 44 H18 3.4332 -8.3356 -2.5524 H 1 <0> 0.1300 45 H19 5.6150 -7.3629 -1.9551 H 1 <0> 0.1315 46 H20 5.9244 -4.9203 -1.9872 H 1 <0> 0.1361 47 H21 6.1601 -1.5685 -3.5686 H 1 <0> 0.1283 48 H22 6.5212 -0.8088 -5.8828 H 1 <0> 0.1301 49 H23 4.8854 -1.3751 -7.6340 H 1 <0> 0.1293 50 H24 2.8889 -2.7018 -7.0711 H 1 <0> 0.1293 51 H25 2.5320 -3.4687 -4.7586 H 1 <0> 0.1255 52 H26 5.4159 -1.7313 -1.7708 H 1 <0> 0.3849 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 7 1 6 2 10 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 8 1 16 5 35 1 17 6 7 1 18 6 36 1 19 6 37 1 20 7 38 1 21 7 39 1 22 8 9 1 23 8 10 1 24 8 11 1 25 10 40 1 26 10 41 1 27 11 12 1 28 12 13 2 29 12 14 1 30 14 15 1 31 14 21 1 32 14 27 1 33 15 20 ar 34 15 16 ar 35 16 17 ar 36 16 42 1 37 17 18 ar 38 17 43 1 39 18 19 ar 40 18 44 1 41 19 20 ar 42 19 45 1 43 20 46 1 44 21 26 ar 45 21 22 ar 46 22 23 ar 47 22 47 1 48 23 24 ar 49 23 48 1 50 24 25 ar 51 24 49 1 52 25 26 ar 53 25 50 1 54 26 51 1 55 27 52 1 @MOLECULE ZINC00601298 51 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.9429 -4.4048 2.6793 C.3 1 <0> -0.1859 2 C2 -1.1799 -3.6414 1.5949 C.3 1 <0> -0.0234 3 N1 -2.0877 -2.6967 0.9304 N.4 1 <0> -0.3834 4 C3 -3.1417 -3.4425 0.2102 C.3 1 <0> -0.0113 5 C4 -3.4022 -2.6176 -1.0749 C.3 1 <0> -0.1410 6 C5 -1.9726 -2.1304 -1.4296 C.3 1 <0> -0.1420 7 C6 -1.3346 -1.8879 -0.0456 C.3 1 <0> 0.0090 8 H1 -1.4048 -0.8319 0.2152 H 1 <0> 0.1470 9 C7 0.1311 -2.3263 -0.0642 C.3 1 <0> 0.1053 10 N2 0.8841 -1.4740 -0.9877 N.am 1 <0> -0.7358 11 C8 2.1803 -1.7391 -1.2445 C.2 1 <0> 0.5740 12 O1 2.7248 -2.6855 -0.7096 O.2 1 <0> -0.5011 13 C9 2.9386 -0.8808 -2.1746 C.ar 1 <0> -0.2019 14 C10 2.3185 0.2112 -2.7869 C.ar 1 <0> 0.0482 15 C11 3.0324 1.0092 -3.6542 C.ar 1 <0> -0.7080 16 C12 4.3634 0.7339 -3.9225 C.ar 1 <0> 0.0493 17 C13 4.9885 -0.3419 -3.3243 C.ar 1 <0> -0.2327 18 C14 4.2866 -1.1527 -2.4444 C.ar 1 <0> 0.2418 19 O2 4.9009 -2.2071 -1.8519 O.3 1 <0> -0.2755 20 C15 6.2761 -2.4223 -2.1751 C.3 1 <0> 0.0132 21 S1 2.2486 2.3856 -4.4260 S.o2 1 <0> 2.4976 22 O3 2.9745 2.5875 -5.6309 O.2 1 <0> -0.9272 23 O4 0.8693 2.0456 -4.4596 O.2 1 <0> -0.9379 24 C16 2.5224 3.7744 -3.2916 C.3 1 <0> -0.6058 25 C17 1.8775 5.0372 -3.8664 C.3 1 <0> -0.1531 26 H2 -1.2693 -5.1057 3.1724 H 1 <0> 0.1066 27 H3 -2.3343 -3.6999 3.4128 H 1 <0> 0.0803 28 H4 -2.7686 -4.9527 2.2253 H 1 <0> 0.0801 29 H5 -0.3542 -3.0935 2.0489 H 1 <0> 0.1351 30 H6 -0.7886 -4.3463 0.8613 H 1 <0> 0.1333 31 H7 -2.7917 -4.4427 -0.0453 H 1 <0> 0.1335 32 H8 -4.0470 -3.4992 0.8147 H 1 <0> 0.1378 33 H9 -3.8081 -3.2467 -1.8671 H 1 <0> 0.1196 34 H10 -4.0625 -1.7748 -0.8707 H 1 <0> 0.1013 35 H11 -1.4275 -2.9002 -1.9758 H 1 <0> 0.1037 36 H12 -2.0124 -1.2044 -2.0033 H 1 <0> 0.1180 37 H13 0.5503 -2.2353 0.9379 H 1 <0> 0.0913 38 H14 0.1960 -3.3637 -0.3923 H 1 <0> 0.0951 39 H15 0.4497 -0.7189 -1.4144 H 1 <0> 0.4052 40 H16 1.2810 0.4293 -2.5810 H 1 <0> 0.1464 41 H17 4.9153 1.3645 -4.6038 H 1 <0> 0.1556 42 H18 6.0263 -0.5501 -3.5384 H 1 <0> 0.1524 43 H19 6.6441 -3.2946 -1.6350 H 1 <0> 0.1127 44 H20 6.3753 -2.5903 -3.2475 H 1 <0> 0.0662 45 H21 6.8579 -1.5459 -1.8893 H 1 <0> 0.0659 46 H22 2.0755 3.5465 -2.3238 H 1 <0> 0.1334 47 H23 3.5931 3.9371 -3.1681 H 1 <0> 0.1377 48 H24 2.0420 5.8717 -3.1847 H 1 <0> 0.0882 49 H25 2.3243 5.2651 -4.8341 H 1 <0> 0.0775 50 H26 0.8068 4.8745 -3.9898 H 1 <0> 0.0750 51 H27 -2.5118 -2.0917 1.6175 H 1 <0> 0.4288 @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 7 1 9 3 4 1 10 3 51 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 9 1 22 9 10 1 23 9 37 1 24 9 38 1 25 10 11 am 26 10 39 1 27 11 12 2 28 11 13 1 29 13 18 ar 30 13 14 ar 31 14 15 ar 32 14 40 1 33 15 16 ar 34 15 21 1 35 16 17 ar 36 16 41 1 37 17 18 ar 38 17 42 1 39 18 19 1 40 19 20 1 41 20 43 1 42 20 44 1 43 20 45 1 44 21 22 2 45 21 23 2 46 21 24 1 47 24 25 1 48 24 46 1 49 24 47 1 50 25 48 1 51 25 49 1 52 25 50 1 @MOLECULE ZINC00601283 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0182 1.5027 0.0102 C.3 1 <0> -0.0883 2 C2 0.0021 -0.0042 0.0020 C.2 1 <0> 0.0711 3 C3 0.0074 -0.7679 -1.0995 C.2 1 <0> -0.0782 4 C4 0.0293 -2.1662 -0.6567 C.ar 1 <0> -0.0368 5 C5 0.0428 -3.3917 -1.3243 C.ar 1 <0> -0.0938 6 C6 0.0625 -4.5656 -0.5961 C.ar 1 <0> 0.0956 7 C7 0.0688 -4.5275 0.7953 C.ar 1 <0> -0.1804 8 C8 0.0551 -3.3226 1.4635 C.ar 1 <0> -0.0946 9 C9 0.0357 -2.1316 0.7482 C.ar 1 <0> 0.0803 10 N1 0.0240 -0.7990 1.1223 N.am 1 <0> -0.5123 11 C10 0.0297 -0.3494 2.3928 C.2 1 <0> 0.6115 12 O1 -1.0174 -0.0751 2.9450 O.2 1 <0> -0.4412 13 C11 1.3084 -0.1902 3.1139 C.ar 1 <0> -0.1622 14 C12 2.5190 -0.3985 2.4491 C.ar 1 <0> -0.0360 15 C13 3.7097 -0.2483 3.1279 C.ar 1 <0> -0.1193 16 C14 3.7070 0.1084 4.4664 C.ar 1 <0> 0.0005 17 C15 2.5096 0.3160 5.1314 C.ar 1 <0> -0.1284 18 C16 1.3125 0.1750 4.4621 C.ar 1 <0> -0.0426 19 Cl1 5.2103 0.2955 5.3141 Cl 1 <0> -0.0622 20 O2 0.0753 -5.7626 -1.2410 O.3 1 <0> -0.3182 21 C17 0.0954 -6.9375 -0.4278 C.3 1 <0> 0.0304 22 C18 -0.0069 -0.2812 -2.5257 C.3 1 <0> -0.1253 23 C19 1.4090 -0.0991 -3.0085 C.2 1 <0> 0.4982 24 O3 2.3431 -0.3421 -2.2636 O.co2 1 <0> -0.6866 25 O4 1.6204 0.2911 -4.1441 O.co2 1 <0> -0.7049 26 H1 1.0044 1.8799 0.0025 H 1 <0> 0.0804 27 H2 -0.5453 1.8638 -0.8729 H 1 <0> 0.0881 28 H3 -0.5284 1.8543 0.9070 H 1 <0> 0.0568 29 H4 0.0376 -3.4222 -2.4038 H 1 <0> 0.1332 30 H5 0.0842 -5.4504 1.3560 H 1 <0> 0.1288 31 H6 0.0595 -3.3039 2.5434 H 1 <0> 0.1161 32 H7 2.5224 -0.6770 1.4056 H 1 <0> 0.1519 33 H8 4.6464 -0.4095 2.6151 H 1 <0> 0.1453 34 H9 2.5140 0.5936 6.1751 H 1 <0> 0.1420 35 H10 0.3798 0.3418 4.9804 H 1 <0> 0.1449 36 H11 0.9887 -6.9318 0.1968 H 1 <0> 0.0516 37 H12 -0.7911 -6.9558 0.2062 H 1 <0> 0.0506 38 H13 0.1040 -7.8210 -1.0660 H 1 <0> 0.0947 39 H14 -0.5139 -1.0132 -3.1543 H 1 <0> 0.0698 40 H15 -0.5343 0.6712 -2.5793 H 1 <0> 0.0692 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 10 1 6 2 3 2 7 3 4 1 8 3 22 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 29 1 13 6 7 ar 14 6 20 1 15 7 8 ar 16 7 30 1 17 8 9 ar 18 8 31 1 19 9 10 1 20 10 11 am 21 11 12 2 22 11 13 1 23 13 18 ar 24 13 14 ar 25 14 15 ar 26 14 32 1 27 15 16 ar 28 15 33 1 29 16 17 ar 30 16 19 1 31 17 18 ar 32 17 34 1 33 18 35 1 34 20 21 1 35 21 36 1 36 21 37 1 37 21 38 1 38 22 23 1 39 22 39 1 40 22 40 1 41 23 24 2 42 23 25 1 @MOLECULE ZINC00601274 66 70 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0235 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3122 3 C2 0.6058 -0.6071 -1.0557 C.ar 1 <0> 0.1470 4 C3 1.1730 0.1607 -2.0624 C.ar 1 <0> -0.2069 5 C4 1.7865 -0.4547 -3.1363 C.ar 1 <0> -0.0659 6 C5 1.8352 -1.8346 -3.2086 C.ar 1 <0> -0.1508 7 C6 1.2702 -2.6021 -2.2068 C.ar 1 <0> -0.0670 8 C7 0.6609 -1.9915 -1.1277 C.ar 1 <0> -0.1494 9 C8 2.5046 -2.5033 -4.3815 C.3 1 <0> -0.0928 10 C9 3.9857 -2.7227 -4.0663 C.3 1 <0> -0.0078 11 N1 4.6383 -3.3746 -5.2096 N.4 1 <0> -0.3851 12 C10 4.0698 -4.7148 -5.3968 C.3 1 <0> -0.0055 13 C11 4.6882 -5.3670 -6.6352 C.3 1 <0> -0.1571 14 C12 6.2039 -5.4757 -6.4451 C.3 1 <0> 0.1653 15 C13 6.7761 -4.0808 -6.1767 C.3 1 <0> -0.1624 16 C14 6.0803 -3.4763 -4.9553 C.3 1 <0> -0.0018 17 N2 6.8113 -6.0294 -7.6578 N.pl3 1 <0> -0.7086 18 C15 8.0180 -6.6927 -7.5834 C.2 1 <0> 0.5366 19 N3 8.7020 -6.8894 -6.4840 N.2 1 <0> -0.5407 20 C16 9.8394 -7.5757 -6.7708 C.ar 1 <0> 0.0759 21 C17 10.9029 -8.0392 -5.9923 C.ar 1 <0> -0.0787 22 C18 11.9400 -8.7213 -6.5881 C.ar 1 <0> -0.1163 23 C19 11.9371 -8.9520 -7.9558 C.ar 1 <0> -0.1062 24 C20 10.8945 -8.5005 -8.7384 C.ar 1 <0> -0.1057 25 C21 9.8416 -7.8121 -8.1552 C.ar 1 <0> 0.0482 26 N4 8.6748 -7.2475 -8.6442 N.pl3 1 <0> -0.5047 27 C22 8.2299 -7.2439 -10.0400 C.3 1 <0> 0.1559 28 C23 8.7638 -6.0175 -10.7343 C.ar 1 <0> -0.1332 29 C24 8.0277 -4.8473 -10.7325 C.ar 1 <0> -0.0736 30 C25 8.5165 -3.7219 -11.3684 C.ar 1 <0> -0.1551 31 C26 9.7440 -3.7666 -12.0075 C.ar 1 <0> 0.1157 32 C27 10.4803 -4.9392 -12.0086 C.ar 1 <0> -0.1485 33 C28 9.9919 -6.0618 -11.3675 C.ar 1 <0> -0.0624 34 F1 10.2226 -2.6672 -12.6298 F 1 <0> -0.1319 35 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0593 36 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0598 37 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.1079 38 H4 1.1347 1.2385 -2.0068 H 1 <0> 0.1346 39 H5 2.2283 0.1425 -3.9203 H 1 <0> 0.1266 40 H6 1.3092 -3.6798 -2.2657 H 1 <0> 0.1311 41 H7 0.2237 -2.5913 -0.3432 H 1 <0> 0.1377 42 H8 2.0276 -3.4646 -4.5726 H 1 <0> 0.0937 43 H9 2.4108 -1.8695 -5.2632 H 1 <0> 0.0926 44 H10 4.4627 -1.7615 -3.8752 H 1 <0> 0.1324 45 H11 4.0795 -3.3566 -3.1846 H 1 <0> 0.1326 46 H12 4.2840 -5.3256 -4.5198 H 1 <0> 0.1348 47 H13 2.9906 -4.6361 -5.5288 H 1 <0> 0.1381 48 H14 4.2661 -6.3627 -6.7714 H 1 <0> 0.1200 49 H15 4.4743 -4.7571 -7.5129 H 1 <0> 0.0930 50 H16 6.4192 -6.1271 -5.5981 H 1 <0> 0.1098 51 H17 7.8464 -4.1571 -5.9852 H 1 <0> 0.1198 52 H18 6.6055 -3.4442 -7.0449 H 1 <0> 0.0875 53 H19 6.4855 -2.4832 -4.7614 H 1 <0> 0.1334 54 H20 6.2517 -4.1135 -4.0877 H 1 <0> 0.1336 55 H21 6.3646 -5.9295 -8.5130 H 1 <0> 0.4084 56 H22 10.9118 -7.8627 -4.9269 H 1 <0> 0.1280 57 H23 12.7621 -9.0790 -5.9860 H 1 <0> 0.1315 58 H24 12.7565 -9.4883 -8.4111 H 1 <0> 0.1319 59 H25 10.8985 -8.6827 -9.8029 H 1 <0> 0.1194 60 H26 8.6021 -8.1367 -10.5423 H 1 <0> 0.1066 61 H27 7.1405 -7.2353 -10.0741 H 1 <0> 0.0963 62 H28 7.0701 -4.8127 -10.2343 H 1 <0> 0.1230 63 H29 7.9411 -2.8079 -11.3672 H 1 <0> 0.1384 64 H30 11.4378 -4.9753 -12.5070 H 1 <0> 0.1433 65 H31 10.5681 -6.9753 -11.3644 H 1 <0> 0.1356 66 H32 4.4825 -2.8261 -6.0421 H 1 <0> 0.4217 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 38 1 10 5 6 ar 11 5 39 1 12 6 7 ar 13 6 9 1 14 7 8 ar 15 7 40 1 16 8 41 1 17 9 10 1 18 9 42 1 19 9 43 1 20 10 11 1 21 10 44 1 22 10 45 1 23 11 16 1 24 11 12 1 25 11 66 1 26 12 13 1 27 12 46 1 28 12 47 1 29 13 14 1 30 13 48 1 31 13 49 1 32 14 15 1 33 14 17 1 34 14 50 1 35 15 16 1 36 15 51 1 37 15 52 1 38 16 53 1 39 16 54 1 40 17 18 1 41 17 55 1 42 18 26 1 43 18 19 2 44 19 20 1 45 20 25 ar 46 20 21 ar 47 21 22 ar 48 21 56 1 49 22 23 ar 50 22 57 1 51 23 24 ar 52 23 58 1 53 24 25 ar 54 24 59 1 55 25 26 1 56 26 27 1 57 27 28 1 58 27 60 1 59 27 61 1 60 28 33 ar 61 28 29 ar 62 29 30 ar 63 29 62 1 64 30 31 ar 65 30 63 1 66 31 32 ar 67 31 34 1 68 32 33 ar 69 32 64 1 70 33 65 1 @MOLECULE ZINC05260860 41 43 0 0 0 SMALL USER_CHARGES 3,3-dimethyl-7-oxo-6-(2-phenoxyacetyl)amino-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid @ATOM 1 C1 -2.2135 -3.9625 0.7999 C.3 1 <0> -0.1222 2 C2 -0.7527 -3.8750 0.3535 C.3 1 <0> 0.0367 3 C3 0.1323 -3.1833 1.4272 C.3 1 <0> 0.0487 4 H1 -0.4586 -2.4242 1.9397 H 1 <0> 0.0752 5 N1 1.3132 -2.5488 0.8314 N.am 1 <0> -0.5255 6 C4 1.1767 -2.1311 -0.5799 C.3 1 <0> 0.1216 7 H2 1.9598 -2.4378 -1.2734 H 1 <0> 0.1611 8 S1 -0.5320 -2.6509 -1.0148 S.3 1 <0> -0.2994 9 C5 1.2806 -0.7192 -0.0140 C.3 1 <0> 0.0810 10 H3 2.0845 -0.1325 -0.4586 H 1 <0> 0.1329 11 C6 1.6463 -1.3213 1.3201 C.2 1 <0> 0.5098 12 O1 2.0604 -0.8945 2.3771 O.2 1 <0> -0.4232 13 N2 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6970 14 C7 -0.0162 1.3436 0.0094 C.2 1 <0> 0.5194 15 O2 1.0258 1.9642 0.0028 O.2 1 <0> -0.5075 16 C8 -1.3314 2.0792 0.0197 C.3 1 <0> 0.0447 17 O3 -1.0894 3.4876 0.0262 O.3 1 <0> -0.2885 18 C9 -2.1782 4.3007 0.0358 C.ar 1 <0> 0.1302 19 C10 -3.4534 3.7543 0.0331 C.ar 1 <0> -0.2110 20 C11 -4.5587 4.5830 0.0482 C.ar 1 <0> -0.0793 21 C12 -4.3948 5.9559 0.0554 C.ar 1 <0> -0.1603 22 C13 -3.1249 6.5029 0.0523 C.ar 1 <0> -0.0807 23 C14 -2.0165 5.6785 0.0425 C.ar 1 <0> -0.1487 24 C15 0.5816 -4.2130 2.4316 C.2 1 <0> 0.4799 25 O4 1.7124 -4.6373 2.3971 O.co2 1 <0> -0.6011 26 C16 -0.2022 -5.2506 -0.0281 C.3 1 <0> -0.1300 27 H4 -2.8291 -4.2969 -0.0351 H 1 <0> 0.0651 28 H5 -2.3002 -4.6725 1.6224 H 1 <0> 0.0958 29 H6 -2.5519 -2.9805 1.1304 H 1 <0> 0.0629 30 H7 -0.8313 -0.5005 0.0073 H 1 <0> 0.4150 31 H8 -1.9035 1.8130 -0.8691 H 1 <0> 0.0986 32 H9 -1.8951 1.8033 0.9108 H 1 <0> 0.0974 33 H10 -3.5820 2.6821 0.0233 H 1 <0> 0.1293 34 H11 -5.5516 4.1581 0.0499 H 1 <0> 0.1255 35 H12 -5.2601 6.6021 0.0630 H 1 <0> 0.1231 36 H13 -2.9995 7.5756 0.0571 H 1 <0> 0.1292 37 H14 -1.0248 6.1063 0.0397 H 1 <0> 0.1324 38 H15 0.8564 -5.1632 -0.2726 H 1 <0> 0.0682 39 H16 -0.3262 -5.9367 0.8098 H 1 <0> 0.0811 40 H17 -0.7447 -5.6318 -0.8932 H 1 <0> 0.0630 41 O5 -0.2743 -4.6588 3.3645 O.co2 1 <0> -0.7533 @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 24 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 18 1 28 18 23 ar 29 18 19 ar 30 19 20 ar 31 19 33 1 32 20 21 ar 33 20 34 1 34 21 22 ar 35 21 35 1 36 22 23 ar 37 22 36 1 38 23 37 1 39 24 25 2 40 24 41 1 41 26 38 1 42 26 39 1 43 26 40 1 @MOLECULE ZINC00601270 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0169 1.3952 0.0097 C.ar 1 <0> -0.0260 2 C2 1.1683 2.0970 0.0022 C.ar 1 <0> -0.1650 3 C3 2.3789 1.4198 -0.0130 C.ar 1 <0> 0.1439 4 C4 2.4047 0.0329 -0.0212 C.ar 1 <0> -0.1671 5 C5 1.2267 -0.6810 -0.0142 C.ar 1 <0> -0.0432 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1967 7 C7 -1.2591 -0.7596 0.0105 C.2 1 <0> 0.4038 8 O1 -2.3189 -0.1702 0.0242 O.2 1 <0> -0.4483 9 C8 -1.2348 -2.2664 0.0022 C.3 1 <0> -0.1653 10 C9 -2.6689 -2.7996 0.0135 C.3 1 <0> -0.1429 11 C10 -2.6443 -4.3293 0.0051 C.3 1 <0> -0.0093 12 N1 -4.0211 -4.8413 0.0160 N.4 1 <0> -0.3831 13 C11 -4.6726 -4.4620 1.2755 C.3 1 <0> -0.0093 14 C12 -6.1318 -4.9225 1.2582 C.3 1 <0> -0.1329 15 C13 -6.1791 -6.4445 1.0954 C.3 1 <0> 0.1733 16 C14 -5.4322 -6.8346 -0.1834 C.3 1 <0> -0.1706 17 C15 -3.9990 -6.3033 -0.1127 C.3 1 <0> -0.0016 18 C16 -7.6135 -6.8966 0.9991 C.ar 1 <0> -0.1148 19 C17 -8.5662 -6.0600 0.4482 C.ar 1 <0> -0.1075 20 C18 -9.8817 -6.4744 0.3592 C.ar 1 <0> -0.0840 21 C19 -10.2450 -7.7265 0.8215 C.ar 1 <0> -0.0813 22 C20 -9.2914 -8.5633 1.3727 C.ar 1 <0> -0.0818 23 C21 -7.9750 -8.1500 1.4564 C.ar 1 <0> -0.1004 24 Br1 -12.0448 -8.2938 0.7007 Br 1 <0> -0.0294 25 O2 -5.5554 -7.0652 2.2213 O.3 1 <0> -0.5471 26 F1 3.5378 2.1141 -0.0204 F 1 <0> -0.1258 27 H1 -0.9587 1.9236 0.0260 H 1 <0> 0.1459 28 H2 1.1551 3.1769 0.0077 H 1 <0> 0.1477 29 H3 3.3506 -0.4883 -0.0334 H 1 <0> 0.1469 30 H4 1.2482 -1.7608 -0.0213 H 1 <0> 0.1412 31 H5 -0.7241 -2.6166 -0.8948 H 1 <0> 0.1127 32 H6 -0.7064 -2.6261 0.8850 H 1 <0> 0.1127 33 H7 -3.1796 -2.4493 0.9105 H 1 <0> 0.0952 34 H8 -3.1973 -2.4398 -0.8693 H 1 <0> 0.0948 35 H9 -2.1335 -4.6796 -0.8919 H 1 <0> 0.1334 36 H10 -2.1158 -4.6891 0.8880 H 1 <0> 0.1327 37 H11 -4.1530 -4.9339 2.1093 H 1 <0> 0.1388 38 H12 -4.6353 -3.3788 1.3915 H 1 <0> 0.1358 39 H13 -6.6132 -4.6415 2.1949 H 1 <0> 0.1239 40 H14 -6.6524 -4.4509 0.4248 H 1 <0> 0.1047 41 H15 -5.4137 -7.9204 -0.2771 H 1 <0> 0.1177 42 H16 -5.9384 -6.4027 -1.0467 H 1 <0> 0.1011 43 H17 -3.4644 -6.5795 -1.0215 H 1 <0> 0.1331 44 H18 -3.4937 -6.7360 0.7507 H 1 <0> 0.1355 45 H19 -8.2825 -5.0823 0.0876 H 1 <0> 0.1332 46 H20 -10.6260 -5.8206 -0.0708 H 1 <0> 0.1400 47 H21 -9.5745 -9.5410 1.7337 H 1 <0> 0.1407 48 H22 -7.2296 -8.8049 1.8829 H 1 <0> 0.1321 49 H23 -5.5495 -8.0314 2.1846 H 1 <0> 0.3909 50 H24 -4.5327 -4.4442 -0.7578 H 1 <0> 0.4216 @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 2 14 7 9 1 15 9 10 1 16 9 31 1 17 9 32 1 18 10 11 1 19 10 33 1 20 10 34 1 21 11 12 1 22 11 35 1 23 11 36 1 24 12 17 1 25 12 13 1 26 12 50 1 27 13 14 1 28 13 37 1 29 13 38 1 30 14 15 1 31 14 39 1 32 14 40 1 33 15 16 1 34 15 18 1 35 15 25 1 36 16 17 1 37 16 41 1 38 16 42 1 39 17 43 1 40 17 44 1 41 18 23 ar 42 18 19 ar 43 19 20 ar 44 19 45 1 45 20 21 ar 46 20 46 1 47 21 22 ar 48 21 24 1 49 22 23 ar 50 22 47 1 51 23 48 1 52 25 49 1 @MOLECULE ZINC00601259 56 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0862 1.0971 0.1063 C.3 1 <0> -0.1463 2 C2 0.7973 -0.3794 0.0200 C.2 1 <0> 0.4588 3 O1 0.8121 -1.0573 1.0201 O.2 1 <0> -0.5083 4 O2 0.5236 -0.9414 -1.1678 O.3 1 <0> -0.3071 5 C3 0.2595 -2.3458 -1.1756 C.3 1 <0> 0.0765 6 H1 -0.1879 -2.6335 -0.2242 H 1 <0> 0.1106 7 C4 -0.7186 -2.6729 -2.3171 C.3 1 <0> -0.0109 8 H2 -1.7341 -2.4085 -2.0222 H 1 <0> 0.1254 9 S1 -0.6106 -4.4671 -2.6293 S.3 1 <0> -0.0996 10 C5 -0.5235 -5.1539 -1.0071 C.ar 1 <0> -0.1468 11 C6 -1.6032 -5.8364 -0.4705 C.ar 1 <0> -0.0432 12 C7 -1.5118 -6.3677 0.8035 C.ar 1 <0> -0.1165 13 C8 -0.3497 -6.2196 1.5385 C.ar 1 <0> -0.0695 14 C9 0.7314 -5.5388 1.0076 C.ar 1 <0> -0.1270 15 C10 0.6472 -5.0033 -0.2670 C.ar 1 <0> 0.1509 16 N1 1.7299 -4.3049 -0.8231 N.am 1 <0> -0.5510 17 C11 1.5472 -3.0915 -1.3636 C.2 1 <0> 0.5204 18 O3 2.4387 -2.5854 -2.0120 O.2 1 <0> -0.4846 19 C12 3.0658 -4.9063 -0.8174 C.3 1 <0> 0.0933 20 C13 3.2635 -5.7216 -2.0969 C.3 1 <0> -0.0312 21 N2 4.6030 -6.3247 -2.0912 N.4 1 <0> -0.3833 22 C14 4.6981 -7.2958 -0.9930 C.3 1 <0> -0.0545 23 C15 4.8380 -7.0076 -3.3704 C.3 1 <0> -0.0463 24 C16 -0.3309 -1.9111 -3.5582 C.ar 1 <0> -0.1190 25 C17 0.8072 -2.2659 -4.2585 C.ar 1 <0> -0.0425 26 C18 1.1650 -1.5688 -5.3962 C.ar 1 <0> -0.1529 27 C19 0.3810 -0.5122 -5.8362 C.ar 1 <0> 0.1461 28 C20 -0.7608 -0.1585 -5.1320 C.ar 1 <0> -0.2077 29 C21 -1.1171 -0.8620 -3.9978 C.ar 1 <0> -0.0444 30 O4 0.7311 0.1754 -6.9549 O.3 1 <0> -0.3151 31 C22 -0.1229 1.2512 -7.3490 C.3 1 <0> 0.0243 32 H3 2.1562 1.2657 -0.0147 H 1 <0> 0.1103 33 H4 0.5445 1.6200 -0.6819 H 1 <0> 0.0999 34 H5 0.7667 1.4737 1.0780 H 1 <0> 0.1101 35 H6 -2.5110 -5.9532 -1.0438 H 1 <0> 0.1474 36 H7 -2.3513 -6.8999 1.2259 H 1 <0> 0.1421 37 H8 -0.2859 -6.6373 2.5324 H 1 <0> 0.1414 38 H9 1.6371 -5.4251 1.5847 H 1 <0> 0.1355 39 H10 3.8184 -4.1194 -0.7681 H 1 <0> 0.1111 40 H11 3.1663 -5.5600 0.0491 H 1 <0> 0.1066 41 H12 2.5109 -6.5086 -2.1462 H 1 <0> 0.1351 42 H13 3.1630 -5.0680 -2.9633 H 1 <0> 0.1400 43 H14 5.6920 -7.7433 -0.9888 H 1 <0> 0.1288 44 H15 4.5237 -6.7891 -0.0438 H 1 <0> 0.1220 45 H16 3.9492 -8.0755 -1.1316 H 1 <0> 0.1243 46 H17 4.7674 -6.2870 -4.1852 H 1 <0> 0.1252 47 H18 5.8319 -7.4551 -3.3662 H 1 <0> 0.1275 48 H19 4.0890 -7.7873 -3.5090 H 1 <0> 0.1227 49 H20 1.4173 -3.0885 -3.9155 H 1 <0> 0.1261 50 H21 2.0545 -1.8459 -5.9425 H 1 <0> 0.1310 51 H22 -1.3727 0.6637 -5.4725 H 1 <0> 0.1346 52 H23 -2.0082 -0.5899 -3.4517 H 1 <0> 0.1284 53 H24 -1.1247 0.8677 -7.5425 H 1 <0> 0.0589 54 H25 -0.1655 1.9924 -6.5510 H 1 <0> 0.0588 55 H26 0.2700 1.7141 -8.2542 H 1 <0> 0.1046 56 H27 5.2962 -5.6029 -1.9629 H 1 <0> 0.4291 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 17 1 10 5 7 1 11 7 8 1 12 7 9 1 13 7 24 1 14 9 10 1 15 10 15 ar 16 10 11 ar 17 11 12 ar 18 11 35 1 19 12 13 ar 20 12 36 1 21 13 14 ar 22 13 37 1 23 14 15 ar 24 14 38 1 25 15 16 1 26 16 17 am 27 16 19 1 28 17 18 2 29 19 20 1 30 19 39 1 31 19 40 1 32 20 21 1 33 20 41 1 34 20 42 1 35 21 22 1 36 21 23 1 37 21 56 1 38 22 43 1 39 22 44 1 40 22 45 1 41 23 46 1 42 23 47 1 43 23 48 1 44 24 29 ar 45 24 25 ar 46 25 26 ar 47 25 49 1 48 26 27 ar 49 26 50 1 50 27 28 ar 51 27 30 1 52 28 29 ar 53 28 51 1 54 29 52 1 55 30 31 1 56 31 53 1 57 31 54 1 58 31 55 1 @MOLECULE ZINC00601249 55 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3958 2.0504 -0.7370 C.3 1 <0> -0.1551 2 C2 -0.2153 0.5464 -0.5217 C.3 1 <0> -0.1124 3 C3 0.5098 -0.0578 -1.7259 C.3 1 <0> -0.1438 4 C4 0.6875 -1.5392 -1.5138 C.2 1 <0> 0.5046 5 O1 0.2748 -2.0604 -0.4995 O.2 1 <0> -0.5140 6 N1 1.3051 -2.2849 -2.4514 N.am 1 <0> -0.6148 7 C5 1.4457 -3.7187 -2.1975 C.3 1 <0> 0.1157 8 C6 0.3242 -4.4353 -2.9220 C.3 1 <0> -0.1529 9 C7 0.7302 -4.7360 -4.3672 C.3 1 <0> 0.1154 10 N2 1.4519 -3.6190 -4.9952 N.pl3 1 <0> -0.5512 11 C8 1.0503 -2.2304 -4.8525 C.3 1 <0> 0.0687 12 C9 1.7698 -1.6249 -3.6214 C.3 1 <0> 0.0840 13 C10 2.5694 -3.9050 -5.7597 C.ar 1 <0> 0.6707 14 N3 3.2884 -2.9031 -6.2280 N.ar 1 <0> -0.5847 15 C11 4.3791 -3.1399 -6.9739 C.ar 1 <0> 0.2203 16 C12 5.1630 -2.0982 -7.4853 C.ar 1 <0> -0.2303 17 C13 6.2731 -2.3940 -8.2451 C.ar 1 <0> 0.2173 18 C14 6.6245 -3.7247 -8.5111 C.ar 1 <0> 0.1144 19 C15 5.8742 -4.7556 -8.0222 C.ar 1 <0> -0.1167 20 C16 4.7407 -4.4821 -7.2463 C.ar 1 <0> -0.1897 21 C17 3.9311 -5.5156 -6.7166 C.ar 1 <0> 0.5598 22 N4 2.8768 -5.1786 -5.9874 N.ar 1 <0> -0.5915 23 N5 4.2349 -6.8409 -6.9493 N.pl3 1 <0> -0.7727 24 O2 7.7248 -3.9920 -9.2648 O.3 1 <0> -0.2899 25 C18 8.0309 -5.3677 -9.5008 C.3 1 <0> 0.0157 26 O3 7.0353 -1.3854 -8.7425 O.3 1 <0> -0.2781 27 C19 6.6252 -0.0511 -8.4371 C.3 1 <0> 0.0125 28 H1 0.5810 2.5214 -0.8468 H 1 <0> 0.0553 29 H2 -0.9845 2.2203 -1.6385 H 1 <0> 0.0553 30 H3 -0.9124 2.4808 0.1209 H 1 <0> 0.0628 31 H4 0.3734 0.3764 0.3798 H 1 <0> 0.0715 32 H5 -1.1921 0.0753 -0.4120 H 1 <0> 0.0715 33 H6 -0.0789 0.1121 -2.6273 H 1 <0> 0.0954 34 H7 1.4866 0.4132 -1.8356 H 1 <0> 0.0956 35 H8 2.4081 -4.0666 -2.5727 H 1 <0> 0.0724 36 H9 1.3753 -3.9118 -1.1270 H 1 <0> 0.1047 37 H10 0.1021 -5.3703 -2.4077 H 1 <0> 0.1050 38 H11 -0.5659 -3.8061 -2.9209 H 1 <0> 0.0804 39 H12 1.3696 -5.6187 -4.3771 H 1 <0> 0.1121 40 H13 -0.1673 -4.9470 -4.9486 H 1 <0> 0.0880 41 H14 1.3284 -1.6757 -5.7486 H 1 <0> 0.0954 42 H15 -0.0285 -2.1753 -4.7063 H 1 <0> 0.1222 43 H16 1.5454 -0.5604 -3.5551 H 1 <0> 0.1203 44 H17 2.8456 -1.7700 -3.7209 H 1 <0> 0.0686 45 H18 4.8988 -1.0702 -7.2856 H 1 <0> 0.1675 46 H19 6.1534 -5.7774 -8.2332 H 1 <0> 0.1587 47 H20 5.0114 -7.0742 -7.4817 H 1 <0> 0.4286 48 H21 3.6720 -7.5395 -6.5806 H 1 <0> 0.4311 49 H22 8.1987 -5.8711 -8.5487 H 1 <0> 0.0636 50 H23 7.1979 -5.8413 -10.0203 H 1 <0> 0.0636 51 H24 8.9295 -5.4400 -10.1134 H 1 <0> 0.1175 52 H25 7.3183 0.6555 -8.8936 H 1 <0> 0.1203 53 H26 5.6222 0.1193 -8.8285 H 1 <0> 0.0685 54 H27 6.6221 0.0897 -7.3562 H 1 <0> 0.0684 55 H28 3.0273 -1.9896 -6.0324 H 1 <0> 0.4344 @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 2 12 4 6 am 13 6 12 1 14 6 7 1 15 7 8 1 16 7 35 1 17 7 36 1 18 8 9 1 19 8 37 1 20 8 38 1 21 9 10 1 22 9 39 1 23 9 40 1 24 10 11 1 25 10 13 1 26 11 12 1 27 11 41 1 28 11 42 1 29 12 43 1 30 12 44 1 31 13 22 ar 32 13 14 ar 33 14 15 ar 34 14 55 1 35 15 20 ar 36 15 16 ar 37 16 17 ar 38 16 45 1 39 17 18 ar 40 17 26 1 41 18 19 ar 42 18 24 1 43 19 20 ar 44 19 46 1 45 20 21 ar 46 21 22 ar 47 21 23 1 48 23 47 1 49 23 48 1 50 24 25 1 51 25 49 1 52 25 50 1 53 25 51 1 54 26 27 1 55 27 52 1 56 27 53 1 57 27 54 1 @MOLECULE ZINC17175068 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3170 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2100 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5336 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6617 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5420 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6161 7 H1 -2.0255 -0.2412 0.0201 H 1 <0> 0.4156 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5057 9 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8148 10 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2934 11 H2 4.1746 1.8467 -0.9185 H 1 <0> 0.1078 12 C6 4.4248 1.7603 1.2518 C.3 1 <0> -0.1526 13 C7 5.3394 3.0026 1.3812 C.3 1 <0> -0.1493 14 C8 4.6159 4.0910 0.5647 C.3 1 <0> 0.0853 15 H3 5.2399 4.4019 -0.2732 H 1 <0> 0.0876 16 O2 3.3922 3.5163 0.0720 O.3 1 <0> -0.3698 17 C9 4.3085 5.2940 1.4587 C.3 1 <0> 0.0772 18 O3 3.7438 6.3424 0.6688 O.3 1 <0> -0.5672 19 H4 -0.9547 1.9414 0.0261 H 1 <0> 0.1555 20 H5 1.1700 3.1577 0.0075 H 1 <0> 0.1808 21 H6 -1.1611 -1.6818 0.0041 H 1 <0> 0.4133 22 H7 3.7727 1.6652 2.1200 H 1 <0> 0.0812 23 H8 5.0157 0.8554 1.1098 H 1 <0> 0.1052 24 H9 5.4278 3.3043 2.4249 H 1 <0> 0.0881 25 H10 6.3227 2.7983 0.9576 H 1 <0> 0.0909 26 H11 3.5994 4.9998 2.2325 H 1 <0> 0.0549 27 H12 5.2293 5.6454 1.9242 H 1 <0> 0.0652 28 H13 3.5235 7.1386 1.1716 H 1 <0> 0.3830 @BOND 1 1 8 1 2 1 2 2 3 1 19 1 4 2 3 1 5 2 20 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 1 10 6 8 2 11 7 9 1 12 8 9 1 13 9 21 1 14 10 11 1 15 10 16 1 16 10 12 1 17 12 13 1 18 12 22 1 19 12 23 1 20 13 14 1 21 13 24 1 22 13 25 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 @MOLECULE ZINC00601242 59 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0138 1.4313 0.0710 C.3 1 <0> 0.0155 2 O1 0.0056 0.0025 0.0613 O.3 1 <0> -0.2896 3 C2 -1.1978 -0.6315 0.0625 C.ar 1 <0> 0.1150 4 C3 -2.3488 0.1041 0.0669 C.ar 1 <0> -0.1164 5 C4 -3.5883 -0.5469 0.0676 C.ar 1 <0> -0.1895 6 C5 -3.6421 -1.9624 0.0637 C.ar 1 <0> 0.2200 7 C6 -2.4501 -2.6966 0.0593 C.ar 1 <0> -0.2297 8 C7 -1.2432 -2.0320 0.0533 C.ar 1 <0> 0.2175 9 O2 -0.0850 -2.7419 0.0433 O.3 1 <0> -0.2778 10 C8 -0.1973 -4.1665 0.0342 C.3 1 <0> 0.0125 11 N1 -4.8426 -2.5637 0.0641 N.ar 1 <0> -0.5846 12 C9 -5.9488 -1.8456 0.0679 C.ar 1 <0> 0.6817 13 N2 -5.9428 -0.5154 0.0712 N.ar 1 <0> -0.5930 14 C10 -4.8092 0.1707 0.0716 C.ar 1 <0> 0.5617 15 N3 -4.8180 1.5501 0.0760 N.pl3 1 <0> -0.7716 16 N4 -7.1665 -2.5032 0.0681 N.pl3 1 <0> -0.5652 17 C11 -7.2259 -3.9672 -0.0458 C.3 1 <0> 0.0866 18 C12 -8.0214 -4.5194 1.1436 C.3 1 <0> 0.0831 19 N5 -9.2782 -3.7664 1.2581 N.am 1 <0> -0.6181 20 C13 -9.2188 -2.3023 1.3720 C.3 1 <0> 0.0971 21 C14 -8.4231 -1.7506 0.1883 C.3 1 <0> 0.1039 22 C15 -10.4640 -4.4068 1.2583 C.2 1 <0> 0.5313 23 O3 -11.4967 -3.7709 1.2553 O.2 1 <0> -0.4833 24 C16 -10.5068 -5.9132 1.2623 C.3 1 <0> 0.0341 25 H1 -9.8615 -6.3013 0.4742 H 1 <0> 0.1092 26 C17 -10.0350 -6.4407 2.6240 C.3 1 <0> 0.0330 27 O4 -10.1013 -7.8707 2.5982 O.3 1 <0> -0.2979 28 C18 -11.2401 -8.4211 2.0954 C.ar 1 <0> 0.0410 29 C19 -11.5301 -9.7505 2.3646 C.ar 1 <0> -0.1082 30 C20 -12.6809 -10.3243 1.8584 C.ar 1 <0> -0.1096 31 C21 -13.5462 -9.5752 1.0828 C.ar 1 <0> -0.1077 32 C22 -13.2639 -8.2497 0.8121 C.ar 1 <0> -0.1069 33 C23 -12.1112 -7.6674 1.3180 C.ar 1 <0> 0.0472 34 O5 -11.8507 -6.3586 1.0489 O.3 1 <0> -0.2783 35 H2 1.0088 1.8086 0.0689 H 1 <0> 0.1177 36 H3 -0.5365 1.7936 -0.8143 H 1 <0> 0.0638 37 H4 -0.5285 1.7816 0.9657 H 1 <0> 0.0639 38 H5 -2.3028 1.1832 0.0702 H 1 <0> 0.1591 39 H6 -2.4764 -3.7763 0.0563 H 1 <0> 0.1676 40 H7 -0.7341 -4.4943 0.9245 H 1 <0> 0.0685 41 H8 -0.7421 -4.4823 -0.8554 H 1 <0> 0.0685 42 H9 0.7986 -4.6094 0.0268 H 1 <0> 0.1206 43 H10 -3.9811 2.0405 0.0763 H 1 <0> 0.4291 44 H11 -5.6612 2.0297 0.0787 H 1 <0> 0.4315 45 H12 -7.7218 -4.2419 -0.9768 H 1 <0> 0.1126 46 H13 -6.2157 -4.3765 -0.0319 H 1 <0> 0.0952 47 H14 -8.2407 -5.5743 0.9788 H 1 <0> 0.1140 48 H15 -7.4402 -4.4026 2.0583 H 1 <0> 0.0922 49 H16 -10.2290 -1.8931 1.3581 H 1 <0> 0.1239 50 H17 -8.7229 -2.0276 2.3030 H 1 <0> 0.0848 51 H18 -8.2034 -0.6963 0.3567 H 1 <0> 0.1281 52 H19 -9.0062 -1.8639 -0.7256 H 1 <0> 0.0984 53 H20 -9.0081 -6.1236 2.8053 H 1 <0> 0.1231 54 H21 -10.6834 -6.0569 3.4116 H 1 <0> 0.0877 55 H22 -10.8557 -10.3378 2.9701 H 1 <0> 0.1383 56 H23 -12.9048 -11.3595 2.0694 H 1 <0> 0.1378 57 H24 -14.4441 -10.0268 0.6875 H 1 <0> 0.1382 58 H25 -13.9415 -7.6668 0.2059 H 1 <0> 0.1388 59 H26 -4.8966 -3.5322 0.0611 H 1 <0> 0.4335 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 38 1 10 5 14 ar 11 5 6 ar 12 6 7 ar 13 6 11 ar 14 7 8 ar 15 7 39 1 16 8 9 1 17 9 10 1 18 10 40 1 19 10 41 1 20 10 42 1 21 11 12 ar 22 11 59 1 23 12 13 ar 24 12 16 1 25 13 14 ar 26 14 15 1 27 15 43 1 28 15 44 1 29 16 21 1 30 16 17 1 31 17 18 1 32 17 45 1 33 17 46 1 34 18 19 1 35 18 47 1 36 18 48 1 37 19 20 1 38 19 22 am 39 20 21 1 40 20 49 1 41 20 50 1 42 21 51 1 43 21 52 1 44 22 23 2 45 22 24 1 46 24 25 1 47 24 34 1 48 24 26 1 49 26 27 1 50 26 53 1 51 26 54 1 52 27 28 1 53 28 33 ar 54 28 29 ar 55 29 30 ar 56 29 55 1 57 30 31 ar 58 30 56 1 59 31 32 ar 60 31 57 1 61 32 33 ar 62 32 58 1 63 33 34 1 @MOLECULE ZINC00597556 56 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3183 2.1197 0.3767 C.3 1 <0> -0.1795 2 C2 0.2893 0.6060 0.5973 C.3 1 <0> 0.0547 3 C3 1.1347 0.2528 1.8226 C.3 1 <0> -0.1795 4 C4 -1.1538 0.1514 0.8251 C.3 1 <0> -0.1772 5 N1 0.8351 -0.0719 -0.5861 N.4 1 <0> -0.4997 6 C5 2.2206 0.3645 -0.8049 C.3 1 <0> -0.0534 7 C6 2.7891 -0.3415 -2.0375 C.3 1 <0> 0.1398 8 H1 2.1868 -0.0899 -2.9104 H 1 <0> 0.1373 9 C7 4.2104 0.1062 -2.2619 C.ar 1 <0> -0.1113 10 C8 5.2449 -0.5218 -1.5951 C.ar 1 <0> -0.1016 11 C9 6.5545 -0.1114 -1.8000 C.ar 1 <0> 0.1364 12 C10 6.8246 0.9293 -2.6751 C.ar 1 <0> -0.1026 13 C11 5.7850 1.5576 -3.3433 C.ar 1 <0> 0.1358 14 C12 4.4776 1.1403 -3.1386 C.ar 1 <0> -0.0956 15 O1 6.0467 2.5787 -4.2016 O.3 1 <0> -0.3048 16 C13 6.5341 2.2721 -5.4191 C.2 1 <0> 0.6431 17 O2 6.6245 1.1100 -5.7624 O.2 1 <0> -0.5439 18 N2 6.9216 3.2543 -6.2567 N.am 1 <0> -0.5945 19 C14 7.4518 2.9208 -7.5811 C.3 1 <0> 0.1007 20 C15 6.8127 4.6554 -5.8428 C.3 1 <0> 0.0768 21 O3 7.5716 -0.7291 -1.1430 O.3 1 <0> -0.3060 22 C16 7.9506 -1.9493 -1.5687 C.2 1 <0> 0.6440 23 O4 7.3385 -2.4978 -2.4637 O.2 1 <0> -0.5455 24 N3 9.0088 -2.5622 -1.0019 N.am 1 <0> -0.5935 25 C17 9.4210 -3.8895 -1.4650 C.3 1 <0> 0.0958 26 C18 9.7467 -1.9010 0.0771 C.3 1 <0> 0.0739 27 O5 2.7619 -1.7553 -1.8315 O.3 1 <0> -0.5421 28 H2 1.3464 2.4435 0.2143 H 1 <0> 0.0820 29 H3 -0.2840 2.3713 -0.4963 H 1 <0> 0.0834 30 H4 -0.0867 2.6227 1.2548 H 1 <0> 0.1065 31 H5 0.7297 0.7558 2.7007 H 1 <0> 0.1067 32 H6 1.1140 -0.8256 1.9798 H 1 <0> 0.0829 33 H7 2.1628 0.5767 1.6603 H 1 <0> 0.0813 34 H8 -1.7561 0.4030 -0.0478 H 1 <0> 0.0830 35 H9 -1.1745 -0.9270 0.9823 H 1 <0> 0.0829 36 H10 -1.5588 0.6544 1.7033 H 1 <0> 0.1069 37 H11 0.8159 -1.0702 -0.4407 H 1 <0> 0.4308 38 H12 2.2413 1.4429 -0.9621 H 1 <0> 0.1490 39 H13 2.8229 0.1129 0.0680 H 1 <0> 0.1404 40 H14 5.0340 -1.3326 -0.9135 H 1 <0> 0.1353 41 H15 7.8431 1.2504 -2.8356 H 1 <0> 0.1453 42 H16 3.6678 1.6267 -3.6621 H 1 <0> 0.1441 43 H17 6.6976 2.3742 -8.1473 H 1 <0> 0.0693 44 H18 7.7098 3.8380 -8.1107 H 1 <0> 0.0910 45 H19 8.3424 2.3022 -7.4707 H 1 <0> 0.0691 46 H20 7.7353 4.9613 -5.3496 H 1 <0> 0.0642 47 H21 6.6446 5.2812 -6.7193 H 1 <0> 0.0823 48 H22 5.9772 4.7662 -5.1516 H 1 <0> 0.0781 49 H23 10.1459 -3.7838 -2.2721 H 1 <0> 0.0656 50 H24 9.8741 -4.4379 -0.6391 H 1 <0> 0.0844 51 H25 8.5496 -4.4344 -1.8282 H 1 <0> 0.0834 52 H26 9.2970 -0.9296 0.2828 H 1 <0> 0.0855 53 H27 9.7069 -2.5173 0.9753 H 1 <0> 0.0710 54 H28 10.7854 -1.7640 -0.2238 H 1 <0> 0.0714 55 H29 3.2782 -2.0517 -1.0694 H 1 <0> 0.3885 56 H30 0.2775 0.1610 -1.3942 H 1 <0> 0.4280 @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 2 5 1 8 3 31 1 9 3 32 1 10 3 33 1 11 4 34 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 37 1 16 5 56 1 17 6 7 1 18 6 38 1 19 6 39 1 20 7 8 1 21 7 9 1 22 7 27 1 23 9 14 ar 24 9 10 ar 25 10 11 ar 26 10 40 1 27 11 12 ar 28 11 21 1 29 12 13 ar 30 12 41 1 31 13 14 ar 32 13 15 1 33 14 42 1 34 15 16 1 35 16 17 2 36 16 18 am 37 18 19 1 38 18 20 1 39 19 43 1 40 19 44 1 41 19 45 1 42 20 46 1 43 20 47 1 44 20 48 1 45 21 22 1 46 22 23 2 47 22 24 am 48 24 25 1 49 24 26 1 50 25 49 1 51 25 50 1 52 25 51 1 53 26 52 1 54 26 53 1 55 26 54 1 56 27 55 1 @MOLECULE ZINC00597013 58 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0208 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2950 3 C2 0.6051 -0.6064 -1.0545 C.ar 1 <0> 0.1532 4 C3 1.1721 0.1632 -2.0609 C.ar 1 <0> -0.1821 5 C4 1.7866 -0.4410 -3.1387 C.ar 1 <0> -0.0371 6 C5 1.8416 -1.8340 -3.2219 C.ar 1 <0> -0.2044 7 C6 1.2663 -2.6106 -2.2012 C.ar 1 <0> -0.1044 8 C7 0.6597 -1.9984 -1.1254 C.ar 1 <0> 0.0877 9 O2 0.1088 -2.7516 -0.1361 O.3 1 <0> -0.3011 10 C8 0.2013 -4.1710 -0.2735 C.3 1 <0> 0.0231 11 C9 2.5389 -2.2531 -4.4456 C.2 1 <0> 0.4182 12 O3 2.7420 -3.3976 -4.7923 O.2 1 <0> -0.4477 13 C10 2.9584 -1.0129 -5.1966 C.3 1 <0> -0.1391 14 H1 4.0434 -0.9806 -5.2959 H 1 <0> 0.1138 15 C11 2.4673 0.1645 -4.3432 C.3 1 <0> -0.0780 16 C12 2.2994 -0.9808 -6.5770 C.3 1 <0> -0.0982 17 C13 2.8476 -2.1260 -7.4307 C.3 1 <0> -0.1155 18 C14 4.3380 -1.8972 -7.6982 C.3 1 <0> -0.1415 19 C15 4.8612 -3.0029 -8.6175 C.3 1 <0> -0.0066 20 N1 4.1252 -2.9777 -9.8872 N.4 1 <0> -0.3801 21 C16 2.7066 -3.2675 -9.6464 C.3 1 <0> -0.0118 22 C17 2.1004 -2.1720 -8.7666 C.3 1 <0> -0.1383 23 C18 4.6828 -3.9891 -10.7949 C.3 1 <0> 0.0438 24 C19 4.0113 -3.8820 -12.1398 C.ar 1 <0> -0.1605 25 C20 2.8641 -4.6083 -12.3993 C.ar 1 <0> -0.0978 26 C21 2.2481 -4.5101 -13.6329 C.ar 1 <0> -0.1135 27 C22 2.7790 -3.6851 -14.6068 C.ar 1 <0> -0.0847 28 C23 3.9256 -2.9580 -14.3470 C.ar 1 <0> -0.1130 29 C24 4.5392 -3.0530 -13.1119 C.ar 1 <0> -0.0942 30 H2 1.0053 1.8021 0.0021 H 1 <0> 0.0608 31 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0604 32 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.1088 33 H5 1.1317 1.2407 -2.0004 H 1 <0> 0.1449 34 H6 1.3038 -3.6885 -2.2575 H 1 <0> 0.1426 35 H7 -0.2763 -4.6506 0.5809 H 1 <0> 0.1075 36 H8 -0.2996 -4.4806 -1.1908 H 1 <0> 0.0566 37 H9 1.2502 -4.4644 -0.3155 H 1 <0> 0.0572 38 H10 1.7583 0.7678 -4.9101 H 1 <0> 0.0961 39 H11 3.3123 0.7764 -4.0277 H 1 <0> 0.0964 40 H12 1.2208 -1.0934 -6.4674 H 1 <0> 0.0800 41 H13 2.5179 -0.0293 -7.0618 H 1 <0> 0.0849 42 H14 2.7114 -3.0706 -6.9042 H 1 <0> 0.1081 43 H15 4.4772 -0.9286 -8.1782 H 1 <0> 0.0886 44 H16 4.8846 -1.9188 -6.7553 H 1 <0> 0.1118 45 H17 5.9222 -2.8432 -8.8098 H 1 <0> 0.1305 46 H18 4.7218 -3.9711 -8.1364 H 1 <0> 0.1303 47 H19 2.1768 -3.3031 -10.5983 H 1 <0> 0.1310 48 H20 2.6131 -4.2300 -9.1434 H 1 <0> 0.1282 49 H21 1.0476 -2.3899 -8.5875 H 1 <0> 0.1106 50 H22 2.1932 -1.2090 -9.2688 H 1 <0> 0.0874 51 H23 5.7540 -3.8234 -10.9095 H 1 <0> 0.1365 52 H24 4.5111 -4.9828 -10.3812 H 1 <0> 0.1348 53 H25 2.4494 -5.2529 -11.6384 H 1 <0> 0.1308 54 H26 1.3522 -5.0781 -13.8359 H 1 <0> 0.1360 55 H27 2.2981 -3.6088 -15.5708 H 1 <0> 0.1358 56 H28 4.3405 -2.3138 -15.1080 H 1 <0> 0.1360 57 H29 5.4329 -2.4822 -12.9076 H 1 <0> 0.1309 58 H30 4.2142 -2.0651 -10.3083 H 1 <0> 0.4207 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 33 1 10 5 15 1 11 5 6 ar 12 6 7 ar 13 6 11 1 14 7 8 ar 15 7 34 1 16 8 9 1 17 9 10 1 18 10 35 1 19 10 36 1 20 10 37 1 21 11 12 2 22 11 13 1 23 13 14 1 24 13 15 1 25 13 16 1 26 15 38 1 27 15 39 1 28 16 17 1 29 16 40 1 30 16 41 1 31 17 22 1 32 17 18 1 33 17 42 1 34 18 19 1 35 18 43 1 36 18 44 1 37 19 20 1 38 19 45 1 39 19 46 1 40 20 21 1 41 20 23 1 42 20 58 1 43 21 22 1 44 21 47 1 45 21 48 1 46 22 49 1 47 22 50 1 48 23 24 1 49 23 51 1 50 23 52 1 51 24 29 ar 52 24 25 ar 53 25 26 ar 54 25 53 1 55 26 27 ar 56 26 54 1 57 27 28 ar 58 27 55 1 59 28 29 ar 60 28 56 1 61 29 57 1 @MOLECULE ZINC00596881 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3782 0.0096 C.ar 1 <0> -0.0794 2 C2 1.1706 2.0858 0.0021 C.ar 1 <0> -0.1068 3 C3 2.3780 1.4104 -0.0130 C.ar 1 <0> -0.0208 4 C4 2.3961 0.0270 -0.0206 C.ar 1 <0> -0.1105 5 C5 1.2082 -0.6795 -0.0130 C.ar 1 <0> -0.0901 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1009 7 C7 -1.2928 -0.7750 0.0107 C.3 1 <0> 0.0968 8 O1 -1.7154 -1.0114 -1.3338 O.3 1 <0> -0.3551 9 C8 -2.9406 -1.7395 -1.4384 C.3 1 <0> 0.1197 10 H1 -3.5665 -1.5238 -0.5725 H 1 <0> 0.0940 11 C9 -2.6400 -3.2388 -1.4897 C.3 1 <0> 0.0710 12 N1 -2.0453 -3.6614 -0.2192 N.pl3 1 <0> -0.4099 13 C10 -0.7116 -3.6750 0.0885 C.2 1 <0> 0.0266 14 C11 -0.6078 -4.1306 1.3515 C.2 1 <0> 0.0046 15 N2 -1.8444 -4.3881 1.8027 N.pl3 1 <0> -0.4724 16 C12 -2.7109 -4.1046 0.8690 C.cat 1 <0> 0.2872 17 C13 -3.6632 -1.3287 -2.6954 C.ar 1 <0> -0.1001 18 C14 -2.9524 -0.8197 -3.7662 C.ar 1 <0> -0.0568 19 C15 -3.6144 -0.4428 -4.9193 C.ar 1 <0> -0.1022 20 C16 -4.9894 -0.5752 -5.0028 C.ar 1 <0> -0.0091 21 C17 -5.7010 -1.0849 -3.9319 C.ar 1 <0> -0.0991 22 C18 -5.0372 -1.4665 -2.7796 C.ar 1 <0> -0.0136 23 Cl1 -5.9289 -2.1120 -1.4372 Cl 1 <0> -0.0556 24 Cl2 -5.8209 -0.1012 -6.4511 Cl 1 <0> -0.0353 25 Cl3 3.8696 2.2984 -0.0231 Cl 1 <0> -0.0518 26 H2 -0.9592 1.9053 0.0259 H 1 <0> 0.1348 27 H3 1.1558 3.1656 0.0076 H 1 <0> 0.1411 28 H4 3.3383 -0.5007 -0.0327 H 1 <0> 0.1400 29 H5 1.2222 -1.7594 -0.0193 H 1 <0> 0.1247 30 H6 -1.1447 -1.7283 0.5180 H 1 <0> 0.0524 31 H7 -2.0551 -0.1989 0.5352 H 1 <0> 0.0693 32 H8 -3.5655 -3.7893 -1.6585 H 1 <0> 0.1334 33 H9 -1.9429 -3.4420 -2.3026 H 1 <0> 0.1396 34 H10 0.1013 -3.3779 -0.5575 H 1 <0> 0.2229 35 H11 0.3102 -4.2651 1.9043 H 1 <0> 0.2272 36 H12 -3.7826 -4.2096 0.9518 H 1 <0> 0.2600 37 H13 -1.8793 -0.7161 -3.7015 H 1 <0> 0.1537 38 H14 -3.0587 -0.0445 -5.7553 H 1 <0> 0.1497 39 H15 -6.7741 -1.1884 -3.9966 H 1 <0> 0.1535 40 H16 -2.0608 -4.7279 2.6851 H 1 <0> 0.4672 @BOND 1 1 6 ar 2 1 2 ar 3 1 26 1 4 2 3 ar 5 2 27 1 6 3 4 ar 7 3 25 1 8 4 5 ar 9 4 28 1 10 5 6 ar 11 5 29 1 12 6 7 1 13 7 8 1 14 7 30 1 15 7 31 1 16 8 9 1 17 9 10 1 18 9 11 1 19 9 17 1 20 11 12 1 21 11 32 1 22 11 33 1 23 12 16 1 24 12 13 1 25 13 14 2 26 13 34 1 27 14 15 1 28 14 35 1 29 15 16 2 30 15 40 1 31 16 36 1 32 17 22 ar 33 17 18 ar 34 18 19 ar 35 18 37 1 36 19 20 ar 37 19 38 1 38 20 21 ar 39 20 24 1 40 21 22 ar 41 21 39 1 42 22 23 1 @MOLECULE ZINC01616230 26 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3038 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.1979 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5349 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> -0.5278 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6164 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> -0.8138 9 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.3138 10 H1 3.4169 3.1608 -0.1167 H 1 <0> 0.1181 11 C6 4.3526 1.8207 1.3197 C.3 1 <0> -0.0977 12 S1 6.0634 2.2195 0.7373 S.3 1 <0> -0.2839 13 C7 5.8103 1.7274 -1.0218 C.3 1 <0> 0.1661 14 H2 6.2625 0.7555 -1.2191 H 1 <0> 0.1317 15 O2 4.3783 1.6528 -1.1329 O.3 1 <0> -0.3675 16 C8 6.3777 2.7880 -1.9674 C.3 1 <0> 0.0745 17 O3 5.7409 4.0419 -1.7138 O.3 1 <0> -0.5589 18 H3 -0.9547 1.9414 0.0261 H 1 <0> 0.1584 19 H4 1.1700 3.1577 0.0075 H 1 <0> 0.1775 20 H5 -2.0255 -0.2412 0.0201 H 1 <0> 0.4157 21 H6 -1.1611 -1.6818 0.0041 H 1 <0> 0.4139 22 H7 4.0262 2.4997 2.1074 H 1 <0> 0.1295 23 H8 4.2639 0.7789 1.6276 H 1 <0> 0.1175 24 H9 7.4507 2.8855 -1.8022 H 1 <0> 0.0707 25 H10 6.1947 2.4898 -2.9997 H 1 <0> 0.0721 26 H11 6.0523 4.7625 -2.2785 H 1 <0> 0.3838 @BOND 1 1 7 1 2 1 2 2 3 1 18 1 4 2 3 1 5 2 19 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 20 1 13 8 21 1 14 9 10 1 15 9 15 1 16 9 11 1 17 11 12 1 18 11 22 1 19 11 23 1 20 12 13 1 21 13 14 1 22 13 15 1 23 13 16 1 24 16 17 1 25 16 24 1 26 16 25 1 27 17 26 1 @MOLECULE ZINC17175067 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0170 1.4058 0.0098 C.2 1 <0> -0.3174 2 C2 1.1585 2.0778 0.0022 C.2 1 <0> 0.2067 3 N1 2.3268 1.3767 -0.0128 N.am 1 <0> -0.5437 4 C3 2.3121 0.0311 -0.0199 C.2 1 <0> 0.6603 5 O1 3.3676 -0.5804 -0.0328 O.2 1 <0> -0.5442 6 N2 1.1640 -0.6440 -0.0125 N.2 1 <0> -0.6182 7 H1 -2.0255 -0.2412 0.0201 H 1 <0> 0.4152 8 C4 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5052 9 N3 -1.1774 -0.7119 0.0095 N.pl3 1 <0> -0.8156 10 C5 3.6056 2.0915 -0.0216 C.3 1 <0> 0.2913 11 H2 4.1643 1.8383 -0.9226 H 1 <0> 0.1190 12 C6 4.4273 1.7104 1.2286 C.3 1 <0> -0.1479 13 C7 5.0684 3.0674 1.6279 C.3 1 <0> -0.1492 14 C8 3.9433 4.0539 1.2256 C.3 1 <0> 0.0783 15 H3 3.1903 4.1100 2.0117 H 1 <0> 0.0844 16 O2 3.3730 3.5040 0.0251 O.3 1 <0> -0.3636 17 C9 4.5268 5.4412 0.9503 C.3 1 <0> 0.0786 18 O3 3.4647 6.3626 0.6953 O.3 1 <0> -0.5687 19 H4 -0.9547 1.9414 0.0261 H 1 <0> 0.1545 20 H5 1.1700 3.1577 0.0075 H 1 <0> 0.1803 21 H6 -1.1611 -1.6818 0.0041 H 1 <0> 0.4129 22 H7 3.7777 1.3399 2.0216 H 1 <0> 0.0832 23 H8 5.1945 0.9771 0.9798 H 1 <0> 0.1059 24 H9 5.2632 3.1096 2.6995 H 1 <0> 0.0955 25 H10 5.9780 3.2551 1.0574 H 1 <0> 0.0897 26 H11 5.0963 5.7745 1.8179 H 1 <0> 0.0654 27 H12 5.1830 5.3935 0.0813 H 1 <0> 0.0580 28 H13 3.7618 7.2645 0.5123 H 1 <0> 0.3841 @BOND 1 1 8 1 2 1 2 2 3 1 19 1 4 2 3 1 5 2 20 1 6 3 4 am 7 3 10 1 8 4 5 2 9 4 6 1 10 6 8 2 11 7 9 1 12 8 9 1 13 9 21 1 14 10 11 1 15 10 16 1 16 10 12 1 17 12 13 1 18 12 22 1 19 12 23 1 20 13 14 1 21 13 24 1 22 13 25 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 @MOLECULE ZINC18067894 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.2021 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3911 3 O1 0.0203 -0.6159 1.0487 O.2 1 <0> -0.4457 4 C3 -0.0001 -0.7330 -1.2765 C.ar 1 <0> -0.1191 5 C4 -0.0153 -0.0308 -2.4858 C.ar 1 <0> -0.0960 6 C5 -0.0168 -0.7210 -3.6795 C.ar 1 <0> -0.0308 7 C6 -0.0033 -2.1050 -3.6829 C.ar 1 <0> -0.6173 8 C7 0.0113 -2.8071 -2.4903 C.ar 1 <0> -0.0288 9 C8 0.0188 -2.1313 -1.2883 C.ar 1 <0> -0.0843 10 S1 -0.0053 -2.9777 -5.2136 S.o2 1 <0> 2.6621 11 O2 -0.5418 -4.2660 -4.9459 O.2 1 <0> -0.9711 12 O3 -0.5713 -2.1024 -6.1794 O.2 1 <0> -0.9716 13 N1 1.5760 -3.2047 -5.6498 N.2 1 <0> -1.0044 14 C9 1.8628 -3.8303 -6.7539 C.2 1 <0> 0.6956 15 N2 3.1743 -4.0186 -7.1157 N.pl3 1 <0> -0.6968 16 C10 3.4972 -4.7230 -8.3590 C.3 1 <0> 0.1244 17 C11 3.5041 -6.2315 -8.1035 C.3 1 <0> -0.1436 18 C12 3.8414 -6.9671 -9.4019 C.3 1 <0> -0.1192 19 C13 5.2217 -6.5269 -9.8938 C.3 1 <0> -0.1256 20 C14 5.2148 -5.0184 -10.1493 C.3 1 <0> -0.1175 21 C15 4.8775 -4.2827 -8.8508 C.3 1 <0> -0.1234 22 O4 0.8706 -4.2946 -7.5445 O.3 1 <0> -0.5016 23 H1 1.0042 1.8801 0.0026 H 1 <0> 0.1020 24 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0893 25 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0923 26 H4 -0.0262 1.0491 -2.4848 H 1 <0> 0.1456 27 H5 -0.0288 -0.1802 -4.6143 H 1 <0> 0.1480 28 H6 0.0214 -3.8870 -2.5011 H 1 <0> 0.1476 29 H7 0.0347 -2.6805 -0.3585 H 1 <0> 0.1449 30 H8 3.8867 -3.6852 -6.5480 H 1 <0> 0.4310 31 H9 2.7493 -4.4860 -9.1157 H 1 <0> 0.0878 32 H10 4.2521 -6.4684 -7.3468 H 1 <0> 0.0795 33 H11 2.5208 -6.5451 -7.7531 H 1 <0> 0.0696 34 H12 3.8463 -8.0418 -9.2199 H 1 <0> 0.0723 35 H13 3.0935 -6.7302 -10.1586 H 1 <0> 0.0671 36 H14 5.9697 -6.7638 -9.1371 H 1 <0> 0.0660 37 H15 5.4620 -7.0510 -10.8188 H 1 <0> 0.0685 38 H16 6.1982 -4.7047 -10.4996 H 1 <0> 0.0734 39 H17 4.4669 -4.7814 -10.9059 H 1 <0> 0.0678 40 H18 4.8726 -3.2080 -9.0328 H 1 <0> 0.0773 41 H19 5.6255 -4.5197 -8.0941 H 1 <0> 0.0775 42 H20 1.1813 -4.7449 -8.3419 H 1 <0> 0.4180 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 2 6 2 4 1 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 5 26 1 11 6 7 ar 12 6 27 1 13 7 8 ar 14 7 10 1 15 8 9 ar 16 8 28 1 17 9 29 1 18 10 11 2 19 10 12 2 20 10 13 1 21 13 14 2 22 14 15 1 23 14 22 1 24 15 16 1 25 15 30 1 26 16 21 1 27 16 17 1 28 16 31 1 29 17 18 1 30 17 32 1 31 17 33 1 32 18 19 1 33 18 34 1 34 18 35 1 35 19 20 1 36 19 36 1 37 19 37 1 38 20 21 1 39 20 38 1 40 20 39 1 41 21 40 1 42 21 41 1 43 22 42 1 @MOLECULE ZINC00057512 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1154 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0541 3 C3 0.0057 -0.6887 -1.1989 C.ar 1 <0> -0.1482 4 C4 0.0245 -2.0709 -1.2065 C.ar 1 <0> -0.0183 5 C5 0.0400 -2.7685 -0.0132 C.ar 1 <0> -0.6282 6 C6 0.0373 -2.0839 1.1877 C.ar 1 <0> -0.0182 7 C7 0.0229 -0.7016 1.1953 C.ar 1 <0> -0.1481 8 S1 0.0628 -4.5303 -0.0229 S.o2 1 <0> 2.6653 9 O1 -0.4759 -4.9503 1.2232 O.2 1 <0> -1.0132 10 O2 -0.4897 -4.9367 -1.2674 O.2 1 <0> -1.0133 11 N1 1.6509 -4.9994 -0.0343 N.2 1 <0> -1.0631 12 C8 1.9555 -6.2642 -0.0428 C.2 1 <0> 0.7026 13 O3 0.9762 -7.1949 -0.0424 O.3 1 <0> -0.7511 14 N2 3.2726 -6.6533 -0.0522 N.pl3 1 <0> -0.5687 15 N3 4.2627 -5.7123 -0.0526 N.3 1 <0> -0.2903 16 C9 4.9810 -5.7006 -1.3424 C.3 1 <0> 0.0550 17 C10 5.4853 -4.2998 -1.5836 C.3 1 <0> -0.1158 18 C11 6.9394 -4.1316 -1.1108 C.3 1 <0> -0.1157 19 C12 7.1952 -4.8445 0.2321 C.3 1 <0> -0.1197 20 C13 6.0629 -4.6618 1.2104 C.3 1 <0> -0.1123 21 C14 5.0816 -5.8463 1.0722 C.3 1 <0> 0.0636 22 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0719 23 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0661 24 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0661 25 H4 -0.0064 -0.1436 -2.1312 H 1 <0> 0.1239 26 H5 0.0266 -2.6057 -2.1448 H 1 <0> 0.1358 27 H6 0.0491 -2.6289 2.1200 H 1 <0> 0.1358 28 H7 0.0245 -0.1667 2.1335 H 1 <0> 0.1240 29 H8 3.4997 -7.5963 -0.0586 H 1 <0> 0.3751 30 H9 5.8219 -6.3929 -1.3019 H 1 <0> 0.0327 31 H10 4.3024 -5.9909 -2.1444 H 1 <0> 0.0767 32 H11 5.4304 -4.0807 -2.6500 H 1 <0> 0.0600 33 H12 4.8520 -3.5958 -1.0439 H 1 <0> 0.0859 34 H13 7.6078 -4.5462 -1.8653 H 1 <0> 0.0525 35 H14 7.1537 -3.0692 -0.9947 H 1 <0> 0.0572 36 H15 7.3308 -5.9098 0.0451 H 1 <0> 0.0545 37 H16 8.1094 -4.4473 0.6732 H 1 <0> 0.0545 38 H17 6.4591 -4.6330 2.2254 H 1 <0> 0.0654 39 H18 5.5415 -3.7293 0.9946 H 1 <0> 0.0810 40 H19 4.4558 -5.8950 1.9634 H 1 <0> 0.0758 41 H20 5.6513 -6.7718 0.9888 H 1 <0> 0.0122 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 25 1 9 4 5 ar 10 4 26 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 27 1 15 7 28 1 16 8 9 2 17 8 10 2 18 8 11 1 19 11 12 2 20 12 13 1 21 12 14 1 22 14 15 1 23 14 29 1 24 15 21 1 25 15 16 1 26 16 17 1 27 16 30 1 28 16 31 1 29 17 18 1 30 17 32 1 31 17 33 1 32 18 19 1 33 18 34 1 34 18 35 1 35 19 20 1 36 19 36 1 37 19 37 1 38 20 21 1 39 20 38 1 40 20 39 1 41 21 40 1 42 21 41 1 @MOLECULE ZINC00608205 33 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0013 1.5540 0.0149 C.3 1 <0> -0.1498 2 C2 0.0087 0.0240 0.0139 C.3 1 <0> -0.0544 3 C3 0.7037 -0.4743 -1.2269 C.2 1 <0> 0.0747 4 C4 2.0374 -0.7340 -1.3268 C.2 1 <0> -0.2231 5 C5 2.2519 -1.1942 -2.7135 C.ar 1 <0> -0.0957 6 C6 3.3654 -1.6063 -3.4381 C.ar 1 <0> -0.0678 7 C7 3.2197 -1.9832 -4.7561 C.ar 1 <0> -0.1331 8 C8 1.9701 -1.9517 -5.3565 C.ar 1 <0> -0.0979 9 C9 0.8599 -1.5449 -4.6477 C.ar 1 <0> -0.1064 10 C10 0.9871 -1.1613 -3.3181 C.ar 1 <0> 0.0500 11 O1 0.1025 -0.7332 -2.3937 O.3 1 <0> -0.1854 12 C11 3.0520 -0.5864 -0.2735 C.2 1 <0> 0.4838 13 O2 3.7030 0.4388 -0.1950 O.2 1 <0> -0.4766 14 C12 3.2812 -1.6817 0.6893 C.ar 1 <0> -0.3045 15 C13 2.6215 -2.9037 0.5304 C.ar 1 <0> 0.0258 16 C14 2.8384 -3.9238 1.4308 C.ar 1 <0> -0.2251 17 C15 3.7123 -3.7389 2.4965 C.ar 1 <0> 0.3304 18 C16 4.3701 -2.5244 2.6583 C.ar 1 <0> -0.2272 19 C17 4.1628 -1.5015 1.7588 C.ar 1 <0> 0.0328 20 Br1 5.5567 -2.2793 4.1101 Br 1 <0> -0.0777 21 O3 3.9234 -4.7462 3.3815 O.3 1 <0> -0.6374 22 Br2 1.9461 -5.5773 1.2173 Br 1 <0> -0.0788 23 H1 1.0271 1.9222 0.0003 H 1 <0> 0.0645 24 H2 -0.5270 1.9153 -0.8674 H 1 <0> 0.0583 25 H3 -0.5014 1.9144 0.9124 H 1 <0> 0.0696 26 H4 0.5370 -0.3373 0.8962 H 1 <0> 0.1036 27 H5 -1.0171 -0.3443 0.0285 H 1 <0> 0.0898 28 H6 4.3388 -1.6306 -2.9708 H 1 <0> 0.1283 29 H7 4.0814 -2.3036 -5.3229 H 1 <0> 0.1300 30 H8 1.8656 -2.2484 -6.3896 H 1 <0> 0.1338 31 H9 -0.1084 -1.5240 -5.1257 H 1 <0> 0.1308 32 H10 1.9424 -3.0479 -0.2969 H 1 <0> 0.1136 33 H11 4.6777 -0.5602 1.8823 H 1 <0> 0.1213 @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 11 1 9 3 4 2 10 4 5 1 11 4 12 1 12 5 10 ar 13 5 6 ar 14 6 7 ar 15 6 28 1 16 7 8 ar 17 7 29 1 18 8 9 ar 19 8 30 1 20 9 10 ar 21 9 31 1 22 10 11 1 23 12 13 2 24 12 14 1 25 14 19 ar 26 14 15 ar 27 15 16 ar 28 15 32 1 29 16 17 ar 30 16 22 1 31 17 18 ar 32 17 21 1 33 18 19 ar 34 18 20 1 35 19 33 1 @MOLECULE ZINC00608191 56 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.8938 2.1872 0.9692 C.3 1 <0> -0.1862 2 C2 -0.6166 0.6995 0.7440 C.3 1 <0> -0.0193 3 N1 0.3142 0.2138 1.7714 N.4 1 <0> -0.3796 4 C3 0.7003 -1.1706 1.4673 C.3 1 <0> -0.0340 5 C4 1.4900 -1.2038 0.1573 C.3 1 <0> 0.0813 6 N2 1.9806 -2.5632 -0.0828 N.pl3 1 <0> -0.4157 7 C5 3.1145 -3.1038 0.4043 C.2 1 <0> 0.3089 8 N3 3.2317 -4.3374 -0.0165 N.2 1 <0> -0.4767 9 C6 2.1892 -4.6528 -0.7893 C.2 1 <0> 0.3433 10 C7 1.3657 -3.5353 -0.8462 C.2 1 <0> -0.1627 11 C8 0.1745 -3.5965 -1.6008 C.2 1 <0> 0.6004 12 O1 -0.5623 -2.6291 -1.6685 O.2 1 <0> -0.5267 13 N4 -0.1383 -4.7392 -2.2467 N.am 1 <0> -0.5480 14 C9 0.6662 -5.8140 -2.1807 C.2 1 <0> 0.7035 15 O2 0.3523 -6.8267 -2.7761 O.2 1 <0> -0.5148 16 N5 1.8149 -5.7950 -1.4784 N.am 1 <0> -0.5091 17 C10 2.6627 -6.9888 -1.4307 C.3 1 <0> 0.0839 18 C11 -1.3734 -4.8096 -3.0314 C.3 1 <0> 0.0811 19 C12 4.0994 -2.3949 1.2979 C.3 1 <0> -0.0009 20 C13 5.1116 -1.6666 0.4517 C.ar 1 <0> -0.1034 21 C14 6.2102 -2.3418 -0.0463 C.ar 1 <0> -0.0939 22 C15 7.1386 -1.6738 -0.8225 C.ar 1 <0> -0.1105 23 C16 6.9683 -0.3306 -1.1012 C.ar 1 <0> -0.1062 24 C17 5.8692 0.3445 -0.6040 C.ar 1 <0> -0.1165 25 C18 4.9385 -0.3246 0.1687 C.ar 1 <0> -0.1202 26 C19 -0.3389 0.2624 3.0863 C.3 1 <0> -0.0094 27 C20 0.6753 -0.0993 4.1732 C.3 1 <0> 0.0442 28 O3 1.7170 0.8786 4.1973 O.3 1 <0> -0.5787 29 H1 0.0503 2.7303 1.0118 H 1 <0> 0.0820 30 H2 -1.4980 2.5726 0.1479 H 1 <0> 0.1092 31 H3 -1.4312 2.3185 1.9084 H 1 <0> 0.0820 32 H4 -1.5511 0.1420 0.8077 H 1 <0> 0.1353 33 H5 -0.1753 0.5574 -0.2425 H 1 <0> 0.1324 34 H6 1.3196 -1.5608 2.2750 H 1 <0> 0.1373 35 H7 -0.1953 -1.7839 1.3674 H 1 <0> 0.1433 36 H8 0.8422 -0.9008 -0.6652 H 1 <0> 0.1322 37 H9 2.3354 -0.5192 0.2253 H 1 <0> 0.1179 38 H10 2.3605 -7.6158 -0.5919 H 1 <0> 0.0784 39 H11 2.5550 -7.5483 -2.3599 H 1 <0> 0.0988 40 H12 3.7035 -6.6905 -1.3048 H 1 <0> 0.0952 41 H13 -1.1713 -4.4971 -4.0559 H 1 <0> 0.0810 42 H14 -1.7464 -5.8338 -3.0308 H 1 <0> 0.1006 43 H15 -2.1215 -4.1503 -2.5913 H 1 <0> 0.0962 44 H16 3.5696 -1.6795 1.9270 H 1 <0> 0.0913 45 H17 4.6094 -3.1242 1.9272 H 1 <0> 0.1259 46 H18 6.3433 -3.3913 0.1714 H 1 <0> 0.1315 47 H19 7.9973 -2.2012 -1.2110 H 1 <0> 0.1303 48 H20 7.6940 0.1915 -1.7070 H 1 <0> 0.1287 49 H21 5.7362 1.3940 -0.8214 H 1 <0> 0.1266 50 H22 4.0778 0.2019 0.5541 H 1 <0> 0.1111 51 H23 -0.7205 1.2676 3.2655 H 1 <0> 0.1461 52 H24 -1.1645 -0.4489 3.1085 H 1 <0> 0.1445 53 H25 0.1766 -0.1229 5.1422 H 1 <0> 0.0986 54 H26 1.1020 -1.0795 3.9603 H 1 <0> 0.0694 55 H27 2.4356 0.6728 4.8107 H 1 <0> 0.4098 56 H28 1.1371 0.7976 1.7828 H 1 <0> 0.4302 @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 26 1 10 3 56 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 10 1 18 6 7 1 19 7 8 2 20 7 19 1 21 8 9 1 22 9 16 1 23 9 10 2 24 10 11 1 25 11 12 2 26 11 13 am 27 13 14 am 28 13 18 1 29 14 15 2 30 14 16 am 31 16 17 1 32 17 38 1 33 17 39 1 34 17 40 1 35 18 41 1 36 18 42 1 37 18 43 1 38 19 20 1 39 19 44 1 40 19 45 1 41 20 25 ar 42 20 21 ar 43 21 22 ar 44 21 46 1 45 22 23 ar 46 22 47 1 47 23 24 ar 48 23 48 1 49 24 25 ar 50 24 49 1 51 25 50 1 52 26 27 1 53 26 51 1 54 26 52 1 55 27 28 1 56 27 53 1 57 27 54 1 58 28 55 1 @MOLECULE ZINC00608101 37 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3792 0.0096 C.ar 1 <0> -0.1022 2 C2 1.1708 2.0869 0.0021 C.ar 1 <0> -0.0574 3 C3 2.3773 1.4131 -0.0135 C.ar 1 <0> -0.0993 4 C4 2.3974 0.0294 -0.0212 C.ar 1 <0> -0.0134 5 C5 1.2096 -0.6792 -0.0132 C.ar 1 <0> -0.0985 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0092 7 Cl1 -1.4893 -0.8926 0.0121 Cl 1 <0> -0.0352 8 Cl2 3.9130 -0.8168 -0.0414 Cl 1 <0> -0.0549 9 C7 3.6714 2.1853 -0.0227 C.3 1 <0> 0.1207 10 H1 4.4207 1.6456 0.5564 H 1 <0> 0.0945 11 C8 4.1592 2.3459 -1.4640 C.3 1 <0> 0.0719 12 N1 5.4746 2.9910 -1.4653 N.pl3 1 <0> -0.4112 13 C9 5.7191 4.3369 -1.5139 C.2 1 <0> 0.0326 14 C10 7.0569 4.4907 -1.4946 C.2 1 <0> 0.0038 15 N2 7.6139 3.2720 -1.4358 N.pl3 1 <0> -0.4720 16 C11 6.6721 2.3690 -1.4129 C.cat 1 <0> 0.2853 17 O1 3.4606 3.4751 0.5553 O.3 1 <0> -0.3561 18 C12 4.6108 4.0135 1.2103 C.3 1 <0> 0.1116 19 C13 4.2765 5.3681 1.7798 C.2 1 <0> -0.1111 20 C14 3.0088 5.8995 1.6296 C.2 1 <0> -0.1434 21 C15 2.7412 7.1199 2.1542 C.2 1 <0> -0.1551 22 S1 4.3079 7.5582 2.8894 S.3 1 <0> 0.1267 23 C16 5.2130 6.0827 2.4525 C.2 1 <0> -0.1319 24 Cl3 6.8638 5.6705 2.7971 Cl 1 <0> 0.0182 25 H2 -0.9592 1.9062 0.0260 H 1 <0> 0.1498 26 H3 1.1557 3.1667 0.0080 H 1 <0> 0.1528 27 H4 1.2248 -1.7590 -0.0191 H 1 <0> 0.1536 28 H5 4.2350 1.3651 -1.9333 H 1 <0> 0.1335 29 H6 3.4522 2.9613 -2.0204 H 1 <0> 0.1398 30 H7 4.9812 5.1241 -1.5594 H 1 <0> 0.2239 31 H8 7.5881 5.4307 -1.5217 H 1 <0> 0.2262 32 H9 6.8251 1.3010 -1.3629 H 1 <0> 0.2597 33 H10 4.9159 3.3458 2.0161 H 1 <0> 0.0728 34 H11 5.4250 4.1120 0.4923 H 1 <0> 0.0578 35 H12 2.2434 5.3501 1.1017 H 1 <0> 0.1511 36 H13 1.8193 7.6820 2.1326 H 1 <0> 0.1980 37 H14 8.5665 3.0907 -1.4106 H 1 <0> 0.4667 @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 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 27 1 12 6 7 1 13 9 10 1 14 9 11 1 15 9 17 1 16 11 12 1 17 11 28 1 18 11 29 1 19 12 16 1 20 12 13 1 21 13 14 2 22 13 30 1 23 14 15 1 24 14 31 1 25 15 16 2 26 15 37 1 27 16 32 1 28 17 18 1 29 18 19 1 30 18 33 1 31 18 34 1 32 19 23 2 33 19 20 1 34 20 21 2 35 20 35 1 36 21 22 1 37 21 36 1 38 22 23 1 39 23 24 1 @MOLECULE ZINC00607971 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3792 0.0096 C.ar 1 <0> -0.1007 2 C2 1.1708 2.0869 0.0021 C.ar 1 <0> -0.0710 3 C3 2.3773 1.4131 -0.0135 C.ar 1 <0> -0.0906 4 C4 2.3974 0.0294 -0.0212 C.ar 1 <0> -0.0206 5 C5 1.2096 -0.6792 -0.0132 C.ar 1 <0> -0.0973 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0177 7 Cl1 -1.4893 -0.8926 0.0121 Cl 1 <0> -0.0399 8 Cl2 3.9130 -0.8168 -0.0414 Cl 1 <0> -0.0570 9 C7 3.6714 2.1853 -0.0227 C.3 1 <0> 0.0967 10 O1 3.3901 3.5863 -0.0128 O.3 1 <0> -0.3585 11 C8 4.5556 4.4132 -0.0205 C.3 1 <0> 0.1220 12 H1 5.3616 3.9002 -0.5451 H 1 <0> 0.0957 13 C9 4.9861 4.7010 1.4192 C.3 1 <0> 0.0716 14 N1 5.4009 3.4525 2.0638 N.pl3 1 <0> -0.4117 15 C10 4.5959 2.5906 2.7585 C.2 1 <0> 0.0302 16 C11 5.3789 1.5784 3.1778 C.2 1 <0> 0.0054 17 N2 6.6280 1.8158 2.7507 N.pl3 1 <0> -0.4718 18 C12 6.6478 2.9340 2.0784 C.cat 1 <0> 0.2862 19 C13 4.2462 5.7110 -0.7212 C.ar 1 <0> -0.1000 20 C14 2.9457 6.1775 -0.7692 C.ar 1 <0> -0.0580 21 C15 2.6612 7.3675 -1.4116 C.ar 1 <0> -0.1019 22 C16 3.6781 8.0931 -2.0070 C.ar 1 <0> -0.0089 23 C17 4.9794 7.6271 -1.9589 C.ar 1 <0> -0.0983 24 C18 5.2644 6.4381 -1.3114 C.ar 1 <0> -0.0131 25 Cl3 6.8983 5.8554 -1.2454 Cl 1 <0> -0.0545 26 Cl4 3.3204 9.5877 -2.8144 Cl 1 <0> -0.0347 27 H2 -0.9592 1.9062 0.0260 H 1 <0> 0.1470 28 H3 1.1557 3.1667 0.0080 H 1 <0> 0.1515 29 H4 1.2248 -1.7590 -0.0191 H 1 <0> 0.1506 30 H5 4.2557 1.9258 0.8601 H 1 <0> 0.0625 31 H6 4.2377 1.9347 -0.9198 H 1 <0> 0.0786 32 H7 5.8203 5.4026 1.4156 H 1 <0> 0.1341 33 H8 4.1501 5.1334 1.9689 H 1 <0> 0.1404 34 H9 3.5364 2.7013 2.9365 H 1 <0> 0.2241 35 H10 5.0575 0.7251 3.7566 H 1 <0> 0.2262 36 H11 7.5177 3.3735 1.6130 H 1 <0> 0.2599 37 H12 2.1518 5.6116 -0.3047 H 1 <0> 0.1528 38 H13 1.6450 7.7312 -1.4494 H 1 <0> 0.1501 39 H14 5.7734 8.1930 -2.4234 H 1 <0> 0.1537 40 H15 7.3950 1.2444 2.9128 H 1 <0> 0.4669 @BOND 1 1 6 ar 2 1 2 ar 3 1 27 1 4 2 3 ar 5 2 28 1 6 3 4 ar 7 3 9 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 29 1 12 6 7 1 13 9 10 1 14 9 30 1 15 9 31 1 16 10 11 1 17 11 12 1 18 11 13 1 19 11 19 1 20 13 14 1 21 13 32 1 22 13 33 1 23 14 18 1 24 14 15 1 25 15 16 2 26 15 34 1 27 16 17 1 28 16 35 1 29 17 18 2 30 17 40 1 31 18 36 1 32 19 24 ar 33 19 20 ar 34 20 21 ar 35 20 37 1 36 21 22 ar 37 21 38 1 38 22 23 ar 39 22 26 1 40 23 24 ar 41 23 39 1 42 24 25 1 @MOLECULE ZINC00607900 53 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4654 -0.0018 C.3 1 <0> -0.0651 2 N1 0.0025 -0.0035 0.0001 N.4 1 <0> -0.3726 3 C2 0.7184 -0.4821 1.1902 C.3 1 <0> 0.0370 4 C3 2.1640 -0.0640 1.1087 C.ar 1 <0> -0.1901 5 C4 3.0941 -0.8931 0.4951 C.ar 1 <0> 0.1991 6 C5 4.4254 -0.5043 0.4221 C.ar 1 <0> -0.1219 7 C6 4.8211 0.7052 0.9594 C.ar 1 <0> -0.0441 8 C7 3.8937 1.5290 1.5697 C.ar 1 <0> -0.1186 9 C8 2.5648 1.1475 1.6394 C.ar 1 <0> 0.0041 10 Cl1 1.4022 2.1885 2.3998 Cl 1 <0> -0.0458 11 N2 2.6910 -2.1173 -0.0476 N.am 1 <0> -0.6786 12 C9 3.5808 -3.1207 -0.1816 C.2 1 <0> 0.5676 13 O1 4.7066 -2.9979 0.2603 O.2 1 <0> -0.4885 14 C10 3.1877 -4.3706 -0.8658 C.ar 1 <0> -0.1498 15 C11 1.8975 -4.5128 -1.3794 C.ar 1 <0> -0.0902 16 C12 1.5371 -5.6819 -2.0168 C.ar 1 <0> -0.1241 17 C13 2.4512 -6.7123 -2.1476 C.ar 1 <0> -0.0783 18 C14 3.7317 -6.5779 -1.6408 C.ar 1 <0> -0.1187 19 C15 4.1068 -5.4118 -1.0062 C.ar 1 <0> -0.0488 20 C16 -1.3756 -0.5118 0.0203 C.3 1 <0> -0.0374 21 C17 -2.0729 -0.1240 -1.2582 C.2 1 <0> 0.5039 22 O2 -1.4802 0.5129 -2.1030 O.2 1 <0> -0.5231 23 N3 -3.3552 -0.4852 -1.4627 N.am 1 <0> -0.5899 24 C18 -4.0967 -1.2528 -0.4497 C.3 1 <0> 0.0586 25 C19 -5.4318 -0.5459 -0.1890 C.3 1 <0> 0.0443 26 O3 -6.0994 -0.3269 -1.4340 O.3 1 <0> -0.3685 27 C20 -5.3922 0.5288 -2.3348 C.3 1 <0> 0.0449 28 C21 -4.0569 -0.1182 -2.7030 C.3 1 <0> 0.0729 29 H1 1.0053 1.8425 -0.0168 H 1 <0> 0.1265 30 H2 -0.5485 1.8205 -0.8848 H 1 <0> 0.1431 31 H3 -0.5233 1.8230 0.8949 H 1 <0> 0.1223 32 H4 0.2658 -0.0524 2.0838 H 1 <0> 0.1497 33 H5 0.6568 -1.5693 1.2385 H 1 <0> 0.1379 34 H6 5.1508 -1.1473 -0.0541 H 1 <0> 0.1651 35 H7 5.8564 1.0075 0.9030 H 1 <0> 0.1533 36 H8 4.2058 2.4739 1.9893 H 1 <0> 0.1513 37 H9 1.7710 -2.2442 -0.3277 H 1 <0> 0.4009 38 H10 1.1829 -3.7094 -1.2777 H 1 <0> 0.1134 39 H11 0.5391 -5.7933 -2.4143 H 1 <0> 0.1336 40 H12 2.1639 -7.6257 -2.6472 H 1 <0> 0.1360 41 H13 4.4404 -7.3860 -1.7462 H 1 <0> 0.1394 42 H14 5.1080 -5.3063 -0.6153 H 1 <0> 0.1421 43 H15 -1.3611 -1.5979 0.1113 H 1 <0> 0.1611 44 H16 -1.9085 -0.0832 0.8692 H 1 <0> 0.1636 45 H17 -4.2814 -2.2624 -0.8166 H 1 <0> 0.0989 46 H18 -3.5185 -1.2972 0.4733 H 1 <0> 0.0944 47 H19 -6.0543 -1.1689 0.4533 H 1 <0> 0.1183 48 H20 -5.2477 0.4114 0.2987 H 1 <0> 0.0611 49 H21 -5.9862 0.6790 -3.2363 H 1 <0> 0.1196 50 H22 -5.2080 1.4900 -1.8549 H 1 <0> 0.0611 51 H23 -3.4523 0.5884 -3.2715 H 1 <0> 0.1113 52 H24 -4.2375 -1.0116 -3.3007 H 1 <0> 0.0927 53 H25 0.4709 -0.3346 -0.8300 H 1 <0> 0.4255 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 20 1 7 2 53 1 8 3 4 1 9 3 32 1 10 3 33 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 11 1 15 6 7 ar 16 6 34 1 17 7 8 ar 18 7 35 1 19 8 9 ar 20 8 36 1 21 9 10 1 22 11 12 am 23 11 37 1 24 12 13 2 25 12 14 1 26 14 19 ar 27 14 15 ar 28 15 16 ar 29 15 38 1 30 16 17 ar 31 16 39 1 32 17 18 ar 33 17 40 1 34 18 19 ar 35 18 41 1 36 19 42 1 37 20 21 1 38 20 43 1 39 20 44 1 40 21 22 2 41 21 23 am 42 23 28 1 43 23 24 1 44 24 25 1 45 24 45 1 46 24 46 1 47 25 26 1 48 25 47 1 49 25 48 1 50 26 27 1 51 27 28 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 @MOLECULE ZINC19203912 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.4437 -4.9771 0.0368 C.ar 1 <0> -0.0771 2 C2 4.3861 -4.5771 0.9651 C.ar 1 <0> -0.1269 3 C3 4.2792 -3.3364 1.5664 C.ar 1 <0> -0.0516 4 C4 3.2267 -2.4926 1.2411 C.ar 1 <0> -0.1551 5 C5 2.2729 -2.8934 0.3097 C.ar 1 <0> 0.1852 6 C6 2.3926 -4.1422 -0.2915 C.ar 1 <0> -0.1628 7 N1 1.1945 -2.0826 -0.0347 N.pl3 1 <0> -0.5629 8 C7 1.1709 -0.6955 0.0853 C.ar 1 <0> 0.1857 9 C8 0.3025 0.0332 -0.7210 C.ar 1 <0> -0.1188 10 C9 0.2496 1.4106 -0.6236 C.ar 1 <0> -0.1465 11 C10 1.0603 2.0760 0.2765 C.ar 1 <0> -0.0780 12 C11 1.9293 1.3621 1.0812 C.ar 1 <0> -0.0563 13 C12 1.9888 -0.0211 0.9875 C.ar 1 <0> -0.1199 14 S1 3.1095 -0.9136 2.0128 S.3 1 <0> 0.0509 15 C13 -0.6948 2.1899 -1.5021 C.3 1 <0> 0.5116 16 F1 -1.9265 2.3299 -0.8537 F 1 <0> -0.1708 17 F2 -0.1562 3.4554 -1.7584 F 1 <0> -0.1684 18 F3 -0.8783 1.5079 -2.7097 F 1 <0> -0.1835 19 C14 -0.0045 -2.7378 -0.5632 C.3 1 <0> 0.1189 20 C15 0.1003 -2.8415 -2.0861 C.3 1 <0> -0.1867 21 C16 -1.1519 -3.5258 -2.6381 C.3 1 <0> -0.0069 22 N2 -1.0512 -3.6254 -4.1003 N.4 1 <0> -0.3853 23 C17 -1.0537 -2.2775 -4.6839 C.3 1 <0> -0.0077 24 C18 -0.9298 -2.3801 -6.2057 C.3 1 <0> 0.0276 25 N3 -2.0555 -3.1635 -6.7342 N.3 1 <0> -0.5292 26 C19 -2.0806 -4.5075 -6.1400 C.3 1 <0> 0.0210 27 C20 -2.1949 -4.3874 -4.6187 C.3 1 <0> -0.0006 28 C21 -2.0033 -3.2371 -8.2004 C.3 1 <0> 0.0537 29 C22 -3.3078 -3.8378 -8.7277 C.3 1 <0> 0.0765 30 O1 -4.3924 -2.9556 -8.4318 O.3 1 <0> -0.5623 31 H1 3.5314 -5.9436 -0.4370 H 1 <0> 0.1336 32 H2 5.2052 -5.2329 1.2209 H 1 <0> 0.1378 33 H3 5.0162 -3.0236 2.2912 H 1 <0> 0.1394 34 H4 1.6604 -4.4608 -1.0187 H 1 <0> 0.1253 35 H5 -0.3339 -0.4802 -1.4266 H 1 <0> 0.1363 36 H6 1.0153 3.1525 0.3512 H 1 <0> 0.1503 37 H7 2.5627 1.8822 1.7845 H 1 <0> 0.1518 38 H8 -0.0908 -3.7369 -0.1361 H 1 <0> 0.1000 39 H9 -0.8850 -2.1522 -0.2987 H 1 <0> 0.0969 40 H10 0.1866 -1.8424 -2.5133 H 1 <0> 0.0961 41 H11 0.9808 -3.4271 -2.3506 H 1 <0> 0.0983 42 H12 -1.2382 -4.5248 -2.2109 H 1 <0> 0.1366 43 H13 -2.0324 -2.9402 -2.3736 H 1 <0> 0.1359 44 H14 -1.9853 -1.7726 -4.4284 H 1 <0> 0.1410 45 H15 -0.2120 -1.7088 -4.2884 H 1 <0> 0.1346 46 H16 -0.9466 -1.3806 -6.6402 H 1 <0> 0.1248 47 H17 0.0081 -2.8727 -6.4619 H 1 <0> 0.0594 48 H18 -2.9369 -5.0601 -6.5265 H 1 <0> 0.1240 49 H19 -1.1616 -5.0352 -6.3950 H 1 <0> 0.0595 50 H20 -2.1994 -5.3829 -4.1749 H 1 <0> 0.1362 51 H21 -3.1207 -3.8717 -4.3635 H 1 <0> 0.1397 52 H22 -1.8729 -2.2354 -8.6100 H 1 <0> 0.0976 53 H23 -1.1655 -3.8653 -8.5031 H 1 <0> 0.0611 54 H24 -3.2348 -3.9748 -9.8066 H 1 <0> 0.0597 55 H25 -3.4830 -4.8019 -8.2501 H 1 <0> 0.0455 56 H26 -5.2528 -3.2736 -8.7380 H 1 <0> 0.3848 57 H27 -0.1938 -4.0966 -4.3468 H 1 <0> 0.4201 @BOND 1 1 6 ar 2 1 2 ar 3 1 31 1 4 2 3 ar 5 2 32 1 6 3 4 ar 7 3 33 1 8 4 14 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 34 1 13 7 8 1 14 7 19 1 15 8 13 ar 16 8 9 ar 17 9 10 ar 18 9 35 1 19 10 11 ar 20 10 15 1 21 11 12 ar 22 11 36 1 23 12 13 ar 24 12 37 1 25 13 14 1 26 15 16 1 27 15 17 1 28 15 18 1 29 19 20 1 30 19 38 1 31 19 39 1 32 20 21 1 33 20 40 1 34 20 41 1 35 21 22 1 36 21 42 1 37 21 43 1 38 22 27 1 39 22 23 1 40 22 57 1 41 23 24 1 42 23 44 1 43 23 45 1 44 24 25 1 45 24 46 1 46 24 47 1 47 25 26 1 48 25 28 1 49 26 27 1 50 26 48 1 51 26 49 1 52 27 50 1 53 27 51 1 54 28 29 1 55 28 52 1 56 28 53 1 57 29 30 1 58 29 54 1 59 29 55 1 60 30 56 1 @MOLECULE ZINC04212603 70 73 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.2469 1.0400 1.0747 C.3 1 <0> -0.1479 2 C2 0.9871 -0.4464 0.8213 C.3 1 <0> -0.0852 3 H1 1.7807 -0.8643 0.2019 H 1 <0> 0.0901 4 C3 -0.3883 -0.6360 0.1252 C.3 1 <0> -0.1091 5 C4 -1.3298 -0.9259 1.2994 C.3 1 <0> -0.0852 6 H2 -1.5491 -0.0082 1.8451 H 1 <0> 0.0917 7 C5 -2.6162 -1.6521 0.9507 C.3 1 <0> -0.0770 8 H3 -2.3836 -2.5999 0.4654 H 1 <0> 0.1177 9 C6 -3.4634 -0.7873 0.0151 C.3 1 <0> -0.1450 10 C7 -4.7423 -1.5397 -0.3661 C.3 1 <0> 0.1264 11 H4 -4.4879 -2.4297 -0.9418 H 1 <0> 0.1057 12 C8 -5.4519 -1.9426 0.9130 C.2 1 <0> -0.0765 13 C9 -6.7338 -1.6382 1.0599 C.2 1 <0> -0.1923 14 C10 -7.4504 -1.9944 2.2943 C.2 1 <0> 0.4086 15 O1 -8.6364 -1.7517 2.4175 O.2 1 <0> -0.4472 16 C11 -6.6999 -2.6519 3.3775 C.2 1 <0> -0.2042 17 C12 -5.4221 -2.9522 3.2064 C.2 1 <0> -0.0681 18 C13 -4.6603 -2.6747 1.9560 C.3 1 <0> -0.0006 19 C14 -3.3689 -1.9132 2.2652 C.3 1 <0> 0.0577 20 C15 -2.5183 -2.7040 3.2545 C.3 1 <0> 0.1120 21 H5 -3.0543 -2.7832 4.2003 H 1 <0> 0.0745 22 C16 -1.1604 -2.0284 3.5029 C.3 1 <0> -0.1425 23 C17 -0.4655 -1.8794 2.1676 C.3 1 <0> -0.0480 24 C18 0.9058 -1.2089 2.1672 C.3 1 <0> -0.1182 25 H6 0.9859 -0.5120 3.0015 H 1 <0> 0.1026 26 C19 1.9957 -2.2467 2.2460 C.2 1 <0> 0.3687 27 O2 2.4842 -2.6873 1.2333 O.2 1 <0> -0.4183 28 C20 2.4759 -2.7347 3.5885 C.3 1 <0> 0.0122 29 O3 3.5049 -3.7084 3.4012 O.3 1 <0> -0.3305 30 C21 4.0435 -4.2462 4.5068 C.2 1 <0> 0.4695 31 O4 3.6541 -3.9017 5.5975 O.2 1 <0> -0.5029 32 C22 5.1337 -5.2798 4.3877 C.3 1 <0> -0.0547 33 C23 5.5685 -5.7258 5.7852 C.3 1 <0> -0.1354 34 C24 4.6092 -6.4867 3.6073 C.3 1 <0> -0.1438 35 C25 6.3303 -4.6761 3.6498 C.3 1 <0> -0.1447 36 C26 -0.3754 -3.2521 1.4979 C.3 1 <0> -0.1698 37 O5 -2.2963 -4.0160 2.7336 O.3 1 <0> -0.5422 38 Cl1 -3.8057 -0.3361 3.0220 Cl 1 <0> -0.1479 39 C27 -4.2320 -4.0175 1.3608 C.3 1 <0> -0.1419 40 F1 -5.5716 -0.7073 -1.1253 F 1 <0> -0.1966 41 H7 2.1957 1.1590 1.5979 H 1 <0> 0.0549 42 H8 1.2882 1.5691 0.1226 H 1 <0> 0.0615 43 H9 0.4419 1.4508 1.6841 H 1 <0> 0.0582 44 H10 -0.6872 0.2751 -0.3929 H 1 <0> 0.0744 45 H11 -0.3590 -1.4806 -0.5632 H 1 <0> 0.0741 46 H12 -3.7264 0.1425 0.5195 H 1 <0> 0.0911 47 H13 -2.8931 -0.5617 -0.8859 H 1 <0> 0.0934 48 H14 -7.2564 -1.1241 0.2668 H 1 <0> 0.1474 49 H15 -7.1910 -2.8882 4.3099 H 1 <0> 0.1431 50 H16 -4.8994 -3.4274 4.0233 H 1 <0> 0.1303 51 H17 -1.3112 -1.0420 3.9417 H 1 <0> 0.0866 52 H18 -0.5559 -2.6437 4.1693 H 1 <0> 0.0772 53 H19 2.8702 -1.8948 4.1606 H 1 <0> 0.1002 54 H20 1.6441 -3.1847 4.1303 H 1 <0> 0.0991 55 H21 4.7160 -6.1559 6.3110 H 1 <0> 0.0651 56 H22 6.3570 -6.4734 5.6991 H 1 <0> 0.0732 57 H23 5.9421 -4.8659 6.3412 H 1 <0> 0.0653 58 H24 4.2995 -6.1690 2.6117 H 1 <0> 0.0718 59 H25 5.3978 -7.2343 3.5212 H 1 <0> 0.0753 60 H26 3.7567 -6.9168 4.1331 H 1 <0> 0.0607 61 H27 6.7040 -3.8162 4.2058 H 1 <0> 0.0611 62 H28 7.1189 -5.4237 3.5637 H 1 <0> 0.0755 63 H29 6.0206 -4.3584 2.6542 H 1 <0> 0.0719 64 H30 0.2631 -3.1853 0.6170 H 1 <0> 0.0581 65 H31 0.0473 -3.9715 2.1993 H 1 <0> 0.0498 66 H32 -1.3722 -3.5774 1.2004 H 1 <0> 0.1048 67 H33 -1.7615 -4.5816 3.3074 H 1 <0> 0.3785 68 H34 -3.3774 -3.8666 0.7014 H 1 <0> 0.0773 69 H35 -3.9548 -4.6994 2.1647 H 1 <0> 0.1012 70 H36 -5.0589 -4.4433 0.7923 H 1 <0> 0.0570 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 2 24 1 7 2 4 1 8 4 5 1 9 4 44 1 10 4 45 1 11 5 6 1 12 5 23 1 13 5 7 1 14 7 8 1 15 7 19 1 16 7 9 1 17 9 10 1 18 9 46 1 19 9 47 1 20 10 11 1 21 10 12 1 22 10 40 1 23 12 18 1 24 12 13 2 25 13 14 1 26 13 48 1 27 14 15 2 28 14 16 1 29 16 17 2 30 16 49 1 31 17 18 1 32 17 50 1 33 18 19 1 34 18 39 1 35 19 20 1 36 19 38 1 37 20 21 1 38 20 22 1 39 20 37 1 40 22 23 1 41 22 51 1 42 22 52 1 43 23 24 1 44 23 36 1 45 24 25 1 46 24 26 1 47 26 27 2 48 26 28 1 49 28 29 1 50 28 53 1 51 28 54 1 52 29 30 1 53 30 31 2 54 30 32 1 55 32 33 1 56 32 34 1 57 32 35 1 58 33 55 1 59 33 56 1 60 33 57 1 61 34 58 1 62 34 59 1 63 34 60 1 64 35 61 1 65 35 62 1 66 35 63 1 67 36 64 1 68 36 65 1 69 36 66 1 70 37 67 1 71 39 68 1 72 39 69 1 73 39 70 1 @MOLECULE ZINC03776875 12 11 0 0 0 SMALL USER_CHARGES (2S)-2-(difluoromethoxy)-1,1,1,2-tetrafluoro-ethane @ATOM 1 C1 -0.7330 1.8882 1.2685 C.3 1 <0> 0.2099 2 H1 -1.7556 1.5109 1.2763 H 1 <0> 0.1442 3 C2 -0.0169 1.3948 0.0097 C.3 1 <0> 0.4551 4 F1 0.0021 -0.0041 0.0020 F 1 <0> -0.1584 5 F2 1.2956 1.8790 -0.0002 F 1 <0> -0.1603 6 F3 -0.6935 1.8582 -1.1237 F 1 <0> -0.1581 7 O1 -0.0419 1.4148 2.4262 O.3 1 <0> -0.3769 8 C3 -0.6321 1.8217 3.6624 C.3 1 <0> 0.4120 9 F4 -0.6484 3.2188 3.7338 F 1 <0> -0.1898 10 F5 -1.9419 1.3357 3.7361 F 1 <0> -0.1980 11 F6 -0.7520 3.2871 1.2762 F 1 <0> -0.1687 12 H2 -0.0491 1.4222 4.4922 H 1 <0> 0.1890 @BOND 1 1 2 1 2 1 3 1 3 1 7 1 4 1 11 1 5 3 4 1 6 3 5 1 7 3 6 1 8 7 8 1 9 8 9 1 10 8 10 1 11 8 12 1 @MOLECULE ZINC00601314 54 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.0928 -0.3822 2.1940 C.3 1 <0> -0.1897 2 C2 -0.7877 -1.8068 1.7266 C.3 1 <0> -0.0082 3 N1 -0.1328 -1.7612 0.4124 N.4 1 <0> -0.2601 4 C3 -1.0201 -1.1006 -0.5522 C.3 1 <0> -0.0158 5 C4 -0.3109 -0.9780 -1.9025 C.3 1 <0> -0.1416 6 C5 0.0495 -2.3763 -2.4125 C.3 1 <0> -0.1566 7 C6 0.9140 -3.0839 -1.3650 C.3 1 <0> 0.0643 8 H1 1.8484 -2.5379 -1.2353 H 1 <0> 0.1051 9 C7 0.1593 -3.1285 -0.0346 C.3 1 <0> -0.0028 10 O1 1.1958 -4.4157 -1.7997 O.3 1 <0> -0.3221 11 C8 2.3032 -4.5946 -2.5369 C.2 1 <0> 0.4517 12 O2 3.0098 -3.6517 -2.8043 O.2 1 <0> -0.4731 13 C9 2.6651 -5.9715 -3.0310 C.3 1 <0> 0.2541 14 C10 1.9362 -6.2503 -4.3202 C.ar 1 <0> -0.0896 15 C11 1.8037 -5.2535 -5.2687 C.ar 1 <0> -0.1171 16 C12 1.1351 -5.5092 -6.4513 C.ar 1 <0> -0.1153 17 C13 0.5994 -6.7618 -6.6855 C.ar 1 <0> -0.1035 18 C14 0.7327 -7.7589 -5.7374 C.ar 1 <0> -0.1163 19 C15 1.4050 -7.5044 -4.5567 C.ar 1 <0> -0.0757 20 C16 4.1515 -6.0455 -3.2682 C.ar 1 <0> -0.1286 21 C17 4.9336 -6.8846 -2.4966 C.ar 1 <0> -0.1007 22 C18 6.2970 -6.9524 -2.7142 C.ar 1 <0> -0.1190 23 C19 6.8783 -6.1816 -3.7036 C.ar 1 <0> -0.1005 24 C20 6.0960 -5.3433 -4.4757 C.ar 1 <0> -0.1197 25 C21 4.7320 -5.2786 -4.2610 C.ar 1 <0> -0.0769 26 O3 2.2900 -6.9427 -2.0521 O.3 1 <0> -0.5215 27 C22 1.1214 -1.0038 0.5181 C.3 1 <0> -0.0658 28 H2 -0.1633 0.1819 2.2706 H 1 <0> 0.0822 29 H3 -1.7537 0.1023 1.4752 H 1 <0> 0.0819 30 H4 -1.5788 -0.4160 3.1691 H 1 <0> 0.1075 31 H5 -0.1268 -2.2913 2.4453 H 1 <0> 0.1302 32 H6 -1.7172 -2.3709 1.6499 H 1 <0> 0.1305 33 H7 -1.9291 -1.6902 -0.6720 H 1 <0> 0.1318 34 H8 -1.2783 -0.1068 -0.1863 H 1 <0> 0.1373 35 H9 -0.9720 -0.4888 -2.6179 H 1 <0> 0.1207 36 H10 0.5982 -0.3883 -1.7840 H 1 <0> 0.0923 37 H11 -0.8624 -2.9494 -2.5800 H 1 <0> 0.0957 38 H12 0.6049 -2.2916 -3.3466 H 1 <0> 0.0989 39 H13 0.7719 -3.6318 0.7133 H 1 <0> 0.1368 40 H14 -0.7748 -3.6748 -0.1654 H 1 <0> 0.1415 41 H15 2.2222 -4.2748 -5.0857 H 1 <0> 0.1207 42 H16 1.0309 -4.7302 -7.1921 H 1 <0> 0.1291 43 H17 0.0764 -6.9613 -7.6092 H 1 <0> 0.1298 44 H18 0.3139 -8.7374 -5.9203 H 1 <0> 0.1316 45 H19 1.5124 -8.2845 -3.8175 H 1 <0> 0.1367 46 H20 4.4794 -7.4868 -1.7236 H 1 <0> 0.1291 47 H21 6.9081 -7.6074 -2.1109 H 1 <0> 0.1304 48 H22 7.9436 -6.2341 -3.8730 H 1 <0> 0.1292 49 H23 6.5502 -4.7408 -5.2485 H 1 <0> 0.1289 50 H24 4.1203 -4.6264 -4.8667 H 1 <0> 0.1250 51 H25 2.7219 -6.8244 -1.1951 H 1 <0> 0.3874 52 H26 1.7807 -1.4909 1.2365 H 1 <0> 0.1247 53 H27 1.6083 -0.9694 -0.4566 H 1 <0> 0.1247 54 H28 0.9060 0.0110 0.8526 H 1 <0> 0.1304 @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 9 1 9 3 4 1 10 3 27 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 9 1 22 7 10 1 23 9 39 1 24 9 40 1 25 10 11 1 26 11 12 2 27 11 13 1 28 13 14 1 29 13 20 1 30 13 26 1 31 14 19 ar 32 14 15 ar 33 15 16 ar 34 15 41 1 35 16 17 ar 36 16 42 1 37 17 18 ar 38 17 43 1 39 18 19 ar 40 18 44 1 41 19 45 1 42 20 25 ar 43 20 21 ar 44 21 22 ar 45 21 46 1 46 22 23 ar 47 22 47 1 48 23 24 ar 49 23 48 1 50 24 25 ar 51 24 49 1 52 25 50 1 53 26 51 1 54 27 52 1 55 27 53 1 56 27 54 1 @MOLECULE ZINC00601310 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0531 1.1183 -1.4438 C.ar 1 <0> -0.1369 2 C2 0.1270 0.3836 -0.2746 C.ar 1 <0> -0.1049 3 C3 1.3136 -0.2234 0.0875 C.ar 1 <0> -0.1322 4 C4 2.4333 -0.0953 -0.7242 C.ar 1 <0> 0.1792 5 C5 2.3556 0.6433 -1.8979 C.ar 1 <0> -0.1091 6 C6 1.1661 1.2478 -2.2542 C.ar 1 <0> -0.1043 7 N1 3.6365 -0.7082 -0.3603 N.pl3 1 <0> -0.3718 8 C7 4.8598 -0.1164 -0.3405 C.2 1 <0> 0.5073 9 O1 5.1237 1.1520 -0.6642 O.3 1 <0> -0.6500 10 C8 5.7860 -1.0617 0.0761 C.2 1 <0> -0.4574 11 C9 5.1077 -2.2487 0.3125 C.2 1 <0> 0.5050 12 O2 5.6524 -3.3949 0.7283 O.2 1 <0> -0.6488 13 N2 3.7903 -2.0378 0.0531 N.am 1 <0> -0.3725 14 C10 2.7677 -2.9839 0.1741 C.ar 1 <0> 0.1791 15 C11 1.8596 -3.1635 -0.8614 C.ar 1 <0> -0.1313 16 C12 0.8508 -4.0987 -0.7388 C.ar 1 <0> -0.1048 17 C13 0.7441 -4.8558 0.4135 C.ar 1 <0> -0.1367 18 C14 1.6466 -4.6795 1.4463 C.ar 1 <0> -0.1047 19 C15 2.6612 -3.7500 1.3277 C.ar 1 <0> -0.1100 20 C16 7.2672 -0.8387 0.2419 C.3 1 <0> 0.0385 21 C17 7.5701 -0.4888 1.7002 C.3 1 <0> -0.4233 22 S1 9.3530 -0.2204 1.8999 S.o 1 <0> 1.3007 23 O3 10.0376 -1.4569 1.7527 O.2 1 <0> -0.8565 24 C18 9.5370 0.1679 3.6087 C.ar 1 <0> -0.4501 25 C19 9.4563 1.4815 4.0315 C.ar 1 <0> -0.0449 26 C20 9.6006 1.7862 5.3722 C.ar 1 <0> -0.1402 27 C21 9.8251 0.7771 6.2900 C.ar 1 <0> -0.0943 28 C22 9.9048 -0.5366 5.8672 C.ar 1 <0> -0.1387 29 C23 9.7563 -0.8416 4.5272 C.ar 1 <0> -0.0560 30 H1 -0.8772 1.5882 -1.7269 H 1 <0> 0.1204 31 H2 -0.7439 0.2846 0.3563 H 1 <0> 0.1219 32 H3 1.3708 -0.7968 1.0009 H 1 <0> 0.1185 33 H4 3.2246 0.7452 -2.5311 H 1 <0> 0.1307 34 H5 1.1050 1.8222 -3.1667 H 1 <0> 0.1251 35 H6 1.9421 -2.5722 -1.7614 H 1 <0> 0.1197 36 H7 0.1442 -4.2385 -1.5435 H 1 <0> 0.1227 37 H8 -0.0459 -5.5862 0.5070 H 1 <0> 0.1207 38 H9 1.5605 -5.2724 2.3449 H 1 <0> 0.1244 39 H10 3.3683 -3.6159 2.1329 H 1 <0> 0.1285 40 H11 7.8043 -1.7464 -0.0331 H 1 <0> 0.0536 41 H12 7.5855 -0.0189 -0.4021 H 1 <0> 0.0646 42 H13 7.0330 0.4189 1.9753 H 1 <0> 0.1082 43 H14 7.2518 -1.3086 2.3442 H 1 <0> 0.0810 44 H15 9.2810 2.2699 3.3145 H 1 <0> 0.1370 45 H16 9.5383 2.8125 5.7025 H 1 <0> 0.1256 46 H17 9.9385 1.0152 7.3373 H 1 <0> 0.1210 47 H18 10.0805 -1.3249 6.5842 H 1 <0> 0.1207 48 H19 9.8148 -1.8684 4.1973 H 1 <0> 0.1255 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 2 31 1 6 3 4 ar 7 3 32 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 33 1 12 6 34 1 13 7 13 1 14 7 8 1 15 8 9 1 16 8 10 2 17 10 11 1 18 10 20 1 19 11 12 2 20 11 13 am 21 13 14 1 22 14 19 ar 23 14 15 ar 24 15 16 ar 25 15 35 1 26 16 17 ar 27 16 36 1 28 17 18 ar 29 17 37 1 30 18 19 ar 31 18 38 1 32 19 39 1 33 20 21 1 34 20 40 1 35 20 41 1 36 21 22 1 37 21 42 1 38 21 43 1 39 22 23 2 40 22 24 1 41 24 29 ar 42 24 25 ar 43 25 26 ar 44 25 44 1 45 26 27 ar 46 26 45 1 47 27 28 ar 48 27 46 1 49 28 29 ar 50 28 47 1 51 29 48 1 @MOLECULE ZINC00508068 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2765 1.2822 -0.7825 C.3 1 <0> -0.0537 2 N1 0.2120 -0.1841 -0.7206 N.4 1 <0> -0.3866 3 C2 1.1095 -0.6695 0.3362 C.3 1 <0> -0.0474 4 C3 -1.1648 -0.6016 -0.4238 C.3 1 <0> -0.0112 5 C4 -2.0794 -0.2049 -1.5844 C.3 1 <0> -0.1430 6 C5 -3.5134 -0.6397 -1.2752 C.3 1 <0> 0.0153 7 H1 -3.8212 -0.2217 -0.3168 H 1 <0> 0.1075 8 C6 -3.5795 -2.1439 -1.2117 C.ar 1 <0> -0.0959 9 C7 -3.1373 -2.9009 -2.2805 C.ar 1 <0> -0.1186 10 C8 -3.1980 -4.2807 -2.2222 C.ar 1 <0> -0.1157 11 C9 -3.7005 -4.9035 -1.0951 C.ar 1 <0> -0.1107 12 C10 -4.1418 -4.1465 -0.0259 C.ar 1 <0> -0.1129 13 C11 -4.0772 -2.7668 -0.0825 C.ar 1 <0> -0.1062 14 C12 -4.4341 -0.1417 -2.3594 C.ar 1 <0> 0.1290 15 C13 -3.9890 -0.0990 -3.6673 C.ar 1 <0> -0.1745 16 C14 -4.8438 0.3608 -4.6571 C.ar 1 <0> -0.0690 17 C15 -6.1202 0.7622 -4.2927 C.ar 1 <0> -0.1663 18 C16 -6.4949 0.6911 -2.9645 C.ar 1 <0> 0.1102 19 N2 -5.6567 0.2431 -2.0501 N.ar 1 <0> -0.4765 20 H2 1.2981 1.5920 -1.0028 H 1 <0> 0.1250 21 H3 -0.3894 1.6424 -1.5667 H 1 <0> 0.1239 22 H4 -0.0313 1.7002 0.1759 H 1 <0> 0.1235 23 H5 0.8017 -0.2515 1.2946 H 1 <0> 0.1226 24 H6 1.0617 -1.7575 0.3821 H 1 <0> 0.1235 25 H7 2.1311 -0.3597 0.1159 H 1 <0> 0.1250 26 H8 -1.1957 -1.6829 -0.2901 H 1 <0> 0.1347 27 H9 -1.5038 -0.1127 0.4895 H 1 <0> 0.1334 28 H10 -2.0485 0.8765 -1.7181 H 1 <0> 0.0958 29 H11 -1.7404 -0.6938 -2.4977 H 1 <0> 0.0931 30 H12 -2.7447 -2.4144 -3.1611 H 1 <0> 0.1193 31 H13 -2.8531 -4.8721 -3.0575 H 1 <0> 0.1259 32 H14 -3.7485 -5.9815 -1.0498 H 1 <0> 0.1272 33 H15 -4.5347 -4.6330 0.8546 H 1 <0> 0.1282 34 H16 -4.4186 -2.1755 0.7543 H 1 <0> 0.1261 35 H17 -2.9878 -0.4194 -3.9150 H 1 <0> 0.1301 36 H18 -4.5233 0.4056 -5.6875 H 1 <0> 0.1387 37 H19 -6.8125 1.1261 -5.0374 H 1 <0> 0.1414 38 H20 -7.4872 1.0018 -2.6726 H 1 <0> 0.1624 39 H21 0.4970 -0.5710 -1.6079 H 1 <0> 0.4264 @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 39 1 8 3 23 1 9 3 24 1 10 3 25 1 11 4 5 1 12 4 26 1 13 4 27 1 14 5 6 1 15 5 28 1 16 5 29 1 17 6 7 1 18 6 8 1 19 6 14 1 20 8 13 ar 21 8 9 ar 22 9 10 ar 23 9 30 1 24 10 11 ar 25 10 31 1 26 11 12 ar 27 11 32 1 28 12 13 ar 29 12 33 1 30 13 34 1 31 14 19 ar 32 14 15 ar 33 15 16 ar 34 15 35 1 35 16 17 ar 36 16 36 1 37 17 18 ar 38 17 37 1 39 18 19 ar 40 18 38 1 @MOLECULE ZINC00601304 50 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0848 1.4532 -0.3643 C.3 1 <0> 0.0157 2 O1 -0.0673 0.0248 -0.4029 O.3 1 <0> -0.2899 3 C2 -1.2697 -0.6091 -0.3507 C.ar 1 <0> 0.1141 4 C3 -2.4181 0.1263 -0.2712 C.ar 1 <0> -0.1159 5 C4 -3.6565 -0.5247 -0.2178 C.ar 1 <0> -0.1900 6 C5 -3.7118 -1.9398 -0.2465 C.ar 1 <0> 0.2208 7 C6 -2.5225 -2.6738 -0.3282 C.ar 1 <0> -0.2298 8 C7 -1.3169 -2.0092 -0.3848 C.ar 1 <0> 0.2171 9 O2 -0.1616 -2.7187 -0.4697 O.3 1 <0> -0.2781 10 C8 -0.2756 -4.1428 -0.5007 C.3 1 <0> 0.0126 11 N1 -4.9113 -2.5410 -0.1946 N.ar 1 <0> -0.5852 12 C9 -6.0151 -1.8231 -0.1184 C.ar 1 <0> 0.6808 13 N2 -6.0075 -0.4933 -0.0894 N.ar 1 <0> -0.5933 14 C10 -4.8747 0.1928 -0.1354 C.ar 1 <0> 0.5614 15 N3 -4.8820 1.5717 -0.1036 N.pl3 1 <0> -0.7723 16 N4 -7.2317 -2.4807 -0.0668 N.pl3 1 <0> -0.5638 17 C11 -7.2984 -3.9422 -0.2055 C.3 1 <0> 0.0875 18 C12 -8.0309 -4.5172 1.0132 C.3 1 <0> 0.0811 19 N5 -9.2792 -3.7665 1.2081 N.am 1 <0> -0.6161 20 C13 -9.2125 -2.3049 1.3468 C.3 1 <0> 0.0965 21 C14 -8.4794 -1.7305 0.1337 C.3 1 <0> 0.1036 22 C15 -10.4640 -4.4068 1.2583 C.2 1 <0> 0.6126 23 O3 -11.4993 -3.7686 1.3005 O.2 1 <0> -0.5007 24 C16 -10.5057 -5.8728 1.2622 C.2 1 <0> -0.0999 25 C17 -11.6286 -6.6439 1.1675 C.2 1 <0> -0.0980 26 C18 -11.2046 -7.9813 1.2107 C.2 1 <0> -0.2186 27 C19 -9.8585 -7.9681 1.3284 C.2 1 <0> -0.0023 28 O4 -9.4406 -6.6959 1.3540 O.3 1 <0> -0.1695 29 H1 0.9367 1.8304 -0.4129 H 1 <0> 0.1175 30 H2 -0.6531 1.8327 -1.2135 H 1 <0> 0.0636 31 H3 -0.5513 1.7859 0.5629 H 1 <0> 0.0637 32 H4 -2.3709 1.2050 -0.2492 H 1 <0> 0.1589 33 H5 -2.5500 -3.7532 -0.3508 H 1 <0> 0.1674 34 H6 -0.7651 -4.4880 0.4100 H 1 <0> 0.0684 35 H7 -0.8669 -4.4412 -1.3664 H 1 <0> 0.0684 36 H8 0.7180 -4.5855 -0.5693 H 1 <0> 0.1203 37 H9 -4.0457 2.0621 -0.1379 H 1 <0> 0.4288 38 H10 -5.7233 2.0512 -0.0471 H 1 <0> 0.4313 39 H11 -7.8428 -4.1990 -1.1142 H 1 <0> 0.1106 40 H12 -6.2893 -4.3517 -0.2526 H 1 <0> 0.0927 41 H13 -8.2596 -5.5687 0.8400 H 1 <0> 0.1354 42 H14 -7.4023 -4.4179 1.8982 H 1 <0> 0.0848 43 H15 -10.2215 -1.8954 1.3938 H 1 <0> 0.1238 44 H16 -8.6680 -2.0481 2.2555 H 1 <0> 0.0830 45 H17 -8.2501 -0.6797 0.3105 H 1 <0> 0.1273 46 H18 -9.1099 -1.8262 -0.7503 H 1 <0> 0.0981 47 H19 -12.6459 -6.2927 1.0769 H 1 <0> 0.1643 48 H20 -11.8356 -8.8563 1.1598 H 1 <0> 0.1626 49 H21 -9.2239 -8.8399 1.3885 H 1 <0> 0.2151 50 H22 -4.9664 -3.5093 -0.2136 H 1 <0> 0.4337 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 32 1 10 5 14 ar 11 5 6 ar 12 6 7 ar 13 6 11 ar 14 7 8 ar 15 7 33 1 16 8 9 1 17 9 10 1 18 10 34 1 19 10 35 1 20 10 36 1 21 11 12 ar 22 11 50 1 23 12 13 ar 24 12 16 1 25 13 14 ar 26 14 15 1 27 15 37 1 28 15 38 1 29 16 21 1 30 16 17 1 31 17 18 1 32 17 39 1 33 17 40 1 34 18 19 1 35 18 41 1 36 18 42 1 37 19 20 1 38 19 22 am 39 20 21 1 40 20 43 1 41 20 44 1 42 21 45 1 43 21 46 1 44 22 23 2 45 22 24 1 46 24 28 1 47 24 25 2 48 25 26 1 49 25 47 1 50 26 27 2 51 26 48 1 52 27 28 1 53 27 49 1 @MOLECULE ZINC00601293 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0758 1.2537 -0.8714 C.ar 1 <0> -0.1079 2 C2 -0.1862 1.8662 -2.0857 C.ar 1 <0> -0.0905 3 C3 -0.2230 1.1217 -3.2454 C.ar 1 <0> -0.0868 4 C4 0.0033 -0.2531 -3.2068 C.ar 1 <0> -0.1057 5 C5 0.2685 -0.8715 -1.9838 C.ar 1 <0> -0.0554 6 C6 0.3024 -0.1043 -0.8157 C.ar 1 <0> -0.0948 7 C7 0.5177 -2.3223 -1.8933 C.2 1 <0> -0.0112 8 C8 0.3137 -2.9429 -0.7215 C.2 1 <0> -0.1637 9 C9 0.1053 -4.4349 -0.6853 C.3 1 <0> -0.1246 10 C10 -1.1725 -4.7527 0.0939 C.3 1 <0> -0.0050 11 N1 -1.3756 -6.2071 0.1292 N.4 1 <0> -0.3864 12 C11 -0.2879 -6.8348 0.8909 C.3 1 <0> -0.0063 13 C12 -0.4888 -8.3516 0.9120 C.3 1 <0> 0.0230 14 N2 -1.7856 -8.6626 1.5299 N.3 1 <0> -0.5291 15 C13 -2.8827 -8.0202 0.7923 C.3 1 <0> 0.0266 16 C14 -2.6620 -6.5061 0.7722 C.3 1 <0> -0.0008 17 C15 -1.9911 -10.1143 1.6203 C.3 1 <0> 0.0534 18 C16 -1.1456 -10.6789 2.7636 C.3 1 <0> 0.0791 19 O1 -1.5808 -10.1140 4.0019 O.3 1 <0> -0.5628 20 C17 0.9831 -3.1142 -3.0472 C.ar 1 <0> -0.0482 21 C18 1.6452 -4.3235 -2.8154 C.ar 1 <0> -0.0995 22 C19 2.0928 -5.0835 -3.8753 C.ar 1 <0> -0.0387 23 C20 1.8884 -4.6514 -5.1764 C.ar 1 <0> -0.0805 24 C21 1.2358 -3.4614 -5.4182 C.ar 1 <0> -0.0771 25 C22 0.7767 -2.6818 -4.3581 C.ar 1 <0> -0.0931 26 S1 -0.0534 -1.1714 -4.7047 S.3 1 <0> 0.0688 27 Cl1 2.9142 -6.5840 -3.5797 Cl 1 <0> -0.0548 28 H1 0.1070 1.8426 0.0334 H 1 <0> 0.1356 29 H2 -0.3628 2.9309 -2.1241 H 1 <0> 0.1385 30 H3 -0.4285 1.6061 -4.1885 H 1 <0> 0.1379 31 H4 0.5063 -0.5776 0.1334 H 1 <0> 0.1311 32 H5 0.2988 -2.3731 0.1959 H 1 <0> 0.1396 33 H6 0.0139 -4.8138 -1.7032 H 1 <0> 0.1016 34 H7 0.9564 -4.9089 -0.1962 H 1 <0> 0.0977 35 H8 -1.0811 -4.3738 1.1118 H 1 <0> 0.1344 36 H9 -2.0236 -4.2787 -0.3952 H 1 <0> 0.1341 37 H10 0.6671 -6.6013 0.4202 H 1 <0> 0.1346 38 H11 -0.2924 -6.4534 1.9121 H 1 <0> 0.1400 39 H12 -0.4708 -8.7351 -0.1081 H 1 <0> 0.0601 40 H13 0.3101 -8.8163 1.4899 H 1 <0> 0.1218 41 H14 -2.9040 -8.3982 -0.2298 H 1 <0> 0.0592 42 H15 -3.8302 -8.2432 1.2828 H 1 <0> 0.1245 43 H16 -2.6543 -6.1265 1.7939 H 1 <0> 0.1394 44 H17 -3.4671 -6.0290 0.2134 H 1 <0> 0.1359 45 H18 -3.0443 -10.3210 1.8109 H 1 <0> 0.0946 46 H19 -1.6929 -10.5826 0.6822 H 1 <0> 0.0632 47 H20 -1.2591 -11.7624 2.7987 H 1 <0> 0.0583 48 H21 -0.0976 -10.4285 2.5984 H 1 <0> 0.0449 49 H22 -1.0876 -10.4277 4.7722 H 1 <0> 0.3841 50 H23 1.8070 -4.6633 -1.8031 H 1 <0> 0.1447 51 H24 2.2415 -5.2493 -6.0036 H 1 <0> 0.1482 52 H25 1.0803 -3.1311 -6.4346 H 1 <0> 0.1482 53 H26 -1.3785 -6.5691 -0.8127 H 1 <0> 0.4198 @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 26 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 31 1 13 7 8 2 14 7 20 1 15 8 9 1 16 8 32 1 17 9 10 1 18 9 33 1 19 9 34 1 20 10 11 1 21 10 35 1 22 10 36 1 23 11 16 1 24 11 12 1 25 11 53 1 26 12 13 1 27 12 37 1 28 12 38 1 29 13 14 1 30 13 39 1 31 13 40 1 32 14 15 1 33 14 17 1 34 15 16 1 35 15 41 1 36 15 42 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 49 1 46 20 25 ar 47 20 21 ar 48 21 22 ar 49 21 50 1 50 22 23 ar 51 22 27 1 52 23 24 ar 53 23 51 1 54 24 25 ar 55 24 52 1 56 25 26 1 @MOLECULE ZINC00601272 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0182 1.5027 0.0102 C.3 1 <0> -0.1048 2 C2 0.0021 -0.0042 0.0020 C.2 1 <0> 0.1162 3 C3 0.0074 -0.7679 -1.0995 C.2 1 <0> -0.1371 4 C4 0.0293 -2.1662 -0.6567 C.ar 1 <0> -0.0344 5 C5 0.0428 -3.3917 -1.3243 C.ar 1 <0> -0.1050 6 C6 0.0625 -4.5656 -0.5961 C.ar 1 <0> 0.1091 7 C7 0.0688 -4.5275 0.7953 C.ar 1 <0> -0.1765 8 C8 0.0551 -3.3226 1.4635 C.ar 1 <0> -0.0865 9 C9 0.0357 -2.1316 0.7482 C.ar 1 <0> 0.0778 10 N1 0.0240 -0.7990 1.1223 N.am 1 <0> -0.5072 11 C10 0.0297 -0.3494 2.3928 C.2 1 <0> 0.6062 12 O1 -1.0174 -0.0751 2.9450 O.2 1 <0> -0.4318 13 C11 1.3084 -0.1902 3.1139 C.ar 1 <0> -0.1645 14 C12 2.5190 -0.3985 2.4491 C.ar 1 <0> -0.0401 15 C13 3.7097 -0.2483 3.1279 C.ar 1 <0> -0.1193 16 C14 3.7070 0.1084 4.4664 C.ar 1 <0> 0.0030 17 C15 2.5096 0.3160 5.1314 C.ar 1 <0> -0.1254 18 C16 1.3125 0.1750 4.4621 C.ar 1 <0> -0.0397 19 Cl1 5.2103 0.2955 5.3141 Cl 1 <0> -0.0561 20 O2 0.0753 -5.7626 -1.2410 O.3 1 <0> -0.3155 21 C17 0.0954 -6.9375 -0.4278 C.3 1 <0> 0.0285 22 C18 -0.0069 -0.2812 -2.5257 C.3 1 <0> -0.0409 23 C19 1.4090 -0.0991 -3.0085 C.2 1 <0> 0.4459 24 O3 2.3347 -0.3399 -2.2703 O.2 1 <0> -0.5160 25 O4 1.6417 0.3305 -4.2587 O.3 1 <0> -0.3183 26 C20 3.0081 0.4805 -4.6494 C.3 1 <0> 0.0032 27 C21 3.0726 0.9676 -6.0741 C.2 1 <0> 0.5008 28 O5 2.0439 1.1678 -6.6971 O.co2 1 <0> -0.6724 29 O6 4.1536 1.1615 -6.6036 O.co2 1 <0> -0.6865 30 H1 1.0044 1.8799 0.0025 H 1 <0> 0.0868 31 H2 -0.5453 1.8638 -0.8729 H 1 <0> 0.0961 32 H3 -0.5284 1.8543 0.9070 H 1 <0> 0.0688 33 H4 0.0376 -3.4222 -2.4038 H 1 <0> 0.1365 34 H5 0.0842 -5.4504 1.3560 H 1 <0> 0.1335 35 H6 0.0595 -3.3039 2.5434 H 1 <0> 0.1206 36 H7 2.5224 -0.6770 1.4056 H 1 <0> 0.1469 37 H8 4.6464 -0.4095 2.6151 H 1 <0> 0.1460 38 H9 2.5140 0.5936 6.1751 H 1 <0> 0.1445 39 H10 0.3798 0.3418 4.9804 H 1 <0> 0.1467 40 H11 0.1040 -7.8210 -1.0660 H 1 <0> 0.0986 41 H12 0.9887 -6.9318 0.1968 H 1 <0> 0.0537 42 H13 -0.7911 -6.9558 0.2062 H 1 <0> 0.0532 43 H14 -0.5139 -1.0132 -3.1543 H 1 <0> 0.1156 44 H15 -0.5343 0.6712 -2.5793 H 1 <0> 0.1134 45 H16 3.4956 1.2037 -3.9957 H 1 <0> 0.0627 46 H17 3.5161 -0.4807 -4.5707 H 1 <0> 0.0634 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 10 1 6 2 3 2 7 3 4 1 8 3 22 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 33 1 13 6 7 ar 14 6 20 1 15 7 8 ar 16 7 34 1 17 8 9 ar 18 8 35 1 19 9 10 1 20 10 11 am 21 11 12 2 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 19 1 31 17 18 ar 32 17 38 1 33 18 39 1 34 20 21 1 35 21 40 1 36 21 41 1 37 21 42 1 38 22 23 1 39 22 43 1 40 22 44 1 41 23 24 2 42 23 25 1 43 25 26 1 44 26 27 1 45 26 45 1 46 26 46 1 47 27 28 2 48 27 29 1 @MOLECULE ZINC00601255 53 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1894 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0167 3 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.3963 4 C3 -2.0520 -0.1440 -1.2498 C.3 1 <0> -0.0162 5 C4 -1.8920 -1.3861 -2.1615 C.3 1 <0> -0.1392 6 C5 -2.0408 -2.5451 -1.1410 C.3 1 <0> -0.1325 7 C6 -1.3618 -1.9826 0.1254 C.3 1 <0> 0.0111 8 H1 -0.3337 -2.3399 0.1847 H 1 <0> 0.1483 9 C7 -2.1395 -2.4166 1.3695 C.3 1 <0> 0.1022 10 N2 -1.5923 -1.7401 2.5481 N.am 1 <0> -0.7608 11 C8 -2.1241 -1.9706 3.7649 C.2 1 <0> 0.5764 12 O1 -3.0582 -2.7404 3.8845 O.2 1 <0> -0.4967 13 C9 -1.5742 -1.2908 4.9494 C.ar 1 <0> -0.2520 14 C10 -0.5036 -0.4006 4.8139 C.ar 1 <0> 0.0896 15 C11 0.0063 0.2291 5.9121 C.ar 1 <0> -0.7734 16 C12 -0.5341 -0.0088 7.1747 C.ar 1 <0> 0.3707 17 C13 -1.5975 -0.8900 7.3257 C.ar 1 <0> -0.3116 18 C14 -2.1262 -1.5291 6.2178 C.ar 1 <0> 0.2820 19 O2 -3.1681 -2.3864 6.3579 O.3 1 <0> -0.2729 20 C15 -3.6770 -2.5787 7.6793 C.3 1 <0> 0.0144 21 N3 -0.0067 0.6378 8.2872 N.pl3 1 <0> -0.8507 22 S1 1.3553 1.3484 5.7330 S.o2 1 <0> 2.4980 23 O3 2.3129 0.9184 6.6908 O.2 1 <0> -0.9286 24 O4 1.6601 1.3298 4.3452 O.2 1 <0> -0.9426 25 C16 0.6840 2.9666 6.2036 C.3 1 <0> -0.6130 26 C17 1.7800 4.0275 6.0847 C.3 1 <0> -0.1531 27 H2 1.0039 1.9031 0.0027 H 1 <0> 0.1108 28 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0808 29 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0817 30 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.1339 31 H6 0.5293 -0.3651 0.8851 H 1 <0> 0.1291 32 H7 -3.1072 0.0610 -1.0693 H 1 <0> 0.1339 33 H8 -1.5679 0.7224 -1.7005 H 1 <0> 0.1390 34 H9 -2.6811 -1.4233 -2.9125 H 1 <0> 0.1200 35 H10 -0.9080 -1.4024 -2.6301 H 1 <0> 0.0990 36 H11 -3.0927 -2.7591 -0.9515 H 1 <0> 0.1062 37 H12 -1.5222 -3.4370 -1.4925 H 1 <0> 0.1180 38 H13 -3.1899 -2.1501 1.2526 H 1 <0> 0.0970 39 H14 -2.0502 -3.4956 1.4957 H 1 <0> 0.1162 40 H15 -0.8474 -1.1262 2.4528 H 1 <0> 0.3920 41 H16 -0.0796 -0.2117 3.8387 H 1 <0> 0.1433 42 H17 -2.0138 -1.0725 8.3054 H 1 <0> 0.1498 43 H18 -4.0265 -1.6256 8.0763 H 1 <0> 0.0644 44 H19 -4.5058 -3.2860 7.6502 H 1 <0> 0.1122 45 H20 -2.8868 -2.9711 8.3194 H 1 <0> 0.0651 46 H21 0.7359 1.2532 8.1837 H 1 <0> 0.4045 47 H22 -0.3815 0.4735 9.1666 H 1 <0> 0.4182 48 H23 -0.1433 3.2231 5.5420 H 1 <0> 0.1397 49 H24 0.3272 2.9266 7.2328 H 1 <0> 0.1317 50 H25 1.3767 4.9999 6.3675 H 1 <0> 0.0907 51 H26 2.6074 3.7710 6.7463 H 1 <0> 0.0776 52 H27 2.1368 4.0676 5.0555 H 1 <0> 0.0764 53 H28 -1.8789 -0.1169 0.7927 H 1 <0> 0.4219 @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 7 1 9 3 4 1 10 3 53 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 9 10 1 23 9 38 1 24 9 39 1 25 10 11 am 26 10 40 1 27 11 12 2 28 11 13 1 29 13 18 ar 30 13 14 ar 31 14 15 ar 32 14 41 1 33 15 16 ar 34 15 22 1 35 16 17 ar 36 16 21 1 37 17 18 ar 38 17 42 1 39 18 19 1 40 19 20 1 41 20 43 1 42 20 44 1 43 20 45 1 44 21 46 1 45 21 47 1 46 22 23 2 47 22 24 2 48 22 25 1 49 25 26 1 50 25 48 1 51 25 49 1 52 26 50 1 53 26 51 1 54 26 52 1 @MOLECULE ZINC24629762 8 7 0 0 0 SMALL USER_CHARGES phosphonoformic acid @ATOM 1 C1 -0.8671 2.0608 1.5026 C.2 1 <0> -0.0780 2 O1 -0.2818 2.7591 2.2962 O.co2 1 <0> -0.6463 3 O2 -2.1456 1.7179 1.7254 O.co2 1 <0> -0.8005 4 P1 -0.0180 1.4758 0.0102 P.3 1 <0> 2.2480 5 O3 0.0021 -0.0041 0.0020 O.2 1 <0> -1.0980 6 O4 1.4924 2.0330 -0.0013 O.3 1 <0> -1.1227 7 O5 -0.7967 2.0091 -1.2942 O.3 1 <0> -0.9227 8 H1 -0.4268 1.7539 -2.2982 H 1 <0> 0.4202 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 4 5 2 5 4 6 1 6 4 7 1 7 7 8 1 @MOLECULE ZINC00601229 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0494 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.3840 3 C2 0.6286 -0.4584 -1.2156 C.3 1 <0> -0.0199 4 C3 -0.1084 -1.7246 -1.6814 C.3 1 <0> -0.1408 5 C4 0.3657 -2.9370 -1.0256 C.3 1 <0> -0.1405 6 C5 0.1450 -2.8629 0.5060 C.3 1 <0> 0.1545 7 H1 -0.8511 -2.4718 0.7129 H 1 <0> 0.1098 8 C6 1.1803 -1.9473 1.1025 C.3 1 <0> -0.1510 9 C7 0.7191 -0.4822 1.2035 C.3 1 <0> -0.0032 10 N2 0.2771 -4.2016 1.0863 N.am 1 <0> -0.4330 11 C8 -0.7729 -4.7402 1.7407 C.2 1 <0> 0.5337 12 O1 -1.8183 -4.1247 1.8497 O.2 1 <0> -0.5233 13 C9 -0.6314 -6.0824 2.3186 C.ar 1 <0> -0.1285 14 C10 -1.6719 -6.7038 3.0078 C.ar 1 <0> -0.0547 15 C11 -1.4801 -7.9651 3.5278 C.ar 1 <0> -0.1039 16 C12 -0.2646 -8.6189 3.3722 C.ar 1 <0> -0.0817 17 C13 0.7692 -8.0289 2.7003 C.ar 1 <0> -0.0935 18 C14 0.6040 -6.7514 2.1619 C.ar 1 <0> -0.0672 19 C15 1.6779 -6.0755 1.4337 C.2 1 <0> 0.1602 20 N3 1.4832 -4.8879 0.9427 N.2 1 <0> -0.2320 21 C16 3.0081 -6.7589 1.2475 C.3 1 <0> -0.0248 22 C17 3.9318 -5.8569 0.4702 C.ar 1 <0> -0.0699 23 C18 3.9602 -5.9215 -0.9104 C.ar 1 <0> -0.0907 24 C19 4.8072 -5.0945 -1.6239 C.ar 1 <0> -0.1086 25 C20 5.6266 -4.2019 -0.9561 C.ar 1 <0> -0.0345 26 C21 5.5977 -4.1378 0.4257 C.ar 1 <0> -0.1099 27 C22 4.7462 -4.9614 1.1378 C.ar 1 <0> -0.0922 28 Cl1 6.6911 -3.1633 -1.8515 Cl 1 <0> -0.0672 29 H2 1.0047 1.8421 0.0024 H 1 <0> 0.1236 30 H3 -0.5450 1.8259 -0.8730 H 1 <0> 0.1263 31 H4 -0.5280 1.8163 0.9069 H 1 <0> 0.1238 32 H5 0.5529 0.3148 -1.9802 H 1 <0> 0.1374 33 H6 1.6768 -0.6901 -1.0269 H 1 <0> 0.1344 34 H7 -1.1721 -1.6072 -1.4742 H 1 <0> 0.0847 35 H8 0.0265 -1.8327 -2.7576 H 1 <0> 0.1156 36 H9 -0.1761 -3.7948 -1.4242 H 1 <0> 0.0900 37 H10 1.4295 -3.0610 -1.2283 H 1 <0> 0.0931 38 H11 1.4283 -2.3048 2.1019 H 1 <0> 0.1116 39 H12 2.0790 -1.9887 0.4871 H 1 <0> 0.1006 40 H13 1.5938 0.1487 1.3619 H 1 <0> 0.1343 41 H14 0.0599 -0.3826 2.0659 H 1 <0> 0.1294 42 H15 -2.6195 -6.2010 3.1332 H 1 <0> 0.1439 43 H16 -2.2833 -8.4504 4.0625 H 1 <0> 0.1413 44 H17 -0.1344 -9.6071 3.7881 H 1 <0> 0.1409 45 H18 1.7092 -8.5484 2.5864 H 1 <0> 0.1441 46 H19 3.4456 -6.9740 2.2224 H 1 <0> 0.1116 47 H20 2.8645 -7.6906 0.7002 H 1 <0> 0.1117 48 H21 3.3207 -6.6185 -1.4316 H 1 <0> 0.1299 49 H22 4.8296 -5.1453 -2.7024 H 1 <0> 0.1333 50 H23 6.2374 -3.4415 0.9475 H 1 <0> 0.1327 51 H24 4.7201 -4.9080 2.2161 H 1 <0> 0.1294 52 H25 -0.9471 -0.3452 0.0287 H 1 <0> 0.4226 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 9 1 6 2 3 1 7 2 52 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 10 1 20 8 9 1 21 8 38 1 22 8 39 1 23 9 40 1 24 9 41 1 25 10 20 1 26 10 11 am 27 11 12 2 28 11 13 1 29 13 18 ar 30 13 14 ar 31 14 15 ar 32 14 42 1 33 15 16 ar 34 15 43 1 35 16 17 ar 36 16 44 1 37 17 18 ar 38 17 45 1 39 18 19 1 40 19 20 2 41 19 21 1 42 21 22 1 43 21 46 1 44 21 47 1 45 22 27 ar 46 22 23 ar 47 23 24 ar 48 23 48 1 49 24 25 ar 50 24 49 1 51 25 26 ar 52 25 28 1 53 26 27 ar 54 26 50 1 55 27 51 1 @MOLECULE ZINC53230301 71 74 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.5215 -2.5610 -7.5840 C.3 1 <0> -0.1660 2 C2 0.8816 -3.0318 -6.2764 C.3 1 <0> 0.1194 3 N1 0.7746 -1.9017 -5.3504 N.am 1 <0> -0.7203 4 C3 0.3301 -2.1000 -4.0936 C.2 1 <0> 0.6945 5 O1 0.1118 -3.2280 -3.6971 O.2 1 <0> -0.5676 6 N2 0.1278 -1.0476 -3.2764 N.am 1 <0> -0.5732 7 C4 -0.4052 -1.2588 -1.9282 C.3 1 <0> 0.1124 8 C5 0.7219 -1.7160 -1.0001 C.3 1 <0> -0.1763 9 C6 0.2092 -1.7614 0.4408 C.3 1 <0> -0.0077 10 N3 1.2914 -2.2004 1.3320 N.4 1 <0> -0.3860 11 C7 0.8362 -2.1295 2.7268 C.3 1 <0> -0.0474 12 C8 1.6619 -3.5844 1.0075 C.3 1 <0> -0.0539 13 C9 0.4158 0.1992 -3.6994 C.2 1 <0> 0.5290 14 O2 0.7409 0.3883 -4.8520 O.2 1 <0> -0.4858 15 C10 0.3338 1.3583 -2.7398 C.3 1 <0> -0.1033 16 H1 -0.4650 1.1793 -2.0201 H 1 <0> 0.1131 17 C11 0.0438 2.6455 -3.5162 C.3 1 <0> -0.1035 18 C12 0.0205 3.8279 -2.5431 C.3 1 <0> -0.0215 19 H2 -0.7826 3.6817 -1.8208 H 1 <0> 0.0938 20 C13 -0.2220 5.0988 -3.2991 C.ar 1 <0> -0.0337 21 C14 -0.9292 5.2742 -4.4463 C.ar 1 <0> -0.1368 22 C15 -1.0545 6.5431 -5.0102 C.ar 1 <0> -0.0954 23 C16 -0.4935 7.6945 -4.4744 C.ar 1 <0> -0.1229 24 C17 0.2394 7.5479 -3.2979 C.ar 1 <0> 0.1140 25 C18 0.3451 6.2582 -2.7645 C.ar 1 <0> -0.1356 26 C19 1.1588 6.3292 -1.5508 C.2 1 <0> -0.1776 27 C20 1.4804 7.6062 -1.4135 C.2 1 <0> 0.0619 28 N4 0.9365 8.3526 -2.4482 N.pl3 1 <0> -0.5955 29 H3 1.0389 9.3115 -2.5526 H 1 <0> 0.4179 30 C21 1.4372 5.0561 -0.7926 C.3 1 <0> -0.0322 31 C22 1.3562 3.9018 -1.8020 C.3 1 <0> 0.1011 32 H4 2.1515 4.0138 -2.5390 H 1 <0> 0.0521 33 N5 1.5896 2.6452 -1.0784 N.3 1 <0> -0.5273 34 C23 1.6655 1.5045 -1.9997 C.3 1 <0> 0.0630 35 C24 2.7983 2.7324 -0.2481 C.3 1 <0> 0.0818 36 C25 3.9807 3.0764 -1.1168 C.2 1 <0> -0.2138 37 C26 4.6538 4.1792 -0.9002 C.2 1 <0> -0.1567 38 H5 0.8609 -1.8466 -8.0752 H 1 <0> 0.0645 39 H6 2.4776 -2.0836 -7.3693 H 1 <0> 0.0621 40 H7 1.6820 -3.4173 -8.2390 H 1 <0> 0.0799 41 H8 -0.1125 -3.4294 -6.4810 H 1 <0> 0.0683 42 H9 1.4994 -3.8106 -5.8294 H 1 <0> 0.0701 43 H10 1.0235 -1.0106 -5.6418 H 1 <0> 0.4173 44 H11 -0.8280 -0.3263 -1.5544 H 1 <0> 0.1096 45 H12 -1.1820 -2.0228 -1.9602 H 1 <0> 0.1082 46 H13 1.0574 -2.7094 -1.2978 H 1 <0> 0.1033 47 H14 1.5546 -1.0159 -1.0675 H 1 <0> 0.0914 48 H15 -0.1262 -0.7680 0.7386 H 1 <0> 0.1382 49 H16 -0.6235 -2.4615 0.5082 H 1 <0> 0.1360 50 H17 -0.0297 -2.7781 2.8598 H 1 <0> 0.1231 51 H18 1.6391 -2.4552 3.3881 H 1 <0> 0.1246 52 H19 0.5612 -1.1026 2.9676 H 1 <0> 0.1253 53 H20 2.4649 -3.9101 1.6688 H 1 <0> 0.1250 54 H21 0.7961 -4.2330 1.1405 H 1 <0> 0.1249 55 H22 1.9997 -3.6369 -0.0275 H 1 <0> 0.1242 56 H23 0.8222 2.8036 -4.2626 H 1 <0> 0.0831 57 H24 -0.9240 2.5620 -4.0108 H 1 <0> 0.0805 58 H25 -1.3966 4.4258 -4.9240 H 1 <0> 0.1198 59 H26 -1.6244 6.6363 -5.9229 H 1 <0> 0.1212 60 H27 -0.6186 8.6576 -4.9468 H 1 <0> 0.1298 61 H28 2.0798 8.0090 -0.6104 H 1 <0> 0.1670 62 H29 2.4366 5.0959 -0.3594 H 1 <0> 0.0782 63 H30 0.6969 4.9278 -0.0028 H 1 <0> 0.0820 64 H31 1.8700 0.5941 -1.4362 H 1 <0> 0.0752 65 H32 2.4654 1.6732 -2.7206 H 1 <0> 0.0519 66 H33 2.6650 3.5068 0.5074 H 1 <0> 0.0924 67 H34 2.9732 1.7741 0.2408 H 1 <0> 0.0761 68 H35 4.2731 2.4138 -1.9179 H 1 <0> 0.1057 69 H36 4.3614 4.8418 -0.0990 H 1 <0> 0.1017 70 H37 5.5012 4.4257 -1.5227 H 1 <0> 0.0997 71 H38 2.0929 -1.6000 1.2088 H 1 <0> 0.4259 @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 am 9 3 43 1 10 4 5 2 11 4 6 am 12 6 7 1 13 6 13 am 14 7 8 1 15 7 44 1 16 7 45 1 17 8 9 1 18 8 46 1 19 8 47 1 20 9 10 1 21 9 48 1 22 9 49 1 23 10 11 1 24 10 12 1 25 10 71 1 26 11 50 1 27 11 51 1 28 11 52 1 29 12 53 1 30 12 54 1 31 12 55 1 32 13 14 2 33 13 15 1 34 15 16 1 35 15 34 1 36 15 17 1 37 17 18 1 38 17 56 1 39 17 57 1 40 18 19 1 41 18 31 1 42 18 20 1 43 20 25 ar 44 20 21 ar 45 21 22 ar 46 21 58 1 47 22 23 ar 48 22 59 1 49 23 24 ar 50 23 60 1 51 24 28 1 52 24 25 ar 53 25 26 1 54 26 27 2 55 26 30 1 56 27 28 1 57 27 61 1 58 28 29 1 59 30 31 1 60 30 62 1 61 30 63 1 62 31 32 1 63 31 33 1 64 33 34 1 65 33 35 1 66 34 64 1 67 34 65 1 68 35 36 1 69 35 66 1 70 35 67 1 71 36 37 2 72 36 68 1 73 37 69 1 74 37 70 1 @MOLECULE ZINC00599734 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1312 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1023 3 C3 0.0060 -0.7034 -1.2025 C.ar 1 <0> 0.2539 4 C4 0.0256 -2.0950 -1.1580 C.ar 1 <0> -0.2222 5 C5 0.0403 -2.7269 0.0686 C.ar 1 <0> 0.1807 6 N1 0.0360 -2.0293 1.1886 N.ar 1 <0> -0.4672 7 C6 0.0229 -0.7096 1.1873 C.ar 1 <0> 0.2001 8 C7 0.0252 0.0359 2.4970 C.3 1 <0> -0.4743 9 S1 -1.6840 0.3117 3.0387 S.o 1 <0> 1.4431 10 O1 -2.2676 -0.9282 3.4146 O.2 1 <0> -0.8127 11 C8 -1.5134 1.1816 4.5614 C.2 1 <0> -0.0965 12 N2 -1.4141 0.5973 5.7859 N.pl3 1 <0> -0.5691 13 H1 -1.4243 -0.3548 5.9711 H 1 <0> 0.4278 14 C9 -1.2957 1.6105 6.7160 C.ar 1 <0> 0.0767 15 C10 -1.1633 1.6441 8.0976 C.ar 1 <0> -0.1250 16 C11 -1.0659 2.8573 8.7449 C.ar 1 <0> -0.0697 17 C12 -1.0998 4.0433 8.0250 C.ar 1 <0> -0.1241 18 C13 -1.2296 4.0296 6.6653 C.ar 1 <0> -0.0463 19 C14 -1.3296 2.8115 5.9876 C.ar 1 <0> 0.0296 20 N3 -1.4584 2.4763 4.6781 N.2 1 <0> -0.3931 21 O2 -0.0093 -0.0452 -2.3895 O.3 1 <0> -0.2588 22 C15 -0.0038 -0.8440 -3.5744 C.3 1 <0> -0.0047 23 C16 -0.0230 0.0669 -4.8036 C.3 1 <0> 0.4702 24 F1 1.1078 0.8906 -4.7913 F 1 <0> -0.1659 25 F2 -0.0176 -0.7151 -5.9636 F 1 <0> -0.1584 26 F3 -1.1765 0.8580 -4.7799 F 1 <0> -0.1653 27 H2 1.0042 1.8801 0.0026 H 1 <0> 0.1073 28 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.1064 29 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0963 30 H5 0.0289 -2.6719 -2.0710 H 1 <0> 0.1921 31 H6 0.0552 -3.8059 0.1125 H 1 <0> 0.2188 32 H7 0.5542 -0.5508 3.2481 H 1 <0> 0.1350 33 H8 0.5247 0.9960 2.3677 H 1 <0> 0.1833 34 H9 -1.1370 0.7241 8.6626 H 1 <0> 0.1299 35 H10 -0.9628 2.8850 9.8196 H 1 <0> 0.1407 36 H11 -1.0232 4.9867 8.5452 H 1 <0> 0.1409 37 H12 -1.2553 4.9585 6.1149 H 1 <0> 0.1403 38 H13 0.8950 -1.4604 -3.5929 H 1 <0> 0.1309 39 H14 -0.8848 -1.4857 -3.5840 H 1 <0> 0.1318 40 H15 0.0466 -2.4996 2.0368 H 1 <0> 0.4509 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 21 1 9 4 5 ar 10 4 30 1 11 5 6 ar 12 5 31 1 13 6 7 ar 14 6 40 1 15 7 8 1 16 8 9 1 17 8 32 1 18 8 33 1 19 9 10 2 20 9 11 1 21 11 20 2 22 11 12 1 23 12 13 1 24 12 14 1 25 14 19 ar 26 14 15 ar 27 15 16 ar 28 15 34 1 29 16 17 ar 30 16 35 1 31 17 18 ar 32 17 36 1 33 18 19 ar 34 18 37 1 35 19 20 1 36 21 22 1 37 22 23 1 38 22 38 1 39 22 39 1 40 23 24 1 41 23 25 1 42 23 26 1 @MOLECULE ZINC00598034 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0077 1.4234 0.0033 C.3 1 <0> 0.0157 2 O1 -0.1868 0.0108 0.1242 O.3 1 <0> -0.2898 3 C2 0.4397 -0.6043 1.1631 C.ar 1 <0> 0.1145 4 C3 1.1918 0.1347 2.0315 C.ar 1 <0> -0.1165 5 C4 1.8369 -0.4970 3.1016 C.ar 1 <0> -0.1902 6 C5 1.7064 -1.8964 3.2778 C.ar 1 <0> 0.2208 7 C6 0.9306 -2.6344 2.3758 C.ar 1 <0> -0.2297 8 C7 0.3017 -1.9883 1.3341 C.ar 1 <0> 0.2174 9 O2 -0.4562 -2.7011 0.4606 O.3 1 <0> -0.2780 10 C8 -0.5581 -4.1081 0.6882 C.3 1 <0> 0.0124 11 N1 2.3341 -2.4792 4.3118 N.ar 1 <0> -0.5843 12 C9 3.0579 -1.7579 5.1457 C.ar 1 <0> 0.6807 13 N2 3.2060 -0.4423 5.0166 N.ar 1 <0> -0.5943 14 C10 2.6271 0.2250 4.0289 C.ar 1 <0> 0.5615 15 N3 2.7903 1.5892 3.9070 N.pl3 1 <0> -0.7728 16 N4 3.6892 -2.3962 6.1989 N.pl3 1 <0> -0.5635 17 C11 3.6641 -3.8615 6.3086 C.3 1 <0> 0.0868 18 C12 5.1079 -4.3709 6.3992 C.3 1 <0> 0.0985 19 N5 5.8157 -3.5956 7.4277 N.am 1 <0> -0.6214 20 C13 5.8408 -2.1303 7.3180 C.3 1 <0> 0.0870 21 C14 4.4017 -1.6212 7.2243 C.3 1 <0> 0.1004 22 C15 6.4305 -4.2173 8.4534 C.2 1 <0> 0.5064 23 O3 6.4027 -5.4271 8.5336 O.2 1 <0> -0.5026 24 C16 7.1524 -3.4091 9.5007 C.3 1 <0> 0.0659 25 H1 6.4722 -2.6776 9.9370 H 1 <0> 0.1088 26 C17 8.3600 -2.6874 8.8648 C.3 1 <0> -0.1491 27 C18 9.4409 -2.8149 9.9727 C.3 1 <0> -0.1554 28 C19 9.0898 -4.2017 10.5680 C.3 1 <0> 0.0451 29 O4 7.6541 -4.2769 10.5238 O.3 1 <0> -0.3491 30 H2 1.0522 1.6460 -0.1205 H 1 <0> 0.0637 31 H3 -0.5589 1.7866 -0.8641 H 1 <0> 0.1175 32 H4 -0.3796 1.9151 0.9021 H 1 <0> 0.0637 33 H5 1.2887 1.2013 1.8930 H 1 <0> 0.1589 34 H6 0.8225 -3.7020 2.4982 H 1 <0> 0.1676 35 H7 -0.9968 -4.2865 1.6699 H 1 <0> 0.0687 36 H8 -1.1901 -4.5555 -0.0789 H 1 <0> 0.1206 37 H9 0.4349 -4.5557 0.6473 H 1 <0> 0.0686 38 H10 2.3610 2.0659 3.1793 H 1 <0> 0.4288 39 H11 3.3342 2.0720 4.5489 H 1 <0> 0.4309 40 H12 3.1168 -4.1519 7.2054 H 1 <0> 0.1101 41 H13 3.1810 -4.2861 5.4286 H 1 <0> 0.0922 42 H14 5.1071 -5.4261 6.6725 H 1 <0> 0.1221 43 H15 5.6031 -4.2401 5.4371 H 1 <0> 0.0811 44 H16 6.3239 -1.7058 8.1980 H 1 <0> 0.1136 45 H17 6.3881 -1.8399 6.4212 H 1 <0> 0.0855 46 H18 4.4056 -0.5666 6.9489 H 1 <0> 0.1276 47 H19 3.9081 -1.7484 8.1878 H 1 <0> 0.0973 48 H20 8.6778 -3.1927 7.9528 H 1 <0> 0.0829 49 H21 8.1271 -1.6407 8.6687 H 1 <0> 0.0945 50 H22 10.4436 -2.8133 9.5453 H 1 <0> 0.0923 51 H23 9.3329 -2.0281 10.7193 H 1 <0> 0.0872 52 H24 9.5297 -4.9951 9.9637 H 1 <0> 0.0669 53 H25 9.4400 -4.2710 11.5978 H 1 <0> 0.0978 54 H26 2.2545 -3.4365 4.4465 H 1 <0> 0.4347 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 33 1 10 5 14 ar 11 5 6 ar 12 6 7 ar 13 6 11 ar 14 7 8 ar 15 7 34 1 16 8 9 1 17 9 10 1 18 10 35 1 19 10 36 1 20 10 37 1 21 11 12 ar 22 11 54 1 23 12 13 ar 24 12 16 1 25 13 14 ar 26 14 15 1 27 15 38 1 28 15 39 1 29 16 21 1 30 16 17 1 31 17 18 1 32 17 40 1 33 17 41 1 34 18 19 1 35 18 42 1 36 18 43 1 37 19 20 1 38 19 22 am 39 20 21 1 40 20 44 1 41 20 45 1 42 21 46 1 43 21 47 1 44 22 23 2 45 22 24 1 46 24 25 1 47 24 29 1 48 24 26 1 49 26 27 1 50 26 48 1 51 26 49 1 52 27 28 1 53 27 50 1 54 27 51 1 55 28 29 1 56 28 52 1 57 28 53 1 @MOLECULE ZINC04016817 60 62 0 0 0 SMALL USER_CHARGES 1-[(3,4-diethoxyphenyl)methylene]-6,7-diethoxy-3,4-dihydro-2H-isoquinoline @ATOM 1 C1 5.8694 2.3943 -0.8713 C.3 1 <0> -0.1519 2 C2 4.6625 1.4540 -0.8665 C.3 1 <0> 0.0535 3 O1 3.5333 2.1313 -0.3115 O.3 1 <0> -0.3062 4 C3 2.3698 1.4309 -0.2340 C.ar 1 <0> 0.1052 5 C4 2.3208 0.1198 -0.6838 C.ar 1 <0> -0.1782 6 C5 1.1439 -0.5954 -0.6083 C.ar 1 <0> -0.0892 7 C6 -0.0035 0.0016 -0.0772 C.ar 1 <0> -0.0649 8 C7 0.0470 1.3233 0.3759 C.ar 1 <0> -0.1628 9 C8 1.2311 2.0327 0.2964 C.ar 1 <0> 0.0951 10 O2 1.2839 3.3186 0.7357 O.3 1 <0> -0.3059 11 C9 0.0786 3.8725 1.2671 C.3 1 <0> 0.0537 12 C10 0.3312 5.3162 1.7064 C.3 1 <0> -0.1522 13 C11 -1.2612 -0.7592 0.0042 C.3 1 <0> -0.0658 14 C12 -1.2440 -2.1060 -0.0998 C.2 1 <0> 0.2264 15 C13 -2.4934 -2.8982 -0.2001 C.ar 1 <0> -0.1088 16 C14 -3.7292 -2.2683 -0.0526 C.ar 1 <0> -0.1504 17 C15 -4.8934 -3.0063 -0.1596 C.ar 1 <0> 0.1005 18 C16 -4.8244 -4.3736 -0.4195 C.ar 1 <0> 0.1293 19 C17 -3.5956 -4.9963 -0.5676 C.ar 1 <0> -0.1796 20 C18 -2.4249 -4.2671 -0.4600 C.ar 1 <0> -0.0379 21 C19 -1.1050 -4.9725 -0.6186 C.3 1 <0> -0.1044 22 C20 -0.0025 -3.9952 -1.0225 C.3 1 <0> 0.0357 23 N1 -0.0407 -2.8321 -0.1188 N.2 1 <0> -0.5424 24 O3 -5.9683 -5.1000 -0.5278 O.3 1 <0> -0.3004 25 C21 -5.8270 -6.4968 -0.7946 C.3 1 <0> 0.0512 26 C22 -7.2115 -7.1420 -0.8816 C.3 1 <0> -0.1524 27 O4 -6.1017 -2.3998 -0.0120 O.3 1 <0> -0.3014 28 C23 -6.0948 -0.9956 0.2528 C.3 1 <0> 0.0510 29 C24 -7.5343 -0.4948 0.3867 C.3 1 <0> -0.1524 30 H1 6.7308 1.8776 -1.2947 H 1 <0> 0.0778 31 H2 5.6419 3.2744 -1.4729 H 1 <0> 0.0660 32 H3 6.0954 2.7007 0.1500 H 1 <0> 0.0664 33 H4 4.8900 0.5739 -0.2650 H 1 <0> 0.0614 34 H5 4.4366 1.1475 -1.8878 H 1 <0> 0.0604 35 H6 3.2064 -0.3421 -1.0945 H 1 <0> 0.1330 36 H7 1.1088 -1.6163 -0.9590 H 1 <0> 0.1598 37 H8 -0.8376 1.7903 0.7828 H 1 <0> 0.1346 38 H9 -0.6973 3.8562 0.5017 H 1 <0> 0.0592 39 H10 -0.2448 3.2830 2.1250 H 1 <0> 0.0609 40 H11 1.1070 5.3327 2.4718 H 1 <0> 0.0665 41 H12 0.6546 5.9057 0.8485 H 1 <0> 0.0660 42 H13 -0.5882 5.7387 2.1119 H 1 <0> 0.0775 43 H14 -2.1977 -0.2406 0.1472 H 1 <0> 0.1328 44 H15 -3.7762 -1.2081 0.1480 H 1 <0> 0.1412 45 H16 -3.5515 -6.0566 -0.7684 H 1 <0> 0.1405 46 H17 -1.2003 -5.7408 -1.3859 H 1 <0> 0.0824 47 H18 -0.8360 -5.4442 0.3265 H 1 <0> 0.0835 48 H19 -0.1649 -3.6656 -2.0487 H 1 <0> 0.0667 49 H20 0.9681 -4.4853 -0.9458 H 1 <0> 0.0925 50 H21 -1.6494 -0.8605 -0.9118 H 1 <0> 0.0953 51 H22 -5.3017 -6.6348 -1.7397 H 1 <0> 0.0633 52 H23 -5.2580 -6.9644 0.0089 H 1 <0> 0.0634 53 H24 -7.1037 -8.2074 -1.0851 H 1 <0> 0.0801 54 H25 -7.7368 -7.0040 0.0634 H 1 <0> 0.0677 55 H26 -7.7805 -6.6744 -1.6852 H 1 <0> 0.0676 56 H27 -5.5554 -0.8034 1.1803 H 1 <0> 0.0633 57 H28 -5.6033 -0.4735 -0.5682 H 1 <0> 0.0611 58 H29 -7.5290 0.5763 0.5887 H 1 <0> 0.0799 59 H30 -8.0736 -0.6870 -0.5408 H 1 <0> 0.0673 60 H31 -8.0257 -1.0169 1.2076 H 1 <0> 0.0678 @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 9 ar 10 4 5 ar 11 5 6 ar 12 5 35 1 13 6 7 ar 14 6 36 1 15 7 8 ar 16 7 13 1 17 8 9 ar 18 8 37 1 19 9 10 1 20 10 11 1 21 11 12 1 22 11 38 1 23 11 39 1 24 12 40 1 25 12 41 1 26 12 42 1 27 13 43 1 28 13 50 1 29 13 14 1 30 14 15 1 31 14 23 2 32 15 20 ar 33 15 16 ar 34 16 17 ar 35 16 44 1 36 17 18 ar 37 17 27 1 38 18 19 ar 39 18 24 1 40 19 20 ar 41 19 45 1 42 20 21 1 43 21 22 1 44 21 46 1 45 21 47 1 46 22 48 1 47 22 49 1 48 22 23 1 49 24 25 1 50 25 26 1 51 25 51 1 52 25 52 1 53 26 53 1 54 26 54 1 55 26 55 1 56 27 28 1 57 28 29 1 58 28 56 1 59 28 57 1 60 29 58 1 61 29 59 1 62 29 60 1 @MOLECULE ZINC01846741 57 58 0 0 0 SMALL USER_CHARGES 5-[2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonamide @ATOM 1 C1 9.4813 3.9121 -2.8011 C.3 1 <0> -0.1520 2 C2 8.6524 4.9374 -3.5775 C.3 1 <0> 0.0517 3 O1 7.3084 4.4678 -3.7015 O.3 1 <0> -0.3113 4 C3 6.4344 5.2669 -4.3700 C.ar 1 <0> 0.1131 5 C4 6.8613 6.4760 -4.8954 C.ar 1 <0> -0.1716 6 C5 5.9717 7.2869 -5.5751 C.ar 1 <0> -0.0979 7 C6 4.6555 6.8943 -5.7329 C.ar 1 <0> -0.1167 8 C7 4.2244 5.6869 -5.2158 C.ar 1 <0> -0.1652 9 C8 5.1095 4.8720 -4.5285 C.ar 1 <0> 0.0797 10 O2 4.6858 3.6863 -4.0146 O.3 1 <0> -0.3176 11 C9 3.3125 3.3459 -4.2156 C.3 1 <0> 0.0237 12 C10 3.0243 1.9880 -3.5722 C.3 1 <0> 0.0024 13 C11 2.9208 0.8028 -1.4634 C.3 1 <0> 0.0286 14 H1 2.1247 0.2841 -1.9977 H 1 <0> 0.1427 15 C12 4.1888 -0.0532 -1.4814 C.3 1 <0> -0.1815 16 C13 2.4895 1.0451 -0.0156 C.3 1 <0> -0.0967 17 C14 1.1755 1.7827 0.0004 C.ar 1 <0> -0.1861 18 C15 1.1601 3.1655 0.0080 C.ar 1 <0> -0.0478 19 C16 -0.0430 3.8438 0.0231 C.ar 1 <0> -0.2155 20 C17 -1.2368 3.1367 0.0303 C.ar 1 <0> 0.2418 21 C18 -1.2187 1.7497 0.0173 C.ar 1 <0> -0.7036 22 C19 -0.0126 1.0758 0.0080 C.ar 1 <0> 0.0338 23 S1 -2.7325 0.8481 0.0201 S.o2 1 <0> 2.7055 24 O3 -3.5449 1.4152 -0.9986 O.2 1 <0> -0.9452 25 O4 -2.3847 -0.5296 0.0384 O.2 1 <0> -0.9583 26 N1 -3.4883 1.1645 1.4592 N.pl3 1 <0> -1.2411 27 O5 -2.4218 3.8018 0.0447 O.3 1 <0> -0.2982 28 C20 -2.3643 5.2296 0.0519 C.3 1 <0> 0.0200 29 H2 10.5064 4.2703 -2.7065 H 1 <0> 0.0838 30 H3 9.0517 3.7740 -1.8089 H 1 <0> 0.0649 31 H4 9.4762 2.9617 -3.3348 H 1 <0> 0.0671 32 H5 9.0820 5.0755 -4.5697 H 1 <0> 0.0661 33 H6 8.6574 5.8878 -3.0438 H 1 <0> 0.0651 34 H7 7.8892 6.7846 -4.7741 H 1 <0> 0.1407 35 H8 6.3057 8.2290 -5.9841 H 1 <0> 0.1348 36 H9 3.9636 7.5304 -6.2649 H 1 <0> 0.1337 37 H10 3.1968 5.3805 -5.3443 H 1 <0> 0.1343 38 H11 3.1038 3.2934 -5.2841 H 1 <0> 0.1107 39 H12 2.6791 4.1063 -3.7586 H 1 <0> 0.0837 40 H13 3.7182 1.2451 -3.9654 H 1 <0> 0.1457 41 H14 2.0019 1.6872 -3.8011 H 1 <0> 0.1505 42 H15 3.9889 -1.0089 -0.9970 H 1 <0> 0.1096 43 H16 4.4960 -0.2258 -2.5129 H 1 <0> 0.0842 44 H17 4.9849 0.4655 -0.9472 H 1 <0> 0.0845 45 H18 3.2468 1.6408 0.4942 H 1 <0> 0.1013 46 H19 2.3755 0.0886 0.4945 H 1 <0> 0.1269 47 H20 2.0896 3.7154 0.0024 H 1 <0> 0.1346 48 H21 -0.0545 4.9237 0.0290 H 1 <0> 0.1487 49 H22 0.0021 -0.0041 0.0020 H 1 <0> 0.1597 50 H23 -4.4568 1.1525 1.5113 H 1 <0> 0.4265 51 H24 -2.9624 1.3620 2.2500 H 1 <0> 0.4168 52 H25 -3.3764 5.6340 0.0633 H 1 <0> 0.1186 53 H26 -1.8281 5.5672 0.9388 H 1 <0> 0.0675 54 H27 -1.8444 5.5768 -0.8411 H 1 <0> 0.0664 55 N2 3.1929 2.0999 -2.1111 N.4 1 <0> -0.5225 56 H28 2.5395 2.8036 -1.7477 H 1 <0> 0.4215 57 H29 4.1563 2.3872 -1.9024 H 1 <0> 0.4382 @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 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 34 1 13 6 7 ar 14 6 35 1 15 7 8 ar 16 7 36 1 17 8 9 ar 18 8 37 1 19 9 10 1 20 10 11 1 21 11 12 1 22 11 38 1 23 11 39 1 24 12 40 1 25 12 41 1 26 12 55 1 27 13 14 1 28 13 15 1 29 13 16 1 30 13 55 1 31 15 42 1 32 15 43 1 33 15 44 1 34 16 17 1 35 16 45 1 36 16 46 1 37 17 22 ar 38 17 18 ar 39 18 19 ar 40 18 47 1 41 19 20 ar 42 19 48 1 43 20 21 ar 44 20 27 1 45 21 22 ar 46 21 23 1 47 22 49 1 48 23 24 2 49 23 25 2 50 23 26 1 51 26 50 1 52 26 51 1 53 27 28 1 54 28 52 1 55 28 53 1 56 28 54 1 57 55 56 1 58 55 57 1 @MOLECULE ZINC30690433 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2595 1.1637 -0.9852 C.3 1 <0> -0.0460 2 N1 -0.2314 -0.2709 -0.6701 N.4 1 <0> -0.3884 3 C2 0.1390 -1.0288 -1.8725 C.3 1 <0> -0.0031 4 C3 0.1501 -2.5246 -1.5496 C.3 1 <0> 0.0260 5 N2 1.1140 -2.7827 -0.4705 N.3 1 <0> -0.5386 6 C4 0.7701 -2.0112 0.7322 C.3 1 <0> 0.0194 7 C5 0.7539 -0.5197 0.3905 C.3 1 <0> -0.0039 8 C6 1.1954 -4.2183 -0.1697 C.3 1 <0> 0.0615 9 C7 2.3743 -4.4762 0.7709 C.3 1 <0> -0.1057 10 C8 2.4578 -5.9489 1.0796 C.2 1 <0> -0.1386 11 C9 3.6171 -6.6039 0.9155 C.2 1 <0> -0.0454 12 C10 3.5945 -8.0745 0.8065 C.ar 1 <0> -0.0406 13 C11 2.5045 -8.7754 1.3310 C.ar 1 <0> -0.1001 14 C12 2.4574 -10.1498 1.2443 C.ar 1 <0> -0.1058 15 C13 3.4904 -10.8445 0.6372 C.ar 1 <0> -0.0978 16 C14 4.5710 -10.1660 0.1154 C.ar 1 <0> -0.0843 17 C15 4.6338 -8.7758 0.1930 C.ar 1 <0> -0.1139 18 S1 6.0241 -7.9437 -0.4888 S.3 1 <0> 0.0686 19 C16 6.0146 -6.3435 0.2387 C.ar 1 <0> -0.0465 20 C17 4.8693 -5.8281 0.8445 C.ar 1 <0> -0.0690 21 C18 4.9049 -4.5479 1.4042 C.ar 1 <0> 0.0019 22 C19 6.0619 -3.8005 1.3528 C.ar 1 <0> -0.6851 23 C20 7.1955 -4.3144 0.7462 C.ar 1 <0> 0.0003 24 C21 7.1765 -5.5753 0.2013 C.ar 1 <0> -0.1132 25 S2 6.0982 -2.1872 2.0602 S.o2 1 <0> 2.6964 26 O1 7.1378 -1.4778 1.4005 O.2 1 <0> -0.9474 27 O2 4.7551 -1.7235 2.0831 O.2 1 <0> -0.9622 28 N3 6.5679 -2.3553 3.6392 N.pl3 1 <0> -1.0035 29 C22 7.9894 -2.3045 3.9900 C.3 1 <0> 0.0881 30 C23 5.5620 -2.5549 4.6854 C.3 1 <0> 0.0833 31 H1 0.7269 1.4807 -1.3238 H 1 <0> 0.1235 32 H2 -0.9906 1.3485 -1.7722 H 1 <0> 0.1236 33 H3 -0.5356 1.7262 -0.0933 H 1 <0> 0.1243 34 H4 -0.5856 -0.8331 -2.6629 H 1 <0> 0.1356 35 H5 1.1307 -0.7215 -2.2046 H 1 <0> 0.1381 36 H6 -0.8448 -2.8351 -1.2305 H 1 <0> 0.0606 37 H7 0.4394 -3.0863 -2.4378 H 1 <0> 0.1228 38 H8 -0.2145 -2.3133 1.0889 H 1 <0> 0.0602 39 H9 1.5118 -2.1984 1.5088 H 1 <0> 0.1304 40 H10 1.7424 -0.2149 0.0468 H 1 <0> 0.1408 41 H11 0.4852 0.0535 1.2778 H 1 <0> 0.1367 42 H12 0.2712 -4.5422 0.3089 H 1 <0> 0.0503 43 H13 1.3402 -4.7758 -1.0950 H 1 <0> 0.0907 44 H14 3.2985 -4.1523 0.2924 H 1 <0> 0.0962 45 H15 2.2295 -3.9187 1.6963 H 1 <0> 0.0832 46 H16 1.5845 -6.4770 1.4328 H 1 <0> 0.1308 47 H17 1.6971 -8.2380 1.8059 H 1 <0> 0.1306 48 H18 1.6131 -10.6866 1.6511 H 1 <0> 0.1339 49 H19 3.4493 -11.9218 0.5727 H 1 <0> 0.1369 50 H20 5.3730 -10.7144 -0.3562 H 1 <0> 0.1363 51 H21 4.0231 -4.1429 1.8782 H 1 <0> 0.1526 52 H22 8.0996 -3.7248 0.7085 H 1 <0> 0.1498 53 H23 8.0653 -5.9682 -0.2698 H 1 <0> 0.1458 54 H24 8.2739 -1.2746 4.2055 H 1 <0> 0.0666 55 H25 8.1689 -2.9228 4.8695 H 1 <0> 0.0790 56 H26 8.5830 -2.6784 3.1558 H 1 <0> 0.0739 57 H27 4.5685 -2.5647 4.2371 H 1 <0> 0.0820 58 H28 5.7435 -3.5052 5.1874 H 1 <0> 0.0652 59 H29 5.6256 -1.7432 5.4101 H 1 <0> 0.0717 60 H30 -1.1444 -0.5640 -0.3561 H 1 <0> 0.4213 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 7 1 6 2 3 1 7 2 60 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 8 1 16 6 7 1 17 6 38 1 18 6 39 1 19 7 40 1 20 7 41 1 21 8 9 1 22 8 42 1 23 8 43 1 24 9 10 1 25 9 44 1 26 9 45 1 27 10 11 2 28 10 46 1 29 11 20 1 30 11 12 1 31 12 17 ar 32 12 13 ar 33 13 14 ar 34 13 47 1 35 14 15 ar 36 14 48 1 37 15 16 ar 38 15 49 1 39 16 17 ar 40 16 50 1 41 17 18 1 42 18 19 1 43 19 24 ar 44 19 20 ar 45 20 21 ar 46 21 22 ar 47 21 51 1 48 22 23 ar 49 22 25 1 50 23 24 ar 51 23 52 1 52 24 53 1 53 25 26 2 54 25 27 2 55 25 28 1 56 28 29 1 57 28 30 1 58 29 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 30 59 1 @MOLECULE ZINC01544807 25 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0186 1.5216 0.0104 C.3 1 <0> -0.1431 2 C2 1.2815 2.3325 0.0023 C.3 1 <0> -0.0514 3 S1 2.5388 1.2528 0.8324 S.3 1 <0> -0.2169 4 S2 1.7599 -0.5564 0.1294 S.3 1 <0> -0.1609 5 C3 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0264 6 H1 -0.5658 -0.3846 0.8510 H 1 <0> 0.1110 7 C4 -0.6091 -0.5219 -1.3015 C.3 1 <0> -0.1052 8 C5 -0.6997 -2.0484 -1.2512 C.3 1 <0> -0.1224 9 C6 -1.3109 -2.5663 -2.5547 C.3 1 <0> -0.0906 10 C7 -1.4015 -4.0928 -2.5044 C.3 1 <0> -0.1841 11 C8 -2.0035 -4.6029 -3.7883 C.2 1 <0> 0.4878 12 O1 -2.3298 -3.8182 -4.6625 O.co2 1 <0> -0.7002 13 O2 -2.1642 -5.8002 -3.9528 O.co2 1 <0> -0.7085 14 H2 -0.5824 1.8293 0.8911 H 1 <0> 0.0829 15 H3 -0.5991 1.8387 -0.8560 H 1 <0> 0.0968 16 H4 1.5859 2.5478 -1.0219 H 1 <0> 0.1009 17 H5 1.1519 3.2593 0.5612 H 1 <0> 0.1206 18 H6 -1.6074 -0.1026 -1.4265 H 1 <0> 0.0826 19 H7 0.0184 -0.2227 -2.1410 H 1 <0> 0.0785 20 H8 0.2986 -2.4677 -1.1262 H 1 <0> 0.0609 21 H9 -1.3272 -2.3477 -0.4116 H 1 <0> 0.0588 22 H10 -2.3092 -2.1470 -2.6796 H 1 <0> 0.0592 23 H11 -0.6834 -2.2671 -3.3942 H 1 <0> 0.0599 24 H12 -0.4031 -4.5121 -2.3794 H 1 <0> 0.0552 25 H13 -2.0289 -4.3920 -1.6648 H 1 <0> 0.0546 @BOND 1 1 5 1 2 1 2 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 4 1 9 4 5 1 10 5 6 1 11 5 7 1 12 7 8 1 13 7 18 1 14 7 19 1 15 8 9 1 16 8 20 1 17 8 21 1 18 9 10 1 19 9 22 1 20 9 23 1 21 10 11 1 22 10 24 1 23 10 25 1 24 11 12 2 25 11 13 1 @MOLECULE ZINC15111008 56 56 0 0 0 SMALL USER_CHARGES (Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoic acid @ATOM 1 C1 4.9789 -8.9398 4.9273 C.3 1 <0> -0.1533 2 C2 4.8403 -7.4162 4.9064 C.3 1 <0> -0.1263 3 C3 3.8426 -7.0097 3.8201 C.3 1 <0> -0.1200 4 C4 3.7040 -5.4861 3.7992 C.3 1 <0> -0.1179 5 C5 2.7062 -5.0796 2.7129 C.3 1 <0> -0.1465 6 C6 2.5676 -3.5561 2.6919 C.3 1 <0> 0.1379 7 H1 2.2955 -3.2023 3.6864 H 1 <0> 0.0980 8 C7 1.4961 -3.1626 1.7081 C.2 1 <0> -0.1951 9 C8 0.4447 -2.4963 2.1165 C.2 1 <0> -0.1124 10 C9 -0.6269 -2.1028 1.1326 C.3 1 <0> -0.0530 11 H2 -0.3955 -2.4905 0.1406 H 1 <0> 0.1011 12 C10 -2.0148 -2.6064 1.6040 C.3 1 <0> 0.1102 13 H3 -2.1884 -3.6305 1.2735 H 1 <0> 0.0774 14 C11 -2.9812 -1.6268 0.8929 C.3 1 <0> -0.2106 15 C12 -2.2689 -0.2869 0.9464 C.2 1 <0> 0.3822 16 O1 -2.7873 0.8021 0.8853 O.2 1 <0> -0.4343 17 C13 -0.7880 -0.5690 1.0912 C.3 1 <0> -0.1224 18 H4 -0.4281 -0.1731 1.9360 H 1 <0> 0.0997 19 C14 -0.0269 0.0045 -0.1057 C.3 1 <0> -0.0856 20 C15 -0.0892 1.5097 -0.0661 C.2 1 <0> -0.1864 21 C16 1.0135 2.2131 -0.1406 C.2 1 <0> -0.1326 22 C17 2.3245 1.5302 -0.4337 C.3 1 <0> -0.1037 23 C18 2.9940 2.2048 -1.6327 C.3 1 <0> -0.0917 24 C19 4.3251 1.5115 -1.9303 C.3 1 <0> -0.1568 25 C20 4.9845 2.1759 -3.1113 C.2 1 <0> 0.4571 26 O2 4.4453 3.1084 -3.6587 O.co2 1 <0> -0.6422 27 O3 -2.1366 -2.5055 3.0242 O.3 1 <0> -0.5533 28 O4 3.8111 -2.9700 2.3016 O.3 1 <0> -0.5547 29 H5 4.0089 -9.3900 5.1381 H 1 <0> 0.0521 30 H6 5.3369 -9.2854 3.9575 H 1 <0> 0.0532 31 H7 5.6898 -9.2293 5.7013 H 1 <0> 0.0524 32 H8 5.8104 -6.9660 4.6956 H 1 <0> 0.0618 33 H9 4.4824 -7.0706 5.8762 H 1 <0> 0.0599 34 H10 2.8725 -7.4599 4.0309 H 1 <0> 0.0586 35 H11 4.2005 -7.3553 2.8503 H 1 <0> 0.0603 36 H12 4.6740 -5.0359 3.5884 H 1 <0> 0.0697 37 H13 3.3461 -5.1405 4.7690 H 1 <0> 0.0600 38 H14 1.7362 -5.5298 2.9236 H 1 <0> 0.0700 39 H15 3.0642 -5.4253 1.7430 H 1 <0> 0.0660 40 H16 1.5949 -3.4299 0.6664 H 1 <0> 0.1121 41 H17 0.3459 -2.2290 3.1582 H 1 <0> 0.1185 42 H18 -3.1409 -1.9375 -0.0441 H 1 <0> 0.1035 43 H19 -3.9307 -1.5748 1.4257 H 1 <0> 0.0951 44 H20 -0.4802 -0.3537 -1.0300 H 1 <0> 0.0692 45 H21 1.0136 -0.3173 -0.0628 H 1 <0> 0.0931 46 H22 -1.0432 2.0087 0.0191 H 1 <0> 0.1147 47 H23 0.9830 3.2824 0.0082 H 1 <0> 0.1082 48 H24 2.9763 1.6060 0.4366 H 1 <0> 0.0669 49 H25 2.1439 0.4797 -0.6620 H 1 <0> 0.0698 50 H26 2.3422 2.1289 -2.5030 H 1 <0> 0.0594 51 H27 3.1746 3.2552 -1.4045 H 1 <0> 0.0600 52 H28 4.9769 1.5873 -1.0600 H 1 <0> 0.0626 53 H29 4.1445 0.4610 -2.1586 H 1 <0> 0.0610 54 H30 -2.9879 -2.8086 3.3684 H 1 <0> 0.3798 55 H31 4.1155 -3.2409 1.4246 H 1 <0> 0.3767 56 O5 6.1710 1.7319 -3.5550 O.co2 1 <0> -0.7795 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 1 18 6 8 1 19 6 28 1 20 8 9 2 21 8 40 1 22 9 10 1 23 9 41 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 27 1 30 14 15 1 31 14 42 1 32 14 43 1 33 15 16 2 34 15 17 1 35 17 18 1 36 17 19 1 37 19 20 1 38 19 44 1 39 19 45 1 40 20 21 2 41 20 46 1 42 21 22 1 43 21 47 1 44 22 23 1 45 22 48 1 46 22 49 1 47 23 24 1 48 23 50 1 49 23 51 1 50 24 25 1 51 24 52 1 52 24 53 1 53 25 26 2 54 25 56 1 55 27 54 1 56 28 55 1 @MOLECULE ZINC15111010 56 56 0 0 0 SMALL USER_CHARGES (Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]hept-5-enoic acid @ATOM 1 C1 -3.1126 7.9286 -4.1141 C.3 1 <0> -0.1533 2 C2 -2.2725 7.4362 -2.9340 C.3 1 <0> -0.1264 3 C3 -2.3603 5.9113 -2.8465 C.3 1 <0> -0.1200 4 C4 -1.5202 5.4189 -1.6664 C.3 1 <0> -0.1185 5 C5 -1.6081 3.8939 -1.5789 C.3 1 <0> -0.1439 6 C6 -0.7680 3.4016 -0.3988 C.3 1 <0> 0.1357 7 H1 -1.0881 3.9083 0.5116 H 1 <0> 0.1082 8 C7 -0.9516 1.9146 -0.2371 C.2 1 <0> -0.1984 9 C8 0.0917 1.1224 -0.2319 C.2 1 <0> -0.1234 10 C9 -0.0919 -0.3646 -0.0703 C.3 1 <0> -0.0513 11 H2 -1.1498 -0.6109 0.0216 H 1 <0> 0.1000 12 C10 0.5425 -1.1244 -1.2629 C.3 1 <0> 0.1100 13 H3 -0.1607 -1.2006 -2.0922 H 1 <0> 0.0774 14 C11 0.8299 -2.5190 -0.6492 C.3 1 <0> -0.2112 15 C12 1.2686 -2.2256 0.7745 C.2 1 <0> 0.3818 16 O1 1.9509 -2.9355 1.4738 O.2 1 <0> -0.4352 17 C13 0.6926 -0.8776 1.1550 C.3 1 <0> -0.1219 18 H4 1.4184 -0.2281 1.3819 H 1 <0> 0.0998 19 C14 -0.2482 -1.0301 2.3519 C.3 1 <0> -0.0856 20 C15 0.5492 -1.4129 3.5721 C.2 1 <0> -0.1856 21 C16 0.4279 -0.7206 4.6775 C.2 1 <0> -0.1334 22 C17 -0.6272 0.3501 4.7842 C.3 1 <0> -0.1040 23 C18 -1.4856 0.0985 6.0254 C.3 1 <0> -0.0919 24 C19 -2.5568 1.1855 6.1337 C.3 1 <0> -0.1573 25 C20 -3.4023 0.9376 7.3563 C.2 1 <0> 0.4573 26 O2 -3.1717 -0.0111 8.0680 O.co2 1 <0> -0.6418 27 O3 1.7555 -0.4943 -1.6795 O.3 1 <0> -0.5525 28 O4 0.6106 3.6874 -0.6433 O.3 1 <0> -0.5567 29 H5 -2.7348 7.4893 -5.0374 H 1 <0> 0.0520 30 H6 -4.1515 7.6322 -3.9693 H 1 <0> 0.0532 31 H7 -3.0501 9.0150 -4.1764 H 1 <0> 0.0524 32 H8 -2.6503 7.8755 -2.0107 H 1 <0> 0.0616 33 H9 -1.2336 7.7326 -3.0788 H 1 <0> 0.0604 34 H10 -1.9825 5.4720 -3.7698 H 1 <0> 0.0585 35 H11 -3.3992 5.6149 -2.7017 H 1 <0> 0.0602 36 H12 -1.8981 5.8581 -0.7431 H 1 <0> 0.0628 37 H13 -0.4814 5.7153 -1.8112 H 1 <0> 0.0677 38 H14 -1.2302 3.4547 -2.5022 H 1 <0> 0.0640 39 H15 -2.6469 3.5975 -1.4341 H 1 <0> 0.0722 40 H16 -1.9435 1.5019 -0.1256 H 1 <0> 0.1155 41 H17 1.0832 1.5346 -0.3479 H 1 <0> 0.1255 42 H18 1.5425 -2.9767 -1.1809 H 1 <0> 0.0867 43 H19 -0.0736 -3.1288 -0.6511 H 1 <0> 0.1127 44 H20 -0.7602 -0.0852 2.5343 H 1 <0> 0.0924 45 H21 -0.9832 -1.8066 2.1398 H 1 <0> 0.0694 46 H22 1.2205 -2.2581 3.5351 H 1 <0> 0.1149 47 H23 1.0841 -0.9172 5.5125 H 1 <0> 0.1082 48 H24 -0.1479 1.3257 4.8656 H 1 <0> 0.0663 49 H25 -1.2581 0.3283 3.8956 H 1 <0> 0.0698 50 H26 -1.9649 -0.8771 5.9440 H 1 <0> 0.0598 51 H27 -0.8547 0.1203 6.9140 H 1 <0> 0.0602 52 H28 -2.0774 2.1611 6.2151 H 1 <0> 0.0622 53 H29 -3.1877 1.1637 5.2451 H 1 <0> 0.0611 54 H30 2.1909 -0.9325 -2.4234 H 1 <0> 0.3793 55 H31 0.9640 3.2680 -1.4398 H 1 <0> 0.3728 56 O5 -4.4114 1.7709 7.6546 O.co2 1 <0> -0.7795 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 1 18 6 8 1 19 6 28 1 20 8 9 2 21 8 40 1 22 9 10 1 23 9 41 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 27 1 30 14 15 1 31 14 42 1 32 14 43 1 33 15 16 2 34 15 17 1 35 17 18 1 36 17 19 1 37 19 20 1 38 19 44 1 39 19 45 1 40 20 21 2 41 20 46 1 42 21 22 1 43 21 47 1 44 22 23 1 45 22 48 1 46 22 49 1 47 23 24 1 48 23 50 1 49 23 51 1 50 24 25 1 51 24 52 1 52 24 53 1 53 25 26 2 54 25 56 1 55 27 54 1 56 28 55 1 @MOLECULE ZINC04521470 55 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4451 2.1287 0.0861 C.3 1 <0> -0.1538 2 C2 -0.4043 0.6196 -0.1629 C.3 1 <0> -0.1262 3 C3 -1.7788 0.0165 0.1335 C.3 1 <0> -0.1212 4 C4 -1.7380 -1.4926 -0.1154 C.3 1 <0> -0.1148 5 C5 -3.1125 -2.0957 0.1810 C.3 1 <0> -0.1015 6 C6 -3.0723 -3.5821 -0.0643 C.2 1 <0> -0.1627 7 C7 -3.4782 -4.4106 0.8657 C.2 1 <0> -0.1489 8 C8 -4.1352 -3.8794 2.1136 C.3 1 <0> -0.0841 9 C9 -5.4655 -4.5598 2.3095 C.2 1 <0> -0.1569 10 C10 -5.7479 -5.1285 3.4552 C.2 1 <0> -0.1459 11 C11 -4.8158 -4.9643 4.6280 C.3 1 <0> -0.0847 12 C12 -5.5882 -4.4497 5.8153 C.2 1 <0> -0.1608 13 C13 -5.5275 -5.0828 6.9605 C.2 1 <0> -0.1499 14 C14 -4.5540 -6.2186 7.1430 C.3 1 <0> -0.1038 15 C15 -3.7006 -5.9640 8.3871 C.3 1 <0> -0.1123 16 C16 -2.7123 -7.1171 8.5724 C.3 1 <0> -0.1194 17 C17 -1.8589 -6.8625 9.8165 C.3 1 <0> -0.1204 18 C18 -0.8706 -8.0156 10.0018 C.3 1 <0> -0.0934 19 C19 -0.0172 -7.7610 11.2459 C.3 1 <0> -0.1840 20 C20 0.9563 -8.8968 11.4284 C.2 1 <0> 0.4873 21 O1 0.9666 -9.8240 10.6367 O.co2 1 <0> -0.7001 22 O2 1.7336 -8.8886 12.3677 O.co2 1 <0> -0.7101 23 H1 0.5341 2.5584 -0.1250 H 1 <0> 0.0529 24 H2 -1.1902 2.5845 -0.5659 H 1 <0> 0.0524 25 H3 -0.7083 2.3183 1.1267 H 1 <0> 0.0538 26 H4 -0.1410 0.4301 -1.2035 H 1 <0> 0.0599 27 H5 0.3408 0.1638 0.4892 H 1 <0> 0.0616 28 H6 -2.0420 0.2061 1.1742 H 1 <0> 0.0616 29 H7 -2.5238 0.4723 -0.5185 H 1 <0> 0.0602 30 H8 -1.4747 -1.6821 -1.1560 H 1 <0> 0.0607 31 H9 -0.9929 -1.9484 0.5366 H 1 <0> 0.0631 32 H10 -3.3757 -1.9061 1.2216 H 1 <0> 0.0761 33 H11 -3.8575 -1.6399 -0.4711 H 1 <0> 0.0671 34 H12 -2.7089 -3.9642 -1.0068 H 1 <0> 0.1078 35 H13 -3.3419 -5.4743 0.7382 H 1 <0> 0.1090 36 H14 -3.4955 -4.0777 2.9736 H 1 <0> 0.0850 37 H15 -4.2878 -2.8047 2.0145 H 1 <0> 0.0827 38 H16 -6.1861 -4.5784 1.5052 H 1 <0> 0.1078 39 H17 -6.6487 -5.7151 3.5594 H 1 <0> 0.1090 40 H18 -4.3693 -5.9275 4.8748 H 1 <0> 0.0865 41 H19 -4.0296 -4.2546 4.3706 H 1 <0> 0.0821 42 H20 -6.1917 -3.5589 5.7220 H 1 <0> 0.1062 43 H21 -6.1751 -4.7907 7.7740 H 1 <0> 0.1079 44 H22 -5.1034 -7.1521 7.2641 H 1 <0> 0.0691 45 H23 -3.9083 -6.2879 6.2675 H 1 <0> 0.0752 46 H24 -3.1512 -5.0304 8.2661 H 1 <0> 0.0599 47 H25 -4.3463 -5.8946 9.2626 H 1 <0> 0.0597 48 H26 -3.2617 -8.0507 8.6935 H 1 <0> 0.0602 49 H27 -2.0666 -7.1864 7.6969 H 1 <0> 0.0598 50 H28 -1.3095 -5.9289 9.6954 H 1 <0> 0.0539 51 H29 -2.5046 -6.7932 10.6920 H 1 <0> 0.0539 52 H30 -1.4200 -8.9492 10.1229 H 1 <0> 0.0571 53 H31 -0.2249 -8.0849 9.1263 H 1 <0> 0.0571 54 H32 0.5322 -6.8275 11.1248 H 1 <0> 0.0540 55 H33 -0.6629 -7.6917 12.1214 H 1 <0> 0.0540 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 3 1 6 2 26 1 7 2 27 1 8 3 4 1 9 3 28 1 10 3 29 1 11 4 5 1 12 4 30 1 13 4 31 1 14 5 6 1 15 5 32 1 16 5 33 1 17 6 7 2 18 6 34 1 19 7 8 1 20 7 35 1 21 8 9 1 22 8 36 1 23 8 37 1 24 9 10 2 25 9 38 1 26 10 11 1 27 10 39 1 28 11 12 1 29 11 40 1 30 11 41 1 31 12 13 2 32 12 42 1 33 13 14 1 34 13 43 1 35 14 15 1 36 14 44 1 37 14 45 1 38 15 16 1 39 15 46 1 40 15 47 1 41 16 17 1 42 16 48 1 43 16 49 1 44 17 18 1 45 17 50 1 46 17 51 1 47 18 19 1 48 18 52 1 49 18 53 1 50 19 20 1 51 19 54 1 52 19 55 1 53 20 21 2 54 20 22 1 @MOLECULE ZINC04097286 65 69 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2830 2.0087 -2.6783 C.3 1 <0> -0.1526 2 C2 1.6861 0.6415 -2.3385 C.3 1 <0> -0.1210 3 C3 2.4675 -0.4521 -3.0695 C.3 1 <0> -0.1200 4 C4 1.8706 -1.8192 -2.7297 C.3 1 <0> 0.2267 5 H1 1.8348 -1.9541 -1.6487 H 1 <0> 0.0806 6 O1 0.5454 -1.9348 -3.2884 O.3 1 <0> -0.3618 7 C5 0.3272 -3.3633 -3.3524 C.3 1 <0> 0.0653 8 H2 -0.4354 -3.6428 -4.0793 H 1 <0> 0.1279 9 C6 0.0051 -3.8660 -1.9243 C.3 1 <0> -0.1365 10 C7 1.2711 -4.5689 -1.4462 C.3 1 <0> -0.0870 11 H3 1.9438 -3.8445 -0.9869 H 1 <0> 0.0774 12 C8 1.0766 -5.7499 -0.5151 C.3 1 <0> -0.0767 13 H4 0.4834 -6.5166 -1.0135 H 1 <0> 0.1035 14 C9 0.3661 -5.2978 0.7621 C.3 1 <0> -0.1139 15 C10 0.1315 -6.5053 1.6755 C.3 1 <0> -0.0943 16 C11 1.4686 -7.1798 1.9188 C.2 1 <0> -0.0253 17 C12 1.8423 -7.4333 3.1653 C.2 1 <0> -0.2307 18 C13 3.1406 -8.0669 3.4428 C.2 1 <0> 0.4075 19 O2 3.4703 -8.3369 4.5826 O.2 1 <0> -0.4605 20 C14 4.0320 -8.3674 2.3098 C.2 1 <0> -0.2209 21 C15 3.6353 -8.1122 1.0729 C.2 1 <0> -0.0632 22 C16 2.3071 -7.5324 0.7259 C.3 1 <0> -0.0101 23 C17 2.4688 -6.3088 -0.1796 C.3 1 <0> -0.0499 24 H5 3.0391 -5.5521 0.3591 H 1 <0> 0.0825 25 C18 3.2401 -6.6907 -1.4394 C.3 1 <0> 0.1113 26 H6 4.2499 -6.9916 -1.1605 H 1 <0> 0.0597 27 C19 3.3220 -5.5206 -2.4322 C.3 1 <0> -0.1304 28 C20 1.8979 -5.1082 -2.7589 C.3 1 <0> -0.0483 29 C21 1.7449 -3.9088 -3.7174 C.3 1 <0> 0.0456 30 O3 2.6524 -2.8635 -3.3325 O.3 1 <0> -0.3561 31 C22 1.8662 -4.2896 -5.1704 C.2 1 <0> 0.3721 32 O4 1.6445 -5.4247 -5.5177 O.2 1 <0> -0.4021 33 C23 2.2641 -3.2537 -6.1901 C.3 1 <0> 0.0303 34 O5 2.3097 -3.8540 -7.4861 O.3 1 <0> -0.5558 35 C24 1.1030 -6.3091 -3.2753 C.3 1 <0> -0.1455 36 O6 2.5840 -7.7915 -2.0718 O.3 1 <0> -0.5453 37 C25 1.5412 -8.5740 -0.0922 C.3 1 <0> -0.1343 38 H7 3.3268 2.0372 -2.3656 H 1 <0> 0.0551 39 H8 2.2212 2.1750 -3.7537 H 1 <0> 0.0555 40 H9 1.7263 2.7878 -2.1575 H 1 <0> 0.0578 41 H10 1.7479 0.4752 -1.2631 H 1 <0> 0.0631 42 H11 0.6423 0.6130 -2.6512 H 1 <0> 0.0708 43 H12 2.4057 -0.2857 -4.1449 H 1 <0> 0.0777 44 H13 3.5113 -0.4235 -2.7568 H 1 <0> 0.0859 45 H14 -0.2286 -3.0246 -1.2720 H 1 <0> 0.0873 46 H15 -0.8289 -4.5672 -1.9504 H 1 <0> 0.0874 47 H16 0.9839 -4.5649 1.2810 H 1 <0> 0.0663 48 H17 -0.5919 -4.8465 0.5040 H 1 <0> 0.0751 49 H18 -0.2910 -6.1729 2.6237 H 1 <0> 0.0804 50 H19 -0.5511 -7.2047 1.1928 H 1 <0> 0.0867 51 H20 1.1881 -7.1722 3.9840 H 1 <0> 0.1356 52 H21 5.0077 -8.7949 2.4877 H 1 <0> 0.1377 53 H22 4.3165 -8.3374 0.2656 H 1 <0> 0.1257 54 H23 3.8555 -4.6854 -1.9784 H 1 <0> 0.0803 55 H24 3.8336 -5.8395 -3.3404 H 1 <0> 0.0704 56 H25 1.5338 -2.4445 -6.1900 H 1 <0> 0.0821 57 H26 3.2474 -2.8558 -5.9392 H 1 <0> 0.0874 58 H27 2.5597 -3.2440 -8.1935 H 1 <0> 0.3874 59 H28 0.1498 -5.9675 -3.6789 H 1 <0> 0.0384 60 H29 1.6706 -6.8108 -4.0590 H 1 <0> 0.0732 61 H30 0.9221 -7.0047 -2.4557 H 1 <0> 0.0998 62 H31 3.0157 -8.0936 -2.8826 H 1 <0> 0.3709 63 H32 0.7606 -8.0796 -0.6704 H 1 <0> 0.0753 64 H33 2.2285 -9.0815 -0.7691 H 1 <0> 0.0953 65 H34 1.0888 -9.3031 0.5801 H 1 <0> 0.0432 @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 30 1 13 4 6 1 14 6 7 1 15 7 8 1 16 7 29 1 17 7 9 1 18 9 10 1 19 9 45 1 20 9 46 1 21 10 11 1 22 10 28 1 23 10 12 1 24 12 13 1 25 12 23 1 26 12 14 1 27 14 15 1 28 14 47 1 29 14 48 1 30 15 16 1 31 15 49 1 32 15 50 1 33 16 22 1 34 16 17 2 35 17 18 1 36 17 51 1 37 18 19 2 38 18 20 1 39 20 21 2 40 20 52 1 41 21 22 1 42 21 53 1 43 22 23 1 44 22 37 1 45 23 24 1 46 23 25 1 47 25 26 1 48 25 27 1 49 25 36 1 50 27 28 1 51 27 54 1 52 27 55 1 53 28 29 1 54 28 35 1 55 29 30 1 56 29 31 1 57 31 32 2 58 31 33 1 59 33 34 1 60 33 56 1 61 33 57 1 62 34 58 1 63 35 59 1 64 35 60 1 65 35 61 1 66 36 62 1 67 37 63 1 68 37 64 1 69 37 65 1 @MOLECULE ZINC01543916 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1681 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1103 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1767 4 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.0428 5 H1 -1.9605 -0.1726 -0.8702 H 1 <0> 0.1813 6 C5 -1.4129 -2.0405 0.0046 C.2 1 <0> 0.4522 7 O1 -1.5765 -2.6526 1.0334 O.2 1 <0> -0.4954 8 O2 -1.2129 -2.7027 -1.1457 O.3 1 <0> -0.2838 9 C6 -1.2058 -4.1301 -1.0798 C.3 1 <0> 0.0735 10 C7 -0.9657 -4.7040 -2.4776 C.3 1 <0> 0.1017 11 H2 -1.0484 -5.7904 -2.4435 H 1 <0> 0.1134 12 C8 -2.0096 -4.1432 -3.4454 C.3 1 <0> 0.0512 13 O3 -1.9798 -2.7151 -3.4030 O.3 1 <0> -0.5508 14 O4 0.3420 -4.3397 -2.9240 O.3 1 <0> -0.3727 15 C9 0.9387 -5.2881 -3.8108 C.3 1 <0> 0.2959 16 N1 2.2694 -4.8186 -4.2045 N.pl3 1 <0> -0.4626 17 C10 2.8711 -3.6634 -3.7968 C.2 1 <0> 0.2226 18 N2 4.0487 -3.5638 -4.3407 N.2 1 <0> -0.4199 19 C11 4.2726 -4.6447 -5.1270 C.2 1 <0> -0.1417 20 C12 3.1389 -5.4611 -5.0435 C.2 1 <0> 0.3157 21 N3 3.0978 -6.6105 -5.7275 N.2 1 <0> -0.5896 22 C13 4.1077 -6.9911 -6.4777 C.2 1 <0> 0.6643 23 N4 5.2395 -6.2409 -6.5968 N.am 1 <0> -0.6567 24 H3 5.9668 -6.5506 -7.1590 H 1 <0> 0.4226 25 C14 5.3501 -5.0637 -5.9422 C.2 1 <0> 0.5948 26 O5 6.3590 -4.3864 -6.0408 O.2 1 <0> -0.5008 27 N5 4.0203 -8.1782 -7.1605 N.pl3 1 <0> -0.8146 28 N6 -2.1209 -0.0599 1.2215 N.4 1 <0> -0.6259 29 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0941 30 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0803 31 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0547 32 H7 0.5123 -0.3556 -0.8948 H 1 <0> 0.1345 33 H8 0.7568 -1.6008 1.2356 H 1 <0> 0.0719 34 H9 1.7647 -0.1336 1.2338 H 1 <0> 0.0950 35 H10 0.2319 -0.1594 2.1383 H 1 <0> 0.0565 36 H11 -0.4108 -4.4590 -0.4105 H 1 <0> 0.0895 37 H12 -2.1664 -4.4812 -0.7030 H 1 <0> 0.0967 38 H13 -1.7857 -4.4813 -4.4572 H 1 <0> 0.0583 39 H14 -2.9997 -4.4947 -3.1556 H 1 <0> 0.0630 40 H15 -2.6174 -2.2907 -3.9933 H 1 <0> 0.3795 41 H16 1.0273 -6.2508 -3.3072 H 1 <0> 0.0834 42 H17 0.3151 -5.3983 -4.6980 H 1 <0> 0.0822 43 H18 2.4348 -2.9401 -3.1238 H 1 <0> 0.2202 44 H19 3.2214 -8.7232 -7.0855 H 1 <0> 0.4303 45 H20 4.7574 -8.4724 -7.7182 H 1 <0> 0.4203 46 H21 -2.1346 0.9490 1.2270 H 1 <0> 0.4459 47 H22 -3.0675 -0.4091 1.2287 H 1 <0> 0.4410 48 H23 -1.6329 -0.3942 2.0389 H 1 <0> 0.4404 @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 6 1 13 4 28 1 14 6 7 2 15 6 8 1 16 8 9 1 17 9 10 1 18 9 36 1 19 9 37 1 20 10 11 1 21 10 12 1 22 10 14 1 23 12 13 1 24 12 38 1 25 12 39 1 26 13 40 1 27 14 15 1 28 15 16 1 29 15 41 1 30 15 42 1 31 16 20 1 32 16 17 1 33 17 18 2 34 17 43 1 35 18 19 1 36 19 25 1 37 19 20 2 38 20 21 1 39 21 22 2 40 22 23 1 41 22 27 1 42 23 24 1 43 23 25 am 44 25 26 2 45 27 44 1 46 27 45 1 47 28 46 1 48 28 47 1 49 28 48 1 @MOLECULE ZINC06507068 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0525 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.3858 3 C2 -1.3761 -0.5125 0.0124 C.3 1 <0> 0.1293 4 C3 -2.0274 -0.1389 1.2785 C.1 1 <0> -0.2961 5 C4 -2.5468 0.1591 2.2883 C.1 1 <0> -0.0579 6 C5 0.6897 -0.4778 -1.2066 C.3 1 <0> 0.0445 7 C6 2.1367 -0.0597 -1.1578 C.ar 1 <0> -0.1634 8 C7 2.5229 1.1569 -1.6885 C.ar 1 <0> -0.0960 9 C8 3.8502 1.5404 -1.6437 C.ar 1 <0> -0.1143 10 C9 4.7913 0.7075 -1.0679 C.ar 1 <0> -0.0829 11 C10 4.4049 -0.5088 -0.5364 C.ar 1 <0> -0.1134 12 C11 3.0769 -0.8904 -0.5774 C.ar 1 <0> -0.0933 13 H1 1.0047 1.8421 0.0024 H 1 <0> 0.1256 14 H2 -0.5450 1.8259 -0.8730 H 1 <0> 0.1240 15 H3 -0.5280 1.8163 0.9069 H 1 <0> 0.1215 16 H4 -1.9290 -0.0808 -0.8218 H 1 <0> 0.1478 17 H5 -1.3635 -1.5983 -0.0831 H 1 <0> 0.1488 18 H6 -3.0114 0.4257 3.1914 H 1 <0> 0.2363 19 H7 0.6270 -1.5648 -1.2578 H 1 <0> 0.1394 20 H8 0.2158 -0.0447 -2.0875 H 1 <0> 0.1387 21 H9 1.7877 1.8076 -2.1383 H 1 <0> 0.1317 22 H10 4.1521 2.4906 -2.0589 H 1 <0> 0.1366 23 H11 5.8284 1.0068 -1.0336 H 1 <0> 0.1364 24 H12 5.1402 -1.1596 -0.0869 H 1 <0> 0.1366 25 H13 2.7745 -1.8389 -0.1588 H 1 <0> 0.1318 26 H14 0.4901 -0.3383 0.8195 H 1 <0> 0.4268 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 6 1 7 2 26 1 8 3 4 1 9 3 16 1 10 3 17 1 11 4 5 3 12 5 18 1 13 6 7 1 14 6 19 1 15 6 20 1 16 7 12 ar 17 7 8 ar 18 8 9 ar 19 8 21 1 20 9 10 ar 21 9 22 1 22 10 11 ar 23 10 23 1 24 11 12 ar 25 11 24 1 26 12 25 1 @MOLECULE ZINC01543873 39 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0153 1.3806 0.0293 C.ar 1 <0> -0.1357 2 C2 0.1395 0.2185 0.7628 C.ar 1 <0> -0.1006 3 C3 1.3439 -0.4572 0.7427 C.ar 1 <0> -0.1222 4 C4 2.3999 0.0313 -0.0154 C.ar 1 <0> 0.1441 5 C5 2.2411 1.1983 -0.7512 C.ar 1 <0> -0.1477 6 C6 1.0343 1.8696 -0.7267 C.ar 1 <0> -0.1005 7 N1 3.6215 -0.6506 -0.0375 N.am 1 <0> -0.6779 8 C7 3.6447 -1.9949 0.0568 C.2 1 <0> 0.5113 9 O1 2.6055 -2.6203 0.0643 O.2 1 <0> -0.5177 10 C8 4.9618 -2.7209 0.1528 C.3 1 <0> -0.1403 11 C9 4.7083 -4.2267 0.2488 C.3 1 <0> -0.1053 12 C10 6.0454 -4.9638 0.3463 C.3 1 <0> -0.1207 13 C11 5.7919 -6.4696 0.4422 C.3 1 <0> -0.1198 14 C12 7.1291 -7.2067 0.5397 C.3 1 <0> -0.1062 15 C13 6.8756 -8.7125 0.6357 C.3 1 <0> -0.1272 16 C14 8.1927 -9.4386 0.7317 C.2 1 <0> 0.5212 17 O2 9.2318 -8.8132 0.7242 O.2 1 <0> -0.5195 18 N2 8.2158 -10.7828 0.8260 N.am 1 <0> -0.6001 19 O3 9.4534 -11.4650 0.9162 O.3 1 <0> -0.3208 20 H1 -0.9594 1.9049 0.0433 H 1 <0> 0.1238 21 H2 -0.6821 -0.1608 1.3522 H 1 <0> 0.1259 22 H3 1.4644 -1.3643 1.3164 H 1 <0> 0.1332 23 H4 3.0605 1.5809 -1.3416 H 1 <0> 0.1249 24 H5 0.9101 2.7772 -1.2987 H 1 <0> 0.1265 25 H6 4.4517 -0.1559 -0.1206 H 1 <0> 0.4115 26 H7 5.5591 -2.5088 -0.7339 H 1 <0> 0.0972 27 H8 5.4977 -2.3854 1.0407 H 1 <0> 0.0984 28 H9 4.1109 -4.4388 1.1355 H 1 <0> 0.0710 29 H10 4.1723 -4.5622 -0.6391 H 1 <0> 0.0711 30 H11 6.6428 -4.7517 -0.5405 H 1 <0> 0.0651 31 H12 6.5814 -4.6283 1.2342 H 1 <0> 0.0652 32 H13 5.1946 -6.6817 1.3290 H 1 <0> 0.0654 33 H14 5.2560 -6.8051 -0.4457 H 1 <0> 0.0654 34 H15 7.7264 -6.9946 -0.3470 H 1 <0> 0.0729 35 H16 7.6650 -6.8712 1.4276 H 1 <0> 0.0729 36 H17 6.2783 -8.9246 1.5224 H 1 <0> 0.0995 37 H18 6.3396 -9.0480 -0.2522 H 1 <0> 0.0995 38 H19 7.3847 -11.2830 0.8320 H 1 <0> 0.4083 39 H20 9.3689 -12.4262 0.9801 H 1 <0> 0.3877 @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 am 14 7 25 1 15 8 9 2 16 8 10 1 17 10 11 1 18 10 26 1 19 10 27 1 20 11 12 1 21 11 28 1 22 11 29 1 23 12 13 1 24 12 30 1 25 12 31 1 26 13 14 1 27 13 32 1 28 13 33 1 29 14 15 1 30 14 34 1 31 14 35 1 32 15 16 1 33 15 36 1 34 15 37 1 35 16 17 2 36 16 18 am 37 18 19 1 38 18 38 1 39 19 39 1 @MOLECULE ZINC08575811 48 49 0 0 0 SMALL USER_CHARGES 4-[1-hydroxy-2-(1-methyl-3-phenyl-propyl)amino-propyl]phenol @ATOM 1 C1 2.3016 0.3756 -4.3432 C.3 1 <0> -0.1812 2 C2 2.3746 1.6929 -3.5684 C.3 1 <0> 0.0269 3 H1 3.3871 1.8372 -3.1916 H 1 <0> 0.1378 4 C3 2.0059 2.8518 -4.4968 C.3 1 <0> -0.1430 5 C4 2.1990 4.1780 -3.7587 C.3 1 <0> -0.0887 6 C5 1.8359 5.3194 -4.6732 C.ar 1 <0> -0.1001 7 C6 2.8025 5.8970 -5.4750 C.ar 1 <0> -0.1130 8 C7 2.4683 6.9405 -6.3177 C.ar 1 <0> -0.1134 9 C8 1.1699 7.4137 -6.3506 C.ar 1 <0> -0.1116 10 C9 0.2045 6.8398 -5.5446 C.ar 1 <0> -0.1147 11 C10 0.5375 5.7925 -4.7060 C.ar 1 <0> -0.1174 12 C11 2.0508 1.0243 -1.2639 C.3 1 <0> -0.0065 13 H2 2.7455 0.2491 -1.5871 H 1 <0> 0.1497 14 C12 0.9619 0.4006 -0.3885 C.3 1 <0> -0.1954 15 C13 2.8069 2.0838 -0.4598 C.3 1 <0> 0.1417 16 H3 3.5224 2.5898 -1.1080 H 1 <0> 0.1288 17 C14 3.5406 1.4220 0.6781 C.ar 1 <0> -0.1517 18 C15 2.8613 1.0858 1.8345 C.ar 1 <0> -0.0903 19 C16 3.5303 0.4740 2.8769 C.ar 1 <0> -0.1401 20 C17 4.8874 0.2076 2.7672 C.ar 1 <0> 0.1325 21 C18 5.5679 0.5511 1.6081 C.ar 1 <0> -0.1405 22 C19 4.8930 1.1573 0.5662 C.ar 1 <0> -0.0820 23 O1 5.5492 -0.3883 3.7937 O.3 1 <0> -0.4970 24 O2 1.8795 3.0376 0.0620 O.3 1 <0> -0.5448 25 H4 2.6469 -0.4395 -3.7072 H 1 <0> 0.0814 26 H5 1.2713 0.1888 -4.6460 H 1 <0> 0.0825 27 H6 2.9346 0.4391 -5.2282 H 1 <0> 0.1077 28 H7 2.6473 2.8296 -5.3779 H 1 <0> 0.1152 29 H8 0.9644 2.7548 -4.8031 H 1 <0> 0.0914 30 H9 1.5576 4.2001 -2.8776 H 1 <0> 0.0686 31 H10 3.2406 4.2750 -3.4524 H 1 <0> 0.0866 32 H11 3.8179 5.5303 -5.4460 H 1 <0> 0.1227 33 H12 3.2224 7.3887 -6.9477 H 1 <0> 0.1273 34 H13 0.9096 8.2315 -7.0063 H 1 <0> 0.1273 35 H14 -0.8099 7.2095 -5.5703 H 1 <0> 0.1264 36 H15 -0.2168 5.3442 -4.0763 H 1 <0> 0.1187 37 H16 0.3574 -0.2788 -0.9895 H 1 <0> 0.0912 38 H17 1.4251 -0.1518 0.4291 H 1 <0> 0.1139 39 H18 0.3275 1.1880 0.0184 H 1 <0> 0.0833 40 H19 1.8059 1.2980 1.9214 H 1 <0> 0.1276 41 H20 2.9983 0.2072 3.7781 H 1 <0> 0.1384 42 H21 6.6245 0.3452 1.5204 H 1 <0> 0.1387 43 H22 5.4223 1.4249 -0.3364 H 1 <0> 0.1313 44 H23 5.9238 0.2326 4.4334 H 1 <0> 0.4025 45 H24 1.2119 2.6566 0.6488 H 1 <0> 0.3870 46 N1 1.4239 1.6544 -2.4411 N.4 1 <0> -0.5173 47 H25 0.5959 1.1123 -2.7147 H 1 <0> 0.4302 48 H26 1.1422 2.6125 -2.2027 H 1 <0> 0.4316 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 3 1 6 2 4 1 7 2 46 1 8 4 5 1 9 4 28 1 10 4 29 1 11 5 6 1 12 5 30 1 13 5 31 1 14 6 11 ar 15 6 7 ar 16 7 8 ar 17 7 32 1 18 8 9 ar 19 8 33 1 20 9 10 ar 21 9 34 1 22 10 11 ar 23 10 35 1 24 11 36 1 25 12 13 1 26 12 14 1 27 12 15 1 28 12 46 1 29 14 37 1 30 14 38 1 31 14 39 1 32 15 16 1 33 15 17 1 34 15 24 1 35 17 22 ar 36 17 18 ar 37 18 19 ar 38 18 40 1 39 19 20 ar 40 19 41 1 41 20 21 ar 42 20 23 1 43 21 22 ar 44 21 42 1 45 22 43 1 46 23 44 1 47 24 45 1 48 46 47 1 49 46 48 1 @MOLECULE ZINC04245650 53 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1201 0.7816 -2.9630 C.3 1 <0> -0.1341 2 C2 0.1859 -0.6957 -2.5730 C.3 1 <0> -0.1824 3 H1 0.9654 -1.2009 -3.1441 H 1 <0> 0.1400 4 C3 -1.1586 -1.3642 -2.8248 C.2 1 <0> 0.4844 5 O1 -1.5495 -1.8240 -3.8717 O.2 1 <0> -0.4143 6 O2 -1.8236 -1.3494 -1.6477 O.3 1 <0> -0.3351 7 C4 -0.8630 -1.6347 -0.6125 C.3 1 <0> 0.0551 8 H2 -1.2110 -1.3722 0.3863 H 1 <0> 0.1608 9 C5 0.4065 -0.8436 -1.0541 C.3 1 <0> 0.1231 10 C6 1.5998 -1.7515 -0.7657 C.3 1 <0> 0.0665 11 C7 2.4199 -1.2618 0.3978 C.2 1 <0> 0.5032 12 O3 3.3854 -0.5463 0.3176 O.2 1 <0> -0.4051 13 O4 1.9032 -1.7631 1.5305 O.3 1 <0> -0.3214 14 C8 1.1676 -2.9737 1.2947 C.3 1 <0> 0.1023 15 H3 0.2092 -2.9840 1.8220 H 1 <0> 0.1425 16 C9 1.0043 -3.0850 -0.2280 C.3 1 <0> -0.1077 17 C10 -0.4245 -3.1192 -0.7290 C.3 1 <0> -0.1131 18 C11 1.9793 -4.1458 -0.7239 C.3 1 <0> -0.0924 19 C12 2.9657 -4.3598 0.4238 C.3 1 <0> -0.0720 20 H4 3.7306 -3.5767 0.4097 H 1 <0> 0.0917 21 C13 2.0643 -4.1811 1.6784 C.3 1 <0> -0.1336 22 C14 3.6289 -5.7252 0.4107 C.3 1 <0> -0.0580 23 C15 4.2291 -5.9874 -0.9720 C.3 1 <0> -0.1655 24 C16 4.7382 -5.7635 1.4638 C.3 1 <0> -0.1425 25 C17 2.5879 -6.8008 0.7271 C.3 1 <0> -0.1747 26 C18 1.3352 -5.3741 -1.3364 C.3 1 <0> 0.0564 27 H5 1.9896 -6.2418 -1.3057 H 1 <0> 0.1426 28 C19 1.1554 -4.9570 -2.7935 C.2 1 <0> 0.4481 29 O5 0.2817 -5.3261 -3.5301 O.2 1 <0> -0.4108 30 O6 2.1452 -4.1072 -3.0970 O.3 1 <0> -0.3381 31 C20 2.6847 -3.4737 -1.9303 C.3 1 <0> 0.2453 32 H6 3.7672 -3.6293 -1.8764 H 1 <0> 0.1649 33 O7 2.3589 -2.0824 -1.9157 O.3 1 <0> -0.3109 34 O8 0.0796 -5.6881 -0.7421 O.3 1 <0> -0.5230 35 O9 0.5225 0.4215 -0.4000 O.3 1 <0> -0.5205 36 H7 1.0753 1.2584 -2.7430 H 1 <0> 0.0867 37 H8 -0.0917 0.8670 -4.0288 H 1 <0> 0.0754 38 H9 -0.6703 1.2724 -2.3950 H 1 <0> 0.0637 39 H10 -1.0375 -3.7436 -0.0787 H 1 <0> 0.1239 40 H11 -0.4724 -3.4588 -1.7574 H 1 <0> 0.0877 41 H12 2.6650 -3.9582 2.5579 H 1 <0> 0.1005 42 H13 1.4607 -5.0742 1.8390 H 1 <0> 0.1106 43 H14 4.9707 -5.2211 -1.1975 H 1 <0> 0.0651 44 H15 4.7052 -6.9678 -0.9814 H 1 <0> 0.0730 45 H16 3.4388 -5.9601 -1.7223 H 1 <0> 0.0528 46 H17 4.3106 -5.5767 2.4488 H 1 <0> 0.0620 47 H18 5.2143 -6.7439 1.4543 H 1 <0> 0.0640 48 H19 5.4798 -4.9972 1.2383 H 1 <0> 0.0590 49 H20 1.6626 -6.5785 0.1956 H 1 <0> 0.0791 50 H21 2.9635 -7.7741 0.4113 H 1 <0> 0.0622 51 H22 2.3959 -6.8162 1.8000 H 1 <0> 0.0667 52 H23 -0.3492 -6.4690 -1.1182 H 1 <0> 0.3993 53 H24 -0.2460 0.9966 -0.5169 H 1 <0> 0.3968 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 9 1 7 2 4 1 8 4 5 2 9 4 6 1 10 6 7 1 11 7 8 1 12 7 17 1 13 7 9 1 14 9 10 1 15 9 35 1 16 10 16 1 17 10 33 1 18 10 11 1 19 11 12 2 20 11 13 1 21 13 14 1 22 14 15 1 23 14 21 1 24 14 16 1 25 16 17 1 26 16 18 1 27 17 39 1 28 17 40 1 29 18 31 1 30 18 19 1 31 18 26 1 32 19 20 1 33 19 21 1 34 19 22 1 35 21 41 1 36 21 42 1 37 22 23 1 38 22 24 1 39 22 25 1 40 23 43 1 41 23 44 1 42 23 45 1 43 24 46 1 44 24 47 1 45 24 48 1 46 25 49 1 47 25 50 1 48 25 51 1 49 26 27 1 50 26 28 1 51 26 34 1 52 28 29 2 53 28 30 1 54 30 31 1 55 31 32 1 56 31 33 1 57 34 52 1 58 35 53 1 @MOLECULE ZINC00155694 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3521 -0.3387 -4.7105 C.3 1 <0> -0.2042 2 C2 1.9793 -1.5516 -3.8573 C.3 1 <0> 0.0952 3 N1 1.2941 -1.0896 -2.6362 N.pl3 1 <0> -1.1856 4 P1 2.0856 0.0431 -1.7275 P.3 1 <0> 2.5479 5 O1 1.1250 0.7665 -0.8648 O.2 1 <0> -1.0359 6 O2 2.7680 1.0681 -2.7871 O.3 1 <0> -0.7229 7 C3 3.3684 0.5429 -3.9847 C.3 1 <0> 0.0843 8 N2 3.2390 -0.6749 -0.8090 N.pl3 1 <0> -1.0478 9 C4 4.3027 -1.4548 -1.4465 C.3 1 <0> 0.0918 10 C5 5.6075 -0.6563 -1.4181 C.3 1 <0> -0.0644 11 Cl1 6.9167 -1.6161 -2.2028 Cl 1 <0> -0.1668 12 C6 3.2055 -0.5365 0.6491 C.3 1 <0> 0.1098 13 C7 2.6735 -1.8287 1.2720 C.3 1 <0> -0.0535 14 Cl2 2.6323 -1.6583 3.0664 Cl 1 <0> -0.1664 15 H1 2.7815 -0.6808 -5.6521 H 1 <0> 0.1072 16 H2 1.4544 0.2440 -4.9171 H 1 <0> 0.0938 17 H3 1.3151 -2.2049 -4.4230 H 1 <0> 0.0945 18 H4 2.8829 -2.0967 -3.5842 H 1 <0> 0.0644 19 H5 0.4237 -1.4321 -2.3792 H 1 <0> 0.4204 20 H6 4.2443 -0.0506 -3.7230 H 1 <0> 0.0630 21 H7 3.6659 1.3662 -4.6343 H 1 <0> 0.1122 22 H8 4.4387 -2.3924 -0.9076 H 1 <0> 0.0913 23 H9 4.0286 -1.6663 -2.4801 H 1 <0> 0.0827 24 H10 5.4715 0.2813 -1.9571 H 1 <0> 0.0981 25 H11 5.8816 -0.4448 -0.3846 H 1 <0> 0.1052 26 H12 4.2124 -0.3426 1.0188 H 1 <0> 0.0827 27 H13 2.5528 0.2933 0.9204 H 1 <0> 0.1165 28 H14 1.6666 -2.0225 0.9022 H 1 <0> 0.0940 29 H15 3.3262 -2.6584 1.0007 H 1 <0> 0.0926 @BOND 1 1 7 1 2 1 2 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 4 5 2 11 4 6 1 12 4 8 1 13 6 7 1 14 7 20 1 15 7 21 1 16 8 9 1 17 8 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 12 13 1 25 12 26 1 26 12 27 1 27 13 14 1 28 13 28 1 29 13 29 1 @MOLECULE ZINC21297660 62 64 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1770 -8.1936 -0.4318 C.3 1 <0> -0.1134 2 C2 0.0066 -7.5328 0.9118 C.ar 1 <0> -0.0898 3 C3 -0.3048 -8.2886 2.0125 C.ar 1 <0> -0.0798 4 C4 -0.4651 -7.6827 3.2653 C.ar 1 <0> -0.2276 5 C5 -0.3049 -6.2944 3.3868 C.ar 1 <0> 0.2113 6 C6 0.0092 -5.5403 2.2690 C.ar 1 <0> -0.1247 7 C7 0.1713 -6.1549 1.0358 C.ar 1 <0> 0.1548 8 O1 0.4850 -5.4106 -0.0546 O.3 1 <0> -0.3254 9 C8 -0.6038 -4.8851 -0.8165 C.3 1 <0> 0.0309 10 C9 0.1825 -4.0485 2.3935 C.3 1 <0> -0.0499 11 C10 1.6240 -3.7341 2.7005 C.2 1 <0> -0.1501 12 C11 1.9289 -3.0269 3.7602 C.2 1 <0> -0.1227 13 C12 0.8355 -2.4201 4.6012 C.3 1 <0> -0.1242 14 C13 3.3730 -2.8201 4.1382 C.3 1 <0> -0.0720 15 C14 3.8665 -1.4924 3.5600 C.3 1 <0> -0.1069 16 C15 5.3106 -1.2856 3.9380 C.2 1 <0> 0.4587 17 O2 5.8860 -2.1151 4.6018 O.2 1 <0> -0.5104 18 O3 5.9575 -0.1799 3.5372 O.3 1 <0> -0.3373 19 C16 7.3247 -0.0493 3.9318 C.3 1 <0> 0.0720 20 C17 7.8898 1.2637 3.3864 C.3 1 <0> 0.0539 21 N1 7.2130 2.3949 4.0346 N.3 1 <0> -0.5326 22 C18 7.3887 3.6300 3.2568 C.3 1 <0> 0.0183 23 C19 6.6198 4.7672 3.9346 C.3 1 <0> 0.0629 24 O4 7.0757 4.9070 5.2829 O.3 1 <0> -0.3849 25 C20 6.9189 3.7228 6.0693 C.3 1 <0> 0.0641 26 C21 7.6908 2.5750 5.4132 C.3 1 <0> 0.0124 27 O5 -0.4574 -5.6936 4.5934 O.3 1 <0> -0.4780 28 C22 -0.7907 -8.7385 4.2326 C.2 1 <0> 0.5255 29 O6 -0.9946 -8.5586 5.4172 O.2 1 <0> -0.4391 30 O7 -0.8308 -9.9327 3.6173 O.3 1 <0> -0.3136 31 C23 -0.5413 -9.7622 2.2271 C.3 1 <0> 0.0933 32 H1 1.2179 -8.4899 -0.5616 H 1 <0> 0.0809 33 H2 -0.4613 -9.0755 -0.4865 H 1 <0> 0.0715 34 H3 -0.1023 -7.4935 -1.2191 H 1 <0> 0.0743 35 H4 -1.2165 -5.7061 -1.1888 H 1 <0> 0.0524 36 H5 -1.2103 -4.2369 -0.1841 H 1 <0> 0.0522 37 H6 -0.2150 -4.3114 -1.6579 H 1 <0> 0.1026 38 H7 -0.1021 -3.5702 1.4564 H 1 <0> 0.0854 39 H8 -0.4502 -3.6752 3.1988 H 1 <0> 0.0952 40 H9 2.4058 -4.0919 2.0468 H 1 <0> 0.1133 41 H10 0.4774 -3.1580 5.3191 H 1 <0> 0.0723 42 H11 1.2262 -1.5537 5.1350 H 1 <0> 0.0641 43 H12 0.0122 -2.1096 3.9579 H 1 <0> 0.0683 44 H13 3.4650 -2.8001 5.2242 H 1 <0> 0.0818 45 H14 3.9739 -3.6366 3.7377 H 1 <0> 0.0777 46 H15 3.7745 -1.5125 2.4740 H 1 <0> 0.1062 47 H16 3.2656 -0.6759 3.9605 H 1 <0> 0.1077 48 H17 7.3905 -0.0490 5.0199 H 1 <0> 0.0683 49 H18 7.8994 -0.8855 3.5334 H 1 <0> 0.0729 50 H19 8.9589 1.3130 3.5933 H 1 <0> 0.0626 51 H20 7.7256 1.3105 2.3098 H 1 <0> 0.0895 52 H21 8.4478 3.8835 3.2108 H 1 <0> 0.0441 53 H22 7.0049 3.4821 2.2474 H 1 <0> 0.0890 54 H23 6.7936 5.6973 3.3933 H 1 <0> 0.0996 55 H24 5.5542 4.5379 3.9326 H 1 <0> 0.0614 56 H25 7.3091 3.8975 7.0720 H 1 <0> 0.0993 57 H26 5.8620 3.4631 6.1294 H 1 <0> 0.0607 58 H27 7.5276 1.6570 5.9778 H 1 <0> 0.0854 59 H28 8.7548 2.8116 5.4016 H 1 <0> 0.0457 60 H29 0.3587 -5.6332 5.1086 H 1 <0> 0.4010 61 H30 -1.3872 -10.0959 1.6261 H 1 <0> 0.1190 62 H31 0.3524 -10.3264 1.9601 H 1 <0> 0.1201 @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 31 1 8 3 4 ar 9 4 5 ar 10 4 28 1 11 5 6 ar 12 5 27 1 13 6 7 ar 14 6 10 1 15 7 8 1 16 8 9 1 17 9 35 1 18 9 36 1 19 9 37 1 20 10 11 1 21 10 38 1 22 10 39 1 23 11 12 2 24 11 40 1 25 12 13 1 26 12 14 1 27 13 41 1 28 13 42 1 29 13 43 1 30 14 15 1 31 14 44 1 32 14 45 1 33 15 16 1 34 15 46 1 35 15 47 1 36 16 17 2 37 16 18 1 38 18 19 1 39 19 20 1 40 19 48 1 41 19 49 1 42 20 21 1 43 20 50 1 44 20 51 1 45 21 26 1 46 21 22 1 47 22 23 1 48 22 52 1 49 22 53 1 50 23 24 1 51 23 54 1 52 23 55 1 53 24 25 1 54 25 26 1 55 25 56 1 56 25 57 1 57 26 58 1 58 26 59 1 59 27 60 1 60 28 29 2 61 28 30 1 62 30 31 1 63 31 61 1 64 31 62 1 @MOLECULE ZINC01542929 58 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0086 1.6990 -0.1267 C.3 1 <0> -0.0634 2 N1 0.1294 0.2400 -0.0252 N.4 1 <0> -0.3773 3 C2 0.7966 -0.2737 -1.2288 C.3 1 <0> -0.0087 4 C3 -0.0966 -0.0355 -2.4480 C.3 1 <0> -0.1783 5 C4 0.5983 -0.5706 -3.7017 C.3 1 <0> 0.1498 6 N2 -0.2318 -0.2927 -4.8764 N.pl3 1 <0> -0.6103 7 C5 -0.0388 0.8642 -5.6388 C.ar 1 <0> 0.1758 8 C6 1.2257 1.0886 -6.1736 C.ar 1 <0> -0.1408 9 C7 1.4658 2.1926 -6.9641 C.ar 1 <0> -0.1024 10 C8 0.4319 3.0743 -7.2224 C.ar 1 <0> -0.1266 11 C9 -0.8148 2.8601 -6.6812 C.ar 1 <0> -0.1100 12 C10 -1.0747 1.7591 -5.8622 C.ar 1 <0> -0.0992 13 C11 -2.4687 1.7192 -5.2795 C.3 1 <0> -0.0688 14 C12 -2.6909 0.5524 -4.3330 C.3 1 <0> -0.0780 15 C13 -2.5302 -0.7689 -5.0417 C.ar 1 <0> -0.0989 16 C14 -1.2380 -1.1785 -5.2741 C.ar 1 <0> 0.1521 17 C15 -0.9733 -2.3965 -5.8772 C.ar 1 <0> -0.1182 18 C16 -2.0402 -3.1890 -6.2689 C.ar 1 <0> -0.1098 19 C17 -3.3405 -2.7669 -6.0600 C.ar 1 <0> -0.1164 20 C18 -3.5988 -1.5396 -5.4358 C.ar 1 <0> -0.1027 21 C19 0.9308 -0.0947 1.1596 C.3 1 <0> -0.0577 22 C20 0.1884 0.3230 2.4027 C.2 1 <0> 0.3976 23 O1 -0.9009 0.8478 2.3108 O.2 1 <0> -0.4331 24 C21 0.7851 0.0941 3.7275 C.ar 1 <0> -0.1873 25 C22 2.0442 -0.5058 3.8371 C.ar 1 <0> -0.0587 26 C23 2.5972 -0.7167 5.0817 C.ar 1 <0> -0.1203 27 C24 1.9092 -0.3365 6.2228 C.ar 1 <0> 0.0119 28 C25 0.6617 0.2583 6.1218 C.ar 1 <0> -0.1195 29 C26 0.0988 0.4806 4.8837 C.ar 1 <0> -0.0306 30 Cl1 2.6132 -0.6071 7.7864 Cl 1 <0> -0.0349 31 H1 0.9788 2.1520 -0.2162 H 1 <0> 0.1231 32 H2 -0.6033 1.9474 -1.0058 H 1 <0> 0.1284 33 H3 -0.5037 2.0802 0.7664 H 1 <0> 0.1354 34 H4 1.7458 0.2440 -1.3671 H 1 <0> 0.1346 35 H5 0.9788 -1.3423 -1.1152 H 1 <0> 0.1344 36 H6 -1.0458 -0.5533 -2.3098 H 1 <0> 0.0922 37 H7 -0.2788 1.0331 -2.5617 H 1 <0> 0.0934 38 H8 1.5661 -0.0825 -3.8170 H 1 <0> 0.0831 39 H9 0.7433 -1.6466 -3.6055 H 1 <0> 0.0806 40 H10 2.0256 0.3928 -5.9677 H 1 <0> 0.1215 41 H11 2.4489 2.3669 -7.3760 H 1 <0> 0.1274 42 H12 0.6041 3.9350 -7.8516 H 1 <0> 0.1248 43 H13 -1.6102 3.5588 -6.8948 H 1 <0> 0.1221 44 H14 -2.6482 2.6479 -4.7379 H 1 <0> 0.0796 45 H15 -3.1873 1.6489 -6.0960 H 1 <0> 0.0764 46 H16 -1.9681 0.6108 -3.5192 H 1 <0> 0.0727 47 H17 -3.6975 0.6152 -3.9196 H 1 <0> 0.0713 48 H18 0.0437 -2.7218 -6.0393 H 1 <0> 0.1257 49 H19 -1.8551 -4.1430 -6.7401 H 1 <0> 0.1273 50 H20 -4.1641 -3.3875 -6.3806 H 1 <0> 0.1267 51 H21 -4.6115 -1.2031 -5.2693 H 1 <0> 0.1290 52 H22 1.1082 -1.1699 1.1863 H 1 <0> 0.1670 53 H23 1.8851 0.4299 1.1127 H 1 <0> 0.1668 54 H24 2.5812 -0.8033 2.9486 H 1 <0> 0.1416 55 H25 3.5691 -1.1797 5.1678 H 1 <0> 0.1497 56 H26 0.1310 0.5518 7.0155 H 1 <0> 0.1506 57 H27 -0.8717 0.9480 4.8064 H 1 <0> 0.1492 58 H28 -0.7846 -0.1793 0.0576 H 1 <0> 0.4302 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 1 6 2 21 1 7 2 58 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 16 1 18 6 7 1 19 7 12 ar 20 7 8 ar 21 8 9 ar 22 8 40 1 23 9 10 ar 24 9 41 1 25 10 11 ar 26 10 42 1 27 11 12 ar 28 11 43 1 29 12 13 1 30 13 14 1 31 13 44 1 32 13 45 1 33 14 15 1 34 14 46 1 35 14 47 1 36 15 20 ar 37 15 16 ar 38 16 17 ar 39 17 18 ar 40 17 48 1 41 18 19 ar 42 18 49 1 43 19 20 ar 44 19 50 1 45 20 51 1 46 21 22 1 47 21 52 1 48 21 53 1 49 22 23 2 50 22 24 1 51 24 29 ar 52 24 25 ar 53 25 26 ar 54 25 54 1 55 26 27 ar 56 26 55 1 57 27 28 ar 58 27 30 1 59 28 29 ar 60 28 56 1 61 29 57 1 @MOLECULE ZINC04097285 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3209 1.2659 0.5967 C.3 1 <0> -0.1665 2 C2 -0.1655 -0.2546 0.5257 C.3 1 <0> -0.1071 3 H1 -1.1430 -0.7333 0.5844 H 1 <0> 0.0896 4 C3 0.5465 -0.6566 -0.7948 C.3 1 <0> -0.1067 5 C4 1.4267 -1.8353 -0.3646 C.3 1 <0> -0.0858 6 H2 0.8207 -2.7309 -0.2277 H 1 <0> 0.0928 7 C5 2.6142 -2.1344 -1.2613 C.3 1 <0> -0.0797 8 H3 3.2493 -1.2519 -1.3373 H 1 <0> 0.1140 9 C6 2.1249 -2.5398 -2.6531 C.3 1 <0> -0.1195 10 C7 3.3267 -2.8024 -3.5663 C.3 1 <0> -0.0943 11 C8 4.2104 -3.8384 -2.8971 C.2 1 <0> -0.0281 12 C9 4.5800 -4.9091 -3.5859 C.2 1 <0> -0.2195 13 C10 5.4197 -5.9449 -2.9646 C.2 1 <0> 0.4087 14 O1 5.7927 -6.9103 -3.6047 O.2 1 <0> -0.4572 15 C11 5.7983 -5.7873 -1.5501 C.2 1 <0> -0.2078 16 C12 5.4235 -4.7068 -0.8837 C.2 1 <0> -0.0681 17 C13 4.6279 -3.5952 -1.4769 C.3 1 <0> -0.0081 18 C14 3.4012 -3.2858 -0.6150 C.3 1 <0> 0.0633 19 C15 3.8331 -2.9446 0.8079 C.3 1 <0> 0.1082 20 H4 4.3026 -3.8201 1.2565 H 1 <0> 0.0709 21 C16 2.6397 -2.5155 1.6762 C.3 1 <0> -0.1299 22 C17 1.9742 -1.3375 0.9999 C.3 1 <0> -0.0370 23 C18 0.7399 -0.7510 1.6803 C.3 1 <0> 0.1089 24 C19 1.1311 0.4012 2.5694 C.2 1 <0> 0.3318 25 O2 1.7428 1.3364 2.1118 O.2 1 <0> -0.4028 26 C20 0.7588 0.3863 4.0297 C.3 1 <0> 0.0242 27 O3 1.2371 1.5787 4.6553 O.3 1 <0> -0.5541 28 O4 0.0669 -1.7573 2.4397 O.3 1 <0> -0.5396 29 C21 3.0165 -0.2409 0.7718 C.3 1 <0> -0.1664 30 O5 4.7830 -1.8780 0.7636 O.3 1 <0> -0.5422 31 Cl1 2.3605 -4.7570 -0.5577 Cl 1 <0> -0.1519 32 C22 5.4947 -2.3346 -1.4538 C.3 1 <0> -0.1383 33 H5 0.6603 1.7351 0.5247 H 1 <0> 0.0841 34 H6 -0.9476 1.6060 -0.2277 H 1 <0> 0.0624 35 H7 -0.7860 1.5397 1.5437 H 1 <0> 0.0498 36 H8 -0.1798 -0.9709 -1.5444 H 1 <0> 0.0743 37 H9 1.1576 0.1647 -1.1690 H 1 <0> 0.0771 38 H10 1.5229 -3.4452 -2.5765 H 1 <0> 0.0781 39 H11 1.5192 -1.7366 -3.0728 H 1 <0> 0.0803 40 H12 2.9818 -3.1796 -4.5290 H 1 <0> 0.0840 41 H13 3.8873 -1.8790 -3.7115 H 1 <0> 0.0870 42 H14 4.2616 -5.0221 -4.6117 H 1 <0> 0.1380 43 H15 6.3804 -6.5520 -1.0574 H 1 <0> 0.1398 44 H16 5.7118 -4.6260 0.1540 H 1 <0> 0.1265 45 H17 1.9252 -3.3348 1.7563 H 1 <0> 0.0909 46 H18 2.9872 -2.2264 2.6681 H 1 <0> 0.0720 47 H19 -0.3255 0.3344 4.1277 H 1 <0> 0.0761 48 H20 1.2091 -0.4821 4.5106 H 1 <0> 0.0842 49 H21 1.0328 1.6371 5.5987 H 1 <0> 0.3861 50 H22 -0.7482 -1.4524 2.8614 H 1 <0> 0.3778 51 H23 2.5211 0.6633 0.4180 H 1 <0> 0.0695 52 H24 3.5325 -0.0296 1.7084 H 1 <0> 0.0504 53 H25 3.7383 -0.5750 0.0266 H 1 <0> 0.1031 54 H26 5.1063 -1.6029 1.6324 H 1 <0> 0.3773 55 H27 4.8560 -1.4533 -1.5112 H 1 <0> 0.0772 56 H28 6.0704 -2.3065 -0.5286 H 1 <0> 0.0980 57 H29 6.1754 -2.3461 -2.3050 H 1 <0> 0.0542 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 23 1 7 2 4 1 8 4 5 1 9 4 36 1 10 4 37 1 11 5 6 1 12 5 22 1 13 5 7 1 14 7 8 1 15 7 18 1 16 7 9 1 17 9 10 1 18 9 38 1 19 9 39 1 20 10 11 1 21 10 40 1 22 10 41 1 23 11 17 1 24 11 12 2 25 12 13 1 26 12 42 1 27 13 14 2 28 13 15 1 29 15 16 2 30 15 43 1 31 16 17 1 32 16 44 1 33 17 18 1 34 17 32 1 35 18 19 1 36 18 31 1 37 19 20 1 38 19 21 1 39 19 30 1 40 21 22 1 41 21 45 1 42 21 46 1 43 22 23 1 44 22 29 1 45 23 24 1 46 23 28 1 47 24 25 2 48 24 26 1 49 26 27 1 50 26 47 1 51 26 48 1 52 27 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 57 30 54 1 58 32 55 1 59 32 56 1 60 32 57 1 @MOLECULE ZINC01542927 47 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1284 1.4492 0.2097 C.3 1 <0> -0.1875 2 C2 0.0190 -0.0668 0.0349 C.3 1 <0> -0.0191 3 N1 0.5762 -0.4508 -1.2689 N.4 1 <0> -0.3822 4 C3 2.0192 -0.1759 -1.2850 C.3 1 <0> -0.0139 5 C4 2.5730 -0.4396 -2.6866 C.3 1 <0> -0.1901 6 C5 0.3482 -1.8842 -1.4959 C.3 1 <0> -0.0284 7 C6 -1.1545 -2.1508 -1.6035 C.3 1 <0> 0.0989 8 N2 -1.3818 -3.5802 -1.8298 N.am 1 <0> -0.7359 9 C7 -2.6383 -4.0509 -1.9573 C.2 1 <0> 0.5736 10 O1 -3.5832 -3.2891 -1.8844 O.2 1 <0> -0.5004 11 C8 -2.8673 -5.4904 -2.1852 C.ar 1 <0> -0.2023 12 C9 -1.7849 -6.3702 -2.2639 C.ar 1 <0> 0.0484 13 C10 -2.0054 -7.7136 -2.4764 C.ar 1 <0> -0.7077 14 C11 -3.2967 -8.1970 -2.6127 C.ar 1 <0> 0.0496 15 C12 -4.3753 -7.3387 -2.5371 C.ar 1 <0> -0.2331 16 C13 -4.1721 -5.9841 -2.3183 C.ar 1 <0> 0.2417 17 O2 -5.2312 -5.1403 -2.2386 O.3 1 <0> -0.2758 18 C14 -6.5313 -5.7155 -2.3838 C.3 1 <0> 0.0133 19 S1 -0.6391 -8.8217 -2.5759 S.o2 1 <0> 2.5041 20 O3 -1.1060 -9.9025 -3.3715 O.2 1 <0> -0.9287 21 O4 0.4485 -8.0180 -3.0123 O.2 1 <0> -0.9395 22 C15 -0.3624 -9.3749 -0.8706 C.3 1 <0> -0.6503 23 H1 1.1790 1.7329 0.2727 H 1 <0> 0.0815 24 H2 -0.3320 1.9475 -0.6434 H 1 <0> 0.0809 25 H3 -0.3838 1.7474 1.1245 H 1 <0> 0.1074 26 H4 0.5754 -0.5652 0.8288 H 1 <0> 0.1318 27 H5 -1.0286 -0.3636 0.0840 H 1 <0> 0.1330 28 H6 2.1936 0.8657 -1.0153 H 1 <0> 0.1352 29 H7 2.5208 -0.8258 -0.5679 H 1 <0> 0.1310 30 H8 2.4989 -1.5034 -2.9124 H 1 <0> 0.0811 31 H9 1.9971 0.1280 -3.4175 H 1 <0> 0.0807 32 H10 3.6177 -0.1312 -2.7284 H 1 <0> 0.1079 33 H11 0.8383 -2.1880 -2.4209 H 1 <0> 0.1416 34 H12 0.7596 -2.4539 -0.6626 H 1 <0> 0.1385 35 H13 -1.6446 -1.8469 -0.6785 H 1 <0> 0.0909 36 H14 -1.5658 -1.5811 -2.4368 H 1 <0> 0.0909 37 H15 -0.6281 -4.1880 -1.8880 H 1 <0> 0.4064 38 H16 -0.7766 -5.9978 -2.1585 H 1 <0> 0.1469 39 H17 -3.4603 -9.2514 -2.7795 H 1 <0> 0.1557 40 H18 -5.3789 -7.7230 -2.6444 H 1 <0> 0.1520 41 H19 -7.2860 -4.9336 -2.2997 H 1 <0> 0.1126 42 H20 -6.6102 -6.1932 -3.3603 H 1 <0> 0.0662 43 H21 -6.6892 -6.4585 -1.6020 H 1 <0> 0.0658 44 H22 -1.2588 -9.8723 -0.5001 H 1 <0> 0.1343 45 H23 0.4759 -10.0711 -0.8460 H 1 <0> 0.1372 46 H24 -0.1382 -8.5138 -0.2412 H 1 <0> 0.1299 47 H25 0.1244 0.0811 -1.9976 H 1 <0> 0.4253 @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 3 47 1 11 4 5 1 12 4 28 1 13 4 29 1 14 5 30 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 am 24 8 37 1 25 9 10 2 26 9 11 1 27 11 16 ar 28 11 12 ar 29 12 13 ar 30 12 38 1 31 13 14 ar 32 13 19 1 33 14 15 ar 34 14 39 1 35 15 16 ar 36 15 40 1 37 16 17 1 38 17 18 1 39 18 41 1 40 18 42 1 41 18 43 1 42 19 20 2 43 19 21 2 44 19 22 1 45 22 44 1 46 22 45 1 47 22 46 1 @MOLECULE ZINC01542924 43 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1852 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0239 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1867 4 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.5024 5 C4 -1.3591 -1.9758 -0.1163 C.3 1 <0> -0.0453 6 C5 -2.7945 -2.5054 -0.1054 C.3 1 <0> 0.0873 7 H1 -3.3047 -2.1538 0.7914 H 1 <0> 0.1341 8 C6 -2.7738 -4.0352 -0.1138 C.3 1 <0> 0.0287 9 O1 -4.1082 -4.5304 0.0137 O.3 1 <0> -0.2907 10 C7 -4.2672 -5.8810 0.0235 C.ar 1 <0> 0.0868 11 C8 -3.1626 -6.7110 -0.0815 C.ar 1 <0> -0.1711 12 C9 -3.3260 -8.0837 -0.0709 C.ar 1 <0> -0.1180 13 C10 -4.5901 -8.6316 0.0438 C.ar 1 <0> -0.1041 14 C11 -5.6964 -7.8091 0.1484 C.ar 1 <0> -0.1721 15 C12 -5.5390 -6.4324 0.1447 C.ar 1 <0> 0.1110 16 O2 -6.6257 -5.6220 0.2535 O.3 1 <0> -0.3018 17 C13 -7.8997 -6.2579 0.3746 C.3 1 <0> 0.0859 18 C14 -8.9763 -5.2090 0.4834 C.2 1 <0> -0.1634 19 C15 -10.0777 -5.3258 -0.2161 C.2 1 <0> -0.1622 20 O3 -3.4857 -2.0320 -1.2631 O.3 1 <0> -0.5418 21 H2 1.0039 1.9031 0.0027 H 1 <0> 0.1081 22 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0830 23 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0828 24 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.1393 25 H6 0.2319 -0.1594 2.1383 H 1 <0> 0.0834 26 H7 0.7568 -1.6008 1.2356 H 1 <0> 0.0803 27 H8 1.7647 -0.1336 1.2338 H 1 <0> 0.1078 28 H9 -1.8225 -0.2564 0.8803 H 1 <0> 0.4283 29 H10 -0.8769 -2.2525 -1.0538 H 1 <0> 0.1399 30 H11 -0.8062 -2.4075 0.7180 H 1 <0> 0.1466 31 H12 -2.3435 -4.3876 -1.0513 H 1 <0> 0.0755 32 H13 -2.1714 -4.3950 0.7203 H 1 <0> 0.0797 33 H14 -2.1741 -6.2855 -0.1719 H 1 <0> 0.1309 34 H15 -2.4643 -8.7295 -0.1527 H 1 <0> 0.1311 35 H16 -4.7137 -9.7044 0.0514 H 1 <0> 0.1329 36 H17 -6.6829 -8.2397 0.2375 H 1 <0> 0.1392 37 H18 -8.0822 -6.8760 -0.5044 H 1 <0> 0.0694 38 H19 -7.9102 -6.8833 1.2672 H 1 <0> 0.0738 39 H20 -8.8398 -4.3610 1.1381 H 1 <0> 0.1197 40 H21 -10.2142 -6.1738 -0.8708 H 1 <0> 0.1013 41 H22 -10.8492 -4.5741 -0.1381 H 1 <0> 0.1109 42 H23 -3.0863 -2.3073 -2.0996 H 1 <0> 0.3896 43 H24 -1.8879 -0.1129 -0.7598 H 1 <0> 0.4337 @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 43 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 8 1 19 6 20 1 20 8 9 1 21 8 31 1 22 8 32 1 23 9 10 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 33 1 28 12 13 ar 29 12 34 1 30 13 14 ar 31 13 35 1 32 14 15 ar 33 14 36 1 34 15 16 1 35 16 17 1 36 17 18 1 37 17 37 1 38 17 38 1 39 18 19 2 40 18 39 1 41 19 40 1 42 19 41 1 43 20 42 1 @MOLECULE ZINC01542907 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1095 2 C2 1.4167 2.0553 -0.0004 C.3 1 <0> -0.0981 3 C3 2.1567 1.5485 1.2391 C.3 1 <0> -0.1569 4 C4 2.1775 0.0187 1.2307 C.3 1 <0> -0.0981 5 C5 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1245 6 C6 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1150 7 C7 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.0056 8 N1 -1.4164 -1.9969 -0.1159 N.4 1 <0> -0.6380 9 C8 3.5705 2.0701 1.2284 C.2 1 <0> 0.4915 10 O1 4.0889 2.4476 2.2654 O.co2 1 <0> -0.6955 11 O2 4.1959 2.1147 0.1828 O.co2 1 <0> -0.6943 12 H1 -0.5289 1.8773 0.9072 H 1 <0> 0.0680 13 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0661 14 H3 1.9269 1.7038 -0.8972 H 1 <0> 0.0710 15 H4 1.4019 3.1452 0.0056 H 1 <0> 0.0640 16 H5 1.6465 1.9000 2.1359 H 1 <0> 0.0618 17 H6 2.6876 -0.3328 0.3339 H 1 <0> 0.0653 18 H7 2.7046 -0.3424 2.1137 H 1 <0> 0.0663 19 H8 0.7568 -1.6008 1.2356 H 1 <0> 0.0489 20 H9 0.2319 -0.1594 2.1383 H 1 <0> 0.0738 21 H10 0.5123 -0.3556 -0.8948 H 1 <0> 0.0942 22 H11 -1.9156 -0.2570 0.9504 H 1 <0> 0.1320 23 H12 -1.9862 -0.1019 -0.8214 H 1 <0> 0.1322 24 H13 -2.3630 -2.3461 -0.1087 H 1 <0> 0.4329 25 H14 -0.9699 -2.2530 -0.9837 H 1 <0> 0.4341 26 H15 -0.9046 -2.3966 0.6564 H 1 <0> 0.4334 @BOND 1 1 6 1 2 1 2 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 14 1 7 2 15 1 8 3 4 1 9 3 9 1 10 3 16 1 11 4 5 1 12 4 17 1 13 4 18 1 14 5 6 1 15 5 19 1 16 5 20 1 17 6 7 1 18 6 21 1 19 7 8 1 20 7 22 1 21 7 23 1 22 8 24 1 23 8 25 1 24 8 26 1 25 9 10 2 26 9 11 1 @MOLECULE ZINC01542905 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1799 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0551 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1794 4 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1779 5 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.4988 6 C5 2.0678 0.0307 -1.2170 C.3 1 <0> -0.0493 7 C6 2.7840 -0.4628 -2.4758 C.3 1 <0> 0.1072 8 H1 2.2568 -0.1017 -3.3589 H 1 <0> 0.1383 9 C7 4.2193 0.0668 -2.4867 C.3 1 <0> -0.1858 10 S1 5.0220 -0.3937 -4.0469 S.3 1 <0> 0.1036 11 C8 6.6443 0.2792 -3.9065 C.2 1 <0> 0.0721 12 N2 7.6423 0.2372 -4.7698 N.2 1 <0> -0.4568 13 C9 8.8155 0.8068 -4.4952 C.2 1 <0> 0.1483 14 C10 8.9826 1.4455 -3.2949 C.2 1 <0> -0.1698 15 S2 7.3700 1.2052 -2.5613 S.3 1 <0> 0.0255 16 C11 9.9206 0.7499 -5.4717 C.2 1 <0> -0.0896 17 C12 9.9440 0.1620 -6.7279 C.2 1 <0> -0.1253 18 C13 11.0911 0.2340 -7.4653 C.2 1 <0> -0.0731 19 C14 12.1887 0.8928 -6.9284 C.2 1 <0> -0.2166 20 S3 11.5675 1.4266 -5.3421 S.3 1 <0> 0.1312 21 C15 13.5123 1.1015 -7.5145 C.2 1 <0> 0.6069 22 O1 13.7622 0.6667 -8.6240 O.2 1 <0> -0.5197 23 N3 14.4553 1.7752 -6.8265 N.am 1 <0> -0.8453 24 O2 2.8033 -1.8916 -2.4837 O.3 1 <0> -0.5424 25 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0813 26 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0840 27 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.1072 28 H5 0.2319 -0.1594 2.1383 H 1 <0> 0.1072 29 H6 0.7568 -1.6008 1.2356 H 1 <0> 0.0837 30 H7 1.7647 -0.1336 1.2338 H 1 <0> 0.0807 31 H8 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0836 32 H9 -1.4185 -1.6235 0.0069 H 1 <0> 0.0835 33 H10 -1.9435 -0.1821 0.9097 H 1 <0> 0.1076 34 H11 0.7033 -1.4867 -1.2121 H 1 <0> 0.4320 35 H12 2.0530 1.1205 -1.2110 H 1 <0> 0.1490 36 H13 2.5950 -0.3304 -0.3340 H 1 <0> 0.1425 37 H14 4.2068 1.1525 -2.3912 H 1 <0> 0.1170 38 H15 4.7722 -0.3649 -1.6524 H 1 <0> 0.1112 39 H16 9.8486 1.9571 -2.9018 H 1 <0> 0.2084 40 H17 9.0717 -0.3433 -7.1152 H 1 <0> 0.1510 41 H18 11.1434 -0.2133 -8.4469 H 1 <0> 0.1540 42 H19 14.2562 2.1216 -5.9426 H 1 <0> 0.4008 43 H20 15.3332 1.9136 -7.2152 H 1 <0> 0.4141 44 H21 3.2576 -2.2830 -1.7250 H 1 <0> 0.3938 45 H22 0.2017 -0.1436 -2.0240 H 1 <0> 0.4291 @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 5 1 8 3 28 1 9 3 29 1 10 3 30 1 11 4 31 1 12 4 32 1 13 4 33 1 14 5 6 1 15 5 34 1 16 5 45 1 17 6 7 1 18 6 35 1 19 6 36 1 20 7 8 1 21 7 9 1 22 7 24 1 23 9 10 1 24 9 37 1 25 9 38 1 26 10 11 1 27 11 15 1 28 11 12 2 29 12 13 1 30 13 14 2 31 13 16 1 32 14 15 1 33 14 39 1 34 16 20 1 35 16 17 2 36 17 18 1 37 17 40 1 38 18 19 2 39 18 41 1 40 19 20 1 41 19 21 1 42 21 22 2 43 21 23 am 44 23 42 1 45 23 43 1 46 24 44 1 @MOLECULE ZINC01542901 57 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0982 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.0810 3 C3 0.0074 -0.7688 -1.1009 C.2 1 <0> -0.1921 4 C4 0.0284 -2.1638 -0.6544 C.ar 1 <0> -0.1266 5 C5 0.0343 -2.1233 0.7506 C.ar 1 <0> 0.1330 6 N1 0.0239 -0.7965 1.1186 N.pl3 1 <0> -0.5892 7 H1 0.0291 -0.4715 2.0326 H 1 <0> 0.4199 8 C6 0.0538 -3.3147 1.4698 C.ar 1 <0> -0.1550 9 C7 0.0676 -4.5211 0.8049 C.ar 1 <0> -0.0609 10 C8 0.0618 -4.5662 -0.5819 C.ar 1 <0> -0.2369 11 C9 0.0425 -3.3969 -1.3176 C.ar 1 <0> 0.1660 12 O1 0.0372 -3.4433 -2.6756 O.3 1 <0> -0.3089 13 C10 0.0523 -4.7378 -3.2806 C.3 1 <0> 0.0620 14 C11 0.0436 -4.5892 -4.8033 C.3 1 <0> 0.0735 15 H2 0.1447 -5.5715 -5.2648 H 1 <0> 0.1287 16 C12 1.2112 -3.7000 -5.2357 C.3 1 <0> -0.0392 17 N2 1.2029 -3.5573 -6.6977 N.4 1 <0> -0.5054 18 C13 2.3239 -2.7035 -7.1128 C.3 1 <0> 0.0534 19 C14 3.6421 -3.3417 -6.6702 C.3 1 <0> -0.1781 20 C15 2.3152 -2.5549 -8.6356 C.3 1 <0> -0.1768 21 C16 2.1820 -1.3247 -6.4650 C.3 1 <0> -0.1793 22 O2 -1.1876 -3.9931 -5.2167 O.3 1 <0> -0.3255 23 C17 -1.6505 -4.3290 -6.4364 C.2 1 <0> 0.5065 24 O3 -1.0262 -5.1066 -7.1300 O.2 1 <0> -0.5163 25 C18 -2.9174 -3.7517 -6.9303 C.ar 1 <0> -0.1539 26 C19 -3.6346 -2.8532 -6.1379 C.ar 1 <0> -0.0547 27 C20 -4.8170 -2.3179 -6.6053 C.ar 1 <0> -0.1306 28 C21 -5.2925 -2.6695 -7.8562 C.ar 1 <0> -0.0638 29 C22 -4.5870 -3.5597 -8.6465 C.ar 1 <0> -0.1295 30 C23 -3.4001 -4.0977 -8.1940 C.ar 1 <0> -0.0479 31 H3 1.0042 1.8801 0.0026 H 1 <0> 0.0802 32 H4 -0.5455 1.8639 -0.8728 H 1 <0> 0.0864 33 H5 -0.5286 1.8543 0.9071 H 1 <0> 0.0719 34 H6 -0.0026 -0.4216 -2.1235 H 1 <0> 0.1443 35 H7 0.0585 -3.2934 2.5496 H 1 <0> 0.1258 36 H8 0.0834 -5.4419 1.3691 H 1 <0> 0.1322 37 H9 0.0731 -5.5199 -1.0886 H 1 <0> 0.1270 38 H10 0.9511 -5.2721 -2.9728 H 1 <0> 0.0995 39 H11 -0.8286 -5.2967 -2.9650 H 1 <0> 0.0950 40 H12 1.1101 -2.7177 -4.7742 H 1 <0> 0.1568 41 H13 2.1504 -4.1546 -4.9204 H 1 <0> 0.1551 42 H14 1.2964 -4.4666 -7.1249 H 1 <0> 0.4308 43 H15 3.7432 -4.3240 -7.1317 H 1 <0> 0.0834 44 H16 4.4740 -2.7083 -6.9782 H 1 <0> 0.1083 45 H17 3.6483 -3.4476 -5.5854 H 1 <0> 0.0827 46 H18 1.3761 -2.1003 -8.9509 H 1 <0> 0.0808 47 H19 3.1470 -1.9215 -8.9436 H 1 <0> 0.1089 48 H20 2.4163 -3.5372 -9.0971 H 1 <0> 0.0834 49 H21 2.1882 -1.4306 -5.3802 H 1 <0> 0.0850 50 H22 3.0138 -0.6912 -6.7730 H 1 <0> 0.1079 51 H23 1.2429 -0.8701 -6.7803 H 1 <0> 0.0814 52 H24 -3.2648 -2.5782 -5.1612 H 1 <0> 0.1416 53 H25 -5.3729 -1.6231 -5.9933 H 1 <0> 0.1391 54 H26 -6.2187 -2.2475 -8.2173 H 1 <0> 0.1381 55 H27 -4.9642 -3.8304 -9.6216 H 1 <0> 0.1405 56 H28 -2.8480 -4.7886 -8.8138 H 1 <0> 0.1401 57 H29 0.3335 -3.1364 -6.9896 H 1 <0> 0.4183 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 34 1 9 4 11 ar 10 4 5 ar 11 5 6 1 12 5 8 ar 13 6 7 1 14 8 9 ar 15 8 35 1 16 9 10 ar 17 9 36 1 18 10 11 ar 19 10 37 1 20 11 12 1 21 12 13 1 22 13 14 1 23 13 38 1 24 13 39 1 25 14 15 1 26 14 16 1 27 14 22 1 28 16 17 1 29 16 40 1 30 16 41 1 31 17 18 1 32 17 42 1 33 17 57 1 34 18 19 1 35 18 20 1 36 18 21 1 37 19 43 1 38 19 44 1 39 19 45 1 40 20 46 1 41 20 47 1 42 20 48 1 43 21 49 1 44 21 50 1 45 21 51 1 46 22 23 1 47 23 24 2 48 23 25 1 49 25 30 ar 50 25 26 ar 51 26 27 ar 52 26 52 1 53 27 28 ar 54 27 53 1 55 28 29 ar 56 28 54 1 57 29 30 ar 58 29 55 1 59 30 56 1 @MOLECULE ZINC04097284 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0196 1.5243 0.0125 C.3 1 <0> -0.1226 2 C2 0.0011 -0.0055 0.0049 C.3 1 <0> 0.0330 3 C3 0.9169 -0.5598 -1.1238 C.3 1 <0> 0.0312 4 H1 1.7641 0.1125 -1.2593 H 1 <0> 0.0699 5 N1 1.4140 -1.8991 -0.7934 N.am 1 <0> -0.5060 6 C4 1.5631 -2.1972 0.6375 C.3 1 <0> 0.1056 7 H2 1.1306 -3.1358 0.9841 H 1 <0> 0.1561 8 S1 0.9221 -0.6807 1.4597 S.3 1 <0> -0.3045 9 C5 3.0665 -2.2028 0.4240 C.3 1 <0> 0.0820 10 H3 3.5566 -3.1234 0.7409 H 1 <0> 0.1406 11 C6 2.7116 -2.1698 -1.0327 C.2 1 <0> 0.4966 12 O1 3.3544 -2.3277 -2.0490 O.2 1 <0> -0.4342 13 N2 3.7421 -0.9951 0.9048 N.am 1 <0> -0.6832 14 C7 5.0441 -1.0435 1.2500 C.2 1 <0> 0.5252 15 O2 5.6563 -2.0868 1.1625 O.2 1 <0> -0.5269 16 C8 5.7391 0.1988 1.7446 C.3 1 <0> 0.1947 17 H4 5.2413 0.5597 2.6447 H 1 <0> 0.1293 18 C9 5.6842 1.2631 0.6792 C.ar 1 <0> -0.1095 19 C10 6.5697 1.2255 -0.3817 C.ar 1 <0> -0.0960 20 C11 6.5193 2.2017 -1.3591 C.ar 1 <0> -0.1183 21 C12 5.5832 3.2155 -1.2758 C.ar 1 <0> -0.1077 22 C13 4.6971 3.2526 -0.2154 C.ar 1 <0> -0.1127 23 C14 4.7447 2.2740 0.7597 C.ar 1 <0> -0.0976 24 N3 7.1372 -0.1132 2.0516 N.am 1 <0> -0.7132 25 C15 7.8139 0.6345 2.9457 C.2 1 <0> 0.7315 26 O3 7.2948 1.6216 3.4292 O.2 1 <0> -0.5208 27 N4 9.0661 0.2878 3.3037 N.am 1 <0> -0.5872 28 C16 9.8470 -0.8108 2.7159 C.3 1 <0> 0.0670 29 C17 11.1838 -0.7643 3.4811 C.3 1 <0> 0.0948 30 N5 11.0141 0.3557 4.4189 N.am 1 <0> -0.7334 31 C18 9.7991 0.8929 4.2476 C.2 1 <0> 0.7076 32 O4 9.3967 1.8410 4.8929 O.2 1 <0> -0.5303 33 C19 0.1314 -0.6294 -2.4081 C.2 1 <0> 0.5144 34 O5 0.1157 0.3259 -3.1655 O.co2 1 <0> -0.6843 35 O6 -0.4882 -1.6409 -2.6896 O.co2 1 <0> -0.6579 36 C20 -1.4136 -0.5817 -0.0825 C.3 1 <0> -0.1239 37 H5 1.0030 1.9016 0.0043 H 1 <0> 0.0648 38 H6 -0.5471 1.8850 -0.8705 H 1 <0> 0.0881 39 H7 -0.5295 1.8763 0.9093 H 1 <0> 0.0666 40 H8 3.2525 -0.1607 0.9748 H 1 <0> 0.4172 41 H9 7.3010 0.4334 -0.4467 H 1 <0> 0.1175 42 H10 7.2116 2.1727 -2.1875 H 1 <0> 0.1234 43 H11 5.5443 3.9786 -2.0390 H 1 <0> 0.1245 44 H12 3.9660 4.0448 -0.1502 H 1 <0> 0.1281 45 H13 4.0500 2.3009 1.5862 H 1 <0> 0.1279 46 H14 7.5758 -0.8579 1.6114 H 1 <0> 0.4088 47 H15 9.3465 -1.7654 2.8779 H 1 <0> 0.1007 48 H16 10.0091 -0.6384 1.6519 H 1 <0> 0.0981 49 H17 11.3470 -1.6958 4.0231 H 1 <0> 0.0914 50 H18 12.0096 -0.5687 2.7971 H 1 <0> 0.0906 51 H19 11.6782 0.6597 5.0573 H 1 <0> 0.4356 52 H20 -1.8856 -0.2474 -1.0064 H 1 <0> 0.0792 53 H21 -1.3637 -1.6705 -0.0732 H 1 <0> 0.0697 54 H22 -1.9993 -0.2375 0.7699 H 1 <0> 0.0583 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 8 1 6 2 3 1 7 2 36 1 8 3 4 1 9 3 5 1 10 3 33 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 40 1 22 14 15 2 23 14 16 1 24 16 17 1 25 16 18 1 26 16 24 1 27 18 23 ar 28 18 19 ar 29 19 20 ar 30 19 41 1 31 20 21 ar 32 20 42 1 33 21 22 ar 34 21 43 1 35 22 23 ar 36 22 44 1 37 23 45 1 38 24 25 am 39 24 46 1 40 25 26 2 41 25 27 am 42 27 31 am 43 27 28 1 44 28 29 1 45 28 47 1 46 28 48 1 47 29 30 1 48 29 49 1 49 29 50 1 50 30 31 am 51 30 51 1 52 31 32 2 53 33 34 2 54 33 35 1 55 36 52 1 56 36 53 1 57 36 54 1 @MOLECULE ZINC03875980 50 53 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> 0.0544 3 O1 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.3028 4 C3 -1.4979 -1.8447 0.0065 C.ar 1 <0> 0.1766 5 C4 -0.3763 -2.6763 -0.0029 C.ar 1 <0> -0.1927 6 C5 -0.4895 -4.0292 -0.0088 C.ar 1 <0> -0.0458 7 C6 -1.7540 -4.6467 -0.0057 C.ar 1 <0> -0.0852 8 C7 -1.8814 -6.0457 -0.0118 C.ar 1 <0> -0.0901 9 C8 -3.1212 -6.6096 -0.0081 C.ar 1 <0> -0.1292 10 C9 -4.2679 -5.8198 0.0015 C.ar 1 <0> -0.0958 11 C10 -4.1803 -4.4591 0.0071 C.ar 1 <0> -0.1120 12 C11 -2.9217 -3.8468 0.0041 C.ar 1 <0> 0.0191 13 C12 -2.7818 -2.3912 0.0158 C.ar 1 <0> -0.1721 14 C13 -3.9680 -1.5226 0.0313 C.2 1 <0> 0.5856 15 O2 -4.4686 -1.1579 -1.0158 O.2 1 <0> -0.5240 16 N1 -4.5007 -1.1303 1.2055 N.am 1 <0> -0.6894 17 C14 -5.6826 -0.2648 1.2209 C.3 1 <0> 0.0754 18 H1 -6.2842 -0.3593 0.3170 H 1 <0> 0.1287 19 C15 -6.4977 -0.3770 2.5045 C.3 1 <0> 0.1200 20 H2 -7.5806 -0.4307 2.3919 H 1 <0> 0.1570 21 N2 -5.9090 0.9416 2.8198 N.am 1 <0> -0.5155 22 C16 -5.3721 1.1657 1.5863 C.2 1 <0> 0.5114 23 O3 -4.8624 2.1111 1.0230 O.2 1 <0> -0.4255 24 C17 -4.9719 0.9698 3.9481 C.3 1 <0> 0.0246 25 H3 -3.9563 0.8538 3.5697 H 1 <0> 0.0672 26 C18 -5.2653 -0.1647 4.9684 C.3 1 <0> 0.0480 27 S1 -5.7757 -1.5020 3.7663 S.3 1 <0> -0.3174 28 C19 -6.4135 0.2073 5.9087 C.3 1 <0> -0.1291 29 C20 -4.0095 -0.5578 5.7491 C.3 1 <0> -0.1256 30 C21 -5.0860 2.2992 4.6487 C.2 1 <0> 0.5135 31 O4 -5.9761 3.0746 4.3438 O.co2 1 <0> -0.6574 32 O5 -4.2881 2.5994 5.5203 O.co2 1 <0> -0.6870 33 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0800 34 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0685 35 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0713 36 H7 0.5123 -0.3556 -0.8948 H 1 <0> 0.0642 37 H8 0.5293 -0.3651 0.8851 H 1 <0> 0.0656 38 H9 0.6077 -2.2313 -0.0058 H 1 <0> 0.1363 39 H10 0.4018 -4.6390 -0.0164 H 1 <0> 0.1348 40 H11 -1.0008 -6.6710 -0.0196 H 1 <0> 0.1286 41 H12 -3.2163 -7.6854 -0.0132 H 1 <0> 0.1242 42 H13 -5.2396 -6.2913 0.0042 H 1 <0> 0.1260 43 H14 -5.0771 -3.8573 0.0139 H 1 <0> 0.1259 44 H15 -4.1015 -1.4210 2.0404 H 1 <0> 0.4148 45 H16 -7.3165 0.3880 5.3256 H 1 <0> 0.0641 46 H17 -6.5899 -0.6101 6.6079 H 1 <0> 0.0600 47 H18 -6.1520 1.1091 6.4624 H 1 <0> 0.0846 48 H19 -3.6354 0.3081 6.2953 H 1 <0> 0.0977 49 H20 -4.2534 -1.3537 6.4528 H 1 <0> 0.0639 50 H21 -3.2451 -0.9079 5.0553 H 1 <0> 0.0602 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 36 1 7 2 37 1 8 3 4 1 9 4 13 ar 10 4 5 ar 11 5 6 ar 12 5 38 1 13 6 7 ar 14 6 39 1 15 7 12 ar 16 7 8 ar 17 8 9 ar 18 8 40 1 19 9 10 ar 20 9 41 1 21 10 11 ar 22 10 42 1 23 11 12 ar 24 11 43 1 25 12 13 ar 26 13 14 1 27 14 15 2 28 14 16 am 29 16 17 1 30 16 44 1 31 17 18 1 32 17 22 1 33 17 19 1 34 19 20 1 35 19 27 1 36 19 21 1 37 21 22 am 38 21 24 1 39 22 23 2 40 24 25 1 41 24 26 1 42 24 30 1 43 26 27 1 44 26 28 1 45 26 29 1 46 28 45 1 47 28 46 1 48 28 47 1 49 29 48 1 50 29 49 1 51 29 50 1 52 30 31 2 53 30 32 1 @MOLECULE ZINC03606295 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 1.4066 3.0425 -0.0396 H 1 <0> 0.0797 4 C3 2.1472 1.4060 -1.2327 C.3 1 <0> 0.1228 5 H2 1.6615 1.7737 -2.1366 H 1 <0> 0.0793 6 C4 2.0910 -0.1245 -1.2072 C.3 1 <0> 0.0976 7 H3 2.6199 -0.4939 -0.3286 H 1 <0> 0.0870 8 C5 0.6283 -0.5728 -1.1498 C.3 1 <0> 0.2423 9 H4 0.1098 -0.2376 -2.0481 H 1 <0> 0.0627 10 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3959 11 O2 0.5695 -1.9983 -1.0694 O.3 1 <0> -0.5413 12 O3 2.7051 -0.6447 -2.3881 O.3 1 <0> -0.5500 13 O4 3.5097 1.8364 -1.2134 O.3 1 <0> -0.5389 14 O5 2.0947 1.5253 1.1835 O.3 1 <0> -0.5426 15 H5 -0.5272 1.7765 0.9068 H 1 <0> 0.1104 16 H6 -0.5442 1.7861 -0.8733 H 1 <0> 0.0678 17 H7 -0.3291 -2.3533 -1.0297 H 1 <0> 0.3944 18 H8 2.7051 -1.6104 -2.4386 H 1 <0> 0.3883 19 H9 3.6189 2.7972 -1.2218 H 1 <0> 0.3806 20 H10 1.6842 1.8330 2.0032 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 ZINC03875992 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2085 1.4109 -0.0720 C.2 1 <0> -0.1021 2 C2 -0.0753 0.1078 -0.0873 C.2 1 <0> -0.2370 3 C3 -1.2926 -0.7753 0.0102 C.3 1 <0> 0.0228 4 N1 -1.3177 -1.7022 -1.1291 N.4 1 <0> -0.3670 5 C4 -0.1540 -2.5882 -1.0471 C.3 1 <0> -0.0161 6 C5 -0.1681 -3.5710 -2.2247 C.3 1 <0> -0.1316 7 C6 -1.4555 -4.4013 -2.1178 C.3 1 <0> -0.0192 8 C7 -1.4950 -5.4605 -3.2116 C.3 1 <0> -0.1082 9 C8 -2.8003 -6.2539 -3.1112 C.3 1 <0> -0.1259 10 C9 -3.9882 -5.3017 -3.2639 C.3 1 <0> -0.1194 11 C10 -3.9479 -4.2503 -2.1531 C.3 1 <0> -0.1147 12 C11 -2.6476 -3.4510 -2.2553 C.3 1 <0> -0.0846 13 H1 -2.6033 -2.9418 -3.2180 H 1 <0> 0.1026 14 C12 -2.5722 -2.4407 -1.1101 C.3 1 <0> 0.0270 15 H2 -3.3807 -1.7231 -1.2498 H 1 <0> 0.1347 16 C13 -2.8246 -3.1360 0.2151 C.3 1 <0> -0.0930 17 C14 -2.1009 -4.4512 0.3186 C.ar 1 <0> -0.1124 18 C15 -1.4782 -5.0478 -0.7559 C.ar 1 <0> -0.0534 19 C16 -0.8479 -6.2723 -0.6023 C.ar 1 <0> -0.1387 20 C17 -0.8270 -6.8991 0.6331 C.ar 1 <0> 0.1243 21 C18 -1.4408 -6.2921 1.7190 C.ar 1 <0> -0.1373 22 C19 -2.0729 -5.0774 1.5592 C.ar 1 <0> -0.0938 23 O1 -0.2089 -8.1004 0.7802 O.3 1 <0> -0.4948 24 H3 0.6639 2.0437 -0.1419 H 1 <0> 0.1233 25 H4 -1.1910 1.8524 0.0059 H 1 <0> 0.1119 26 H5 0.9069 -0.3338 -0.1697 H 1 <0> 0.1333 27 H6 -1.2561 -1.3431 0.9399 H 1 <0> 0.1354 28 H7 -2.1911 -0.1583 -0.0035 H 1 <0> 0.1318 29 H8 0.7583 -1.9927 -1.0826 H 1 <0> 0.1316 30 H9 -0.1870 -3.1443 -0.1102 H 1 <0> 0.1311 31 H10 -0.1593 -3.0211 -3.1658 H 1 <0> 0.0946 32 H11 0.7009 -4.2267 -2.1700 H 1 <0> 0.1132 33 H12 -1.4381 -4.9772 -4.1870 H 1 <0> 0.0758 34 H13 -0.6489 -6.1372 -3.0923 H 1 <0> 0.0769 35 H14 -2.8316 -7.0036 -3.9017 H 1 <0> 0.0728 36 H15 -2.8522 -6.7468 -2.1404 H 1 <0> 0.0690 37 H16 -3.9349 -4.8073 -4.2339 H 1 <0> 0.0672 38 H17 -4.9177 -5.8668 -3.1954 H 1 <0> 0.0737 39 H18 -4.7980 -3.5764 -2.2596 H 1 <0> 0.0744 40 H19 -3.9953 -4.7447 -1.1829 H 1 <0> 0.0793 41 H20 -2.4923 -2.4854 1.0241 H 1 <0> 0.0956 42 H21 -3.8948 -3.3123 0.3232 H 1 <0> 0.1206 43 H22 -0.3706 -6.7408 -1.4503 H 1 <0> 0.1371 44 H23 -1.4239 -6.7702 2.6873 H 1 <0> 0.1362 45 H24 -2.5512 -4.6080 2.4061 H 1 <0> 0.1312 46 H25 0.7257 -8.0351 1.0196 H 1 <0> 0.3984 47 H26 -1.2634 -1.1705 -1.9849 H 1 <0> 0.4231 @BOND 1 1 2 2 2 1 24 1 3 1 25 1 4 2 3 1 5 2 26 1 6 3 4 1 7 3 27 1 8 3 28 1 9 4 14 1 10 4 5 1 11 4 47 1 12 5 6 1 13 5 29 1 14 5 30 1 15 6 7 1 16 6 31 1 17 6 32 1 18 7 12 1 19 7 18 1 20 7 8 1 21 8 9 1 22 8 33 1 23 8 34 1 24 9 10 1 25 9 35 1 26 9 36 1 27 10 11 1 28 10 37 1 29 10 38 1 30 11 12 1 31 11 39 1 32 11 40 1 33 12 13 1 34 12 14 1 35 14 15 1 36 14 16 1 37 16 17 1 38 16 41 1 39 16 42 1 40 17 22 ar 41 17 18 ar 42 18 19 ar 43 19 20 ar 44 19 43 1 45 20 21 ar 46 20 23 1 47 21 22 ar 48 21 44 1 49 22 45 1 50 23 46 1 @MOLECULE ZINC03875993 59 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0048 1.5669 0.0180 C.3 1 <0> -0.1380 2 C2 0.0122 0.0371 -0.0046 C.3 1 <0> -0.0445 3 C3 -1.4014 -0.4804 0.1605 C.3 1 <0> -0.1007 4 C4 -1.9701 0.1246 1.4583 C.3 1 <0> -0.1133 5 C5 -1.0870 -0.2271 2.6467 C.3 1 <0> -0.0377 6 H1 -1.0924 -1.3111 2.7612 H 1 <0> 0.0734 7 C6 -1.6018 0.3758 3.9218 C.ar 1 <0> -0.1067 8 C7 -2.9751 0.5002 4.0831 C.ar 1 <0> -0.0791 9 C8 -3.5006 1.0381 5.2385 C.ar 1 <0> -0.2093 10 C9 -2.6484 1.4574 6.2500 C.ar 1 <0> 0.1306 11 C10 -1.2795 1.3371 6.0873 C.ar 1 <0> -0.1580 12 C11 -0.7507 0.8014 4.9204 C.ar 1 <0> -0.0335 13 C12 0.7488 0.7284 4.8031 C.3 1 <0> -0.0821 14 C13 1.1734 -0.1857 3.6547 C.3 1 <0> -0.1131 15 C14 0.3641 0.2176 2.4217 C.3 1 <0> -0.0740 16 H2 0.4008 1.2980 2.2814 H 1 <0> 0.0873 17 C15 0.8616 -0.4972 1.1823 C.3 1 <0> -0.0817 18 H3 0.7302 -1.5735 1.2945 H 1 <0> 0.0780 19 C16 2.2826 -0.1561 0.7205 C.3 1 <0> -0.1119 20 C17 2.2571 -0.5258 -0.7878 C.3 1 <0> -0.1443 21 C18 0.7742 -0.4525 -1.2305 C.3 1 <0> 0.2496 22 C19 0.2947 -1.7855 -1.6304 C.1 1 <0> -0.2083 23 C20 -0.0878 -2.8487 -1.9494 C.1 1 <0> -0.1820 24 O1 0.6244 0.4730 -2.3090 O.3 1 <0> -0.5402 25 O2 -3.1559 1.9844 7.3952 O.3 1 <0> -0.3094 26 C21 -4.5770 1.9659 7.5439 C.3 1 <0> 0.0801 27 C22 -5.1914 3.2300 6.9080 C.3 1 <0> -0.1479 28 C23 -6.3594 3.6022 7.8547 C.3 1 <0> -0.1243 29 C24 -5.7802 3.2807 9.2548 C.3 1 <0> -0.1238 30 C25 -4.9514 1.9981 9.0360 C.3 1 <0> -0.1226 31 H4 1.0306 1.9353 0.0148 H 1 <0> 0.0575 32 H5 -0.5182 1.9408 -0.8622 H 1 <0> 0.0637 33 H6 -0.5033 1.9146 0.9175 H 1 <0> 0.0648 34 H7 -2.0100 -0.1714 -0.6893 H 1 <0> 0.0669 35 H8 -1.3910 -1.5679 0.2329 H 1 <0> 0.0646 36 H9 -2.0210 1.2087 1.3570 H 1 <0> 0.0710 37 H10 -2.9731 -0.2672 1.6277 H 1 <0> 0.0649 38 H11 -3.6380 0.1728 3.2959 H 1 <0> 0.1244 39 H12 -4.5700 1.1329 5.3556 H 1 <0> 0.1267 40 H13 -0.6163 1.6631 6.8749 H 1 <0> 0.1269 41 H14 1.1419 1.7296 4.6260 H 1 <0> 0.0785 42 H15 1.1614 0.3443 5.7360 H 1 <0> 0.0759 43 H16 2.2376 -0.0574 3.4568 H 1 <0> 0.0720 44 H17 0.9702 -1.2240 3.9168 H 1 <0> 0.0662 45 H18 2.4867 0.9063 0.8537 H 1 <0> 0.0756 46 H19 3.0167 -0.7606 1.2532 H 1 <0> 0.0708 47 H20 2.8533 0.1868 -1.3578 H 1 <0> 0.0808 48 H21 2.6411 -1.5356 -0.9321 H 1 <0> 0.0721 49 H22 -0.4298 -3.7995 -2.2347 H 1 <0> 0.2180 50 H23 1.0882 0.2138 -3.1170 H 1 <0> 0.3779 51 H24 -4.9897 1.0728 7.0746 H 1 <0> 0.0761 52 H25 -4.4572 4.0349 6.8733 H 1 <0> 0.0797 53 H26 -5.5658 3.0106 5.9081 H 1 <0> 0.0708 54 H27 -6.6020 4.6615 7.7709 H 1 <0> 0.0722 55 H28 -7.2350 2.9867 7.6483 H 1 <0> 0.0700 56 H29 -5.1411 4.0938 9.5991 H 1 <0> 0.0701 57 H30 -6.5844 3.0983 9.9676 H 1 <0> 0.0711 58 H31 -5.5465 1.1211 9.2907 H 1 <0> 0.0772 59 H32 -4.0491 2.0279 9.6468 H 1 <0> 0.0812 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 17 1 6 2 21 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 15 1 16 5 7 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 38 1 21 9 10 ar 22 9 39 1 23 10 11 ar 24 10 25 1 25 11 12 ar 26 11 40 1 27 12 13 1 28 13 14 1 29 13 41 1 30 13 42 1 31 14 15 1 32 14 43 1 33 14 44 1 34 15 16 1 35 15 17 1 36 17 18 1 37 17 19 1 38 19 20 1 39 19 45 1 40 19 46 1 41 20 21 1 42 20 47 1 43 20 48 1 44 21 22 1 45 21 24 1 46 22 23 3 47 23 49 1 48 24 50 1 49 25 26 1 50 26 30 1 51 26 27 1 52 26 51 1 53 27 28 1 54 27 52 1 55 27 53 1 56 28 29 1 57 28 54 1 58 28 55 1 59 29 30 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 @MOLECULE ZINC01542393 64 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.5771 1.7197 1.2656 C.3 1 <0> -0.1590 2 C2 -4.4910 0.2364 1.6310 C.3 1 <0> -0.1209 3 C3 -3.7023 -0.5094 0.5529 C.3 1 <0> -0.1492 4 C4 -3.6161 -1.9927 0.9182 C.3 1 <0> -0.0158 5 N1 -2.8588 -2.7088 -0.1169 N.4 1 <0> -0.3855 6 C5 -1.4702 -2.2298 -0.1273 C.3 1 <0> -0.0158 7 C6 -0.7230 -2.8573 -1.3058 C.3 1 <0> -0.1494 8 C7 0.7406 -2.4123 -1.2769 C.3 1 <0> -0.1210 9 C8 1.4878 -3.0398 -2.4554 C.3 1 <0> -0.1589 10 C9 -2.8779 -4.1492 0.1707 C.3 1 <0> -0.0117 11 C10 -4.3105 -4.6736 0.0547 C.3 1 <0> -0.1838 12 C11 -4.3133 -6.1932 0.2324 C.3 1 <0> 0.1568 13 H1 -3.6262 -6.6441 -0.4836 H 1 <0> 0.1249 14 C12 -5.7040 -6.7240 -0.0032 C.ar 1 <0> -0.1188 15 C13 -6.5253 -6.9127 1.0497 C.ar 1 <0> -0.0630 16 C14 -7.8387 -7.4083 0.8813 C.ar 1 <0> -0.0479 17 C15 -8.3134 -7.7160 -0.4137 C.ar 1 <0> -0.0058 18 C16 -9.6102 -8.2062 -0.5786 C.ar 1 <0> -0.0963 19 C17 -10.4151 -8.3852 0.5241 C.ar 1 <0> -0.0061 20 C18 -9.9472 -8.0817 1.7984 C.ar 1 <0> -0.0949 21 C19 -8.6836 -7.6014 1.9849 C.ar 1 <0> -0.0053 22 Cl1 -8.1218 -7.2309 3.5852 Cl 1 <0> -0.0380 23 Cl2 -12.0280 -8.9945 0.3222 Cl 1 <0> -0.0327 24 C20 -7.4214 -7.5100 -1.5582 C.ar 1 <0> -0.0382 25 C21 -6.1213 -7.0077 -1.3240 C.ar 1 <0> -0.0075 26 C22 -5.2620 -6.8028 -2.4129 C.ar 1 <0> -0.1162 27 C23 -5.6913 -7.0846 -3.6765 C.ar 1 <0> -0.0642 28 C24 -6.9726 -7.5734 -3.9031 C.ar 1 <0> -0.1682 29 C25 -7.8297 -7.7940 -2.8628 C.ar 1 <0> -0.0381 30 C26 -7.4171 -7.8741 -5.3113 C.3 1 <0> 0.5062 31 F1 -6.3772 -7.5831 -6.2007 F 1 <0> -0.1733 32 F2 -7.7543 -9.2279 -5.4148 F 1 <0> -0.1705 33 F3 -8.5325 -7.0903 -5.6255 F 1 <0> -0.1720 34 O1 -3.8982 -6.5183 1.5606 O.3 1 <0> -0.5439 35 H2 -5.1391 2.2510 2.0337 H 1 <0> 0.0671 36 H3 -3.5721 2.1360 1.1973 H 1 <0> 0.0592 37 H4 -5.0816 1.8287 0.3056 H 1 <0> 0.0593 38 H5 -3.9865 0.1274 2.5911 H 1 <0> 0.0732 39 H6 -5.4961 -0.1799 1.6994 H 1 <0> 0.0728 40 H7 -4.2068 -0.4005 -0.4072 H 1 <0> 0.0862 41 H8 -2.6972 -0.0931 0.4845 H 1 <0> 0.0871 42 H9 -3.1116 -2.1017 1.8783 H 1 <0> 0.1311 43 H10 -4.6212 -2.4090 0.9866 H 1 <0> 0.1307 44 H11 -1.4609 -1.1445 -0.2276 H 1 <0> 0.1335 45 H12 -0.9813 -2.5127 0.8050 H 1 <0> 0.1309 46 H13 -0.7740 -3.9436 -1.2315 H 1 <0> 0.0863 47 H14 -1.1823 -2.5351 -2.2403 H 1 <0> 0.0869 48 H15 0.7916 -1.3261 -1.3512 H 1 <0> 0.0732 49 H16 1.2000 -2.7346 -0.3424 H 1 <0> 0.0732 50 H17 2.5304 -2.7228 -2.4349 H 1 <0> 0.0670 51 H18 1.4367 -4.1261 -2.3811 H 1 <0> 0.0591 52 H19 1.0284 -2.7176 -3.3899 H 1 <0> 0.0593 53 H20 -2.2410 -4.6709 -0.5437 H 1 <0> 0.1355 54 H21 -2.5081 -4.3228 1.1813 H 1 <0> 0.1387 55 H22 -4.9285 -4.2163 0.8274 H 1 <0> 0.0967 56 H23 -4.7111 -4.4219 -0.9272 H 1 <0> 0.1016 57 H24 -6.1718 -6.6805 2.0435 H 1 <0> 0.1377 58 H25 -9.9800 -8.4431 -1.5653 H 1 <0> 0.1505 59 H26 -10.5928 -8.2282 2.6518 H 1 <0> 0.1547 60 H27 -4.2640 -6.4228 -2.2517 H 1 <0> 0.1381 61 H28 -5.0265 -6.9254 -4.5127 H 1 <0> 0.1465 62 H29 -8.8226 -8.1755 -3.0496 H 1 <0> 0.1458 63 H30 -4.4654 -6.1492 2.2514 H 1 <0> 0.3805 64 H31 -3.2794 -2.5403 -1.0185 H 1 <0> 0.4216 @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 10 1 16 5 64 1 17 6 7 1 18 6 44 1 19 6 45 1 20 7 8 1 21 7 46 1 22 7 47 1 23 8 9 1 24 8 48 1 25 8 49 1 26 9 50 1 27 9 51 1 28 9 52 1 29 10 11 1 30 10 53 1 31 10 54 1 32 11 12 1 33 11 55 1 34 11 56 1 35 12 13 1 36 12 14 1 37 12 34 1 38 14 25 ar 39 14 15 ar 40 15 16 ar 41 15 57 1 42 16 21 ar 43 16 17 ar 44 17 18 ar 45 17 24 ar 46 18 19 ar 47 18 58 1 48 19 20 ar 49 19 23 1 50 20 21 ar 51 20 59 1 52 21 22 1 53 24 29 ar 54 24 25 ar 55 25 26 ar 56 26 27 ar 57 26 60 1 58 27 28 ar 59 27 61 1 60 28 29 ar 61 28 30 1 62 29 62 1 63 30 31 1 64 30 32 1 65 30 33 1 66 34 63 1 @MOLECULE ZINC01542392 56 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0580 2 N1 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.5635 3 C2 0.0241 -0.7433 1.2666 C.3 1 <0> 0.1209 4 C3 -1.4105 -1.0203 1.7205 C.3 1 <0> -0.1484 5 C4 -1.3875 -1.7923 3.0413 C.3 1 <0> 0.1229 6 N2 -2.7612 -2.0575 3.4759 N.am 1 <0> -0.7342 7 C5 -2.9875 -2.7295 4.6221 C.2 1 <0> 0.5010 8 O1 -2.0539 -3.1146 5.2937 O.2 1 <0> -0.5131 9 C6 -4.4005 -3.0023 5.0692 C.3 1 <0> 0.0649 10 H1 -4.9420 -3.5282 4.2828 H 1 <0> 0.1075 11 C7 -5.1126 -1.6720 5.3958 C.3 1 <0> -0.1461 12 C8 -5.9430 -2.0431 6.6546 C.3 1 <0> -0.1557 13 C9 -4.9979 -3.0613 7.3408 C.3 1 <0> 0.0456 14 O2 -4.3882 -3.7933 6.2633 O.3 1 <0> -0.3508 15 C10 0.0000 -0.6895 -1.2002 C.ar 1 <0> 0.6752 16 N3 -0.0147 0.0031 -2.3228 N.ar 1 <0> -0.5834 17 C11 -0.0176 -0.6255 -3.5089 C.ar 1 <0> 0.2205 18 C12 -0.0330 0.0812 -4.7179 C.ar 1 <0> -0.2301 19 C13 -0.0350 -0.6109 -5.9088 C.ar 1 <0> 0.2168 20 C14 -0.0223 -2.0124 -5.9221 C.ar 1 <0> 0.1144 21 C15 -0.0071 -2.7213 -4.7549 C.ar 1 <0> -0.1169 22 C16 -0.0043 -2.0417 -3.5303 C.ar 1 <0> -0.1900 23 C17 0.0117 -2.7310 -2.2937 C.ar 1 <0> 0.5599 24 N4 0.0183 -2.0190 -1.1759 N.ar 1 <0> -0.5911 25 N5 0.0253 -4.1098 -2.2534 N.pl3 1 <0> -0.7727 26 O3 -0.0255 -2.6738 -7.1106 O.3 1 <0> -0.2900 27 C18 -0.0120 -4.1018 -7.0585 C.3 1 <0> 0.0157 28 O4 -0.0499 0.0722 -7.0830 O.3 1 <0> -0.2783 29 C19 -0.0628 1.4989 -7.0034 C.3 1 <0> 0.0127 30 H2 1.0048 1.8381 0.0023 H 1 <0> 0.0893 31 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.0757 32 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.1105 33 H5 0.5496 -1.6879 1.1262 H 1 <0> 0.1095 34 H6 0.5371 -0.1514 2.0246 H 1 <0> 0.1054 35 H7 -1.9359 -0.0757 1.8610 H 1 <0> 0.0770 36 H8 -1.9235 -1.6122 0.9626 H 1 <0> 0.0780 37 H9 -0.8620 -2.7369 2.9008 H 1 <0> 0.0741 38 H10 -0.8745 -1.2004 3.7993 H 1 <0> 0.0731 39 H11 -3.5078 -1.7495 2.9388 H 1 <0> 0.4005 40 H12 -4.3882 -0.8905 5.6253 H 1 <0> 0.0814 41 H13 -5.7645 -1.3696 4.5762 H 1 <0> 0.0923 42 H14 -6.1074 -1.1712 7.2878 H 1 <0> 0.0907 43 H15 -6.8886 -2.5094 6.3780 H 1 <0> 0.0855 44 H16 -4.2378 -2.5396 7.9223 H 1 <0> 0.0659 45 H17 -5.5680 -3.7353 7.9801 H 1 <0> 0.0957 46 H18 -0.0436 1.1612 -4.7164 H 1 <0> 0.1673 47 H19 0.0022 -3.8010 -4.7761 H 1 <0> 0.1587 48 H20 0.0239 -4.6192 -3.0789 H 1 <0> 0.4285 49 H21 0.0362 -4.5700 -1.3996 H 1 <0> 0.4312 50 H22 -0.8947 -4.4542 -6.5248 H 1 <0> 0.0636 51 H23 -0.0163 -4.5025 -8.0721 H 1 <0> 0.1175 52 H24 0.8852 -4.4380 -6.5387 H 1 <0> 0.0638 53 H25 -0.0740 1.9188 -8.0092 H 1 <0> 0.1203 54 H26 -0.9521 1.8247 -6.4638 H 1 <0> 0.0682 55 H27 0.8277 1.8416 -6.4766 H 1 <0> 0.0685 56 H28 -0.0238 0.9725 -2.2910 H 1 <0> 0.4356 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 15 1 7 3 4 1 8 3 33 1 9 3 34 1 10 4 5 1 11 4 35 1 12 4 36 1 13 5 6 1 14 5 37 1 15 5 38 1 16 6 7 am 17 6 39 1 18 7 8 2 19 7 9 1 20 9 10 1 21 9 14 1 22 9 11 1 23 11 12 1 24 11 40 1 25 11 41 1 26 12 13 1 27 12 42 1 28 12 43 1 29 13 14 1 30 13 44 1 31 13 45 1 32 15 24 ar 33 15 16 ar 34 16 17 ar 35 16 56 1 36 17 22 ar 37 17 18 ar 38 18 19 ar 39 18 46 1 40 19 20 ar 41 19 28 1 42 20 21 ar 43 20 26 1 44 21 22 ar 45 21 47 1 46 22 23 ar 47 23 24 ar 48 23 25 1 49 25 48 1 50 25 49 1 51 26 27 1 52 27 50 1 53 27 51 1 54 27 52 1 55 28 29 1 56 29 53 1 57 29 54 1 58 29 55 1 @MOLECULE ZINC03875998 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.2266 0.7491 0.4421 C.3 1 <0> -0.2082 2 C2 0.0023 -0.0041 0.0019 C.2 1 <0> 0.3656 3 O1 0.9889 -0.0094 0.6983 O.2 1 <0> -0.4545 4 C3 -0.0000 -0.7495 -1.3054 C.3 1 <0> -0.1362 5 H1 -0.5865 -0.2206 -2.0518 H 1 <0> 0.0989 6 C4 1.4517 -0.9667 -1.8057 C.3 1 <0> -0.1194 7 C5 1.6116 -2.4995 -2.0257 C.3 1 <0> -0.1191 8 C6 0.1520 -2.9399 -2.2420 C.3 1 <0> -0.0734 9 H2 -0.1775 -2.5710 -3.2176 H 1 <0> 0.0855 10 C7 -0.5561 -2.1646 -1.1041 C.3 1 <0> -0.0425 11 C8 -2.0487 -2.3281 -1.2681 C.3 1 <0> -0.1071 12 C9 -2.4263 -3.8081 -1.2286 C.3 1 <0> -0.1084 13 C10 -1.6066 -4.7143 -2.1343 C.3 1 <0> -0.0629 14 H3 -1.7099 -5.7387 -1.6788 H 1 <0> 0.0643 15 C11 -0.1163 -4.4143 -2.1009 C.3 1 <0> -0.0450 16 H4 0.2702 -4.7471 -1.1147 H 1 <0> 0.0855 17 C12 0.6572 -5.2054 -3.1146 C.2 1 <0> -0.0943 18 C13 0.0965 -5.7898 -4.1623 C.2 1 <0> -0.1524 19 C14 -1.3365 -5.6901 -4.4126 C.2 1 <0> 0.0296 20 C15 -1.8724 -6.3601 -5.4623 C.2 1 <0> -0.2480 21 C16 -3.2468 -6.3312 -5.7368 C.2 1 <0> 0.3875 22 O2 -3.6630 -6.8360 -6.7631 O.2 1 <0> -0.4717 23 C17 -4.2176 -5.6968 -4.7777 C.3 1 <0> -0.1694 24 C18 -3.5750 -5.5415 -3.4005 C.3 1 <0> -0.1099 25 C19 -2.2108 -4.8414 -3.5228 C.3 1 <0> -0.0241 26 C20 -2.4140 -3.4805 -4.1875 C.3 1 <0> -0.1451 27 C21 -0.1237 -2.6583 0.2768 C.3 1 <0> -0.1525 28 H5 -1.1793 1.7718 0.0680 H 1 <0> 0.0958 29 H6 -2.1152 0.2578 0.0457 H 1 <0> 0.0851 30 H7 -1.2740 0.7623 1.5310 H 1 <0> 0.0841 31 H8 1.6047 -0.4390 -2.7463 H 1 <0> 0.0683 32 H9 2.1630 -0.6198 -1.0581 H 1 <0> 0.0809 33 H10 2.1970 -2.6923 -2.9272 H 1 <0> 0.0661 34 H11 2.0581 -2.9840 -1.1681 H 1 <0> 0.0737 35 H12 -2.5517 -1.8118 -0.4328 H 1 <0> 0.0617 36 H13 -2.3839 -1.8519 -2.1870 H 1 <0> 0.0724 37 H14 -2.3375 -4.1757 -0.1972 H 1 <0> 0.0643 38 H15 -3.4868 -3.9054 -1.4929 H 1 <0> 0.0699 39 H16 1.7293 -5.3036 -2.9795 H 1 <0> 0.1194 40 H17 0.7141 -6.3582 -4.8467 H 1 <0> 0.1239 41 H18 -1.2189 -6.9307 -6.1061 H 1 <0> 0.1313 42 H19 -4.5506 -4.7354 -5.1611 H 1 <0> 0.1030 43 H20 -5.0961 -6.3491 -4.6869 H 1 <0> 0.0947 44 H21 -4.2278 -4.9518 -2.7578 H 1 <0> 0.0831 45 H22 -3.4250 -6.5268 -2.9537 H 1 <0> 0.0708 46 H23 -1.4532 -2.9743 -4.2802 H 1 <0> 0.0651 47 H24 -2.8479 -3.6208 -5.1775 H 1 <0> 0.0581 48 H25 -3.0861 -2.8756 -3.5787 H 1 <0> 0.0716 49 H26 -0.6108 -2.0589 1.0459 H 1 <0> 0.0541 50 H27 -0.4100 -3.7034 0.3951 H 1 <0> 0.0631 51 H28 0.9579 -2.5647 0.3739 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 2 33 17 39 1 34 18 19 1 35 18 40 1 36 19 25 1 37 19 20 2 38 20 21 1 39 20 41 1 40 21 22 2 41 21 23 1 42 23 24 1 43 23 42 1 44 23 43 1 45 24 25 1 46 24 44 1 47 24 45 1 48 25 26 1 49 26 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 27 51 1 @MOLECULE ZINC01542199 46 48 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> 0.0613 3 O1 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.3472 4 C3 0.7759 -1.7988 -1.3348 C.2 1 <0> 0.5156 5 O2 0.3121 -2.5500 -0.4998 O.2 1 <0> -0.4982 6 C4 1.4533 -2.3466 -2.5240 C.ar 1 <0> -0.1784 7 C5 1.5626 -3.7349 -2.7036 C.ar 1 <0> -0.0058 8 C6 2.1990 -4.2012 -3.8213 C.ar 1 <0> -0.1547 9 C7 2.7187 -3.2871 -4.7461 C.ar 1 <0> 0.2724 10 N1 2.5999 -1.9753 -4.5489 N.ar 1 <0> -0.4745 11 C8 1.9900 -1.4905 -3.4901 C.ar 1 <0> 0.1697 12 C9 3.3864 -3.7687 -5.9178 C.1 1 <0> -0.1297 13 C10 3.9338 -4.1634 -6.8784 C.1 1 <0> -0.0528 14 C11 4.6016 -4.6449 -8.0501 C.ar 1 <0> -0.0009 15 C12 4.7284 -6.0213 -8.2715 C.ar 1 <0> -0.0740 16 C13 5.3792 -6.4648 -9.3959 C.ar 1 <0> -0.0993 17 C14 5.9089 -5.5592 -10.3206 C.ar 1 <0> -0.0584 18 C15 5.7763 -4.1949 -10.1182 C.ar 1 <0> -0.0713 19 C16 5.1233 -3.7450 -8.9784 C.ar 1 <0> -0.0739 20 C17 6.2673 -3.1412 -11.0668 C.3 1 <0> -0.0300 21 C18 7.4062 -3.6044 -11.9579 C.3 1 <0> -0.1133 22 C19 6.9214 -4.7766 -12.8234 C.3 1 <0> -0.1112 23 S1 6.7485 -6.2162 -11.7282 S.3 1 <0> -0.1157 24 C20 5.1011 -2.7000 -11.9535 C.3 1 <0> -0.1461 25 C21 6.7419 -1.9348 -10.2543 C.3 1 <0> -0.1453 26 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0683 27 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0683 28 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0821 29 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0707 30 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0707 31 H6 1.1535 -4.4195 -1.9754 H 1 <0> 0.1570 32 H7 2.2999 -5.2634 -3.9885 H 1 <0> 0.1527 33 H8 1.9070 -0.4213 -3.3630 H 1 <0> 0.1796 34 H9 4.3185 -6.7274 -7.5645 H 1 <0> 0.1359 35 H10 5.4837 -7.5258 -9.5683 H 1 <0> 0.1358 36 H11 5.0222 -2.6836 -8.8063 H 1 <0> 0.1350 37 H12 7.7230 -2.7832 -12.6009 H 1 <0> 0.0877 38 H13 8.2434 -3.9292 -11.3402 H 1 <0> 0.0808 39 H14 5.9583 -4.5335 -13.2720 H 1 <0> 0.0992 40 H15 7.6524 -4.9893 -13.6035 H 1 <0> 0.1146 41 H16 4.3037 -2.2953 -11.3303 H 1 <0> 0.0619 42 H17 5.4432 -1.9335 -12.6489 H 1 <0> 0.0658 43 H18 4.7257 -3.5567 -12.5130 H 1 <0> 0.0592 44 H19 7.5494 -2.2399 -9.5887 H 1 <0> 0.0613 45 H20 7.1020 -1.1599 -10.9310 H 1 <0> 0.0644 46 H21 5.9124 -1.5450 -9.6643 H 1 <0> 0.0638 @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 4 5 2 10 4 6 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 31 1 15 8 9 ar 16 8 32 1 17 9 10 ar 18 9 12 1 19 10 11 ar 20 11 33 1 21 12 13 3 22 13 14 1 23 14 19 ar 24 14 15 ar 25 15 16 ar 26 15 34 1 27 16 17 ar 28 16 35 1 29 17 23 1 30 17 18 ar 31 18 19 ar 32 18 20 1 33 19 36 1 34 20 21 1 35 20 24 1 36 20 25 1 37 21 22 1 38 21 37 1 39 21 38 1 40 22 23 1 41 22 39 1 42 22 40 1 43 24 41 1 44 24 42 1 45 24 43 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE ZINC03830431 70 74 0 0 0 SMALL USER_CHARGES (6R,7R)-7-[[(2S)-2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid @ATOM 1 C1 -3.8776 -2.3649 -4.3033 C.3 1 <0> -0.1704 2 C2 -3.9128 -2.7075 -2.8126 C.3 1 <0> 0.1058 3 N1 -2.5434 -2.8043 -2.3013 N.am 1 <0> -0.6015 4 C3 -1.8448 -4.0898 -2.3247 C.3 1 <0> 0.0956 5 C4 -0.3678 -3.8907 -2.6524 C.3 1 <0> 0.0721 6 N2 0.2223 -2.8828 -1.7711 N.am 1 <0> -0.5717 7 C5 -0.4920 -1.7988 -1.4078 C.2 1 <0> 0.5155 8 O1 0.0254 -0.9075 -0.7679 O.2 1 <0> -0.4097 9 C6 -1.9320 -1.7101 -1.8053 C.2 1 <0> 0.5192 10 O2 -2.5407 -0.6674 -1.6832 O.2 1 <0> -0.4770 11 C7 1.4831 -3.0387 -1.3210 C.2 1 <0> 0.7047 12 O3 2.0025 -2.1657 -0.6537 O.2 1 <0> -0.5161 13 N3 2.1679 -4.1628 -1.6108 N.am 1 <0> -0.7145 14 C8 3.4901 -4.3875 -1.0212 C.3 1 <0> 0.1925 15 H1 4.0136 -3.4359 -0.9296 H 1 <0> 0.1330 16 C9 3.3328 -5.0077 0.3432 C.ar 1 <0> -0.1225 17 C10 2.3664 -5.9736 0.5551 C.ar 1 <0> -0.0777 18 C11 2.2240 -6.5477 1.8035 C.ar 1 <0> -0.1425 19 C12 3.0441 -6.1462 2.8479 C.ar 1 <0> 0.1184 20 C13 4.0092 -5.1728 2.6342 C.ar 1 <0> -0.1383 21 C14 4.1514 -4.6058 1.3825 C.ar 1 <0> -0.0788 22 O4 2.9026 -6.7058 4.0783 O.3 1 <0> -0.4959 23 C15 4.2836 -5.3143 -1.9058 C.2 1 <0> 0.5262 24 O5 3.7930 -5.7447 -2.9281 O.2 1 <0> -0.5235 25 N4 5.5384 -5.6649 -1.5609 N.am 1 <0> -0.6898 26 C16 6.3098 -6.5658 -2.4209 C.3 1 <0> 0.1183 27 H2 5.9859 -6.5308 -3.4610 H 1 <0> 0.1449 28 C17 7.8126 -6.4168 -2.2512 C.3 1 <0> 0.1351 29 H3 8.4017 -6.4423 -3.1680 H 1 <0> 0.1502 30 N5 7.6737 -7.7040 -1.5065 N.am 1 <0> -0.5656 31 C18 6.4110 -7.9723 -1.8740 C.2 1 <0> 0.5418 32 O6 5.6702 -8.9299 -1.7996 O.2 1 <0> -0.4202 33 C19 8.6119 -8.2463 -0.6042 C.2 1 <0> 0.1346 34 C20 9.5314 -7.4746 -0.0487 C.2 1 <0> -0.1777 35 C21 9.7855 -6.0197 -0.2746 C.3 1 <0> -0.0195 36 S1 8.3455 -5.1872 -1.0127 S.3 1 <0> -0.2302 37 C22 10.4425 -8.1518 0.9425 C.3 1 <0> -0.0524 38 S2 11.8425 -8.8928 0.0667 S.3 1 <0> 0.0873 39 C23 12.7173 -9.5940 1.4260 C.2 1 <0> 0.2335 40 N6 12.3667 -9.5399 2.6926 N.2 1 <0> -0.3391 41 N7 13.2261 -10.1531 3.4238 N.2 1 <0> -0.0378 42 N8 14.1723 -10.6359 2.6936 N.2 1 <0> -0.1087 43 N9 13.8739 -10.2950 1.3627 N.pl3 1 <0> -0.3822 44 C24 14.6495 -10.6252 0.1646 C.3 1 <0> 0.0931 45 C25 8.5677 -9.6831 -0.2779 C.2 1 <0> 0.4800 46 O7 7.5564 -10.3230 -0.4879 O.co2 1 <0> -0.5914 47 H4 -3.3686 -1.4115 -4.4451 H 1 <0> 0.0598 48 H5 -3.3425 -3.1462 -4.8432 H 1 <0> 0.0600 49 H6 -4.8965 -2.2929 -4.6838 H 1 <0> 0.0721 50 H7 -4.4218 -3.6609 -2.6709 H 1 <0> 0.0871 51 H8 -4.4478 -1.9262 -2.2728 H 1 <0> 0.0908 52 H9 -1.9355 -4.5661 -1.3484 H 1 <0> 0.0849 53 H10 -2.2976 -4.7314 -3.0806 H 1 <0> 0.1157 54 H11 -0.2701 -3.5645 -3.6879 H 1 <0> 0.0977 55 H12 0.1596 -4.8357 -2.5218 H 1 <0> 0.1131 56 H13 1.7854 -4.8229 -2.2098 H 1 <0> 0.4090 57 H14 1.7253 -6.2827 -0.2573 H 1 <0> 0.1236 58 H15 1.4719 -7.3053 1.9674 H 1 <0> 0.1312 59 H16 4.6491 -4.8588 3.4456 H 1 <0> 0.1347 60 H17 4.9028 -3.8483 1.2155 H 1 <0> 0.1337 61 H18 2.2780 -6.2413 4.6521 H 1 <0> 0.3903 62 H19 5.9308 -5.3207 -0.7433 H 1 <0> 0.4178 63 H20 10.6404 -5.9081 -0.9415 H 1 <0> 0.1007 64 H21 10.0169 -5.5484 0.6806 H 1 <0> 0.1225 65 H22 10.8098 -7.4173 1.6592 H 1 <0> 0.0779 66 H23 9.8910 -8.9300 1.4701 H 1 <0> 0.1482 67 H24 15.3760 -9.8355 -0.0270 H 1 <0> 0.0863 68 H25 15.1716 -11.5696 0.3186 H 1 <0> 0.0989 69 H26 13.9781 -10.7163 -0.6892 H 1 <0> 0.0991 70 O8 9.6491 -10.2870 0.2535 O.co2 1 <0> -0.7023 @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 9 am 9 3 4 1 10 4 5 1 11 4 52 1 12 4 53 1 13 5 6 1 14 5 54 1 15 5 55 1 16 6 7 am 17 6 11 am 18 7 8 2 19 7 9 1 20 9 10 2 21 11 12 2 22 11 13 am 23 13 14 1 24 13 56 1 25 14 15 1 26 14 16 1 27 14 23 1 28 16 21 ar 29 16 17 ar 30 17 18 ar 31 17 57 1 32 18 19 ar 33 18 58 1 34 19 20 ar 35 19 22 1 36 20 21 ar 37 20 59 1 38 21 60 1 39 22 61 1 40 23 24 2 41 23 25 am 42 25 26 1 43 25 62 1 44 26 27 1 45 26 31 1 46 26 28 1 47 28 29 1 48 28 36 1 49 28 30 1 50 30 31 am 51 30 33 1 52 31 32 2 53 33 34 2 54 33 45 1 55 34 35 1 56 34 37 1 57 35 36 1 58 35 63 1 59 35 64 1 60 37 38 1 61 37 65 1 62 37 66 1 63 38 39 1 64 39 43 1 65 39 40 2 66 40 41 1 67 41 42 2 68 42 43 1 69 43 44 1 70 44 67 1 71 44 68 1 72 44 69 1 73 45 46 2 74 45 70 1 @MOLECULE ZINC02021931 56 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3316 1.7096 -1.0843 C.3 1 <0> -0.1799 2 C2 -0.3276 0.1820 -0.9987 C.3 1 <0> 0.0549 3 C3 0.1814 -0.2503 0.3779 C.3 1 <0> -0.1803 4 C4 -1.7494 -0.3441 -1.2051 C.3 1 <0> -0.1763 5 N1 0.5527 -0.3644 -2.0400 N.4 1 <0> -0.4993 6 C5 1.9178 0.1407 -1.8419 C.3 1 <0> -0.0544 7 C6 2.8347 -0.4284 -2.9265 C.3 1 <0> 0.1413 8 H1 2.7692 -1.5164 -2.9235 H 1 <0> 0.1366 9 C7 4.2564 -0.0100 -2.6528 C.ar 1 <0> -0.1117 10 C8 4.6810 1.2584 -2.9997 C.ar 1 <0> -0.1018 11 C9 5.9895 1.6460 -2.7488 C.ar 1 <0> 0.1370 12 C10 6.8709 0.7597 -2.1492 C.ar 1 <0> -0.1026 13 C11 6.4424 -0.5121 -1.8017 C.ar 1 <0> 0.1366 14 C12 5.1315 -0.8933 -2.0503 C.ar 1 <0> -0.0944 15 O1 7.3045 -1.3835 -1.2141 O.3 1 <0> -0.3028 16 C13 7.5854 -1.2112 0.0918 C.2 1 <0> 0.6447 17 O2 6.9919 -0.3681 0.7349 O.2 1 <0> -0.5497 18 N2 8.5246 -1.9741 0.6854 N.am 1 <0> -0.5939 19 C14 8.8302 -1.7868 2.1058 C.3 1 <0> 0.1011 20 C15 9.2400 -2.9906 -0.0899 C.3 1 <0> 0.0754 21 O3 6.4069 2.8936 -3.0910 O.3 1 <0> -0.3033 22 C16 6.0163 3.9252 -2.3183 C.2 1 <0> 0.6474 23 O4 5.2507 3.7360 -1.3938 O.2 1 <0> -0.5553 24 N3 6.4747 5.1673 -2.5703 N.am 1 <0> -0.5927 25 C17 6.0499 6.2894 -1.7297 C.3 1 <0> 0.0965 26 C18 7.3978 5.3953 -3.6848 C.3 1 <0> 0.0725 27 O5 2.4289 0.0697 -4.2029 O.3 1 <0> -0.5436 28 H2 0.6813 2.0844 -0.9372 H 1 <0> 0.0824 29 H3 -0.6942 2.0176 -2.0650 H 1 <0> 0.0826 30 H4 -0.9848 2.1151 -0.3116 H 1 <0> 0.1066 31 H5 -0.4718 0.1551 1.1506 H 1 <0> 0.1067 32 H6 0.1843 -1.3386 0.4388 H 1 <0> 0.0830 33 H7 1.1943 0.1245 0.5249 H 1 <0> 0.0829 34 H8 -2.1120 -0.0361 -2.1858 H 1 <0> 0.0827 35 H9 -1.7465 -1.4324 -1.1441 H 1 <0> 0.0826 36 H10 -2.4026 0.0613 -0.4324 H 1 <0> 0.1068 37 H11 0.5554 -1.3718 -1.9836 H 1 <0> 0.4269 38 H12 1.9150 1.2290 -1.9028 H 1 <0> 0.1416 39 H13 2.2805 -0.1673 -0.8612 H 1 <0> 0.1490 40 H14 3.9940 1.9485 -3.4668 H 1 <0> 0.1354 41 H15 7.8898 1.0595 -1.9534 H 1 <0> 0.1456 42 H16 4.7961 -1.8826 -1.7761 H 1 <0> 0.1445 43 H17 7.9325 -1.9666 2.6974 H 1 <0> 0.0683 44 H18 9.6092 -2.4878 2.4054 H 1 <0> 0.0912 45 H19 9.1762 -0.7665 2.2716 H 1 <0> 0.0689 46 H20 10.1355 -2.5499 -0.5280 H 1 <0> 0.0651 47 H21 9.5237 -3.8143 0.5652 H 1 <0> 0.0827 48 H22 8.5932 -3.3640 -0.8838 H 1 <0> 0.0796 49 H23 6.7420 6.4005 -0.8949 H 1 <0> 0.0656 50 H24 6.0443 7.2048 -2.3213 H 1 <0> 0.0848 51 H25 5.0473 6.0978 -1.3474 H 1 <0> 0.0818 52 H26 7.5970 4.4506 -4.1907 H 1 <0> 0.0871 53 H27 6.9510 6.0973 -4.3888 H 1 <0> 0.0721 54 H28 8.3322 5.8077 -3.3041 H 1 <0> 0.0721 55 H29 2.4622 1.0332 -4.2778 H 1 <0> 0.3894 56 H30 0.2171 -0.0793 -2.9479 H 1 <0> 0.4304 @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 2 5 1 8 3 31 1 9 3 32 1 10 3 33 1 11 4 34 1 12 4 35 1 13 4 36 1 14 5 6 1 15 5 37 1 16 5 56 1 17 6 7 1 18 6 38 1 19 6 39 1 20 7 8 1 21 7 9 1 22 7 27 1 23 9 14 ar 24 9 10 ar 25 10 11 ar 26 10 40 1 27 11 12 ar 28 11 21 1 29 12 13 ar 30 12 41 1 31 13 14 ar 32 13 15 1 33 14 42 1 34 15 16 1 35 16 17 2 36 16 18 am 37 18 19 1 38 18 20 1 39 19 43 1 40 19 44 1 41 19 45 1 42 20 46 1 43 20 47 1 44 20 48 1 45 21 22 1 46 22 23 2 47 22 24 am 48 24 25 1 49 24 26 1 50 25 49 1 51 25 50 1 52 25 51 1 53 26 52 1 54 26 53 1 55 26 54 1 56 27 55 1 @MOLECULE ZINC04099009 78 85 0 0 0 SMALL USER_CHARGES [9,10-dihydroxy-3-(2-thienyl)-2,4,7-trioxabicyclo[4.4.0]dec-8-yl]oxy-(4-hydroxy-3,5-dimethoxy-phenyl)-BLAHone @ATOM 1 C1 -1.2357 5.6113 -1.3177 C.3 1 <0> 0.0248 2 O1 0.0050 5.0612 -0.8702 O.3 1 <0> -0.3001 3 C2 -0.0127 3.7739 -0.4321 C.ar 1 <0> 0.1429 4 C3 -1.1993 3.0563 -0.4332 C.ar 1 <0> -0.2268 5 C4 -1.2194 1.7497 0.0173 C.ar 1 <0> -0.0215 6 C5 -0.0558 1.1495 0.4607 C.ar 1 <0> -0.2075 7 C6 1.1349 1.8601 0.4650 C.ar 1 <0> 0.1472 8 C7 1.1584 3.1758 0.0178 C.ar 1 <0> 0.0440 9 O2 2.3249 3.8768 0.0209 O.3 1 <0> -0.4722 10 O3 2.2781 1.2706 0.9067 O.3 1 <0> -0.3015 11 C8 2.1795 -0.0838 1.3515 C.3 1 <0> 0.0230 12 C9 -2.5124 0.9755 0.0197 C.3 1 <0> 0.0203 13 H1 -2.3045 -0.0902 -0.0761 H 1 <0> 0.1130 14 C10 -3.3875 1.4337 -1.1314 C.ar 1 <0> -0.0386 15 C11 -3.0783 0.9540 -2.3971 C.ar 1 <0> -0.0908 16 C12 -3.8379 1.3198 -3.4927 C.ar 1 <0> 0.0507 17 C13 -4.9243 2.1752 -3.3224 C.ar 1 <0> 0.0391 18 C14 -5.2266 2.6527 -2.0607 C.ar 1 <0> -0.0915 19 C15 -4.4558 2.2893 -0.9644 C.ar 1 <0> -0.1031 20 C16 -4.8328 2.8840 0.3790 C.3 1 <0> 0.1548 21 H2 -5.0953 3.9348 0.2570 H 1 <0> 0.1018 22 C17 -3.6298 2.7577 1.2958 C.3 1 <0> -0.1392 23 H3 -2.7993 3.3797 0.9620 H 1 <0> 0.1297 24 C18 -3.2649 1.2375 1.3085 C.3 1 <0> -0.1483 25 H4 -4.1682 0.6289 1.3505 H 1 <0> 0.1379 26 C19 -2.4900 1.1281 2.5946 C.2 1 <0> 0.4968 27 O4 -1.6291 0.3131 2.8276 O.2 1 <0> -0.4412 28 O5 -2.9107 2.1000 3.4378 O.3 1 <0> -0.3439 29 C20 -3.9240 2.9469 2.7922 C.3 1 <0> 0.0683 30 O6 -5.9396 2.1686 0.9315 O.3 1 <0> -0.3459 31 C21 -7.2153 2.6961 0.5623 C.3 1 <0> 0.2233 32 H5 -7.2864 2.7434 -0.5244 H 1 <0> 0.0749 33 C22 -8.3177 1.7845 1.1040 C.3 1 <0> 0.0630 34 H6 -8.2060 1.6821 2.1834 H 1 <0> 0.0874 35 C23 -9.6908 2.3911 0.7892 C.3 1 <0> 0.1287 36 H7 -9.8311 2.4395 -0.2907 H 1 <0> 0.0777 37 C24 -9.7432 3.8009 1.3778 C.3 1 <0> 0.0664 38 H8 -9.6184 3.7480 2.4594 H 1 <0> 0.0875 39 C25 -8.6023 4.6279 0.7712 C.3 1 <0> 0.0373 40 H9 -8.7124 4.6576 -0.3128 H 1 <0> 0.0880 41 O7 -7.3592 4.0135 1.1033 O.3 1 <0> -0.3817 42 C26 -8.6848 6.0490 1.3300 C.3 1 <0> 0.0713 43 O8 -9.9923 6.5669 1.0541 O.3 1 <0> -0.3706 44 C27 -11.0616 5.7786 1.5788 C.3 1 <0> 0.3367 45 H10 -10.9930 5.7578 2.6664 H 1 <0> 0.0868 46 O9 -10.9816 4.4415 1.0723 O.3 1 <0> -0.3592 47 C28 -12.3783 6.3888 1.1727 C.2 1 <0> -0.1642 48 C29 -12.8654 7.6248 1.4418 C.2 1 <0> -0.1195 49 C30 -14.1123 7.9739 0.9578 C.2 1 <0> -0.1650 50 C31 -14.8155 7.0662 0.2373 C.2 1 <0> -0.1719 51 S1 -13.7046 5.6687 0.2190 S.3 1 <0> 0.1016 52 O10 -10.7168 1.5874 1.3753 O.3 1 <0> -0.5410 53 O11 -8.2145 0.4977 0.4911 O.3 1 <0> -0.5493 54 O12 -5.5113 2.3816 -4.5373 O.3 1 <0> -0.3051 55 C32 -5.0207 1.3273 -5.3862 C.3 1 <0> 0.2123 56 O13 -3.7416 0.9946 -4.8149 O.3 1 <0> -0.3033 57 H11 -1.0815 6.6414 -1.6391 H 1 <0> 0.1049 58 H12 -1.6137 5.0226 -2.1535 H 1 <0> 0.0568 59 H13 -1.9581 5.5895 -0.5018 H 1 <0> 0.0549 60 H14 -2.1098 3.5205 -0.7823 H 1 <0> 0.1362 61 H15 -0.0750 0.1272 0.8084 H 1 <0> 0.1430 62 H16 2.4908 4.3607 0.8415 H 1 <0> 0.3834 63 H17 1.4790 -0.1426 2.1845 H 1 <0> 0.0635 64 H18 1.8243 -0.7101 0.5331 H 1 <0> 0.0576 65 H19 3.1601 -0.4319 1.6762 H 1 <0> 0.1036 66 H20 -2.2373 0.2891 -2.5267 H 1 <0> 0.1415 67 H21 -6.0692 3.3148 -1.9267 H 1 <0> 0.1327 68 H22 -3.7957 3.9900 3.0814 H 1 <0> 0.1123 69 H23 -4.9293 2.6021 3.0340 H 1 <0> 0.1039 70 H24 -7.9327 6.6762 0.8514 H 1 <0> 0.1200 71 H25 -8.5169 6.0302 2.4068 H 1 <0> 0.0751 72 H26 -12.2868 8.3273 2.0232 H 1 <0> 0.1373 73 H27 -14.5216 8.9538 1.1539 H 1 <0> 0.1382 74 H28 -15.7940 7.1631 -0.2093 H 1 <0> 0.1892 75 H29 -10.7305 0.6741 1.0578 H 1 <0> 0.3914 76 H30 -7.3713 0.0523 0.6511 H 1 <0> 0.3950 77 H31 -5.6897 0.4673 -5.3543 H 1 <0> 0.0893 78 H32 -4.9020 1.6835 -6.4095 H 1 <0> 0.1363 @BOND 1 1 2 1 2 1 57 1 3 1 58 1 4 1 59 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 60 1 10 5 6 ar 11 5 12 1 12 6 7 ar 13 6 61 1 14 7 8 ar 15 7 10 1 16 8 9 1 17 9 62 1 18 10 11 1 19 11 63 1 20 11 64 1 21 11 65 1 22 12 13 1 23 12 24 1 24 12 14 1 25 14 19 ar 26 14 15 ar 27 15 16 ar 28 15 66 1 29 16 56 1 30 16 17 ar 31 17 18 ar 32 17 54 1 33 18 19 ar 34 18 67 1 35 19 20 1 36 20 21 1 37 20 22 1 38 20 30 1 39 22 23 1 40 22 29 1 41 22 24 1 42 24 25 1 43 24 26 1 44 26 27 2 45 26 28 1 46 28 29 1 47 29 68 1 48 29 69 1 49 30 31 1 50 31 32 1 51 31 41 1 52 31 33 1 53 33 34 1 54 33 35 1 55 33 53 1 56 35 36 1 57 35 37 1 58 35 52 1 59 37 38 1 60 37 46 1 61 37 39 1 62 39 40 1 63 39 41 1 64 39 42 1 65 42 43 1 66 42 70 1 67 42 71 1 68 43 44 1 69 44 45 1 70 44 46 1 71 44 47 1 72 47 51 1 73 47 48 2 74 48 49 1 75 48 72 1 76 49 50 2 77 49 73 1 78 50 51 1 79 50 74 1 80 52 75 1 81 53 76 1 82 54 55 1 83 55 56 1 84 55 77 1 85 55 78 1 @MOLECULE ZINC15111061 58 58 0 0 0 SMALL USER_CHARGES 7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]heptanoic acid @ATOM 1 C1 2.1254 1.3676 -6.2511 C.3 1 <0> -0.1536 2 C2 1.3720 1.8019 -4.9923 C.3 1 <0> -0.1262 3 C3 2.0826 1.2475 -3.7559 C.3 1 <0> -0.1201 4 C4 1.3292 1.6819 -2.4971 C.3 1 <0> -0.1179 5 C5 2.0397 1.1274 -1.2607 C.3 1 <0> -0.1463 6 C6 1.2864 1.5618 -0.0018 C.3 1 <0> 0.1380 7 H1 1.1856 2.6471 0.0050 H 1 <0> 0.0989 8 C7 2.0519 1.1207 1.2190 C.2 1 <0> -0.1988 9 C8 2.4771 2.0098 2.0821 C.2 1 <0> -0.1094 10 C9 3.2426 1.5687 3.3029 C.3 1 <0> -0.0524 11 H2 3.3956 0.4896 3.2886 H 1 <0> 0.1006 12 C10 4.5990 2.3130 3.3934 C.3 1 <0> 0.1093 13 H3 5.3645 1.7954 2.8153 H 1 <0> 0.0773 14 C11 4.9132 2.2452 4.9086 C.3 1 <0> -0.2110 15 C12 3.5641 2.4208 5.5831 C.2 1 <0> 0.3793 16 O1 3.3720 2.8252 6.7046 O.2 1 <0> -0.4297 17 C13 2.5042 1.9945 4.5889 C.3 1 <0> -0.1291 18 H4 1.8823 2.7497 4.3817 H 1 <0> 0.0987 19 C14 1.7056 0.8153 5.1481 C.3 1 <0> -0.1059 20 C15 0.8809 1.2818 6.3494 C.3 1 <0> -0.1291 21 C16 0.0824 0.1026 6.9086 C.3 1 <0> -0.1160 22 C17 -0.7424 0.5690 8.1099 C.3 1 <0> -0.1198 23 C18 -1.5409 -0.6102 8.6691 C.3 1 <0> -0.0979 24 C19 -2.3657 -0.1437 9.8704 C.3 1 <0> -0.1584 25 C20 -3.1522 -1.3051 10.4212 C.2 1 <0> 0.4573 26 O2 -3.0623 -2.3943 9.9058 O.co2 1 <0> -0.6431 27 O3 4.4645 3.6688 2.9625 O.3 1 <0> -0.5536 28 O4 -0.0110 0.9628 0.0073 O.3 1 <0> -0.5557 29 H5 3.1449 1.7516 -6.2151 H 1 <0> 0.0525 30 H6 2.1488 0.2791 -6.3031 H 1 <0> 0.0530 31 H7 1.6192 1.7626 -7.1319 H 1 <0> 0.0528 32 H8 0.3526 1.4179 -5.0283 H 1 <0> 0.0614 33 H9 1.3486 2.8904 -4.9403 H 1 <0> 0.0604 34 H10 3.1020 1.6315 -3.7199 H 1 <0> 0.0592 35 H11 2.1060 0.1590 -3.8079 H 1 <0> 0.0599 36 H12 0.3097 1.2978 -2.5330 H 1 <0> 0.0689 37 H13 1.3058 2.7704 -2.4451 H 1 <0> 0.0606 38 H14 3.0592 1.5115 -1.2247 H 1 <0> 0.0709 39 H15 2.0631 0.0389 -1.3127 H 1 <0> 0.0653 40 H16 2.2499 0.0717 1.3824 H 1 <0> 0.1113 41 H17 2.2790 3.0588 1.9187 H 1 <0> 0.1187 42 H18 5.5577 2.9713 5.1482 H 1 <0> 0.0873 43 H19 5.3439 1.2773 5.1652 H 1 <0> 0.1130 44 H20 1.0386 0.4299 4.3770 H 1 <0> 0.0758 45 H21 2.3914 0.0282 5.4618 H 1 <0> 0.0645 46 H22 1.5480 1.6671 7.1205 H 1 <0> 0.0738 47 H23 0.1952 2.0688 6.0357 H 1 <0> 0.0611 48 H24 -0.5847 -0.2828 6.1375 H 1 <0> 0.0599 49 H25 0.7681 -0.6845 7.2223 H 1 <0> 0.0587 50 H26 -0.0753 0.9544 8.8810 H 1 <0> 0.0562 51 H27 -1.4281 1.3561 7.7962 H 1 <0> 0.0560 52 H28 -2.2080 -0.9955 7.8980 H 1 <0> 0.0583 53 H29 -0.8552 -1.3972 8.9828 H 1 <0> 0.0579 54 H30 -1.6986 0.2417 10.6415 H 1 <0> 0.0613 55 H31 -3.0514 0.6434 9.5567 H 1 <0> 0.0614 56 H32 5.2864 4.1769 3.0004 H 1 <0> 0.3807 57 H33 0.0021 -0.0041 0.0020 H 1 <0> 0.3745 58 O5 -3.9526 -1.1297 11.4844 O.co2 1 <0> -0.7801 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 1 18 6 8 1 19 6 28 1 20 8 9 2 21 8 40 1 22 9 10 1 23 9 41 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 27 1 30 14 15 1 31 14 42 1 32 14 43 1 33 15 16 2 34 15 17 1 35 17 18 1 36 17 19 1 37 19 20 1 38 19 44 1 39 19 45 1 40 20 21 1 41 20 46 1 42 20 47 1 43 21 22 1 44 21 48 1 45 21 49 1 46 22 23 1 47 22 50 1 48 22 51 1 49 23 24 1 50 23 52 1 51 23 53 1 52 24 25 1 53 24 54 1 54 24 55 1 55 25 26 2 56 25 58 1 57 27 56 1 58 28 57 1 @MOLECULE ZINC00608288 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.2475 1.4948 -1.0781 C.3 1 <0> -0.1442 2 C2 1.2043 -0.0100 -1.0084 C.2 1 <0> 0.4566 3 O1 2.1901 -0.6282 -0.6829 O.2 1 <0> -0.4941 4 O2 0.0704 -0.6636 -1.3081 O.3 1 <0> -0.2991 5 C3 0.1042 -2.0220 -1.3313 C.ar 1 <0> 0.0822 6 C4 0.0944 -2.7357 -0.1404 C.ar 1 <0> -0.1160 7 C5 0.1281 -4.1140 -0.1606 C.ar 1 <0> -0.0895 8 C6 0.1721 -4.7910 -1.3788 C.ar 1 <0> -0.0277 9 C7 0.1818 -4.0713 -2.5730 C.ar 1 <0> -0.0937 10 C8 0.1426 -2.6932 -2.5461 C.ar 1 <0> -0.1170 11 C9 0.2089 -6.2729 -1.4042 C.2 1 <0> -0.0790 12 C10 -0.8138 -6.9590 -1.9291 C.2 1 <0> -0.0668 13 C11 -2.0136 -6.2418 -2.5071 C.3 1 <0> -0.0943 14 C12 -2.2728 -6.7839 -3.9167 C.3 1 <0> -0.1150 15 C13 -2.4163 -8.3056 -3.8574 C.3 1 <0> -0.1222 16 C14 -1.1021 -8.9326 -3.3891 C.3 1 <0> -0.1154 17 C15 -0.7964 -8.4712 -1.9649 C.3 1 <0> -0.0921 18 C16 1.3784 -6.9950 -0.8483 C.ar 1 <0> -0.0283 19 C17 1.2270 -7.8138 0.2701 C.ar 1 <0> -0.0929 20 C18 2.3167 -8.4840 0.7847 C.ar 1 <0> -0.1178 21 C19 3.5637 -8.3438 0.1907 C.ar 1 <0> 0.0827 22 C20 3.7179 -7.5293 -0.9231 C.ar 1 <0> -0.1153 23 C21 2.6309 -6.8613 -1.4463 C.ar 1 <0> -0.0896 24 O3 4.6359 -9.0050 0.7007 O.3 1 <0> -0.2989 25 C22 4.7506 -10.3168 0.4386 C.2 1 <0> 0.4572 26 O4 3.8712 -10.8931 -0.1567 O.2 1 <0> -0.4950 27 C23 5.9763 -11.0703 0.8868 C.3 1 <0> -0.1445 28 H1 1.5490 1.8037 -2.0790 H 1 <0> 0.1087 29 H2 0.2592 1.8973 -0.8560 H 1 <0> 0.0972 30 H3 1.9655 1.8718 -0.3498 H 1 <0> 0.1066 31 H4 0.0607 -2.2107 0.8028 H 1 <0> 0.1286 32 H5 0.1209 -4.6686 0.7661 H 1 <0> 0.1305 33 H6 0.2162 -4.5928 -3.5182 H 1 <0> 0.1328 34 H7 0.1456 -2.1353 -3.4708 H 1 <0> 0.1329 35 H8 -2.8860 -6.4228 -1.8792 H 1 <0> 0.0772 36 H9 -1.8112 -5.1719 -2.5579 H 1 <0> 0.0789 37 H10 -3.1903 -6.3473 -4.3112 H 1 <0> 0.0664 38 H11 -1.4372 -6.5226 -4.5660 H 1 <0> 0.0629 39 H12 -3.2117 -8.5676 -3.1597 H 1 <0> 0.0632 40 H13 -2.6658 -8.6849 -4.8484 H 1 <0> 0.0634 41 H14 -1.1900 -10.0189 -3.4096 H 1 <0> 0.0663 42 H15 -0.2942 -8.6205 -4.0509 H 1 <0> 0.0629 43 H16 0.1878 -8.8331 -1.6674 H 1 <0> 0.0773 44 H17 -1.5540 -8.8623 -1.2858 H 1 <0> 0.0769 45 H18 0.2573 -7.9227 0.7330 H 1 <0> 0.1314 46 H19 2.2000 -9.1183 1.6510 H 1 <0> 0.1288 47 H20 4.6893 -7.4221 -1.3827 H 1 <0> 0.1326 48 H21 2.7505 -6.2316 -2.3155 H 1 <0> 0.1314 49 H22 5.8112 -11.4706 1.8871 H 1 <0> 0.1083 50 H23 6.1721 -11.8898 0.1953 H 1 <0> 0.1070 51 H24 6.8322 -10.3956 0.9022 H 1 <0> 0.0972 @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 5 10 ar 9 5 6 ar 10 6 7 ar 11 6 31 1 12 7 8 ar 13 7 32 1 14 8 9 ar 15 8 11 1 16 9 10 ar 17 9 33 1 18 10 34 1 19 11 12 2 20 11 18 1 21 12 17 1 22 12 13 1 23 13 14 1 24 13 35 1 25 13 36 1 26 14 15 1 27 14 37 1 28 14 38 1 29 15 16 1 30 15 39 1 31 15 40 1 32 16 17 1 33 16 41 1 34 16 42 1 35 17 43 1 36 17 44 1 37 18 23 ar 38 18 19 ar 39 19 20 ar 40 19 45 1 41 20 21 ar 42 20 46 1 43 21 22 ar 44 21 24 1 45 22 23 ar 46 22 47 1 47 23 48 1 48 24 25 1 49 25 26 2 50 25 27 1 51 27 49 1 52 27 50 1 53 27 51 1 @MOLECULE ZINC00608261 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0173 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2771 3 C2 0.6048 -0.6061 -1.0540 C.ar 1 <0> 0.2478 4 C3 1.1714 0.1577 -2.0595 C.ar 1 <0> -0.2977 5 C4 1.7875 -0.4643 -3.1379 C.ar 1 <0> 0.3044 6 C5 1.8368 -1.8562 -3.2112 C.ar 1 <0> -0.1595 7 C6 1.2804 -2.6188 -2.2247 C.ar 1 <0> 0.0118 8 C7 0.6619 -2.0064 -1.1291 C.ar 1 <0> -0.2392 9 C8 0.0677 -2.8282 -0.0619 C.2 1 <0> 0.5777 10 O2 -0.4739 -2.2937 0.8871 O.2 1 <0> -0.5150 11 N1 0.1238 -4.1727 -0.1363 N.am 1 <0> -0.7348 12 C9 -0.4675 -4.9905 0.9257 C.3 1 <0> 0.1399 13 C10 -1.9593 -5.1933 0.6453 C.3 1 <0> -0.1609 14 C11 -2.5532 -6.1131 1.7143 C.3 1 <0> -0.0026 15 N2 -1.8673 -7.4105 1.6845 N.4 1 <0> -0.3829 16 C12 -0.4502 -7.2327 2.0231 C.3 1 <0> -0.0069 17 C13 0.2246 -6.3560 0.9660 C.3 1 <0> -0.1547 18 C14 -2.4921 -8.3155 2.6585 C.3 1 <0> 0.0441 19 C15 -1.8711 -9.6837 2.5432 C.ar 1 <0> -0.1614 20 C16 -2.4070 -10.6150 1.6735 C.ar 1 <0> -0.0939 21 C17 -1.8373 -11.8701 1.5678 C.ar 1 <0> -0.1130 22 C18 -0.7314 -12.1937 2.3315 C.ar 1 <0> -0.0844 23 C19 -0.1950 -11.2621 3.2005 C.ar 1 <0> -0.1134 24 C20 -0.7621 -10.0056 3.3031 C.ar 1 <0> -0.0981 25 Cl1 2.6089 -2.6229 -4.5639 Cl 1 <0> -0.0606 26 N3 2.3569 0.3038 -4.1485 N.pl3 1 <0> -0.8497 27 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0610 28 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.0608 29 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.1075 30 H4 1.1342 1.2357 -2.0059 H 1 <0> 0.1459 31 H5 1.3215 -3.6961 -2.2880 H 1 <0> 0.1380 32 H6 0.5557 -4.5989 -0.8931 H 1 <0> 0.4022 33 H7 -0.3406 -4.4891 1.8852 H 1 <0> 0.1061 34 H8 -2.4686 -4.2300 0.6703 H 1 <0> 0.1189 35 H9 -2.0865 -5.6477 -0.3373 H 1 <0> 0.0900 36 H10 -2.4257 -5.6578 2.6964 H 1 <0> 0.1327 37 H11 -3.6153 -6.2595 1.5178 H 1 <0> 0.1342 38 H12 -0.3676 -6.7535 2.9986 H 1 <0> 0.1323 39 H13 0.0402 -8.2056 2.0545 H 1 <0> 0.1361 40 H14 0.1427 -6.8345 -0.0100 H 1 <0> 0.0932 41 H15 1.2762 -6.2237 1.2201 H 1 <0> 0.1193 42 H16 -2.3359 -7.9292 3.6657 H 1 <0> 0.1362 43 H17 -3.5613 -8.3837 2.4573 H 1 <0> 0.1377 44 H18 -3.2710 -10.3622 1.0769 H 1 <0> 0.1311 45 H19 -2.2565 -12.5979 0.8888 H 1 <0> 0.1360 46 H20 -0.2868 -13.1745 2.2494 H 1 <0> 0.1357 47 H21 0.6688 -11.5151 3.7974 H 1 <0> 0.1361 48 H22 -0.3407 -9.2765 3.9793 H 1 <0> 0.1314 49 H23 2.3233 1.2719 -4.0992 H 1 <0> 0.4092 50 H24 2.7876 -0.1289 -4.9023 H 1 <0> 0.4090 51 H25 -1.9439 -7.8092 0.7608 H 1 <0> 0.4219 @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 6 ar 11 5 26 1 12 6 7 ar 13 6 25 1 14 7 8 ar 15 7 31 1 16 8 9 1 17 9 10 2 18 9 11 am 19 11 12 1 20 11 32 1 21 12 17 1 22 12 13 1 23 12 33 1 24 13 14 1 25 13 34 1 26 13 35 1 27 14 15 1 28 14 36 1 29 14 37 1 30 15 16 1 31 15 18 1 32 15 51 1 33 16 17 1 34 16 38 1 35 16 39 1 36 17 40 1 37 17 41 1 38 18 19 1 39 18 42 1 40 18 43 1 41 19 24 ar 42 19 20 ar 43 20 21 ar 44 20 44 1 45 21 22 ar 46 21 45 1 47 22 23 ar 48 22 46 1 49 23 24 ar 50 23 47 1 51 24 48 1 52 26 49 1 53 26 50 1 @MOLECULE ZINC20444132 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0190 1.5030 0.0179 C.3 1 <0> -0.1135 2 C2 0.0016 -0.0039 0.0110 C.2 1 <0> -0.2030 3 C3 -1.1455 -0.6873 0.0065 C.2 1 <0> -0.0695 4 C4 -1.1255 -2.1485 -0.0001 C.2 1 <0> -0.1896 5 C5 -2.3214 -2.7597 0.1095 C.2 1 <0> 0.1454 6 N1 -2.4150 -4.1583 0.0364 N.am 1 <0> -0.5533 7 C6 -1.3119 -5.1397 0.1995 C.3 1 <0> 0.1154 8 H1 -1.0782 -5.4142 1.2281 H 1 <0> 0.1424 9 C7 -2.2031 -6.1167 -0.5372 C.3 1 <0> 0.1289 10 H2 -2.3340 -7.0708 -0.0265 H 1 <0> 0.1507 11 C8 -3.2871 -5.1141 -0.2503 C.2 1 <0> 0.5259 12 O1 -4.4989 -5.1622 -0.2725 O.2 1 <0> -0.4569 13 N2 -1.8815 -6.2633 -1.9589 N.am 1 <0> -0.6884 14 C9 -2.2072 -7.3975 -2.6100 C.2 1 <0> 0.4929 15 O2 -2.7665 -8.2968 -2.0190 O.2 1 <0> -0.5324 16 C10 -1.8763 -7.5483 -4.0725 C.3 1 <0> 0.1205 17 H3 -2.0632 -6.6054 -4.5864 H 1 <0> 0.1167 18 C11 -0.4245 -7.9233 -4.2230 C.ar 1 <0> -0.0840 19 C12 -0.0278 -9.2349 -4.0385 C.ar 1 <0> -0.0791 20 C13 1.3025 -9.5811 -4.1754 C.ar 1 <0> -0.1446 21 C14 2.2407 -8.6116 -4.4989 C.ar 1 <0> 0.1076 22 C15 1.8400 -7.2964 -4.6840 C.ar 1 <0> -0.1397 23 C16 0.5077 -6.9562 -4.5510 C.ar 1 <0> -0.0855 24 O3 3.5500 -8.9496 -4.6338 O.3 1 <0> -0.4998 25 N3 -2.7172 -8.6005 -4.6588 N.3 1 <0> -0.8127 26 S1 0.1085 -4.4768 -0.7352 S.3 1 <0> -0.2168 27 C17 0.2185 -2.7887 -0.1335 C.3 1 <0> -0.0273 28 C18 -3.5313 -1.9595 0.3065 C.2 1 <0> 0.5334 29 O4 -4.2160 -1.6373 -0.6566 O.co2 1 <0> -0.6618 30 O5 -3.8589 -1.6122 1.4344 O.co2 1 <0> -0.6631 31 H4 1.0035 1.8804 0.0208 H 1 <0> 0.0540 32 H5 -0.5367 1.8633 -0.8711 H 1 <0> 0.0601 33 H6 -0.5389 1.8552 0.9088 H 1 <0> 0.0607 34 H7 0.9443 -0.5310 0.0098 H 1 <0> 0.1047 35 H8 -2.0882 -0.1602 0.0078 H 1 <0> 0.1209 36 H9 -1.4342 -5.5441 -2.4316 H 1 <0> 0.4164 37 H10 -0.7585 -9.9892 -3.7867 H 1 <0> 0.1270 38 H11 1.6121 -10.6056 -4.0305 H 1 <0> 0.1290 39 H12 2.5684 -6.5398 -4.9359 H 1 <0> 0.1314 40 H13 0.1946 -5.9333 -4.6994 H 1 <0> 0.1317 41 H14 3.7990 -9.2083 -5.5317 H 1 <0> 0.3897 42 H15 -2.5622 -9.4853 -4.1992 H 1 <0> 0.3505 43 H16 -3.6923 -8.3430 -4.6283 H 1 <0> 0.3524 44 H17 0.8263 -2.1988 -0.8197 H 1 <0> 0.1215 45 H18 0.7026 -2.8052 0.8430 H 1 <0> 0.0914 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 2 6 2 34 1 7 3 4 1 8 3 35 1 9 4 27 1 10 4 5 2 11 5 6 1 12 5 28 1 13 6 11 am 14 6 7 1 15 7 8 1 16 7 9 1 17 7 26 1 18 9 10 1 19 9 11 1 20 9 13 1 21 11 12 2 22 13 14 am 23 13 36 1 24 14 15 2 25 14 16 1 26 16 17 1 27 16 18 1 28 16 25 1 29 18 23 ar 30 18 19 ar 31 19 20 ar 32 19 37 1 33 20 21 ar 34 20 38 1 35 21 22 ar 36 21 24 1 37 22 23 ar 38 22 39 1 39 23 40 1 40 24 41 1 41 25 42 1 42 25 43 1 43 26 27 1 44 27 44 1 45 27 45 1 46 28 29 2 47 28 30 1 @MOLECULE ZINC03830882 96 96 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.0524 -1.5219 -1.0085 C.3 1 <0> -0.1902 2 C2 -3.7225 -1.1930 0.3271 C.3 1 <0> -0.0263 3 N1 -3.4874 0.2187 0.6583 N.4 1 <0> -0.2613 4 C3 -4.1044 1.0714 -0.3664 C.3 1 <0> -0.0163 5 C4 -5.6098 0.8027 -0.4146 C.3 1 <0> -0.1917 6 C5 -4.0807 0.5197 1.9680 C.3 1 <0> -0.0250 7 C6 -3.8359 1.9900 2.3130 C.3 1 <0> -0.1884 8 C7 -2.0419 0.4766 0.7046 C.3 1 <0> -0.0169 9 C8 -1.3903 -0.4545 1.7289 C.3 1 <0> 0.0300 10 O1 0.0253 -0.2592 1.7174 O.3 1 <0> -0.3041 11 C9 0.7674 -1.0732 2.5150 C.ar 1 <0> 0.1493 12 C10 0.1581 -2.1056 3.2120 C.ar 1 <0> -0.2175 13 C11 0.9115 -2.9335 4.0230 C.ar 1 <0> -0.0205 14 C12 2.2744 -2.7361 4.1428 C.ar 1 <0> -0.2147 15 C13 2.8913 -1.7060 3.4492 C.ar 1 <0> 0.1504 16 C14 2.1383 -0.8749 2.6283 C.ar 1 <0> 0.0269 17 O2 2.7409 0.1338 1.9415 O.3 1 <0> -0.3031 18 C15 2.8548 1.3936 2.6063 C.3 1 <0> 0.0265 19 C16 3.5296 2.4025 1.6748 C.3 1 <0> -0.0165 20 N2 2.6229 2.7274 0.5656 N.4 1 <0> -0.2613 21 C17 3.2067 3.8048 -0.2446 C.3 1 <0> -0.0209 22 C18 2.2623 4.1431 -1.3998 C.3 1 <0> -0.1876 23 C19 2.4270 1.5363 -0.2716 C.3 1 <0> -0.0217 24 C20 3.7872 1.0022 -0.7249 C.3 1 <0> -0.1803 25 C21 1.3283 3.1659 1.1038 C.3 1 <0> -0.0226 26 C22 1.5425 4.3553 2.0421 C.3 1 <0> -0.1918 27 O3 4.2322 -1.5123 3.5681 O.3 1 <0> -0.3067 28 C23 4.9435 -2.4078 4.4249 C.3 1 <0> 0.0237 29 C24 6.4277 -2.0362 4.4315 C.3 1 <0> -0.0130 30 N3 6.6040 -0.7357 5.0915 N.4 1 <0> -0.2645 31 C25 8.0376 -0.4405 5.2168 C.3 1 <0> -0.0209 32 C26 8.2212 0.9140 5.9042 C.3 1 <0> -0.1877 33 C27 5.9565 0.3117 4.2905 C.3 1 <0> -0.0246 34 C28 6.5064 0.2753 2.8632 C.3 1 <0> -0.1822 35 C29 5.9942 -0.7779 6.4273 C.3 1 <0> -0.0220 36 C30 6.6685 -1.8688 7.2616 C.3 1 <0> -0.1928 37 H1 -3.1749 -2.5832 -1.2249 H 1 <0> 0.1113 38 H2 -3.5146 -0.9338 -1.8014 H 1 <0> 0.0871 39 H3 -1.9905 -1.2830 -0.9508 H 1 <0> 0.0759 40 H4 -4.7945 -1.3746 0.2502 H 1 <0> 0.1421 41 H5 -3.3022 -1.8247 1.1096 H 1 <0> 0.1260 42 H6 -3.9299 2.1189 -0.1206 H 1 <0> 0.1316 43 H7 -3.6641 0.8481 -1.3382 H 1 <0> 0.1322 44 H8 -6.0677 1.4355 -1.1750 H 1 <0> 0.1120 45 H9 -5.7843 -0.2448 -0.6604 H 1 <0> 0.0847 46 H10 -6.0501 1.0261 0.5572 H 1 <0> 0.0841 47 H11 -5.1532 0.3283 1.9337 H 1 <0> 0.1414 48 H12 -3.6229 -0.1131 2.7284 H 1 <0> 0.1258 49 H13 -4.2761 2.2134 3.2848 H 1 <0> 0.1110 50 H14 -2.7633 2.1814 2.3474 H 1 <0> 0.0731 51 H15 -4.2937 2.6228 1.5527 H 1 <0> 0.0872 52 H16 -1.6087 0.2949 -0.2789 H 1 <0> 0.1422 53 H17 -1.8669 1.5132 0.9928 H 1 <0> 0.1375 54 H18 -1.7797 -0.2313 2.7223 H 1 <0> 0.0925 55 H19 -1.6163 -1.4899 1.4742 H 1 <0> 0.0943 56 H20 -0.9065 -2.2629 3.1213 H 1 <0> 0.1400 57 H21 0.4340 -3.7365 4.5647 H 1 <0> 0.1489 58 H22 2.8595 -3.3849 4.7777 H 1 <0> 0.1456 59 H23 1.8617 1.7542 2.8743 H 1 <0> 0.0824 60 H24 3.4542 1.2752 3.5090 H 1 <0> 0.0905 61 H25 3.7634 3.3104 2.2308 H 1 <0> 0.1463 62 H26 4.4492 1.9724 1.2783 H 1 <0> 0.1423 63 H27 3.3520 4.6886 0.3767 H 1 <0> 0.1310 64 H28 4.1673 3.4794 -0.6439 H 1 <0> 0.1320 65 H29 2.6955 4.9426 -2.0010 H 1 <0> 0.1103 66 H30 2.1170 3.2594 -2.0210 H 1 <0> 0.0814 67 H31 1.3017 4.4685 -1.0005 H 1 <0> 0.0790 68 H32 1.9088 0.7691 0.3036 H 1 <0> 0.1469 69 H33 1.8309 1.8003 -1.1452 H 1 <0> 0.1229 70 H34 3.6419 0.1184 -1.3461 H 1 <0> 0.1026 71 H35 4.3055 1.7694 -1.3001 H 1 <0> 0.0763 72 H36 4.3834 0.7383 0.1487 H 1 <0> 0.0809 73 H37 0.6756 3.4636 0.2831 H 1 <0> 0.1309 74 H38 0.8677 2.3463 1.6554 H 1 <0> 0.1246 75 H39 2.0031 5.1749 1.4905 H 1 <0> 0.0875 76 H40 0.5819 4.6807 2.4414 H 1 <0> 0.1057 77 H41 2.1951 4.0576 2.8628 H 1 <0> 0.0777 78 H42 4.5461 -2.3346 5.4372 H 1 <0> 0.0955 79 H43 4.8262 -3.4287 4.0614 H 1 <0> 0.1173 80 H44 6.9904 -2.7973 4.9722 H 1 <0> 0.1557 81 H45 6.7916 -1.9755 3.4059 H 1 <0> 0.1468 82 H46 8.5180 -1.2177 5.8112 H 1 <0> 0.1353 83 H47 8.4900 -0.4093 4.2256 H 1 <0> 0.1317 84 H48 9.2849 1.1330 5.9971 H 1 <0> 0.1105 85 H49 7.7407 1.6912 5.3098 H 1 <0> 0.0778 86 H50 7.7687 0.8827 6.8953 H 1 <0> 0.0825 87 H51 4.8803 0.1401 4.2697 H 1 <0> 0.1336 88 H52 6.1605 1.2863 4.7337 H 1 <0> 0.1263 89 H53 6.3024 -0.6994 2.4199 H 1 <0> 0.0880 90 H54 6.0260 1.0524 2.2688 H 1 <0> 0.0894 91 H55 7.5826 0.4468 2.8839 H 1 <0> 0.0829 92 H56 6.1250 0.1871 6.9170 H 1 <0> 0.1346 93 H57 4.9305 -0.9969 6.3344 H 1 <0> 0.1227 94 H58 6.5377 -2.8337 6.7719 H 1 <0> 0.0801 95 H59 7.7323 -1.6497 7.3546 H 1 <0> 0.0879 96 H60 6.2161 -1.9000 8.2528 H 1 <0> 0.1100 @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 6 1 10 3 8 1 11 4 5 1 12 4 42 1 13 4 43 1 14 5 44 1 15 5 45 1 16 5 46 1 17 6 7 1 18 6 47 1 19 6 48 1 20 7 49 1 21 7 50 1 22 7 51 1 23 8 9 1 24 8 52 1 25 8 53 1 26 9 10 1 27 9 54 1 28 9 55 1 29 10 11 1 30 11 16 ar 31 11 12 ar 32 12 13 ar 33 12 56 1 34 13 14 ar 35 13 57 1 36 14 15 ar 37 14 58 1 38 15 16 ar 39 15 27 1 40 16 17 1 41 17 18 1 42 18 19 1 43 18 59 1 44 18 60 1 45 19 20 1 46 19 61 1 47 19 62 1 48 20 21 1 49 20 23 1 50 20 25 1 51 21 22 1 52 21 63 1 53 21 64 1 54 22 65 1 55 22 66 1 56 22 67 1 57 23 24 1 58 23 68 1 59 23 69 1 60 24 70 1 61 24 71 1 62 24 72 1 63 25 26 1 64 25 73 1 65 25 74 1 66 26 75 1 67 26 76 1 68 26 77 1 69 27 28 1 70 28 29 1 71 28 78 1 72 28 79 1 73 29 30 1 74 29 80 1 75 29 81 1 76 30 31 1 77 30 33 1 78 30 35 1 79 31 32 1 80 31 82 1 81 31 83 1 82 32 84 1 83 32 85 1 84 32 86 1 85 33 34 1 86 33 87 1 87 33 88 1 88 34 89 1 89 34 90 1 90 34 91 1 91 35 36 1 92 35 92 1 93 35 93 1 94 36 94 1 95 36 95 1 96 36 96 1 @MOLECULE ZINC00608220 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0553 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.3873 3 C2 0.6897 -0.4778 -1.2066 C.3 1 <0> 0.0456 4 C3 2.1367 -0.0597 -1.1578 C.ar 1 <0> -0.2280 5 C4 2.5599 1.0499 -1.8637 C.ar 1 <0> -0.0007 6 C5 3.8880 1.4343 -1.8200 C.ar 1 <0> -0.1435 7 C6 4.7969 0.7092 -1.0696 C.ar 1 <0> 0.0177 8 C7 4.3798 -0.4014 -0.3616 C.ar 1 <0> -0.1657 9 C8 3.0446 -0.7861 -0.3989 C.ar 1 <0> 0.2793 10 N2 2.6181 -1.9058 0.3208 N.pl3 1 <0> -0.8638 11 Br1 5.6223 -1.3926 0.6627 Br 1 <0> -0.0084 12 Br2 4.4628 2.9535 -2.7883 Br 1 <0> -0.0138 13 C9 -1.3761 -0.5125 0.0124 C.3 1 <0> 0.0227 14 C10 -2.0922 -0.0191 1.2712 C.3 1 <0> -0.1409 15 C11 -3.5276 -0.5487 1.2821 C.3 1 <0> -0.1174 16 C12 -3.5069 -2.0785 1.2737 C.3 1 <0> -0.1320 17 C13 -2.7907 -2.5720 0.0149 C.3 1 <0> -0.1164 18 C14 -1.3553 -2.0424 0.0040 C.3 1 <0> -0.1454 19 H1 1.0047 1.8421 0.0024 H 1 <0> 0.1240 20 H2 -0.5450 1.8259 -0.8730 H 1 <0> 0.1259 21 H3 -0.5280 1.8163 0.9069 H 1 <0> 0.1274 22 H4 0.6271 -1.5648 -1.2578 H 1 <0> 0.1353 23 H5 0.2159 -0.0447 -2.0875 H 1 <0> 0.1453 24 H6 1.8530 1.6177 -2.4505 H 1 <0> 0.1491 25 H7 5.8332 1.0115 -1.0377 H 1 <0> 0.1549 26 H8 1.6870 -2.1762 0.2904 H 1 <0> 0.3954 27 H9 3.2531 -2.4126 0.8507 H 1 <0> 0.4181 28 H10 -1.9033 -0.1515 -0.8706 H 1 <0> 0.1407 29 H11 -1.5650 -0.3802 2.1543 H 1 <0> 0.0855 30 H12 -2.1070 1.0708 1.2772 H 1 <0> 0.0897 31 H13 -4.0378 -0.1972 2.1789 H 1 <0> 0.0853 32 H14 -4.0548 -0.1876 0.3990 H 1 <0> 0.0752 33 H15 -2.9797 -2.4396 2.1567 H 1 <0> 0.0700 34 H16 -4.5294 -2.4558 1.2814 H 1 <0> 0.0803 35 H17 -2.7759 -3.6618 0.0089 H 1 <0> 0.0854 36 H18 -3.3179 -2.2109 -0.8682 H 1 <0> 0.0759 37 H19 -0.8451 -2.3939 -0.8928 H 1 <0> 0.0873 38 H20 -0.8281 -2.4035 0.8871 H 1 <0> 0.0851 39 H21 0.4901 -0.3383 0.8195 H 1 <0> 0.4171 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 13 1 7 2 39 1 8 3 4 1 9 3 22 1 10 3 23 1 11 4 9 ar 12 4 5 ar 13 5 6 ar 14 5 24 1 15 6 7 ar 16 6 12 1 17 7 8 ar 18 7 25 1 19 8 9 ar 20 8 11 1 21 9 10 1 22 10 26 1 23 10 27 1 24 13 18 1 25 13 14 1 26 13 28 1 27 14 15 1 28 14 29 1 29 14 30 1 30 15 16 1 31 15 31 1 32 15 32 1 33 16 17 1 34 16 33 1 35 16 34 1 36 17 18 1 37 17 35 1 38 17 36 1 39 18 37 1 40 18 38 1 @MOLECULE ZINC00587613 37 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3769 0.0096 C.ar 1 <0> 0.0029 2 C2 1.1712 2.0866 0.0021 C.ar 1 <0> -0.1442 3 C3 2.3810 1.4159 -0.0130 C.ar 1 <0> 0.0198 4 C4 2.4062 0.0342 -0.0206 C.ar 1 <0> -0.1675 5 C5 1.2148 -0.6809 -0.0131 C.ar 1 <0> 0.2806 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.2345 7 C7 -1.2922 -0.7759 0.0107 C.3 1 <0> 0.0494 8 N1 -1.5762 -1.2405 1.3750 N.4 1 <0> -0.5106 9 C8 -2.8378 -1.9929 1.3835 C.3 1 <0> 0.0203 10 C9 -3.9931 -1.0554 1.0266 C.3 1 <0> -0.1378 11 C10 -5.3072 -1.8390 1.0354 C.3 1 <0> -0.1139 12 C11 -5.5402 -2.4283 2.4279 C.3 1 <0> 0.0993 13 C12 -4.3850 -3.3658 2.7848 C.3 1 <0> -0.1523 14 C13 -3.0709 -2.5822 2.7760 C.3 1 <0> -0.1383 15 O1 -6.7676 -3.1602 2.4361 O.3 1 <0> -0.5604 16 N2 1.2367 -2.0784 -0.0212 N.pl3 1 <0> -0.8634 17 Br1 4.0602 -0.8823 -0.0419 Br 1 <0> -0.0081 18 Br2 1.1406 3.9774 0.0118 Br 1 <0> -0.0131 19 H1 -0.9595 1.9034 0.0259 H 1 <0> 0.1500 20 H2 3.3065 1.9725 -0.0192 H 1 <0> 0.1551 21 H3 -2.1023 -0.1307 -0.3293 H 1 <0> 0.1490 22 H4 -1.2077 -1.6346 -0.6554 H 1 <0> 0.1362 23 H5 -0.8263 -1.8378 1.6898 H 1 <0> 0.4230 24 H6 -2.7850 -2.7992 0.6519 H 1 <0> 0.1427 25 H7 -4.0460 -0.2491 1.7581 H 1 <0> 0.0923 26 H8 -3.8271 -0.6355 0.0345 H 1 <0> 0.0958 27 H9 -6.1302 -1.1711 0.7811 H 1 <0> 0.0942 28 H10 -5.2543 -2.6453 0.3038 H 1 <0> 0.0834 29 H11 -5.5931 -1.6220 3.1595 H 1 <0> 0.0621 30 H12 -4.5510 -3.7857 3.7769 H 1 <0> 0.0888 31 H13 -4.3321 -4.1721 2.0533 H 1 <0> 0.0843 32 H14 -2.2479 -3.2501 3.0303 H 1 <0> 0.0916 33 H15 -3.1238 -1.7759 3.5076 H 1 <0> 0.0907 34 H16 -6.9798 -3.5626 3.2894 H 1 <0> 0.3887 35 H17 2.0842 -2.5501 -0.0321 H 1 <0> 0.4185 36 H18 0.4044 -2.5766 -0.0160 H 1 <0> 0.3959 37 H19 -1.6544 -0.4457 1.9916 H 1 <0> 0.4295 @BOND 1 1 6 ar 2 1 2 ar 3 1 19 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 20 1 8 4 5 ar 9 4 17 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 1 14 7 21 1 15 7 22 1 16 8 9 1 17 8 23 1 18 8 37 1 19 9 14 1 20 9 10 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 15 1 30 12 29 1 31 13 14 1 32 13 30 1 33 13 31 1 34 14 32 1 35 14 33 1 36 15 34 1 37 16 35 1 38 16 36 1 @MOLECULE ZINC00587541 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0034 1.5030 0.0089 C.3 1 <0> -0.1304 2 C2 0.0168 -0.0039 0.0006 C.ar 1 <0> -0.0098 3 C3 -0.0920 -0.6994 -1.2063 C.ar 1 <0> -0.1686 4 C4 -0.0732 -2.1059 -1.2196 C.ar 1 <0> 0.2130 5 C5 0.0552 -2.7941 -0.0188 C.ar 1 <0> -0.1698 6 C6 0.1626 -2.0910 1.1701 C.ar 1 <0> 0.1707 7 C7 0.1472 -0.6935 1.1723 C.ar 1 <0> 0.0358 8 F1 0.2581 -0.0217 2.3392 F 1 <0> -0.1361 9 N1 0.2912 -2.7823 2.3722 N.pl3 1 <0> -0.6702 10 C8 -0.8946 -3.1811 3.1460 C.3 1 <0> 0.1165 11 C9 -0.7746 -4.6704 3.4858 C.3 1 <0> -0.0219 12 N2 0.5034 -4.9148 4.1662 N.4 1 <0> -0.5015 13 C10 1.6182 -4.6264 3.2551 C.3 1 <0> 0.0109 14 H1 1.5047 -5.2143 2.3443 H 1 <0> 0.1396 15 C11 1.6166 -3.1399 2.9011 C.3 1 <0> 0.1223 16 C12 2.9399 -4.9893 3.9351 C.3 1 <0> -0.1807 17 N3 -0.1815 -2.7926 -2.4110 N.pl3 1 <0> -0.4656 18 C13 -0.3075 -2.1780 -3.5931 C.2 1 <0> 0.1380 19 C14 -0.3380 -0.8012 -3.7066 C.2 1 <0> -0.2791 20 C15 -0.2286 0.0162 -2.4859 C.2 1 <0> 0.4110 21 O1 -0.2503 1.2339 -2.5331 O.2 1 <0> -0.4296 22 C16 -0.4764 -0.1644 -5.0202 C.2 1 <0> 0.5342 23 O2 -0.5661 -0.8535 -6.0280 O.co2 1 <0> -0.6975 24 O3 -0.5023 1.0562 -5.1090 O.co2 1 <0> -0.6579 25 C17 -0.1571 -4.2571 -2.3811 C.3 1 <0> 0.0426 26 C18 0.0507 -4.9874 -3.7093 C.3 1 <0> -0.1782 27 C19 -1.3242 -4.9966 -3.0383 C.3 1 <0> -0.1818 28 H2 0.9949 1.8810 -0.2117 H 1 <0> 0.0846 29 H3 -0.7026 1.8611 -0.7468 H 1 <0> 0.1088 30 H4 -0.3171 1.8568 0.9910 H 1 <0> 0.0647 31 H5 0.0709 -3.8740 -0.0126 H 1 <0> 0.1364 32 H6 -0.9447 -2.5985 4.0659 H 1 <0> 0.0813 33 H7 -1.7931 -3.0121 2.5526 H 1 <0> 0.1188 34 H8 -1.5962 -4.9613 4.1403 H 1 <0> 0.1402 35 H9 -0.8157 -5.2570 2.5680 H 1 <0> 0.1322 36 H10 0.5707 -4.3184 4.9773 H 1 <0> 0.4253 37 H11 2.3775 -2.9435 2.1458 H 1 <0> 0.1173 38 H12 1.8244 -2.5530 3.7958 H 1 <0> 0.0810 39 H13 2.9404 -6.0501 4.1854 H 1 <0> 0.0836 40 H14 3.7673 -4.7751 3.2587 H 1 <0> 0.1080 41 H15 3.0534 -4.4011 4.8457 H 1 <0> 0.0827 42 H16 -0.3877 -2.7777 -4.4877 H 1 <0> 0.1728 43 H17 0.2815 -4.7018 -1.4878 H 1 <0> 0.1362 44 H18 0.1693 -4.3783 -4.6055 H 1 <0> 0.1163 45 H19 0.6264 -5.9128 -3.6901 H 1 <0> 0.1120 46 H20 -1.6531 -5.9281 -2.5775 H 1 <0> 0.1072 47 H21 -2.1102 -4.3936 -3.4928 H 1 <0> 0.1078 48 H22 0.5492 -5.8800 4.4567 H 1 <0> 0.4269 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 7 ar 6 2 3 ar 7 3 20 1 8 3 4 ar 9 4 5 ar 10 4 17 1 11 5 6 ar 12 5 31 1 13 6 7 ar 14 6 9 1 15 7 8 1 16 9 15 1 17 9 10 1 18 10 11 1 19 10 32 1 20 10 33 1 21 11 12 1 22 11 34 1 23 11 35 1 24 12 13 1 25 12 36 1 26 12 48 1 27 13 14 1 28 13 15 1 29 13 16 1 30 15 37 1 31 15 38 1 32 16 39 1 33 16 40 1 34 16 41 1 35 17 18 1 36 17 25 1 37 18 19 2 38 18 42 1 39 19 20 1 40 19 22 1 41 20 21 2 42 22 23 2 43 22 24 1 44 25 27 1 45 25 26 1 46 25 43 1 47 26 27 1 48 26 44 1 49 26 45 1 50 27 46 1 51 27 47 1 @MOLECULE ZINC12503187 65 70 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -6.9035 -6.0233 3.0840 C.3 1 <0> -0.1135 2 C2 -5.7801 -5.1291 2.6262 C.cat 1 <0> 0.3225 3 N1 -5.8315 -4.2788 1.5718 N.pl3 1 <0> -0.4966 4 H1 -6.5881 -4.1327 0.9826 H 1 <0> 0.4634 5 C3 -4.6148 -3.6687 1.4993 C.2 1 <0> 0.1051 6 C4 -3.8571 -4.1587 2.5263 C.2 1 <0> 0.0471 7 N2 -4.5999 -5.0448 3.1865 N.pl3 1 <0> -0.4599 8 C5 -2.4483 -3.7090 2.8063 C.3 1 <0> -0.0731 9 C6 -1.5046 -4.2173 1.7108 C.3 1 <0> 0.1143 10 N3 -2.1306 -4.0498 0.3941 N.am 1 <0> -0.5805 11 C7 -2.8030 -2.8873 0.0241 C.ar 1 <0> 0.1738 12 C8 -4.0949 -2.6723 0.5441 C.ar 1 <0> -0.0775 13 C9 -4.8210 -1.5547 0.1608 C.ar 1 <0> -0.0745 14 C10 -4.2576 -0.6417 -0.7116 C.ar 1 <0> -0.1064 15 C11 -2.9774 -0.8385 -1.1990 C.ar 1 <0> -0.0672 16 C12 -2.2491 -1.9572 -0.8340 C.ar 1 <0> -0.0994 17 C13 -2.0513 -5.0612 -0.4931 C.2 1 <0> 0.5695 18 O1 -1.3899 -6.0479 -0.2328 O.2 1 <0> -0.5064 19 C14 -2.7672 -4.9714 -1.7803 C.ar 1 <0> -0.1607 20 C15 -2.1392 -5.3783 -2.9608 C.ar 1 <0> -0.0355 21 C16 -2.8099 -5.2936 -4.1599 C.ar 1 <0> -0.1235 22 C17 -4.1117 -4.8031 -4.1976 C.ar 1 <0> 0.1905 23 C18 -4.7397 -4.3968 -3.0241 C.ar 1 <0> -0.1561 24 C19 -4.0768 -4.4847 -1.8209 C.ar 1 <0> -0.0684 25 N4 -4.7877 -4.7183 -5.4131 N.am 1 <0> -0.6739 26 C20 -4.1057 -4.4625 -6.5471 C.2 1 <0> 0.5596 27 O2 -2.9169 -4.2123 -6.4982 O.2 1 <0> -0.4842 28 C21 -4.8019 -4.4859 -7.8482 C.ar 1 <0> -0.1359 29 C22 -5.9234 -5.2960 -8.0300 C.ar 1 <0> -0.0857 30 C23 -6.5701 -5.3140 -9.2480 C.ar 1 <0> -0.1231 31 C24 -6.1135 -4.5315 -10.2960 C.ar 1 <0> -0.0835 32 C25 -5.0054 -3.7244 -10.1347 C.ar 1 <0> -0.1118 33 C26 -4.3427 -3.6875 -8.9111 C.ar 1 <0> 0.0160 34 C27 -3.1570 -2.8171 -8.7314 C.ar 1 <0> -0.0483 35 C28 -3.1296 -1.8750 -7.7037 C.ar 1 <0> -0.0827 36 C29 -2.0225 -1.0676 -7.5410 C.ar 1 <0> -0.1175 37 C30 -0.9412 -1.1913 -8.3950 C.ar 1 <0> -0.1116 38 C31 -0.9626 -2.1241 -9.4164 C.ar 1 <0> -0.1178 39 C32 -2.0619 -2.9408 -9.5857 C.ar 1 <0> -0.0973 40 H2 -7.5195 -5.4908 3.8086 H 1 <0> 0.1252 41 H3 -7.5142 -6.3071 2.2269 H 1 <0> 0.1193 42 H4 -6.4894 -6.9187 3.5474 H 1 <0> 0.1203 43 H5 -2.4156 -2.6198 2.8346 H 1 <0> 0.1169 44 H6 -2.1281 -4.1032 3.7707 H 1 <0> 0.1148 45 H7 -0.5736 -3.6513 1.7437 H 1 <0> 0.0986 46 H8 -1.2909 -5.2730 1.8783 H 1 <0> 0.1099 47 H9 -5.8199 -1.3987 0.5407 H 1 <0> 0.1350 48 H10 -4.8197 0.2293 -1.0145 H 1 <0> 0.1427 49 H11 -2.5428 -0.1124 -1.8700 H 1 <0> 0.1431 50 H12 -1.2506 -2.1027 -1.2191 H 1 <0> 0.1421 51 H13 -1.1286 -5.7584 -2.9323 H 1 <0> 0.1375 52 H14 -2.3253 -5.6078 -5.0725 H 1 <0> 0.1475 53 H15 -5.7499 -4.0163 -3.0569 H 1 <0> 0.1313 54 H16 -4.5663 -4.1733 -0.9100 H 1 <0> 0.1192 55 H17 -5.7491 -4.8434 -5.4432 H 1 <0> 0.4139 56 H18 -6.2846 -5.9088 -7.2173 H 1 <0> 0.1283 57 H19 -7.4376 -5.9423 -9.3858 H 1 <0> 0.1337 58 H20 -6.6276 -4.5535 -11.2455 H 1 <0> 0.1348 59 H21 -4.6554 -3.1175 -10.9567 H 1 <0> 0.1359 60 H22 -3.9733 -1.7773 -7.0366 H 1 <0> 0.1086 61 H23 -2.0002 -0.3373 -6.7457 H 1 <0> 0.1193 62 H24 -0.0770 -0.5569 -8.2640 H 1 <0> 0.1221 63 H25 -0.1157 -2.2159 -10.0802 H 1 <0> 0.1249 64 H26 -2.0759 -3.6714 -10.3809 H 1 <0> 0.1223 65 H27 -4.3105 -5.5513 3.9616 H 1 <0> 0.4636 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 7 2 6 2 3 1 7 3 4 1 8 3 5 1 9 5 12 1 10 5 6 2 11 6 7 1 12 6 8 1 13 7 65 1 14 8 9 1 15 8 43 1 16 8 44 1 17 9 10 1 18 9 45 1 19 9 46 1 20 10 11 1 21 10 17 am 22 11 16 ar 23 11 12 ar 24 12 13 ar 25 13 14 ar 26 13 47 1 27 14 15 ar 28 14 48 1 29 15 16 ar 30 15 49 1 31 16 50 1 32 17 18 2 33 17 19 1 34 19 24 ar 35 19 20 ar 36 20 21 ar 37 20 51 1 38 21 22 ar 39 21 52 1 40 22 23 ar 41 22 25 1 42 23 24 ar 43 23 53 1 44 24 54 1 45 25 26 am 46 25 55 1 47 26 27 2 48 26 28 1 49 28 33 ar 50 28 29 ar 51 29 30 ar 52 29 56 1 53 30 31 ar 54 30 57 1 55 31 32 ar 56 31 58 1 57 32 33 ar 58 32 59 1 59 33 34 1 60 34 39 ar 61 34 35 ar 62 35 36 ar 63 35 60 1 64 36 37 ar 65 36 61 1 66 37 38 ar 67 37 62 1 68 38 39 ar 69 38 63 1 70 39 64 1 @MOLECULE ZINC12318391 54 57 0 0 0 SMALL USER_CHARGES (8R,9S,10S,13S,14S,17S)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-one @ATOM 1 C1 -2.1896 3.4288 1.4838 C.3 1 <0> -0.1510 2 C2 -1.4955 3.0946 0.1546 C.3 1 <0> -0.0035 3 C3 -0.1785 3.8276 0.2160 C.3 1 <0> -0.0573 4 C4 1.0380 2.9736 0.2514 C.2 1 <0> -0.2164 5 C5 1.0155 1.6495 0.2317 C.2 1 <0> 0.1231 6 C6 -0.2685 0.9363 0.1618 C.2 1 <0> -0.1638 7 C7 -1.4073 1.6042 0.1056 C.2 1 <0> -0.0724 8 C8 -2.7011 0.8182 -0.0371 C.3 1 <0> -0.0886 9 C9 -3.3899 1.3572 -1.3051 C.3 1 <0> -0.1278 10 C10 -3.6874 2.8370 -1.1109 C.3 1 <0> -0.0607 11 H1 -4.3211 2.8743 -0.2126 H 1 <0> 0.0831 12 C11 -2.3917 3.6427 -0.9371 C.3 1 <0> -0.1190 13 H2 -2.6334 4.6602 -0.5962 H 1 <0> 0.1018 14 C12 -1.6979 3.7577 -2.2700 C.2 1 <0> 0.3722 15 O1 -0.5848 3.3487 -2.4496 O.2 1 <0> -0.4267 16 C13 -2.4874 4.4196 -3.4014 C.3 1 <0> -0.1716 17 C14 -3.7451 3.5915 -3.5692 C.3 1 <0> -0.0124 18 C15 -4.4809 3.4640 -2.2241 C.3 1 <0> -0.0986 19 H3 -4.6620 4.4171 -1.7057 H 1 <0> 0.0895 20 C16 -5.7827 2.7662 -2.6434 C.3 1 <0> -0.1122 21 C17 -6.1466 3.5012 -3.9643 C.3 1 <0> -0.1384 22 C18 -4.8468 4.1858 -4.4623 C.3 1 <0> 0.1124 23 C19 -4.9486 5.6755 -4.3150 C.2 1 <0> 0.3361 24 O2 -4.5760 6.2085 -3.2974 O.2 1 <0> -0.4127 25 C20 -5.5157 6.5066 -5.4369 C.3 1 <0> 0.0293 26 O3 -5.5078 7.8849 -5.0597 O.3 1 <0> -0.5826 27 O4 -4.6004 3.8329 -5.8258 O.3 1 <0> -0.5622 28 C21 -3.3799 2.2372 -4.1882 C.3 1 <0> -0.1432 29 O5 2.1793 0.9502 0.2764 O.3 1 <0> -0.5148 30 H4 -2.2864 4.5201 1.5827 H 1 <0> 0.0623 31 H5 -1.5906 3.0367 2.3189 H 1 <0> 0.0611 32 H6 -3.1887 2.9690 1.5015 H 1 <0> 0.0595 33 H7 -0.0756 4.4714 -0.6700 H 1 <0> 0.0724 34 H8 -0.1453 4.4465 1.1248 H 1 <0> 0.0740 35 H9 1.9991 3.5067 0.2965 H 1 <0> 0.1105 36 H10 -0.2752 -0.1637 0.1566 H 1 <0> 0.1210 37 H11 -2.4705 -0.2528 -0.1356 H 1 <0> 0.0743 38 H12 -3.3273 0.9780 0.8530 H 1 <0> 0.0789 39 H13 -2.7239 1.2215 -2.1700 H 1 <0> 0.0775 40 H14 -4.3277 0.8078 -1.4747 H 1 <0> 0.0742 41 H15 -2.7273 5.4565 -3.1233 H 1 <0> 0.1107 42 H16 -1.8831 4.4170 -4.3205 H 1 <0> 0.0897 43 H17 -5.5925 1.6928 -2.7901 H 1 <0> 0.0807 44 H18 -6.5402 2.9002 -1.8572 H 1 <0> 0.0744 45 H19 -6.5127 2.7712 -4.7012 H 1 <0> 0.0909 46 H20 -6.9310 4.2462 -3.7653 H 1 <0> 0.0718 47 H21 -4.9030 6.3701 -6.3402 H 1 <0> 0.0829 48 H22 -6.5484 6.1887 -5.6429 H 1 <0> 0.0771 49 H23 -5.8869 8.6478 -5.7557 H 1 <0> 0.4181 50 H24 -5.2884 4.1715 -6.6145 H 1 <0> 0.4046 51 H25 -4.2907 1.6329 -4.3116 H 1 <0> 0.0647 52 H26 -2.6766 1.7096 -3.5271 H 1 <0> 0.0630 53 H27 -2.9103 2.3975 -5.1699 H 1 <0> 0.0713 54 H28 2.1611 -0.1495 0.2601 H 1 <0> 0.4226 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 7 1 6 2 12 1 7 2 3 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 2 12 4 35 1 13 5 6 1 14 5 29 1 15 6 7 2 16 6 36 1 17 7 8 1 18 8 9 1 19 8 37 1 20 8 38 1 21 9 10 1 22 9 39 1 23 9 40 1 24 10 11 1 25 10 18 1 26 10 12 1 27 12 13 1 28 12 14 1 29 14 15 2 30 14 16 1 31 16 17 1 32 16 41 1 33 16 42 1 34 17 22 1 35 17 18 1 36 17 28 1 37 18 19 1 38 18 20 1 39 20 21 1 40 20 43 1 41 20 44 1 42 21 22 1 43 21 45 1 44 21 46 1 45 22 23 1 46 22 27 1 47 23 24 2 48 23 25 1 49 25 26 1 50 25 47 1 51 25 48 1 52 26 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 28 53 1 57 29 54 1 @MOLECULE ZINC09302203 54 57 0 0 0 SMALL USER_CHARGES (8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-one @ATOM 1 C1 -0.7029 1.9731 1.3063 C.3 1 <0> -0.1560 2 C2 -0.0188 1.5338 0.0105 C.3 1 <0> -0.0162 3 C3 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0566 4 C4 0.8489 -0.4797 1.1571 C.2 1 <0> -0.2375 5 C5 1.9454 0.1964 1.5051 C.2 1 <0> 0.1305 6 C6 2.3266 1.3992 0.7390 C.2 1 <0> -0.1830 7 C7 1.4156 2.0081 -0.0007 C.2 1 <0> -0.0621 8 C8 1.7781 3.1232 -0.9467 C.3 1 <0> -0.0896 9 C9 1.4624 2.6542 -2.3652 C.3 1 <0> -0.1227 10 C10 0.1025 2.0016 -2.4819 C.3 1 <0> -0.0608 11 H1 0.3630 0.9528 -2.6875 H 1 <0> 0.0785 12 C11 -0.7391 2.0638 -1.2037 C.3 1 <0> -0.1182 13 H2 -1.5904 1.3707 -1.2732 H 1 <0> 0.0976 14 C12 -1.3546 3.4265 -1.0624 C.2 1 <0> 0.3822 15 O1 -1.1476 4.1944 -0.1687 O.2 1 <0> -0.4342 16 C13 -2.2877 3.8395 -2.2158 C.3 1 <0> -0.1757 17 C14 -1.3530 3.9027 -3.4114 C.3 1 <0> -0.0148 18 C15 -0.7210 2.5157 -3.6359 C.3 1 <0> -0.0952 19 H3 -1.4344 1.6790 -3.6684 H 1 <0> 0.0900 20 C16 0.0086 2.7231 -4.9725 C.3 1 <0> -0.1144 21 C17 -1.0306 3.5323 -5.7985 C.3 1 <0> -0.1387 22 C18 -1.9930 4.1894 -4.7746 C.3 1 <0> 0.1155 23 C19 -3.3648 3.5870 -4.8819 C.2 1 <0> 0.3355 24 O2 -3.6588 2.6307 -4.2057 O.2 1 <0> -0.4124 25 C20 -4.3741 4.1761 -5.8334 C.3 1 <0> 0.0296 26 O3 -5.5929 3.4344 -5.7541 O.3 1 <0> -0.5827 27 O4 -2.0501 5.6011 -4.9947 O.3 1 <0> -0.5623 28 C21 -0.3157 5.0018 -3.1581 C.3 1 <0> -0.1409 29 O5 2.7071 -0.2208 2.5485 O.3 1 <0> -0.5125 30 H4 -1.7461 1.6242 1.3067 H 1 <0> 0.0549 31 H5 -0.6833 3.0706 1.3774 H 1 <0> 0.0821 32 H6 -0.1712 1.5404 2.1665 H 1 <0> 0.0635 33 H7 -1.0243 -0.3853 0.1078 H 1 <0> 0.0781 34 H8 0.4293 -0.3598 -0.9472 H 1 <0> 0.0707 35 H9 0.5614 -1.3847 1.7123 H 1 <0> 0.1190 36 H10 3.3541 1.7899 0.7782 H 1 <0> 0.1251 37 H11 1.1884 4.0187 -0.7010 H 1 <0> 0.0832 38 H12 2.8497 3.3520 -0.8503 H 1 <0> 0.0745 39 H13 1.4797 3.5159 -3.0486 H 1 <0> 0.0797 40 H14 2.2151 1.9182 -2.6841 H 1 <0> 0.0679 41 H15 -3.0771 3.0831 -2.3376 H 1 <0> 0.1113 42 H16 -2.7452 4.8133 -1.9866 H 1 <0> 0.0897 43 H17 0.9421 3.2782 -4.7983 H 1 <0> 0.0817 44 H18 0.2414 1.7450 -5.4188 H 1 <0> 0.0754 45 H19 -0.5103 4.2963 -6.3948 H 1 <0> 0.0908 46 H20 -1.5757 2.8520 -6.4694 H 1 <0> 0.0727 47 H21 -4.5648 5.2250 -5.5624 H 1 <0> 0.0828 48 H22 -3.9818 4.1282 -6.8600 H 1 <0> 0.0770 49 H23 -6.4515 3.7187 -6.3802 H 1 <0> 0.4180 50 H24 -2.4810 5.9954 -5.9268 H 1 <0> 0.4053 51 H25 0.3712 5.0623 -4.0152 H 1 <0> 0.0647 52 H26 0.2542 4.7653 -2.2474 H 1 <0> 0.0607 53 H27 -0.8279 5.9668 -3.0299 H 1 <0> 0.0719 54 H28 3.6097 0.3414 2.8299 H 1 <0> 0.4267 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 7 1 6 2 12 1 7 2 3 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 2 12 4 35 1 13 5 6 1 14 5 29 1 15 6 7 2 16 6 36 1 17 7 8 1 18 8 9 1 19 8 37 1 20 8 38 1 21 9 10 1 22 9 39 1 23 9 40 1 24 10 11 1 25 10 18 1 26 10 12 1 27 12 13 1 28 12 14 1 29 14 15 2 30 14 16 1 31 16 17 1 32 16 41 1 33 16 42 1 34 17 22 1 35 17 18 1 36 17 28 1 37 18 19 1 38 18 20 1 39 20 21 1 40 20 43 1 41 20 44 1 42 21 22 1 43 21 45 1 44 21 46 1 45 22 23 1 46 22 27 1 47 23 24 2 48 23 25 1 49 25 26 1 50 25 47 1 51 25 48 1 52 26 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 28 53 1 57 29 54 1 @MOLECULE ZINC02037707 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1474 1.8048 -0.5911 C.3 1 <0> -0.1870 2 C2 0.0661 0.3280 -0.2526 C.3 1 <0> -0.0149 3 N1 -1.2246 -0.2897 0.0798 N.4 1 <0> -0.2710 4 C3 -1.7634 0.2892 1.3382 C.3 1 <0> -0.0050 5 C4 -0.9847 -0.4828 2.4326 C.3 1 <0> -0.1020 6 C5 -0.8750 -1.8864 1.8550 C.2 1 <0> -0.1668 7 C6 -0.6702 -3.0233 2.5305 C.2 1 <0> 0.0530 8 C7 -0.5235 -2.9930 4.0059 C.ar 1 <0> -0.0705 9 C8 0.5610 -2.3388 4.5878 C.ar 1 <0> -0.1025 10 C9 0.6921 -2.3134 5.9614 C.ar 1 <0> -0.1164 11 C10 -0.2502 -2.9357 6.7604 C.ar 1 <0> -0.1037 12 C11 -1.3284 -3.5868 6.1884 C.ar 1 <0> -0.1142 13 C12 -1.4728 -3.6137 4.8162 C.ar 1 <0> -0.0944 14 C13 -0.5898 -4.3134 1.8037 C.ar 1 <0> -0.0714 15 C14 -1.7038 -4.8045 1.1248 C.ar 1 <0> -0.1110 16 C15 -1.6231 -6.0054 0.4498 C.ar 1 <0> -0.1141 17 C16 -0.4396 -6.7216 0.4461 C.ar 1 <0> -0.1049 18 C17 0.6690 -6.2394 1.1184 C.ar 1 <0> -0.1120 19 C18 0.6016 -5.0368 1.7921 C.ar 1 <0> -0.0963 20 C19 -1.0461 -1.7314 0.3571 C.3 1 <0> 0.0751 21 H1 -1.9253 -2.2840 0.0256 H 1 <0> 0.1375 22 C20 0.1994 -2.2495 -0.3648 C.3 1 <0> -0.1863 23 C21 -2.1793 -0.0976 -1.0201 C.3 1 <0> -0.0092 24 C22 -1.6337 -0.7547 -2.2895 C.3 1 <0> -0.1905 25 H2 0.8180 2.2825 -0.7580 H 1 <0> 0.1042 26 H3 -0.7541 1.8868 -1.4928 H 1 <0> 0.0812 27 H4 -0.6581 2.2970 0.2365 H 1 <0> 0.0784 28 H5 0.5026 -0.1821 -1.1113 H 1 <0> 0.1331 29 H6 0.7393 0.2444 0.6005 H 1 <0> 0.1261 30 H7 -1.5512 1.3569 1.3939 H 1 <0> 0.1371 31 H8 -2.8340 0.1024 1.4218 H 1 <0> 0.1335 32 H9 0.0043 -0.0488 2.5799 H 1 <0> 0.1033 33 H10 -1.5444 -0.4941 3.3678 H 1 <0> 0.1179 34 H11 1.2975 -1.8530 3.9650 H 1 <0> 0.1213 35 H12 1.5322 -1.8071 6.4134 H 1 <0> 0.1289 36 H13 -0.1436 -2.9133 7.8349 H 1 <0> 0.1288 37 H14 -2.0607 -4.0715 6.8170 H 1 <0> 0.1297 38 H15 -2.3173 -4.1186 4.3708 H 1 <0> 0.1238 39 H16 -2.6284 -4.2464 1.1274 H 1 <0> 0.1207 40 H17 -2.4856 -6.3871 -0.0763 H 1 <0> 0.1291 41 H18 -0.3809 -7.6610 -0.0836 H 1 <0> 0.1293 42 H19 1.5902 -6.8031 1.1127 H 1 <0> 0.1305 43 H20 1.4690 -4.6591 2.3129 H 1 <0> 0.1255 44 H21 1.0757 -1.7044 -0.0140 H 1 <0> 0.0830 45 H22 0.3248 -3.3119 -0.1561 H 1 <0> 0.1053 46 H23 0.0850 -2.1011 -1.4386 H 1 <0> 0.0850 47 H24 -3.1337 -0.5533 -0.7565 H 1 <0> 0.1257 48 H25 -2.3219 0.9687 -1.1954 H 1 <0> 0.1306 49 H26 -0.6306 -0.3786 -2.4910 H 1 <0> 0.0805 50 H27 -1.5958 -1.8353 -2.1519 H 1 <0> 0.0825 51 H28 -2.2860 -0.5182 -3.1302 H 1 <0> 0.1039 @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 20 1 9 3 4 1 10 3 23 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 20 1 19 7 8 1 20 7 14 1 21 8 13 ar 22 8 9 ar 23 9 10 ar 24 9 34 1 25 10 11 ar 26 10 35 1 27 11 12 ar 28 11 36 1 29 12 13 ar 30 12 37 1 31 13 38 1 32 14 19 ar 33 14 15 ar 34 15 16 ar 35 15 39 1 36 16 17 ar 37 16 40 1 38 17 18 ar 39 17 41 1 40 18 19 ar 41 18 42 1 42 19 43 1 43 20 21 1 44 20 22 1 45 22 44 1 46 22 45 1 47 22 46 1 48 23 24 1 49 23 47 1 50 23 48 1 51 24 49 1 52 24 50 1 53 24 51 1 @MOLECULE ZINC12318394 54 57 0 0 0 SMALL USER_CHARGES (8S,9S,10S,13S,14S,17S)-3,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-11-one @ATOM 1 C1 2.5812 1.7242 1.5445 C.3 1 <0> -0.1390 2 C2 2.2299 1.9372 0.0706 C.3 1 <0> -0.0077 3 C3 2.0882 0.5840 -0.6263 C.3 1 <0> -0.0811 4 C4 0.8238 -0.0986 -0.1737 C.2 1 <0> -0.2261 5 C5 -0.2672 0.6187 0.0942 C.2 1 <0> 0.1169 6 C6 -0.2253 2.0874 -0.0291 C.2 1 <0> -0.1702 7 C7 0.9407 2.7123 -0.0569 C.2 1 <0> -0.0731 8 C8 1.0151 4.2094 -0.2171 C.3 1 <0> -0.0855 9 C9 1.8005 4.5510 -1.4795 C.3 1 <0> -0.1096 10 C10 2.7683 3.4366 -1.8561 C.3 1 <0> -0.0776 11 H1 2.2062 2.7071 -2.4576 H 1 <0> 0.0856 12 C11 3.3391 2.7458 -0.6138 C.3 1 <0> -0.1196 13 H2 3.7435 3.5136 0.0621 H 1 <0> 0.1081 14 C12 4.4645 1.8106 -0.9829 C.2 1 <0> 0.3659 15 O1 4.5219 0.7117 -0.4853 O.2 1 <0> -0.4353 16 C13 5.5260 2.2478 -1.9785 C.3 1 <0> -0.1655 17 C14 4.7738 2.8070 -3.1779 C.3 1 <0> -0.0258 18 C15 3.9255 3.9996 -2.6615 C.3 1 <0> -0.0949 19 H3 4.4075 4.7101 -1.9739 H 1 <0> 0.0904 20 C16 3.5259 4.7108 -3.9612 C.3 1 <0> -0.1113 21 C17 4.8223 4.6440 -4.8115 C.3 1 <0> -0.1409 22 C18 5.6363 3.4421 -4.2746 C.3 1 <0> 0.1219 23 C19 6.9378 3.9170 -3.6816 C.2 1 <0> 0.3312 24 O2 7.0043 5.0071 -3.1662 O.2 1 <0> -0.4170 25 C20 8.1562 3.0317 -3.7318 C.3 1 <0> 0.0358 26 O3 9.2560 3.6991 -3.1096 O.3 1 <0> -0.5866 27 O4 5.8850 2.5050 -5.3244 O.3 1 <0> -0.5649 28 C21 3.8664 1.7378 -3.7896 C.3 1 <0> -0.1379 29 O5 -1.4137 -0.0011 0.4791 O.3 1 <0> -0.5136 30 H4 3.5218 1.1587 1.6192 H 1 <0> 0.0699 31 H5 1.7745 1.1606 2.0360 H 1 <0> 0.0615 32 H6 2.6999 2.7002 2.0379 H 1 <0> 0.0535 33 H7 2.0483 0.7348 -1.7152 H 1 <0> 0.0633 34 H8 2.9515 -0.0499 -0.3753 H 1 <0> 0.1177 35 H9 0.8030 -1.1930 -0.0646 H 1 <0> 0.1173 36 H10 -1.1598 2.6635 -0.0979 H 1 <0> 0.1240 37 H11 -0.0020 4.6206 -0.2971 H 1 <0> 0.0744 38 H12 1.5198 4.6471 0.6568 H 1 <0> 0.0783 39 H13 1.1024 4.7021 -2.3160 H 1 <0> 0.0710 40 H14 2.3788 5.4719 -1.3136 H 1 <0> 0.0703 41 H15 6.1662 3.0151 -1.5186 H 1 <0> 0.0992 42 H16 6.1401 1.3810 -2.2641 H 1 <0> 0.0978 43 H17 2.6864 4.1755 -4.4289 H 1 <0> 0.0742 44 H18 3.2220 5.7436 -3.7355 H 1 <0> 0.0749 45 H19 4.5595 4.5003 -5.8699 H 1 <0> 0.0842 46 H20 5.3844 5.5826 -4.6975 H 1 <0> 0.0824 47 H21 7.9487 2.0919 -3.1991 H 1 <0> 0.0800 48 H22 8.4065 2.8114 -4.7801 H 1 <0> 0.0790 49 H23 10.2370 3.2050 -3.0505 H 1 <0> 0.4175 50 H24 6.4910 2.8007 -6.1935 H 1 <0> 0.4108 51 H25 3.3324 2.1605 -4.6534 H 1 <0> 0.0692 52 H26 3.1381 1.4009 -3.0373 H 1 <0> 0.0622 53 H27 4.4764 0.8833 -4.1179 H 1 <0> 0.0707 54 H28 -2.3128 0.5931 0.6996 H 1 <0> 0.4242 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 7 1 6 2 12 1 7 2 3 1 8 3 4 1 9 3 33 1 10 3 34 1 11 4 5 2 12 4 35 1 13 5 6 1 14 5 29 1 15 6 7 2 16 6 36 1 17 7 8 1 18 8 9 1 19 8 37 1 20 8 38 1 21 9 10 1 22 9 39 1 23 9 40 1 24 10 11 1 25 10 18 1 26 10 12 1 27 12 13 1 28 12 14 1 29 14 15 2 30 14 16 1 31 16 17 1 32 16 41 1 33 16 42 1 34 17 22 1 35 17 18 1 36 17 28 1 37 18 19 1 38 18 20 1 39 20 21 1 40 20 43 1 41 20 44 1 42 21 22 1 43 21 45 1 44 21 46 1 45 22 23 1 46 22 27 1 47 23 24 2 48 23 25 1 49 25 26 1 50 25 47 1 51 25 48 1 52 26 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 28 53 1 57 29 54 1 @MOLECULE ZINC02021839 62 64 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.5531 -0.7506 1.4243 C.3 1 <0> -0.1558 2 C2 3.9481 -2.0714 0.9444 C.3 1 <0> 0.0587 3 O1 2.5976 -2.1705 1.4011 O.3 1 <0> -0.3276 4 C3 1.9197 -3.2786 1.0629 C.2 1 <0> 0.4598 5 O2 2.4552 -4.1359 0.4010 O.2 1 <0> -0.4821 6 C4 0.4908 -3.4532 1.5086 C.3 1 <0> 0.0330 7 H1 -0.1163 -2.6408 1.1091 H 1 <0> 0.1810 8 C5 0.4273 -3.4332 3.0372 C.3 1 <0> -0.1353 9 C6 -1.0339 -3.4852 3.4877 C.3 1 <0> -0.0922 10 C7 -1.0964 -3.4655 4.9933 C.ar 1 <0> -0.0974 11 C8 -1.0714 -4.6523 5.7016 C.ar 1 <0> -0.1134 12 C9 -1.1288 -4.6342 7.0827 C.ar 1 <0> -0.1148 13 C10 -1.2106 -3.4294 7.7554 C.ar 1 <0> -0.1131 14 C11 -1.2346 -2.2425 7.0470 C.ar 1 <0> -0.1170 15 C12 -1.1730 -2.2604 5.6662 C.ar 1 <0> -0.1114 16 N1 -0.0230 -4.7375 1.0140 N.4 1 <0> -0.4800 17 C13 -0.0742 -4.7117 -0.4539 C.3 1 <0> -0.0189 18 H2 0.9098 -4.4566 -0.8474 H 1 <0> 0.1635 19 C14 -1.0929 -3.6653 -0.9104 C.3 1 <0> -0.1758 20 C15 -0.4838 -6.0684 -0.9662 C.2 1 <0> 0.4841 21 O3 -1.0536 -6.8473 -0.2316 O.2 1 <0> -0.4358 22 N2 -0.2170 -6.4163 -2.2406 N.am 1 <0> -0.5761 23 C16 0.5634 -5.5418 -3.1225 C.3 1 <0> 0.1446 24 C17 -0.0958 -5.4674 -4.4768 C.ar 1 <0> -0.1092 25 C18 0.3581 -4.5026 -5.3660 C.ar 1 <0> -0.1138 26 C19 -0.1985 -4.3919 -6.6235 C.ar 1 <0> -0.1264 27 C20 -1.2152 -5.2496 -7.0010 C.ar 1 <0> -0.1119 28 C21 -1.6695 -6.2058 -6.1172 C.ar 1 <0> -0.1196 29 C22 -1.1149 -6.3156 -4.8476 C.ar 1 <0> -0.0521 30 C23 -1.6801 -7.3651 -3.9272 C.3 1 <0> -0.0845 31 C24 -0.6920 -7.6921 -2.8015 C.3 1 <0> 0.0756 32 H3 0.1512 -8.2563 -3.2000 H 1 <0> 0.0784 33 C25 -1.3826 -8.4947 -1.7292 C.2 1 <0> 0.5084 34 O4 -2.3585 -8.0377 -1.1589 O.co2 1 <0> -0.6557 35 O5 -0.9654 -9.6011 -1.4319 O.co2 1 <0> -0.6862 36 H4 5.5832 -0.6750 1.0760 H 1 <0> 0.0894 37 H5 3.9726 0.0812 1.0251 H 1 <0> 0.0713 38 H6 4.5345 -0.7169 2.5136 H 1 <0> 0.0713 39 H7 3.9666 -2.1050 -0.1449 H 1 <0> 0.0792 40 H8 4.5285 -2.9032 1.3436 H 1 <0> 0.0794 41 H9 0.9609 -4.2968 3.4343 H 1 <0> 0.1002 42 H10 0.8896 -2.5185 3.4081 H 1 <0> 0.1290 43 H11 -1.5674 -2.6216 3.0906 H 1 <0> 0.0944 44 H12 -1.4962 -4.3999 3.1168 H 1 <0> 0.0767 45 H13 -1.0075 -5.5936 5.1761 H 1 <0> 0.1242 46 H14 -1.1100 -5.5615 7.6361 H 1 <0> 0.1263 47 H15 -1.2561 -3.4153 8.8343 H 1 <0> 0.1250 48 H16 -1.2989 -1.3012 7.5726 H 1 <0> 0.1253 49 H17 -1.1880 -1.3330 5.1129 H 1 <0> 0.1240 50 H18 0.5867 -5.4825 1.3162 H 1 <0> 0.4371 51 H19 -0.7367 -2.6705 -0.6428 H 1 <0> 0.0839 52 H20 -1.2183 -3.7277 -1.9913 H 1 <0> 0.1124 53 H21 -2.0494 -3.8523 -0.4222 H 1 <0> 0.0945 54 H22 0.6157 -4.5430 -2.6892 H 1 <0> 0.0809 55 H23 1.5713 -5.9425 -3.2313 H 1 <0> 0.0851 56 H24 1.1527 -3.8334 -5.0709 H 1 <0> 0.1201 57 H25 0.1586 -3.6388 -7.3102 H 1 <0> 0.1229 58 H26 -1.6521 -5.1712 -7.9856 H 1 <0> 0.1233 59 H27 -2.4636 -6.8749 -6.4141 H 1 <0> 0.1245 60 H28 -2.6111 -6.9987 -3.4947 H 1 <0> 0.0909 61 H29 -1.8832 -8.2710 -4.4983 H 1 <0> 0.0849 62 H30 -0.9503 -4.8922 1.3802 H 1 <0> 0.4426 @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 4 5 2 10 4 6 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 1 15 8 41 1 16 8 42 1 17 9 10 1 18 9 43 1 19 9 44 1 20 10 15 ar 21 10 11 ar 22 11 12 ar 23 11 45 1 24 12 13 ar 25 12 46 1 26 13 14 ar 27 13 47 1 28 14 15 ar 29 14 48 1 30 15 49 1 31 16 17 1 32 16 50 1 33 16 62 1 34 17 18 1 35 17 19 1 36 17 20 1 37 19 51 1 38 19 52 1 39 19 53 1 40 20 21 2 41 20 22 am 42 22 31 1 43 22 23 1 44 23 24 1 45 23 54 1 46 23 55 1 47 24 29 ar 48 24 25 ar 49 25 26 ar 50 25 56 1 51 26 27 ar 52 26 57 1 53 27 28 ar 54 27 58 1 55 28 29 ar 56 28 59 1 57 29 30 1 58 30 31 1 59 30 60 1 60 30 61 1 61 31 32 1 62 31 33 1 63 33 34 2 64 33 35 1 @MOLECULE ZINC13523046 48 51 0 0 0 SMALL USER_CHARGES (2S)-1-[2-[[(5R,7S)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile @ATOM 1 C1 -6.0332 0.3087 -2.7484 C.3 1 <0> -0.1305 2 C2 -6.2936 1.5206 -3.6816 C.3 1 <0> -0.1257 3 C3 -4.8950 2.1578 -3.8225 C.3 1 <0> 0.2400 4 H1 -4.4271 1.8197 -4.7471 H 1 <0> 0.1319 5 N1 -4.0970 1.7183 -2.6686 N.am 1 <0> -0.5948 6 C4 -4.9403 0.8713 -1.8056 C.3 1 <0> 0.0828 7 C5 -2.8094 2.0412 -2.4353 C.2 1 <0> 0.5161 8 O1 -2.2105 2.7490 -3.2171 O.2 1 <0> -0.5172 9 C6 -2.1139 1.5227 -1.2030 C.3 1 <0> -0.0285 10 C7 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0687 11 C8 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1307 12 C9 0.7421 -0.5109 1.2415 C.3 1 <0> -0.0754 13 H2 0.7568 -1.6008 1.2356 H 1 <0> 0.1026 14 C10 2.1775 0.0187 1.2307 C.3 1 <0> -0.1234 15 C11 2.1567 1.5485 1.2391 C.3 1 <0> -0.0757 16 H3 3.1793 1.9258 1.2314 H 1 <0> 0.0994 17 C12 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1297 18 C13 1.4406 2.0419 2.4979 C.3 1 <0> -0.1506 19 C14 0.0052 1.5124 2.5088 C.3 1 <0> 0.1495 20 C15 0.0259 -0.0175 2.5003 C.3 1 <0> -0.1107 21 C16 -0.7348 2.0192 1.2692 C.3 1 <0> -0.1624 22 O2 -0.6637 1.9732 3.6845 O.3 1 <0> -0.5460 23 C17 -5.0083 3.6254 -3.8231 C.1 1 <0> 0.1798 24 N2 -5.0958 4.7580 -3.8236 N.1 1 <0> -0.3854 25 H4 -5.6601 -0.5459 -3.3128 H 1 <0> 0.0923 26 H5 -6.9319 0.0446 -2.1910 H 1 <0> 0.1047 27 H6 -6.6679 1.1883 -4.6499 H 1 <0> 0.1110 28 H7 -6.9903 2.2202 -3.2198 H 1 <0> 0.0927 29 H8 -4.3516 0.0588 -1.3798 H 1 <0> 0.0922 30 H9 -5.3914 1.4680 -1.0128 H 1 <0> 0.0894 31 H10 -2.1137 0.4328 -1.2174 H 1 <0> 0.1653 32 H11 -2.6387 1.8742 -0.3146 H 1 <0> 0.1620 33 H12 -1.0205 -0.3814 0.0098 H 1 <0> 0.0883 34 H13 0.5123 -0.3556 -0.8948 H 1 <0> 0.0942 35 H14 2.7046 -0.3424 2.1137 H 1 <0> 0.0844 36 H15 2.6876 -0.3328 0.3339 H 1 <0> 0.0772 37 H16 1.9269 1.7038 -0.8972 H 1 <0> 0.0942 38 H17 1.4019 3.1452 0.0056 H 1 <0> 0.0904 39 H18 1.9677 1.6809 3.3810 H 1 <0> 0.0902 40 H19 1.4258 3.1318 2.5039 H 1 <0> 0.0745 41 H20 -0.9967 -0.3948 2.5081 H 1 <0> 0.0787 42 H21 0.5531 -0.3786 3.3834 H 1 <0> 0.0890 43 H22 -0.7496 3.1091 1.2752 H 1 <0> 0.0907 44 H23 -1.7574 1.6419 1.2770 H 1 <0> 0.0943 45 H24 -0.7143 2.9362 3.7562 H 1 <0> 0.3838 46 N3 -0.7249 2.0187 -1.1872 N.4 1 <0> -0.5007 47 H25 -0.7319 3.0454 -1.1777 H 1 <0> 0.4378 48 H26 -0.2374 1.6876 -2.0280 H 1 <0> 0.4394 @BOND 1 1 6 1 2 1 2 1 3 1 25 1 4 1 26 1 5 2 3 1 6 2 27 1 7 2 28 1 8 3 4 1 9 3 5 1 10 3 23 1 11 5 6 1 12 5 7 am 13 6 29 1 14 6 30 1 15 7 8 2 16 7 9 1 17 9 31 1 18 9 32 1 19 9 46 1 20 10 17 1 21 10 21 1 22 10 11 1 23 10 46 1 24 11 12 1 25 11 33 1 26 11 34 1 27 12 13 1 28 12 20 1 29 12 14 1 30 14 15 1 31 14 35 1 32 14 36 1 33 15 16 1 34 15 17 1 35 15 18 1 36 17 37 1 37 17 38 1 38 18 19 1 39 18 39 1 40 18 40 1 41 19 20 1 42 19 21 1 43 19 22 1 44 20 41 1 45 20 42 1 46 21 43 1 47 21 44 1 48 22 45 1 49 23 24 3 50 46 47 1 51 46 48 1 @MOLECULE ZINC02041046 29 29 0 0 0 SMALL USER_CHARGES 3-benzyl-1,2-dimethyl-guanidine @ATOM 1 C1 3.8955 -1.0520 -3.5304 C.3 1 <0> 0.0608 2 N1 5.0588 -1.5324 -2.7807 N.pl3 1 <0> -0.6898 3 C2 5.0536 -1.4965 -1.4063 C.cat 1 <0> 0.7193 4 C3 7.2695 -2.5684 -1.3330 C.3 1 <0> 0.0603 5 N2 4.0035 -0.9127 -0.7380 N.pl3 1 <0> -0.6916 6 C4 3.9980 -0.8744 0.7266 C.3 1 <0> 0.1449 7 C5 2.7461 -0.1861 1.2063 C.ar 1 <0> -0.1380 8 C6 1.6027 -0.9232 1.4517 C.ar 1 <0> -0.0933 9 C7 0.4543 -0.2918 1.8914 C.ar 1 <0> -0.1180 10 C8 0.4492 1.0768 2.0856 C.ar 1 <0> -0.0912 11 C9 1.5927 1.8140 1.8407 C.ar 1 <0> -0.1180 12 C10 2.7411 1.1826 1.4005 C.ar 1 <0> -0.0930 13 H1 3.0026 -1.5775 -3.1916 H 1 <0> 0.0834 14 H2 3.7724 0.0181 -3.3639 H 1 <0> 0.0824 15 H3 4.0458 -1.2393 -4.5937 H 1 <0> 0.1148 16 H4 5.8328 -1.8757 -3.2540 H 1 <0> 0.4349 17 H5 7.9633 -2.8545 -0.5426 H 1 <0> 0.1105 18 H6 7.0186 -3.4446 -1.9309 H 1 <0> 0.0914 19 H7 7.7342 -1.8152 -1.9693 H 1 <0> 0.0919 20 H8 3.2664 -0.5261 -1.2360 H 1 <0> 0.4317 21 H9 4.8717 -0.3263 1.0790 H 1 <0> 0.0982 22 H10 4.0254 -1.8918 1.1167 H 1 <0> 0.0969 23 H11 1.6066 -1.9924 1.2995 H 1 <0> 0.1266 24 H12 -0.4391 -0.8676 2.0827 H 1 <0> 0.1325 25 H13 -0.4493 1.5708 2.4244 H 1 <0> 0.1326 26 H14 1.5888 2.8833 1.9922 H 1 <0> 0.1325 27 H15 3.6342 1.7586 1.2085 H 1 <0> 0.1267 28 N3 6.0394 -2.0181 -0.6662 N.pl3 1 <0> -0.6907 29 H16 5.9556 -2.0425 0.3568 H 1 <0> 0.4515 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 3 5 1 8 3 28 2 9 4 17 1 10 4 18 1 11 4 19 1 12 4 28 1 13 5 6 1 14 5 20 1 15 6 7 1 16 6 21 1 17 6 22 1 18 7 12 ar 19 7 8 ar 20 8 9 ar 21 8 23 1 22 9 10 ar 23 9 24 1 24 10 11 ar 25 10 25 1 26 11 12 ar 27 11 26 1 28 12 27 1 29 28 29 1 @MOLECULE ZINC02021799 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1893 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0139 3 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.3974 4 C3 -0.0977 -0.1111 -2.4030 C.3 1 <0> -0.0113 5 C4 0.0876 -1.3002 -3.3783 C.3 1 <0> -0.1438 6 C5 0.0948 -2.5070 -2.4033 C.3 1 <0> -0.1317 7 C6 0.8183 -1.9459 -1.1611 C.3 1 <0> 0.0120 8 H1 0.3514 -2.3311 -0.2546 H 1 <0> 0.1485 9 C7 2.2961 -2.3403 -1.1970 C.3 1 <0> 0.0981 10 N2 3.0089 -1.6628 -0.1111 N.am 1 <0> -0.7506 11 C8 4.3318 -1.8612 0.0535 C.2 1 <0> 0.5956 12 O1 4.9339 -2.6026 -0.6995 O.2 1 <0> -0.4886 13 C9 5.0481 -1.1803 1.1449 C.ar 1 <0> -0.1951 14 C10 5.1651 -1.7913 2.4021 C.ar 1 <0> 0.1950 15 C11 5.8414 -1.1425 3.4220 C.ar 1 <0> -0.2063 16 C12 6.4005 0.1034 3.2045 C.ar 1 <0> -0.0098 17 C13 6.2909 0.7153 1.9693 C.ar 1 <0> -0.1548 18 C14 5.6232 0.0809 0.9331 C.ar 1 <0> 0.1945 19 O2 5.5216 0.6806 -0.2797 O.3 1 <0> -0.3149 20 C15 4.3878 1.5236 -0.4937 C.3 1 <0> 0.0360 21 Br1 7.0607 2.4199 1.6905 Br 1 <0> -0.0145 22 O3 4.6172 -3.0135 2.6186 O.3 1 <0> -0.3071 23 C16 4.7762 -3.5738 3.9235 C.3 1 <0> 0.0205 24 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0783 25 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0837 26 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.1093 27 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.1245 28 H6 -1.0205 -0.3814 0.0098 H 1 <0> 0.1359 29 H7 -1.1498 0.0064 -2.1435 H 1 <0> 0.1364 30 H8 0.2896 0.8066 -2.8456 H 1 <0> 0.1355 31 H9 -0.7473 -1.3669 -4.0759 H 1 <0> 0.1218 32 H10 1.0351 -1.2237 -3.9118 H 1 <0> 0.1008 33 H11 -0.9229 -2.8070 -2.1539 H 1 <0> 0.1079 34 H12 0.6508 -3.3426 -2.8285 H 1 <0> 0.1192 35 H13 2.3873 -3.4195 -1.0737 H 1 <0> 0.1181 36 H14 2.7275 -2.0462 -2.1538 H 1 <0> 0.0987 37 H15 2.5287 -1.0715 0.4895 H 1 <0> 0.3931 38 H16 5.9322 -1.6112 4.3907 H 1 <0> 0.1530 39 H17 6.9262 0.6024 4.0052 H 1 <0> 0.1522 40 H18 3.4743 0.9403 -0.3780 H 1 <0> 0.0251 41 H19 4.3956 2.3347 0.2344 H 1 <0> 0.0638 42 H20 4.4287 1.9388 -1.5007 H 1 <0> 0.1080 43 H21 5.8378 -3.6855 4.1441 H 1 <0> 0.0679 44 H22 4.3194 -2.9134 4.6606 H 1 <0> 0.0653 45 H23 4.2926 -4.5500 3.9611 H 1 <0> 0.1113 46 H24 1.6056 -0.0583 -1.2636 H 1 <0> 0.4191 @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 7 1 9 3 4 1 10 3 46 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 am 26 10 37 1 27 11 12 2 28 11 13 1 29 13 18 ar 30 13 14 ar 31 14 15 ar 32 14 22 1 33 15 16 ar 34 15 38 1 35 16 17 ar 36 16 39 1 37 17 18 ar 38 17 21 1 39 18 19 1 40 19 20 1 41 20 40 1 42 20 41 1 43 20 42 1 44 22 23 1 45 23 43 1 46 23 44 1 47 23 45 1 @MOLECULE ZINC00001982 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1493 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1528 3 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.1155 4 N1 -1.4134 -1.9985 0.0048 N.pl3 1 <0> -0.9981 5 C4 -1.2809 -2.7362 1.2636 C.3 1 <0> 0.1234 6 C5 -2.6603 -2.9046 1.9037 C.3 1 <0> -0.1449 7 C6 -2.5218 -3.6750 3.2183 C.3 1 <0> -0.1497 8 S1 -1.5408 -2.8204 -1.4271 S.o2 1 <0> 2.6916 9 O1 -2.0455 -4.1107 -1.1113 O.2 1 <0> -0.9606 10 O2 -2.1951 -1.9488 -2.3389 O.2 1 <0> -0.9631 11 C7 0.0943 -3.0554 -2.0402 C.ar 1 <0> -0.6859 12 C8 0.6632 -2.1026 -2.8669 C.ar 1 <0> -0.0395 13 C9 1.9425 -2.2800 -3.3509 C.ar 1 <0> -0.1070 14 C10 2.6643 -3.4249 -3.0042 C.ar 1 <0> -0.0731 15 C11 2.0836 -4.3825 -2.1688 C.ar 1 <0> -0.1073 16 C12 0.8054 -4.1892 -1.6881 C.ar 1 <0> -0.0399 17 C13 4.0331 -3.6221 -3.5184 C.2 1 <0> 0.5146 18 O3 4.5384 -2.7824 -4.2498 O.co2 1 <0> -0.6774 19 O4 4.6623 -4.6254 -3.2131 O.co2 1 <0> -0.6776 20 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0581 21 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0574 22 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0537 23 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0697 24 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0680 25 H6 -1.9435 -0.1821 0.9097 H 1 <0> 0.0816 26 H7 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0925 27 H8 -0.8498 -3.7176 1.0659 H 1 <0> 0.0824 28 H9 -0.6306 -2.1837 1.9418 H 1 <0> 0.0796 29 H10 -3.0913 -1.9231 2.1014 H 1 <0> 0.0649 30 H11 -3.3106 -3.4571 1.2255 H 1 <0> 0.0704 31 H12 -2.0908 -4.6564 3.0206 H 1 <0> 0.0584 32 H13 -1.8715 -3.1225 3.8965 H 1 <0> 0.0545 33 H14 -3.5045 -3.7949 3.6744 H 1 <0> 0.0560 34 H15 0.1041 -1.2180 -3.1340 H 1 <0> 0.1307 35 H16 2.3850 -1.5359 -3.9965 H 1 <0> 0.1363 36 H17 2.6358 -5.2699 -1.8968 H 1 <0> 0.1364 37 H18 0.3568 -4.9263 -1.0387 H 1 <0> 0.1306 @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 8 1 13 5 6 1 14 5 27 1 15 5 28 1 16 6 7 1 17 6 29 1 18 6 30 1 19 7 31 1 20 7 32 1 21 7 33 1 22 8 9 2 23 8 10 2 24 8 11 1 25 11 16 ar 26 11 12 ar 27 12 13 ar 28 12 34 1 29 13 14 ar 30 13 35 1 31 14 15 ar 32 14 17 1 33 15 16 ar 34 15 36 1 35 16 37 1 36 17 18 2 37 17 19 1 @MOLECULE ZINC00394477 45 47 0 0 0 SMALL USER_CHARGES (8-methyl-8-oxido-8-azoniabicyclo[3.2.1]oct-3-yl) 3-hydroxy-2-phenyl-propanoate @ATOM 1 C1 -1.9976 -0.4738 0.9654 C.3 1 <0> -0.0283 2 N1 -2.0894 0.9596 1.2732 N.4 1 <0> -0.1161 3 O1 -2.7084 1.1664 2.5825 O.3 1 <0> -0.6410 4 C2 -0.7426 1.5938 1.2214 C.3 1 <0> 0.0469 5 H1 -0.1492 1.3821 2.1108 H 1 <0> 0.1266 6 C3 -1.0405 3.1008 1.0468 C.3 1 <0> -0.1165 7 C4 -2.4344 3.1542 0.3807 C.3 1 <0> -0.1189 8 C5 -2.8513 1.6747 0.2150 C.3 1 <0> 0.0480 9 H2 -3.9271 1.5271 0.3101 H 1 <0> 0.1244 10 C6 -2.3174 1.1848 -1.1406 C.3 1 <0> -0.1680 11 C7 -0.8492 1.5994 -1.2743 C.3 1 <0> 0.0849 12 C8 -0.0582 1.0981 -0.0626 C.3 1 <0> -0.1485 13 O2 -0.7605 3.0470 -1.3437 O.3 1 <0> -0.3307 14 C9 -0.8227 3.6036 -2.5635 C.2 1 <0> 0.4582 15 O3 -0.9471 2.9043 -3.5410 O.2 1 <0> -0.4830 16 C10 -0.7373 5.1006 -2.7140 C.3 1 <0> -0.0412 17 H3 -1.5576 5.5679 -2.1693 H 1 <0> 0.1248 18 C11 0.5964 5.5946 -2.1498 C.3 1 <0> 0.0896 19 O4 0.6290 7.0228 -2.1857 O.3 1 <0> -0.5616 20 C12 -0.8312 5.4650 -4.1733 C.ar 1 <0> -0.0726 21 C13 0.1110 4.9900 -5.0663 C.ar 1 <0> -0.0889 22 C14 0.0223 5.3206 -6.4056 C.ar 1 <0> -0.1206 23 C15 -1.0032 6.1341 -6.8502 C.ar 1 <0> -0.1134 24 C16 -1.9426 6.6130 -5.9564 C.ar 1 <0> -0.1207 25 C17 -1.8564 6.2788 -4.6178 C.ar 1 <0> -0.0997 26 H4 -1.5358 -0.6066 -0.0129 H 1 <0> 0.0907 27 H5 -1.3918 -0.9702 1.7235 H 1 <0> 0.0977 28 H6 -2.9972 -0.9084 0.9573 H 1 <0> 0.0971 29 H7 -1.0616 3.5981 2.0165 H 1 <0> 0.0803 30 H8 -0.2952 3.5623 0.3990 H 1 <0> 0.1038 31 H9 -2.3720 3.6420 -0.5920 H 1 <0> 0.0936 32 H10 -3.1418 3.6778 1.0239 H 1 <0> 0.0785 33 H11 -2.8984 1.6344 -1.9459 H 1 <0> 0.0995 34 H12 -2.3964 0.0990 -1.1933 H 1 <0> 0.1011 35 H13 -0.4324 1.1666 -2.1837 H 1 <0> 0.1031 36 H14 -0.0356 0.0083 -0.0669 H 1 <0> 0.1040 37 H15 0.9600 1.4845 -0.1061 H 1 <0> 0.1044 38 H16 0.7035 5.2545 -1.1198 H 1 <0> 0.0644 39 H17 1.4145 5.1973 -2.7506 H 1 <0> 0.0537 40 H18 1.4476 7.4063 -1.8423 H 1 <0> 0.3876 41 H19 0.9144 4.3578 -4.7183 H 1 <0> 0.1150 42 H20 0.7561 4.9462 -7.1040 H 1 <0> 0.1226 43 H21 -1.0705 6.3952 -7.8960 H 1 <0> 0.1229 44 H22 -2.7437 7.2485 -6.3038 H 1 <0> 0.1243 45 H23 -2.5902 6.6532 -3.9194 H 1 <0> 0.1224 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 8 1 6 2 3 1 7 2 4 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 1 12 6 29 1 13 6 30 1 14 7 8 1 15 7 31 1 16 7 32 1 17 8 9 1 18 8 10 1 19 10 11 1 20 10 33 1 21 10 34 1 22 11 12 1 23 11 13 1 24 11 35 1 25 12 36 1 26 12 37 1 27 13 14 1 28 14 15 2 29 14 16 1 30 16 17 1 31 16 18 1 32 16 20 1 33 18 19 1 34 18 38 1 35 18 39 1 36 19 40 1 37 20 25 ar 38 20 21 ar 39 21 22 ar 40 21 41 1 41 22 23 ar 42 22 42 1 43 23 24 ar 44 23 43 1 45 24 25 ar 46 24 44 1 47 25 45 1 @MOLECULE ZINC00586239 60 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3179 1.5895 -0.0746 C.3 1 <0> -0.1675 2 C2 0.2065 0.0637 -0.0923 C.3 1 <0> -0.0815 3 H1 0.7209 -0.3287 -0.9696 H 1 <0> 0.1216 4 C3 -1.2685 -0.3404 -0.1416 C.3 1 <0> -0.0030 5 N1 -1.9634 0.1856 1.0395 N.4 1 <0> -0.3785 6 C4 -1.4033 -0.4156 2.2558 C.3 1 <0> -0.0075 7 C5 0.0666 -0.0144 2.3973 C.3 1 <0> -0.1191 8 C6 0.8463 -0.5105 1.1750 C.3 1 <0> -0.0972 9 C7 2.2786 -0.0514 1.2688 C.ar 1 <0> -0.0431 10 C8 3.1465 -0.2752 0.2164 C.ar 1 <0> -0.1096 11 C9 4.4603 0.1459 0.3024 C.ar 1 <0> -0.1173 12 C10 4.9062 0.7911 1.4407 C.ar 1 <0> -0.1292 13 C11 4.0381 1.0156 2.4928 C.ar 1 <0> -0.1197 14 C12 2.7232 0.5984 2.4051 C.ar 1 <0> -0.1263 15 C13 0.8002 -2.0160 1.1252 C.2 1 <0> 0.5035 16 O1 0.8001 -2.5906 0.0499 O.co2 1 <0> -0.6761 17 O2 0.7630 -2.6593 2.1602 O.co2 1 <0> -0.6739 18 C14 -3.3935 -0.1379 0.9490 C.3 1 <0> 0.0232 19 C15 -3.9808 0.4959 -0.3136 C.3 1 <0> -0.1473 20 C16 -5.4703 0.1589 -0.4079 C.3 1 <0> -0.1084 21 C17 -6.1960 0.7066 0.8227 C.3 1 <0> 0.0873 22 C18 -5.6086 0.0728 2.0853 C.3 1 <0> -0.1016 23 C19 -4.1192 0.4098 2.1796 C.3 1 <0> -0.1478 24 C20 -6.0263 2.1675 0.8826 C.1 1 <0> 0.2046 25 N2 -5.8953 3.2950 0.9288 N.1 1 <0> -0.4076 26 C21 -7.6630 0.3747 0.7298 C.ar 1 <0> -0.1037 27 C22 -8.1442 -0.3304 -0.3576 C.ar 1 <0> -0.0768 28 C23 -9.4892 -0.6358 -0.4436 C.ar 1 <0> -0.1492 29 C24 -10.3551 -0.2353 0.5599 C.ar 1 <0> 0.1123 30 C25 -9.8720 0.4708 1.6485 C.ar 1 <0> -0.1488 31 C26 -8.5257 0.7705 1.7350 C.ar 1 <0> -0.0753 32 F1 -11.6703 -0.5328 0.4766 F 1 <0> -0.1336 33 H2 1.3672 1.8780 -0.1376 H 1 <0> 0.0808 34 H3 -0.2243 2.0033 -0.9249 H 1 <0> 0.0620 35 H4 -0.1098 1.9743 0.8512 H 1 <0> 0.0476 36 H5 -1.7264 0.0666 -1.0431 H 1 <0> 0.1229 37 H6 -1.3467 -1.4275 -0.1544 H 1 <0> 0.1408 38 H7 -1.9606 -0.0641 3.1241 H 1 <0> 0.1231 39 H8 -1.4786 -1.5011 2.1919 H 1 <0> 0.1387 40 H9 0.1431 1.0710 2.4616 H 1 <0> 0.0740 41 H10 0.4811 -0.4632 3.3000 H 1 <0> 0.1166 42 H11 2.7981 -0.7792 -0.6730 H 1 <0> 0.1255 43 H12 5.1385 -0.0295 -0.5196 H 1 <0> 0.1201 44 H13 5.9329 1.1195 1.5082 H 1 <0> 0.1185 45 H14 4.3866 1.5194 3.3823 H 1 <0> 0.1186 46 H15 2.0440 0.7771 3.2255 H 1 <0> 0.1194 47 H16 -3.5191 -1.2198 0.9047 H 1 <0> 0.1442 48 H17 -3.8552 1.5777 -0.2693 H 1 <0> 0.0835 49 H18 -3.4638 0.1057 -1.1903 H 1 <0> 0.1030 50 H19 -5.8887 0.6104 -1.3074 H 1 <0> 0.0978 51 H20 -5.5959 -0.9230 -0.4522 H 1 <0> 0.1052 52 H21 -6.1256 0.4630 2.9620 H 1 <0> 0.0949 53 H22 -5.7342 -1.0091 2.0410 H 1 <0> 0.1037 54 H23 -3.7007 -0.0418 3.0791 H 1 <0> 0.1028 55 H24 -3.9935 1.4916 2.2239 H 1 <0> 0.0832 56 H25 -7.4687 -0.6424 -1.1404 H 1 <0> 0.1434 57 H26 -9.8649 -1.1863 -1.2934 H 1 <0> 0.1426 58 H27 -10.5465 0.7840 2.4317 H 1 <0> 0.1410 59 H28 -8.1480 1.3174 2.5862 H 1 <0> 0.1329 60 H29 -1.8490 1.1874 1.0774 H 1 <0> 0.4105 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 8 1 7 2 4 1 8 4 5 1 9 4 36 1 10 4 37 1 11 5 6 1 12 5 18 1 13 5 60 1 14 6 7 1 15 6 38 1 16 6 39 1 17 7 8 1 18 7 40 1 19 7 41 1 20 8 9 1 21 8 15 1 22 9 14 ar 23 9 10 ar 24 10 11 ar 25 10 42 1 26 11 12 ar 27 11 43 1 28 12 13 ar 29 12 44 1 30 13 14 ar 31 13 45 1 32 14 46 1 33 15 16 2 34 15 17 1 35 18 23 1 36 18 19 1 37 18 47 1 38 19 20 1 39 19 48 1 40 19 49 1 41 20 21 1 42 20 50 1 43 20 51 1 44 21 22 1 45 21 24 1 46 21 26 1 47 22 23 1 48 22 52 1 49 22 53 1 50 23 54 1 51 23 55 1 52 24 25 3 53 26 31 ar 54 26 27 ar 55 27 28 ar 56 27 56 1 57 28 29 ar 58 28 57 1 59 29 30 ar 60 29 32 1 61 30 31 ar 62 30 58 1 63 31 59 1 @MOLECULE ZINC35999642 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2858 1.5696 0.5867 C.3 1 <0> 0.0032 2 N1 -0.0689 0.1782 0.1684 N.3 1 <0> -0.6612 3 C2 0.8065 -0.5258 1.1150 C.3 1 <0> 0.1160 4 C3 0.8622 -2.0142 0.7552 C.3 1 <0> -0.1167 5 C4 -0.5217 -2.6361 0.9490 C.3 1 <0> -0.1260 6 C5 -0.9209 -2.5636 2.4238 C.3 1 <0> -0.1162 7 C6 -1.0437 -1.0959 2.8464 C.3 1 <0> -0.1706 8 C7 0.2528 -0.3902 2.5162 C.2 1 <0> 0.3352 9 O1 0.8314 0.2643 3.3500 O.2 1 <0> -0.4282 10 C8 2.1917 0.0649 1.0587 C.ar 1 <0> -0.0652 11 C9 2.4918 1.0356 0.1215 C.ar 1 <0> -0.0879 12 C10 3.7623 1.5775 0.0697 C.ar 1 <0> -0.1218 13 C11 4.7338 1.1490 0.9553 C.ar 1 <0> -0.1042 14 C12 4.4350 0.1786 1.8927 C.ar 1 <0> -0.1141 15 C13 3.1617 -0.3602 1.9487 C.ar 1 <0> -0.0139 16 Cl1 2.7838 -1.5745 3.1304 Cl 1 <0> -0.0657 17 H1 0.6765 2.0500 0.7636 H 1 <0> 0.0803 18 H2 -0.8208 2.1055 -0.1972 H 1 <0> 0.0812 19 H3 -0.8740 1.5856 1.5043 H 1 <0> 0.0246 20 H4 -0.9466 -0.3071 0.0579 H 1 <0> 0.3525 21 H5 1.1684 -2.1255 -0.2850 H 1 <0> 0.0869 22 H6 1.5809 -2.5178 1.4017 H 1 <0> 0.0850 23 H7 -1.2509 -2.0915 0.3491 H 1 <0> 0.0693 24 H8 -0.4983 -3.6783 0.6308 H 1 <0> 0.0794 25 H9 -1.8785 -3.0644 2.5663 H 1 <0> 0.0788 26 H10 -0.1600 -3.0543 3.0309 H 1 <0> 0.0691 27 H11 -1.8645 -0.6263 2.3043 H 1 <0> 0.0940 28 H12 -1.2292 -1.0381 3.9190 H 1 <0> 0.0919 29 H13 1.7334 1.3705 -0.5708 H 1 <0> 0.1483 30 H14 3.9964 2.3357 -0.6629 H 1 <0> 0.1302 31 H15 5.7265 1.5725 0.9142 H 1 <0> 0.1321 32 H16 5.1941 -0.1563 2.5842 H 1 <0> 0.1336 @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 3 8 1 8 3 4 1 9 3 10 1 10 4 5 1 11 4 21 1 12 4 22 1 13 5 6 1 14 5 23 1 15 5 24 1 16 6 7 1 17 6 25 1 18 6 26 1 19 7 8 1 20 7 27 1 21 7 28 1 22 8 9 2 23 10 15 ar 24 10 11 ar 25 11 12 ar 26 11 29 1 27 12 13 ar 28 12 30 1 29 13 14 ar 30 13 31 1 31 14 15 ar 32 14 32 1 33 15 16 1 @MOLECULE ZINC01536779 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7400 0.9331 0.2776 C.3 1 <0> -0.0476 2 N1 -0.4844 -0.5066 0.1362 N.4 1 <0> -0.5085 3 C2 0.3213 -0.7448 -1.0688 C.3 1 <0> -0.0132 4 C3 0.5875 -2.2442 -1.2161 C.3 1 <0> -0.1420 5 C4 1.4267 -2.4924 -2.4711 C.3 1 <0> 0.1856 6 H1 2.3354 -1.8921 -2.4252 H 1 <0> 0.1031 7 C5 1.7925 -3.9522 -2.5503 C.2 1 <0> -0.2178 8 C6 2.9174 -4.5748 -2.1210 C.2 1 <0> -0.1229 9 C7 3.0378 -5.9401 -2.3002 C.2 1 <0> -0.1690 10 C8 2.0274 -6.6160 -2.8999 C.2 1 <0> -0.1537 11 S1 0.8534 -5.3114 -3.2268 S.3 1 <0> 0.0860 12 O1 0.6724 -2.1269 -3.6285 O.3 1 <0> -0.3033 13 C9 1.3745 -1.7982 -4.7435 C.ar 1 <0> 0.1312 14 C10 2.7346 -1.9306 -4.7642 C.ar 1 <0> -0.2054 15 C11 3.4685 -1.5981 -5.8992 C.ar 1 <0> -0.0827 16 C12 2.8540 -1.1319 -7.0215 C.ar 1 <0> -0.1285 17 C13 1.4570 -0.9818 -7.0408 C.ar 1 <0> -0.0223 18 C14 0.7049 -1.3236 -5.8896 C.ar 1 <0> -0.0635 19 C15 -0.6915 -1.1779 -5.9104 C.ar 1 <0> -0.0959 20 C16 -1.3040 -0.7161 -7.0351 C.ar 1 <0> -0.1186 21 C17 -0.5654 -0.3847 -8.1695 C.ar 1 <0> -0.1028 22 C18 0.7904 -0.5031 -8.1819 C.ar 1 <0> -0.1090 23 H2 0.2082 1.4637 0.3638 H 1 <0> 0.1241 24 H3 -1.2800 1.2940 -0.5978 H 1 <0> 0.1247 25 H4 -1.3378 1.1099 1.1717 H 1 <0> 0.1281 26 H5 0.0155 -0.8406 0.9465 H 1 <0> 0.4304 27 H6 -0.2187 -0.3839 -1.9442 H 1 <0> 0.1408 28 H7 1.2696 -0.2142 -0.9826 H 1 <0> 0.1345 29 H8 1.1275 -2.6051 -0.3407 H 1 <0> 0.1121 30 H9 -0.3607 -2.7749 -1.3023 H 1 <0> 0.1048 31 H10 3.7079 -4.0125 -1.6464 H 1 <0> 0.1341 32 H11 3.9238 -6.4605 -1.9677 H 1 <0> 0.1404 33 H12 1.9508 -7.6707 -3.1194 H 1 <0> 0.1916 34 H13 3.2471 -2.2981 -3.8875 H 1 <0> 0.1267 35 H14 4.5425 -1.7112 -5.8895 H 1 <0> 0.1280 36 H15 3.4384 -0.8782 -7.8935 H 1 <0> 0.1327 37 H16 -1.2767 -1.4311 -5.0388 H 1 <0> 0.1266 38 H17 -2.3782 -0.6052 -7.0486 H 1 <0> 0.1262 39 H18 -1.0757 -0.0208 -9.0490 H 1 <0> 0.1287 40 H19 1.3500 -0.2422 -9.0680 H 1 <0> 0.1339 41 H20 -1.3622 -0.9977 0.0564 H 1 <0> 0.4321 @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 41 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 12 1 17 7 11 1 18 7 8 2 19 8 9 1 20 8 31 1 21 9 10 2 22 9 32 1 23 10 11 1 24 10 33 1 25 12 13 1 26 13 18 ar 27 13 14 ar 28 14 15 ar 29 14 34 1 30 15 16 ar 31 15 35 1 32 16 17 ar 33 16 36 1 34 17 22 ar 35 17 18 ar 36 18 19 ar 37 19 20 ar 38 19 37 1 39 20 21 ar 40 20 38 1 41 21 22 ar 42 21 39 1 43 22 40 1 @MOLECULE ZINC00584092 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -5.3520 2.0187 -0.3089 C.3 1 <0> -0.1503 2 C2 -4.6606 0.8990 -1.0895 C.3 1 <0> 0.0762 3 C3 -3.5931 1.5002 -2.0060 C.3 1 <0> -0.1722 4 O1 -4.0456 -0.0100 -0.1743 O.3 1 <0> -0.3399 5 C4 -3.9475 -1.2915 -0.5616 C.2 1 <0> 0.4348 6 O2 -4.3699 -1.6302 -1.6418 O.2 1 <0> -0.4797 7 C5 -3.3107 -2.3078 0.3509 C.3 1 <0> 0.1268 8 C6 -1.8655 -1.8978 0.6412 C.3 1 <0> -0.1382 9 C7 -4.0945 -2.3771 1.6630 C.3 1 <0> -0.1953 10 O3 -3.3244 -3.5896 -0.2806 O.3 1 <0> -0.2779 11 C8 -4.5377 -4.1038 -0.6045 C.ar 1 <0> 0.1680 12 C9 -5.6841 -3.3358 -0.4334 C.ar 1 <0> -0.1997 13 C10 -6.9169 -3.8533 -0.7612 C.ar 1 <0> -0.0227 14 C11 -7.0152 -5.1534 -1.2669 C.ar 1 <0> -0.1978 15 C12 -5.8595 -5.9223 -1.4374 C.ar 1 <0> -0.0426 16 C13 -4.6303 -5.3950 -1.1120 C.ar 1 <0> -0.1569 17 C14 -8.3339 -5.7122 -1.6190 C.2 1 <0> 0.4433 18 O4 -9.2622 -4.9681 -1.8701 O.2 1 <0> -0.4461 19 C15 -8.5270 -7.1760 -1.6667 C.ar 1 <0> -0.1549 20 C16 -7.6759 -8.0195 -0.9484 C.ar 1 <0> -0.0692 21 C17 -7.8616 -9.3847 -0.9966 C.ar 1 <0> -0.1207 22 C18 -8.8895 -9.9205 -1.7553 C.ar 1 <0> -0.0087 23 C19 -9.7369 -9.0894 -2.4698 C.ar 1 <0> -0.1195 24 C20 -9.5649 -7.7222 -2.4256 C.ar 1 <0> -0.0504 25 Cl1 -9.1164 -11.6407 -1.8113 Cl 1 <0> -0.0589 26 H1 -5.8211 2.7121 -1.0070 H 1 <0> 0.0807 27 H2 -6.1125 1.5904 0.3440 H 1 <0> 0.0651 28 H3 -4.6151 2.5512 0.2922 H 1 <0> 0.0698 29 H4 -5.3976 0.3665 -1.6906 H 1 <0> 0.0847 30 H5 -4.0623 2.1936 -2.7040 H 1 <0> 0.0770 31 H6 -2.8562 2.0328 -1.4049 H 1 <0> 0.0682 32 H7 -3.1006 0.7026 -2.5620 H 1 <0> 0.0609 33 H8 -1.8493 -0.8859 1.0461 H 1 <0> 0.0954 34 H9 -1.4312 -2.5862 1.3661 H 1 <0> 0.0879 35 H10 -1.2866 -1.9291 -0.2818 H 1 <0> 0.0755 36 H11 -5.0808 -2.8016 1.4750 H 1 <0> 0.0837 37 H12 -3.5580 -3.0055 2.3739 H 1 <0> 0.0896 38 H13 -4.2033 -1.3738 2.0747 H 1 <0> 0.0917 39 H14 -5.6073 -2.3320 -0.0425 H 1 <0> 0.1287 40 H15 -7.8068 -3.2562 -0.6276 H 1 <0> 0.1348 41 H16 -5.9310 -6.9268 -1.8276 H 1 <0> 0.1435 42 H17 -3.7369 -5.9866 -1.2471 H 1 <0> 0.1412 43 H18 -6.8740 -7.6029 -0.3569 H 1 <0> 0.1464 44 H19 -7.2041 -10.0379 -0.4421 H 1 <0> 0.1425 45 H20 -10.5364 -9.5132 -3.0594 H 1 <0> 0.1421 46 H21 -10.2286 -7.0751 -2.9798 H 1 <0> 0.1433 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 4 1 7 2 29 1 8 3 30 1 9 3 31 1 10 3 32 1 11 4 5 1 12 5 6 2 13 5 7 1 14 7 8 1 15 7 9 1 16 7 10 1 17 8 33 1 18 8 34 1 19 8 35 1 20 9 36 1 21 9 37 1 22 9 38 1 23 10 11 1 24 11 16 ar 25 11 12 ar 26 12 13 ar 27 12 39 1 28 13 14 ar 29 13 40 1 30 14 15 ar 31 14 17 1 32 15 16 ar 33 15 41 1 34 16 42 1 35 17 18 2 36 17 19 1 37 19 24 ar 38 19 20 ar 39 20 21 ar 40 20 43 1 41 21 22 ar 42 21 44 1 43 22 23 ar 44 22 25 1 45 23 24 ar 46 23 45 1 47 24 46 1 @MOLECULE ZINC02169824 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0231 1.8491 0.0122 C.3 1 <0> -0.0626 2 C2 1.4546 2.1471 -0.0003 C.3 1 <0> 0.0965 3 H1 1.8020 2.0032 -1.0234 H 1 <0> 0.0743 4 C3 2.1871 1.0642 0.8507 C.3 1 <0> 0.1006 5 H2 1.8101 1.0799 1.8733 H 1 <0> 0.0961 6 C4 1.8453 -0.2697 0.1907 C.3 1 <0> -0.0184 7 H3 2.3512 -0.3831 -0.7681 H 1 <0> 0.1128 8 S1 0.0021 -0.0041 0.0020 S.3 1 <0> -0.2596 9 C5 2.1425 -1.4486 1.1196 C.3 1 <0> -0.1024 10 C6 1.9022 -2.7610 0.3709 C.3 1 <0> -0.1201 11 C7 2.1994 -3.9399 1.2997 C.3 1 <0> -0.0919 12 C8 1.9592 -5.2524 0.5510 C.3 1 <0> -0.1837 13 C9 2.2519 -6.4135 1.4659 C.2 1 <0> 0.4874 14 O1 2.6187 -6.2102 2.6107 O.co2 1 <0> -0.6999 15 O2 2.1220 -7.5563 1.0613 O.co2 1 <0> -0.7090 16 N1 3.5273 1.6041 0.8118 N.am 1 <0> -0.7312 17 C10 3.3722 2.9616 0.7750 C.2 1 <0> 0.7111 18 O3 4.2749 3.7487 0.9846 O.2 1 <0> -0.5611 19 N2 2.0930 3.3310 0.4940 N.am 1 <0> -0.7273 20 H4 -0.4944 2.2317 0.9175 H 1 <0> 0.1049 21 H5 -0.5116 2.2414 -0.8798 H 1 <0> 0.1124 22 H6 3.1815 -1.4012 1.4457 H 1 <0> 0.0799 23 H7 1.4864 -1.4007 1.9887 H 1 <0> 0.0804 24 H8 0.8632 -2.8084 0.0448 H 1 <0> 0.0610 25 H9 2.5583 -2.8089 -0.4982 H 1 <0> 0.0579 26 H10 3.2384 -3.8926 1.6258 H 1 <0> 0.0586 27 H11 1.5433 -3.8921 2.1688 H 1 <0> 0.0597 28 H12 0.9202 -5.2997 0.2249 H 1 <0> 0.0551 29 H13 2.6153 -5.3002 -0.3181 H 1 <0> 0.0544 30 H14 4.3608 1.1079 0.8120 H 1 <0> 0.4336 31 H15 1.7016 4.2121 0.6007 H 1 <0> 0.4304 @BOND 1 1 8 1 2 1 2 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 19 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 7 1 12 6 8 1 13 6 9 1 14 9 10 1 15 9 22 1 16 9 23 1 17 10 11 1 18 10 24 1 19 10 25 1 20 11 12 1 21 11 26 1 22 11 27 1 23 12 13 1 24 12 28 1 25 12 29 1 26 13 14 2 27 13 15 1 28 16 17 am 29 16 30 1 30 17 18 2 31 17 19 am 32 19 31 1 @MOLECULE ZINC02040148 29 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1905 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0102 3 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.5061 4 C3 0.7096 -1.9467 -1.2147 C.3 1 <0> -0.0426 5 C4 1.4257 -2.4401 -2.4735 C.3 1 <0> 0.1354 6 H1 2.4483 -2.0628 -2.4812 H 1 <0> 0.1325 7 C5 1.4462 -3.9469 -2.4818 C.ar 1 <0> -0.1263 8 C6 0.3675 -4.6497 -2.9867 C.ar 1 <0> -0.1175 9 C7 0.3832 -6.0320 -2.9957 C.ar 1 <0> -0.0922 10 C8 1.4770 -6.7149 -2.4996 C.ar 1 <0> -0.1271 11 C9 2.5602 -6.0123 -1.9925 C.ar 1 <0> 0.1181 12 C10 2.5446 -4.6248 -1.9902 C.ar 1 <0> -0.1311 13 O1 3.6373 -6.6817 -1.5040 O.3 1 <0> -0.4966 14 O2 0.7346 -1.9667 -3.6312 O.3 1 <0> -0.5472 15 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0816 16 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0816 17 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.1079 18 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.1313 19 H6 -1.0205 -0.3814 0.0098 H 1 <0> 0.1306 20 H7 0.2017 -0.1436 -2.0240 H 1 <0> 0.4316 21 H8 1.2368 -2.3077 -0.3316 H 1 <0> 0.1447 22 H9 -0.3130 -2.3239 -1.2069 H 1 <0> 0.1371 23 H10 -0.4887 -4.1177 -3.3744 H 1 <0> 0.1260 24 H11 -0.4604 -6.5786 -3.3906 H 1 <0> 0.1374 25 H12 1.4885 -7.7948 -2.5062 H 1 <0> 0.1388 26 H13 3.3888 -4.0755 -1.6003 H 1 <0> 0.1339 27 H14 4.3186 -6.8662 -2.1649 H 1 <0> 0.4009 28 H15 -0.1836 -2.2642 -3.6901 H 1 <0> 0.3889 29 H16 1.6363 -0.1286 -1.2138 H 1 <0> 0.4292 @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 29 1 11 4 5 1 12 4 21 1 13 4 22 1 14 5 6 1 15 5 7 1 16 5 14 1 17 7 12 ar 18 7 8 ar 19 8 9 ar 20 8 23 1 21 9 10 ar 22 9 24 1 23 10 11 ar 24 10 25 1 25 11 12 ar 26 11 13 1 27 12 26 1 28 13 27 1 29 14 28 1 @MOLECULE ZINC03978002 44 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1330 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0572 3 C3 -1.4161 -0.5373 0.0719 C.3 1 <0> -0.1011 4 C4 -2.0801 0.1031 1.3018 C.3 1 <0> -0.1161 5 C5 -1.2994 -0.1838 2.5776 C.3 1 <0> -0.0410 6 H1 -1.7286 0.4212 3.3762 H 1 <0> 0.0790 7 C6 -1.4454 -1.6298 2.9647 C.ar 1 <0> -0.0716 8 C7 -2.6822 -2.2315 2.7643 C.ar 1 <0> -0.1052 9 C8 -2.8847 -3.5520 3.1027 C.ar 1 <0> -0.1470 10 C9 -1.8442 -4.2895 3.6494 C.ar 1 <0> 0.1009 11 C10 -0.6117 -3.6911 3.8478 C.ar 1 <0> -0.1472 12 C11 -0.4102 -2.3617 3.5036 C.ar 1 <0> -0.0580 13 C12 0.9586 -1.7769 3.7353 C.3 1 <0> -0.0840 14 C13 0.8979 -0.2509 3.7321 C.3 1 <0> -0.1148 15 C14 0.1810 0.1850 2.4509 C.3 1 <0> -0.0737 16 H2 0.2897 1.2619 2.3219 H 1 <0> 0.0843 17 C15 0.7515 -0.5268 1.2570 C.3 1 <0> -0.0834 18 H3 0.6133 -1.6027 1.3634 H 1 <0> 0.0821 19 C16 2.2066 -0.1901 0.9113 C.3 1 <0> -0.1128 20 C17 2.3044 -0.5713 -0.5911 C.3 1 <0> -0.1566 21 C18 0.8629 -0.5026 -1.1540 C.3 1 <0> 0.1112 22 H4 0.5335 -1.4922 -1.4707 H 1 <0> 0.0556 23 O1 0.8017 0.4144 -2.2482 O.3 1 <0> -0.5598 24 O2 -2.0342 -5.5917 3.9888 O.3 1 <0> -0.5002 25 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0541 26 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0594 27 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0591 28 H8 -1.9616 -0.2615 -0.8306 H 1 <0> 0.0653 29 H9 -1.4003 -1.6217 0.1807 H 1 <0> 0.0627 30 H10 -2.1360 1.1816 1.1543 H 1 <0> 0.0720 31 H11 -3.0903 -0.2927 1.4067 H 1 <0> 0.0673 32 H12 -3.4929 -1.6583 2.3393 H 1 <0> 0.1281 33 H13 -3.8493 -4.0108 2.9433 H 1 <0> 0.1265 34 H14 0.1992 -4.2631 4.2739 H 1 <0> 0.1253 35 H15 1.3376 -2.1195 4.6981 H 1 <0> 0.0730 36 H16 1.6309 -2.1115 2.9453 H 1 <0> 0.0797 37 H17 0.3484 0.0957 4.6073 H 1 <0> 0.0675 38 H18 1.9090 0.1559 3.7458 H 1 <0> 0.0709 39 H19 2.4005 0.8732 1.0527 H 1 <0> 0.0708 40 H20 2.8935 -0.7910 1.5071 H 1 <0> 0.0653 41 H21 2.9451 0.1373 -1.1159 H 1 <0> 0.0725 42 H22 2.6991 -1.5819 -0.6957 H 1 <0> 0.0658 43 H23 1.3304 0.1495 -3.0134 H 1 <0> 0.3747 44 H24 -1.8389 -6.2162 3.2767 H 1 <0> 0.3895 @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 ZINC19850111 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1215 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0306 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> 0.0687 5 N1 1.4152 -1.8973 -0.7968 N.am 1 <0> -0.5062 6 C4 1.5639 -2.1961 0.6340 C.3 1 <0> 0.1057 7 H2 1.1313 -3.1348 0.9800 H 1 <0> 0.1539 8 S1 0.9226 -0.6800 1.4567 S.3 1 <0> -0.3002 9 C5 3.0673 -2.2015 0.4210 C.3 1 <0> 0.0800 10 H3 3.5574 -3.1223 0.7376 H 1 <0> 0.1367 11 C6 2.7129 -2.1678 -1.0358 C.2 1 <0> 0.4956 12 O1 3.3561 -2.3252 -2.0520 O.2 1 <0> -0.4370 13 N2 3.7428 -0.9941 0.9027 N.am 1 <0> -0.6871 14 C7 5.0446 -1.0426 1.2482 C.2 1 <0> 0.4899 15 O2 5.6569 -2.0859 1.1604 O.2 1 <0> -0.5349 16 C8 5.7395 0.1994 1.7437 C.3 1 <0> 0.1205 17 H4 5.4088 1.0583 1.1597 H 1 <0> 0.1149 18 C9 5.4011 0.4190 3.1957 C.ar 1 <0> -0.0836 19 C10 6.0656 -0.2959 4.1750 C.ar 1 <0> -0.0795 20 C11 5.7570 -0.0969 5.5067 C.ar 1 <0> -0.1447 21 C12 4.7795 0.8216 5.8612 C.ar 1 <0> 0.1074 22 C13 4.1145 1.5380 4.8767 C.ar 1 <0> -0.1395 23 C14 4.4305 1.3390 3.5467 C.ar 1 <0> -0.0848 24 O3 4.4737 1.0190 7.1706 O.3 1 <0> -0.4996 25 N3 7.1924 0.0387 1.5985 N.3 1 <0> -0.8126 26 C15 0.1332 -0.6267 -2.4112 C.2 1 <0> 0.5138 27 O4 0.1177 0.3290 -3.1682 O.co2 1 <0> -0.6851 28 O5 -0.4864 -1.6381 -2.6935 O.co2 1 <0> -0.6572 29 C16 -1.4126 -0.5802 -0.0861 C.3 1 <0> -0.1237 30 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0636 31 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0880 32 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0665 33 H8 3.2531 -0.1597 0.9729 H 1 <0> 0.4142 34 H9 6.8265 -1.0109 3.8986 H 1 <0> 0.1267 35 H10 6.2758 -0.6560 6.2712 H 1 <0> 0.1290 36 H11 3.3531 2.2536 5.1502 H 1 <0> 0.1315 37 H12 3.9161 1.8997 2.7802 H 1 <0> 0.1310 38 H13 4.9984 1.7102 7.5971 H 1 <0> 0.3896 39 H14 7.5238 -0.7517 2.1310 H 1 <0> 0.3505 40 H15 7.4515 -0.0456 0.6269 H 1 <0> 0.3515 41 H16 -1.8843 -0.2455 -1.0100 H 1 <0> 0.0789 42 H17 -1.3627 -1.6690 -0.0774 H 1 <0> 0.0694 43 H18 -1.9986 -0.2365 0.7662 H 1 <0> 0.0582 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 3 1 7 2 29 1 8 3 4 1 9 3 5 1 10 3 26 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 33 1 22 14 15 2 23 14 16 1 24 16 17 1 25 16 18 1 26 16 25 1 27 18 23 ar 28 18 19 ar 29 19 20 ar 30 19 34 1 31 20 21 ar 32 20 35 1 33 21 22 ar 34 21 24 1 35 22 23 ar 36 22 36 1 37 23 37 1 38 24 38 1 39 25 39 1 40 25 40 1 41 26 27 2 42 26 28 1 43 29 41 1 44 29 42 1 45 29 43 1 @MOLECULE ZINC04212854 56 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.2468 1.0399 1.0747 C.3 1 <0> -0.1468 2 C2 0.9870 -0.4464 0.8213 C.3 1 <0> -0.0873 3 H1 1.7806 -0.8643 0.2019 H 1 <0> 0.0884 4 C3 -0.3884 -0.6361 0.1252 C.3 1 <0> -0.1078 5 C4 -1.3298 -0.9260 1.2994 C.3 1 <0> -0.0830 6 H2 -1.5492 -0.0082 1.8451 H 1 <0> 0.0847 7 C5 -2.6162 -1.6521 0.9507 C.3 1 <0> -0.1002 8 H3 -2.3837 -2.6000 0.4654 H 1 <0> 0.1137 9 C6 -3.4635 -0.7873 0.0151 C.3 1 <0> -0.1154 10 C7 -4.7423 -1.5398 -0.3661 C.3 1 <0> -0.0953 11 C8 -5.4519 -1.9426 0.9130 C.2 1 <0> -0.0292 12 C9 -6.7339 -1.6382 1.0599 C.2 1 <0> -0.2210 13 C10 -7.4504 -1.9944 2.2943 C.2 1 <0> 0.4075 14 O1 -8.6365 -1.7517 2.4175 O.2 1 <0> -0.4561 15 C11 -6.6999 -2.6519 3.3775 C.2 1 <0> -0.2088 16 C12 -5.4221 -2.9522 3.2064 C.2 1 <0> -0.0695 17 C13 -4.6604 -2.6748 1.9560 C.3 1 <0> -0.0314 18 C14 -3.3689 -1.9132 2.2652 C.3 1 <0> 0.1610 19 C15 -2.5184 -2.7040 3.2545 C.3 1 <0> 0.0912 20 H4 -3.0544 -2.7832 4.2003 H 1 <0> 0.0716 21 C16 -1.1604 -2.0284 3.5029 C.3 1 <0> -0.1389 22 C17 -0.4656 -1.8794 2.1676 C.3 1 <0> -0.0487 23 C18 0.9058 -1.2089 2.1672 C.3 1 <0> -0.1208 24 H5 0.9859 -0.5120 3.0015 H 1 <0> 0.0994 25 C19 1.9956 -2.2467 2.2460 C.2 1 <0> 0.3625 26 O2 2.4842 -2.6873 1.2333 O.2 1 <0> -0.4227 27 C20 2.4759 -2.7347 3.5885 C.3 1 <0> 0.0249 28 O3 3.5049 -3.7084 3.4012 O.3 1 <0> -0.5541 29 C21 -0.3754 -3.2521 1.4979 C.3 1 <0> -0.1682 30 O4 -2.2963 -4.0160 2.7336 O.3 1 <0> -0.5394 31 F1 -3.7079 -0.6895 2.8525 F 1 <0> -0.1932 32 C22 -4.2321 -4.0176 1.3608 C.3 1 <0> -0.1360 33 H6 2.1956 1.1589 1.5979 H 1 <0> 0.0543 34 H7 1.2881 1.5690 0.1226 H 1 <0> 0.0604 35 H8 0.4419 1.4508 1.6841 H 1 <0> 0.0574 36 H9 -0.6873 0.2751 -0.3929 H 1 <0> 0.0726 37 H10 -0.3590 -1.4806 -0.5632 H 1 <0> 0.0730 38 H11 -3.7264 0.1425 0.5195 H 1 <0> 0.0738 39 H12 -2.8931 -0.5617 -0.8860 H 1 <0> 0.0817 40 H13 -5.3889 -0.8909 -0.9569 H 1 <0> 0.0844 41 H14 -4.4880 -2.4297 -0.9418 H 1 <0> 0.0880 42 H15 -7.2564 -1.1241 0.2668 H 1 <0> 0.1389 43 H16 -7.1910 -2.8883 4.3099 H 1 <0> 0.1407 44 H17 -4.8994 -3.4275 4.0233 H 1 <0> 0.1269 45 H18 -1.3112 -1.0420 3.9417 H 1 <0> 0.0828 46 H19 -0.5560 -2.6437 4.1693 H 1 <0> 0.0762 47 H20 2.8702 -1.8948 4.1606 H 1 <0> 0.0790 48 H21 1.6440 -3.1848 4.1303 H 1 <0> 0.0776 49 H22 3.8618 -4.0670 4.2253 H 1 <0> 0.3850 50 H23 0.2630 -3.1854 0.6170 H 1 <0> 0.0563 51 H24 0.0473 -3.9715 2.1993 H 1 <0> 0.0495 52 H25 -1.3723 -3.5774 1.2004 H 1 <0> 0.1045 53 H26 -1.7616 -4.5817 3.3074 H 1 <0> 0.3769 54 H27 -3.3774 -3.8666 0.7014 H 1 <0> 0.0780 55 H28 -3.9548 -4.6994 2.1647 H 1 <0> 0.0971 56 H29 -5.0589 -4.4433 0.7923 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 23 1 7 2 4 1 8 4 5 1 9 4 36 1 10 4 37 1 11 5 6 1 12 5 22 1 13 5 7 1 14 7 8 1 15 7 18 1 16 7 9 1 17 9 10 1 18 9 38 1 19 9 39 1 20 10 11 1 21 10 40 1 22 10 41 1 23 11 17 1 24 11 12 2 25 12 13 1 26 12 42 1 27 13 14 2 28 13 15 1 29 15 16 2 30 15 43 1 31 16 17 1 32 16 44 1 33 17 18 1 34 17 32 1 35 18 19 1 36 18 31 1 37 19 20 1 38 19 21 1 39 19 30 1 40 21 22 1 41 21 45 1 42 21 46 1 43 22 23 1 44 22 29 1 45 23 24 1 46 23 25 1 47 25 26 2 48 25 27 1 49 27 28 1 50 27 47 1 51 27 48 1 52 28 49 1 53 29 50 1 54 29 51 1 55 29 52 1 56 30 53 1 57 32 54 1 58 32 55 1 59 32 56 1 @MOLECULE ZINC00073711 21 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3751 0.0096 C.ar 1 <0> -0.0968 2 C2 1.1697 2.0946 0.0021 C.ar 1 <0> -0.1262 3 C3 2.3748 1.4511 -0.0128 C.ar 1 <0> -0.0616 4 C4 2.4185 0.0534 -0.0208 C.ar 1 <0> 0.0492 5 C5 1.2164 -0.6755 -0.0132 C.ar 1 <0> 0.0526 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1123 7 N1 1.5740 -2.0108 -0.0243 N.pl3 1 <0> -0.5824 8 H1 0.9688 -2.7688 -0.0230 H 1 <0> 0.4294 9 C7 2.9424 -2.0632 -0.0379 C.2 1 <0> 0.3550 10 N2 3.4327 -0.8465 -0.0358 N.2 1 <0> -0.4751 11 C8 3.7450 -3.3026 -0.0523 C.2 1 <0> 0.1049 12 C9 5.1175 -3.2762 -0.0602 C.2 1 <0> -0.1624 13 S1 5.4801 -5.0243 -0.0753 S.3 1 <0> 0.1452 14 C10 3.8969 -5.5940 -0.0701 C.2 1 <0> 0.0359 15 N3 3.1788 -4.5033 -0.0527 N.2 1 <0> -0.5137 16 H2 -0.9612 1.8986 0.0260 H 1 <0> 0.1327 17 H3 1.1403 3.1741 0.0079 H 1 <0> 0.1322 18 H4 3.2922 2.0209 -0.0189 H 1 <0> 0.1318 19 H5 -0.9244 -0.5590 0.0083 H 1 <0> 0.1250 20 H6 5.7912 -2.4321 -0.0582 H 1 <0> 0.2109 21 H7 3.5556 -6.6186 -0.0760 H 1 <0> 0.2257 @BOND 1 1 6 ar 2 1 2 ar 3 1 16 1 4 2 3 ar 5 2 17 1 6 3 4 ar 7 3 18 1 8 4 10 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 19 1 13 7 8 1 14 7 9 1 15 9 10 2 16 9 11 1 17 11 15 1 18 11 12 2 19 12 13 1 20 12 20 1 21 13 14 1 22 14 15 2 23 14 21 1 @MOLECULE ZINC04212938 67 70 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4769 1.5669 0.6065 C.3 1 <0> -0.1622 2 C2 -0.5921 0.0459 0.4870 C.3 1 <0> -0.0906 3 H1 -1.6377 -0.2558 0.5486 H 1 <0> 0.0914 4 C3 0.0221 -0.4312 -0.8574 C.3 1 <0> -0.1122 5 C4 0.6866 -1.7594 -0.4787 C.3 1 <0> -0.0830 6 H2 -0.0657 -2.5389 -0.3581 H 1 <0> 0.0918 7 C5 1.7921 -2.2324 -1.4048 C.3 1 <0> -0.0967 8 H3 2.5714 -1.4728 -1.4654 H 1 <0> 0.1193 9 C6 1.2223 -2.4999 -2.7994 C.3 1 <0> -0.1413 10 C7 2.3480 -2.9390 -3.7411 C.3 1 <0> 0.1261 11 H4 3.0604 -2.1239 -3.8684 H 1 <0> 0.1079 12 C8 3.0440 -4.1352 -3.1193 C.2 1 <0> -0.0776 13 C9 3.2112 -5.2310 -3.8465 C.2 1 <0> -0.1934 14 C10 3.8633 -6.4178 -3.2716 C.2 1 <0> 0.4078 15 O1 4.0538 -7.4117 -3.9473 O.2 1 <0> -0.4467 16 C11 4.2809 -6.3754 -1.8600 C.2 1 <0> -0.2058 17 C12 4.1099 -5.2683 -1.1547 C.2 1 <0> -0.0680 18 C13 3.5149 -4.0156 -1.7000 C.3 1 <0> -0.0245 19 C14 2.3722 -3.5244 -0.8076 C.3 1 <0> 0.1585 20 C15 2.8747 -3.3111 0.6171 C.3 1 <0> 0.0919 21 H5 3.1884 -4.2696 1.0307 H 1 <0> 0.0768 22 C16 1.7860 -2.7082 1.5190 C.3 1 <0> -0.1342 23 C17 1.3296 -1.4102 0.8904 C.3 1 <0> -0.0407 24 C18 0.2260 -0.6391 1.6099 C.3 1 <0> 0.1008 25 C19 0.8243 0.3969 2.5263 C.2 1 <0> 0.3546 26 O2 1.5076 1.2827 2.0716 O.2 1 <0> -0.3936 27 C20 0.5699 0.3275 4.0100 C.3 1 <0> 0.0096 28 O3 1.1803 1.4494 4.6509 O.3 1 <0> -0.3330 29 C21 1.0459 1.5375 5.9836 C.2 1 <0> 0.4598 30 O4 0.4303 0.6901 6.5860 O.2 1 <0> -0.5111 31 C22 1.6627 2.6933 6.7284 C.3 1 <0> -0.1458 32 O5 -0.6042 -1.5362 2.3504 O.3 1 <0> -0.3318 33 C23 -1.7436 -1.0366 2.8542 C.2 1 <0> 0.4528 34 O6 -2.0284 0.1230 2.6700 O.2 1 <0> -0.4980 35 C24 -2.6677 -1.9222 3.6497 C.3 1 <0> -0.1512 36 C25 2.5456 -0.5064 0.6770 C.3 1 <0> -0.1698 37 O7 3.9966 -2.4266 0.5881 O.3 1 <0> -0.5412 38 F1 1.3773 -4.5076 -0.7832 F 1 <0> -0.1893 39 C26 4.5900 -2.9280 -1.6543 C.3 1 <0> -0.1389 40 F2 1.8123 -3.2962 -4.9832 F 1 <0> -0.1964 41 H6 0.5705 1.8590 0.5313 H 1 <0> 0.0846 42 H7 -1.0442 2.0384 -0.1960 H 1 <0> 0.0611 43 H8 -0.8751 1.8868 1.5694 H 1 <0> 0.0622 44 H9 -0.7572 -0.5886 -1.6031 H 1 <0> 0.0789 45 H10 0.7634 0.2822 -1.2174 H 1 <0> 0.0824 46 H11 0.4715 -3.2878 -2.7394 H 1 <0> 0.0883 47 H12 0.7621 -1.5897 -3.1838 H 1 <0> 0.0947 48 H13 2.8655 -5.2527 -4.8695 H 1 <0> 0.1482 49 H14 4.7255 -7.2460 -1.4010 H 1 <0> 0.1440 50 H15 4.4205 -5.2734 -0.1204 H 1 <0> 0.1313 51 H16 0.9396 -3.3917 1.5869 H 1 <0> 0.0917 52 H17 2.1909 -2.5172 2.5128 H 1 <0> 0.0787 53 H18 -0.5040 0.3430 4.1957 H 1 <0> 0.1010 54 H19 0.9943 -0.5939 4.4087 H 1 <0> 0.1016 55 H20 2.1731 3.3491 6.0231 H 1 <0> 0.0943 56 H21 0.8814 3.2518 7.2439 H 1 <0> 0.1088 57 H22 2.3797 2.3148 7.4569 H 1 <0> 0.1088 58 H23 -2.2470 -2.9260 3.7093 H 1 <0> 0.0948 59 H24 -2.7837 -1.5166 4.6548 H 1 <0> 0.1094 60 H25 -3.6408 -1.9645 3.1605 H 1 <0> 0.1102 61 H26 2.2123 0.4834 0.3649 H 1 <0> 0.0737 62 H27 3.1052 -0.4243 1.6087 H 1 <0> 0.0548 63 H28 3.1854 -0.9344 -0.0947 H 1 <0> 0.1093 64 H29 4.3738 -2.2411 1.4590 H 1 <0> 0.3799 65 H30 4.1143 -1.9476 -1.6305 H 1 <0> 0.0792 66 H31 5.2002 -3.0576 -0.7604 H 1 <0> 0.0990 67 H32 5.2216 -3.0040 -2.5394 H 1 <0> 0.0570 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 2 24 1 7 2 4 1 8 4 5 1 9 4 44 1 10 4 45 1 11 5 6 1 12 5 23 1 13 5 7 1 14 7 8 1 15 7 19 1 16 7 9 1 17 9 10 1 18 9 46 1 19 9 47 1 20 10 11 1 21 10 12 1 22 10 40 1 23 12 18 1 24 12 13 2 25 13 14 1 26 13 48 1 27 14 15 2 28 14 16 1 29 16 17 2 30 16 49 1 31 17 18 1 32 17 50 1 33 18 19 1 34 18 39 1 35 19 20 1 36 19 38 1 37 20 21 1 38 20 22 1 39 20 37 1 40 22 23 1 41 22 51 1 42 22 52 1 43 23 24 1 44 23 36 1 45 24 25 1 46 24 32 1 47 25 26 2 48 25 27 1 49 27 28 1 50 27 53 1 51 27 54 1 52 28 29 1 53 29 30 2 54 29 31 1 55 31 55 1 56 31 56 1 57 31 57 1 58 32 33 1 59 33 34 2 60 33 35 1 61 35 58 1 62 35 59 1 63 35 60 1 64 36 61 1 65 36 62 1 66 36 63 1 67 37 64 1 68 39 65 1 69 39 66 1 70 39 67 1 @MOLECULE ZINC04212945 70 73 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 4.0442 2.7438 1.0506 C.3 1 <0> -0.1538 2 C2 3.7331 1.2887 0.6946 C.3 1 <0> -0.1152 3 C3 3.7383 0.4399 1.9675 C.3 1 <0> -0.1153 4 C4 3.4319 -0.9934 1.6168 C.2 1 <0> 0.4515 5 O1 3.2300 -1.3040 0.4667 O.2 1 <0> -0.4912 6 O2 3.3832 -1.9248 2.5821 O.3 1 <0> -0.3320 7 C5 2.9825 -3.2406 2.1943 C.3 1 <0> 0.0986 8 C6 1.5681 -3.2069 1.5634 C.3 1 <0> -0.1292 9 C7 0.6469 -4.0242 2.5097 C.3 1 <0> -0.1143 10 C8 1.3776 -3.9429 3.8545 C.3 1 <0> -0.0824 11 H1 1.2386 -2.9591 4.3027 H 1 <0> 0.0939 12 C9 2.8555 -4.1375 3.4215 C.3 1 <0> -0.0427 13 C10 3.7222 -3.7790 4.6133 C.3 1 <0> -0.1337 14 C11 3.4229 -4.8058 5.7171 C.3 1 <0> 0.0903 15 H2 4.0062 -4.5554 6.6033 H 1 <0> 0.0779 16 C12 1.9422 -4.8225 6.0843 C.3 1 <0> 0.1557 17 C13 1.0391 -5.0313 4.8568 C.3 1 <0> -0.0970 18 H3 1.2450 -6.0092 4.4215 H 1 <0> 0.1170 19 C14 -0.4325 -4.9255 5.2619 C.3 1 <0> -0.1403 20 C15 -0.7798 -6.0489 6.2438 C.3 1 <0> 0.1255 21 H4 -0.6831 -7.0145 5.7474 H 1 <0> 0.1075 22 C16 0.1880 -5.9733 7.4097 C.2 1 <0> -0.0814 23 C17 -0.2937 -5.9513 8.6446 C.2 1 <0> -0.1933 24 C18 0.6127 -5.8576 9.7996 C.2 1 <0> 0.4079 25 O3 0.1771 -5.8767 10.9356 O.2 1 <0> -0.4463 26 C19 2.0593 -5.7407 9.5496 C.2 1 <0> -0.2030 27 C20 2.5186 -5.7718 8.3084 C.2 1 <0> -0.0719 28 C21 1.6824 -5.9476 7.0903 C.3 1 <0> -0.0191 29 C22 2.0784 -7.2676 6.4257 C.3 1 <0> -0.1383 30 F1 -2.0902 -5.8844 6.7053 F 1 <0> -0.1966 31 F2 1.5980 -3.5973 6.6652 F 1 <0> -0.1879 32 O4 3.8035 -6.1053 5.2607 O.3 1 <0> -0.5412 33 C23 3.0919 -5.5961 3.0244 C.3 1 <0> -0.1696 34 C24 3.9762 -3.8230 1.2225 C.2 1 <0> 0.3592 35 O5 3.6070 -4.5981 0.3732 O.2 1 <0> -0.4001 36 C25 5.4305 -3.4382 1.3104 C.3 1 <0> 0.0209 37 O6 6.1454 -4.0254 0.2213 O.3 1 <0> -0.3330 38 C26 7.4629 -3.7781 0.1532 C.2 1 <0> 0.4602 39 O7 7.9918 -3.0860 0.9905 O.2 1 <0> -0.5109 40 C27 8.2825 -4.3638 -0.9677 C.3 1 <0> -0.1463 41 H5 5.0257 2.8008 1.5213 H 1 <0> 0.0579 42 H6 4.0405 3.3485 0.1437 H 1 <0> 0.0627 43 H7 3.2881 3.1187 1.7404 H 1 <0> 0.0583 44 H8 2.7516 1.2317 0.2239 H 1 <0> 0.0731 45 H9 4.4892 0.9138 0.0047 H 1 <0> 0.0714 46 H10 4.7198 0.4969 2.4382 H 1 <0> 0.1086 47 H11 2.9822 0.8148 2.6573 H 1 <0> 0.1105 48 H12 1.2142 -2.1784 1.4931 H 1 <0> 0.0806 49 H13 1.5887 -3.6644 0.5743 H 1 <0> 0.0957 50 H14 -0.3396 -3.5656 2.5784 H 1 <0> 0.0799 51 H15 0.5700 -5.0585 2.1745 H 1 <0> 0.0803 52 H16 4.7750 -3.8290 4.3352 H 1 <0> 0.0789 53 H17 3.4768 -2.7761 4.9626 H 1 <0> 0.0952 54 H18 -0.6093 -3.9608 5.7373 H 1 <0> 0.0894 55 H19 -1.0599 -5.0124 4.3748 H 1 <0> 0.0945 56 H20 -1.3606 -6.0021 8.8041 H 1 <0> 0.1484 57 H21 2.7441 -5.6294 10.3773 H 1 <0> 0.1445 58 H22 3.5841 -5.6764 8.1598 H 1 <0> 0.1287 59 H23 3.1624 -7.3783 6.4550 H 1 <0> 0.1049 60 H24 1.6139 -8.0968 6.9594 H 1 <0> 0.0583 61 H25 1.7410 -7.2681 5.3893 H 1 <0> 0.0749 62 H26 4.7411 -6.1851 5.0380 H 1 <0> 0.3803 63 H27 4.1610 -5.7713 2.9046 H 1 <0> 0.0555 64 H28 2.7011 -6.2522 3.8021 H 1 <0> 0.1159 65 H29 2.5820 -5.8037 2.0837 H 1 <0> 0.0624 66 H30 5.5228 -2.3531 1.2627 H 1 <0> 0.0934 67 H31 5.8450 -3.7970 2.2526 H 1 <0> 0.1031 68 H32 7.6380 -4.9541 -1.6190 H 1 <0> 0.0945 69 H33 8.7401 -3.5585 -1.5424 H 1 <0> 0.1089 70 H34 9.0622 -5.0023 -0.5525 H 1 <0> 0.1092 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 2 44 1 7 2 45 1 8 3 4 1 9 3 46 1 10 3 47 1 11 4 5 2 12 4 6 1 13 6 7 1 14 7 12 1 15 7 8 1 16 7 34 1 17 8 9 1 18 8 48 1 19 8 49 1 20 9 10 1 21 9 50 1 22 9 51 1 23 10 11 1 24 10 17 1 25 10 12 1 26 12 13 1 27 12 33 1 28 13 14 1 29 13 52 1 30 13 53 1 31 14 15 1 32 14 16 1 33 14 32 1 34 16 28 1 35 16 17 1 36 16 31 1 37 17 18 1 38 17 19 1 39 19 20 1 40 19 54 1 41 19 55 1 42 20 21 1 43 20 22 1 44 20 30 1 45 22 28 1 46 22 23 2 47 23 24 1 48 23 56 1 49 24 25 2 50 24 26 1 51 26 27 2 52 26 57 1 53 27 28 1 54 27 58 1 55 28 29 1 56 29 59 1 57 29 60 1 58 29 61 1 59 32 62 1 60 33 63 1 61 33 64 1 62 33 65 1 63 34 35 2 64 34 36 1 65 36 37 1 66 36 66 1 67 36 67 1 68 37 38 1 69 38 39 2 70 38 40 1 71 40 68 1 72 40 69 1 73 40 70 1 @MOLECULE ZINC19166991 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1082 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1149 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1108 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.1054 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1139 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1155 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.0701 8 C8 4.1714 -0.9633 1.3989 C.3 1 <0> 0.0158 9 N1 5.4533 -1.6804 1.3819 N.3 1 <0> -0.4911 10 N2 5.9223 -1.9415 2.7332 N.4 1 <0> -0.4992 11 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1285 12 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1285 13 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1246 14 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1216 15 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1278 16 H6 3.5884 -1.6586 -0.5549 H 1 <0> 0.0857 17 H7 4.4573 -0.1052 -0.5563 H 1 <0> 0.0967 18 H8 4.2941 -0.0118 1.9163 H 1 <0> 0.1111 19 H9 3.4252 -1.5652 1.9176 H 1 <0> 0.0767 20 H10 5.3819 -2.5362 0.8522 H 1 <0> 0.3977 21 H11 6.0472 -1.0670 3.2207 H 1 <0> 0.4512 22 H12 5.2428 -2.5050 3.2220 H 1 <0> 0.4121 23 H13 6.8022 -2.4338 2.6946 H 1 <0> 0.4510 @BOND 1 1 6 ar 2 1 2 ar 3 1 11 1 4 2 3 ar 5 2 12 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 14 1 12 6 15 1 13 7 8 1 14 7 16 1 15 7 17 1 16 8 9 1 17 8 18 1 18 8 19 1 19 9 10 1 20 9 20 1 21 10 21 1 22 10 22 1 23 10 23 1 @MOLECULE ZINC09211296 28 30 0 0 0 SMALL USER_CHARGES hydroxymethyl-imino-BLAHol @ATOM 1 C1 0.4735 -2.7071 0.1699 C.2 1 <0> -0.2527 2 C2 1.4392 -1.8350 0.5173 C.2 1 <0> 0.2176 3 N1 1.2006 -0.4905 0.4230 N.pl3 1 <0> -0.5275 4 C3 0.0021 -0.0041 0.0020 C.2 1 <0> 0.6231 5 N2 -0.9683 -0.8260 -0.3529 N.2 1 <0> -0.5513 6 C4 -0.8076 -2.1621 -0.2995 C.cat 1 <0> 0.5317 7 N3 -1.7862 -2.9695 -0.6628 N.pl3 1 <0> -0.7475 8 O1 -0.0163 1.3527 0.0095 O.3 1 <0> -0.2386 9 C5 1.3417 1.8198 -0.0010 C.3 1 <0> 0.0577 10 H1 1.6178 2.0929 -1.0302 H 1 <0> 0.1792 11 C6 2.0856 0.6576 0.7143 C.3 1 <0> 0.2526 12 H2 3.1413 0.4769 0.4634 H 1 <0> 0.1837 13 O2 2.0463 0.9290 2.1174 O.3 1 <0> -0.3491 14 C7 1.7053 2.2926 2.3663 C.3 1 <0> 0.0498 15 H3 0.7914 2.2790 2.9784 H 1 <0> 0.1132 16 C8 1.4893 2.9877 1.0120 C.3 1 <0> 0.0973 17 H4 0.6645 3.7155 1.0091 H 1 <0> 0.1211 18 O3 2.6224 3.7906 0.6749 O.3 1 <0> -0.5853 19 C9 2.8434 2.9799 3.1235 C.3 1 <0> 0.0781 20 O4 2.9603 2.4090 4.4283 O.3 1 <0> -0.5967 21 H5 0.6358 -3.7730 0.2339 H 1 <0> 0.1950 22 H6 2.3953 -2.1941 0.8684 H 1 <0> 0.2087 23 H7 -2.7420 -2.5525 -1.0130 H 1 <0> 0.4674 24 H8 2.8782 4.6665 1.2892 H 1 <0> 0.4423 25 H9 3.7865 2.8382 2.5754 H 1 <0> 0.0659 26 H10 2.6285 4.0551 3.2116 H 1 <0> 0.0636 27 H11 3.7293 2.7777 5.1231 H 1 <0> 0.4258 28 H12 -1.6461 -4.0595 -0.6155 H 1 <0> 0.4747 @BOND 1 1 6 1 2 1 2 2 3 1 21 1 4 2 3 1 5 2 22 1 6 3 11 1 7 3 4 1 8 4 5 2 9 4 8 1 10 5 6 1 11 6 7 2 12 7 23 1 13 7 28 1 14 8 9 1 15 9 10 1 16 9 16 1 17 9 11 1 18 11 12 1 19 11 13 1 20 13 14 1 21 14 15 1 22 14 16 1 23 14 19 1 24 16 17 1 25 16 18 1 26 18 24 1 27 19 20 1 28 19 25 1 29 19 26 1 30 20 27 1 @MOLECULE ZINC04676424 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0207 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2987 3 C2 -1.1997 -0.6372 0.0101 C.ar 1 <0> 0.1553 4 C3 -2.3874 0.0867 0.0195 C.ar 1 <0> -0.2504 5 C4 -3.5892 -0.5929 0.0270 C.ar 1 <0> 0.1406 6 N1 -3.6222 -1.9117 0.0259 N.ar 1 <0> -0.4807 7 C5 -2.5196 -2.6368 0.0171 C.ar 1 <0> 0.1580 8 C6 -1.2748 -2.0317 0.0033 C.ar 1 <0> 0.0203 9 O2 -0.1418 -2.7839 -0.0111 O.3 1 <0> -0.3098 10 C7 0.4104 -3.1495 1.2552 C.3 1 <0> 0.0286 11 C8 -2.6170 -4.1407 0.0163 C.3 1 <0> -0.4084 12 S1 -2.6684 -4.7423 -1.6943 S.o 1 <0> 1.4198 13 O3 -1.4032 -4.5358 -2.3073 O.2 1 <0> -0.8094 14 C9 -2.7805 -6.4928 -1.5273 C.2 1 <0> -0.0696 15 N2 -1.7166 -7.3392 -1.4561 N.pl3 1 <0> -0.5672 16 H1 -0.7799 -7.0893 -1.4876 H 1 <0> 0.4299 17 C10 -2.2181 -8.6193 -1.3304 C.ar 1 <0> 0.0970 18 C11 -1.6399 -9.8761 -1.2166 C.ar 1 <0> -0.1426 19 C12 -2.4476 -10.9932 -1.1041 C.ar 1 <0> 0.1388 20 C13 -3.8337 -10.8615 -1.1048 C.ar 1 <0> -0.1949 21 C14 -4.4153 -9.6312 -1.2161 C.ar 1 <0> -0.0077 22 C15 -3.6171 -8.4897 -1.3307 C.ar 1 <0> 0.0124 23 N3 -3.8917 -7.1642 -1.4484 N.2 1 <0> -0.4029 24 O4 -1.8853 -12.2259 -0.9929 O.3 1 <0> -0.3174 25 C16 -2.7762 -13.3375 -0.8802 C.3 1 <0> 0.4133 26 F1 -3.5725 -13.1833 0.2597 F 1 <0> -0.1958 27 F2 -3.5926 -13.3977 -2.0147 F 1 <0> -0.1954 28 H2 1.0053 1.8021 0.0021 H 1 <0> 0.1073 29 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0625 30 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.0606 31 H5 -2.3698 1.1666 0.0212 H 1 <0> 0.1483 32 H6 -4.5152 -0.0371 0.0343 H 1 <0> 0.1718 33 H7 -0.3207 -3.7319 1.8158 H 1 <0> 0.0445 34 H8 1.3093 -3.7464 1.1009 H 1 <0> 0.0977 35 H9 0.6638 -2.2490 1.8147 H 1 <0> 0.0504 36 H10 -1.7486 -4.5613 0.5234 H 1 <0> 0.1093 37 H11 -3.5248 -4.4463 0.5364 H 1 <0> 0.1501 38 H12 -0.5650 -9.9811 -1.2162 H 1 <0> 0.1381 39 H13 -4.4546 -11.7408 -1.0167 H 1 <0> 0.1447 40 H14 -5.4914 -9.5402 -1.2151 H 1 <0> 0.1448 41 H15 -2.1993 -14.2587 -0.7985 H 1 <0> 0.1857 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 31 1 10 5 6 ar 11 5 32 1 12 6 7 ar 13 7 8 ar 14 7 11 1 15 8 9 1 16 9 10 1 17 10 33 1 18 10 34 1 19 10 35 1 20 11 12 1 21 11 36 1 22 11 37 1 23 12 13 2 24 12 14 1 25 14 23 2 26 14 15 1 27 15 16 1 28 15 17 1 29 17 22 ar 30 17 18 ar 31 18 19 ar 32 18 38 1 33 19 20 ar 34 19 24 1 35 20 21 ar 36 20 39 1 37 21 22 ar 38 21 40 1 39 22 23 1 40 24 25 1 41 25 26 1 42 25 27 1 43 25 41 1 @MOLECULE ZINC02033588 57 61 0 0 0 SMALL USER_CHARGES 3,5,7-trihydroxy-2-[8-(4-hydroxy-3-methoxy-phenyl)-9-(hydroxymethyl)-7,10-dioxabicyclo[4.4.0]deca-2,4,11-trien-4-yl]-chroman-4-one @ATOM 1 C1 6.8028 4.0795 9.0138 C.3 1 <0> 0.0222 2 O1 5.4817 4.2482 9.5317 O.3 1 <0> -0.3041 3 C2 4.4595 3.7377 8.7942 C.ar 1 <0> 0.1072 4 C3 4.7230 3.0846 7.6008 C.ar 1 <0> -0.1760 5 C4 3.6823 2.5709 6.8497 C.ar 1 <0> -0.0623 6 C5 2.3784 2.6978 7.2915 C.ar 1 <0> -0.1146 7 C6 2.1091 3.3440 8.4835 C.ar 1 <0> -0.1058 8 C7 3.1471 3.8658 9.2386 C.ar 1 <0> 0.0885 9 O2 2.8838 4.5022 10.4113 O.3 1 <0> -0.4845 10 C8 3.9702 1.8655 5.5495 C.3 1 <0> 0.1076 11 H1 4.9506 2.1638 5.1780 H 1 <0> 0.1019 12 C9 3.9393 0.3466 5.7667 C.3 1 <0> 0.0641 13 H2 4.7028 0.0626 6.4909 H 1 <0> 0.1377 14 O3 4.2026 -0.2913 4.5123 O.3 1 <0> -0.2864 15 C10 3.5252 0.1822 3.4309 C.ar 1 <0> 0.0643 16 C11 3.4524 -0.5903 2.2813 C.ar 1 <0> -0.1134 17 C12 2.7721 -0.1211 1.1737 C.ar 1 <0> -0.0852 18 C13 2.1629 1.1195 1.2080 C.ar 1 <0> -0.0851 19 C14 2.2352 1.8961 2.3488 C.ar 1 <0> -0.0741 20 C15 2.9107 1.4282 3.4662 C.ar 1 <0> 0.0469 21 O4 2.9661 2.2007 4.5855 O.3 1 <0> -0.2935 22 C16 1.4239 1.6284 -0.0028 C.3 1 <0> 0.1553 23 H3 1.4014 2.7180 0.0161 H 1 <0> 0.0996 24 C17 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0559 25 H4 0.0087 0.0861 0.0160 H 1 <0> 0.0938 26 C18 -0.6964 1.6005 -1.2460 C.2 1 <0> 0.3691 27 O5 -1.8484 1.9825 -1.2335 O.2 1 <0> -0.4137 28 C19 0.1063 1.6115 -2.4739 C.ar 1 <0> -0.2928 29 C20 -0.4975 1.8282 -3.7226 C.ar 1 <0> 0.2236 30 C21 0.2847 1.8487 -4.8633 C.ar 1 <0> -0.2176 31 C22 1.6574 1.6537 -4.7697 C.ar 1 <0> 0.2003 32 C23 2.2596 1.4340 -3.5376 C.ar 1 <0> -0.1979 33 C24 1.4957 1.4072 -2.3841 C.ar 1 <0> 0.2100 34 O6 2.0871 1.1854 -1.1867 O.3 1 <0> -0.2881 35 O7 2.4173 1.6785 -5.8934 O.3 1 <0> -0.4895 36 O8 -1.8378 2.0151 -3.8100 O.3 1 <0> -0.4752 37 O9 -0.7019 1.5565 1.1680 O.3 1 <0> -0.5329 38 C25 2.5603 -0.0733 6.2796 C.3 1 <0> 0.0481 39 O10 2.5639 -1.4737 6.5640 O.3 1 <0> -0.5611 40 H5 7.5216 4.5314 9.6974 H 1 <0> 0.1049 41 H6 7.0192 3.0163 8.9097 H 1 <0> 0.0574 42 H7 6.8753 4.5622 8.0392 H 1 <0> 0.0579 43 H8 5.7409 2.9805 7.2554 H 1 <0> 0.1379 44 H9 1.5685 2.2915 6.7039 H 1 <0> 0.1353 45 H10 1.0897 3.4418 8.8264 H 1 <0> 0.1425 46 H11 2.8789 3.9192 11.1827 H 1 <0> 0.3905 47 H12 3.9282 -1.5594 2.2515 H 1 <0> 0.1401 48 H13 2.7166 -0.7244 0.2796 H 1 <0> 0.1380 49 H14 1.7621 2.8667 2.3716 H 1 <0> 0.1403 50 H15 -0.1718 2.0162 -5.8276 H 1 <0> 0.1476 51 H16 3.3275 1.2831 -3.4796 H 1 <0> 0.1514 52 H17 2.5209 0.8156 -6.3173 H 1 <0> 0.4038 53 H18 -2.3418 1.1987 -3.9300 H 1 <0> 0.4008 54 H19 -1.6212 1.2622 1.2257 H 1 <0> 0.3948 55 H20 2.3262 0.4814 7.1882 H 1 <0> 0.0742 56 H21 1.8092 0.1412 5.5194 H 1 <0> 0.0561 57 H22 1.7196 -1.8102 6.8942 H 1 <0> 0.3843 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 43 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 44 1 14 7 8 ar 15 7 45 1 16 8 9 1 17 9 46 1 18 10 11 1 19 10 21 1 20 10 12 1 21 12 13 1 22 12 14 1 23 12 38 1 24 14 15 1 25 15 20 ar 26 15 16 ar 27 16 17 ar 28 16 47 1 29 17 18 ar 30 17 48 1 31 18 19 ar 32 18 22 1 33 19 20 ar 34 19 49 1 35 20 21 1 36 22 23 1 37 22 34 1 38 22 24 1 39 24 25 1 40 24 26 1 41 24 37 1 42 26 27 2 43 26 28 1 44 28 33 ar 45 28 29 ar 46 29 30 ar 47 29 36 1 48 30 31 ar 49 30 50 1 50 31 32 ar 51 31 35 1 52 32 33 ar 53 32 51 1 54 33 34 1 55 35 52 1 56 36 53 1 57 37 54 1 58 38 39 1 59 38 55 1 60 38 56 1 61 39 57 1 @MOLECULE ZINC02047403 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0158 1.3119 0.0093 C.ar 1 <0> 0.3646 2 N1 1.0888 2.0360 0.0026 N.ar 1 <0> -0.5917 3 C2 2.2875 1.4625 -0.0119 C.ar 1 <0> 0.5090 4 C3 2.3582 0.0588 -0.0202 C.ar 1 <0> -0.1100 5 C4 1.1547 -0.6659 -0.0126 C.ar 1 <0> 0.3155 6 N2 0.0021 -0.0041 0.0020 N.ar 1 <0> -0.5484 7 N3 1.5110 -1.9908 -0.0227 N.pl3 1 <0> -0.4696 8 C5 2.8729 -2.0476 -0.0358 C.2 1 <0> 0.2653 9 N4 3.3680 -0.8441 -0.0343 N.2 1 <0> -0.4607 10 C6 0.5956 -3.1347 -0.0195 C.3 1 <0> 0.3180 11 H1 -0.2963 -2.9126 -0.6053 H 1 <0> 0.1236 12 C7 0.2130 -3.5234 1.4313 C.3 1 <0> 0.0760 13 H2 1.0640 -3.4074 2.1024 H 1 <0> 0.0919 14 C8 -0.1695 -5.0156 1.2770 C.3 1 <0> 0.0467 15 H3 -1.2507 -5.1255 1.1924 H 1 <0> 0.0981 16 C9 0.5206 -5.4491 -0.0308 C.3 1 <0> 0.0535 17 H4 -0.2285 -5.7500 -0.7632 H 1 <0> 0.0969 18 O1 1.2553 -4.3151 -0.5254 O.3 1 <0> -0.3465 19 C10 1.4746 -6.6130 0.2454 C.3 1 <0> 0.0807 20 O2 2.0213 -7.0839 -0.9881 O.3 1 <0> -0.5652 21 O3 0.3243 -5.7754 2.3819 O.3 1 <0> -0.5500 22 O4 -0.9020 -2.7551 1.8879 O.3 1 <0> -0.5334 23 N5 3.4393 2.2295 -0.0193 N.pl3 1 <0> -0.8174 24 H5 -0.9693 1.8187 0.0257 H 1 <0> 0.2059 25 H6 3.4551 -2.9572 -0.0459 H 1 <0> 0.2233 26 H7 2.2819 -6.2747 0.8950 H 1 <0> 0.0658 27 H8 0.9300 -7.4212 0.7335 H 1 <0> 0.0632 28 H9 2.6365 -7.8233 -0.8888 H 1 <0> 0.3862 29 H10 0.1132 -6.7179 2.3369 H 1 <0> 0.3874 30 H11 -1.1790 -2.9622 2.7909 H 1 <0> 0.3911 31 H12 3.3774 3.1975 -0.0138 H 1 <0> 0.4110 32 H13 4.3085 1.7992 -0.0299 H 1 <0> 0.4190 @BOND 1 1 6 ar 2 1 2 ar 3 1 24 1 4 2 3 ar 5 3 4 ar 6 3 23 1 7 4 9 1 8 4 5 ar 9 5 6 ar 10 5 7 1 11 7 8 1 12 7 10 1 13 8 9 2 14 8 25 1 15 10 11 1 16 10 18 1 17 10 12 1 18 12 13 1 19 12 14 1 20 12 22 1 21 14 15 1 22 14 16 1 23 14 21 1 24 16 17 1 25 16 18 1 26 16 19 1 27 19 20 1 28 19 26 1 29 19 27 1 30 20 28 1 31 21 29 1 32 22 30 1 33 23 31 1 34 23 32 1 @MOLECULE ZINC14768667 31 31 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 5.2109 5.7867 3.5152 C.ar 1 <0> -0.1223 2 C2 4.2425 4.8007 3.4850 C.ar 1 <0> -0.1184 3 C3 4.5911 3.4823 3.7111 C.ar 1 <0> -0.1137 4 C4 5.9083 3.1498 3.9669 C.ar 1 <0> -0.0803 5 C5 6.8769 4.1356 3.9962 C.ar 1 <0> -0.1141 6 C6 6.5280 5.4542 3.7715 C.ar 1 <0> -0.1186 7 C7 6.2882 1.7126 4.2143 C.3 1 <0> -0.0944 8 C8 6.6450 1.0434 2.8855 C.3 1 <0> 0.1616 9 N1 7.0144 -0.3537 3.1260 N.pl3 1 <0> -0.7304 10 C9 7.3759 -1.1600 2.0732 C.2 1 <0> 0.5866 11 N2 7.8277 -2.4428 2.3097 N.pl3 1 <0> -0.6479 12 C10 7.7391 -3.3945 1.3240 C.cat 1 <0> 0.2515 13 N3 8.3014 -4.5883 1.4989 N.pl3 1 <0> -0.8198 14 N4 7.0909 -3.1234 0.1934 N.pl3 1 <0> -0.8252 15 N5 7.2923 -0.7138 0.8527 N.2 1 <0> -0.8268 16 H1 4.9392 6.8161 3.3342 H 1 <0> 0.1213 17 H2 3.2134 5.0605 3.2851 H 1 <0> 0.1222 18 H3 3.8344 2.7120 3.6882 H 1 <0> 0.1219 19 H4 7.9059 3.8759 4.1964 H 1 <0> 0.1215 20 H5 7.2846 6.2245 3.7948 H 1 <0> 0.1220 21 H6 7.1482 1.6741 4.8829 H 1 <0> 0.0764 22 H7 5.4489 1.1884 4.6713 H 1 <0> 0.0770 23 H8 5.7850 1.0819 2.2169 H 1 <0> 0.0658 24 H9 7.4843 1.5676 2.4285 H 1 <0> 0.0624 25 H10 7.0038 -0.7098 4.0283 H 1 <0> 0.3966 26 H11 6.3044 -2.5559 0.2094 H 1 <0> 0.3986 27 H12 7.4051 -3.4933 -0.6465 H 1 <0> 0.3849 28 H13 7.5343 -1.2875 0.1089 H 1 <0> 0.3486 29 H14 8.7737 -4.7859 2.3228 H 1 <0> 0.3952 30 H15 8.2077 -2.6719 3.1723 H 1 <0> 0.3946 31 H16 8.2388 -5.2606 0.8025 H 1 <0> 0.4030 @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 23 1 18 8 24 1 19 9 10 1 20 9 25 1 21 10 11 1 22 10 15 2 23 11 12 1 24 11 30 1 25 12 13 2 26 12 14 1 27 13 29 1 28 13 31 1 29 14 26 1 30 14 27 1 31 15 28 1 @MOLECULE ZINC01319234 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.0874 -9.3040 2.7778 C.3 1 <0> 0.0198 2 O1 2.0926 -8.5842 2.0469 O.3 1 <0> -0.3117 3 C2 2.2389 -7.2354 1.9699 C.ar 1 <0> 0.1605 4 C3 3.3329 -6.6224 2.5887 C.ar 1 <0> -0.1749 5 C4 3.5069 -5.2752 2.5296 C.ar 1 <0> -0.0347 6 C5 2.5765 -4.4794 1.8372 C.ar 1 <0> 0.0987 7 C6 1.4676 -5.1007 1.2100 C.ar 1 <0> -0.0404 8 C7 1.3187 -6.4944 1.2843 C.ar 1 <0> -0.1879 9 C8 0.5387 -4.3010 0.5180 C.ar 1 <0> -0.0910 10 C9 0.7501 -2.9519 0.4823 C.ar 1 <0> -0.1366 11 C10 1.8611 -2.4053 1.1203 C.ar 1 <0> 0.1191 12 N1 2.7246 -3.1531 1.7636 N.ar 1 <0> -0.4406 13 C11 -0.6556 -4.9161 -0.1650 C.3 1 <0> 0.1339 14 H1 -0.8732 -5.8843 0.2860 H 1 <0> 0.1369 15 C12 -0.3519 -5.1032 -1.6528 C.3 1 <0> -0.0020 16 H2 0.1320 -4.2060 -2.0388 H 1 <0> 0.1423 17 C13 0.5823 -6.3017 -1.8337 C.3 1 <0> -0.1432 18 C14 -0.1131 -7.3418 -2.7219 C.3 1 <0> -0.0911 19 H3 0.5296 -8.2113 -2.8592 H 1 <0> 0.1196 20 C15 -0.4240 -6.6912 -4.0763 C.3 1 <0> -0.1395 21 C16 -1.3157 -5.4694 -3.8439 C.3 1 <0> 0.0047 22 N2 -1.6033 -5.3314 -2.3793 N.4 1 <0> -0.3771 23 C17 -2.2947 -6.5124 -1.8572 C.3 1 <0> -0.0057 24 C18 -1.4277 -7.7538 -2.0462 C.3 1 <0> -0.0676 25 H4 -1.9515 -8.4737 -2.6749 H 1 <0> 0.1124 26 C19 -1.1334 -8.3717 -0.7036 C.2 1 <0> -0.1991 27 C20 -1.3804 -9.6418 -0.4988 C.2 1 <0> -0.1342 28 O2 -1.7862 -4.0554 -0.0141 O.3 1 <0> -0.5410 29 H5 2.8516 -10.3681 2.7612 H 1 <0> 0.1092 30 H6 4.0633 -9.1409 2.3206 H 1 <0> 0.0628 31 H7 3.1061 -8.9521 3.8093 H 1 <0> 0.0634 32 H8 4.0504 -7.2283 3.1221 H 1 <0> 0.1462 33 H9 4.3571 -4.8173 3.0133 H 1 <0> 0.1498 34 H10 0.4797 -6.9775 0.8057 H 1 <0> 0.1363 35 H11 0.0566 -2.3098 -0.0404 H 1 <0> 0.1384 36 H12 2.0154 -1.3370 1.0838 H 1 <0> 0.1687 37 H13 1.5073 -5.9754 -2.3090 H 1 <0> 0.1044 38 H14 0.8044 -6.7417 -0.8614 H 1 <0> 0.1119 39 H15 0.5051 -6.3798 -4.5538 H 1 <0> 0.1028 40 H16 -0.9431 -7.4063 -4.7144 H 1 <0> 0.1028 41 H17 -0.8120 -4.5778 -4.2172 H 1 <0> 0.1323 42 H18 -2.2566 -5.6016 -4.3780 H 1 <0> 0.1318 43 H19 -2.5001 -6.3716 -0.7960 H 1 <0> 0.1360 44 H20 -3.2354 -6.6463 -2.3912 H 1 <0> 0.1344 45 H21 -0.7189 -7.7674 0.0898 H 1 <0> 0.1130 46 H22 -1.7950 -10.2461 -1.2922 H 1 <0> 0.1060 47 H23 -1.1695 -10.0846 0.4634 H 1 <0> 0.1121 48 H24 -1.6983 -3.2070 -0.4698 H 1 <0> 0.3847 49 H25 -2.2032 -4.5320 -2.2408 H 1 <0> 0.4233 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 32 1 10 5 6 ar 11 5 33 1 12 6 12 ar 13 6 7 ar 14 7 8 ar 15 7 9 ar 16 8 34 1 17 9 10 ar 18 9 13 1 19 10 11 ar 20 10 35 1 21 11 12 ar 22 11 36 1 23 13 14 1 24 13 15 1 25 13 28 1 26 15 16 1 27 15 22 1 28 15 17 1 29 17 18 1 30 17 37 1 31 17 38 1 32 18 19 1 33 18 24 1 34 18 20 1 35 20 21 1 36 20 39 1 37 20 40 1 38 21 22 1 39 21 41 1 40 21 42 1 41 22 23 1 42 22 49 1 43 23 24 1 44 23 43 1 45 23 44 1 46 24 25 1 47 24 26 1 48 26 27 2 49 26 45 1 50 27 46 1 51 27 47 1 52 28 48 1 @MOLECULE ZINC13648755 48 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6757 1.6073 -0.2628 C.3 1 <0> -0.1024 2 C2 0.7714 2.1048 -0.0442 C.3 1 <0> -0.1547 3 H1 0.9686 2.7113 0.8397 H 1 <0> 0.1332 4 C3 1.6833 2.2341 -1.2652 C.3 1 <0> -0.1492 5 C4 1.6656 0.9096 -0.4232 C.3 1 <0> 0.0554 6 H2 2.5364 0.6429 0.1759 H 1 <0> 0.1391 7 N1 0.7720 -0.1813 -0.8565 N.am 1 <0> -0.5955 8 C5 -0.5259 0.0669 -0.1874 C.3 1 <0> 0.2220 9 H3 -0.4936 -0.2660 0.8500 H 1 <0> 0.1363 10 C6 -1.6202 -0.5975 -0.9138 C.1 1 <0> 0.1989 11 N2 -2.4648 -1.1103 -1.4743 N.1 1 <0> -0.3831 12 C7 1.0744 -1.1957 -1.6908 C.2 1 <0> 0.5493 13 O1 2.1437 -1.2121 -2.2629 O.2 1 <0> -0.5039 14 C8 0.0840 -2.3097 -1.9126 C.3 1 <0> 0.0498 15 H4 -0.9209 -1.8935 -1.9840 H 1 <0> 0.1242 16 C9 0.1479 -3.2900 -0.7397 C.3 1 <0> -0.0752 17 C10 1.5327 -3.9387 -0.6921 C.3 1 <0> -0.1088 18 C11 1.5966 -4.9191 0.4808 C.3 1 <0> -0.0813 19 H5 2.5832 -5.3813 0.5148 H 1 <0> 0.0774 20 C12 1.3403 -4.1672 1.7885 C.3 1 <0> -0.1107 21 C13 -0.0445 -3.5185 1.7408 C.3 1 <0> -0.0804 22 H6 -0.2270 -2.9829 2.6724 H 1 <0> 0.0787 23 C14 -0.1084 -2.5381 0.5679 C.3 1 <0> -0.1245 24 C15 -1.1092 -4.6020 1.5585 C.3 1 <0> -0.1385 25 C16 -0.8530 -5.3539 0.2508 C.3 1 <0> 0.1392 26 C17 0.5318 -6.0026 0.2985 C.3 1 <0> -0.1383 27 C18 -0.9169 -4.3735 -0.9221 C.3 1 <0> -0.0916 28 O2 -1.8475 -6.3658 0.0805 O.3 1 <0> -0.5594 29 N3 0.4115 -3.0151 -3.1588 N.3 1 <0> -0.8244 30 H7 -1.3322 1.9703 0.5280 H 1 <0> 0.1053 31 H8 -1.0446 1.9116 -1.2423 H 1 <0> 0.0872 32 H9 1.2112 2.2307 -2.2476 H 1 <0> 0.0991 33 H10 2.5639 2.8693 -1.1697 H 1 <0> 0.1137 34 H11 1.7153 -4.4744 -1.6237 H 1 <0> 0.0660 35 H12 2.2913 -3.1668 -0.5622 H 1 <0> 0.0714 36 H13 1.3859 -4.8657 2.6241 H 1 <0> 0.0664 37 H14 2.0989 -3.3953 1.9184 H 1 <0> 0.0668 38 H15 0.6502 -1.7662 0.6979 H 1 <0> 0.0805 39 H16 -1.0949 -2.0760 0.5340 H 1 <0> 0.0648 40 H17 -1.0637 -5.3004 2.3941 H 1 <0> 0.0679 41 H18 -2.0958 -4.1398 1.5245 H 1 <0> 0.0702 42 H19 0.7144 -6.5382 -0.6331 H 1 <0> 0.0704 43 H20 0.5773 -6.7010 1.1341 H 1 <0> 0.0673 44 H21 -1.9035 -3.9113 -0.9560 H 1 <0> 0.0730 45 H22 -0.7343 -4.9091 -1.8537 H 1 <0> 0.0696 46 H23 -1.8647 -7.0236 0.7891 H 1 <0> 0.3773 47 H24 1.3390 -3.4103 -3.1176 H 1 <0> 0.3510 48 H25 -0.2753 -3.7253 -3.3636 H 1 <0> 0.3504 @BOND 1 1 8 1 2 1 2 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 5 1 7 2 4 1 8 4 5 1 9 4 32 1 10 4 33 1 11 5 6 1 12 5 7 1 13 7 8 1 14 7 12 am 15 8 9 1 16 8 10 1 17 10 11 3 18 12 13 2 19 12 14 1 20 14 15 1 21 14 16 1 22 14 29 1 23 16 23 1 24 16 27 1 25 16 17 1 26 17 18 1 27 17 34 1 28 17 35 1 29 18 19 1 30 18 26 1 31 18 20 1 32 20 21 1 33 20 36 1 34 20 37 1 35 21 22 1 36 21 23 1 37 21 24 1 38 23 38 1 39 23 39 1 40 24 25 1 41 24 40 1 42 24 41 1 43 25 26 1 44 25 27 1 45 25 28 1 46 26 42 1 47 26 43 1 48 27 44 1 49 27 45 1 50 28 46 1 51 29 47 1 52 29 48 1 @MOLECULE ZINC00579472 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1094 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1427 3 C3 0.0055 -0.6781 -1.2059 C.ar 1 <0> -0.1763 4 C4 0.0243 -2.0619 -1.2091 C.ar 1 <0> -0.0287 5 C5 0.0392 -2.7277 0.0207 C.ar 1 <0> -0.1201 6 C6 0.0345 -1.9756 1.1943 C.ar 1 <0> 0.1360 7 N1 0.0218 -0.6592 1.1466 N.ar 1 <0> -0.4823 8 C7 0.0591 -4.2085 0.0753 C.ar 1 <0> 0.1959 9 C8 0.7669 -4.8595 1.0983 C.ar 1 <0> -0.0880 10 C9 0.7723 -6.2548 1.1306 C.ar 1 <0> -0.0440 11 C10 0.0756 -6.9395 0.1471 C.ar 1 <0> -0.0892 12 C11 -0.5997 -6.2277 -0.8303 C.ar 1 <0> 0.1293 13 N2 -0.5961 -4.9103 -0.8389 N.ar 1 <0> -0.4562 14 Cl1 0.0501 -8.6753 0.1403 Cl 1 <0> -0.0403 15 C12 1.4963 -4.0786 2.1258 C.ar 1 <0> 0.0031 16 C13 2.3642 -3.0571 1.7428 C.ar 1 <0> -0.1175 17 C14 3.0405 -2.3335 2.7037 C.ar 1 <0> -0.0146 18 C15 2.8588 -2.6203 4.0447 C.ar 1 <0> -0.6520 19 C16 1.9988 -3.6327 4.4307 C.ar 1 <0> -0.0163 20 C17 1.3124 -4.3590 3.4789 C.ar 1 <0> -0.1271 21 S1 3.7266 -1.6928 5.2659 S.o2 1 <0> 2.4971 22 O1 3.8236 -2.5657 6.3831 O.2 1 <0> -0.9357 23 O2 4.8961 -1.2287 4.6056 O.2 1 <0> -0.9356 24 C18 2.6341 -0.2982 5.6557 C.3 1 <0> -0.6484 25 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0828 26 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0782 27 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0800 28 H4 -0.0067 -0.1303 -2.1366 H 1 <0> 0.1415 29 H5 0.0270 -2.6135 -2.1376 H 1 <0> 0.1428 30 H6 0.0459 -2.4764 2.1511 H 1 <0> 0.1582 31 H7 1.3067 -6.7881 1.9029 H 1 <0> 0.1541 32 H8 -1.1420 -6.7618 -1.5965 H 1 <0> 0.1736 33 H9 2.5074 -2.8328 0.6961 H 1 <0> 0.1321 34 H10 3.7132 -1.5419 2.4082 H 1 <0> 0.1459 35 H11 1.8612 -3.8525 5.4791 H 1 <0> 0.1489 36 H12 0.6376 -5.1460 3.7815 H 1 <0> 0.1387 37 H13 1.6845 -0.6756 6.0353 H 1 <0> 0.1328 38 H14 3.1036 0.3308 6.4121 H 1 <0> 0.1342 39 H15 2.4576 0.2882 4.7540 H 1 <0> 0.1340 @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 8 13 ar 16 8 9 ar 17 9 10 ar 18 9 15 1 19 10 11 ar 20 10 31 1 21 11 12 ar 22 11 14 1 23 12 13 ar 24 12 32 1 25 15 20 ar 26 15 16 ar 27 16 17 ar 28 16 33 1 29 17 18 ar 30 17 34 1 31 18 19 ar 32 18 21 1 33 19 20 ar 34 19 35 1 35 20 36 1 36 21 22 2 37 21 23 2 38 21 24 1 39 24 37 1 40 24 38 1 41 24 39 1 @MOLECULE ZINC04214700 59 63 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> 0.2247 3 C3 -1.1658 -0.7051 0.0037 C.2 1 <0> -0.3044 4 C4 -1.0976 -2.1102 0.0026 C.2 1 <0> 0.5211 5 O1 -2.1195 -2.7763 -0.0037 O.2 1 <0> -0.5333 6 N1 0.1170 -2.7181 0.0083 N.am 1 <0> -0.4989 7 C5 1.2324 -1.9722 -0.0125 C.2 1 <0> 0.3963 8 N2 1.1610 -0.6576 -0.0126 N.2 1 <0> -0.5518 9 C6 2.6152 -2.5746 -0.0542 C.3 1 <0> 0.1596 10 H1 3.0059 -2.5077 -1.0696 H 1 <0> 0.1040 11 C7 2.5757 -4.0399 0.3747 C.3 1 <0> -0.1269 12 C8 1.4654 -4.7382 -0.4208 C.3 1 <0> -0.1358 13 C9 0.1227 -4.1811 0.0440 C.3 1 <0> 0.0819 14 O2 3.4723 -1.8486 0.8292 O.3 1 <0> -0.5355 15 C10 -2.4949 0.0052 0.0071 C.3 1 <0> -0.0669 16 C11 -3.0069 0.1361 -1.4287 C.3 1 <0> -0.0053 17 N3 -4.3025 0.8286 -1.4254 N.4 1 <0> -0.3854 18 C12 -4.1200 2.2026 -0.9424 C.3 1 <0> -0.0103 19 C13 -5.4780 2.9029 -0.8601 C.3 1 <0> -0.1426 20 C14 -6.1175 2.9299 -2.2513 C.3 1 <0> -0.0235 21 C15 -6.2348 1.4960 -2.7762 C.3 1 <0> -0.1433 22 C16 -4.8488 0.8478 -2.7876 C.3 1 <0> -0.0025 23 C17 -7.4890 3.5482 -2.1635 C.2 1 <0> 0.1313 24 C18 -7.9454 4.7495 -2.8676 C.ar 1 <0> -0.2133 25 C19 -7.3363 5.6350 -3.7605 C.ar 1 <0> -0.0100 26 C20 -8.0439 6.6917 -4.2581 C.ar 1 <0> -0.1749 27 C21 -9.3671 6.8941 -3.8825 C.ar 1 <0> 0.1750 28 C22 -9.9863 6.0302 -3.0015 C.ar 1 <0> -0.1637 29 C23 -9.2824 4.9496 -2.4854 C.ar 1 <0> 0.1187 30 O3 -9.6025 3.9587 -1.6289 O.3 1 <0> -0.0746 31 N4 -8.4845 3.1114 -1.4549 N.2 1 <0> -0.2743 32 F1 -10.0525 7.9450 -4.3834 F 1 <0> -0.1153 33 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0932 34 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0827 35 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0916 36 H5 3.5346 -4.5121 0.1611 H 1 <0> 0.1047 37 H6 2.3615 -4.1056 1.4415 H 1 <0> 0.0879 38 H7 1.5965 -4.5420 -1.4849 H 1 <0> 0.0830 39 H8 1.5014 -5.8120 -0.2372 H 1 <0> 0.1113 40 H9 -0.0688 -4.5145 1.0639 H 1 <0> 0.0970 41 H10 -0.6654 -4.5576 -0.6081 H 1 <0> 0.1081 42 H11 3.5605 -0.9111 0.6094 H 1 <0> 0.3964 43 H12 -3.2109 -0.5666 0.5975 H 1 <0> 0.0997 44 H13 -2.3754 0.9974 0.4422 H 1 <0> 0.0967 45 H14 -2.2909 0.7079 -2.0190 H 1 <0> 0.1287 46 H15 -3.1264 -0.8561 -1.8638 H 1 <0> 0.1331 47 H16 -3.6618 2.1819 0.0464 H 1 <0> 0.1384 48 H17 -3.4725 2.7461 -1.6306 H 1 <0> 0.1347 49 H18 -6.1262 2.3603 -0.1719 H 1 <0> 0.0994 50 H19 -5.3401 3.9235 -0.5030 H 1 <0> 0.1203 51 H20 -5.4949 3.5158 -2.9274 H 1 <0> 0.1179 52 H21 -6.8988 0.9242 -2.1279 H 1 <0> 0.0993 53 H22 -6.6380 1.5110 -3.7888 H 1 <0> 0.1199 54 H23 -4.1858 1.4202 -3.4364 H 1 <0> 0.1334 55 H24 -4.9287 -0.1731 -3.1610 H 1 <0> 0.1371 56 H25 -6.3086 5.4843 -4.0561 H 1 <0> 0.1452 57 H26 -7.5720 7.3754 -4.9482 H 1 <0> 0.1542 58 H27 -11.0146 6.1938 -2.7147 H 1 <0> 0.1583 59 H28 -4.9413 0.3417 -0.8147 H 1 <0> 0.4264 @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 15 1 9 4 5 2 10 4 6 am 11 6 13 1 12 6 7 1 13 7 8 2 14 7 9 1 15 9 10 1 16 9 11 1 17 9 14 1 18 11 12 1 19 11 36 1 20 11 37 1 21 12 13 1 22 12 38 1 23 12 39 1 24 13 40 1 25 13 41 1 26 14 42 1 27 15 16 1 28 15 43 1 29 15 44 1 30 16 17 1 31 16 45 1 32 16 46 1 33 17 22 1 34 17 18 1 35 17 59 1 36 18 19 1 37 18 47 1 38 18 48 1 39 19 20 1 40 19 49 1 41 19 50 1 42 20 21 1 43 20 23 1 44 20 51 1 45 21 22 1 46 21 52 1 47 21 53 1 48 22 54 1 49 22 55 1 50 23 31 2 51 23 24 1 52 24 29 ar 53 24 25 ar 54 25 26 ar 55 25 56 1 56 26 27 ar 57 26 57 1 58 27 28 ar 59 27 32 1 60 28 29 ar 61 28 58 1 62 29 30 1 63 30 31 1 @MOLECULE ZINC03831621 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0867 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2514 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1636 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5309 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.6964 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5178 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6592 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4324 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5527 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5066 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.3117 12 H2 -3.2186 -2.1576 0.1071 H 1 <0> 0.1265 13 C7 -2.4999 -3.6553 -1.3076 C.3 1 <0> -0.1924 14 C8 -3.4487 -4.7939 -0.8435 C.3 1 <0> 0.0825 15 H3 -4.4905 -4.4788 -0.9021 H 1 <0> 0.1041 16 C9 -3.0189 -5.0003 0.6249 C.3 1 <0> 0.1137 17 H4 -2.3330 -5.8445 0.6943 H 1 <0> 0.1172 18 O3 -2.3621 -3.8014 1.0573 O.3 1 <0> -0.3448 19 C10 -4.2507 -5.2597 1.4947 C.3 1 <0> 0.0693 20 O4 -3.8367 -5.5644 2.8280 O.3 1 <0> -0.5601 21 N3 -3.2288 -6.0094 -1.6312 N.2 1 <0> -0.3884 22 N4 -3.4813 -6.0227 -2.7264 N.1 1 <0> 0.3001 23 N5 -3.7283 -6.0356 -3.7982 N.1 1 <0> -0.1558 24 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0820 25 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0720 26 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0728 27 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1803 28 H9 -2.9555 -3.0636 -2.1016 H 1 <0> 0.1010 29 H10 -1.5341 -4.0519 -1.6206 H 1 <0> 0.1127 30 H11 -4.8822 -4.3714 1.5044 H 1 <0> 0.0530 31 H12 -4.8124 -6.1004 1.0875 H 1 <0> 0.0661 32 H13 -4.5675 -5.7406 3.4362 H 1 <0> 0.3839 @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 21 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 32 1 32 21 22 2 33 22 23 2 @MOLECULE ZINC04214799 64 66 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> 0.0138 3 C3 0.9183 -0.5578 -1.1267 C.3 1 <0> 0.1060 4 H1 1.7655 0.1146 -1.2616 H 1 <0> 0.1155 5 N1 1.4152 -1.8973 -0.7968 N.am 1 <0> -0.5302 6 C4 1.5639 -2.1961 0.6340 C.3 1 <0> 0.1111 7 H2 1.1313 -3.1348 0.9800 H 1 <0> 0.1896 8 S1 0.9226 -0.6800 1.4567 S.3 1 <0> -0.2295 9 C5 3.0673 -2.2015 0.4210 C.3 1 <0> 0.0524 10 H3 3.5574 -3.1223 0.7376 H 1 <0> 0.1811 11 C6 2.7129 -2.1678 -1.0358 C.2 1 <0> 0.5049 12 O1 3.3561 -2.3252 -2.0520 O.2 1 <0> -0.3851 13 N2 3.7428 -0.9941 0.9027 N.pl3 1 <0> -0.6094 14 C7 4.9920 -1.0407 1.2342 C.cat 1 <0> 0.4906 15 N3 5.6237 0.0885 1.6847 N.pl3 1 <0> -0.5278 16 C8 4.8643 1.3148 1.7833 C.3 1 <0> 0.0623 17 C9 4.9465 2.0860 0.4429 C.3 1 <0> -0.1354 18 C10 6.2942 2.6455 0.2573 C.3 1 <0> -0.1345 19 C11 7.4008 1.5998 0.1598 C.3 1 <0> -0.1239 20 C12 7.8522 1.2183 1.5481 C.3 1 <0> -0.1375 21 C13 7.0499 0.0014 2.0550 C.3 1 <0> 0.0933 22 C14 0.1332 -0.6267 -2.4112 C.2 1 <0> 0.4649 23 O2 -0.3301 -1.6798 -2.7803 O.2 1 <0> -0.4424 24 O3 -0.0513 0.4818 -3.1453 O.3 1 <0> -0.3526 25 C15 -0.8053 0.3433 -4.3513 C.3 1 <0> 0.2286 26 O4 -2.1920 0.2087 -4.0333 O.3 1 <0> -0.3493 27 C16 -2.8400 1.3202 -3.6506 C.2 1 <0> 0.4687 28 O5 -2.2496 2.3724 -3.5877 O.2 1 <0> -0.4879 29 C17 -4.3041 1.2555 -3.2994 C.3 1 <0> -0.0568 30 C18 -4.7947 2.6486 -2.8998 C.3 1 <0> -0.1362 31 C19 -5.0980 0.7634 -4.5112 C.3 1 <0> -0.1465 32 C20 -4.5060 0.2890 -2.1307 C.3 1 <0> -0.1452 33 C21 -1.4126 -0.5802 -0.0861 C.3 1 <0> -0.1488 34 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0744 35 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0977 36 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0916 37 H7 5.5372 -1.9697 1.1560 H 1 <0> 0.2328 38 H8 3.8229 1.0802 2.0038 H 1 <0> 0.0937 39 H9 5.2739 1.9321 2.5829 H 1 <0> 0.1235 40 H10 4.7218 1.4061 -0.3789 H 1 <0> 0.0648 41 H11 4.2171 2.8960 0.4473 H 1 <0> 0.0994 42 H12 6.2991 3.2407 -0.6559 H 1 <0> 0.0760 43 H13 6.5140 3.3047 1.0970 H 1 <0> 0.0735 44 H14 7.0224 0.7167 -0.3551 H 1 <0> 0.0616 45 H15 8.2430 2.0122 -0.3959 H 1 <0> 0.0816 46 H16 8.9130 0.9687 1.5274 H 1 <0> 0.1002 47 H17 7.6937 2.0590 2.2234 H 1 <0> 0.0822 48 H18 7.1310 -0.0534 3.1405 H 1 <0> 0.1054 49 H19 7.4726 -0.9061 1.6238 H 1 <0> 0.1075 50 H20 -0.6594 1.2256 -4.9744 H 1 <0> 0.1316 51 H21 -0.4686 -0.5421 -4.8906 H 1 <0> 0.1276 52 H22 -4.6509 3.3371 -3.7324 H 1 <0> 0.0674 53 H23 -5.8537 2.6018 -2.6458 H 1 <0> 0.0757 54 H24 -4.2291 2.9992 -2.0365 H 1 <0> 0.0644 55 H25 -4.7485 -0.2290 -4.7959 H 1 <0> 0.0712 56 H26 -6.1570 0.7166 -4.2572 H 1 <0> 0.0785 57 H27 -4.9542 1.4520 -5.3438 H 1 <0> 0.0638 58 H28 -3.9405 0.6396 -1.2674 H 1 <0> 0.0584 59 H29 -5.5650 0.2423 -1.8766 H 1 <0> 0.0796 60 H30 -4.1565 -0.7034 -2.4153 H 1 <0> 0.0702 61 H31 -1.8843 -0.2455 -1.0100 H 1 <0> 0.0765 62 H32 -1.3627 -1.6690 -0.0774 H 1 <0> 0.0809 63 H33 -1.9986 -0.2365 0.7662 H 1 <0> 0.0923 64 H34 3.2531 -0.1597 0.9729 H 1 <0> 0.4295 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 8 1 6 2 3 1 7 2 33 1 8 3 4 1 9 3 5 1 10 3 22 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 2 21 13 64 1 22 14 15 1 23 14 37 1 24 15 21 1 25 15 16 1 26 16 17 1 27 16 38 1 28 16 39 1 29 17 18 1 30 17 40 1 31 17 41 1 32 18 19 1 33 18 42 1 34 18 43 1 35 19 20 1 36 19 44 1 37 19 45 1 38 20 21 1 39 20 46 1 40 20 47 1 41 21 48 1 42 21 49 1 43 22 23 2 44 22 24 1 45 24 25 1 46 25 26 1 47 25 50 1 48 25 51 1 49 26 27 1 50 27 28 2 51 27 29 1 52 29 30 1 53 29 31 1 54 29 32 1 55 30 52 1 56 30 53 1 57 30 54 1 58 31 55 1 59 31 56 1 60 31 57 1 61 32 58 1 62 32 59 1 63 32 60 1 64 33 61 1 65 33 62 1 66 33 63 1 @MOLECULE ZINC03831620 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0850 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2602 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1742 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5325 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.7032 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5370 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6559 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4338 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5524 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5056 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.3171 12 H2 -2.4328 -3.4615 0.8849 H 1 <0> 0.1178 13 C7 -2.4905 -3.6862 -1.2891 C.3 1 <0> -0.1816 14 C8 -4.0230 -3.8664 -1.4150 C.3 1 <0> 0.0768 15 H3 -4.3334 -3.7773 -2.4560 H 1 <0> 0.1065 16 C9 -4.6089 -2.7136 -0.5769 C.3 1 <0> 0.1087 17 H4 -5.1837 -3.1165 0.2570 H 1 <0> 0.1131 18 O3 -3.5030 -1.9411 -0.0763 O.3 1 <0> -0.3541 19 C10 -5.5072 -1.8380 -1.4528 C.3 1 <0> 0.0797 20 O4 -6.1370 -0.8425 -0.6439 O.3 1 <0> -0.5617 21 N3 -4.4336 -5.1619 -0.8678 N.2 1 <0> -0.3998 22 N4 -4.1110 -6.1129 -1.3727 N.1 1 <0> 0.3004 23 N5 -3.7953 -7.0436 -1.8667 N.1 1 <0> -0.1476 24 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0809 25 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0713 26 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0725 27 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1872 28 H9 -2.0897 -3.1519 -2.1505 H 1 <0> 0.1042 29 H10 -1.9946 -4.6489 -1.1650 H 1 <0> 0.1050 30 H11 -4.9048 -1.3539 -2.2215 H 1 <0> 0.0589 31 H12 -6.2694 -2.4577 -1.9253 H 1 <0> 0.0697 32 H13 -6.7228 -0.2498 -1.1345 H 1 <0> 0.3875 @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 21 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 32 1 32 21 22 2 33 22 23 2 @MOLECULE ZINC17836367 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0446 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0826 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1043 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0552 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1030 6 C4 -1.4083 -2.0627 -0.1213 C.3 1 <0> 0.0552 7 H3 -0.8220 -2.4135 -0.9706 H 1 <0> 0.1030 8 C5 -2.8394 -2.5916 -0.2362 C.3 1 <0> 0.0826 9 H4 -3.4256 -2.2408 0.6131 H 1 <0> 0.1043 10 C6 -2.8186 -4.1214 -0.2446 C.3 1 <0> 0.0446 11 O1 -4.1592 -4.6160 -0.2345 O.3 1 <0> -0.5659 12 O2 -3.4268 -2.1165 -1.4492 O.3 1 <0> -0.5297 13 O3 -0.8208 -2.5378 1.0917 O.3 1 <0> -0.5305 14 O4 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5305 15 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5297 16 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5659 17 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0631 18 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0475 19 H7 -2.3084 -4.4729 -1.1414 H 1 <0> 0.0475 20 H8 -2.2914 -4.4825 0.6384 H 1 <0> 0.0631 21 H9 -4.2225 -5.5809 -0.2391 H 1 <0> 0.3814 22 H10 -2.9561 -2.3911 -2.2480 H 1 <0> 0.3693 23 H11 -1.2915 -2.2632 1.8905 H 1 <0> 0.3751 24 H12 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3751 25 H13 0.1188 -0.2046 2.0138 H 1 <0> 0.3693 26 H14 1.3852 2.9853 0.0049 H 1 <0> 0.3814 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 19 1 19 10 20 1 20 11 21 1 21 12 22 1 22 13 23 1 23 14 24 1 24 15 25 1 25 16 26 1 @MOLECULE ZINC02530725 26 25 0 0 0 SMALL USER_CHARGES hexane-1,2,3,4,5,6-hexaol @ATOM 1 C1 1.4227 1.6154 -0.0028 C.3 1 <0> 0.0447 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0834 3 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1124 4 C3 -0.7288 1.5792 1.2668 C.3 1 <0> 0.0534 5 H2 -0.7436 2.6691 1.2728 H 1 <0> 0.1166 6 C4 -2.1642 1.0497 1.2777 C.3 1 <0> 0.0534 7 H3 -2.7171 1.4814 0.4434 H 1 <0> 0.1166 8 C5 -2.8412 1.4380 2.5937 C.3 1 <0> 0.0835 9 H4 -2.2883 1.0063 3.4279 H 1 <0> 0.1124 10 C6 -4.2766 0.9085 2.6045 C.3 1 <0> 0.0447 11 O1 -4.8708 1.1691 3.8777 O.3 1 <0> -0.5655 12 O2 -2.8577 2.8614 2.7189 O.3 1 <0> -0.5420 13 O3 -2.1477 -0.3738 1.1524 O.3 1 <0> -0.5435 14 O4 -0.0377 1.1059 2.4245 O.3 1 <0> -0.5435 15 O5 -0.7038 1.5592 -1.1497 O.3 1 <0> -0.5420 16 O6 2.1264 1.0612 -1.1162 O.3 1 <0> -0.5655 17 H5 1.4084 2.7021 -0.0864 H 1 <0> 0.0487 18 H6 1.9227 1.3287 0.9223 H 1 <0> 0.0635 19 H7 -4.8536 1.4066 1.8254 H 1 <0> 0.0487 20 H8 -4.2689 -0.1658 2.4202 H 1 <0> 0.0635 21 H9 -5.7835 0.8595 3.9565 H 1 <0> 0.3817 22 H10 -3.3339 3.3133 2.0088 H 1 <0> 0.3729 23 H11 -1.6715 -0.8256 1.8625 H 1 <0> 0.3737 24 H12 0.0142 0.1421 2.4850 H 1 <0> 0.3737 25 H13 -0.7557 2.5229 -1.2101 H 1 <0> 0.3729 26 H14 3.0454 1.3541 -1.1860 H 1 <0> 0.3817 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 19 1 19 10 20 1 20 11 21 1 21 12 22 1 22 13 23 1 23 14 24 1 24 15 25 1 25 16 26 1 @MOLECULE ZINC03831619 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0869 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2516 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1640 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5310 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.6985 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5229 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6591 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4323 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5530 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5064 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.3124 12 H2 -3.2186 -2.1576 0.1071 H 1 <0> 0.1226 13 C7 -2.4999 -3.6553 -1.3076 C.3 1 <0> -0.1846 14 C8 -3.4487 -4.7939 -0.8435 C.3 1 <0> 0.0782 15 H3 -3.2826 -5.6993 -1.4272 H 1 <0> 0.1136 16 C9 -3.0189 -5.0003 0.6249 C.3 1 <0> 0.1202 17 H4 -2.3330 -5.8445 0.6943 H 1 <0> 0.1136 18 O3 -2.3621 -3.8014 1.0573 O.3 1 <0> -0.3459 19 C10 -4.2507 -5.2597 1.4947 C.3 1 <0> 0.0766 20 O4 -3.8367 -5.5644 2.8280 O.3 1 <0> -0.5684 21 N3 -4.8492 -4.3721 -0.9268 N.2 1 <0> -0.4031 22 N4 -5.3161 -4.1686 -1.9288 N.1 1 <0> 0.2998 23 N5 -5.7731 -3.9695 -2.9094 N.1 1 <0> -0.1524 24 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0822 25 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0720 26 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0728 27 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1792 28 H9 -2.9555 -3.0636 -2.1016 H 1 <0> 0.0920 29 H10 -1.5341 -4.0519 -1.6206 H 1 <0> 0.1196 30 H11 -4.8822 -4.3714 1.5044 H 1 <0> 0.0647 31 H12 -4.8124 -6.1004 1.0875 H 1 <0> 0.0622 32 H13 -4.5675 -5.7406 3.4362 H 1 <0> 0.3827 @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 21 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 32 1 32 21 22 2 33 22 23 2 @MOLECULE ZINC03831618 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0851 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2601 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1748 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5318 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.7037 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5378 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6561 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4338 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5524 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5054 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.3166 12 H2 -2.4328 -3.4615 0.8849 H 1 <0> 0.1191 13 C7 -2.4905 -3.6862 -1.2891 C.3 1 <0> -0.1858 14 C8 -4.0230 -3.8664 -1.4150 C.3 1 <0> 0.0769 15 H3 -4.3288 -4.8293 -1.0057 H 1 <0> 0.1095 16 C9 -4.6089 -2.7136 -0.5769 C.3 1 <0> 0.1108 17 H4 -5.1837 -3.1165 0.2570 H 1 <0> 0.1068 18 O3 -3.5030 -1.9411 -0.0763 O.3 1 <0> -0.3542 19 C10 -5.5072 -1.8380 -1.4528 C.3 1 <0> 0.0901 20 O4 -6.1370 -0.8425 -0.6439 O.3 1 <0> -0.5719 21 N3 -4.4397 -3.7498 -2.8146 N.2 1 <0> -0.4012 22 N4 -4.1180 -4.5241 -3.5631 N.1 1 <0> 0.2997 23 N5 -3.8030 -5.2818 -4.2957 N.1 1 <0> -0.1486 24 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0809 25 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0715 26 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0726 27 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1873 28 H9 -2.0897 -3.1519 -2.1505 H 1 <0> 0.0957 29 H10 -1.9946 -4.6489 -1.1650 H 1 <0> 0.1140 30 H11 -4.9048 -1.3539 -2.2215 H 1 <0> 0.0626 31 H12 -6.2694 -2.4577 -1.9253 H 1 <0> 0.0735 32 H13 -6.7228 -0.2498 -1.1345 H 1 <0> 0.3856 @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 21 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 32 1 32 21 22 2 33 22 23 2 @MOLECULE ZINC03831617 49 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0186 1.5213 0.0104 C.3 1 <0> -0.1798 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1026 3 H1 -1.0432 -0.3587 0.0101 H 1 <0> 0.1084 4 C3 0.6817 -0.5620 -1.2409 C.3 1 <0> -0.1433 5 C4 1.4478 0.5053 -2.0171 C.3 1 <0> -0.1032 6 C5 2.2347 -0.1696 -3.1489 C.3 1 <0> -0.1135 7 C6 3.6753 0.3384 -3.1561 C.3 1 <0> 0.1092 8 H2 4.1301 0.1084 -4.1242 H 1 <0> 0.0421 9 C7 4.4711 -0.3611 -2.0542 C.3 1 <0> -0.1546 10 C8 5.3336 0.6500 -1.2989 C.3 1 <0> -0.1124 11 C9 6.0481 -0.0565 -0.1434 C.3 1 <0> -0.1160 12 C10 5.3927 0.3386 1.1817 C.3 1 <0> -0.1006 13 C11 4.7707 -0.8961 1.8361 C.3 1 <0> -0.0849 14 C12 3.8587 -0.4732 2.9554 C.ar 1 <0> 0.0177 15 C13 4.3722 -0.3592 4.2289 C.ar 1 <0> -0.1700 16 C14 3.5519 0.0187 5.2862 C.ar 1 <0> 0.1644 17 C15 2.2086 0.2825 5.0673 C.ar 1 <0> -0.1953 18 C16 1.6810 0.1745 3.7929 C.ar 1 <0> 0.1838 19 C17 2.5079 -0.2018 2.7199 C.ar 1 <0> -0.1693 20 C18 1.9509 -0.2824 1.3608 C.2 1 <0> 0.5130 21 O1 2.6881 -0.1898 0.4003 O.2 1 <0> -0.4717 22 O2 0.6364 -0.4915 1.1808 O.3 1 <0> -0.3425 23 O3 0.3666 0.4335 3.5865 O.3 1 <0> -0.4759 24 O4 4.0674 0.1309 6.5356 O.3 1 <0> -0.4942 25 O5 3.6948 1.7516 -2.9586 O.3 1 <0> -0.5621 26 H3 1.0040 1.8986 0.0027 H 1 <0> 0.0656 27 H4 -0.5458 1.8824 -0.8727 H 1 <0> 0.0774 28 H5 -0.5288 1.8728 0.9072 H 1 <0> 0.0625 29 H6 1.3741 -1.3592 -0.9490 H 1 <0> 0.0772 30 H7 -0.0750 -1.0059 -1.8972 H 1 <0> 0.0618 31 H8 0.7515 1.2150 -2.4666 H 1 <0> 0.0530 32 H9 2.1470 1.0223 -1.3654 H 1 <0> 0.0925 33 H10 2.2292 -1.2486 -2.9930 H 1 <0> 0.0714 34 H11 1.7604 0.0612 -4.1020 H 1 <0> 0.0588 35 H12 3.7839 -0.8449 -1.3593 H 1 <0> 0.0914 36 H13 5.1149 -1.1218 -2.5010 H 1 <0> 0.0541 37 H14 6.0760 1.0740 -1.9761 H 1 <0> 0.0483 38 H15 4.7073 1.4465 -0.8994 H 1 <0> 0.0765 39 H16 5.9734 -1.1356 -0.2782 H 1 <0> 0.0628 40 H17 7.0984 0.2356 -0.1330 H 1 <0> 0.0572 41 H18 6.1486 0.7592 1.8460 H 1 <0> 0.0540 42 H19 4.6194 1.0840 0.9997 H 1 <0> 0.0729 43 H20 4.2166 -1.4682 1.0957 H 1 <0> 0.0897 44 H21 5.5694 -1.5242 2.2407 H 1 <0> 0.0701 45 H22 5.4161 -0.5677 4.4044 H 1 <0> 0.1400 46 H23 1.5743 0.5745 5.8895 H 1 <0> 0.1433 47 H24 0.1762 1.3578 3.3756 H 1 <0> 0.3942 48 H25 4.4080 1.0120 6.7429 H 1 <0> 0.3996 49 H26 4.5822 2.1358 -2.9530 H 1 <0> 0.3735 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 22 1 7 2 4 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 25 1 20 9 10 1 21 9 35 1 22 9 36 1 23 10 11 1 24 10 37 1 25 10 38 1 26 11 12 1 27 11 39 1 28 11 40 1 29 12 13 1 30 12 41 1 31 12 42 1 32 13 14 1 33 13 43 1 34 13 44 1 35 14 19 ar 36 14 15 ar 37 15 16 ar 38 15 45 1 39 16 17 ar 40 16 24 1 41 17 18 ar 42 17 46 1 43 18 19 ar 44 18 23 1 45 19 20 1 46 20 21 2 47 20 22 1 48 23 47 1 49 24 48 1 50 25 49 1 @MOLECULE ZINC03831616 49 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5263 0.0104 C.3 1 <0> -0.1463 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0979 3 H1 0.5120 -0.3529 -0.8943 H 1 <0> 0.0702 4 C3 -1.4363 -0.5284 0.0073 C.3 1 <0> -0.1433 5 C4 -1.6756 -1.3632 -1.2527 C.3 1 <0> -0.1043 6 C5 -2.9124 -2.2400 -1.0617 C.3 1 <0> -0.1088 7 C6 -2.5895 -3.6987 -1.3713 C.3 1 <0> 0.1107 8 H2 -3.5101 -4.2114 -1.6705 H 1 <0> 0.0420 9 C7 -2.0290 -4.3776 -0.1220 C.3 1 <0> -0.1522 10 C8 -0.8764 -5.3115 -0.4896 C.3 1 <0> -0.1129 11 C9 -0.2776 -5.9087 0.7871 C.3 1 <0> -0.1154 12 C10 1.0829 -5.2654 1.0628 C.3 1 <0> -0.1012 13 C11 1.0158 -4.4785 2.3718 C.3 1 <0> -0.0835 14 C12 2.2069 -3.5617 2.4726 C.ar 1 <0> 0.0166 15 C13 3.3539 -4.0139 3.0852 C.ar 1 <0> -0.1693 16 C14 4.4656 -3.1887 3.2031 C.ar 1 <0> 0.1649 17 C15 4.4263 -1.8966 2.6983 C.ar 1 <0> -0.1946 18 C16 3.2816 -1.4290 2.0773 C.ar 1 <0> 0.1833 19 C17 2.1622 -2.2682 1.9443 C.ar 1 <0> -0.1679 20 C18 0.9727 -1.7921 1.2237 C.2 1 <0> 0.5091 21 O1 0.2138 -2.5847 0.7043 O.2 1 <0> -0.4663 22 O2 0.6959 -0.4733 1.1586 O.3 1 <0> -0.3430 23 O3 3.2453 -0.1603 1.5949 O.3 1 <0> -0.4766 24 O4 5.5950 -3.6451 3.8007 O.3 1 <0> -0.4937 25 O5 -1.6488 -3.7794 -2.4403 O.3 1 <0> -0.5610 26 H3 1.0039 1.9036 0.0027 H 1 <0> 0.0660 27 H4 -0.5459 1.8874 -0.8726 H 1 <0> 0.0772 28 H5 -0.5289 1.8778 0.9072 H 1 <0> 0.0667 29 H6 -1.5944 -1.1445 0.8908 H 1 <0> 0.0758 30 H7 -2.1270 0.3142 0.0289 H 1 <0> 0.0661 31 H8 -1.8342 -0.6938 -2.0996 H 1 <0> 0.0519 32 H9 -0.7999 -1.9790 -1.4467 H 1 <0> 0.0859 33 H10 -3.2526 -2.1525 -0.0279 H 1 <0> 0.0718 34 H11 -3.7098 -1.8983 -1.7261 H 1 <0> 0.0589 35 H12 -1.6749 -3.6202 0.5780 H 1 <0> 0.0889 36 H13 -2.8218 -4.9548 0.3590 H 1 <0> 0.0538 37 H14 -1.2479 -6.1170 -1.1236 H 1 <0> 0.0479 38 H15 -0.1018 -4.7596 -1.0203 H 1 <0> 0.0769 39 H16 -0.9474 -5.7191 1.6249 H 1 <0> 0.0626 40 H17 -0.1546 -6.9841 0.6587 H 1 <0> 0.0570 41 H18 1.8413 -6.0445 1.1405 H 1 <0> 0.0549 42 H19 1.3441 -4.5904 0.2461 H 1 <0> 0.0743 43 H20 0.0974 -3.8952 2.4148 H 1 <0> 0.0871 44 H21 1.0318 -5.1760 3.2136 H 1 <0> 0.0713 45 H22 3.3856 -5.0165 3.4839 H 1 <0> 0.1398 46 H23 5.2914 -1.2577 2.7926 H 1 <0> 0.1435 47 H24 3.5395 -0.0799 0.6772 H 1 <0> 0.3944 48 H25 6.2191 -4.0655 3.1933 H 1 <0> 0.3998 49 H26 -1.4049 -4.6833 -2.6821 H 1 <0> 0.3734 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 22 1 7 2 4 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 25 1 20 9 10 1 21 9 35 1 22 9 36 1 23 10 11 1 24 10 37 1 25 10 38 1 26 11 12 1 27 11 39 1 28 11 40 1 29 12 13 1 30 12 41 1 31 12 42 1 32 13 14 1 33 13 43 1 34 13 44 1 35 14 19 ar 36 14 15 ar 37 15 16 ar 38 15 45 1 39 16 17 ar 40 16 24 1 41 17 18 ar 42 17 46 1 43 18 19 ar 44 18 23 1 45 19 20 1 46 20 21 2 47 20 22 1 48 23 47 1 49 24 48 1 50 25 49 1 @MOLECULE ZINC03800008 72 75 0 0 0 SMALL USER_CHARGES allyl-N-(3-dimethylaminopropyl)-N-(ethylcarbamoyl)BLAHcarboxamide @ATOM 1 C1 -3.4241 6.2174 5.8890 C.3 1 <0> -0.1714 2 C2 -2.4937 5.3249 5.0652 C.3 1 <0> 0.1228 3 N1 -1.9184 6.1029 3.9652 N.am 1 <0> -0.7223 4 C3 -1.0630 5.5195 3.1025 C.2 1 <0> 0.7050 5 O1 -0.7689 4.3479 3.2370 O.2 1 <0> -0.5595 6 N2 -0.5336 6.2352 2.0905 N.am 1 <0> -0.5778 7 C4 -0.7910 7.6745 1.9983 C.3 1 <0> 0.0910 8 C5 -2.0535 7.9147 1.1682 C.3 1 <0> -0.1738 9 C6 -2.3222 9.4178 1.0719 C.3 1 <0> -0.0044 10 C7 -4.7231 9.1242 0.9606 C.3 1 <0> -0.0487 11 C8 -3.6943 11.0745 -0.0397 C.3 1 <0> -0.0446 12 C9 0.2324 5.6268 1.1634 C.2 1 <0> 0.5466 13 O2 0.7890 6.2845 0.3105 O.2 1 <0> -0.4681 14 C10 0.3970 4.1290 1.1869 C.3 1 <0> -0.1309 15 H1 0.6552 3.8069 2.1958 H 1 <0> 0.1591 16 C11 1.5112 3.7217 0.2192 C.3 1 <0> -0.1207 17 C12 1.6344 2.1954 0.2045 C.3 1 <0> -0.0360 18 H2 1.9006 1.8631 1.2079 H 1 <0> 0.1047 19 C13 2.7121 1.7849 -0.7522 C.ar 1 <0> -0.0521 20 C14 3.8417 2.4612 -1.0891 C.ar 1 <0> -0.1152 21 C15 4.7486 1.9123 -1.9946 C.ar 1 <0> -0.0968 22 C16 4.5882 0.6775 -2.6088 C.ar 1 <0> -0.1036 23 C17 3.4379 -0.0405 -2.2861 C.ar 1 <0> 0.1163 24 C18 2.5496 0.5460 -1.3772 C.ar 1 <0> -0.1331 25 C19 1.4192 -0.3633 -1.1889 C.2 1 <0> -0.2035 26 C20 1.6754 -1.4114 -1.9564 C.2 1 <0> 0.0967 27 N3 2.8802 -1.2372 -2.6211 N.pl3 1 <0> -0.5885 28 H3 3.2701 -1.8766 -3.2375 H 1 <0> 0.4254 29 C21 0.3104 0.0467 -0.2533 C.3 1 <0> -0.0485 30 C22 0.2902 1.5809 -0.1884 C.3 1 <0> 0.0448 31 H4 0.0127 1.9622 -1.1711 H 1 <0> 0.1353 32 C23 -0.9120 3.4628 0.7566 C.3 1 <0> 0.0190 33 C24 -2.0183 1.3257 0.4956 C.3 1 <0> 0.0230 34 C25 -2.9778 1.5908 1.6270 C.2 1 <0> -0.2198 35 C26 -4.1572 2.1041 1.3790 C.2 1 <0> -0.1191 36 H5 -4.2249 6.5934 5.2522 H 1 <0> 0.0616 37 H6 -3.8522 5.6386 6.7074 H 1 <0> 0.0884 38 H7 -2.8581 7.0562 6.2944 H 1 <0> 0.0672 39 H8 -3.0597 4.4862 4.6598 H 1 <0> 0.0765 40 H9 -1.6930 4.9490 5.7020 H 1 <0> 0.0809 41 H10 -2.1531 7.0380 3.8578 H 1 <0> 0.3997 42 H11 -0.9308 8.0834 2.9990 H 1 <0> 0.1032 43 H12 0.0569 8.1653 1.5205 H 1 <0> 0.1205 44 H13 -1.9137 7.5058 0.1675 H 1 <0> 0.0977 45 H14 -2.9014 7.4239 1.6460 H 1 <0> 0.0919 46 H15 -2.4621 9.8268 2.0725 H 1 <0> 0.1380 47 H16 -1.4744 9.9086 0.5940 H 1 <0> 0.1386 48 H17 -4.8372 9.6235 1.9228 H 1 <0> 0.1268 49 H18 -5.6062 9.3081 0.3488 H 1 <0> 0.1271 50 H19 -4.6077 8.0519 1.1191 H 1 <0> 0.1169 51 H20 -2.8311 11.4201 -0.6084 H 1 <0> 0.1250 52 H21 -4.5993 11.2171 -0.6303 H 1 <0> 0.1267 53 H22 -3.7712 11.6444 0.8863 H 1 <0> 0.1266 54 H23 2.4545 4.1599 0.5450 H 1 <0> 0.1037 55 H24 1.2709 4.0772 -0.7828 H 1 <0> 0.0925 56 H25 4.0381 3.4293 -0.6525 H 1 <0> 0.1248 57 H26 5.6326 2.4847 -2.2340 H 1 <0> 0.1289 58 H27 5.3199 0.2917 -3.3032 H 1 <0> 0.1376 59 H28 1.0378 -2.2779 -2.0510 H 1 <0> 0.1748 60 H29 0.4960 -0.3619 0.7400 H 1 <0> 0.0950 61 H30 -0.6446 -0.3190 -0.6306 H 1 <0> 0.0988 62 H31 -1.7062 3.7410 1.4493 H 1 <0> 0.1351 63 H32 -1.1743 3.7925 -0.2486 H 1 <0> 0.1229 64 H33 -2.4412 1.7034 -0.4354 H 1 <0> 0.1308 65 H34 -1.8473 0.2528 0.4080 H 1 <0> 0.1451 66 H35 -2.6930 1.3577 2.6424 H 1 <0> 0.1373 67 H36 -4.8448 2.2941 2.1899 H 1 <0> 0.1207 68 H37 -4.4420 2.3373 0.3637 H 1 <0> 0.1078 69 N4 -3.5316 9.6343 0.2500 N.4 1 <0> -0.3975 70 H38 -3.4283 9.1255 -0.6358 H 1 <0> 0.4318 71 N5 -0.7356 1.9951 0.7934 N.4 1 <0> -0.3859 72 H39 -0.4267 1.7206 1.7333 H 1 <0> 0.4317 @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 am 9 3 41 1 10 4 5 2 11 4 6 am 12 6 7 1 13 6 12 am 14 7 8 1 15 7 42 1 16 7 43 1 17 8 9 1 18 8 44 1 19 8 45 1 20 9 46 1 21 9 47 1 22 9 69 1 23 10 48 1 24 10 49 1 25 10 50 1 26 10 69 1 27 11 51 1 28 11 52 1 29 11 53 1 30 11 69 1 31 12 13 2 32 12 14 1 33 14 15 1 34 14 32 1 35 14 16 1 36 16 17 1 37 16 54 1 38 16 55 1 39 17 18 1 40 17 30 1 41 17 19 1 42 19 24 ar 43 19 20 ar 44 20 21 ar 45 20 56 1 46 21 22 ar 47 21 57 1 48 22 23 ar 49 22 58 1 50 23 27 1 51 23 24 ar 52 24 25 1 53 25 26 2 54 25 29 1 55 26 27 1 56 26 59 1 57 27 28 1 58 29 30 1 59 29 60 1 60 29 61 1 61 30 31 1 62 30 71 1 63 32 62 1 64 32 63 1 65 32 71 1 66 33 34 1 67 33 64 1 68 33 65 1 69 33 71 1 70 34 35 2 71 34 66 1 72 35 67 1 73 35 68 1 74 69 70 1 75 71 72 1 @MOLECULE ZINC03831615 49 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0186 1.5220 0.0104 C.3 1 <0> -0.1792 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1008 3 H1 -1.0451 -0.3554 0.0101 H 1 <0> 0.1093 4 C3 0.6734 -0.5598 -1.2465 C.3 1 <0> -0.1407 5 C4 1.4582 0.5038 -2.0069 C.3 1 <0> -0.1073 6 C5 2.3012 -0.1754 -3.0960 C.3 1 <0> -0.1143 7 C6 3.7242 0.3843 -3.0550 C.3 1 <0> 0.1075 8 H2 3.7078 1.3896 -2.6329 H 1 <0> 0.0530 9 C7 4.6040 -0.5193 -2.1888 C.3 1 <0> -0.1506 10 C8 5.5506 0.3408 -1.3491 C.3 1 <0> -0.1140 11 C9 6.1087 -0.4925 -0.1943 C.3 1 <0> -0.1165 12 C10 5.4410 -0.0705 1.1159 C.3 1 <0> -0.1015 13 C11 4.7206 -1.2712 1.7314 C.3 1 <0> -0.0845 14 C12 3.8669 -0.8159 2.8863 C.ar 1 <0> 0.0165 15 C13 4.4036 -0.8137 4.1555 C.ar 1 <0> -0.1693 16 C14 3.6376 -0.4076 5.2426 C.ar 1 <0> 0.1642 17 C15 2.3247 -0.0011 5.0564 C.ar 1 <0> -0.1947 18 C16 1.7738 0.0022 3.7867 C.ar 1 <0> 0.1834 19 C17 2.5462 -0.4074 2.6858 C.ar 1 <0> -0.1689 20 C18 1.9612 -0.3827 1.3339 C.2 1 <0> 0.5150 21 O1 2.6864 -0.2987 0.3655 O.2 1 <0> -0.4759 22 O2 0.6313 -0.4957 1.1800 O.3 1 <0> -0.3400 23 O3 0.4910 0.4074 3.6127 O.3 1 <0> -0.4764 24 O4 4.1747 -0.4104 6.4887 O.3 1 <0> -0.4939 25 O5 4.2542 0.4355 -4.3812 O.3 1 <0> -0.5736 26 H3 1.0040 1.8992 0.0027 H 1 <0> 0.0627 27 H4 -0.5458 1.8830 -0.8727 H 1 <0> 0.0776 28 H5 -0.5288 1.8735 0.9072 H 1 <0> 0.0650 29 H6 1.3472 -1.3761 -0.9673 H 1 <0> 0.0809 30 H7 -0.0934 -0.9780 -1.9098 H 1 <0> 0.0653 31 H8 0.7739 1.2006 -2.4927 H 1 <0> 0.0580 32 H9 2.1321 1.0382 -1.3401 H 1 <0> 0.0786 33 H10 2.3238 -1.2487 -2.9167 H 1 <0> 0.0675 34 H11 1.8574 0.0258 -4.0702 H 1 <0> 0.0670 35 H12 3.9746 -1.1167 -1.5297 H 1 <0> 0.0849 36 H13 5.1869 -1.1805 -2.8304 H 1 <0> 0.0644 37 H14 6.3736 0.6888 -1.9748 H 1 <0> 0.0516 38 H15 5.0097 1.1995 -0.9538 H 1 <0> 0.0646 39 H16 5.9107 -1.5487 -0.3791 H 1 <0> 0.0646 40 H17 7.1851 -0.3350 -0.1199 H 1 <0> 0.0577 41 H18 6.2028 0.2887 1.8098 H 1 <0> 0.0545 42 H19 4.7247 0.7270 0.9235 H 1 <0> 0.0738 43 H20 4.1022 -1.7584 0.9807 H 1 <0> 0.0889 44 H21 5.4635 -1.9856 2.0960 H 1 <0> 0.0711 45 H22 5.4248 -1.1315 4.3042 H 1 <0> 0.1404 46 H23 1.7316 0.3140 5.9023 H 1 <0> 0.1436 47 H24 0.3973 1.3549 3.4436 H 1 <0> 0.3943 48 H25 4.6054 0.4201 6.7332 H 1 <0> 0.3996 49 H26 5.1559 0.7812 -4.4313 H 1 <0> 0.3749 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 22 1 7 2 4 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 25 1 20 9 10 1 21 9 35 1 22 9 36 1 23 10 11 1 24 10 37 1 25 10 38 1 26 11 12 1 27 11 39 1 28 11 40 1 29 12 13 1 30 12 41 1 31 12 42 1 32 13 14 1 33 13 43 1 34 13 44 1 35 14 19 ar 36 14 15 ar 37 15 16 ar 38 15 45 1 39 16 17 ar 40 16 24 1 41 17 18 ar 42 17 46 1 43 18 19 ar 44 18 23 1 45 19 20 1 46 20 21 2 47 20 22 1 48 23 47 1 49 24 48 1 50 25 49 1 @MOLECULE ZINC03831614 49 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5276 0.0104 C.3 1 <0> -0.1466 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0990 3 H1 0.5134 -0.3500 -0.8969 H 1 <0> 0.0695 4 C3 -1.4355 -0.5277 0.0054 C.3 1 <0> -0.1455 5 C4 -1.7223 -1.2367 -1.3195 C.3 1 <0> -0.1090 6 C5 -2.7907 -2.3104 -1.1089 C.3 1 <0> -0.1125 7 C6 -2.2430 -3.6714 -1.5422 C.3 1 <0> 0.1088 8 H2 -1.3039 -3.5347 -2.0777 H 1 <0> 0.0544 9 C7 -2.0048 -4.5423 -0.3067 C.3 1 <0> -0.1497 10 C8 -0.8360 -5.4940 -0.5702 C.3 1 <0> -0.1147 11 C9 -0.2456 -5.9625 0.7606 C.3 1 <0> -0.1154 12 C10 1.0840 -5.2505 1.0162 C.3 1 <0> -0.1011 13 C11 1.0108 -4.4956 2.3440 C.3 1 <0> -0.0844 14 C12 2.1933 -3.5703 2.4736 C.ar 1 <0> 0.0172 15 C13 3.3266 -4.0175 3.1170 C.ar 1 <0> -0.1696 16 C14 4.4290 -3.1821 3.2632 C.ar 1 <0> 0.1657 17 C15 4.3940 -1.8900 2.7614 C.ar 1 <0> -0.1949 18 C16 3.2627 -1.4291 2.1096 C.ar 1 <0> 0.1849 19 C17 2.1482 -2.2725 1.9567 C.ar 1 <0> -0.1699 20 C18 0.9593 -1.7929 1.2361 C.2 1 <0> 0.5125 21 O1 0.1885 -2.5834 0.7297 O.2 1 <0> -0.4731 22 O2 0.6946 -0.4742 1.1578 O.3 1 <0> -0.3423 23 O3 3.2406 -0.1654 1.6173 O.3 1 <0> -0.4764 24 O4 5.5404 -3.6325 3.8984 O.3 1 <0> -0.4937 25 O5 -3.1887 -4.3130 -2.4013 O.3 1 <0> -0.5738 26 H3 1.0039 1.9049 0.0027 H 1 <0> 0.0665 27 H4 -0.5459 1.8887 -0.8726 H 1 <0> 0.0779 28 H5 -0.5289 1.8791 0.9072 H 1 <0> 0.0675 29 H6 -1.5718 -1.2243 0.8312 H 1 <0> 0.0833 30 H7 -2.1260 0.3092 0.1237 H 1 <0> 0.0692 31 H8 -2.0790 -0.5092 -2.0499 H 1 <0> 0.0607 32 H9 -0.8076 -1.6996 -1.6890 H 1 <0> 0.0652 33 H10 -3.0683 -2.3482 -0.0557 H 1 <0> 0.0714 34 H11 -3.6712 -2.0678 -1.7050 H 1 <0> 0.0703 35 H12 -1.7720 -3.9063 0.5470 H 1 <0> 0.0853 36 H13 -2.9033 -5.1212 -0.0924 H 1 <0> 0.0638 37 H14 -1.1941 -6.3587 -1.1310 H 1 <0> 0.0518 38 H15 -0.0710 -4.9797 -1.1506 H 1 <0> 0.0637 39 H16 -0.9417 -5.7350 1.5680 H 1 <0> 0.0648 40 H17 -0.0771 -7.0399 0.7226 H 1 <0> 0.0573 41 H18 1.8848 -5.9906 1.0658 H 1 <0> 0.0546 42 H19 1.2894 -4.5513 0.2073 H 1 <0> 0.0737 43 H20 0.0867 -3.9242 2.3974 H 1 <0> 0.0882 44 H21 1.0296 -5.2154 3.1669 H 1 <0> 0.0716 45 H22 3.3563 -5.0227 3.5112 H 1 <0> 0.1409 46 H23 5.2510 -1.2428 2.8784 H 1 <0> 0.1441 47 H24 3.5570 -0.0926 0.7065 H 1 <0> 0.3949 48 H25 6.1847 -4.0535 3.3129 H 1 <0> 0.4000 49 H26 -2.9073 -5.1831 -2.7157 H 1 <0> 0.3742 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 2 22 1 7 2 4 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 25 1 20 9 10 1 21 9 35 1 22 9 36 1 23 10 11 1 24 10 37 1 25 10 38 1 26 11 12 1 27 11 39 1 28 11 40 1 29 12 13 1 30 12 41 1 31 12 42 1 32 13 14 1 33 13 43 1 34 13 44 1 35 14 19 ar 36 14 15 ar 37 15 16 ar 38 15 45 1 39 16 17 ar 40 16 24 1 41 17 18 ar 42 17 46 1 43 18 19 ar 44 18 23 1 45 19 20 1 46 20 21 2 47 20 22 1 48 23 47 1 49 24 48 1 50 25 49 1 @MOLECULE ZINC03831611 20 20 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0399 2 C2 1.4195 1.9533 -0.0010 C.3 1 <0> 0.0385 3 H1 1.4075 3.0421 0.0495 H 1 <0> 0.0681 4 C3 2.1706 1.3929 1.2107 C.3 1 <0> 0.1178 5 H2 1.7022 1.7508 2.1275 H 1 <0> 0.0831 6 C4 2.1137 -0.1373 1.1698 C.3 1 <0> 0.0990 7 H3 2.5982 -0.5437 2.0576 H 1 <0> 0.0728 8 C5 0.6501 -0.5850 1.1355 C.3 1 <0> 0.2388 9 H4 0.1489 -0.2596 2.0471 H 1 <0> 0.0592 10 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3914 11 O2 0.5896 -2.0096 1.0409 O.3 1 <0> -0.5407 12 O3 2.7862 -0.6091 0.0006 O.3 1 <0> -0.5168 13 O4 3.5325 1.8236 1.1700 O.3 1 <0> -0.5378 14 O5 2.0719 1.5382 -1.2027 O.3 1 <0> -0.5195 15 H5 -0.5272 1.7765 0.9068 H 1 <0> 0.0622 16 H6 -0.5442 1.7861 -0.8733 H 1 <0> 0.1065 17 H7 -0.3096 -2.3643 1.0146 H 1 <0> 0.3941 18 H8 2.7891 -1.5719 -0.0900 H 1 <0> 0.3763 19 H9 3.6419 2.7842 1.1866 H 1 <0> 0.3796 20 H10 1.6458 1.8546 -2.0110 H 1 <0> 0.3702 @BOND 1 1 10 1 2 1 2 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 7 1 12 6 8 1 13 6 12 1 14 8 9 1 15 8 10 1 16 8 11 1 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 1 @MOLECULE ZINC03831602 59 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -4.1062 2.1543 0.9102 C.3 1 <0> -0.1497 2 C2 -4.7065 0.8077 0.5015 C.3 1 <0> -0.1234 3 C3 -3.6164 -0.2655 0.5274 C.3 1 <0> -0.1021 4 C4 -4.2166 -1.6122 0.1186 C.3 1 <0> -0.1425 5 C5 -3.1429 -2.6693 0.1441 C.2 1 <0> 0.5173 6 O1 -1.9909 -2.3584 0.3615 O.2 1 <0> -0.5141 7 N1 -3.4627 -3.9601 -0.0747 N.am 1 <0> -0.5793 8 C6 -4.8319 -4.3222 -0.4492 C.3 1 <0> 0.1536 9 C7 -4.9237 -4.4583 -1.9472 C.ar 1 <0> -0.0862 10 C8 -5.1619 -3.3409 -2.7272 C.ar 1 <0> -0.1306 11 C9 -5.2469 -3.4594 -4.0995 C.ar 1 <0> -0.1024 12 C10 -5.0922 -4.7083 -4.6995 C.ar 1 <0> -0.0580 13 C11 -4.8523 -5.8309 -3.9082 C.ar 1 <0> 0.0136 14 C12 -4.7637 -5.6992 -2.5374 C.ar 1 <0> -0.1107 15 C13 -5.1829 -4.8423 -6.1728 C.ar 1 <0> -0.0315 16 C14 -6.2570 -4.2856 -6.8616 C.ar 1 <0> -0.1119 17 C15 -6.3377 -4.4126 -8.2337 C.ar 1 <0> -0.1456 18 C16 -5.3547 -5.0921 -8.9337 C.ar 1 <0> -0.1279 19 C17 -4.2829 -5.6502 -8.2678 C.ar 1 <0> -0.1101 20 C18 -4.1822 -5.5267 -6.8831 C.ar 1 <0> 0.0649 21 C19 -3.0328 -6.1181 -6.1652 C.2 1 <0> 0.0475 22 N2 -2.8122 -6.0888 -4.8493 N.2 1 <0> -0.3311 23 N3 -1.7069 -6.7143 -4.6280 N.2 1 <0> -0.1483 24 N4 -1.2251 -7.1341 -5.7451 N.2 1 <0> -0.2039 25 N5 -2.0147 -6.7913 -6.7049 N.2 1 <0> -0.3782 26 C20 -2.4411 -5.0012 0.0620 C.3 1 <0> 0.0900 27 H1 -2.9033 -5.9814 -0.0549 H 1 <0> 0.0636 28 C21 -1.7954 -4.9036 1.4457 C.3 1 <0> -0.0992 29 C22 -2.8456 -5.1926 2.5201 C.3 1 <0> -0.1344 30 C23 -0.6617 -5.9255 1.5527 C.3 1 <0> -0.1349 31 C24 -1.3871 -4.8131 -0.9986 C.2 1 <0> 0.5016 32 O2 -1.3176 -3.7599 -1.6089 O.co2 1 <0> -0.6691 33 O3 -0.6039 -5.7141 -1.2463 O.co2 1 <0> -0.6914 34 H2 -4.8829 2.9189 0.8918 H 1 <0> 0.0471 35 H3 -3.6950 2.0783 1.9168 H 1 <0> 0.0513 36 H4 -3.3132 2.4252 0.2132 H 1 <0> 0.0542 37 H5 -5.4996 0.5368 1.1985 H 1 <0> 0.0564 38 H6 -5.1177 0.8837 -0.5051 H 1 <0> 0.0600 39 H7 -2.8233 0.0053 -0.1696 H 1 <0> 0.0713 40 H8 -3.2051 -0.3415 1.5340 H 1 <0> 0.0623 41 H9 -5.0097 -1.8830 0.8156 H 1 <0> 0.0757 42 H10 -4.6278 -1.5362 -0.8879 H 1 <0> 0.0871 43 H11 -5.0980 -5.2700 0.0187 H 1 <0> 0.0694 44 H12 -5.5183 -3.5453 -0.1123 H 1 <0> 0.0743 45 H13 -5.2819 -2.3740 -2.2613 H 1 <0> 0.1056 46 H14 -5.4333 -2.5864 -4.7074 H 1 <0> 0.1054 47 H15 -4.7316 -6.8009 -4.3675 H 1 <0> 0.1088 48 H16 -4.5735 -6.5673 -1.9237 H 1 <0> 0.1058 49 H17 -7.0275 -3.7547 -6.3223 H 1 <0> 0.1171 50 H18 -7.1727 -3.9798 -8.7646 H 1 <0> 0.1109 51 H19 -5.4277 -5.1859 -10.0071 H 1 <0> 0.1122 52 H20 -3.5200 -6.1791 -8.8198 H 1 <0> 0.1255 53 H21 -1.3948 -3.9002 1.5897 H 1 <0> 0.0857 54 H22 -3.2462 -6.1960 2.3760 H 1 <0> 0.0432 55 H23 -2.3856 -5.1230 3.5058 H 1 <0> 0.0389 56 H24 -3.6532 -4.4645 2.4438 H 1 <0> 0.0435 57 H25 -0.2017 -5.8560 2.5384 H 1 <0> 0.0282 58 H26 -1.0623 -6.9289 1.4086 H 1 <0> 0.0425 59 H27 0.0865 -5.7196 0.7872 H 1 <0> 0.0823 @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 2 15 5 7 am 16 7 8 1 17 7 26 1 18 8 9 1 19 8 43 1 20 8 44 1 21 9 14 ar 22 9 10 ar 23 10 11 ar 24 10 45 1 25 11 12 ar 26 11 46 1 27 12 13 ar 28 12 15 1 29 13 14 ar 30 13 47 1 31 14 48 1 32 15 20 ar 33 15 16 ar 34 16 17 ar 35 16 49 1 36 17 18 ar 37 17 50 1 38 18 19 ar 39 18 51 1 40 19 20 ar 41 19 52 1 42 20 21 1 43 21 25 2 44 21 22 1 45 22 23 1 46 23 24 2 47 24 25 1 48 26 27 1 49 26 28 1 50 26 31 1 51 28 29 1 52 28 30 1 53 28 53 1 54 29 54 1 55 29 55 1 56 29 56 1 57 30 57 1 58 30 58 1 59 30 59 1 60 31 32 2 61 31 33 1 @MOLECULE ZINC19632883 16 15 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0873 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -1.0441 3 O1 0.6932 -0.4774 1.1597 O.3 1 <0> -0.5609 4 P1 -1.7082 -0.6351 0.0150 P.3 1 <0> 2.2034 5 O2 -2.4014 -0.2374 1.3625 O.2 1 <0> -1.1953 6 O3 -2.5029 -0.0145 -1.1841 O.3 1 <0> -1.1663 7 O4 -1.6901 -2.1956 -0.1224 O.3 1 <0> -1.1613 8 P2 0.8554 -0.5920 -1.4978 P.3 1 <0> 2.2274 9 O5 0.8763 -2.1368 -1.5063 O.2 1 <0> -1.0829 10 O6 0.1081 -0.0802 -2.7495 O.3 1 <0> -1.0861 11 O7 2.3658 -0.0347 -1.5093 O.3 1 <0> -0.9047 12 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0103 13 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0706 14 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0364 15 H4 0.7451 -1.4412 1.2202 H 1 <0> 0.3568 16 H5 2.8803 -0.3088 -2.2808 H 1 <0> 0.3841 @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 4 5 2 10 4 6 1 11 4 7 1 12 8 9 2 13 8 10 1 14 8 11 1 15 11 16 1 @MOLECULE ZINC03831586 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5903 0.7253 -0.7221 C.3 1 <0> -0.1726 2 C2 0.0755 -0.6309 -0.2359 C.3 1 <0> -0.1483 3 H1 0.1940 -1.3699 -1.0283 H 1 <0> 0.1015 4 C3 -1.4045 -0.5121 0.1335 C.3 1 <0> 0.1536 5 N1 -2.1820 -0.1852 -1.0644 N.pl3 1 <0> -0.6088 6 C4 -2.7980 1.0628 -1.2064 C.ar 1 <0> 0.1775 7 C5 -1.9988 2.1978 -1.1155 C.ar 1 <0> -0.1644 8 C6 -2.5438 3.4533 -1.2842 C.ar 1 <0> -0.1051 9 C7 -3.8963 3.5709 -1.5485 C.ar 1 <0> -0.1271 10 C8 -4.6893 2.4490 -1.6235 C.ar 1 <0> -0.1078 11 C9 -4.1616 1.1695 -1.4367 C.ar 1 <0> -0.0951 12 C10 -5.1815 0.0543 -1.4643 C.3 1 <0> -0.0690 13 C11 -4.5844 -1.3129 -1.1801 C.3 1 <0> -0.0748 14 C12 -3.5650 -1.6955 -2.2232 C.ar 1 <0> -0.0912 15 C13 -2.3268 -1.1087 -2.1043 C.ar 1 <0> 0.1564 16 C14 -1.3017 -1.4222 -2.9807 C.ar 1 <0> -0.1313 17 C15 -1.5541 -2.3234 -4.0024 C.ar 1 <0> -0.1138 18 C16 -2.8062 -2.8943 -4.1397 C.ar 1 <0> -0.1169 19 C17 -3.8333 -2.5825 -3.2394 C.ar 1 <0> -0.0975 20 C18 0.8743 -1.0688 0.9934 C.3 1 <0> -0.0062 21 N2 2.2740 -1.2987 0.6114 N.4 1 <0> -0.3874 22 C19 3.0655 -1.6023 1.8111 C.3 1 <0> -0.0474 23 C20 2.3472 -2.4300 -0.3228 C.3 1 <0> -0.0534 24 H2 1.6654 0.6663 -0.8917 H 1 <0> 0.0495 25 H3 0.0897 0.9914 -1.6531 H 1 <0> 0.0931 26 H4 0.3826 1.4844 0.0320 H 1 <0> 0.0781 27 H5 -1.7532 -1.4588 0.5458 H 1 <0> 0.0718 28 H6 -1.5316 0.2762 0.8754 H 1 <0> 0.0888 29 H7 -0.9433 2.0949 -0.9110 H 1 <0> 0.1338 30 H8 -1.9224 4.3335 -1.2104 H 1 <0> 0.1252 31 H9 -4.3320 4.5479 -1.6964 H 1 <0> 0.1243 32 H10 -5.7431 2.5603 -1.8318 H 1 <0> 0.1230 33 H11 -5.9483 0.2630 -0.7184 H 1 <0> 0.0833 34 H12 -5.6505 0.0335 -2.4480 H 1 <0> 0.0758 35 H13 -4.1043 -1.2959 -0.2017 H 1 <0> 0.0738 36 H14 -5.3821 -2.0556 -1.1717 H 1 <0> 0.0742 37 H15 -0.3257 -0.9732 -2.8704 H 1 <0> 0.1190 38 H16 -0.7676 -2.5820 -4.6960 H 1 <0> 0.1246 39 H17 -2.9948 -3.5861 -4.9473 H 1 <0> 0.1268 40 H18 -4.8137 -3.0242 -3.3402 H 1 <0> 0.1312 41 H19 0.8285 -0.2886 1.7533 H 1 <0> 0.1331 42 H20 0.4506 -1.9903 1.3927 H 1 <0> 0.1323 43 H21 2.6684 -2.4965 2.2916 H 1 <0> 0.1227 44 H22 4.1041 -1.7729 1.5277 H 1 <0> 0.1246 45 H23 3.0112 -0.7629 2.5043 H 1 <0> 0.1236 46 H24 1.7599 -2.2047 -1.2130 H 1 <0> 0.1227 47 H25 3.3858 -2.6005 -0.6063 H 1 <0> 0.1252 48 H26 1.9501 -3.3242 0.1577 H 1 <0> 0.1238 49 H27 2.6416 -0.4709 0.1666 H 1 <0> 0.4244 @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 20 1 8 4 5 1 9 4 27 1 10 4 28 1 11 5 15 1 12 5 6 1 13 6 11 ar 14 6 7 ar 15 7 8 ar 16 7 29 1 17 8 9 ar 18 8 30 1 19 9 10 ar 20 9 31 1 21 10 11 ar 22 10 32 1 23 11 12 1 24 12 13 1 25 12 33 1 26 12 34 1 27 13 14 1 28 13 35 1 29 13 36 1 30 14 19 ar 31 14 15 ar 32 15 16 ar 33 16 17 ar 34 16 37 1 35 17 18 ar 36 17 38 1 37 18 19 ar 38 18 39 1 39 19 40 1 40 20 21 1 41 20 41 1 42 20 42 1 43 21 22 1 44 21 23 1 45 21 49 1 46 22 43 1 47 22 44 1 48 22 45 1 49 23 46 1 50 23 47 1 51 23 48 1 @MOLECULE ZINC03831578 58 59 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6835 1.0803 -0.0275 C.3 1 <0> -0.1568 2 C2 -0.1076 -0.3370 -0.0439 C.3 1 <0> -0.1364 3 C3 0.8360 -0.5178 1.1468 C.3 1 <0> 0.1171 4 C4 0.0922 -0.1859 2.4420 C.3 1 <0> 0.0432 5 O1 -1.0246 -1.0653 2.5887 O.3 1 <0> -0.3620 6 C5 -1.7900 -0.9042 3.6859 C.2 1 <0> 0.5228 7 O2 -1.5168 -0.0408 4.4960 O.2 1 <0> -0.4773 8 C6 -2.9595 -1.7760 3.9036 C.ar 1 <0> -0.0645 9 C7 -3.2717 -2.7733 2.9756 C.ar 1 <0> -0.1813 10 C8 -4.3682 -3.5888 3.1821 C.ar 1 <0> 0.1383 11 C9 -5.1620 -3.4172 4.3133 C.ar 1 <0> 0.0781 12 C10 -4.8535 -2.4241 5.2393 C.ar 1 <0> 0.1444 13 C11 -3.7543 -1.6101 5.0412 C.ar 1 <0> -0.1638 14 O3 -5.6312 -2.2590 6.3428 O.3 1 <0> -0.2931 15 C12 -5.2568 -1.2211 7.2509 C.3 1 <0> 0.0193 16 O4 -6.2397 -4.2201 4.5136 O.3 1 <0> -0.3109 17 C13 -6.0224 -5.4267 5.2477 C.3 1 <0> 0.0358 18 O5 -4.6726 -4.5595 2.2794 O.3 1 <0> -0.2936 19 C14 -3.8160 -4.6793 1.1420 C.3 1 <0> 0.0229 20 C15 2.0180 0.4048 0.9958 C.ar 1 <0> -0.1407 21 C16 2.6060 0.9637 2.1150 C.ar 1 <0> -0.1029 22 C17 3.6902 1.8100 1.9765 C.ar 1 <0> -0.1070 23 C18 4.1866 2.0970 0.7187 C.ar 1 <0> -0.0823 24 C19 3.5992 1.5374 -0.4005 C.ar 1 <0> -0.1089 25 C20 2.5177 0.6877 -0.2617 C.ar 1 <0> -0.0944 26 N1 1.3040 -1.9095 1.1938 N.4 1 <0> -0.3786 27 C21 2.0705 -2.2097 -0.0229 C.3 1 <0> -0.0575 28 C22 2.1613 -2.0983 2.3717 C.3 1 <0> -0.0595 29 H1 0.1312 1.8031 0.0161 H 1 <0> 0.0707 30 H2 -1.2677 1.2456 -0.9328 H 1 <0> 0.0808 31 H3 -1.3244 1.2020 0.8457 H 1 <0> 0.0652 32 H4 -0.9203 -1.0603 0.0234 H 1 <0> 0.0964 33 H5 0.4432 -0.4947 -0.9712 H 1 <0> 0.0943 34 H6 0.7659 -0.3097 3.2899 H 1 <0> 0.0971 35 H7 -0.2596 0.8451 2.4049 H 1 <0> 0.1197 36 H8 -2.6568 -2.9064 2.0977 H 1 <0> 0.1455 37 H9 -3.5127 -0.8431 5.7622 H 1 <0> 0.1539 38 H10 -5.2748 -0.2618 6.7336 H 1 <0> 0.0627 39 H11 -5.9583 -1.1974 8.0848 H 1 <0> 0.1123 40 H12 -4.2517 -1.4123 7.6268 H 1 <0> 0.0610 41 H13 -6.9616 -5.9729 5.3354 H 1 <0> 0.1017 42 H14 -5.2910 -6.0432 4.7251 H 1 <0> 0.0484 43 H15 -5.6487 -5.1844 6.2426 H 1 <0> 0.0498 44 H16 -2.8003 -4.8955 1.4732 H 1 <0> 0.0548 45 H17 -4.1702 -5.4891 0.5041 H 1 <0> 0.1096 46 H18 -3.8240 -3.7448 0.5810 H 1 <0> 0.0591 47 H19 2.2181 0.7395 3.0977 H 1 <0> 0.1315 48 H20 4.1491 2.2472 2.8509 H 1 <0> 0.1383 49 H21 5.0332 2.7588 0.6104 H 1 <0> 0.1378 50 H22 3.9868 1.7619 -1.3832 H 1 <0> 0.1386 51 H23 2.0610 0.2475 -1.1358 H 1 <0> 0.1343 52 H24 2.9849 -1.6165 -0.0319 H 1 <0> 0.1261 53 H25 2.3247 -3.2695 -0.0399 H 1 <0> 0.1283 54 H26 1.4705 -1.9659 -0.8996 H 1 <0> 0.1252 55 H27 1.5678 -1.9716 3.2771 H 1 <0> 0.1199 56 H28 2.5874 -3.1014 2.3539 H 1 <0> 0.1306 57 H29 2.9649 -1.3620 2.3580 H 1 <0> 0.1265 58 H30 0.5101 -2.5295 1.2528 H 1 <0> 0.4295 @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 20 1 10 3 26 1 11 4 5 1 12 4 34 1 13 4 35 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 36 1 21 10 11 ar 22 10 18 1 23 11 12 ar 24 11 16 1 25 12 13 ar 26 12 14 1 27 13 37 1 28 14 15 1 29 15 38 1 30 15 39 1 31 15 40 1 32 16 17 1 33 17 41 1 34 17 42 1 35 17 43 1 36 18 19 1 37 19 44 1 38 19 45 1 39 19 46 1 40 20 25 ar 41 20 21 ar 42 21 22 ar 43 21 47 1 44 22 23 ar 45 22 48 1 46 23 24 ar 47 23 49 1 48 24 25 ar 49 24 50 1 50 25 51 1 51 26 27 1 52 26 28 1 53 26 58 1 54 27 52 1 55 27 53 1 56 27 54 1 57 28 55 1 58 28 56 1 59 28 57 1 @MOLECULE ZINC03831573 9 8 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0905 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0076 3 Br1 0.9529 -0.6553 1.5948 Br 1 <0> -0.0327 4 Br2 -1.8423 -0.6846 0.0160 Br 1 <0> -0.0315 5 Br3 0.9223 -0.6381 -1.6155 Br 1 <0> -0.0327 6 O1 1.3220 2.0204 0.0003 O.3 1 <0> -0.5495 7 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0837 8 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0837 9 H3 1.3852 2.9853 0.0049 H 1 <0> 0.3961 @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 ZINC12503070 35 36 0 0 0 SMALL USER_CHARGES 2-[[(2R)-1,4-dioxaspiro[4.5]decan-2-yl]methyl]guanidine @ATOM 1 C1 -4.3810 7.5429 -2.1598 C.3 1 <0> -0.1275 2 C2 -3.6295 6.4252 -2.8859 C.3 1 <0> -0.1112 3 C3 -2.1413 6.7740 -2.9568 C.3 1 <0> -0.1383 4 C4 -1.5873 6.9305 -1.5397 C.3 1 <0> 0.2654 5 C5 -2.3396 8.0437 -0.8087 C.3 1 <0> -0.1226 6 C6 -3.8276 7.6931 -0.7414 C.3 1 <0> -0.1139 7 O1 -0.1918 7.2506 -1.6004 O.3 1 <0> -0.3660 8 C7 0.5198 6.1913 -0.9284 C.3 1 <0> 0.0293 9 C8 -0.4824 5.0109 -0.9754 C.3 1 <0> 0.0201 10 H1 -0.4305 4.4920 -1.9326 H 1 <0> 0.0975 11 O2 -1.7497 5.6947 -0.8245 O.3 1 <0> -0.3628 12 C9 -0.2416 4.0416 0.1836 C.3 1 <0> 0.1118 13 C10 -0.9367 1.6909 -0.0521 C.cat 1 <0> 0.7396 14 N1 0.3753 1.2797 -0.0549 N.pl3 1 <0> -0.8063 15 N2 -1.9448 0.7740 -0.2344 N.pl3 1 <0> -0.8109 16 H2 -4.2506 8.4797 -2.7015 H 1 <0> 0.0673 17 H3 -5.4415 7.2958 -2.1117 H 1 <0> 0.0693 18 H4 -4.0260 6.3172 -3.8954 H 1 <0> 0.0702 19 H5 -3.7579 5.4889 -2.3430 H 1 <0> 0.0644 20 H6 -2.0127 7.7088 -3.5027 H 1 <0> 0.0864 21 H7 -1.6050 5.9762 -3.4708 H 1 <0> 0.0668 22 H8 -1.9444 8.1466 0.2018 H 1 <0> 0.0752 23 H9 -2.2115 8.9829 -1.3467 H 1 <0> 0.0879 24 H10 -4.3651 8.4878 -0.2240 H 1 <0> 0.0721 25 H11 -3.9560 6.7556 -0.2002 H 1 <0> 0.0670 26 H12 0.7401 6.4689 0.1024 H 1 <0> 0.0856 27 H13 1.4350 5.9413 -1.4651 H 1 <0> 0.1089 28 H14 -0.3448 4.5734 1.1295 H 1 <0> 0.1217 29 H15 0.7636 3.6270 0.1077 H 1 <0> 0.1177 30 H16 0.5952 0.3613 -0.2764 H 1 <0> 0.4412 31 H17 1.0812 1.9091 0.1606 H 1 <0> 0.4357 32 H18 -1.7304 -0.1630 -0.3651 H 1 <0> 0.4377 33 H19 -2.8705 1.0641 -0.2324 H 1 <0> 0.4391 34 N3 -1.2930 2.9681 0.1308 N.pl3 1 <0> -0.6787 35 H20 -2.2842 3.2148 0.2351 H 1 <0> 0.4604 @BOND 1 1 6 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 11 1 12 4 5 1 13 4 7 1 14 5 6 1 15 5 22 1 16 5 23 1 17 6 24 1 18 6 25 1 19 7 8 1 20 8 9 1 21 8 26 1 22 8 27 1 23 9 10 1 24 9 11 1 25 9 12 1 26 12 28 1 27 12 29 1 28 12 34 1 29 13 14 1 30 13 15 1 31 13 34 2 32 14 30 1 33 14 31 1 34 15 32 1 35 15 33 1 36 34 35 1 @MOLECULE ZINC03831565 65 67 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5115 1.9080 -0.4563 C.3 1 <0> -0.1520 2 C2 0.4866 0.3891 -0.2741 C.3 1 <0> 0.0596 3 O1 0.9841 -0.2407 -1.4565 O.3 1 <0> -0.3370 4 C3 1.0283 -1.5823 -1.4598 C.2 1 <0> 0.4313 5 O2 0.6571 -2.2014 -0.4909 O.2 1 <0> -0.4258 6 C4 1.5411 -2.3163 -2.6719 C.3 1 <0> 0.0349 7 H1 2.5711 -2.0183 -2.8683 H 1 <0> 0.1748 8 C5 0.6710 -1.9722 -3.8824 C.3 1 <0> -0.1339 9 C6 1.2640 -2.6172 -5.1367 C.3 1 <0> -0.0906 10 C7 0.4069 -2.2783 -6.3290 C.ar 1 <0> -0.0957 11 C8 -0.6473 -3.1013 -6.6787 C.ar 1 <0> -0.1148 12 C9 -1.4335 -2.7904 -7.7724 C.ar 1 <0> -0.1157 13 C10 -1.1657 -1.6563 -8.5161 C.ar 1 <0> -0.1140 14 C11 -0.1121 -0.8329 -8.1659 C.ar 1 <0> -0.1160 15 C12 0.6715 -1.1415 -7.0696 C.ar 1 <0> -0.1109 16 N1 1.4884 -3.7637 -2.4265 N.4 1 <0> -0.4760 17 C13 2.4156 -4.1104 -1.3412 C.3 1 <0> -0.0207 18 H2 2.1841 -3.5115 -0.4603 H 1 <0> 0.1946 19 C14 3.8516 -3.8275 -1.7872 C.3 1 <0> -0.1757 20 C15 2.2725 -5.5727 -1.0062 C.2 1 <0> 0.5449 21 O3 1.7477 -6.3275 -1.7973 O.2 1 <0> -0.5561 22 N2 2.7278 -6.0418 0.1725 N.am 1 <0> -0.5477 23 C16 2.7538 -7.4463 0.5888 C.3 1 <0> 0.1481 24 H3 3.7024 -7.8822 0.2751 H 1 <0> 0.0676 25 C17 1.6286 -8.2606 -0.0083 C.3 1 <0> -0.1312 26 C18 0.2709 -7.8051 0.5268 C.3 1 <0> -0.1086 27 C19 0.2732 -7.9639 2.0510 C.3 1 <0> -0.1132 28 C20 1.3374 -7.0392 2.6372 C.3 1 <0> -0.1449 29 C21 2.7120 -7.4245 2.1278 C.3 1 <0> -0.0930 30 H4 3.0707 -8.3539 2.5700 H 1 <0> 0.0948 31 C22 3.6357 -6.2024 2.4202 C.3 1 <0> -0.1119 32 C23 3.2931 -5.2327 1.2673 C.3 1 <0> 0.0358 33 H5 4.1954 -4.7254 0.9260 H 1 <0> 0.0745 34 C24 2.2780 -4.2219 1.7350 C.2 1 <0> 0.4858 35 O4 1.1269 -4.2854 1.3383 O.co2 1 <0> -0.6559 36 O5 2.6079 -3.3405 2.5102 O.co2 1 <0> -0.6740 37 H6 1.5351 2.2352 -0.6391 H 1 <0> 0.0689 38 H7 -0.1148 2.1824 -1.3051 H 1 <0> 0.0673 39 H8 0.1321 2.3884 0.4456 H 1 <0> 0.0871 40 H9 1.1130 0.1146 0.5747 H 1 <0> 0.0829 41 H10 -0.5369 0.0618 -0.0912 H 1 <0> 0.0767 42 H11 -0.3391 -2.3494 -3.7228 H 1 <0> 0.0987 43 H12 0.6387 -0.8903 -4.0109 H 1 <0> 0.1286 44 H13 2.2741 -2.2400 -5.2963 H 1 <0> 0.0934 45 H14 1.2963 -3.6991 -5.0082 H 1 <0> 0.0728 46 H15 -0.8565 -3.9873 -6.0977 H 1 <0> 0.1223 47 H16 -2.2566 -3.4337 -8.0460 H 1 <0> 0.1253 48 H17 -1.7795 -1.4138 -9.3710 H 1 <0> 0.1247 49 H18 0.0973 0.0529 -8.7471 H 1 <0> 0.1255 50 H19 1.4924 -0.4962 -6.7937 H 1 <0> 0.1248 51 H20 0.5502 -4.0264 -2.1642 H 1 <0> 0.4385 52 H21 3.9879 -2.7535 -1.9136 H 1 <0> 0.0872 53 H22 4.5459 -4.1955 -1.0318 H 1 <0> 0.1098 54 H23 4.0439 -4.3320 -2.7341 H 1 <0> 0.0867 55 H24 1.6416 -8.1468 -1.0923 H 1 <0> 0.0924 56 H25 1.7766 -9.3112 0.2413 H 1 <0> 0.0647 57 H26 0.1060 -6.7595 0.2669 H 1 <0> 0.0689 58 H27 -0.5187 -8.4200 0.0950 H 1 <0> 0.0535 59 H28 -0.7051 -7.6937 2.4483 H 1 <0> 0.0572 60 H29 0.5034 -8.9972 2.3107 H 1 <0> 0.0523 61 H30 1.1201 -6.0116 2.3458 H 1 <0> 0.1138 62 H31 1.3193 -7.1148 3.7244 H 1 <0> 0.0544 63 H32 3.3952 -5.7584 3.3862 H 1 <0> 0.0898 64 H33 4.6856 -6.4924 2.3774 H 1 <0> 0.0685 65 H34 1.7535 -4.2570 -3.2659 H 1 <0> 0.4320 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 40 1 7 2 41 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 1 15 8 42 1 16 8 43 1 17 9 10 1 18 9 44 1 19 9 45 1 20 10 15 ar 21 10 11 ar 22 11 12 ar 23 11 46 1 24 12 13 ar 25 12 47 1 26 13 14 ar 27 13 48 1 28 14 15 ar 29 14 49 1 30 15 50 1 31 16 17 1 32 16 51 1 33 16 65 1 34 17 18 1 35 17 19 1 36 17 20 1 37 19 52 1 38 19 53 1 39 19 54 1 40 20 21 2 41 20 22 am 42 22 32 1 43 22 23 1 44 23 24 1 45 23 29 1 46 23 25 1 47 25 26 1 48 25 55 1 49 25 56 1 50 26 27 1 51 26 57 1 52 26 58 1 53 27 28 1 54 27 59 1 55 27 60 1 56 28 29 1 57 28 61 1 58 28 62 1 59 29 30 1 60 29 31 1 61 31 32 1 62 31 63 1 63 31 64 1 64 32 33 1 65 32 34 1 66 34 35 2 67 34 36 1 @MOLECULE ZINC12503073 35 36 0 0 0 SMALL USER_CHARGES 2-[[(2S)-1,4-dioxaspiro[4.5]decan-2-yl]methyl]guanidine @ATOM 1 C1 0.0721 0.3750 -1.6708 C.3 1 <0> -0.1258 2 C2 -0.2824 1.1729 -0.4144 C.3 1 <0> -0.1178 3 C3 -1.7039 0.8203 0.0291 C.3 1 <0> -0.1072 4 C4 -2.6844 1.1526 -1.0928 C.3 1 <0> 0.2616 5 C5 -2.3305 0.3724 -2.3563 C.3 1 <0> -0.1472 6 C6 -0.9068 0.7261 -2.7930 C.3 1 <0> -0.1165 7 O1 -2.6652 2.5615 -1.3621 O.3 1 <0> -0.3584 8 C7 -4.0148 2.9476 -1.6822 C.3 1 <0> 0.0271 9 C8 -4.8462 1.6527 -1.5457 C.3 1 <0> 0.0187 10 H1 -4.9801 1.1763 -2.5168 H 1 <0> 0.1014 11 O2 -4.0259 0.8300 -0.6798 O.3 1 <0> -0.3681 12 C9 -6.1989 1.9444 -0.8930 C.3 1 <0> 0.1116 13 C10 -7.3395 0.1501 0.3497 C.cat 1 <0> 0.7474 14 N1 -7.1307 0.8102 1.5375 N.pl3 1 <0> -0.8032 15 N2 -7.9417 -1.0858 0.3468 N.pl3 1 <0> -0.8116 16 H2 0.0084 -0.6912 -1.4538 H 1 <0> 0.0640 17 H3 1.0867 0.6219 -1.9836 H 1 <0> 0.0720 18 H4 0.4186 0.9257 0.3828 H 1 <0> 0.0742 19 H5 -0.2236 2.2392 -0.6325 H 1 <0> 0.0743 20 H6 -1.9604 1.3961 0.9183 H 1 <0> 0.0769 21 H7 -1.7599 -0.2442 0.2570 H 1 <0> 0.0824 22 H8 -3.0295 0.6320 -3.1513 H 1 <0> 0.0665 23 H9 -2.3930 -0.6967 -2.1525 H 1 <0> 0.0816 24 H10 -0.8469 1.7931 -3.0070 H 1 <0> 0.0730 25 H11 -0.6504 0.1608 -3.6890 H 1 <0> 0.0711 26 H12 -4.3698 3.7012 -0.9793 H 1 <0> 0.0903 27 H13 -4.0682 3.3259 -2.7031 H 1 <0> 0.0964 28 H14 -6.0401 2.3671 0.0991 H 1 <0> 0.1117 29 H15 -6.7525 2.6553 -1.5063 H 1 <0> 0.1285 30 H16 -6.8393 1.7354 1.5334 H 1 <0> 0.4360 31 H17 -7.2749 0.3509 2.3796 H 1 <0> 0.4405 32 H18 -8.0890 -1.5515 -0.4912 H 1 <0> 0.4379 33 H19 -8.2194 -1.4919 1.1827 H 1 <0> 0.4374 34 N3 -6.9839 0.6635 -0.8343 N.pl3 1 <0> -0.6819 35 H20 -7.2473 0.1825 -1.7023 H 1 <0> 0.4549 @BOND 1 1 6 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 11 1 12 4 5 1 13 4 7 1 14 5 6 1 15 5 22 1 16 5 23 1 17 6 24 1 18 6 25 1 19 7 8 1 20 8 9 1 21 8 26 1 22 8 27 1 23 9 10 1 24 9 11 1 25 9 12 1 26 12 28 1 27 12 29 1 28 12 34 1 29 13 14 1 30 13 15 1 31 13 34 2 32 14 30 1 33 14 31 1 34 15 32 1 35 15 33 1 36 34 35 1 @MOLECULE ZINC03831564 65 67 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.0248 -2.1494 -8.8417 C.3 1 <0> -0.1515 2 C2 0.8741 -3.2473 -7.7868 C.3 1 <0> 0.0627 3 O1 1.5094 -2.8341 -6.5752 O.3 1 <0> -0.3386 4 C3 1.4674 -3.6905 -5.5424 C.2 1 <0> 0.4278 5 O2 0.9098 -4.7556 -5.6630 O.2 1 <0> -0.4172 6 C4 2.1157 -3.3234 -4.2325 C.3 1 <0> 0.0400 7 H1 3.1976 -3.2874 -4.3601 H 1 <0> 0.1769 8 C5 1.6097 -1.9524 -3.7794 C.3 1 <0> -0.1517 9 C6 2.4256 -1.4804 -2.5743 C.3 1 <0> -0.0898 10 C7 1.9544 -0.1122 -2.1535 C.ar 1 <0> -0.0939 11 C8 2.5331 1.0171 -2.7019 C.ar 1 <0> -0.1107 12 C9 2.1009 2.2721 -2.3160 C.ar 1 <0> -0.1151 13 C10 1.0897 2.3979 -1.3819 C.ar 1 <0> -0.1141 14 C11 0.5104 1.2686 -0.8341 C.ar 1 <0> -0.1143 15 C12 0.9396 0.0136 -1.2233 C.ar 1 <0> -0.1177 16 N1 1.7755 -4.3305 -3.2186 N.4 1 <0> -0.4785 17 C13 0.3262 -4.3145 -2.9796 C.3 1 <0> -0.0109 18 H2 -0.1868 -3.9759 -3.8798 H 1 <0> 0.1854 19 C14 0.0103 -3.3628 -1.8240 C.3 1 <0> -0.1834 20 C15 -0.1404 -5.7037 -2.6281 C.2 1 <0> 0.5501 21 O3 0.6700 -6.5681 -2.3691 O.2 1 <0> -0.5557 22 N2 -1.4581 -5.9855 -2.6016 N.am 1 <0> -0.5484 23 C16 -2.0598 -7.2532 -2.1798 C.3 1 <0> 0.1487 24 H3 -2.2507 -7.2052 -1.1077 H 1 <0> 0.0667 25 C17 -1.1768 -8.4482 -2.4590 C.3 1 <0> -0.1308 26 C18 -1.0066 -8.6722 -3.9616 C.3 1 <0> -0.1090 27 C19 -2.3918 -8.8961 -4.5777 C.3 1 <0> -0.1128 28 C20 -3.2218 -7.6288 -4.3882 C.3 1 <0> -0.1421 29 C21 -3.4112 -7.3360 -2.9131 C.3 1 <0> -0.0930 30 H4 -4.1031 -8.0324 -2.4393 H 1 <0> 0.0943 31 C22 -3.8733 -5.8489 -2.8270 C.3 1 <0> -0.1121 32 C23 -2.5481 -5.0707 -2.9858 C.3 1 <0> 0.0369 33 H5 -2.5475 -4.1980 -2.3327 H 1 <0> 0.0748 34 C24 -2.3765 -4.6421 -4.4203 C.2 1 <0> 0.4806 35 O4 -1.5259 -5.1696 -5.1165 O.co2 1 <0> -0.6496 36 O5 -3.0883 -3.7680 -4.8847 O.co2 1 <0> -0.6758 37 H6 0.5582 -1.2327 -8.4812 H 1 <0> 0.0688 38 H7 2.0832 -1.9689 -9.0296 H 1 <0> 0.0648 39 H8 0.5403 -2.4646 -9.7658 H 1 <0> 0.0851 40 H9 -0.1842 -3.4278 -7.5988 H 1 <0> 0.0879 41 H10 1.3407 -4.1641 -8.1473 H 1 <0> 0.0716 42 H11 1.7189 -1.2373 -4.5947 H 1 <0> 0.1279 43 H12 0.5588 -2.0272 -3.5000 H 1 <0> 0.1073 44 H13 2.2929 -2.1801 -1.7491 H 1 <0> 0.0714 45 H14 3.4804 -1.4340 -2.8453 H 1 <0> 0.0920 46 H15 3.3232 0.9188 -3.4317 H 1 <0> 0.1243 47 H16 2.5535 3.1544 -2.7439 H 1 <0> 0.1251 48 H17 0.7525 3.3784 -1.0798 H 1 <0> 0.1245 49 H18 -0.2794 1.3669 -0.1041 H 1 <0> 0.1252 50 H19 0.4845 -0.8687 -0.7981 H 1 <0> 0.1210 51 H20 2.0524 -5.2440 -3.5457 H 1 <0> 0.4397 52 H21 -0.1782 -2.3638 -2.2172 H 1 <0> 0.1022 53 H22 -0.8733 -3.7168 -1.2929 H 1 <0> 0.1041 54 H23 0.8572 -3.3297 -1.1387 H 1 <0> 0.0863 55 H24 -0.1978 -8.2816 -2.0096 H 1 <0> 0.0919 56 H25 -1.6264 -9.3360 -2.0143 H 1 <0> 0.0638 57 H26 -0.5415 -7.7957 -4.4129 H 1 <0> 0.0724 58 H27 -0.3823 -9.5490 -4.1335 H 1 <0> 0.0524 59 H28 -2.2886 -9.1100 -5.6415 H 1 <0> 0.0566 60 H29 -2.8825 -9.7325 -4.0800 H 1 <0> 0.0516 61 H30 -2.7092 -6.7901 -4.8591 H 1 <0> 0.1124 62 H31 -4.1956 -7.7637 -4.8589 H 1 <0> 0.0536 63 H32 -4.5633 -5.6110 -3.6365 H 1 <0> 0.0896 64 H33 -4.3260 -5.6403 -1.8577 H 1 <0> 0.0679 65 H34 2.2604 -4.1197 -2.3592 H 1 <0> 0.4304 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 40 1 7 2 41 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 1 15 8 42 1 16 8 43 1 17 9 10 1 18 9 44 1 19 9 45 1 20 10 15 ar 21 10 11 ar 22 11 12 ar 23 11 46 1 24 12 13 ar 25 12 47 1 26 13 14 ar 27 13 48 1 28 14 15 ar 29 14 49 1 30 15 50 1 31 16 17 1 32 16 51 1 33 16 65 1 34 17 18 1 35 17 19 1 36 17 20 1 37 19 52 1 38 19 53 1 39 19 54 1 40 20 21 2 41 20 22 am 42 22 32 1 43 22 23 1 44 23 24 1 45 23 29 1 46 23 25 1 47 25 26 1 48 25 55 1 49 25 56 1 50 26 27 1 51 26 57 1 52 26 58 1 53 27 28 1 54 27 59 1 55 27 60 1 56 28 29 1 57 28 61 1 58 28 62 1 59 29 30 1 60 29 31 1 61 31 32 1 62 31 63 1 63 31 64 1 64 32 33 1 65 32 34 1 66 34 35 2 67 34 36 1 @MOLECULE ZINC00001460 33 35 0 0 0 SMALL USER_CHARGES 9-chloro-6-(2-fluorophenyl)-2-methyl-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraen-3-one @ATOM 1 C1 4.6527 -1.0845 2.9196 C.3 1 <0> 0.0585 2 N1 4.3753 -0.5349 1.5903 N.am 1 <0> -0.5544 3 C2 3.3559 -1.1220 0.8560 C.ar 1 <0> 0.1878 4 C3 3.2544 -2.5141 0.8994 C.ar 1 <0> -0.1308 5 C4 2.2659 -3.1687 0.1985 C.ar 1 <0> -0.0648 6 C5 1.3576 -2.4472 -0.5603 C.ar 1 <0> -0.0496 7 C6 1.4434 -1.0745 -0.6154 C.ar 1 <0> -0.0508 8 C7 2.4464 -0.3938 0.0982 C.ar 1 <0> -0.1192 9 C8 2.4800 1.0729 -0.0149 C.2 1 <0> 0.2679 10 N2 3.5505 1.7781 -0.1207 N.2 1 <0> -0.4745 11 C9 4.8790 1.1671 -0.1388 C.3 1 <0> 0.0214 12 C10 5.1213 0.4893 1.1821 C.2 1 <0> 0.5092 13 O1 6.0200 0.8860 1.8935 O.2 1 <0> -0.5098 14 C11 1.1854 1.7909 0.0004 C.ar 1 <0> -0.0941 15 C12 0.7586 2.4903 -1.1289 C.ar 1 <0> -0.0561 16 C13 -0.4461 3.1612 -1.1072 C.ar 1 <0> -0.1291 17 C14 -1.2378 3.1341 0.0280 C.ar 1 <0> -0.0755 18 C15 -0.8230 2.4439 1.1514 C.ar 1 <0> -0.1534 19 C16 0.3853 1.7710 1.1454 C.ar 1 <0> 0.1261 20 F1 0.7908 1.0968 2.2437 F 1 <0> -0.1321 21 Cl1 0.1121 -3.2750 -1.4419 Cl 1 <0> -0.0534 22 H1 5.4714 -0.5302 3.3784 H 1 <0> 0.1025 23 H2 3.7618 -0.9980 3.5417 H 1 <0> 0.0737 24 H3 4.9312 -2.1343 2.8278 H 1 <0> 0.0744 25 H4 3.9585 -3.0832 1.4882 H 1 <0> 0.1459 26 H5 2.1986 -4.2458 0.2400 H 1 <0> 0.1472 27 H6 0.7335 -0.5167 -1.2081 H 1 <0> 0.1458 28 H7 4.9316 0.4317 -0.9416 H 1 <0> 0.0973 29 H8 5.6330 1.9377 -0.2996 H 1 <0> 0.1362 30 H9 1.3726 2.5098 -2.0172 H 1 <0> 0.1375 31 H10 -0.7748 3.7060 -1.9799 H 1 <0> 0.1370 32 H11 -2.1821 3.6582 0.0374 H 1 <0> 0.1379 33 H12 -1.4432 2.4304 2.0355 H 1 <0> 0.1414 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 12 am 6 2 3 1 7 3 8 ar 8 3 4 ar 9 4 5 ar 10 4 25 1 11 5 6 ar 12 5 26 1 13 6 7 ar 14 6 21 1 15 7 8 ar 16 7 27 1 17 8 9 1 18 9 10 2 19 9 14 1 20 10 11 1 21 11 12 1 22 11 28 1 23 11 29 1 24 12 13 2 25 14 19 ar 26 14 15 ar 27 15 16 ar 28 15 30 1 29 16 17 ar 30 16 31 1 31 17 18 ar 32 17 32 1 33 18 19 ar 34 18 33 1 35 19 20 1 @MOLECULE ZINC04062252 51 54 0 0 0 SMALL USER_CHARGES 17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one @ATOM 1 C1 4.6917 4.1049 -3.6403 C.3 1 <0> -0.1996 2 C2 3.8743 3.9795 -2.3805 C.2 1 <0> 0.3588 3 O1 4.3845 3.5621 -1.3687 O.2 1 <0> -0.4478 4 C3 2.4207 4.3750 -2.3833 C.3 1 <0> -0.1313 5 H1 2.2261 4.9234 -3.1965 H 1 <0> 0.0879 6 C4 1.5331 3.1179 -2.3572 C.3 1 <0> -0.1078 7 C5 1.2077 2.8589 -0.8754 C.3 1 <0> -0.1183 8 C6 1.6268 4.1110 -0.1080 C.3 1 <0> -0.0622 9 H2 2.5519 3.8157 0.4557 H 1 <0> 0.0708 10 C7 2.0714 5.1766 -1.1013 C.3 1 <0> -0.0260 11 C8 0.9499 6.1348 -1.4963 C.3 1 <0> -0.1099 12 C9 0.1360 6.6423 -0.3265 C.3 1 <0> -0.1061 13 C10 -0.4068 5.5381 0.5680 C.3 1 <0> -0.0591 14 H3 -0.6661 6.0726 1.5351 H 1 <0> 0.0620 15 C11 0.6547 4.5457 0.9515 C.3 1 <0> -0.0421 16 H4 1.2906 5.0642 1.7224 H 1 <0> 0.0755 17 C12 0.0975 3.3527 1.6846 C.2 1 <0> -0.0893 18 C13 -1.1910 3.0568 1.7081 C.2 1 <0> -0.1555 19 C14 -2.1751 3.8379 0.9704 C.2 1 <0> 0.0327 20 C15 -3.4902 3.5331 1.0775 C.2 1 <0> -0.2496 21 C16 -4.4828 4.2585 0.4039 C.2 1 <0> 0.3872 22 O2 -5.6372 3.8733 0.4212 O.2 1 <0> -0.4710 23 C17 -4.1409 5.5227 -0.3430 C.3 1 <0> -0.1606 24 C18 -2.7934 6.0693 0.1352 C.3 1 <0> -0.1129 25 C19 -1.7240 4.9677 0.0752 C.3 1 <0> -0.0220 26 C20 -1.6362 4.4502 -1.3580 C.3 1 <0> -0.1553 27 C21 3.2953 5.9573 -0.5899 C.3 1 <0> -0.1550 28 H5 5.1112 5.0119 -3.6765 H 1 <0> 0.0859 29 H6 5.4716 3.3434 -3.6447 H 1 <0> 0.0848 30 H7 4.0458 3.9684 -4.5076 H 1 <0> 0.0844 31 H8 2.0744 2.2610 -2.7728 H 1 <0> 0.0671 32 H9 0.6234 3.2915 -2.9318 H 1 <0> 0.0771 33 H10 1.7892 1.9915 -0.5172 H 1 <0> 0.0626 34 H11 0.1532 2.6279 -0.7356 H 1 <0> 0.0760 35 H12 1.4442 7.0142 -1.9605 H 1 <0> 0.0553 36 H13 0.3296 5.6956 -2.2703 H 1 <0> 0.0730 37 H14 0.7520 7.3311 0.2726 H 1 <0> 0.0621 38 H15 -0.6917 7.2582 -0.7011 H 1 <0> 0.0685 39 H16 0.7914 2.7233 2.2350 H 1 <0> 0.1203 40 H17 -1.5307 2.2023 2.2910 H 1 <0> 0.1238 41 H18 -3.7847 2.6924 1.6940 H 1 <0> 0.1311 42 H19 -4.0954 5.3289 -1.3230 H 1 <0> 0.0930 43 H20 -4.9154 6.2771 -0.1403 H 1 <0> 0.0963 44 H21 -2.8726 6.4219 1.1684 H 1 <0> 0.0716 45 H22 -2.4894 6.8965 -0.5094 H 1 <0> 0.0823 46 H23 -0.8028 3.7528 -1.4420 H 1 <0> 0.0785 47 H24 -2.5641 3.9406 -1.6177 H 1 <0> 0.0553 48 H25 -1.4791 5.2878 -2.0376 H 1 <0> 0.0688 49 H26 4.0788 5.2565 -0.3015 H 1 <0> 0.0745 50 H27 3.6653 6.6110 -1.3798 H 1 <0> 0.0541 51 H28 3.0086 6.5574 0.2737 H 1 <0> 0.0603 @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 2 33 17 39 1 34 18 19 1 35 18 40 1 36 19 25 1 37 19 20 2 38 20 21 1 39 20 41 1 40 21 22 2 41 21 23 1 42 23 24 1 43 23 42 1 44 23 43 1 45 24 25 1 46 24 44 1 47 24 45 1 48 25 26 1 49 26 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 27 51 1 @MOLECULE ZINC03831563 65 67 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1618 0.4181 1.3215 C.3 1 <0> -0.1562 2 C2 -0.3148 -0.7817 0.3846 C.3 1 <0> 0.0578 3 O1 0.9163 -1.0074 -0.3051 O.3 1 <0> -0.3323 4 C3 0.9502 -2.0317 -1.1720 C.2 1 <0> 0.4591 5 O2 -0.0328 -2.7140 -1.3397 O.2 1 <0> -0.4747 6 C4 2.2142 -2.3306 -1.9361 C.3 1 <0> 0.0359 7 H1 3.0569 -1.8377 -1.4514 H 1 <0> 0.1730 8 C5 2.0775 -1.8147 -3.3700 C.3 1 <0> -0.1342 9 C6 3.4033 -2.0055 -4.1093 C.3 1 <0> -0.0920 10 C7 3.2686 -1.4973 -5.5216 C.ar 1 <0> -0.0966 11 C8 2.8461 -2.3488 -6.5252 C.ar 1 <0> -0.1129 12 C9 2.7226 -1.8827 -7.8207 C.ar 1 <0> -0.1148 13 C10 3.0211 -0.5649 -8.1125 C.ar 1 <0> -0.1130 14 C11 3.4427 0.2869 -7.1087 C.ar 1 <0> -0.1168 15 C12 3.5622 -0.1782 -5.8125 C.ar 1 <0> -0.1114 16 N1 2.4419 -3.7817 -1.9575 N.4 1 <0> -0.4867 17 C13 2.9619 -4.2150 -0.6537 C.3 1 <0> -0.0214 18 H2 3.8478 -3.6313 -0.4037 H 1 <0> 0.1838 19 C14 1.8915 -4.0021 0.4186 C.3 1 <0> -0.1957 20 C15 3.3247 -5.6763 -0.7181 C.2 1 <0> 0.5277 21 O3 3.0319 -6.3313 -1.6959 O.2 1 <0> -0.5173 22 N2 3.9746 -6.2552 0.3110 N.am 1 <0> -0.5523 23 C16 4.3004 -5.6206 1.5908 C.3 1 <0> 0.1250 24 H3 3.4721 -5.7866 2.2796 H 1 <0> 0.0742 25 C17 4.5351 -4.1320 1.4694 C.3 1 <0> -0.1648 26 C18 5.7902 -3.8343 0.6490 C.3 1 <0> -0.1320 27 C19 6.9884 -4.4931 1.3407 C.3 1 <0> -0.1084 28 C20 6.7818 -6.0059 1.3409 C.3 1 <0> -0.1440 29 C21 5.5358 -6.3696 2.1235 C.3 1 <0> -0.0890 30 H4 5.6713 -6.2435 3.1977 H 1 <0> 0.0969 31 C22 5.1819 -7.8314 1.7112 C.3 1 <0> -0.1140 32 C23 4.4773 -7.6403 0.3496 C.3 1 <0> 0.0622 33 H5 3.6460 -8.3394 0.2584 H 1 <0> 0.0787 34 C24 5.4619 -7.8601 -0.7699 C.2 1 <0> 0.5017 35 O4 5.7644 -6.9363 -1.5059 O.co2 1 <0> -0.6778 36 O5 5.9560 -8.9617 -0.9397 O.co2 1 <0> -0.6811 37 H6 0.6281 0.2159 2.0449 H 1 <0> 0.0717 38 H7 0.0962 1.3030 0.7396 H 1 <0> 0.0718 39 H8 -1.1008 0.5903 1.8476 H 1 <0> 0.0891 40 H9 -0.5727 -1.6665 0.9665 H 1 <0> 0.0785 41 H10 -1.1047 -0.5795 -0.3387 H 1 <0> 0.0791 42 H11 1.2923 -2.3703 -3.8827 H 1 <0> 0.1042 43 H12 1.8206 -0.7555 -3.3521 H 1 <0> 0.1235 44 H13 4.1885 -1.4498 -3.5965 H 1 <0> 0.0961 45 H14 3.6602 -3.0646 -4.1272 H 1 <0> 0.0774 46 H15 2.6129 -3.3784 -6.2973 H 1 <0> 0.1239 47 H16 2.3931 -2.5482 -8.6050 H 1 <0> 0.1263 48 H17 2.9252 -0.2009 -9.1248 H 1 <0> 0.1252 49 H18 3.6763 1.3164 -7.3368 H 1 <0> 0.1256 50 H19 3.8880 0.4883 -5.0275 H 1 <0> 0.1242 51 H20 1.5717 -4.2560 -2.1470 H 1 <0> 0.4367 52 H21 2.1351 -4.5975 1.2985 H 1 <0> 0.1187 53 H22 1.8558 -2.9475 0.6920 H 1 <0> 0.0915 54 H23 0.9209 -4.3095 0.0292 H 1 <0> 0.0950 55 H24 3.6739 -3.6731 0.9839 H 1 <0> 0.0753 56 H25 4.6507 -3.7063 2.4662 H 1 <0> 0.0901 57 H26 5.6770 -4.2414 -0.3558 H 1 <0> 0.0728 58 H27 5.9453 -2.7568 0.5935 H 1 <0> 0.0652 59 H28 7.9027 -4.2490 0.7997 H 1 <0> 0.0642 60 H29 7.0611 -4.1338 2.3672 H 1 <0> 0.0589 61 H30 6.6764 -6.3540 0.3134 H 1 <0> 0.1087 62 H31 7.6483 -6.4865 1.7950 H 1 <0> 0.0624 63 H32 6.0852 -8.4314 1.6008 H 1 <0> 0.0939 64 H33 4.5023 -8.2832 2.4339 H 1 <0> 0.0683 65 H34 3.1114 -4.0065 -2.6781 H 1 <0> 0.4450 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 40 1 7 2 41 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 1 15 8 42 1 16 8 43 1 17 9 10 1 18 9 44 1 19 9 45 1 20 10 15 ar 21 10 11 ar 22 11 12 ar 23 11 46 1 24 12 13 ar 25 12 47 1 26 13 14 ar 27 13 48 1 28 14 15 ar 29 14 49 1 30 15 50 1 31 16 17 1 32 16 51 1 33 16 65 1 34 17 18 1 35 17 19 1 36 17 20 1 37 19 52 1 38 19 53 1 39 19 54 1 40 20 21 2 41 20 22 am 42 22 32 1 43 22 23 1 44 23 24 1 45 23 29 1 46 23 25 1 47 25 26 1 48 25 55 1 49 25 56 1 50 26 27 1 51 26 57 1 52 26 58 1 53 27 28 1 54 27 59 1 55 27 60 1 56 28 29 1 57 28 61 1 58 28 62 1 59 29 30 1 60 29 31 1 61 31 32 1 62 31 63 1 63 31 64 1 64 32 33 1 65 32 34 1 66 34 35 2 67 34 36 1 @MOLECULE ZINC03831562 65 67 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6997 1.7068 -0.3992 C.3 1 <0> -0.1551 2 C2 -0.6626 0.1797 -0.3117 C.3 1 <0> 0.0582 3 O1 0.2400 -0.3318 -1.2945 O.3 1 <0> -0.3288 4 C3 0.3886 -1.6647 -1.3502 C.2 1 <0> 0.4525 5 O2 -0.2272 -2.3736 -0.5899 O.2 1 <0> -0.4689 6 C4 1.3235 -2.2770 -2.3612 C.3 1 <0> 0.0330 7 H1 1.0000 -2.0058 -3.3662 H 1 <0> 0.1789 8 C5 2.7426 -1.7564 -2.1244 C.3 1 <0> -0.1359 9 C6 3.6679 -2.2792 -3.2251 C.3 1 <0> -0.0906 10 C7 5.0656 -1.7665 -2.9918 C.ar 1 <0> -0.0980 11 C8 5.4613 -0.5625 -3.5439 C.ar 1 <0> -0.1112 12 C9 6.7434 -0.0922 -3.3299 C.ar 1 <0> -0.1166 13 C10 7.6298 -0.8256 -2.5635 C.ar 1 <0> -0.1128 14 C11 7.2338 -2.0292 -2.0107 C.ar 1 <0> -0.1148 15 C12 5.9503 -2.4974 -2.2211 C.ar 1 <0> -0.1139 16 N1 1.3083 -3.7391 -2.2197 N.4 1 <0> -0.4818 17 C13 -0.0252 -4.2505 -2.5638 C.3 1 <0> -0.0346 18 H2 -0.7757 -3.7470 -1.9545 H 1 <0> 0.1947 19 C14 -0.3073 -3.9841 -4.0438 C.3 1 <0> -0.1891 20 C15 -0.0775 -5.7335 -2.3015 C.2 1 <0> 0.5314 21 O3 0.9311 -6.3300 -1.9886 O.2 1 <0> -0.5219 22 N2 -1.2451 -6.3971 -2.4145 N.am 1 <0> -0.5522 23 C16 -2.5179 -5.8304 -2.8680 C.3 1 <0> 0.1259 24 H3 -2.5789 -5.9403 -3.9507 H 1 <0> 0.0738 25 C17 -2.6690 -4.3662 -2.5230 C.3 1 <0> -0.1661 26 C18 -2.7605 -4.1599 -1.0111 C.3 1 <0> -0.1243 27 C19 -3.9694 -4.9430 -0.4878 C.3 1 <0> -0.1090 28 C20 -3.7348 -6.4304 -0.7402 C.3 1 <0> -0.1442 29 C21 -3.6131 -6.7021 -2.2264 C.3 1 <0> -0.0890 30 H4 -4.5702 -6.6188 -2.7413 H 1 <0> 0.0965 31 C22 -2.9629 -8.1141 -2.3523 C.3 1 <0> -0.1138 32 C23 -1.4652 -7.8224 -2.1098 C.3 1 <0> 0.0623 33 H5 -0.8536 -8.4410 -2.7666 H 1 <0> 0.0783 34 C24 -1.1180 -8.0986 -0.6696 C.2 1 <0> 0.5002 35 O4 -0.7784 -7.1842 0.0618 O.co2 1 <0> -0.6744 36 O5 -1.1767 -9.2365 -0.2358 O.co2 1 <0> -0.6832 37 H6 0.2985 2.1055 -0.2183 H 1 <0> 0.0707 38 H7 -1.0360 2.0058 -1.3920 H 1 <0> 0.0706 39 H8 -1.3881 2.0970 0.3504 H 1 <0> 0.0891 40 H9 -0.3263 -0.1192 0.6811 H 1 <0> 0.0801 41 H10 -1.6608 -0.2189 -0.4926 H 1 <0> 0.0796 42 H11 2.7374 -0.6666 -2.1414 H 1 <0> 0.1296 43 H12 3.0996 -2.1030 -1.1546 H 1 <0> 0.1011 44 H13 3.6731 -3.3691 -3.2080 H 1 <0> 0.0741 45 H14 3.3109 -1.9327 -4.1949 H 1 <0> 0.0939 46 H15 4.7688 0.0105 -4.1426 H 1 <0> 0.1242 47 H16 7.0528 0.8481 -3.7618 H 1 <0> 0.1256 48 H17 8.6317 -0.4585 -2.3970 H 1 <0> 0.1253 49 H18 7.9264 -2.6023 -1.4122 H 1 <0> 0.1263 50 H19 5.6398 -3.4359 -1.7861 H 1 <0> 0.1235 51 H20 1.9940 -4.1441 -2.8393 H 1 <0> 0.4356 52 H21 -1.2353 -4.4782 -4.3314 H 1 <0> 0.1199 53 H22 -0.4011 -2.9107 -4.2083 H 1 <0> 0.0896 54 H23 0.5135 -4.3736 -4.6460 H 1 <0> 0.0921 55 H24 -1.8085 -3.8182 -2.9068 H 1 <0> 0.0745 56 H25 -3.5745 -3.9806 -2.9915 H 1 <0> 0.0867 57 H26 -1.8513 -4.5270 -0.5349 H 1 <0> 0.0784 58 H27 -2.8874 -3.0996 -0.7924 H 1 <0> 0.0602 59 H28 -4.0839 -4.7671 0.5818 H 1 <0> 0.0626 60 H29 -4.8689 -4.6204 -1.0122 H 1 <0> 0.0565 61 H30 -2.8162 -6.7388 -0.2411 H 1 <0> 0.1093 62 H31 -4.5714 -6.9996 -0.3350 H 1 <0> 0.0614 63 H32 -3.3555 -8.7897 -1.5923 H 1 <0> 0.0933 64 H33 -3.1166 -8.5228 -3.3510 H 1 <0> 0.0682 65 H34 1.5280 -3.9871 -1.2667 H 1 <0> 0.4424 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 40 1 7 2 41 1 8 3 4 1 9 4 5 2 10 4 6 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 1 15 8 42 1 16 8 43 1 17 9 10 1 18 9 44 1 19 9 45 1 20 10 15 ar 21 10 11 ar 22 11 12 ar 23 11 46 1 24 12 13 ar 25 12 47 1 26 13 14 ar 27 13 48 1 28 14 15 ar 29 14 49 1 30 15 50 1 31 16 17 1 32 16 51 1 33 16 65 1 34 17 18 1 35 17 19 1 36 17 20 1 37 19 52 1 38 19 53 1 39 19 54 1 40 20 21 2 41 20 22 am 42 22 32 1 43 22 23 1 44 23 24 1 45 23 29 1 46 23 25 1 47 25 26 1 48 25 55 1 49 25 56 1 50 26 27 1 51 26 57 1 52 26 58 1 53 27 28 1 54 27 59 1 55 27 60 1 56 28 29 1 57 28 61 1 58 28 62 1 59 29 30 1 60 29 31 1 61 31 32 1 62 31 63 1 63 31 64 1 64 32 33 1 65 32 34 1 66 34 35 2 67 34 36 1 @MOLECULE ZINC04215367 62 64 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0171 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.2760 3 C2 0.6048 -0.6061 -1.0540 C.ar 1 <0> 0.2489 4 C3 1.1714 0.1577 -2.0595 C.ar 1 <0> -0.2967 5 C4 1.7875 -0.4643 -3.1379 C.ar 1 <0> 0.3044 6 C5 1.8368 -1.8562 -3.2112 C.ar 1 <0> -0.1598 7 C6 1.2804 -2.6188 -2.2247 C.ar 1 <0> 0.0103 8 C7 0.6619 -2.0064 -1.1291 C.ar 1 <0> -0.2377 9 C8 0.0677 -2.8282 -0.0619 C.2 1 <0> 0.5778 10 O2 -0.4739 -2.2937 0.8871 O.2 1 <0> -0.5075 11 N1 0.1238 -4.1727 -0.1363 N.am 1 <0> -0.7330 12 C9 -0.4675 -4.9905 0.9257 C.3 1 <0> 0.1404 13 H1 -0.3382 -4.4904 1.8855 H 1 <0> 0.1248 14 C10 -1.9606 -5.1884 0.6484 C.3 1 <0> -0.1546 15 C11 -2.1326 -5.9591 -0.6622 C.3 1 <0> -0.0167 16 N2 -1.4758 -7.2674 -0.5545 N.4 1 <0> -0.3759 17 C12 -0.0324 -7.0856 -0.3602 C.3 1 <0> -0.0389 18 C13 0.2219 -6.3574 0.9634 C.3 1 <0> 0.0660 19 H2 -0.1829 -6.9467 1.7862 H 1 <0> 0.1015 20 O3 1.6272 -6.1781 1.1499 O.3 1 <0> -0.3502 21 C14 2.2621 -7.2499 1.8501 C.3 1 <0> 0.0179 22 C15 -1.7100 -8.0340 -1.7855 C.3 1 <0> -0.0062 23 C16 -3.2031 -8.3397 -1.9198 C.3 1 <0> -0.1507 24 C17 -3.4470 -9.1381 -3.2019 C.3 1 <0> 0.0614 25 O4 -4.8416 -9.4236 -3.3273 O.3 1 <0> -0.3099 26 C18 -5.2307 -10.1319 -4.4205 C.ar 1 <0> 0.1104 27 C19 -4.2886 -10.5478 -5.3496 C.ar 1 <0> -0.1786 28 C20 -4.6854 -11.2674 -6.4601 C.ar 1 <0> -0.1136 29 C21 -6.0229 -11.5730 -6.6461 C.ar 1 <0> 0.0730 30 C22 -6.9645 -11.1580 -5.7197 C.ar 1 <0> -0.1109 31 C23 -6.5696 -10.4440 -4.6049 C.ar 1 <0> -0.1155 32 F1 -6.4097 -12.2764 -7.7328 F 1 <0> -0.1339 33 Cl1 2.6089 -2.6229 -4.5639 Cl 1 <0> -0.0623 34 N3 2.3569 0.3038 -4.1485 N.pl3 1 <0> -0.8495 35 H3 1.0053 1.8021 0.0021 H 1 <0> 0.0614 36 H4 -0.5445 1.7859 -0.8732 H 1 <0> 0.0609 37 H5 -0.5275 1.7763 0.9067 H 1 <0> 0.1085 38 H6 1.1342 1.2357 -2.0059 H 1 <0> 0.1464 39 H7 1.3215 -3.6961 -2.2880 H 1 <0> 0.1332 40 H8 0.5557 -4.5989 -0.8931 H 1 <0> 0.3942 41 H9 -2.4106 -5.7534 1.4647 H 1 <0> 0.1026 42 H10 -2.4473 -4.2166 0.5658 H 1 <0> 0.1283 43 H11 -3.1945 -6.1016 -0.8627 H 1 <0> 0.1399 44 H12 -1.6825 -5.3932 -1.4778 H 1 <0> 0.1317 45 H13 0.4563 -8.0596 -0.3377 H 1 <0> 0.1380 46 H14 0.3730 -6.4956 -1.1822 H 1 <0> 0.1341 47 H15 1.8167 -7.3517 2.8397 H 1 <0> 0.0566 48 H16 2.1273 -8.1776 1.2938 H 1 <0> 0.0481 49 H17 3.3265 -7.0381 1.9508 H 1 <0> 0.1042 50 H18 -1.3798 -7.4507 -2.6451 H 1 <0> 0.1356 51 H19 -1.1502 -8.9683 -1.7438 H 1 <0> 0.1368 52 H20 -3.5333 -8.9230 -1.0602 H 1 <0> 0.1013 53 H21 -3.7630 -7.4054 -1.9616 H 1 <0> 0.1013 54 H22 -3.1168 -8.5549 -4.0615 H 1 <0> 0.0741 55 H23 -2.8872 -10.0724 -3.1601 H 1 <0> 0.0740 56 H24 -3.2453 -10.3090 -5.2051 H 1 <0> 0.1353 57 H25 -3.9520 -11.5915 -7.1837 H 1 <0> 0.1422 58 H26 -8.0075 -11.3968 -5.8662 H 1 <0> 0.1482 59 H27 -7.3036 -10.1246 -3.8800 H 1 <0> 0.1439 60 H28 2.3233 1.2719 -4.0992 H 1 <0> 0.4097 61 H29 2.7876 -0.1289 -4.9023 H 1 <0> 0.4089 62 H30 -1.8591 -7.7713 0.2311 H 1 <0> 0.4252 @BOND 1 1 2 1 2 1 35 1 3 1 36 1 4 1 37 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 38 1 10 5 6 ar 11 5 34 1 12 6 7 ar 13 6 33 1 14 7 8 ar 15 7 39 1 16 8 9 1 17 9 10 2 18 9 11 am 19 11 12 1 20 11 40 1 21 12 13 1 22 12 18 1 23 12 14 1 24 14 15 1 25 14 41 1 26 14 42 1 27 15 16 1 28 15 43 1 29 15 44 1 30 16 17 1 31 16 22 1 32 16 62 1 33 17 18 1 34 17 45 1 35 17 46 1 36 18 19 1 37 18 20 1 38 20 21 1 39 21 47 1 40 21 48 1 41 21 49 1 42 22 23 1 43 22 50 1 44 22 51 1 45 23 24 1 46 23 52 1 47 23 53 1 48 24 25 1 49 24 54 1 50 24 55 1 51 25 26 1 52 26 31 ar 53 26 27 ar 54 27 28 ar 55 27 56 1 56 28 29 ar 57 28 57 1 58 29 30 ar 59 29 32 1 60 30 31 ar 61 30 58 1 62 31 59 1 63 34 60 1 64 34 61 1 @MOLECULE ZINC14438802 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0368 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1529 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1099 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0056 5 H2 -1.8434 -0.2532 1.1057 H 1 <0> 0.0727 6 C4 -1.4477 -2.0681 -0.0292 C.3 1 <0> 0.1101 7 H3 -1.5802 -2.5589 0.9350 H 1 <0> 0.0308 8 C5 -2.6565 -2.3036 -0.9221 C.2 1 <0> 0.2977 9 O1 -3.0717 -3.3592 -1.3371 O.2 1 <0> -0.4095 10 C6 -3.2188 -0.9378 -1.1734 C.2 1 <0> 0.4272 11 O2 -4.3493 -0.6892 -1.5351 O.2 1 <0> -0.4492 12 O3 -2.2500 -0.0301 -0.9254 O.3 1 <0> -0.3384 13 O4 -0.2510 -2.5226 -0.6644 O.3 1 <0> -0.8032 14 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.4957 15 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5635 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0495 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0456 18 H6 0.0804 -0.1829 -2.0137 H 1 <0> 0.3520 19 H7 1.3852 2.9853 0.0049 H 1 <0> 0.3688 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 2 15 8 10 1 16 10 11 2 17 10 12 1 18 14 18 1 19 15 19 1 @MOLECULE ZINC03831552 54 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4316 -0.4914 0.0006 C.3 1 <0> -0.1563 2 C2 0.0352 -0.0579 0.0406 C.3 1 <0> -0.1239 3 C3 0.7720 -0.6393 -1.1676 C.3 1 <0> -0.0659 4 H1 1.7862 -0.2447 -1.1074 H 1 <0> 0.0964 5 C4 0.8802 -2.1281 -0.9231 C.ar 1 <0> -0.0251 6 C5 1.4924 -2.4426 0.2632 C.ar 1 <0> -0.1780 7 C6 1.6582 -3.7779 0.6150 C.ar 1 <0> 0.1293 8 C7 1.2063 -4.7891 -0.2315 C.ar 1 <0> 0.0924 9 C8 0.5889 -4.4742 -1.4289 C.ar 1 <0> -0.1339 10 C9 0.4226 -3.1361 -1.7805 C.ar 1 <0> -0.0972 11 C10 -0.2511 -2.9582 -3.0821 C.2 1 <0> 0.2148 12 N1 -0.5579 -1.8414 -3.7002 N.2 1 <0> -0.2875 13 N2 -0.3906 -0.6091 -3.4073 N.2 1 <0> -0.3169 14 C11 0.1418 -0.0085 -2.3948 C.2 1 <0> 0.1606 15 C12 0.1368 1.4978 -2.4396 C.3 1 <0> -0.1192 16 C13 -0.6298 -4.2021 -3.7822 C.ar 1 <0> -0.0439 17 C14 -1.9171 -4.7246 -3.6344 C.ar 1 <0> -0.0863 18 C15 -2.2689 -5.8857 -4.2885 C.ar 1 <0> -0.1708 19 C16 -1.3466 -6.5388 -5.0944 C.ar 1 <0> 0.1100 20 C17 -0.0605 -6.0234 -5.2459 C.ar 1 <0> 0.1027 21 C18 0.2967 -4.8561 -4.5984 C.ar 1 <0> -0.1501 22 O1 0.8409 -6.6659 -6.0359 O.3 1 <0> -0.3028 23 C19 2.1403 -6.0815 -6.1455 C.3 1 <0> 0.0239 24 O2 -1.6981 -7.6833 -5.7367 O.3 1 <0> -0.3033 25 C20 -3.0318 -8.1559 -5.5369 C.3 1 <0> 0.0240 26 O3 1.3736 -6.0919 0.1212 O.3 1 <0> -0.3026 27 C21 0.8877 -7.0785 -0.7912 C.3 1 <0> 0.0241 28 O4 2.2636 -4.0982 1.7885 O.3 1 <0> -0.2992 29 C22 2.7034 -3.0138 2.6087 C.3 1 <0> 0.0225 30 H2 -1.9165 -0.0524 -0.8714 H 1 <0> 0.0552 31 H3 -1.4878 -1.5782 -0.0612 H 1 <0> 0.0534 32 H4 -1.9355 -0.1523 0.9057 H 1 <0> 0.0612 33 H5 0.0934 1.0302 0.0126 H 1 <0> 0.0802 34 H6 0.4970 -0.4230 0.9580 H 1 <0> 0.0739 35 H7 1.8432 -1.6594 0.9189 H 1 <0> 0.1489 36 H8 0.2392 -5.2578 -2.0848 H 1 <0> 0.1525 37 H9 1.0884 1.8526 -2.8354 H 1 <0> 0.0875 38 H10 -0.6743 1.8395 -3.0826 H 1 <0> 0.0879 39 H11 -0.0072 1.8907 -1.4331 H 1 <0> 0.0850 40 H12 -2.6365 -4.2188 -3.0074 H 1 <0> 0.1297 41 H13 -3.2644 -6.2885 -4.1735 H 1 <0> 0.1416 42 H14 1.2913 -4.4529 -4.7190 H 1 <0> 0.1372 43 H15 2.0530 -5.0765 -6.5584 H 1 <0> 0.0565 44 H16 2.6000 -6.0301 -5.1586 H 1 <0> 0.0544 45 H17 2.7590 -6.6920 -6.8032 H 1 <0> 0.1035 46 H18 -3.7399 -7.4001 -5.8766 H 1 <0> 0.0573 47 H19 -3.1807 -9.0745 -6.1045 H 1 <0> 0.1025 48 H20 -3.1922 -8.3537 -4.4770 H 1 <0> 0.0563 49 H21 -0.1855 -6.9481 -0.9298 H 1 <0> 0.0564 50 H22 1.3941 -6.9674 -1.7500 H 1 <0> 0.0555 51 H23 1.0841 -8.0727 -0.3897 H 1 <0> 0.1049 52 H24 3.4285 -2.4135 2.0593 H 1 <0> 0.0577 53 H25 1.8490 -2.3936 2.8797 H 1 <0> 0.0575 54 H26 3.1680 -3.4073 3.5128 H 1 <0> 0.1052 @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 14 1 10 3 5 1 11 5 10 ar 12 5 6 ar 13 6 7 ar 14 6 35 1 15 7 8 ar 16 7 28 1 17 8 9 ar 18 8 26 1 19 9 10 ar 20 9 36 1 21 10 11 1 22 11 12 2 23 11 16 1 24 12 13 1 25 13 14 2 26 14 15 1 27 15 37 1 28 15 38 1 29 15 39 1 30 16 21 ar 31 16 17 ar 32 17 18 ar 33 17 40 1 34 18 19 ar 35 18 41 1 36 19 20 ar 37 19 24 1 38 20 21 ar 39 20 22 1 40 21 42 1 41 22 23 1 42 23 43 1 43 23 44 1 44 23 45 1 45 24 25 1 46 25 46 1 47 25 47 1 48 25 48 1 49 26 27 1 50 27 49 1 51 27 50 1 52 27 51 1 53 28 29 1 54 29 52 1 55 29 53 1 56 29 54 1 @MOLECULE ZINC03831551 18 17 0 0 0 SMALL USER_CHARGES @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> -0.0711 3 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.1089 4 C3 0.7074 -0.4901 -1.2379 C.2 1 <0> 0.5223 5 O1 0.0664 -0.7818 -2.2252 O.2 1 <0> -0.5351 6 N1 2.0506 -0.6005 -1.2495 N.am 1 <0> -0.6918 7 C4 2.7363 -1.0730 -2.4548 C.3 1 <0> 0.0514 8 C5 4.2225 -1.1049 -2.2074 C.2 1 <0> 0.4908 9 O2 4.6677 -0.7645 -1.1245 O.co2 1 <0> -0.6925 10 O3 4.9798 -1.4711 -3.0900 O.co2 1 <0> -0.6868 11 S1 -1.6997 -0.6320 0.0149 S.3 1 <0> -0.1811 12 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0766 13 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0772 14 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0622 15 H5 2.5633 -0.3672 -0.4598 H 1 <0> 0.4085 16 H6 2.3875 -2.0757 -2.7018 H 1 <0> 0.0686 17 H7 2.5204 -0.3987 -3.2836 H 1 <0> 0.0679 18 H8 -2.2200 -0.1385 1.1528 H 1 <0> 0.0679 @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 2 9 4 6 am 10 6 7 1 11 6 15 1 12 7 8 1 13 7 16 1 14 7 17 1 15 8 9 2 16 8 10 1 17 11 18 1 @MOLECULE ZINC03831544 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0555 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.2608 3 C2 -1.3751 -0.5105 0.0036 C.3 1 <0> -0.0090 4 C3 -2.1586 0.1094 1.1625 C.3 1 <0> 0.0767 5 H1 -2.1196 1.1962 1.0889 H 1 <0> 0.0859 6 C4 -1.5299 -0.3380 2.4884 C.3 1 <0> -0.1196 7 C5 -0.0453 -0.0455 2.4249 C.2 1 <0> -0.1511 8 C6 0.5796 0.5890 3.4323 C.2 1 <0> 0.1286 9 C7 -0.1833 1.0125 4.6250 C.2 1 <0> -0.1581 10 C8 -0.0650 0.5864 5.9213 C.2 1 <0> -0.1041 11 C9 -0.8956 1.1312 6.8756 C.2 1 <0> -0.1626 12 C10 -1.8033 2.0705 6.5045 C.2 1 <0> -0.1443 13 S1 -1.4939 2.2183 4.7525 S.3 1 <0> 0.0566 14 C11 2.0292 0.8629 3.3468 C.2 1 <0> -0.1714 15 C12 2.6778 2.0678 3.2869 C.2 1 <0> -0.1056 16 C13 4.0531 2.0763 3.2108 C.2 1 <0> -0.1661 17 C14 4.7223 0.8947 3.1975 C.2 1 <0> -0.1441 18 S2 3.3914 -0.2904 3.3025 S.3 1 <0> 0.0671 19 C15 0.7134 -0.4896 1.1936 C.3 1 <0> 0.0364 20 O1 -3.5189 -0.3249 1.1062 O.3 1 <0> -0.3659 21 C16 -4.4529 0.6198 1.6328 C.3 1 <0> 0.0247 22 C17 0.6930 -0.4763 -1.2053 C.3 1 <0> -0.0448 23 H2 1.0047 1.8421 0.0024 H 1 <0> 0.1248 24 H3 -0.5450 1.8259 -0.8730 H 1 <0> 0.1266 25 H4 -0.5280 1.8163 0.9069 H 1 <0> 0.1208 26 H5 -1.8571 -0.2508 -0.9389 H 1 <0> 0.1385 27 H6 -1.3618 -1.5947 0.1148 H 1 <0> 0.1385 28 H7 -1.9791 0.2141 3.3140 H 1 <0> 0.1056 29 H8 -1.6891 -1.4070 2.6295 H 1 <0> 0.1079 30 H9 0.6653 -0.1625 6.1900 H 1 <0> 0.1383 31 H10 -0.8260 0.8150 7.9059 H 1 <0> 0.1453 32 H11 -2.5238 2.5963 7.1134 H 1 <0> 0.1953 33 H12 2.1215 2.9935 3.2988 H 1 <0> 0.1388 34 H13 4.5923 3.0107 3.1620 H 1 <0> 0.1453 35 H14 5.7863 0.7177 3.1422 H 1 <0> 0.1956 36 H15 0.7666 -1.5781 1.1695 H 1 <0> 0.1436 37 H16 1.7201 -0.0723 1.2139 H 1 <0> 0.1377 38 H17 -4.3882 1.5490 1.0667 H 1 <0> 0.0516 39 H18 -5.4621 0.2156 1.5537 H 1 <0> 0.1028 40 H19 -4.2207 0.8152 2.6797 H 1 <0> 0.0532 41 H20 1.7154 -0.0985 -1.2100 H 1 <0> 0.1250 42 H21 0.7083 -1.5662 -1.2123 H 1 <0> 0.1252 43 H22 0.1679 -0.1147 -2.0893 H 1 <0> 0.1265 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 19 1 6 2 3 1 7 2 22 1 8 3 4 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 6 1 13 4 20 1 14 6 7 1 15 6 28 1 16 6 29 1 17 7 8 2 18 7 19 1 19 8 9 1 20 8 14 1 21 9 13 1 22 9 10 2 23 10 11 1 24 10 30 1 25 11 12 2 26 11 31 1 27 12 13 1 28 12 32 1 29 14 18 1 30 14 15 2 31 15 16 1 32 15 33 1 33 16 17 2 34 16 34 1 35 17 18 1 36 17 35 1 37 19 36 1 38 19 37 1 39 20 21 1 40 21 38 1 41 21 39 1 42 21 40 1 43 22 41 1 44 22 42 1 45 22 43 1 @MOLECULE ZINC03831541 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6911 1.1133 -0.3101 C.3 1 <0> -0.1113 2 C2 0.3633 -0.3318 0.0708 C.3 1 <0> 0.0135 3 C3 -1.0687 -0.4563 0.6745 C.3 1 <0> 0.0250 4 H1 -1.2789 0.4184 1.2901 H 1 <0> 0.0948 5 N1 -1.1621 -1.6633 1.4976 N.am 1 <0> -0.5169 6 C4 0.0505 -2.0170 2.2485 C.3 1 <0> 0.1114 7 H2 -0.0320 -2.0296 3.3353 H 1 <0> 0.1513 8 S1 1.3241 -0.8810 1.5526 S.3 1 <0> -0.3395 9 C5 0.0130 -3.3735 1.5590 C.3 1 <0> 0.0752 10 H3 -0.1412 -4.2112 2.2390 H 1 <0> 0.1312 11 C6 -1.2458 -2.8690 0.9201 C.2 1 <0> 0.4856 12 O1 -2.0469 -3.3695 0.1594 O.2 1 <0> -0.3859 13 N2 1.1143 -3.5926 0.6180 N.am 1 <0> -0.6836 14 C7 1.5274 -4.8459 0.3441 C.2 1 <0> 0.5533 15 O2 0.9875 -5.7923 0.8767 O.2 1 <0> -0.5582 16 C8 2.6602 -5.0712 -0.6239 C.3 1 <0> -0.1335 17 H4 3.5571 -4.5728 -0.2560 H 1 <0> 0.0934 18 C9 2.9241 -6.5493 -0.7530 C.2 1 <0> -0.0762 19 C10 4.1585 -7.0734 -0.4179 C.2 1 <0> -0.1239 20 C11 4.3630 -8.4072 -0.5457 C.2 1 <0> -0.2018 21 S2 2.7812 -8.9665 -1.1560 S.3 1 <0> -0.0177 22 C12 1.9528 -7.3855 -1.1942 C.2 1 <0> -0.1139 23 C13 2.2892 -4.5076 -1.9714 C.2 1 <0> 0.5066 24 O3 1.2054 -3.9725 -2.1309 O.co2 1 <0> -0.6572 25 O4 3.0729 -4.5867 -2.9020 O.co2 1 <0> -0.6852 26 C14 -2.0771 -0.5352 -0.4426 C.2 1 <0> 0.5004 27 O5 -2.9293 -1.4071 -0.4341 O.co2 1 <0> -0.6436 28 O6 -2.0407 0.2727 -1.3550 O.co2 1 <0> -0.6867 29 C15 0.5619 -1.2801 -1.1133 C.3 1 <0> -0.1418 30 H5 1.7482 1.1912 -0.5641 H 1 <0> 0.0547 31 H6 0.0883 1.4083 -1.1690 H 1 <0> 0.0944 32 H7 0.4703 1.7699 0.5314 H 1 <0> 0.0561 33 H8 1.5461 -2.8356 0.1920 H 1 <0> 0.4171 34 H9 4.9484 -6.4297 -0.0599 H 1 <0> 0.1264 35 H10 5.2522 -8.9824 -0.3336 H 1 <0> 0.1768 36 H11 0.9407 -7.1550 -1.4924 H 1 <0> 0.1798 37 H12 1.6233 -1.3446 -1.3530 H 1 <0> 0.0584 38 H13 0.1874 -2.2700 -0.8528 H 1 <0> 0.0878 39 H14 0.0166 -0.9012 -1.9777 H 1 <0> 0.0836 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 3 1 7 2 29 1 8 3 4 1 9 3 5 1 10 3 26 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 33 1 22 14 15 2 23 14 16 1 24 16 17 1 25 16 18 1 26 16 23 1 27 18 22 2 28 18 19 1 29 19 20 2 30 19 34 1 31 20 21 1 32 20 35 1 33 21 22 1 34 22 36 1 35 23 24 2 36 23 25 1 37 26 27 2 38 26 28 1 39 29 37 1 40 29 38 1 41 29 39 1 @MOLECULE ZINC14438802 19 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0444 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1063 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1048 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.0156 5 H2 -2.0404 -0.1695 -0.6850 H 1 <0> 0.1059 6 C4 -1.4193 -2.0764 0.1495 C.3 1 <0> 0.1120 7 H3 -0.4569 -2.4616 -0.1875 H 1 <0> 0.0505 8 C5 -1.6442 -2.3944 1.6226 C.2 1 <0> 0.2962 9 O1 -1.3230 -3.3852 2.2342 O.2 1 <0> -0.4123 10 C6 -2.3608 -1.1779 2.1288 C.2 1 <0> 0.4414 11 O2 -3.1468 -1.1526 3.0520 O.2 1 <0> -0.4497 12 O3 -1.9863 -0.1193 1.3885 O.3 1 <0> -0.3319 13 O4 -2.4811 -2.5951 -0.6540 O.3 1 <0> -0.8400 14 O5 0.5662 -0.4660 -1.2270 O.3 1 <0> -0.5367 15 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5662 16 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0498 17 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0615 18 H6 0.0804 -0.1829 -2.0137 H 1 <0> 0.3748 19 H7 1.3852 2.9853 0.0049 H 1 <0> 0.3733 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 4 1 7 2 14 1 8 4 5 1 9 4 12 1 10 4 6 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 2 15 8 10 1 16 10 11 2 17 10 12 1 18 14 18 1 19 15 19 1 @MOLECULE ZINC03831540 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1234 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> 0.0283 4 H1 1.7655 0.1146 -1.2616 H 1 <0> 0.0788 5 N1 1.4152 -1.8973 -0.7968 N.am 1 <0> -0.5093 6 C4 1.5639 -2.1961 0.6340 C.3 1 <0> 0.1057 7 H2 1.1313 -3.1348 0.9800 H 1 <0> 0.1489 8 S1 0.9226 -0.6800 1.4567 S.3 1 <0> -0.3090 9 C5 3.0673 -2.2015 0.4210 C.3 1 <0> 0.0880 10 H3 3.5574 -3.1223 0.7376 H 1 <0> 0.1301 11 C6 2.7129 -2.1678 -1.0358 C.2 1 <0> 0.4955 12 O1 3.3561 -2.3252 -2.0520 O.2 1 <0> -0.4371 13 N2 3.7428 -0.9941 0.9027 N.am 1 <0> -0.6782 14 C7 5.0446 -1.0426 1.2482 C.2 1 <0> 0.5555 15 O2 5.6569 -2.0859 1.1604 O.2 1 <0> -0.5556 16 C8 5.7395 0.1994 1.7437 C.3 1 <0> -0.1314 17 H4 5.2414 0.5599 2.6438 H 1 <0> 0.0964 18 C9 7.1775 -0.1217 2.0598 C.2 1 <0> -0.0769 19 C10 7.6701 0.0519 3.3396 C.2 1 <0> -0.1244 20 C11 8.9684 -0.2463 3.5904 C.2 1 <0> -0.2003 21 S2 9.5380 -0.7915 1.9887 S.3 1 <0> -0.0153 22 C12 8.0059 -0.5904 1.0947 C.2 1 <0> -0.1157 23 C13 5.6849 1.2643 0.6788 C.2 1 <0> 0.5090 24 O3 5.1330 1.0358 -0.3841 O.co2 1 <0> -0.6672 25 O4 6.1928 2.3543 0.8800 O.co2 1 <0> -0.6821 26 C14 0.1332 -0.6267 -2.4112 C.2 1 <0> 0.5183 27 O5 0.1177 0.3290 -3.1682 O.co2 1 <0> -0.6872 28 O6 -0.4864 -1.6381 -2.6935 O.co2 1 <0> -0.6681 29 C15 -1.4126 -0.5802 -0.0861 C.3 1 <0> -0.1183 30 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0714 31 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0837 32 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0615 33 H8 3.2531 -0.1597 0.9729 H 1 <0> 0.4165 34 H9 7.0302 0.4201 4.1279 H 1 <0> 0.1271 35 H10 9.5161 -0.1728 4.5183 H 1 <0> 0.1775 36 H11 7.7942 -0.7894 0.0545 H 1 <0> 0.1791 37 H12 -1.8843 -0.2455 -1.0100 H 1 <0> 0.0754 38 H13 -1.3627 -1.6690 -0.0774 H 1 <0> 0.0675 39 H14 -1.9986 -0.2365 0.7662 H 1 <0> 0.0533 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 3 1 7 2 29 1 8 3 4 1 9 3 5 1 10 3 26 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 33 1 22 14 15 2 23 14 16 1 24 16 17 1 25 16 18 1 26 16 23 1 27 18 22 2 28 18 19 1 29 19 20 2 30 19 34 1 31 20 21 1 32 20 35 1 33 21 22 1 34 22 36 1 35 23 24 2 36 23 25 1 37 26 27 2 38 26 28 1 39 29 37 1 40 29 38 1 41 29 39 1 @MOLECULE ZINC03831539 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1256 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0365 3 C3 0.9183 -0.5578 -1.1267 C.3 1 <0> 0.0265 4 H1 0.6386 -1.5894 -1.3403 H 1 <0> 0.0701 5 N1 2.3300 -0.5140 -0.7328 N.am 1 <0> -0.5003 6 C4 2.6021 -0.6262 0.7066 C.3 1 <0> 0.1144 7 H2 3.2802 0.1147 1.1302 H 1 <0> 0.1432 8 S1 0.9226 -0.6800 1.4567 S.3 1 <0> -0.3224 9 C5 3.2061 -1.9917 0.4306 C.3 1 <0> 0.0935 10 H3 2.5614 -2.8263 0.7063 H 1 <0> 0.1499 11 C6 3.0979 -1.5857 -1.0089 C.2 1 <0> 0.4919 12 O1 3.5380 -2.0500 -2.0393 O.2 1 <0> -0.4291 13 N2 4.5821 -2.1436 0.9098 N.am 1 <0> -0.6927 14 C7 5.0635 -3.3688 1.1993 C.2 1 <0> 0.5563 15 O2 4.3575 -4.3454 1.0632 O.2 1 <0> -0.5522 16 C8 6.4790 -3.5251 1.6922 C.3 1 <0> -0.1322 17 H4 6.6044 -2.9668 2.6200 H 1 <0> 0.0958 18 C9 6.7663 -4.9834 1.9407 C.2 1 <0> -0.0782 19 C10 7.1205 -5.4235 3.2022 C.2 1 <0> -0.1252 20 C11 7.3724 -6.7419 3.3918 C.2 1 <0> -0.1998 21 S2 7.1090 -7.4071 1.7561 S.3 1 <0> -0.0139 22 C12 6.6757 -5.8840 0.9317 C.2 1 <0> -0.1156 23 C13 7.4339 -2.9948 0.6539 C.2 1 <0> 0.5078 24 O3 7.0048 -2.5328 -0.3896 O.co2 1 <0> -0.6657 25 O4 8.6356 -3.0278 0.8574 O.co2 1 <0> -0.6836 26 C14 0.7281 0.2728 -2.3697 C.2 1 <0> 0.5151 27 O5 1.6205 1.0100 -2.7527 O.co2 1 <0> -0.6571 28 O6 -0.3182 0.2076 -2.9923 O.co2 1 <0> -0.6936 29 C15 -1.4126 -0.5802 -0.0861 C.3 1 <0> -0.1199 30 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0668 31 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0767 32 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0572 33 H8 5.1468 -1.3625 1.0187 H 1 <0> 0.4083 34 H9 7.1959 -4.7274 4.0245 H 1 <0> 0.1269 35 H10 7.6585 -7.2563 4.2973 H 1 <0> 0.1776 36 H11 6.4111 -5.7220 -0.1028 H 1 <0> 0.1794 37 H12 -1.8843 -0.2455 -1.0100 H 1 <0> 0.0912 38 H13 -1.3627 -1.6690 -0.0774 H 1 <0> 0.0625 39 H14 -1.9986 -0.2365 0.7662 H 1 <0> 0.0596 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 3 1 7 2 29 1 8 3 4 1 9 3 5 1 10 3 26 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 33 1 22 14 15 2 23 14 16 1 24 16 17 1 25 16 18 1 26 16 23 1 27 18 22 2 28 18 19 1 29 19 20 2 30 19 34 1 31 20 21 1 32 20 35 1 33 21 22 1 34 22 36 1 35 23 24 2 36 23 25 1 37 26 27 2 38 26 28 1 39 29 37 1 40 29 38 1 41 29 39 1 @MOLECULE ZINC03831538 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6449 0.7790 0.3828 C.3 1 <0> -0.1107 2 C2 -0.0865 -0.6086 0.0606 C.3 1 <0> 0.0156 3 C3 0.9248 -0.5601 -1.1249 C.3 1 <0> 0.0208 4 H1 1.5144 0.3544 -1.0600 H 1 <0> 0.0974 5 N1 1.8178 -1.7187 -1.0692 N.am 1 <0> -0.5103 6 C4 2.1938 -2.1684 0.2783 C.3 1 <0> 0.1187 7 H2 3.2538 -2.1311 0.5297 H 1 <0> 0.1470 8 S1 1.0737 -1.1985 1.3746 S.3 1 <0> -0.3363 9 C5 1.6404 -3.5386 -0.0863 C.3 1 <0> 0.0844 10 H3 0.7386 -3.8115 0.4617 H 1 <0> 0.1406 11 C6 1.3747 -2.9302 -1.4303 C.2 1 <0> 0.4872 12 O1 0.9237 -3.3727 -2.4656 O.2 1 <0> -0.3854 13 N2 2.6480 -4.6020 -0.1005 N.am 1 <0> -0.6895 14 C7 2.2786 -5.8831 0.0968 C.2 1 <0> 0.5549 15 O2 1.1120 -6.1555 0.2862 O.2 1 <0> -0.5515 16 C8 3.3150 -6.9770 0.0822 C.3 1 <0> -0.1314 17 H4 4.0503 -6.7913 0.8652 H 1 <0> 0.0949 18 C9 2.6466 -8.3055 0.3255 C.2 1 <0> -0.0788 19 C10 2.9972 -9.0777 1.4171 C.2 1 <0> -0.1245 20 C11 2.3767 -10.2678 1.6069 C.2 1 <0> -0.2013 21 S2 1.2578 -10.3267 0.2171 S.3 1 <0> -0.0143 22 C12 1.6887 -8.7587 -0.5197 C.2 1 <0> -0.1141 23 C13 4.0033 -6.9989 -1.2582 C.2 1 <0> 0.5074 24 O3 3.6820 -6.2003 -2.1217 O.co2 1 <0> -0.6645 25 O4 4.8815 -7.8153 -1.4793 O.co2 1 <0> -0.6850 26 C14 0.1684 -0.5757 -2.4282 C.2 1 <0> 0.4966 27 O5 -0.7646 0.1901 -2.6008 O.co2 1 <0> -0.6914 28 O6 0.4893 -1.3540 -3.3100 O.co2 1 <0> -0.6356 29 C15 -1.2089 -1.6166 -0.1947 C.3 1 <0> -0.1372 30 H5 0.1778 1.4864 0.4871 H 1 <0> 0.0593 31 H6 -1.3021 1.1025 -0.4243 H 1 <0> 0.0936 32 H7 -1.2081 0.7365 1.3150 H 1 <0> 0.0531 33 H8 3.5810 -4.3842 -0.2520 H 1 <0> 0.4066 34 H9 3.7545 -8.7380 2.1082 H 1 <0> 0.1264 35 H10 2.5219 -10.9924 2.3944 H 1 <0> 0.1772 36 H11 1.2903 -8.2926 -1.4088 H 1 <0> 0.1799 37 H12 -1.8050 -1.2886 -1.0463 H 1 <0> 0.0886 38 H13 -0.7774 -2.5945 -0.4083 H 1 <0> 0.0512 39 H14 -1.8439 -1.6847 0.6886 H 1 <0> 0.0604 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 3 1 7 2 29 1 8 3 4 1 9 3 5 1 10 3 26 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 33 1 22 14 15 2 23 14 16 1 24 16 17 1 25 16 18 1 26 16 23 1 27 18 22 2 28 18 19 1 29 19 20 2 30 19 34 1 31 20 21 1 32 20 35 1 33 21 22 1 34 22 36 1 35 23 24 2 36 23 25 1 37 26 27 2 38 26 28 1 39 29 37 1 40 29 38 1 41 29 39 1 @MOLECULE ZINC03831531 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.7141 -2.0171 1.0973 C.3 1 <0> -0.1034 2 C2 1.3593 -1.9564 0.4401 C.2 1 <0> -0.0875 3 C3 1.1444 -2.5551 -0.7816 C.2 1 <0> -0.1542 4 C4 -0.0885 -2.4823 -1.3464 C.2 1 <0> -0.1580 5 S1 -1.0004 -1.5412 -0.1341 S.3 1 <0> 0.0388 6 C5 0.3166 -1.3097 1.0489 C.2 1 <0> -0.1285 7 C6 0.2892 -0.6031 2.3465 C.2 1 <0> 0.0736 8 C7 0.3824 0.7377 2.3840 C.2 1 <0> -0.1329 9 C8 0.3918 1.5285 1.1012 C.3 1 <0> -0.1183 10 C9 -0.7567 2.5393 1.1168 C.3 1 <0> -0.0062 11 N1 -0.7759 3.2784 -0.1526 N.4 1 <0> -0.3809 12 C10 -1.1324 2.3641 -1.2441 C.3 1 <0> -0.0090 13 C11 -1.0748 3.1101 -2.5788 C.3 1 <0> -0.1441 14 C12 -2.0632 4.2794 -2.5469 C.3 1 <0> -0.1090 15 C13 -1.7272 5.1867 -1.3599 C.3 1 <0> -0.1782 16 H1 -0.7321 5.6102 -1.4957 H 1 <0> 0.0846 17 C14 -1.7606 4.3637 -0.0703 C.3 1 <0> 0.0160 18 C15 -2.7401 6.2993 -1.2743 C.2 1 <0> 0.4994 19 O1 -3.6471 6.3617 -2.0867 O.co2 1 <0> -0.6676 20 O2 -2.6527 7.1369 -0.3926 O.co2 1 <0> -0.6815 21 C16 0.1594 -1.3702 3.6029 C.2 1 <0> -0.1394 22 C17 -0.0698 -2.7093 3.7768 C.2 1 <0> -0.0862 23 C18 -0.1525 -3.2058 5.0590 C.2 1 <0> -0.1590 24 C19 -0.0050 -2.3564 6.1082 C.2 1 <0> -0.1569 25 S2 0.2683 -0.7939 5.2892 S.3 1 <0> 0.0613 26 C20 -0.2290 -3.6219 2.5881 C.3 1 <0> -0.1114 27 H2 2.7419 -2.8533 1.7959 H 1 <0> 0.0729 28 H3 3.4816 -2.1543 0.3356 H 1 <0> 0.0689 29 H4 2.8987 -1.0875 1.6358 H 1 <0> 0.0676 30 H5 1.9462 -3.0755 -1.2842 H 1 <0> 0.1399 31 H6 -0.4294 -2.8888 -2.2871 H 1 <0> 0.1906 32 H7 0.4506 1.2479 3.3334 H 1 <0> 0.1362 33 H8 1.3401 2.0576 1.0074 H 1 <0> 0.1002 34 H9 0.2683 0.8514 0.2560 H 1 <0> 0.0944 35 H10 -1.7025 2.0127 1.2449 H 1 <0> 0.1279 36 H11 -0.6150 3.2375 1.9417 H 1 <0> 0.1334 37 H12 -0.4300 1.5308 -1.2635 H 1 <0> 0.1200 38 H13 -2.1414 1.9839 -1.0841 H 1 <0> 0.1254 39 H14 -0.0661 3.4905 -2.7400 H 1 <0> 0.0798 40 H15 -1.3416 2.4300 -3.3878 H 1 <0> 0.1031 41 H16 -1.9855 4.8478 -3.4737 H 1 <0> 0.0880 42 H17 -3.0777 3.8962 -2.4370 H 1 <0> 0.0796 43 H18 -2.7562 3.9410 0.0647 H 1 <0> 0.1211 44 H19 -1.5220 5.0068 0.7769 H 1 <0> 0.1319 45 H20 -0.3328 -4.2572 5.2277 H 1 <0> 0.1384 46 H21 -0.0401 -2.5715 7.1660 H 1 <0> 0.1910 47 H22 0.7545 -3.9162 2.2218 H 1 <0> 0.0708 48 H23 -0.7872 -4.5100 2.8841 H 1 <0> 0.0649 49 H24 -0.7694 -3.0994 1.7987 H 1 <0> 0.0750 50 H25 0.1384 3.6677 -0.3277 H 1 <0> 0.4177 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 6 2 6 2 3 1 7 3 4 2 8 3 30 1 9 4 5 1 10 4 31 1 11 5 6 1 12 6 7 1 13 7 8 2 14 7 21 1 15 8 9 1 16 8 32 1 17 9 10 1 18 9 33 1 19 9 34 1 20 10 11 1 21 10 35 1 22 10 36 1 23 11 17 1 24 11 12 1 25 11 50 1 26 12 13 1 27 12 37 1 28 12 38 1 29 13 14 1 30 13 39 1 31 13 40 1 32 14 15 1 33 14 41 1 34 14 42 1 35 15 16 1 36 15 17 1 37 15 18 1 38 17 43 1 39 17 44 1 40 18 19 2 41 18 20 1 42 21 25 1 43 21 22 2 44 22 23 1 45 22 26 1 46 23 24 2 47 23 45 1 48 24 25 1 49 24 46 1 50 26 47 1 51 26 48 1 52 26 49 1 @MOLECULE ZINC01683250 30 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1160 0.3514 -1.2383 C.3 1 <0> -0.1843 2 C2 0.2449 -1.1134 -0.8157 C.3 1 <0> 0.0238 3 H1 -0.7401 -1.5802 -0.8177 H 1 <0> 0.1389 4 C3 0.8418 -1.1877 0.5911 C.3 1 <0> -0.1431 5 C4 0.8554 -2.6430 1.0631 C.3 1 <0> -0.1037 6 C5 1.4432 -2.7163 2.4488 C.2 1 <0> -0.1997 7 C6 0.7406 -3.2208 3.4325 C.2 1 <0> -0.0957 8 C7 -0.6994 -3.6056 3.2101 C.3 1 <0> -0.1311 9 C8 1.3722 -3.4164 4.7867 C.3 1 <0> -0.1297 10 N1 1.1232 -1.8194 -1.7582 N.4 1 <0> -0.5097 11 C9 0.4929 -1.8516 -3.0847 C.3 1 <0> -0.0516 12 H2 1.1010 0.8182 -1.2363 H 1 <0> 0.0820 13 H3 -0.3092 0.4044 -2.2405 H 1 <0> 0.0825 14 H4 -0.5357 0.8753 -0.5390 H 1 <0> 0.1060 15 H5 1.8610 -0.8017 0.5743 H 1 <0> 0.0894 16 H6 0.2380 -0.5899 1.2740 H 1 <0> 0.1123 17 H7 -0.1638 -3.0291 1.0799 H 1 <0> 0.0860 18 H8 1.4591 -3.2408 0.3802 H 1 <0> 0.0628 19 H9 2.4438 -2.3528 2.6308 H 1 <0> 0.1144 20 H10 -0.7464 -4.6122 2.7945 H 1 <0> 0.0720 21 H11 -1.2334 -3.5793 4.1599 H 1 <0> 0.0708 22 H12 -1.1598 -2.9037 2.5148 H 1 <0> 0.0655 23 H13 1.2294 -2.5181 5.3874 H 1 <0> 0.0737 24 H14 0.9054 -4.2654 5.2862 H 1 <0> 0.0705 25 H15 2.4386 -3.6071 4.6661 H 1 <0> 0.0672 26 H16 2.0082 -1.3385 -1.8179 H 1 <0> 0.4279 27 H17 -0.4632 -2.3711 -3.0201 H 1 <0> 0.1235 28 H18 0.3296 -0.8322 -3.4342 H 1 <0> 0.1252 29 H19 1.1446 -2.3754 -3.7840 H 1 <0> 0.1266 30 H20 1.2744 -2.7631 -1.4346 H 1 <0> 0.4278 @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 10 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 19 1 16 7 8 1 17 7 9 1 18 8 20 1 19 8 21 1 20 8 22 1 21 9 23 1 22 9 24 1 23 9 25 1 24 10 11 1 25 10 26 1 26 10 30 1 27 11 27 1 28 11 28 1 29 11 29 1 @MOLECULE ZINC03831529 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0859 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.2557 3 C3 -1.1526 -0.7039 0.0037 C.2 1 <0> 0.1667 4 N1 -1.1160 -2.0718 -0.0039 N.am 1 <0> -0.5304 5 C4 0.0598 -2.7257 -0.0125 C.2 1 <0> 0.6975 6 O1 0.0693 -3.9416 -0.0187 O.2 1 <0> -0.5232 7 N2 1.2256 -2.0531 -0.0148 N.am 1 <0> -0.6597 8 H1 2.0644 -2.5402 -0.0217 H 1 <0> 0.4316 9 C5 1.2322 -0.7047 -0.0135 C.2 1 <0> 0.5531 10 O2 2.2865 -0.0953 -0.0208 O.2 1 <0> -0.5085 11 C6 -2.3687 -2.8312 -0.0021 C.3 1 <0> 0.3083 12 H2 -3.2186 -2.1576 0.1071 H 1 <0> 0.1220 13 C7 -2.4999 -3.6553 -1.3076 C.3 1 <0> -0.1972 14 C8 -3.4487 -4.7939 -0.8435 C.3 1 <0> 0.0822 15 H3 -3.2826 -5.6993 -1.4272 H 1 <0> 0.0919 16 C9 -3.0189 -5.0003 0.6249 C.3 1 <0> 0.1014 17 H4 -2.3330 -5.8445 0.6943 H 1 <0> 0.1061 18 O3 -2.3621 -3.8014 1.0573 O.3 1 <0> -0.3524 19 C10 -4.2507 -5.2597 1.4947 C.3 1 <0> 0.0762 20 O4 -3.8367 -5.5644 2.8280 O.3 1 <0> -0.5694 21 O5 -4.8147 -4.3825 -0.9248 O.3 1 <0> -0.5555 22 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0816 23 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0716 24 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0720 25 H8 -2.1006 -0.1866 0.0113 H 1 <0> 0.1792 26 H9 -2.9555 -3.0636 -2.1016 H 1 <0> 0.0996 27 H10 -1.5341 -4.0519 -1.6206 H 1 <0> 0.1070 28 H11 -4.8822 -4.3714 1.5044 H 1 <0> 0.0595 29 H12 -4.8124 -6.1004 1.0875 H 1 <0> 0.0618 30 H13 -4.5675 -5.7406 3.4362 H 1 <0> 0.3813 31 H14 -5.1053 -4.1579 -1.8193 H 1 <0> 0.3873 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 9 1 6 2 3 2 7 3 4 1 8 3 25 1 9 4 5 am 10 4 11 1 11 5 6 2 12 5 7 am 13 7 8 1 14 7 9 am 15 9 10 2 16 11 12 1 17 11 18 1 18 11 13 1 19 13 14 1 20 13 26 1 21 13 27 1 22 14 15 1 23 14 16 1 24 14 21 1 25 16 17 1 26 16 18 1 27 16 19 1 28 19 20 1 29 19 28 1 30 19 29 1 31 20 30 1 32 21 31 1 @MOLECULE ZINC03831475 14 13 0 0 0 SMALL USER_CHARGES (2R,3S)-2,3-bis-sulfanylbutanedioic acid @ATOM 1 C1 -1.3295 1.9397 0.0189 C.3 1 <0> -0.0517 2 H1 -1.2145 2.8966 -0.4903 H 1 <0> 0.1109 3 C2 -2.3879 1.1024 -0.7019 C.3 1 <0> -0.0508 4 H2 -2.5028 0.1455 -0.1927 H 1 <0> 0.1104 5 C3 -3.7031 1.8381 -0.6917 C.2 1 <0> 0.4863 6 O1 -3.7218 3.0432 -0.7762 O.co2 1 <0> -0.6286 7 S1 -1.8683 0.8165 -2.4162 S.3 1 <0> -0.2270 8 C4 -0.0143 1.2041 0.0087 C.2 1 <0> 0.4842 9 O2 0.0021 -0.0041 0.0020 O.co2 1 <0> -0.6254 10 S2 -1.8491 2.2256 1.7332 S.3 1 <0> -0.2275 11 H3 -1.7613 2.0531 -2.9343 H 1 <0> 0.0716 12 H4 -1.9561 0.9890 2.2513 H 1 <0> 0.0721 13 O3 -4.8537 1.1545 -0.5886 O.co2 1 <0> -0.7622 14 O4 1.1389 1.8910 0.0013 O.co2 1 <0> -0.7624 @BOND 1 1 2 1 2 1 3 1 3 1 8 1 4 1 10 1 5 3 4 1 6 3 5 1 7 3 7 1 8 5 6 2 9 5 13 1 10 7 11 1 11 8 9 2 12 8 14 1 13 10 12 1 @MOLECULE ZINC05224164 7 6 0 0 0 SMALL USER_CHARGES acetic acid @ATOM 1 C1 1.2350 3.0943 0.0069 C.3 1 <0> -0.1856 2 C2 1.1765 1.5884 -0.0006 C.2 1 <0> 0.4514 3 O1 2.1986 0.9442 -0.0139 O.co2 1 <0> -0.6494 4 H1 0.7441 3.4725 0.9036 H 1 <0> 0.0567 5 H2 2.2759 3.4175 -0.0013 H 1 <0> 0.0495 6 H3 0.7272 3.4820 -0.8762 H 1 <0> 0.0567 7 O2 -0.0110 0.9628 0.0073 O.co2 1 <0> -0.7792 @BOND 1 1 2 1 2 1 4 1 3 1 5 1 4 1 6 1 5 2 3 2 6 2 7 1 @MOLECULE ZINC03831511 77 80 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 8.5157 -0.1133 0.5257 C.3 1 <0> -0.1396 2 C2 8.2329 -1.6122 0.4070 C.3 1 <0> -0.0339 3 C3 9.4003 -2.4003 1.0044 C.3 1 <0> -0.1410 4 C4 6.9480 -1.9504 1.1657 C.3 1 <0> -0.1471 5 C5 8.0700 -1.9792 -1.0455 C.ar 1 <0> -0.0570 6 C6 6.8812 -2.5261 -1.4911 C.ar 1 <0> -0.1171 7 C7 6.7318 -2.8628 -2.8235 C.ar 1 <0> -0.1058 8 C8 7.7711 -2.6522 -3.7103 C.ar 1 <0> -0.1351 9 C9 8.9595 -2.1045 -3.2649 C.ar 1 <0> -0.1088 10 C10 9.1074 -1.7638 -1.9334 C.ar 1 <0> -0.1105 11 C11 7.6085 -3.0201 -5.1627 C.3 1 <0> 0.1534 12 H1 6.7941 -3.7370 -5.2669 H 1 <0> 0.1083 13 C12 7.2888 -1.7633 -5.9745 C.3 1 <0> -0.1447 14 C13 7.0011 -2.1531 -7.4258 C.3 1 <0> -0.1461 15 C14 6.6814 -0.8963 -8.2376 C.3 1 <0> -0.0105 16 N1 6.4052 -1.2705 -9.6310 N.4 1 <0> -0.3824 17 C15 5.1925 -2.0957 -9.6833 C.3 1 <0> -0.0077 18 C16 4.9455 -2.5556 -11.1217 C.3 1 <0> -0.1474 19 C17 4.7691 -1.3287 -12.0210 C.3 1 <0> -0.1197 20 C18 6.0089 -0.4378 -11.9013 C.3 1 <0> -0.1385 21 C19 6.2165 -0.0564 -10.4340 C.3 1 <0> -0.0057 22 C20 4.6009 -1.7789 -13.4735 C.3 1 <0> 0.2363 23 C21 3.3927 -2.6726 -13.5857 C.ar 1 <0> -0.1208 24 C22 2.1799 -2.2641 -13.0630 C.ar 1 <0> -0.1130 25 C23 1.0716 -3.0839 -13.1659 C.ar 1 <0> -0.1159 26 C24 1.1760 -4.3120 -13.7919 C.ar 1 <0> -0.1102 27 C25 2.3886 -4.7200 -14.3155 C.ar 1 <0> -0.1131 28 C26 3.4958 -3.8984 -14.2163 C.ar 1 <0> -0.1068 29 C27 4.4159 -0.5710 -14.3556 C.ar 1 <0> -0.0827 30 C28 3.4639 0.3789 -14.0360 C.ar 1 <0> -0.1158 31 C29 3.2942 1.4868 -14.8450 C.ar 1 <0> -0.1179 32 C30 4.0769 1.6450 -15.9735 C.ar 1 <0> -0.1103 33 C31 5.0295 0.6955 -16.2925 C.ar 1 <0> -0.1181 34 C32 5.2021 -0.4102 -15.4811 C.ar 1 <0> -0.0909 35 O1 5.7648 -2.4972 -13.8874 O.3 1 <0> -0.5409 36 O2 8.8208 -3.6031 -5.6449 O.3 1 <0> -0.5535 37 H2 9.4311 0.1277 -0.0148 H 1 <0> 0.0568 38 H3 7.6840 0.4482 0.1001 H 1 <0> 0.0558 39 H4 8.6335 0.1522 1.5763 H 1 <0> 0.0630 40 H5 9.5181 -2.1349 2.0550 H 1 <0> 0.0630 41 H6 9.1989 -3.4682 0.9199 H 1 <0> 0.0575 42 H7 10.3157 -2.1594 0.4639 H 1 <0> 0.0572 43 H8 6.1163 -1.3889 0.7401 H 1 <0> 0.0585 44 H9 6.7465 -3.0183 1.0812 H 1 <0> 0.0596 45 H10 7.0658 -1.6849 2.2163 H 1 <0> 0.0628 46 H11 6.0693 -2.6907 -0.7982 H 1 <0> 0.1306 47 H12 5.8033 -3.2907 -3.1715 H 1 <0> 0.1216 48 H13 9.7716 -1.9402 -3.9577 H 1 <0> 0.1174 49 H14 10.0346 -1.3325 -1.5861 H 1 <0> 0.1245 50 H15 6.4142 -1.2698 -5.5507 H 1 <0> 0.0854 51 H16 8.1405 -1.0838 -5.9427 H 1 <0> 0.0792 52 H17 7.8757 -2.6466 -7.8496 H 1 <0> 0.0944 53 H18 6.1495 -2.8326 -7.4575 H 1 <0> 0.0876 54 H19 5.8068 -0.4027 -7.8138 H 1 <0> 0.1286 55 H20 7.5331 -0.2168 -8.2059 H 1 <0> 0.1305 56 H21 5.3183 -2.9669 -9.0404 H 1 <0> 0.1340 57 H22 4.3402 -1.5105 -9.3380 H 1 <0> 0.1290 58 H23 5.7972 -3.1412 -11.4679 H 1 <0> 0.0892 59 H24 4.0437 -3.1667 -11.1587 H 1 <0> 0.1172 60 H25 3.8873 -0.7703 -11.7068 H 1 <0> 0.1001 61 H26 6.8827 -0.9794 -12.2637 H 1 <0> 0.0972 62 H27 5.8672 0.4650 -12.4955 H 1 <0> 0.1151 63 H28 5.3424 0.4854 -10.0727 H 1 <0> 0.1274 64 H29 7.0983 0.5781 -10.3452 H 1 <0> 0.1315 65 H30 2.0983 -1.3047 -12.5739 H 1 <0> 0.1196 66 H31 0.1243 -2.7651 -12.7569 H 1 <0> 0.1258 67 H32 0.3103 -4.9527 -13.8717 H 1 <0> 0.1266 68 H33 2.4702 -5.6796 -14.8043 H 1 <0> 0.1272 69 H34 4.4423 -4.2156 -14.6286 H 1 <0> 0.1294 70 H35 2.8524 0.2553 -13.1544 H 1 <0> 0.1188 71 H36 2.5499 2.2287 -14.5958 H 1 <0> 0.1260 72 H37 3.9438 2.5103 -16.6060 H 1 <0> 0.1261 73 H38 5.6408 0.8189 -17.1743 H 1 <0> 0.1265 74 H39 5.9489 -1.1502 -15.7284 H 1 <0> 0.1327 75 H40 5.9458 -3.2889 -13.3624 H 1 <0> 0.3777 76 H41 9.5897 -3.0199 -5.5826 H 1 <0> 0.3768 77 H42 7.1840 -1.7972 -9.9974 H 1 <0> 0.4229 @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 5 1 8 3 40 1 9 3 41 1 10 3 42 1 11 4 43 1 12 4 44 1 13 4 45 1 14 5 10 ar 15 5 6 ar 16 6 7 ar 17 6 46 1 18 7 8 ar 19 7 47 1 20 8 9 ar 21 8 11 1 22 9 10 ar 23 9 48 1 24 10 49 1 25 11 12 1 26 11 13 1 27 11 36 1 28 13 14 1 29 13 50 1 30 13 51 1 31 14 15 1 32 14 52 1 33 14 53 1 34 15 16 1 35 15 54 1 36 15 55 1 37 16 21 1 38 16 17 1 39 16 77 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 22 1 48 19 60 1 49 20 21 1 50 20 61 1 51 20 62 1 52 21 63 1 53 21 64 1 54 22 23 1 55 22 29 1 56 22 35 1 57 23 28 ar 58 23 24 ar 59 24 25 ar 60 24 65 1 61 25 26 ar 62 25 66 1 63 26 27 ar 64 26 67 1 65 27 28 ar 66 27 68 1 67 28 69 1 68 29 34 ar 69 29 30 ar 70 30 31 ar 71 30 70 1 72 31 32 ar 73 31 71 1 74 32 33 ar 75 32 72 1 76 33 34 ar 77 33 73 1 78 34 74 1 79 35 75 1 80 36 76 1 @MOLECULE ZINC03831483 48 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0531 1.1183 -1.4438 C.ar 1 <0> -0.1369 2 C2 0.1270 0.3836 -0.2746 C.ar 1 <0> -0.1050 3 C3 1.3136 -0.2234 0.0875 C.ar 1 <0> -0.1321 4 C4 2.4333 -0.0953 -0.7242 C.ar 1 <0> 0.1790 5 C5 2.3556 0.6433 -1.8979 C.ar 1 <0> -0.1098 6 C6 1.1661 1.2478 -2.2542 C.ar 1 <0> -0.1043 7 N1 3.6365 -0.7082 -0.3603 N.pl3 1 <0> -0.3722 8 C7 4.8598 -0.1164 -0.3405 C.2 1 <0> 0.5046 9 O1 5.1237 1.1520 -0.6642 O.3 1 <0> -0.6490 10 C8 5.7860 -1.0617 0.0761 C.2 1 <0> -0.4575 11 C9 5.1077 -2.2487 0.3125 C.2 1 <0> 0.5076 12 O2 5.6524 -3.3949 0.7283 O.2 1 <0> -0.6496 13 N2 3.7903 -2.0378 0.0531 N.am 1 <0> -0.3721 14 C10 2.7677 -2.9839 0.1741 C.ar 1 <0> 0.1791 15 C11 1.8596 -3.1635 -0.8614 C.ar 1 <0> -0.1315 16 C12 0.8508 -4.0987 -0.7388 C.ar 1 <0> -0.1048 17 C13 0.7441 -4.8558 0.4135 C.ar 1 <0> -0.1368 18 C14 1.6466 -4.6795 1.4463 C.ar 1 <0> -0.1048 19 C15 2.6612 -3.7500 1.3277 C.ar 1 <0> -0.1092 20 C16 7.2672 -0.8387 0.2419 C.3 1 <0> 0.0384 21 C17 7.5701 -0.4888 1.7002 C.3 1 <0> -0.4228 22 S1 9.3530 -0.2204 1.8999 S.o 1 <0> 1.3006 23 O3 9.7294 0.9766 1.2329 O.2 1 <0> -0.8568 24 C18 9.5370 0.1679 3.6087 C.ar 1 <0> -0.4500 25 C19 9.4563 1.4815 4.0315 C.ar 1 <0> -0.0564 26 C20 9.6006 1.7862 5.3722 C.ar 1 <0> -0.1388 27 C21 9.8251 0.7771 6.2900 C.ar 1 <0> -0.0943 28 C22 9.9048 -0.5366 5.8672 C.ar 1 <0> -0.1401 29 C23 9.7563 -0.8416 4.5272 C.ar 1 <0> -0.0445 30 H1 -0.8772 1.5882 -1.7269 H 1 <0> 0.1206 31 H2 -0.7439 0.2846 0.3563 H 1 <0> 0.1223 32 H3 1.3708 -0.7968 1.0009 H 1 <0> 0.1190 33 H4 3.2246 0.7452 -2.5311 H 1 <0> 0.1300 34 H5 1.1050 1.8222 -3.1667 H 1 <0> 0.1250 35 H6 1.9421 -2.5722 -1.7614 H 1 <0> 0.1192 36 H7 0.1442 -4.2385 -1.5435 H 1 <0> 0.1222 37 H8 -0.0459 -5.5862 0.5070 H 1 <0> 0.1204 38 H9 1.5605 -5.2724 2.3449 H 1 <0> 0.1247 39 H10 3.3683 -3.6159 2.1329 H 1 <0> 0.1299 40 H11 7.8043 -1.7464 -0.0331 H 1 <0> 0.0616 41 H12 7.5855 -0.0189 -0.4021 H 1 <0> 0.0568 42 H13 7.0330 0.4189 1.9753 H 1 <0> 0.0786 43 H14 7.2518 -1.3086 2.3442 H 1 <0> 0.1104 44 H15 9.2810 2.2699 3.3145 H 1 <0> 0.1252 45 H16 9.5383 2.8125 5.7025 H 1 <0> 0.1206 46 H17 9.9385 1.0152 7.3373 H 1 <0> 0.1210 47 H18 10.0805 -1.3249 6.5842 H 1 <0> 0.1257 48 H19 9.8148 -1.8684 4.1973 H 1 <0> 0.1372 @BOND 1 1 6 ar 2 1 2 ar 3 1 30 1 4 2 3 ar 5 2 31 1 6 3 4 ar 7 3 32 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 33 1 12 6 34 1 13 7 13 1 14 7 8 1 15 8 9 1 16 8 10 2 17 10 11 1 18 10 20 1 19 11 12 2 20 11 13 am 21 13 14 1 22 14 19 ar 23 14 15 ar 24 15 16 ar 25 15 35 1 26 16 17 ar 27 16 36 1 28 17 18 ar 29 17 37 1 30 18 19 ar 31 18 38 1 32 19 39 1 33 20 21 1 34 20 40 1 35 20 41 1 36 21 22 1 37 21 42 1 38 21 43 1 39 22 23 2 40 22 24 1 41 24 29 ar 42 24 25 ar 43 25 26 ar 44 25 44 1 45 26 27 ar 46 26 45 1 47 27 28 ar 48 27 46 1 49 28 29 ar 50 28 47 1 51 29 48 1 @MOLECULE ZINC03830467 55 58 0 0 0 SMALL USER_CHARGES 4-[(4-carbamoyl-1-pyridyl)methyl]-7-oxo-8-(2-phenyl-2-sulfo-acetyl)amino-2-thia-6-azabicyclo[4.2.0]oct-4-ene-5-carboxylic acid @ATOM 1 C1 12.9488 3.4819 -3.0853 C.ar 1 <0> -0.1241 2 C2 12.1890 2.3348 -2.9523 C.ar 1 <0> -0.1369 3 C3 10.9262 2.4031 -2.3941 C.ar 1 <0> -0.1094 4 C4 10.4236 3.6184 -1.9682 C.ar 1 <0> -0.0442 5 C5 11.1815 4.7662 -2.1056 C.ar 1 <0> -0.0714 6 C6 12.4460 4.6972 -2.6598 C.ar 1 <0> -0.1277 7 C7 9.0469 3.6928 -1.3597 C.3 1 <0> -0.6215 8 H1 8.6044 2.6969 -1.3391 H 1 <0> 0.1299 9 C8 8.1817 4.6098 -2.1853 C.2 1 <0> 0.5647 10 O1 8.6822 5.5347 -2.7894 O.2 1 <0> -0.5026 11 N1 6.8517 4.4021 -2.2523 N.am 1 <0> -0.6999 12 C9 6.0106 5.2936 -3.0548 C.3 1 <0> 0.1476 13 H2 6.5627 5.8347 -3.8233 H 1 <0> 0.1655 14 C10 4.7162 4.6662 -3.5383 C.3 1 <0> 0.1158 15 H3 4.4346 4.9174 -4.5609 H 1 <0> 0.1472 16 N2 3.9806 5.4184 -2.4862 N.am 1 <0> -0.5666 17 C11 5.0630 6.1499 -2.2483 C.2 1 <0> 0.5173 18 O2 5.2332 7.1624 -1.6025 O.2 1 <0> -0.4294 19 C12 2.6973 5.1513 -1.9889 C.2 1 <0> 0.2227 20 C13 2.1448 3.9608 -2.1737 C.2 1 <0> -0.2785 21 C14 2.6927 2.7956 -2.9317 C.3 1 <0> -0.0266 22 S1 4.4984 2.9002 -3.1315 S.3 1 <0> -0.2030 23 C15 0.7902 3.7589 -1.5449 C.3 1 <0> 0.0720 24 N3 -0.2536 4.0239 -2.5380 N.ar 1 <0> -0.3062 25 C16 -0.7967 3.0088 -3.1799 C.ar 1 <0> 0.1162 26 C17 -1.7844 3.2131 -4.1240 C.ar 1 <0> -0.0804 27 C18 -2.2005 4.5195 -4.3979 C.ar 1 <0> -0.0335 28 C19 -1.6010 5.5651 -3.6892 C.ar 1 <0> -0.0979 29 C20 -0.6208 5.2700 -2.7616 C.ar 1 <0> 0.1373 30 C21 -3.2520 4.7879 -5.4065 C.2 1 <0> 0.5610 31 O3 -3.7655 3.8660 -6.0090 O.2 1 <0> -0.5100 32 N4 -3.6390 6.0546 -5.6558 N.am 1 <0> -0.8346 33 C22 1.9621 6.1961 -1.2534 C.2 1 <0> 0.4817 34 O4 1.6757 7.2401 -1.8051 O.co2 1 <0> -0.5863 35 S2 9.1676 4.3361 0.3321 S.o2 1 <0> 2.6262 36 O5 7.8697 4.5806 0.8565 O.2 1 <0> -1.0297 37 O6 10.1192 3.5858 1.0743 O.2 1 <0> -1.0294 38 H4 13.9355 3.4286 -3.5214 H 1 <0> 0.1150 39 H5 12.5818 1.3853 -3.2847 H 1 <0> 0.1161 40 H6 10.3324 1.5069 -2.2905 H 1 <0> 0.1162 41 H7 10.7871 5.7163 -1.7769 H 1 <0> 0.1588 42 H8 13.0398 5.5934 -2.7634 H 1 <0> 0.1204 43 H9 6.4514 3.6624 -1.7691 H 1 <0> 0.4143 44 H10 2.4480 1.8780 -2.3967 H 1 <0> 0.1213 45 H11 2.2284 2.7639 -3.9173 H 1 <0> 0.0862 46 H12 0.6742 4.4432 -0.7044 H 1 <0> 0.1786 47 H13 0.7032 2.7315 -1.1915 H 1 <0> 0.1329 48 H14 -0.4654 2.0037 -2.9646 H 1 <0> 0.2087 49 H15 -2.2252 2.3767 -4.6459 H 1 <0> 0.1899 50 H16 -1.8967 6.5885 -3.8675 H 1 <0> 0.1825 51 H17 -0.1486 6.0711 -2.2124 H 1 <0> 0.2197 52 H18 -3.2291 6.7906 -5.1749 H 1 <0> 0.4077 53 H19 -4.3274 6.2304 -6.3162 H 1 <0> 0.4185 54 O7 1.6077 5.9932 0.0309 O.co2 1 <0> -0.6985 55 O8 9.7923 5.7158 0.1823 O.3 1 <0> -1.0438 @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 8 1 14 7 9 1 15 7 35 1 16 9 10 2 17 9 11 am 18 11 12 1 19 11 43 1 20 12 13 1 21 12 17 1 22 12 14 1 23 14 15 1 24 14 22 1 25 14 16 1 26 16 17 am 27 16 19 1 28 17 18 2 29 19 20 2 30 19 33 1 31 20 21 1 32 20 23 1 33 21 22 1 34 21 44 1 35 21 45 1 36 23 24 1 37 23 46 1 38 23 47 1 39 24 29 ar 40 24 25 ar 41 25 26 ar 42 25 48 1 43 26 27 ar 44 26 49 1 45 27 28 ar 46 27 30 1 47 28 29 ar 48 28 50 1 49 29 51 1 50 30 31 2 51 30 32 am 52 32 52 1 53 32 53 1 54 33 34 2 55 33 54 1 56 35 36 2 57 35 37 2 58 35 55 1 @MOLECULE ZINC12503116 43 43 0 0 0 SMALL USER_CHARGES (4S,5R,6R)-5-acetamido-4-guanidino-6-[(1R,2R)-1,2,3-trihydroxypropyl]-5,6-dihydro-4H-pyran-2-carboxylic acid @ATOM 1 C1 -4.1414 4.7859 0.3505 C.3 1 <0> -0.1767 2 C2 -3.1218 3.9854 -0.4180 C.2 1 <0> 0.5136 3 O1 -3.4332 3.4460 -1.4585 O.2 1 <0> -0.5375 4 N1 -1.8636 3.8690 0.0512 N.am 1 <0> -0.7255 5 C3 -0.8724 3.0908 -0.6959 C.3 1 <0> 0.1008 6 H1 -1.0522 3.1969 -1.7658 H 1 <0> 0.1236 7 C4 -0.9707 1.6140 -0.3056 C.3 1 <0> 0.1807 8 H2 -1.0181 1.5313 0.7802 H 1 <0> 0.1073 9 C5 0.2396 0.8778 -0.8125 C.2 1 <0> -0.3310 10 C6 1.3445 1.5057 -1.1868 C.2 1 <0> 0.1380 11 O2 1.4773 2.8537 -1.1474 O.3 1 <0> -0.2716 12 C7 0.5391 3.5886 -0.3564 C.3 1 <0> 0.0502 13 H3 0.7425 3.4242 0.7018 H 1 <0> 0.0950 14 C8 0.6508 5.0803 -0.6772 C.3 1 <0> 0.0991 15 H4 -0.0010 5.6451 -0.0109 H 1 <0> 0.1137 16 C9 2.0981 5.5368 -0.4826 C.3 1 <0> 0.0757 17 H5 2.7501 4.9719 -1.1490 H 1 <0> 0.1274 18 C10 2.2099 7.0286 -0.8034 C.3 1 <0> 0.0494 19 O3 3.5799 7.4292 -0.7348 O.3 1 <0> -0.5602 20 O4 2.4908 5.3104 0.8726 O.3 1 <0> -0.5355 21 O5 0.2583 5.3067 -2.0325 O.3 1 <0> -0.5485 22 C11 2.4811 0.7013 -1.6686 C.2 1 <0> 0.4903 23 O6 2.3917 -0.5097 -1.7159 O.co2 1 <0> -0.6012 24 C12 -3.2091 0.5912 -0.2152 C.cat 1 <0> 0.7402 25 N2 -3.2727 0.7955 1.1429 N.pl3 1 <0> -0.8158 26 N3 -4.2259 -0.0737 -0.8587 N.pl3 1 <0> -0.8144 27 H6 -4.1156 5.8232 0.0167 H 1 <0> 0.1013 28 H7 -5.1347 4.3726 0.1756 H 1 <0> 0.0945 29 H8 -3.9115 4.7409 1.4151 H 1 <0> 0.0817 30 H9 -1.6145 4.3004 0.8835 H 1 <0> 0.4049 31 H10 0.2048 -0.1997 -0.8778 H 1 <0> 0.1515 32 H11 1.8270 7.2141 -1.8069 H 1 <0> 0.0634 33 H12 1.6275 7.6003 -0.0809 H 1 <0> 0.0444 34 H13 3.7260 8.3656 -0.9274 H 1 <0> 0.3802 35 H14 1.9527 5.7831 1.5223 H 1 <0> 0.3653 36 H15 0.7964 4.8340 -2.6821 H 1 <0> 0.3932 37 H16 -2.6431 1.3950 1.5732 H 1 <0> 0.4314 38 H17 -3.9472 0.3401 1.6708 H 1 <0> 0.4350 39 H18 -4.1809 -0.2179 -1.8168 H 1 <0> 0.4368 40 H19 -4.9882 -0.3987 -0.3545 H 1 <0> 0.4310 41 O7 3.6199 1.3087 -2.0570 O.co2 1 <0> -0.7082 42 N4 -2.1868 1.0234 -0.9634 N.pl3 1 <0> -0.6482 43 H20 -2.2332 0.9516 -1.9866 H 1 <0> 0.4548 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 3 2 6 2 4 am 7 4 5 1 8 4 30 1 9 5 6 1 10 5 12 1 11 5 7 1 12 7 8 1 13 7 9 1 14 7 42 1 15 9 10 2 16 9 31 1 17 10 11 1 18 10 22 1 19 11 12 1 20 12 13 1 21 12 14 1 22 14 15 1 23 14 16 1 24 14 21 1 25 16 17 1 26 16 18 1 27 16 20 1 28 18 19 1 29 18 32 1 30 18 33 1 31 19 34 1 32 20 35 1 33 21 36 1 34 22 23 2 35 22 41 1 36 24 25 1 37 24 26 1 38 24 42 2 39 25 37 1 40 25 38 1 41 26 39 1 42 26 40 1 43 42 43 1 @MOLECULE ZINC03831477 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0754 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1030 3 C2 1.4227 1.6154 -0.0028 C.3 1 <0> -0.0754 4 H2 1.9050 1.3387 -0.9404 H 1 <0> 0.1030 5 C3 2.1871 1.0185 1.1506 C.2 1 <0> 0.5021 6 O1 3.3129 0.5842 0.9762 O.co2 1 <0> -0.7017 7 O2 1.6797 0.9698 2.2581 O.co2 1 <0> -0.6626 8 S1 1.4018 3.4223 0.1561 S.3 1 <0> -0.2361 9 C4 -0.7416 1.5850 -1.2129 C.2 1 <0> 0.5021 10 O3 -1.4315 0.8208 -1.8660 O.co2 1 <0> -0.7017 11 O4 -0.6414 2.7531 -1.5476 O.co2 1 <0> -0.6626 12 S2 -0.8618 1.6708 1.5005 S.3 1 <0> -0.2361 13 H3 0.7909 3.6382 1.3348 H 1 <0> 0.0707 14 H4 -0.8169 3.0110 1.3962 H 1 <0> 0.0707 @BOND 1 1 2 1 2 1 3 1 3 1 9 1 4 1 12 1 5 3 4 1 6 3 5 1 7 3 8 1 8 5 6 2 9 5 7 1 10 8 13 1 11 9 10 2 12 9 11 1 13 12 14 1 @MOLECULE ZINC14649463 35 37 0 0 0 SMALL USER_CHARGES (8S)-3-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7,8-dihydro-6H-imidazo[4,5-f][1,3]diazepin-8-ol @ATOM 1 C1 -1.0648 3.5788 3.1342 C.2 1 <0> 0.2215 2 N1 -1.1536 4.2329 4.2557 N.2 1 <0> -0.4792 3 C2 -0.1854 3.8241 5.0996 C.2 1 <0> -0.0303 4 C3 0.5421 2.8699 4.4720 C.2 1 <0> 0.2389 5 N2 -0.0273 2.7089 3.2183 N.pl3 1 <0> -0.4628 6 C4 0.4130 1.7778 2.1766 C.3 1 <0> 0.3103 7 H1 0.7335 0.8329 2.6154 H 1 <0> 0.1112 8 C5 1.5533 2.4023 1.3328 C.3 1 <0> -0.1904 9 C6 1.4292 1.6295 -0.0028 C.3 1 <0> 0.0813 10 H2 2.1460 0.8091 -0.0393 H 1 <0> 0.0864 11 C7 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0908 12 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0953 13 O1 -0.6389 1.5595 1.2120 O.3 1 <0> -0.3585 14 C8 -0.7727 1.6023 -1.2153 C.3 1 <0> 0.0899 15 O2 -2.0713 1.0074 -1.2555 O.3 1 <0> -0.5716 16 O3 1.6230 2.5110 -1.1107 O.3 1 <0> -0.5531 17 N3 1.6180 2.1628 4.8865 N.2 1 <0> -0.5742 18 C9 2.2586 2.2344 5.9868 C.2 1 <0> 0.4311 19 N4 1.9682 3.0362 7.0318 N.pl3 1 <0> -0.7487 20 C10 1.4462 4.3827 6.9087 C.3 1 <0> 0.0876 21 C11 -0.0105 4.3744 6.4874 C.3 1 <0> 0.1706 22 H4 -0.3934 5.3945 6.5160 H 1 <0> 0.0785 23 O4 -0.7562 3.5712 7.4044 O.3 1 <0> -0.5534 24 H5 -1.7114 3.7061 2.2786 H 1 <0> 0.2112 25 H6 2.5233 2.2237 1.7969 H 1 <0> 0.0990 26 H7 1.3869 3.4690 1.1819 H 1 <0> 0.0944 27 H8 -0.8713 2.6859 -1.1510 H 1 <0> 0.0591 28 H9 -0.2249 1.3405 -2.1206 H 1 <0> 0.0695 29 H10 -2.6103 1.2900 -2.0070 H 1 <0> 0.3831 30 H11 2.5140 2.8827 -1.1664 H 1 <0> 0.3870 31 H12 3.1186 1.5896 6.0924 H 1 <0> 0.1768 32 H13 2.1190 2.6888 7.9248 H 1 <0> 0.4024 33 H14 2.0296 4.9247 6.1645 H 1 <0> 0.0744 34 H15 1.5366 4.8895 7.8695 H 1 <0> 0.0973 35 H16 -0.6937 3.8635 8.3241 H 1 <0> 0.3746 @BOND 1 1 5 1 2 1 2 2 3 1 24 1 4 2 3 1 5 3 21 1 6 3 4 2 7 4 5 1 8 4 17 1 9 5 6 1 10 6 7 1 11 6 13 1 12 6 8 1 13 8 9 1 14 8 25 1 15 8 26 1 16 9 10 1 17 9 11 1 18 9 16 1 19 11 12 1 20 11 13 1 21 11 14 1 22 14 15 1 23 14 27 1 24 14 28 1 25 15 29 1 26 16 30 1 27 17 18 2 28 18 19 1 29 18 31 1 30 19 20 1 31 19 32 1 32 20 21 1 33 20 33 1 34 20 34 1 35 21 22 1 36 21 23 1 37 23 35 1 @MOLECULE ZINC03831474 14 13 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.0739 2 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.1098 3 C2 1.4227 1.6154 -0.0028 C.3 1 <0> -0.0739 4 H2 1.9499 1.2543 0.8802 H 1 <0> 0.1098 5 C3 2.1281 1.1294 -1.2427 C.2 1 <0> 0.5143 6 O1 2.1695 1.8345 -2.2365 O.co2 1 <0> -0.6773 7 O2 2.6573 0.0311 -1.2521 O.co2 1 <0> -0.6970 8 S1 1.3981 3.4292 0.0071 S.3 1 <0> -0.2650 9 C4 -0.7181 1.5718 1.2479 C.2 1 <0> 0.5143 10 O3 -1.4000 2.5816 1.2051 O.co2 1 <0> -0.6773 11 O4 -0.6068 0.9553 2.2938 O.co2 1 <0> -0.6970 12 S2 -0.8901 1.6867 -1.4616 S.3 1 <0> -0.2650 13 H3 0.7304 3.7517 -1.1150 H 1 <0> 0.0891 14 H4 -0.8430 3.0257 -1.3438 H 1 <0> 0.0891 @BOND 1 1 2 1 2 1 3 1 3 1 9 1 4 1 12 1 5 3 4 1 6 3 5 1 7 3 8 1 8 5 6 2 9 5 7 1 10 8 13 1 11 9 10 2 12 9 11 1 13 12 14 1 @MOLECULE ZINC12496045 49 49 0 0 0 SMALL USER_CHARGES (2Z,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethyl-phenyl)-3,7-dimethyl-nona-2,4,6,8-tetraenoic acid @ATOM 1 C1 4.8463 6.8431 4.3690 C.3 1 <0> -0.1186 2 C2 5.9165 6.2055 5.2171 C.ar 1 <0> -0.0408 3 C3 6.5920 6.9550 6.1538 C.ar 1 <0> -0.2098 4 C4 7.5830 6.3695 6.9331 C.ar 1 <0> 0.1249 5 C5 7.8942 5.0236 6.7754 C.ar 1 <0> -0.1243 6 C6 7.2218 4.2633 5.8457 C.ar 1 <0> -0.0401 7 C7 6.2221 4.8481 5.0576 C.ar 1 <0> -0.0772 8 C8 5.5017 4.0424 4.0638 C.2 1 <0> -0.1459 9 C9 4.1460 4.0597 4.0307 C.2 1 <0> -0.0733 10 C10 3.4555 3.2875 3.0783 C.2 1 <0> -0.1551 11 C11 2.0922 3.3050 3.0450 C.2 1 <0> -0.0537 12 C12 1.4039 2.5352 2.0955 C.2 1 <0> -0.2001 13 C13 0.0386 2.5527 2.0622 C.2 1 <0> -0.0516 14 C14 -0.6496 1.7831 1.1131 C.2 1 <0> -0.1063 15 C15 -2.0106 1.7007 1.1588 C.2 1 <0> -0.1338 16 C16 -2.7104 2.2117 2.2699 C.2 1 <0> 0.4665 17 O1 -2.0983 2.6130 3.2430 O.co2 1 <0> -0.6259 18 C17 0.1144 1.0471 0.0427 C.3 1 <0> -0.1142 19 C18 4.2224 2.4412 2.0951 C.3 1 <0> -0.1107 20 C19 7.5607 2.8048 5.6757 C.3 1 <0> -0.1169 21 C20 8.9703 4.3961 7.6236 C.3 1 <0> -0.1046 22 O2 8.2498 7.1148 7.8514 O.3 1 <0> -0.3160 23 C21 7.8805 8.4908 7.9620 C.3 1 <0> 0.0277 24 H1 3.8834 6.7550 4.8721 H 1 <0> 0.0730 25 H2 5.0822 7.8965 4.2177 H 1 <0> 0.0610 26 H3 4.7993 6.3391 3.4037 H 1 <0> 0.0770 27 H4 6.3543 8.0009 6.2805 H 1 <0> 0.1256 28 H5 6.0513 3.4359 3.3593 H 1 <0> 0.1203 29 H6 3.5964 4.6663 4.7353 H 1 <0> 0.1106 30 H7 1.5426 3.9115 3.7496 H 1 <0> 0.1123 31 H8 1.9535 1.9287 1.3910 H 1 <0> 0.1107 32 H9 -0.5111 3.1592 2.7668 H 1 <0> 0.1706 33 H10 -2.5516 1.2439 0.3433 H 1 <0> 0.1097 34 H11 0.3689 0.0490 0.3990 H 1 <0> 0.0650 35 H12 1.0281 1.5930 -0.1921 H 1 <0> 0.0618 36 H13 -0.5013 0.9670 -0.8532 H 1 <0> 0.0604 37 H14 4.4335 3.0258 1.1997 H 1 <0> 0.0597 38 H15 5.1600 2.1182 2.5476 H 1 <0> 0.0581 39 H16 3.6285 1.5675 1.8270 H 1 <0> 0.0642 40 H17 8.3448 2.6990 4.9260 H 1 <0> 0.0714 41 H18 7.9091 2.3996 6.6256 H 1 <0> 0.0703 42 H19 6.6731 2.2609 5.3523 H 1 <0> 0.0726 43 H20 9.9319 4.4906 7.1192 H 1 <0> 0.0647 44 H21 9.0144 4.9026 8.5878 H 1 <0> 0.0661 45 H22 8.7428 3.3413 7.7774 H 1 <0> 0.0676 46 H23 8.0438 8.9888 7.0062 H 1 <0> 0.0539 47 H24 6.8277 8.5636 8.2344 H 1 <0> 0.0546 48 H25 8.4885 8.9696 8.7296 H 1 <0> 0.0976 49 O3 -4.0602 2.2562 2.2556 O.co2 1 <0> -0.7595 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 27 1 9 4 5 ar 10 4 22 1 11 5 6 ar 12 5 21 1 13 6 7 ar 14 6 20 1 15 7 8 1 16 8 9 2 17 8 28 1 18 9 10 1 19 9 29 1 20 10 11 2 21 10 19 1 22 11 12 1 23 11 30 1 24 12 13 2 25 12 31 1 26 13 14 1 27 13 32 1 28 14 15 2 29 14 18 1 30 15 16 1 31 15 33 1 32 16 17 2 33 16 49 1 34 18 34 1 35 18 35 1 36 18 36 1 37 19 37 1 38 19 38 1 39 19 39 1 40 20 40 1 41 20 41 1 42 20 42 1 43 21 43 1 44 21 44 1 45 21 45 1 46 22 23 1 47 23 46 1 48 23 47 1 49 23 48 1 @MOLECULE ZINC12503133 41 43 0 0 0 SMALL USER_CHARGES 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylene]inden-1-yl]acetic acid @ATOM 1 C1 1.2937 3.9354 0.0381 C.3 1 <0> -0.0975 2 C2 -0.1453 4.3699 0.1446 C.2 1 <0> -0.1236 3 C3 -0.5698 5.6275 0.3669 C.2 1 <0> -0.0187 4 C4 -2.0346 5.6594 0.4056 C.ar 1 <0> -0.0056 5 C5 -2.9536 6.6941 0.6013 C.ar 1 <0> -0.1263 6 C6 -4.3073 6.4229 0.5861 C.ar 1 <0> 0.1038 7 C7 -4.7662 5.1292 0.3772 C.ar 1 <0> -0.1638 8 C8 -3.8742 4.0942 0.1820 C.ar 1 <0> -0.0619 9 C9 -2.5074 4.3483 0.1880 C.ar 1 <0> -0.0956 10 C10 -1.3150 3.4907 0.0225 C.2 1 <0> -0.0124 11 C11 -1.3036 2.1450 -0.2054 C.2 1 <0> -0.0900 12 C12 -0.0551 1.4767 -0.5909 C.ar 1 <0> -0.0165 13 C13 0.7617 2.0295 -1.5851 C.ar 1 <0> -0.1005 14 C14 1.9294 1.3919 -1.9453 C.ar 1 <0> -0.0596 15 C15 2.2960 0.2088 -1.3267 C.ar 1 <0> -0.4613 16 C16 1.4945 -0.3446 -0.3429 C.ar 1 <0> -0.0499 17 C17 0.3233 0.2794 0.0293 C.ar 1 <0> -0.1258 18 S1 3.7912 -0.5974 -1.7947 S.o 1 <0> 1.3261 19 O1 4.5953 0.4487 -2.3224 O.2 1 <0> -0.8529 20 C18 3.2887 -1.7096 -3.1367 C.3 1 <0> -0.4992 21 F1 -5.1931 7.4252 0.7757 F 1 <0> -0.1409 22 C19 0.3274 6.8244 0.5495 C.3 1 <0> -0.1230 23 C20 0.4959 7.5319 -0.7704 C.2 1 <0> 0.4688 24 O2 -0.0560 7.1077 -1.7580 O.co2 1 <0> -0.6285 25 H1 1.6164 3.9987 -1.0012 H 1 <0> 0.0746 26 H2 1.9162 4.5864 0.6520 H 1 <0> 0.0646 27 H3 1.3896 2.9070 0.3863 H 1 <0> 0.0666 28 H4 -2.6057 7.7034 0.7645 H 1 <0> 0.1375 29 H5 -5.8279 4.9314 0.3678 H 1 <0> 0.1357 30 H6 -4.2373 3.0900 0.0200 H 1 <0> 0.1307 31 H7 -2.2132 1.5721 -0.1019 H 1 <0> 0.1350 32 H8 0.4771 2.9523 -2.0687 H 1 <0> 0.1344 33 H9 2.5603 1.8165 -2.7121 H 1 <0> 0.1273 34 H10 1.7877 -1.2682 0.1341 H 1 <0> 0.1356 35 H11 -0.3007 -0.1536 0.7972 H 1 <0> 0.1297 36 H12 2.8643 -1.1252 -3.9532 H 1 <0> 0.0803 37 H13 4.1578 -2.2599 -3.4972 H 1 <0> 0.1037 38 H14 2.5420 -2.4119 -2.7662 H 1 <0> 0.1093 39 H15 -0.1194 7.5065 1.2729 H 1 <0> 0.0770 40 H16 1.3013 6.4965 0.9128 H 1 <0> 0.0819 41 O3 1.2590 8.6334 -0.8489 O.co2 1 <0> -0.7688 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 10 1 6 2 3 2 7 3 4 1 8 3 22 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 28 1 13 6 7 ar 14 6 21 1 15 7 8 ar 16 7 29 1 17 8 9 ar 18 8 30 1 19 9 10 1 20 10 11 2 21 11 12 1 22 11 31 1 23 12 17 ar 24 12 13 ar 25 13 14 ar 26 13 32 1 27 14 15 ar 28 14 33 1 29 15 16 ar 30 15 18 1 31 16 17 ar 32 16 34 1 33 17 35 1 34 18 19 2 35 18 20 1 36 20 36 1 37 20 37 1 38 20 38 1 39 22 23 1 40 22 39 1 41 22 40 1 42 23 24 2 43 23 41 1 @MOLECULE ZINC03831462 62 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.3908 2.5500 3.0692 C.3 1 <0> -0.1291 2 C2 4.3596 1.0585 2.8559 C.2 1 <0> -0.1084 3 C3 4.2023 0.2539 3.8776 C.2 1 <0> -0.1731 4 C4 3.9225 0.8195 5.2461 C.3 1 <0> 0.0887 5 O1 2.8634 0.0816 5.8591 O.3 1 <0> -0.3099 6 C5 2.4854 0.4656 7.1049 C.ar 1 <0> 0.1364 7 C6 3.1204 1.5378 7.7218 C.ar 1 <0> -0.2120 8 C7 2.7410 1.9314 8.9850 C.ar 1 <0> -0.0545 9 C8 1.7136 1.2499 9.6488 C.ar 1 <0> -0.1051 10 C9 1.0775 0.1709 9.0230 C.ar 1 <0> -0.0625 11 C10 1.4608 -0.2109 7.7574 C.ar 1 <0> -0.1536 12 C11 1.3048 1.6654 10.9975 C.2 1 <0> -0.0324 13 C12 0.3130 1.0060 11.6361 C.2 1 <0> -0.2180 14 C13 -0.0938 1.4194 12.9781 C.2 1 <0> 0.4075 15 O2 0.4613 2.3582 13.5207 O.2 1 <0> -0.4145 16 C14 -1.1758 0.7001 13.6747 C.ar 1 <0> -0.2383 17 C15 -1.8112 -0.3817 13.0566 C.ar 1 <0> 0.0010 18 C16 -2.8204 -1.0503 13.7098 C.ar 1 <0> -0.2732 19 C17 -3.2130 -0.6539 14.9851 C.ar 1 <0> 0.1970 20 C18 -2.5899 0.4179 15.6071 C.ar 1 <0> -0.2665 21 C19 -1.5686 1.0945 14.9629 C.ar 1 <0> 0.2286 22 O3 -0.9538 2.1393 15.5721 O.3 1 <0> -0.2407 23 C20 -1.4065 2.4838 16.8830 C.3 1 <0> -0.0168 24 C21 -0.6137 3.6584 17.3957 C.2 1 <0> 0.5011 25 O4 0.2582 4.1545 16.7028 O.co2 1 <0> -0.6598 26 O5 -0.8441 4.1125 18.5035 O.co2 1 <0> -0.6901 27 O6 -4.2099 -1.3188 15.6224 O.3 1 <0> -0.3065 28 C22 -4.8093 -2.4127 14.9252 C.3 1 <0> 0.0882 29 C23 -5.8877 -3.0242 15.7820 C.2 1 <0> -0.1674 30 C24 -5.9842 -4.3267 15.8830 C.2 1 <0> -0.1142 31 C25 -5.1065 -5.2150 15.0394 C.3 1 <0> -0.1277 32 C26 -6.9730 -4.9369 16.8427 C.3 1 <0> -0.1176 33 C27 4.5092 0.4927 1.4672 C.3 1 <0> -0.1192 34 H1 5.1558 2.7957 3.8057 H 1 <0> 0.0684 35 H2 4.6208 3.0471 2.1268 H 1 <0> 0.0663 36 H3 3.4185 2.8860 3.4293 H 1 <0> 0.0717 37 H4 4.2731 -0.8149 3.7392 H 1 <0> 0.1199 38 H5 4.8199 0.7454 5.8603 H 1 <0> 0.0703 39 H6 3.6305 1.8657 5.1541 H 1 <0> 0.0716 40 H7 3.9130 2.0625 7.2090 H 1 <0> 0.1292 41 H8 3.2351 2.7641 9.4634 H 1 <0> 0.1325 42 H9 0.2845 -0.3580 9.5308 H 1 <0> 0.1355 43 H10 0.9679 -1.0402 7.2720 H 1 <0> 0.1328 44 H11 1.7970 2.4977 11.4786 H 1 <0> 0.1359 45 H12 -0.1792 0.1737 11.1550 H 1 <0> 0.1274 46 H13 -1.5099 -0.6918 12.0669 H 1 <0> 0.1348 47 H14 -3.3101 -1.8855 13.2313 H 1 <0> 0.1286 48 H15 -2.8986 0.7216 16.5965 H 1 <0> 0.1420 49 H16 -2.4633 2.7477 16.8448 H 1 <0> 0.0623 50 H17 -1.2683 1.6331 17.5503 H 1 <0> 0.0622 51 H18 -5.2457 -2.0540 13.9929 H 1 <0> 0.0709 52 H19 -4.0502 -3.1635 14.7058 H 1 <0> 0.0723 53 H20 -6.5809 -2.3886 16.3129 H 1 <0> 0.1205 54 H21 -4.1433 -5.3477 15.5323 H 1 <0> 0.0717 55 H22 -5.5865 -6.1853 14.9126 H 1 <0> 0.0664 56 H23 -4.9546 -4.7543 14.0633 H 1 <0> 0.0659 57 H24 -7.5133 -4.1443 17.3605 H 1 <0> 0.0639 58 H25 -7.6791 -5.5576 16.2911 H 1 <0> 0.0655 59 H26 -6.4418 -5.5501 17.5707 H 1 <0> 0.0708 60 H27 5.5645 0.3169 1.2583 H 1 <0> 0.0692 61 H28 3.9634 -0.4482 1.3975 H 1 <0> 0.0660 62 H29 4.1081 1.2001 0.7414 H 1 <0> 0.0679 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 2 6 2 33 1 7 3 4 1 8 3 37 1 9 4 5 1 10 4 38 1 11 4 39 1 12 5 6 1 13 6 11 ar 14 6 7 ar 15 7 8 ar 16 7 40 1 17 8 9 ar 18 8 41 1 19 9 10 ar 20 9 12 1 21 10 11 ar 22 10 42 1 23 11 43 1 24 12 13 2 25 12 44 1 26 13 14 1 27 13 45 1 28 14 15 2 29 14 16 1 30 16 21 ar 31 16 17 ar 32 17 18 ar 33 17 46 1 34 18 19 ar 35 18 47 1 36 19 20 ar 37 19 27 1 38 20 21 ar 39 20 48 1 40 21 22 1 41 22 23 1 42 23 24 1 43 23 49 1 44 23 50 1 45 24 25 2 46 24 26 1 47 27 28 1 48 28 29 1 49 28 51 1 50 28 52 1 51 29 30 2 52 29 53 1 53 30 31 1 54 30 32 1 55 31 54 1 56 31 55 1 57 31 56 1 58 32 57 1 59 32 58 1 60 32 59 1 61 33 60 1 62 33 61 1 63 33 62 1 @MOLECULE ZINC04097345 71 72 0 0 0 SMALL USER_CHARGES isopropyl (E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenyl-pentyl]cyclopentyl]hept-5-enoate @ATOM 1 C1 -10.8495 -5.5559 -8.9568 C.3 1 <0> -0.1699 2 C2 -9.8205 -6.6791 -8.8134 C.3 1 <0> 0.0797 3 C3 -10.4960 -7.9170 -8.2201 C.3 1 <0> -0.1508 4 O1 -8.7490 -6.2446 -7.9351 O.3 1 <0> -0.3558 5 C4 -7.7004 -5.6338 -8.5090 C.2 1 <0> 0.4592 6 O2 -7.6787 -5.4678 -9.7056 O.2 1 <0> -0.5059 7 C5 -6.5504 -5.1553 -7.6609 C.3 1 <0> -0.1156 8 C6 -5.4956 -4.4999 -8.5547 C.3 1 <0> -0.1036 9 C7 -4.3280 -4.0140 -7.6936 C.3 1 <0> -0.0895 10 C8 -3.2891 -3.3686 -8.5739 C.2 1 <0> -0.1598 11 C9 -2.8899 -2.1455 -8.3273 C.2 1 <0> -0.1522 12 C10 -1.8510 -1.5000 -9.2077 C.3 1 <0> -0.0722 13 C11 -2.3884 -0.1699 -9.7396 C.3 1 <0> -0.0737 14 H1 -2.6875 0.4703 -8.9097 H 1 <0> 0.0819 15 C12 -1.3101 0.5339 -10.5892 C.3 1 <0> 0.1040 16 H2 -1.3770 1.6154 -10.4711 H 1 <0> 0.0640 17 C13 -1.6472 0.1257 -12.0449 C.3 1 <0> -0.1923 18 C14 -3.1960 0.1398 -12.0538 C.3 1 <0> 0.1055 19 H3 -3.5675 1.1577 -12.1722 H 1 <0> 0.0629 20 C15 -3.5875 -0.4204 -10.6708 C.3 1 <0> -0.0789 21 H4 -3.7871 -1.4895 -10.7431 H 1 <0> 0.0913 22 C16 -4.8239 0.3085 -10.1409 C.3 1 <0> -0.1056 23 C17 -6.0356 -0.0487 -11.0041 C.3 1 <0> -0.1472 24 C18 -7.2720 0.6803 -10.4742 C.3 1 <0> 0.1058 25 H5 -7.4067 0.4466 -9.4181 H 1 <0> 0.0963 26 C19 -8.5057 0.2279 -11.2580 C.3 1 <0> -0.1440 27 C20 -9.7578 0.8611 -10.6480 C.3 1 <0> -0.0773 28 C21 -10.9730 0.4155 -11.4200 C.ar 1 <0> -0.0811 29 C22 -11.4141 1.1548 -12.5015 C.ar 1 <0> -0.1186 30 C23 -12.5262 0.7438 -13.2123 C.ar 1 <0> -0.1181 31 C24 -13.2025 -0.4016 -12.8360 C.ar 1 <0> -0.1261 32 C25 -12.7644 -1.1380 -11.7512 C.ar 1 <0> -0.1174 33 C26 -11.6498 -0.7293 -11.0431 C.ar 1 <0> -0.1184 34 O3 -7.0979 2.0898 -10.6318 O.3 1 <0> -0.5604 35 O4 -3.6978 -0.7012 -13.0945 O.3 1 <0> -0.5588 36 O5 -0.0075 0.0698 -10.2286 O.3 1 <0> -0.5580 37 H6 -11.2595 -5.3116 -7.9768 H 1 <0> 0.0664 38 H7 -10.3683 -4.6740 -9.3795 H 1 <0> 0.0609 39 H8 -11.6539 -5.8821 -9.6161 H 1 <0> 0.0755 40 H9 -9.4105 -6.9234 -9.7934 H 1 <0> 0.0846 41 H10 -11.3003 -8.2432 -8.8794 H 1 <0> 0.0790 42 H11 -9.7629 -8.7171 -8.1180 H 1 <0> 0.0645 43 H12 -10.9060 -7.6726 -7.2401 H 1 <0> 0.0682 44 H13 -6.9129 -4.4285 -6.9338 H 1 <0> 0.1053 45 H14 -6.1075 -6.0027 -7.1376 H 1 <0> 0.1058 46 H15 -5.1331 -5.2267 -9.2817 H 1 <0> 0.0727 47 H16 -5.9385 -3.6525 -9.0779 H 1 <0> 0.0729 48 H17 -4.6905 -3.2873 -6.9665 H 1 <0> 0.0677 49 H18 -3.8851 -4.8615 -7.1703 H 1 <0> 0.0728 50 H19 -2.8736 -3.9143 -9.4082 H 1 <0> 0.1075 51 H20 -3.3054 -1.5997 -7.4931 H 1 <0> 0.1063 52 H21 -0.9450 -1.3204 -8.6289 H 1 <0> 0.0821 53 H22 -1.6227 -2.1603 -10.0444 H 1 <0> 0.0657 54 H23 -1.2687 -0.8728 -12.2635 H 1 <0> 0.0858 55 H24 -1.2501 0.8516 -12.7544 H 1 <0> 0.0684 56 H25 -5.0101 0.0062 -9.1104 H 1 <0> 0.0652 57 H26 -4.6553 1.3848 -10.1790 H 1 <0> 0.0674 58 H27 -5.8494 0.2537 -12.0347 H 1 <0> 0.0696 59 H28 -6.2041 -1.1249 -10.9661 H 1 <0> 0.0717 60 H29 -8.4102 0.5405 -12.2978 H 1 <0> 0.0663 61 H30 -8.5879 -0.8580 -11.2110 H 1 <0> 0.0726 62 H31 -9.8533 0.5485 -9.6081 H 1 <0> 0.0701 63 H32 -9.6756 1.9470 -10.6949 H 1 <0> 0.0783 64 H33 -10.8879 2.0517 -12.7932 H 1 <0> 0.1201 65 H34 -12.8682 1.3189 -14.0600 H 1 <0> 0.1211 66 H35 -14.0729 -0.7213 -13.3897 H 1 <0> 0.1206 67 H36 -13.2928 -2.0329 -11.4572 H 1 <0> 0.1206 68 H37 -11.3076 -1.3047 -10.1956 H 1 <0> 0.1190 69 H38 -6.9723 2.3705 -11.5486 H 1 <0> 0.3717 70 H39 -3.4807 -0.3960 -13.9860 H 1 <0> 0.3764 71 H40 0.7093 0.4795 -10.7320 H 1 <0> 0.3776 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 40 1 8 3 41 1 9 3 42 1 10 3 43 1 11 4 5 1 12 5 6 2 13 5 7 1 14 7 8 1 15 7 44 1 16 7 45 1 17 8 9 1 18 8 46 1 19 8 47 1 20 9 10 1 21 9 48 1 22 9 49 1 23 10 11 2 24 10 50 1 25 11 12 1 26 11 51 1 27 12 13 1 28 12 52 1 29 12 53 1 30 13 14 1 31 13 20 1 32 13 15 1 33 15 16 1 34 15 17 1 35 15 36 1 36 17 18 1 37 17 54 1 38 17 55 1 39 18 19 1 40 18 20 1 41 18 35 1 42 20 21 1 43 20 22 1 44 22 23 1 45 22 56 1 46 22 57 1 47 23 24 1 48 23 58 1 49 23 59 1 50 24 25 1 51 24 26 1 52 24 34 1 53 26 27 1 54 26 60 1 55 26 61 1 56 27 28 1 57 27 62 1 58 27 63 1 59 28 33 ar 60 28 29 ar 61 29 30 ar 62 29 64 1 63 30 31 ar 64 30 65 1 65 31 32 ar 66 31 66 1 67 32 33 ar 68 32 67 1 69 33 68 1 70 34 69 1 71 35 70 1 72 36 71 1 @MOLECULE ZINC03831450 68 70 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.3720 1.0238 -0.8102 C.3 1 <0> -0.1563 2 C2 -2.6369 -0.4750 -0.9671 C.3 1 <0> -0.1056 3 C3 -1.9036 -0.9957 -2.2048 C.3 1 <0> -0.0573 4 C4 -2.3706 -0.2201 -3.4382 C.3 1 <0> -0.1480 5 C5 -0.3965 -0.8046 -2.0228 C.3 1 <0> -0.1705 6 C6 -2.2057 -2.4606 -2.3885 C.2 1 <0> 0.4597 7 O1 -3.1729 -2.9496 -1.8543 O.2 1 <0> -0.4984 8 O2 -1.4003 -3.2222 -3.1454 O.3 1 <0> -0.3245 9 C7 -1.9551 -4.4295 -3.6714 C.3 1 <0> 0.1002 10 H1 -3.0050 -4.2615 -3.9113 H 1 <0> 0.0737 11 C8 -1.8571 -5.5242 -2.6110 C.3 1 <0> -0.1346 12 C9 -2.4304 -6.8208 -3.2003 C.3 1 <0> -0.0597 13 H2 -3.4595 -6.6580 -3.5205 H 1 <0> 0.0833 14 C10 -1.5798 -7.1986 -4.3859 C.2 1 <0> -0.1359 15 C11 -1.0215 -6.2713 -5.1415 C.2 1 <0> -0.0889 16 C12 -1.2163 -4.7994 -4.9346 C.3 1 <0> -0.0428 17 H3 -1.8047 -4.4315 -5.7751 H 1 <0> 0.0834 18 C13 0.1520 -4.1207 -5.0242 C.3 1 <0> -0.0596 19 H4 0.8242 -4.5537 -4.2835 H 1 <0> 0.0757 20 C14 0.7196 -4.3467 -6.4267 C.3 1 <0> -0.0618 21 H5 1.7599 -4.0219 -6.4455 H 1 <0> 0.0836 22 C15 0.6507 -5.7886 -6.8278 C.2 1 <0> -0.1389 23 C16 -0.1435 -6.6787 -6.2625 C.2 1 <0> -0.1227 24 C17 -0.0810 -3.5130 -7.4291 C.3 1 <0> -0.1589 25 C18 -0.0010 -2.6208 -4.7641 C.3 1 <0> -0.1269 26 C19 1.1812 -1.8726 -5.3835 C.3 1 <0> -0.1385 27 C20 1.1260 -0.4005 -4.9703 C.3 1 <0> 0.1041 28 H6 0.0862 -0.0836 -4.8905 H 1 <0> 0.0806 29 C21 1.8411 0.4526 -6.0215 C.3 1 <0> -0.1562 30 C22 1.8200 1.9207 -5.5840 C.3 1 <0> 0.1084 31 H7 0.7881 2.2588 -5.4897 H 1 <0> 0.0666 32 C23 2.5273 2.0444 -4.2284 C.3 1 <0> -0.2065 33 C24 1.9139 1.0383 -3.2793 C.2 1 <0> 0.4893 34 O3 1.5581 1.3653 -2.1718 O.2 1 <0> -0.4426 35 O4 1.7748 -0.2345 -3.7046 O.3 1 <0> -0.3591 36 O5 2.4986 2.7194 -6.5554 O.3 1 <0> -0.5558 37 C25 -2.3834 -7.9331 -2.1507 C.3 1 <0> -0.1425 38 H8 -1.3071 1.1894 -0.6468 H 1 <0> 0.0635 39 H9 -2.6861 1.5448 -1.7146 H 1 <0> 0.0580 40 H10 -2.9340 1.4048 0.0425 H 1 <0> 0.0585 41 H11 -2.2773 -1.0019 -0.0833 H 1 <0> 0.0675 42 H12 -3.7075 -0.6447 -1.0808 H 1 <0> 0.0725 43 H13 -2.2417 0.8485 -3.2658 H 1 <0> 0.0789 44 H14 -1.7798 -0.5225 -4.3028 H 1 <0> 0.0642 45 H15 -3.4231 -0.4337 -3.6247 H 1 <0> 0.0625 46 H16 -0.0638 -1.3572 -1.1441 H 1 <0> 0.0566 47 H17 0.1259 -1.1756 -2.9046 H 1 <0> 0.0913 48 H18 -0.1780 0.2549 -1.8899 H 1 <0> 0.0848 49 H19 -0.8135 -5.6761 -2.3354 H 1 <0> 0.0744 50 H20 -2.4315 -5.2354 -1.7309 H 1 <0> 0.0805 51 H21 -1.4248 -8.2414 -4.6200 H 1 <0> 0.1157 52 H22 1.2893 -6.1201 -7.6332 H 1 <0> 0.1066 53 H23 -0.1493 -7.7002 -6.6130 H 1 <0> 0.1185 54 H24 -0.0041 -2.4577 -7.1673 H 1 <0> 0.0742 55 H25 0.3176 -3.6687 -8.4315 H 1 <0> 0.0563 56 H26 -1.1270 -3.8186 -7.4025 H 1 <0> 0.0568 57 H27 -0.9297 -2.2672 -5.2120 H 1 <0> 0.0615 58 H28 -0.0235 -2.4388 -3.6897 H 1 <0> 0.1214 59 H29 2.1143 -2.3137 -5.0329 H 1 <0> 0.0842 60 H30 1.1296 -1.9473 -6.4697 H 1 <0> 0.1025 61 H31 2.8736 0.1175 -6.1208 H 1 <0> 0.0916 62 H32 1.3318 0.3513 -6.9798 H 1 <0> 0.0976 63 H33 3.5904 1.8358 -4.3482 H 1 <0> 0.1170 64 H34 2.3920 3.0515 -3.8340 H 1 <0> 0.1064 65 H35 2.5233 3.6622 -6.3415 H 1 <0> 0.3853 66 H36 -2.9746 -7.6394 -1.2834 H 1 <0> 0.0587 67 H37 -2.7916 -8.8504 -2.5750 H 1 <0> 0.0588 68 H38 -1.3505 -8.1018 -1.8461 H 1 <0> 0.0572 @BOND 1 1 2 1 2 1 38 1 3 1 39 1 4 1 40 1 5 2 3 1 6 2 41 1 7 2 42 1 8 3 4 1 9 3 5 1 10 3 6 1 11 4 43 1 12 4 44 1 13 4 45 1 14 5 46 1 15 5 47 1 16 5 48 1 17 6 7 2 18 6 8 1 19 8 9 1 20 9 10 1 21 9 16 1 22 9 11 1 23 11 12 1 24 11 49 1 25 11 50 1 26 12 13 1 27 12 14 1 28 12 37 1 29 14 15 2 30 14 51 1 31 15 23 1 32 15 16 1 33 16 17 1 34 16 18 1 35 18 19 1 36 18 20 1 37 18 25 1 38 20 21 1 39 20 22 1 40 20 24 1 41 22 23 2 42 22 52 1 43 23 53 1 44 24 54 1 45 24 55 1 46 24 56 1 47 25 26 1 48 25 57 1 49 25 58 1 50 26 27 1 51 26 59 1 52 26 60 1 53 27 28 1 54 27 35 1 55 27 29 1 56 29 30 1 57 29 61 1 58 29 62 1 59 30 31 1 60 30 32 1 61 30 36 1 62 32 33 1 63 32 63 1 64 32 64 1 65 33 34 2 66 33 35 1 67 36 65 1 68 37 66 1 69 37 67 1 70 37 68 1 @MOLECULE ZINC00608359 58 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1521 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0533 3 O1 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.3045 4 C3 0.7768 -1.8109 -1.3363 C.ar 1 <0> 0.1029 5 C4 0.2435 -2.6690 -0.3879 C.ar 1 <0> -0.1717 6 C5 0.3516 -4.0370 -0.5549 C.ar 1 <0> -0.1122 7 C6 0.9916 -4.5523 -1.6668 C.ar 1 <0> -0.0760 8 C7 1.5263 -3.7019 -2.6164 C.ar 1 <0> -0.1553 9 C8 1.4160 -2.3297 -2.4582 C.ar 1 <0> 0.1045 10 O2 1.9361 -1.4917 -3.3945 O.3 1 <0> -0.3047 11 C9 2.5780 -2.0947 -4.5199 C.3 1 <0> 0.0530 12 C10 3.0962 -1.0022 -5.4574 C.3 1 <0> -0.1515 13 C11 1.1070 -6.0444 -1.8436 C.3 1 <0> -0.0304 14 C12 -0.0882 -6.5538 -2.6071 C.ar 1 <0> 0.1804 15 C13 -1.2431 -6.9558 -1.9181 C.ar 1 <0> -0.0926 16 C14 -1.3304 -6.9005 -0.5177 C.ar 1 <0> -0.1666 17 C15 -2.4775 -7.3036 0.1016 C.ar 1 <0> 0.1234 18 C16 -3.5715 -7.7733 -0.6417 C.ar 1 <0> 0.1451 19 C17 -3.5159 -7.8384 -2.0047 C.ar 1 <0> -0.1904 20 C18 -2.3507 -7.4307 -2.6689 C.ar 1 <0> -0.0100 21 C19 -2.2347 -7.4744 -4.0705 C.ar 1 <0> -0.1603 22 C20 -1.0704 -7.0613 -4.6431 C.ar 1 <0> 0.0824 23 N1 -0.0527 -6.6170 -3.9180 N.ar 1 <0> -0.4841 24 O3 -4.7003 -8.1687 0.0032 O.3 1 <0> -0.3004 25 C21 -5.7801 -8.6372 -0.8072 C.3 1 <0> 0.0501 26 C22 -6.9550 -9.0345 0.0887 C.3 1 <0> -0.1523 27 O4 -2.5617 -7.2499 1.4573 O.3 1 <0> -0.3006 28 C23 -1.4163 -6.7634 2.1597 C.3 1 <0> 0.0493 29 C24 -1.6969 -6.7761 3.6637 C.3 1 <0> -0.1523 30 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0669 31 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0665 32 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0783 33 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0612 34 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0603 35 H6 -0.2563 -2.2690 0.4819 H 1 <0> 0.1346 36 H7 -0.0645 -4.7047 0.1850 H 1 <0> 0.1215 37 H8 2.0261 -4.1070 -3.4839 H 1 <0> 0.1390 38 H9 3.4131 -2.7058 -4.1775 H 1 <0> 0.0617 39 H10 1.8634 -2.7219 -5.0528 H 1 <0> 0.0623 40 H11 3.5858 -1.4622 -6.3157 H 1 <0> 0.0786 41 H12 2.2611 -0.3911 -5.7998 H 1 <0> 0.0659 42 H13 3.8108 -0.3750 -4.9244 H 1 <0> 0.0662 43 H14 2.0171 -6.2754 -2.3972 H 1 <0> 0.0982 44 H15 1.1449 -6.5244 -0.8657 H 1 <0> 0.0909 45 H16 -0.4951 -6.5416 0.0653 H 1 <0> 0.1463 46 H17 -4.3635 -8.2018 -2.5668 H 1 <0> 0.1448 47 H18 -3.0527 -7.8289 -4.6801 H 1 <0> 0.1367 48 H19 -0.9745 -7.0922 -5.7184 H 1 <0> 0.1536 49 H20 -6.0936 -7.8456 -1.4877 H 1 <0> 0.0648 50 H21 -5.4532 -9.5030 -1.3830 H 1 <0> 0.0650 51 H22 -6.6415 -9.8261 0.7693 H 1 <0> 0.0679 52 H23 -7.2819 -8.1687 0.6645 H 1 <0> 0.0678 53 H24 -7.7786 -9.3918 -0.5294 H 1 <0> 0.0806 54 H25 -0.5597 -7.4023 1.9445 H 1 <0> 0.0647 55 H26 -1.1992 -5.7445 1.8391 H 1 <0> 0.0630 56 H27 -2.5535 -6.1372 3.8788 H 1 <0> 0.0677 57 H28 -1.9140 -7.7950 3.9842 H 1 <0> 0.0681 58 H29 -0.8232 -6.4050 4.1994 H 1 <0> 0.0808 @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 9 ar 10 4 5 ar 11 5 6 ar 12 5 35 1 13 6 7 ar 14 6 36 1 15 7 8 ar 16 7 13 1 17 8 9 ar 18 8 37 1 19 9 10 1 20 10 11 1 21 11 12 1 22 11 38 1 23 11 39 1 24 12 40 1 25 12 41 1 26 12 42 1 27 13 14 1 28 13 43 1 29 13 44 1 30 14 23 ar 31 14 15 ar 32 15 20 ar 33 15 16 ar 34 16 17 ar 35 16 45 1 36 17 18 ar 37 17 27 1 38 18 19 ar 39 18 24 1 40 19 20 ar 41 19 46 1 42 20 21 ar 43 21 22 ar 44 21 47 1 45 22 23 ar 46 22 48 1 47 24 25 1 48 25 26 1 49 25 49 1 50 25 50 1 51 26 51 1 52 26 52 1 53 26 53 1 54 27 28 1 55 28 29 1 56 28 54 1 57 28 55 1 58 29 56 1 59 29 57 1 60 29 58 1 @MOLECULE ZINC00608382 55 58 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.7516 0.9151 -0.7534 C.3 1 <0> -0.0950 2 C2 -0.3393 -0.5300 -0.6407 C.2 1 <0> -0.2613 3 C3 -0.3181 -1.3569 -1.7886 C.2 1 <0> 0.4254 4 O1 -0.6295 -0.9262 -2.8865 O.2 1 <0> -0.4480 5 C4 0.0966 -2.7623 -1.6043 C.ar 1 <0> -0.2312 6 C5 0.1477 -3.6492 -2.6786 C.ar 1 <0> 0.0194 7 C6 0.5399 -4.9567 -2.4737 C.ar 1 <0> -0.1618 8 C7 0.8832 -5.3961 -1.2084 C.ar 1 <0> -0.0029 9 C8 0.8383 -4.5248 -0.1200 C.ar 1 <0> -0.1640 10 C9 0.4421 -3.1924 -0.3147 C.ar 1 <0> 0.2118 11 O2 0.3909 -2.3289 0.7172 O.3 1 <0> -0.1939 12 C10 0.0206 -1.0480 0.5642 C.2 1 <0> 0.1926 13 C11 -0.0016 -0.1688 1.7503 C.ar 1 <0> -0.0729 14 C12 -0.6413 -0.5848 2.9201 C.ar 1 <0> -0.0747 15 C13 -0.6583 0.2416 4.0243 C.ar 1 <0> -0.1224 16 C14 -0.0438 1.4805 3.9748 C.ar 1 <0> -0.0905 17 C15 0.5918 1.8991 2.8191 C.ar 1 <0> -0.1205 18 C16 0.6218 1.0803 1.7095 C.ar 1 <0> -0.0778 19 C17 1.2048 -5.0004 1.2265 C.2 1 <0> 0.5204 20 O3 1.1644 -4.2382 2.1719 O.2 1 <0> -0.4646 21 O4 1.5845 -6.2804 1.4087 O.3 1 <0> -0.3677 22 C18 1.9256 -6.6726 2.7398 C.3 1 <0> 0.0333 23 C19 2.3282 -8.1487 2.7491 C.3 1 <0> -0.0011 24 N1 3.5402 -8.3309 1.9393 N.4 1 <0> -0.3852 25 C20 3.8366 -9.7635 1.8204 C.3 1 <0> -0.0072 26 C21 5.0511 -9.9632 0.9111 C.3 1 <0> -0.1464 27 C22 6.2581 -9.2389 1.5142 C.3 1 <0> -0.1392 28 C23 5.9112 -7.7593 1.7028 C.3 1 <0> -0.1454 29 C24 4.6649 -7.6413 2.5827 C.3 1 <0> -0.0147 30 H1 0.1344 1.5366 -0.8830 H 1 <0> 0.0753 31 H2 -1.4110 1.0389 -1.6124 H 1 <0> 0.0802 32 H3 -1.2763 1.2150 0.1537 H 1 <0> 0.0753 33 H4 -0.1195 -3.3139 -3.6698 H 1 <0> 0.1559 34 H5 0.5786 -5.6416 -3.3078 H 1 <0> 0.1510 35 H6 1.1880 -6.4218 -1.0617 H 1 <0> 0.1504 36 H7 -1.1219 -1.5512 2.9599 H 1 <0> 0.1281 37 H8 -1.1525 -0.0788 4.9295 H 1 <0> 0.1321 38 H9 -0.0607 2.1239 4.8421 H 1 <0> 0.1319 39 H10 1.0693 2.8673 2.7874 H 1 <0> 0.1354 40 H11 1.1221 1.4064 0.8096 H 1 <0> 0.1343 41 H12 2.7590 -6.0665 3.0949 H 1 <0> 0.0945 42 H13 1.0656 -6.5264 3.3933 H 1 <0> 0.1173 43 H14 2.5246 -8.4653 3.7735 H 1 <0> 0.1517 44 H15 1.5191 -8.7486 2.3323 H 1 <0> 0.1446 45 H16 4.0512 -10.1729 2.8075 H 1 <0> 0.1298 46 H17 2.9755 -10.2781 1.3940 H 1 <0> 0.1319 47 H18 5.2706 -11.0274 0.8255 H 1 <0> 0.1134 48 H19 4.8374 -9.5544 -0.0765 H 1 <0> 0.0881 49 H20 6.5037 -9.6815 2.4795 H 1 <0> 0.0824 50 H21 7.1113 -9.3305 0.8422 H 1 <0> 0.0949 51 H22 6.7456 -7.2482 2.1831 H 1 <0> 0.1127 52 H23 5.7155 -7.3047 0.7316 H 1 <0> 0.0877 53 H24 4.4153 -6.5890 2.7191 H 1 <0> 0.1274 54 H25 4.8618 -8.0959 3.5536 H 1 <0> 0.1318 55 H26 3.3906 -7.9429 1.0200 H 1 <0> 0.4275 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 12 2 6 2 3 1 7 3 4 2 8 3 5 1 9 5 10 ar 10 5 6 ar 11 6 7 ar 12 6 33 1 13 7 8 ar 14 7 34 1 15 8 9 ar 16 8 35 1 17 9 10 ar 18 9 19 1 19 10 11 1 20 11 12 1 21 12 13 1 22 13 18 ar 23 13 14 ar 24 14 15 ar 25 14 36 1 26 15 16 ar 27 15 37 1 28 16 17 ar 29 16 38 1 30 17 18 ar 31 17 39 1 32 18 40 1 33 19 20 2 34 19 21 1 35 21 22 1 36 22 23 1 37 22 41 1 38 22 42 1 39 23 24 1 40 23 43 1 41 23 44 1 42 24 29 1 43 24 25 1 44 24 55 1 45 25 26 1 46 25 45 1 47 25 46 1 48 26 27 1 49 26 47 1 50 26 48 1 51 27 28 1 52 27 49 1 53 27 50 1 54 28 29 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 @MOLECULE ZINC03831449 57 61 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> -0.3039 3 C2 0.6062 -0.6075 -1.0564 C.ar 1 <0> 0.1064 4 C3 1.1729 0.1590 -2.0621 C.ar 1 <0> -0.1807 5 C4 1.7870 -0.4560 -3.1371 C.ar 1 <0> -0.0623 6 C5 1.8372 -1.8356 -3.2121 C.ar 1 <0> -0.1088 7 C6 1.2734 -2.6062 -2.2124 C.ar 1 <0> -0.1042 8 C7 0.6617 -1.9961 -1.1290 C.ar 1 <0> 0.0883 9 O2 0.1119 -2.7526 -0.1417 O.3 1 <0> -0.4848 10 C8 2.4028 0.3792 -4.2300 C.3 1 <0> 0.1078 11 H1 1.9802 1.3837 -4.2071 H 1 <0> 0.0964 12 C9 3.9227 0.4525 -4.0312 C.3 1 <0> 0.0637 13 H2 4.3460 -0.5516 -4.0591 H 1 <0> 0.0966 14 O3 4.4761 1.2394 -5.0916 O.3 1 <0> -0.2904 15 C10 4.0413 0.9606 -6.3509 C.ar 1 <0> 0.0653 16 C11 4.7745 1.4099 -7.4392 C.ar 1 <0> -0.1149 17 C12 4.3442 1.1377 -8.7239 C.ar 1 <0> -0.0594 18 C13 3.1817 0.4176 -8.9280 C.ar 1 <0> -0.0886 19 C14 2.4473 -0.0342 -7.8480 C.ar 1 <0> -0.0942 20 C15 2.8747 0.2338 -6.5560 C.ar 1 <0> 0.0450 21 O4 2.1446 -0.2243 -5.5024 O.3 1 <0> -0.2925 22 C16 2.7144 0.1254 -10.3306 C.3 1 <0> 0.1552 23 H3 1.6358 -0.0316 -10.3293 H 1 <0> 0.1042 24 C17 3.4155 -1.1376 -10.8516 C.3 1 <0> 0.0435 25 H4 3.1498 -1.9928 -10.2302 H 1 <0> 0.1036 26 C18 2.9355 -1.3634 -12.2741 C.2 1 <0> 0.3740 27 O5 2.6859 -2.4744 -12.6944 O.2 1 <0> -0.4218 28 C19 2.7885 -0.1701 -13.1146 C.ar 1 <0> -0.2923 29 C20 2.6005 -0.2889 -14.5007 C.ar 1 <0> 0.2234 30 C21 2.4525 0.8523 -15.2685 C.ar 1 <0> -0.2217 31 C22 2.4925 2.1050 -14.6685 C.ar 1 <0> 0.2010 32 C23 2.6840 2.2289 -13.2984 C.ar 1 <0> -0.2018 33 C24 2.8364 1.1006 -12.5119 C.ar 1 <0> 0.2215 34 O6 3.0343 1.2281 -11.1787 O.3 1 <0> -0.2857 35 O7 2.3435 3.2187 -15.4289 O.3 1 <0> -0.4897 36 O8 2.5646 -1.5132 -15.0827 O.3 1 <0> -0.4793 37 O9 4.8319 -0.9484 -10.8386 O.3 1 <0> -0.5250 38 C25 4.2359 1.1070 -2.6842 C.3 1 <0> 0.0865 39 O10 5.6454 1.0677 -2.4518 O.3 1 <0> -0.5609 40 H5 1.0053 1.8021 0.0021 H 1 <0> 0.0564 41 H6 -0.5445 1.7859 -0.8732 H 1 <0> 0.0574 42 H7 -0.5275 1.7763 0.9067 H 1 <0> 0.1050 43 H8 1.1344 1.2368 -2.0063 H 1 <0> 0.1366 44 H9 2.3175 -2.3124 -4.0537 H 1 <0> 0.1350 45 H10 1.3136 -3.6837 -2.2735 H 1 <0> 0.1427 46 H11 -0.8162 -2.9794 -0.2906 H 1 <0> 0.3909 47 H12 5.6825 1.9734 -7.2824 H 1 <0> 0.1401 48 H13 4.9167 1.4883 -9.5699 H 1 <0> 0.1422 49 H14 1.5395 -0.5964 -8.0102 H 1 <0> 0.1382 50 H15 2.3061 0.7695 -16.3353 H 1 <0> 0.1463 51 H16 2.7144 3.2089 -12.8456 H 1 <0> 0.1499 52 H17 1.4263 3.5097 -15.5246 H 1 <0> 0.4030 53 H18 1.6798 -1.9004 -15.1302 H 1 <0> 0.4033 54 H19 5.3336 -1.7114 -11.1568 H 1 <0> 0.3895 55 H20 3.8985 2.1433 -2.6966 H 1 <0> 0.0602 56 H21 3.7215 0.5668 -1.8894 H 1 <0> 0.0748 57 H22 5.9171 1.4663 -1.6137 H 1 <0> 0.3867 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 43 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 44 1 14 7 8 ar 15 7 45 1 16 8 9 1 17 9 46 1 18 10 11 1 19 10 21 1 20 10 12 1 21 12 13 1 22 12 14 1 23 12 38 1 24 14 15 1 25 15 20 ar 26 15 16 ar 27 16 17 ar 28 16 47 1 29 17 18 ar 30 17 48 1 31 18 19 ar 32 18 22 1 33 19 20 ar 34 19 49 1 35 20 21 1 36 22 23 1 37 22 34 1 38 22 24 1 39 24 25 1 40 24 26 1 41 24 37 1 42 26 27 2 43 26 28 1 44 28 33 ar 45 28 29 ar 46 29 30 ar 47 29 36 1 48 30 31 ar 49 30 50 1 50 31 32 ar 51 31 35 1 52 32 33 ar 53 32 51 1 54 33 34 1 55 35 52 1 56 36 53 1 57 37 54 1 58 38 39 1 59 38 55 1 60 38 56 1 61 39 57 1 @MOLECULE ZINC03831448 57 61 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0221 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3041 3 C2 0.6062 -0.6075 -1.0564 C.ar 1 <0> 0.1077 4 C3 1.1729 0.1590 -2.0621 C.ar 1 <0> -0.1772 5 C4 1.7870 -0.4560 -3.1371 C.ar 1 <0> -0.0619 6 C5 1.8372 -1.8356 -3.2121 C.ar 1 <0> -0.1146 7 C6 1.2734 -2.6062 -2.2124 C.ar 1 <0> -0.1060 8 C7 0.6617 -1.9961 -1.1290 C.ar 1 <0> 0.0879 9 O2 0.1119 -2.7526 -0.1417 O.3 1 <0> -0.4845 10 C8 2.4028 0.3792 -4.2300 C.3 1 <0> 0.1081 11 H1 2.6720 1.3592 -3.8361 H 1 <0> 0.1019 12 C9 1.4028 0.5417 -5.3828 C.3 1 <0> 0.0639 13 H2 0.5070 1.0483 -5.0236 H 1 <0> 0.1375 14 O3 2.0234 1.3263 -6.4071 O.3 1 <0> -0.2865 15 C10 3.2959 0.9870 -6.7507 C.ar 1 <0> 0.0655 16 C11 3.8219 1.4437 -7.9501 C.ar 1 <0> -0.1151 17 C12 5.1136 1.1104 -8.3112 C.ar 1 <0> -0.0591 18 C13 5.8851 0.3219 -7.4780 C.ar 1 <0> -0.0888 19 C14 5.3666 -0.1376 -6.2822 C.ar 1 <0> -0.0953 20 C15 4.0703 0.1915 -5.9148 C.ar 1 <0> 0.0446 21 O4 3.5710 -0.2748 -4.7373 O.3 1 <0> -0.2951 22 C16 7.2938 -0.0377 -7.8746 C.3 1 <0> 0.1550 23 H3 7.5849 -0.9654 -7.3819 H 1 <0> 0.1041 24 C17 8.2485 1.0885 -7.4519 C.3 1 <0> 0.0436 25 H4 8.2298 1.2037 -6.3682 H 1 <0> 0.1034 26 C18 9.6416 0.6904 -7.9054 C.2 1 <0> 0.3739 27 O5 10.6186 0.8871 -7.2127 O.2 1 <0> -0.4217 28 C19 9.7463 0.0552 -9.2237 C.ar 1 <0> -0.2924 29 C20 10.9965 -0.1161 -9.8390 C.ar 1 <0> 0.2233 30 C21 11.0683 -0.7289 -11.0770 C.ar 1 <0> -0.2216 31 C22 9.9089 -1.1682 -11.7046 C.ar 1 <0> 0.2011 32 C23 8.6688 -0.9963 -11.1033 C.ar 1 <0> -0.2018 33 C24 8.5739 -0.3838 -9.8661 C.ar 1 <0> 0.2214 34 O6 7.3612 -0.2086 -9.2902 O.3 1 <0> -0.2858 35 O7 9.9891 -1.7710 -12.9174 O.3 1 <0> -0.4897 36 O8 12.1253 0.3165 -9.2243 O.3 1 <0> -0.4793 37 O9 7.8629 2.3138 -8.0779 O.3 1 <0> -0.5251 38 C25 1.0295 -0.8335 -5.9398 C.3 1 <0> 0.0503 39 O10 0.0127 -0.6852 -6.9328 O.3 1 <0> -0.5609 40 H5 1.0053 1.8021 0.0021 H 1 <0> 0.0578 41 H6 -0.5445 1.7859 -0.8732 H 1 <0> 0.0576 42 H7 -0.5275 1.7763 0.9067 H 1 <0> 0.1050 43 H8 1.1344 1.2368 -2.0063 H 1 <0> 0.1378 44 H9 2.3175 -2.3124 -4.0537 H 1 <0> 0.1354 45 H10 1.3136 -3.6837 -2.2735 H 1 <0> 0.1422 46 H11 -0.8162 -2.9794 -0.2906 H 1 <0> 0.3905 47 H12 3.2213 2.0599 -8.6027 H 1 <0> 0.1398 48 H13 5.5211 1.4668 -9.2457 H 1 <0> 0.1419 49 H14 5.9715 -0.7534 -5.6331 H 1 <0> 0.1380 50 H15 12.0263 -0.8658 -11.5565 H 1 <0> 0.1464 51 H16 7.7757 -1.3413 -11.6031 H 1 <0> 0.1499 52 H17 10.0957 -2.7311 -12.8732 H 1 <0> 0.4031 53 H18 12.5391 -0.3439 -8.6518 H 1 <0> 0.4033 54 H19 8.4272 3.0658 -7.8515 H 1 <0> 0.3894 55 H20 1.9096 -1.2954 -6.3872 H 1 <0> 0.0555 56 H21 0.6591 -1.4644 -5.1318 H 1 <0> 0.0725 57 H22 -0.2736 -1.5190 -7.3302 H 1 <0> 0.3846 @BOND 1 1 2 1 2 1 40 1 3 1 41 1 4 1 42 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 43 1 10 5 6 ar 11 5 10 1 12 6 7 ar 13 6 44 1 14 7 8 ar 15 7 45 1 16 8 9 1 17 9 46 1 18 10 11 1 19 10 21 1 20 10 12 1 21 12 13 1 22 12 14 1 23 12 38 1 24 14 15 1 25 15 20 ar 26 15 16 ar 27 16 17 ar 28 16 47 1 29 17 18 ar 30 17 48 1 31 18 19 ar 32 18 22 1 33 19 20 ar 34 19 49 1 35 20 21 1 36 22 23 1 37 22 34 1 38 22 24 1 39 24 25 1 40 24 26 1 41 24 37 1 42 26 27 2 43 26 28 1 44 28 33 ar 45 28 29 ar 46 29 30 ar 47 29 36 1 48 30 31 ar 49 30 50 1 50 31 32 ar 51 31 35 1 52 32 33 ar 53 32 51 1 54 33 34 1 55 35 52 1 56 36 53 1 57 37 54 1 58 38 39 1 59 38 55 1 60 38 56 1 61 39 57 1 @MOLECULE ZINC04026871 64 68 0 0 0 SMALL USER_CHARGES (13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1408 2 C2 -0.7288 1.5792 1.2668 C.3 1 <0> -0.0628 3 C3 -0.6014 3.0852 1.3689 C.3 1 <0> -0.1069 4 C4 0.9013 3.4202 1.3127 C.3 1 <0> -0.1199 5 C5 1.6650 2.7167 2.4371 C.3 1 <0> -0.0708 6 H1 2.7304 2.9242 2.3365 H 1 <0> 0.0771 7 C6 1.4331 1.1998 2.3819 C.3 1 <0> -0.0780 8 H2 1.7684 0.8176 1.4178 H 1 <0> 0.0872 9 C7 -0.0569 0.9644 2.5255 C.3 1 <0> -0.0844 10 H3 -0.4314 1.4421 3.4309 H 1 <0> 0.0838 11 C8 -0.5189 -0.4942 2.4391 C.3 1 <0> -0.1128 12 C9 -2.0079 -0.3628 2.0166 C.3 1 <0> -0.1377 13 C10 -2.1420 1.0095 1.3100 C.3 1 <0> 0.0965 14 H4 -2.7970 1.6666 1.8821 H 1 <0> 0.0887 15 O1 -2.6553 0.8340 -0.0368 O.3 1 <0> -0.3440 16 C11 -3.9824 0.9485 -0.2030 C.2 1 <0> 0.4588 17 O2 -4.6916 1.1874 0.7456 O.2 1 <0> -0.5070 18 C12 -4.5877 0.7790 -1.5726 C.3 1 <0> -0.1086 19 C13 -6.1047 0.9574 -1.4854 C.3 1 <0> -0.0689 20 C14 -6.7100 0.7879 -2.8550 C.ar 1 <0> -0.0868 21 C15 -6.8664 1.8845 -3.6821 C.ar 1 <0> -0.1151 22 C16 -7.4168 1.7281 -4.9405 C.ar 1 <0> -0.1178 23 C17 -7.8213 0.4771 -5.3674 C.ar 1 <0> -0.1214 24 C18 -7.6697 -0.6186 -4.5383 C.ar 1 <0> -0.1177 25 C19 -7.1141 -0.4632 -3.2822 C.ar 1 <0> -0.1152 26 C20 2.2140 0.5066 3.4928 C.3 1 <0> -0.1115 27 C21 1.6926 0.9681 4.8555 C.3 1 <0> -0.0982 28 C22 1.7596 2.4840 4.9087 C.2 1 <0> -0.0244 29 C23 2.3301 3.0442 5.9746 C.2 1 <0> -0.2448 30 C24 2.3819 4.5056 6.0942 C.2 1 <0> 0.3868 31 O3 3.1886 5.0602 6.8109 O.2 1 <0> -0.4576 32 C25 1.3726 5.2855 5.2743 C.3 1 <0> -0.1593 33 C26 1.4406 4.7569 3.8422 C.3 1 <0> -0.1096 34 C27 1.1632 3.2653 3.7793 C.3 1 <0> -0.0647 35 H5 0.0834 3.1215 3.8178 H 1 <0> 0.0951 36 H6 -0.0263 -0.0039 -0.0142 H 1 <0> 0.0584 37 H7 1.0194 1.4362 0.0162 H 1 <0> 0.0660 38 H8 -0.5211 1.4736 -0.8748 H 1 <0> 0.0613 39 H9 -1.1179 3.5580 0.5336 H 1 <0> 0.0664 40 H10 -1.0270 3.4298 2.3114 H 1 <0> 0.0666 41 H11 1.0321 4.4979 1.4105 H 1 <0> 0.0690 42 H12 1.3014 3.0975 0.3515 H 1 <0> 0.0730 43 H13 0.0503 -1.0349 1.6830 H 1 <0> 0.0743 44 H14 -0.4351 -0.9834 3.4095 H 1 <0> 0.0706 45 H15 -2.2738 -1.1654 1.3287 H 1 <0> 0.0744 46 H16 -2.6506 -0.3951 2.8963 H 1 <0> 0.0746 47 H17 -4.1722 1.5265 -2.2485 H 1 <0> 0.1067 48 H18 -4.3602 -0.2181 -1.9496 H 1 <0> 0.1067 49 H19 -6.5202 0.2099 -0.8095 H 1 <0> 0.0824 50 H20 -6.3322 1.9545 -1.1085 H 1 <0> 0.0824 51 H21 -6.5549 2.8626 -3.3467 H 1 <0> 0.1222 52 H22 -7.5350 2.5841 -5.5883 H 1 <0> 0.1229 53 H23 -8.2554 0.3557 -6.3489 H 1 <0> 0.1221 54 H24 -7.9857 -1.5960 -4.8719 H 1 <0> 0.1229 55 H25 -6.9960 -1.3192 -2.6343 H 1 <0> 0.1222 56 H26 2.0904 -0.5727 3.4039 H 1 <0> 0.0719 57 H27 3.2708 0.7584 3.4047 H 1 <0> 0.0670 58 H28 2.3121 0.5461 5.6467 H 1 <0> 0.0768 59 H29 0.6600 0.6425 4.9819 H 1 <0> 0.0854 60 H30 2.7538 2.4231 6.7500 H 1 <0> 0.1332 61 H31 1.6004 6.2588 5.3032 H 1 <0> 0.0828 62 H32 0.3714 5.1344 5.6778 H 1 <0> 0.0980 63 H33 2.4344 4.9508 3.4387 H 1 <0> 0.0699 64 H34 0.7025 5.2815 3.2356 H 1 <0> 0.0827 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 9 1 6 2 13 1 7 2 3 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 34 1 16 5 7 1 17 7 8 1 18 7 9 1 19 7 26 1 20 9 10 1 21 9 11 1 22 11 12 1 23 11 43 1 24 11 44 1 25 12 13 1 26 12 45 1 27 12 46 1 28 13 14 1 29 13 15 1 30 15 16 1 31 16 17 2 32 16 18 1 33 18 19 1 34 18 47 1 35 18 48 1 36 19 20 1 37 19 49 1 38 19 50 1 39 20 25 ar 40 20 21 ar 41 21 22 ar 42 21 51 1 43 22 23 ar 44 22 52 1 45 23 24 ar 46 23 53 1 47 24 25 ar 48 24 54 1 49 25 55 1 50 26 27 1 51 26 56 1 52 26 57 1 53 27 28 1 54 27 58 1 55 27 59 1 56 28 34 1 57 28 29 2 58 29 30 1 59 29 60 1 60 30 31 2 61 30 32 1 62 32 33 1 63 32 61 1 64 32 62 1 65 33 34 1 66 33 63 1 67 33 64 1 68 34 35 1 @MOLECULE ZINC03831445 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4442 -0.2039 -0.1605 C.3 1 <0> -0.0511 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.5092 3 C2 0.7086 -0.5822 -1.1488 C.3 1 <0> 0.0816 4 H1 0.3098 -0.1531 -2.0680 H 1 <0> 0.1469 5 C3 0.4934 -2.0942 -1.1642 C.3 1 <0> -0.1413 6 C4 1.4083 -2.7021 -2.2339 C.3 1 <0> -0.1095 7 C5 2.8534 -2.5892 -1.7523 C.3 1 <0> -0.0127 8 H2 3.0040 -3.2606 -0.9069 H 1 <0> 0.1062 9 C6 3.1607 -1.1774 -1.3263 C.ar 1 <0> -0.0352 10 C7 2.1759 -0.2577 -1.0450 C.ar 1 <0> -0.1385 11 C8 2.5279 1.0263 -0.6502 C.ar 1 <0> -0.1274 12 C9 3.8551 1.3873 -0.5408 C.ar 1 <0> -0.1026 13 C10 4.8433 0.4641 -0.8265 C.ar 1 <0> -0.0867 14 C11 4.4958 -0.8109 -1.2178 C.ar 1 <0> -0.1009 15 C12 3.7825 -2.9833 -2.8714 C.ar 1 <0> -0.0756 16 C13 3.7716 -2.2765 -4.0597 C.ar 1 <0> -0.0935 17 C14 4.6229 -2.6371 -5.0870 C.ar 1 <0> -0.0936 18 C15 5.4869 -3.7056 -4.9265 C.ar 1 <0> -0.0279 19 C16 5.4981 -4.4130 -3.7366 C.ar 1 <0> -0.0285 20 C17 4.6489 -4.0474 -2.7074 C.ar 1 <0> -0.0930 21 Cl1 6.5813 -5.7544 -3.5338 Cl 1 <0> -0.0347 22 Cl2 6.5560 -4.1593 -6.2168 Cl 1 <0> -0.0346 23 H3 -1.7595 0.1924 -1.1257 H 1 <0> 0.1249 24 H4 -1.6714 -1.2689 -0.1132 H 1 <0> 0.1260 25 H5 -1.9747 0.3167 0.6368 H 1 <0> 0.1285 26 H6 0.2010 0.9836 0.0573 H 1 <0> 0.4271 27 H7 0.7429 -2.5105 -0.1882 H 1 <0> 0.0924 28 H8 -0.5471 -2.3145 -1.4027 H 1 <0> 0.0994 29 H9 1.1520 -3.7510 -2.3834 H 1 <0> 0.0970 30 H10 1.2900 -2.1577 -3.1708 H 1 <0> 0.0837 31 H11 1.7563 1.7485 -0.4274 H 1 <0> 0.1198 32 H12 4.1209 2.3877 -0.2326 H 1 <0> 0.1366 33 H13 5.8839 0.7413 -0.7447 H 1 <0> 0.1371 34 H14 5.2687 -1.5315 -1.4406 H 1 <0> 0.1342 35 H15 3.0972 -1.4423 -4.1853 H 1 <0> 0.1342 36 H16 4.6133 -2.0850 -6.0152 H 1 <0> 0.1463 37 H17 4.6600 -4.5963 -1.7773 H 1 <0> 0.1446 38 H18 0.3112 -0.4574 0.8488 H 1 <0> 0.4299 @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 ZINC03831444 38 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7838 -0.3928 1.1834 C.3 1 <0> -0.0511 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.5092 3 C2 0.7399 -0.3683 -1.2149 C.3 1 <0> 0.0817 4 H1 1.7325 0.0809 -1.1812 H 1 <0> 0.1469 5 C3 0.8768 -1.8878 -1.2850 C.3 1 <0> -0.1414 6 C4 1.4514 -2.2588 -2.6573 C.3 1 <0> -0.1096 7 C5 0.3851 -1.9842 -3.7159 C.3 1 <0> -0.0127 8 H2 -0.4281 -2.7009 -3.6014 H 1 <0> 0.1062 9 C6 -0.1594 -0.5874 -3.5689 C.ar 1 <0> -0.0351 10 C7 -0.0002 0.1524 -2.4191 C.ar 1 <0> -0.1385 11 C8 -0.5337 1.4325 -2.3466 C.ar 1 <0> -0.1274 12 C9 -1.2185 1.9685 -3.4178 C.ar 1 <0> -0.1026 13 C10 -1.3751 1.2261 -4.5732 C.ar 1 <0> -0.0867 14 C11 -0.8468 -0.0447 -4.6466 C.ar 1 <0> -0.1009 15 C12 0.9938 -2.1379 -5.0859 C.ar 1 <0> -0.0756 16 C13 2.0611 -1.3429 -5.4610 C.ar 1 <0> -0.0935 17 C14 2.6199 -1.4826 -6.7173 C.ar 1 <0> -0.0935 18 C15 2.1117 -2.4186 -7.6002 C.ar 1 <0> -0.0279 19 C16 1.0433 -3.2149 -7.2245 C.ar 1 <0> -0.0285 20 C17 0.4885 -3.0773 -5.9647 C.ar 1 <0> -0.0930 21 Cl1 0.4041 -4.3895 -8.3315 Cl 1 <0> -0.0347 22 Cl2 2.8129 -2.5940 -9.1786 Cl 1 <0> -0.0346 23 H3 0.8629 -1.4791 1.2254 H 1 <0> 0.1260 24 H4 1.7812 0.0420 1.1183 H 1 <0> 0.1249 25 H5 0.2873 -0.0296 2.0833 H 1 <0> 0.1286 26 H6 -0.8856 -0.4837 0.0134 H 1 <0> 0.4299 27 H7 1.5499 -2.2324 -0.4999 H 1 <0> 0.0994 28 H8 -0.1019 -2.3508 -1.1595 H 1 <0> 0.0924 29 H9 2.3352 -1.6543 -2.8610 H 1 <0> 0.0837 30 H10 1.7179 -3.3157 -2.6703 H 1 <0> 0.0970 31 H11 -0.4118 2.0132 -1.4442 H 1 <0> 0.1198 32 H12 -1.6310 2.9645 -3.3537 H 1 <0> 0.1366 33 H13 -1.9088 1.6408 -5.4156 H 1 <0> 0.1372 34 H14 -0.9700 -0.6239 -5.5498 H 1 <0> 0.1342 35 H15 2.4580 -0.6121 -4.7719 H 1 <0> 0.1342 36 H16 3.4530 -0.8608 -7.0099 H 1 <0> 0.1463 37 H17 -0.3423 -3.7010 -5.6694 H 1 <0> 0.1446 38 H18 -0.1540 0.9927 0.0151 H 1 <0> 0.4270 @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 ZINC12503159 45 49 0 0 0 SMALL USER_CHARGES (oxoBLAHyl) 1H-indole-3-carboxylate @ATOM 1 C1 -4.4769 -0.2115 0.0221 C.ar 1 <0> -0.1264 2 C2 -5.3680 0.8520 0.0334 C.ar 1 <0> -0.0947 3 C3 -4.9102 2.1514 0.0385 C.ar 1 <0> -0.1179 4 C4 -3.5424 2.4055 0.0328 C.ar 1 <0> 0.0804 5 C5 -2.6423 1.3283 0.0218 C.ar 1 <0> -0.0589 6 C6 -3.1188 0.0198 0.0170 C.ar 1 <0> -0.0752 7 C7 -1.2950 1.9281 0.0187 C.2 1 <0> -0.2400 8 C8 -1.4745 3.2809 0.0329 C.2 1 <0> 0.1535 9 N1 -2.7979 3.5672 0.0360 N.pl3 1 <0> -0.5700 10 H1 -3.1702 4.4628 0.0433 H 1 <0> 0.4271 11 C9 -0.0144 1.2118 0.0087 C.2 1 <0> 0.5459 12 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.5069 13 O2 1.1440 1.9018 0.0013 O.3 1 <0> -0.3448 14 C10 2.3723 1.1276 -0.0145 C.3 1 <0> 0.0767 15 C11 2.8233 0.8539 1.4228 C.3 1 <0> -0.1599 16 C12 4.1508 0.0937 1.4017 C.3 1 <0> 0.0385 17 H2 4.4906 -0.0637 2.4253 H 1 <0> 0.1468 18 C13 3.9555 -1.2619 0.7219 C.3 1 <0> -0.1388 19 C14 4.9119 -1.3663 -0.4785 C.3 1 <0> -0.1243 20 C15 4.5782 -0.2101 -1.4348 C.3 1 <0> -0.1352 21 C16 4.7713 1.1192 -0.7037 C.3 1 <0> 0.0371 22 H3 5.5568 1.6912 -1.1975 H 1 <0> 0.1500 23 C17 3.4648 1.9161 -0.7424 C.3 1 <0> -0.1384 24 C18 6.4832 0.2296 0.7616 C.3 1 <0> -0.0305 25 C19 6.3161 -1.1088 0.0573 C.2 1 <0> 0.3476 26 O3 7.2195 -1.9004 -0.0673 O.2 1 <0> -0.3775 27 H4 -4.8496 -1.2251 0.0178 H 1 <0> 0.1309 28 H5 -6.4306 0.6593 0.0378 H 1 <0> 0.1338 29 H6 -5.6124 2.9719 0.0466 H 1 <0> 0.1282 30 H7 -2.4271 -0.8096 0.0086 H 1 <0> 0.1322 31 H8 -0.6805 4.0130 0.0381 H 1 <0> 0.1882 32 H9 2.2006 0.1825 -0.5297 H 1 <0> 0.1066 33 H10 2.9540 1.7994 1.9493 H 1 <0> 0.1039 34 H11 2.0691 0.2546 1.9327 H 1 <0> 0.1224 35 H12 2.9257 -1.3511 0.3762 H 1 <0> 0.1213 36 H13 4.1731 -2.0601 1.4316 H 1 <0> 0.1129 37 H14 4.8125 -2.2645 -0.9068 H 1 <0> 0.1287 38 H15 3.5429 -0.2974 -1.7644 H 1 <0> 0.1175 39 H16 5.2403 -0.2494 -2.2999 H 1 <0> 0.1139 40 H17 3.1678 2.0783 -1.7785 H 1 <0> 0.1257 41 H18 3.6098 2.8774 -0.2495 H 1 <0> 0.1060 42 H19 7.1877 0.7654 0.2963 H 1 <0> 0.1450 43 H20 6.7717 0.0741 1.8012 H 1 <0> 0.1657 44 N2 5.1658 0.9095 0.7043 N.4 1 <0> -0.3857 45 H21 5.2388 1.8217 1.1700 H 1 <0> 0.4388 @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 9 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 30 1 13 7 8 2 14 7 11 1 15 8 9 1 16 8 31 1 17 9 10 1 18 11 12 2 19 11 13 1 20 13 14 1 21 14 23 1 22 14 15 1 23 14 32 1 24 15 16 1 25 15 33 1 26 15 34 1 27 16 17 1 28 16 18 1 29 16 44 1 30 18 19 1 31 18 35 1 32 18 36 1 33 19 25 1 34 19 20 1 35 19 37 1 36 20 21 1 37 20 38 1 38 20 39 1 39 21 22 1 40 21 23 1 41 21 44 1 42 23 40 1 43 23 41 1 44 24 25 1 45 24 42 1 46 24 43 1 47 24 44 1 48 25 26 2 49 44 45 1 @MOLECULE ZINC03831430 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1885 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0338 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1430 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.0737 5 C4 0.0259 -0.0175 2.5003 C.3 1 <0> -0.1009 6 C5 0.7659 -0.5243 3.7399 C.3 1 <0> -0.0867 7 C6 0.7867 -2.0542 3.7315 C.3 1 <0> -0.1149 8 C7 1.5028 -2.5476 2.4727 C.3 1 <0> -0.0836 9 C8 0.7628 -2.0407 1.2331 C.3 1 <0> -0.1175 10 C9 2.9382 -2.0180 2.4618 C.3 1 <0> -0.1154 11 C10 2.9174 -0.4882 2.4702 C.3 1 <0> -0.0837 12 C11 2.2013 0.0053 3.7290 C.3 1 <0> -0.1146 13 C12 2.1775 0.0187 1.2307 C.3 1 <0> -0.1186 14 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.6390 15 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0847 16 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0830 17 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.1096 18 H5 0.0111 1.0724 2.5063 H 1 <0> 0.0770 19 H6 -0.9967 -0.3948 2.5081 H 1 <0> 0.0743 20 H7 0.2557 -0.1728 4.6367 H 1 <0> 0.0822 21 H8 1.3139 -2.4152 4.6145 H 1 <0> 0.0720 22 H9 -0.2359 -2.4314 3.7392 H 1 <0> 0.0671 23 H10 1.5176 -3.6375 2.4667 H 1 <0> 0.0808 24 H11 -0.2598 -2.4180 1.2409 H 1 <0> 0.0792 25 H12 1.2730 -2.3923 0.3363 H 1 <0> 0.0567 26 H13 3.4654 -2.3791 3.3449 H 1 <0> 0.0735 27 H14 3.4484 -2.3695 1.5650 H 1 <0> 0.0630 28 H15 3.9400 -0.1109 2.4625 H 1 <0> 0.0806 29 H16 2.1865 1.0951 3.7350 H 1 <0> 0.0669 30 H17 2.7285 -0.3558 4.6121 H 1 <0> 0.0719 31 H18 2.6876 -0.3328 0.3339 H 1 <0> 0.0562 32 H19 2.1627 1.1086 1.2367 H 1 <0> 0.0820 33 H20 1.6363 -0.1286 -1.2138 H 1 <0> 0.4308 34 H21 0.7033 -1.4867 -1.2121 H 1 <0> 0.4333 35 H22 0.2017 -0.1436 -2.0240 H 1 <0> 0.4356 @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 9 1 9 4 13 1 10 4 5 1 11 5 6 1 12 5 18 1 13 5 19 1 14 6 12 1 15 6 7 1 16 6 20 1 17 7 8 1 18 7 21 1 19 7 22 1 20 8 9 1 21 8 10 1 22 8 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 1 29 11 13 1 30 11 28 1 31 12 29 1 32 12 30 1 33 13 31 1 34 13 32 1 35 14 33 1 36 14 34 1 37 14 35 1 @MOLECULE ZINC03831429 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1885 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0338 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1429 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.0737 5 C4 0.0259 -0.0175 2.5003 C.3 1 <0> -0.1187 6 C5 0.7659 -0.5243 3.7399 C.3 1 <0> -0.0837 7 C6 0.7867 -2.0542 3.7315 C.3 1 <0> -0.1153 8 C7 1.5028 -2.5476 2.4727 C.3 1 <0> -0.0836 9 C8 0.7628 -2.0407 1.2331 C.3 1 <0> -0.1175 10 C9 2.9382 -2.0180 2.4618 C.3 1 <0> -0.1149 11 C10 2.9174 -0.4882 2.4702 C.3 1 <0> -0.0867 12 C11 2.2013 0.0053 3.7290 C.3 1 <0> -0.1146 13 C12 2.1775 0.0187 1.2307 C.3 1 <0> -0.1009 14 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.6390 15 H2 1.0039 1.9031 0.0027 H 1 <0> 0.1096 16 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0830 17 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0847 18 H5 0.0111 1.0724 2.5063 H 1 <0> 0.0820 19 H6 -0.9967 -0.3948 2.5081 H 1 <0> 0.0562 20 H7 0.2557 -0.1728 4.6367 H 1 <0> 0.0806 21 H8 1.3139 -2.4152 4.6145 H 1 <0> 0.0735 22 H9 -0.2359 -2.4314 3.7392 H 1 <0> 0.0630 23 H10 1.5176 -3.6375 2.4667 H 1 <0> 0.0808 24 H11 -0.2598 -2.4180 1.2409 H 1 <0> 0.0567 25 H12 1.2730 -2.3923 0.3363 H 1 <0> 0.0792 26 H13 3.4654 -2.3791 3.3449 H 1 <0> 0.0720 27 H14 3.4484 -2.3695 1.5650 H 1 <0> 0.0671 28 H15 3.9400 -0.1109 2.4625 H 1 <0> 0.0822 29 H16 2.1865 1.0951 3.7350 H 1 <0> 0.0669 30 H17 2.7285 -0.3558 4.6121 H 1 <0> 0.0719 31 H18 2.6876 -0.3328 0.3339 H 1 <0> 0.0743 32 H19 2.1627 1.1086 1.2367 H 1 <0> 0.0770 33 H20 -1.8484 -0.1871 0.8426 H 1 <0> 0.4308 34 H21 -1.8641 -0.1783 -0.8050 H 1 <0> 0.4356 35 H22 -1.3624 -1.5214 0.0069 H 1 <0> 0.4333 @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 9 1 9 4 13 1 10 4 5 1 11 5 6 1 12 5 18 1 13 5 19 1 14 6 12 1 15 6 7 1 16 6 20 1 17 7 8 1 18 7 21 1 19 7 22 1 20 8 9 1 21 8 10 1 22 8 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 1 29 11 13 1 30 11 28 1 31 12 29 1 32 12 30 1 33 13 31 1 34 13 32 1 35 14 33 1 36 14 34 1 37 14 35 1 @MOLECULE ZINC00591993 52 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.9523 1.7471 2.4510 C.3 1 <0> -0.1174 2 C2 -0.9151 0.5612 1.5218 C.2 1 <0> 0.2465 3 C3 -2.0152 -0.1958 1.3672 C.2 1 <0> -0.2665 4 C4 -2.0213 -1.3924 0.4588 C.3 1 <0> 0.0436 5 H1 -2.9432 -1.3969 -0.1226 H 1 <0> 0.1393 6 C5 -0.8464 -1.3560 -0.4769 C.2 1 <0> -0.2123 7 C6 0.2068 -0.5526 -0.2485 C.2 1 <0> 0.1798 8 N1 0.2361 0.2715 0.8416 N.pl3 1 <0> -0.6272 9 C7 1.3676 -0.5559 -1.2096 C.3 1 <0> -0.1323 10 C8 -0.8485 -2.1852 -1.6224 C.2 1 <0> 0.5317 11 O1 -1.4124 -1.8199 -2.6370 O.2 1 <0> -0.4807 12 O2 -0.2250 -3.3816 -1.5904 O.3 1 <0> -0.3489 13 C9 -0.2670 -4.1672 -2.7834 C.3 1 <0> 0.0658 14 C10 0.4875 -5.4788 -2.5572 C.3 1 <0> -0.0938 15 C11 0.3373 -6.3726 -3.7899 C.3 1 <0> -0.1478 16 C12 1.9694 -5.1805 -2.3210 C.3 1 <0> -0.1469 17 C13 -1.9533 -2.6472 1.2907 C.ar 1 <0> -0.0038 18 C14 -0.9607 -2.7930 2.2419 C.ar 1 <0> -0.1040 19 C15 -0.8983 -3.9439 3.0048 C.ar 1 <0> -0.0685 20 C16 -1.8288 -4.9490 2.8170 C.ar 1 <0> -0.1181 21 C17 -2.8217 -4.8028 1.8667 C.ar 1 <0> -0.0571 22 C18 -2.8866 -3.6498 1.1065 C.ar 1 <0> -0.0327 23 N2 -3.9530 -3.4911 0.0923 N.pl3 1 <0> 0.0376 24 O3 -4.9752 -4.1300 0.1848 O.2 1 <0> -0.1530 25 O4 -3.8018 -2.7225 -0.8286 O.3 1 <0> -0.1527 26 C19 -3.1919 0.1412 2.0754 C.2 1 <0> 0.5199 27 O5 -3.2013 1.1075 2.8149 O.2 1 <0> -0.5192 28 O6 -4.3045 -0.6088 1.9309 O.3 1 <0> -0.3549 29 C20 -5.4567 -0.2104 2.6764 C.3 1 <0> 0.0373 30 H2 0.0189 2.2421 2.4473 H 1 <0> 0.0656 31 H3 -1.7180 2.4469 2.1164 H 1 <0> 0.1065 32 H4 -1.1845 1.4100 3.4612 H 1 <0> 0.1028 33 H5 1.0793 0.6495 1.1366 H 1 <0> 0.4239 34 H6 1.2036 0.1977 -1.9799 H 1 <0> 0.0939 35 H7 2.2870 -0.3294 -0.6696 H 1 <0> 0.0856 36 H8 1.4517 -1.5382 -1.6743 H 1 <0> 0.0893 37 H9 -1.3042 -4.3840 -3.0393 H 1 <0> 0.0679 38 H10 0.2005 -3.6150 -3.5987 H 1 <0> 0.0692 39 H11 0.0762 -5.9890 -1.6862 H 1 <0> 0.0787 40 H12 0.7486 -5.8625 -4.6609 H 1 <0> 0.0597 41 H13 0.8749 -7.3071 -3.6287 H 1 <0> 0.0658 42 H14 -0.7184 -6.5851 -3.9582 H 1 <0> 0.0590 43 H15 2.0763 -4.5438 -1.4428 H 1 <0> 0.0603 44 H16 2.5069 -6.1150 -2.1598 H 1 <0> 0.0582 45 H17 2.3807 -4.6703 -3.1920 H 1 <0> 0.0551 46 H18 -0.2338 -2.0079 2.3886 H 1 <0> 0.1352 47 H19 -0.1225 -4.0581 3.7474 H 1 <0> 0.1411 48 H20 -1.7797 -5.8486 3.4127 H 1 <0> 0.1464 49 H21 -3.5484 -5.5882 1.7197 H 1 <0> 0.1505 50 H22 -6.2784 -0.8961 2.4693 H 1 <0> 0.1001 51 H23 -5.2256 -0.2314 3.7414 H 1 <0> 0.0594 52 H24 -5.7452 0.8001 2.3870 H 1 <0> 0.0622 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 26 1 9 4 5 1 10 4 6 1 11 4 17 1 12 6 7 2 13 6 10 1 14 7 8 1 15 7 9 1 16 8 33 1 17 9 34 1 18 9 35 1 19 9 36 1 20 10 11 2 21 10 12 1 22 12 13 1 23 13 14 1 24 13 37 1 25 13 38 1 26 14 15 1 27 14 16 1 28 14 39 1 29 15 40 1 30 15 41 1 31 15 42 1 32 16 43 1 33 16 44 1 34 16 45 1 35 17 22 ar 36 17 18 ar 37 18 19 ar 38 18 46 1 39 19 20 ar 40 19 47 1 41 20 21 ar 42 20 48 1 43 21 22 ar 44 21 49 1 45 22 23 1 46 23 24 2 47 23 25 1 48 26 27 2 49 26 28 1 50 28 29 1 51 29 50 1 52 29 51 1 53 29 52 1 @MOLECULE ZINC03831424 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1193 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1074 3 C3 0.0055 -0.6709 -1.1857 C.ar 1 <0> -0.0095 4 C4 0.0245 -2.0794 -1.2010 C.ar 1 <0> 0.0164 5 C5 0.0399 -2.7830 0.0248 C.ar 1 <0> 0.1775 6 C6 0.0360 -2.0753 1.2236 C.ar 1 <0> -0.1696 7 C7 0.0229 -0.6981 1.2072 C.ar 1 <0> 0.0121 8 C8 0.0249 0.0638 2.5074 C.3 1 <0> -0.1312 9 N1 0.0577 -4.1618 0.0359 N.pl3 1 <0> -0.4378 10 C9 0.0606 -4.8214 -1.1563 C.2 1 <0> 0.4551 11 N2 0.0765 -6.1417 -1.2331 N.2 1 <0> -0.5936 12 C10 0.0788 -6.7708 -2.4056 C.2 1 <0> 0.6842 13 O1 0.0937 -7.9892 -2.4003 O.2 1 <0> -0.5073 14 N3 0.0651 -6.1474 -3.5924 N.am 1 <0> -0.6817 15 H1 0.0672 -6.6747 -4.4065 H 1 <0> 0.4277 16 C11 0.0480 -4.7969 -3.6768 C.2 1 <0> 0.5861 17 O2 0.0361 -4.2291 -4.7517 O.2 1 <0> -0.4581 18 C12 0.0451 -4.0410 -2.4046 C.2 1 <0> 0.0294 19 N4 0.0273 -2.7330 -2.3704 N.2 1 <0> -0.3001 20 C13 0.0735 -4.9006 1.3009 C.3 1 <0> 0.0607 21 C14 -1.3633 -5.1763 1.7485 C.3 1 <0> 0.0723 22 H2 -1.9142 -4.2372 1.8005 H 1 <0> 0.1119 23 C15 -1.3497 -5.8367 3.1286 C.3 1 <0> 0.0490 24 H3 -0.7988 -6.7758 3.0765 H 1 <0> 0.1208 25 C16 -2.7865 -6.1125 3.5762 C.3 1 <0> 0.0835 26 H4 -3.2402 -6.8461 2.9099 H 1 <0> 0.1219 27 C17 -2.7796 -6.6574 5.0058 C.3 1 <0> 0.0486 28 O3 -4.1085 -7.0241 5.3822 O.3 1 <0> -0.5649 29 O4 -3.5402 -4.8991 3.5326 O.3 1 <0> -0.5401 30 O5 -0.7172 -4.9649 4.0677 O.3 1 <0> -0.5478 31 O6 -1.9958 -6.0481 0.8094 O.3 1 <0> -0.5356 32 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0791 33 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0755 34 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0766 35 H8 -0.0067 -0.1204 -2.1147 H 1 <0> 0.1550 36 H9 0.0477 -2.6050 2.1647 H 1 <0> 0.1470 37 H10 -1.0022 0.2336 2.8306 H 1 <0> 0.0888 38 H11 0.5538 -0.5132 3.2659 H 1 <0> 0.0786 39 H12 0.5244 1.0223 2.3661 H 1 <0> 0.0837 40 H13 0.5989 -5.8456 1.1631 H 1 <0> 0.1223 41 H14 0.5836 -4.3087 2.0609 H 1 <0> 0.1180 42 H15 -2.1326 -7.5331 5.0578 H 1 <0> 0.0564 43 H16 -2.4081 -5.8903 5.6853 H 1 <0> 0.0552 44 H17 -4.1796 -7.3786 6.2791 H 1 <0> 0.3826 45 H18 -3.1929 -4.1997 4.1029 H 1 <0> 0.3656 46 H19 -1.1550 -4.1082 4.1656 H 1 <0> 0.3753 47 H20 -1.5580 -6.9048 0.7115 H 1 <0> 0.3870 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 35 1 9 4 19 1 10 4 5 ar 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 36 1 15 7 8 1 16 8 37 1 17 8 38 1 18 8 39 1 19 9 10 1 20 9 20 1 21 10 18 1 22 10 11 2 23 11 12 1 24 12 13 2 25 12 14 am 26 14 15 1 27 14 16 am 28 16 17 2 29 16 18 1 30 18 19 2 31 20 21 1 32 20 40 1 33 20 41 1 34 21 22 1 35 21 23 1 36 21 31 1 37 23 24 1 38 23 25 1 39 23 30 1 40 25 26 1 41 25 27 1 42 25 29 1 43 27 28 1 44 27 42 1 45 27 43 1 46 28 44 1 47 29 45 1 48 30 46 1 49 31 47 1 @MOLECULE ZINC03831423 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1192 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1070 3 C3 0.0055 -0.6709 -1.1857 C.ar 1 <0> -0.0095 4 C4 0.0245 -2.0794 -1.2010 C.ar 1 <0> 0.0158 5 C5 0.0399 -2.7830 0.0248 C.ar 1 <0> 0.1898 6 C6 0.0360 -2.0753 1.2236 C.ar 1 <0> -0.1631 7 C7 0.0229 -0.6981 1.2072 C.ar 1 <0> 0.0130 8 C8 0.0249 0.0638 2.5074 C.3 1 <0> -0.1317 9 N1 0.0577 -4.1618 0.0359 N.pl3 1 <0> -0.4357 10 C9 0.0606 -4.8214 -1.1563 C.2 1 <0> 0.4466 11 N2 0.0765 -6.1417 -1.2331 N.2 1 <0> -0.5987 12 C10 0.0788 -6.7708 -2.4056 C.2 1 <0> 0.6833 13 O1 0.0937 -7.9892 -2.4003 O.2 1 <0> -0.5060 14 N3 0.0651 -6.1474 -3.5924 N.am 1 <0> -0.6817 15 H1 0.0672 -6.6747 -4.4065 H 1 <0> 0.4280 16 C11 0.0480 -4.7969 -3.6768 C.2 1 <0> 0.5861 17 O2 0.0361 -4.2291 -4.7517 O.2 1 <0> -0.4575 18 C12 0.0451 -4.0410 -2.4046 C.2 1 <0> 0.0254 19 N4 0.0273 -2.7330 -2.3704 N.2 1 <0> -0.2976 20 C13 0.0735 -4.9006 1.3009 C.3 1 <0> 0.0640 21 C14 -1.3633 -5.1763 1.7485 C.3 1 <0> 0.0673 22 H2 -1.8734 -5.7681 0.9885 H 1 <0> 0.1239 23 C15 -1.3467 -5.9479 3.0696 C.3 1 <0> 0.0479 24 H3 -0.9006 -6.9297 2.9114 H 1 <0> 0.1286 25 C16 -2.7792 -6.1150 3.5806 C.3 1 <0> 0.0838 26 H4 -3.3413 -6.7413 2.8879 H 1 <0> 0.1160 27 C17 -2.7546 -6.7755 4.9605 C.3 1 <0> 0.0483 28 O3 -4.0930 -7.0376 5.3870 O.3 1 <0> -0.5650 29 O4 -3.4030 -4.8330 3.6773 O.3 1 <0> -0.5251 30 O5 -0.5783 -5.2252 4.0337 O.3 1 <0> -0.5482 31 O6 -2.0520 -3.9373 1.9291 O.3 1 <0> -0.5240 32 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0787 33 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0753 34 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0767 35 H8 -0.0067 -0.1204 -2.1147 H 1 <0> 0.1545 36 H9 0.0477 -2.6050 2.1647 H 1 <0> 0.1412 37 H10 -1.0022 0.2336 2.8306 H 1 <0> 0.0898 38 H11 0.5538 -0.5132 3.2659 H 1 <0> 0.0778 39 H12 0.5244 1.0223 2.3661 H 1 <0> 0.0836 40 H13 0.5989 -5.8456 1.1631 H 1 <0> 0.1289 41 H14 0.5836 -4.3087 2.0609 H 1 <0> 0.1118 42 H15 -2.2009 -7.7128 4.9048 H 1 <0> 0.0560 43 H16 -2.2699 -6.1090 5.6738 H 1 <0> 0.0547 44 H17 -4.1538 -7.4570 6.2562 H 1 <0> 0.3824 45 H18 -2.9552 -4.2219 4.2782 H 1 <0> 0.3610 46 H19 -0.9183 -4.3403 4.2243 H 1 <0> 0.3694 47 H20 -1.6526 -3.3583 2.5927 H 1 <0> 0.3608 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 35 1 9 4 19 1 10 4 5 ar 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 36 1 15 7 8 1 16 8 37 1 17 8 38 1 18 8 39 1 19 9 10 1 20 9 20 1 21 10 18 1 22 10 11 2 23 11 12 1 24 12 13 2 25 12 14 am 26 14 15 1 27 14 16 am 28 16 17 2 29 16 18 1 30 18 19 2 31 20 21 1 32 20 40 1 33 20 41 1 34 21 22 1 35 21 23 1 36 21 31 1 37 23 24 1 38 23 25 1 39 23 30 1 40 25 26 1 41 25 27 1 42 25 29 1 43 27 28 1 44 27 42 1 45 27 43 1 46 28 44 1 47 29 45 1 48 30 46 1 49 31 47 1 @MOLECULE ZINC03831422 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1193 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1073 3 C3 0.0055 -0.6709 -1.1857 C.ar 1 <0> -0.0093 4 C4 0.0245 -2.0794 -1.2010 C.ar 1 <0> 0.0166 5 C5 0.0399 -2.7830 0.0248 C.ar 1 <0> 0.1773 6 C6 0.0360 -2.0753 1.2236 C.ar 1 <0> -0.1695 7 C7 0.0229 -0.6981 1.2072 C.ar 1 <0> 0.0122 8 C8 0.0249 0.0638 2.5074 C.3 1 <0> -0.1312 9 N1 0.0577 -4.1618 0.0359 N.pl3 1 <0> -0.4383 10 C9 0.0606 -4.8214 -1.1563 C.2 1 <0> 0.4554 11 N2 0.0765 -6.1417 -1.2331 N.2 1 <0> -0.5930 12 C10 0.0788 -6.7708 -2.4056 C.2 1 <0> 0.6841 13 O1 0.0937 -7.9892 -2.4003 O.2 1 <0> -0.5074 14 N3 0.0651 -6.1474 -3.5924 N.am 1 <0> -0.6817 15 H1 0.0672 -6.6747 -4.4065 H 1 <0> 0.4276 16 C11 0.0480 -4.7969 -3.6768 C.2 1 <0> 0.5860 17 O2 0.0361 -4.2291 -4.7517 O.2 1 <0> -0.4581 18 C12 0.0451 -4.0410 -2.4046 C.2 1 <0> 0.0294 19 N4 0.0273 -2.7330 -2.3704 N.2 1 <0> -0.3001 20 C13 0.0735 -4.9006 1.3009 C.3 1 <0> 0.0635 21 C14 -1.3633 -5.1763 1.7485 C.3 1 <0> 0.0683 22 H2 -1.9142 -4.2372 1.8005 H 1 <0> 0.1177 23 C15 -1.3497 -5.8367 3.1286 C.3 1 <0> 0.0510 24 H3 -0.9483 -5.1375 3.8621 H 1 <0> 0.1138 25 C16 -2.7762 -6.2255 3.5220 C.3 1 <0> 0.0852 26 H4 -3.1776 -6.9248 2.7885 H 1 <0> 0.1155 27 C17 -2.7626 -6.8860 4.9020 C.3 1 <0> 0.0458 28 O3 -4.0751 -7.3536 5.2193 O.3 1 <0> -0.5644 29 O4 -3.5951 -5.0551 3.5621 O.3 1 <0> -0.5395 30 O5 -0.5308 -7.0072 3.0885 O.3 1 <0> -0.5470 31 O6 -1.9958 -6.0481 0.8094 O.3 1 <0> -0.5371 32 H5 1.0042 1.8801 0.0026 H 1 <0> 0.0792 33 H6 -0.5455 1.8639 -0.8728 H 1 <0> 0.0757 34 H7 -0.5286 1.8543 0.9071 H 1 <0> 0.0766 35 H8 -0.0067 -0.1204 -2.1147 H 1 <0> 0.1552 36 H9 0.0477 -2.6050 2.1647 H 1 <0> 0.1458 37 H10 -1.0022 0.2336 2.8306 H 1 <0> 0.0890 38 H11 0.5538 -0.5132 3.2659 H 1 <0> 0.0778 39 H12 0.5244 1.0223 2.3661 H 1 <0> 0.0840 40 H13 0.5989 -5.8456 1.1631 H 1 <0> 0.1285 41 H14 0.5836 -4.3087 2.0609 H 1 <0> 0.1110 42 H15 -2.0690 -7.7268 4.8956 H 1 <0> 0.0645 43 H16 -2.4453 -6.1590 5.6496 H 1 <0> 0.0479 44 H17 -4.1412 -7.7845 6.0824 H 1 <0> 0.3823 45 H18 -3.2964 -4.3877 4.1949 H 1 <0> 0.3711 46 H19 -0.8295 -7.6746 2.4557 H 1 <0> 0.3835 47 H20 -1.5580 -6.9048 0.7115 H 1 <0> 0.3818 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 35 1 9 4 19 1 10 4 5 ar 11 5 6 ar 12 5 9 1 13 6 7 ar 14 6 36 1 15 7 8 1 16 8 37 1 17 8 38 1 18 8 39 1 19 9 10 1 20 9 20 1 21 10 18 1 22 10 11 2 23 11 12 1 24 12 13 2 25 12 14 am 26 14 15 1 27 14 16 am 28 16 17 2 29 16 18 1 30 18 19 2 31 20 21 1 32 20 40 1 33 20 41 1 34 21 22 1 35 21 23 1 36 21 31 1 37 23 24 1 38 23 25 1 39 23 30 1 40 25 26 1 41 25 27 1 42 25 29 1 43 27 28 1 44 27 42 1 45 27 43 1 46 28 44 1 47 29 45 1 48 30 46 1 49 31 47 1 @MOLECULE ZINC19632706 52 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -3.6191 2.1192 -2.3601 C.3 1 <0> -0.1177 2 C2 -2.8297 1.0231 -1.6918 C.2 1 <0> 0.2499 3 C3 -3.2989 -0.2365 -1.7063 C.2 1 <0> -0.2697 4 C4 -2.5419 -1.3619 -1.0602 C.3 1 <0> 0.0705 5 H1 -3.2374 -1.9879 -0.5012 H 1 <0> 0.1032 6 C5 -1.4937 -0.8298 -0.1245 C.2 1 <0> -0.2166 7 C6 -1.0970 0.4536 -0.1735 C.2 1 <0> 0.1832 8 N1 -1.6415 1.3213 -1.0825 N.pl3 1 <0> -0.6287 9 C7 -0.0363 0.9416 0.7794 C.3 1 <0> -0.1311 10 C8 -0.9123 -1.6978 0.8285 C.2 1 <0> 0.5320 11 O1 -1.5133 -1.9686 1.8513 O.2 1 <0> -0.4794 12 O2 0.3091 -2.2258 0.6037 O.3 1 <0> -0.3468 13 C9 0.8355 -3.0944 1.6089 C.3 1 <0> 0.0666 14 C10 2.2179 -3.5910 1.1809 C.3 1 <0> -0.0925 15 C11 2.8342 -4.4196 2.3098 C.3 1 <0> -0.1477 16 C12 2.0829 -4.4577 -0.0727 C.3 1 <0> -0.1465 17 C13 -1.8772 -2.1908 -2.1289 C.ar 1 <0> -0.0159 18 C14 -1.0560 -1.5857 -3.0622 C.ar 1 <0> -0.0968 19 C15 -0.4464 -2.3459 -4.0424 C.ar 1 <0> -0.0759 20 C16 -0.6574 -3.7115 -4.0892 C.ar 1 <0> -0.1115 21 C17 -1.4775 -4.3165 -3.1556 C.ar 1 <0> -0.0653 22 C18 -2.0840 -3.5567 -2.1726 C.ar 1 <0> -0.0221 23 N2 -2.9583 -4.2053 -1.1696 N.pl3 1 <0> 0.0292 24 O3 -3.8294 -4.9635 -1.5273 O.2 1 <0> -0.1407 25 O4 -2.8012 -3.9769 0.0071 O.3 1 <0> -0.1482 26 C19 -4.5320 -0.5080 -2.3432 C.2 1 <0> 0.5186 27 O5 -5.1561 0.3938 -2.8704 O.2 1 <0> -0.5184 28 O6 -5.0165 -1.7674 -2.3664 O.3 1 <0> -0.3541 29 C20 -6.2674 -1.9691 -3.0271 C.3 1 <0> 0.0384 30 H2 -3.0887 3.0655 -2.2537 H 1 <0> 0.0663 31 H3 -3.7393 1.8870 -3.4183 H 1 <0> 0.1040 32 H4 -4.6001 2.1978 -1.8916 H 1 <0> 0.1065 33 H5 -1.1862 2.1517 -1.2926 H 1 <0> 0.4251 34 H6 0.9480 0.7872 0.3373 H 1 <0> 0.0967 35 H7 -0.1843 2.0036 0.9749 H 1 <0> 0.0860 36 H8 -0.1054 0.3868 1.7151 H 1 <0> 0.0874 37 H9 0.9199 -2.5515 2.5503 H 1 <0> 0.0673 38 H10 0.1677 -3.9460 1.7391 H 1 <0> 0.0711 39 H11 2.8599 -2.7371 0.9648 H 1 <0> 0.0802 40 H12 2.1922 -5.2736 2.5259 H 1 <0> 0.0595 41 H13 3.8190 -4.7735 2.0049 H 1 <0> 0.0651 42 H14 2.9304 -3.8022 3.2029 H 1 <0> 0.0590 43 H15 1.6438 -3.8674 -0.8770 H 1 <0> 0.0587 44 H16 3.0677 -4.8115 -0.3776 H 1 <0> 0.0576 45 H17 1.4409 -5.3117 0.1434 H 1 <0> 0.0534 46 H18 -0.8913 -0.5190 -3.0256 H 1 <0> 0.1351 47 H19 0.1945 -1.8732 -4.7719 H 1 <0> 0.1411 48 H20 -0.1816 -4.3054 -4.8555 H 1 <0> 0.1461 49 H21 -1.6426 -5.3832 -3.1925 H 1 <0> 0.1445 50 H22 -6.5412 -3.0228 -2.9728 H 1 <0> 0.1032 51 H23 -7.0361 -1.3685 -2.5409 H 1 <0> 0.0609 52 H24 -6.1791 -1.6700 -4.0715 H 1 <0> 0.0593 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 3 2 7 3 4 1 8 3 26 1 9 4 5 1 10 4 6 1 11 4 17 1 12 6 7 2 13 6 10 1 14 7 8 1 15 7 9 1 16 8 33 1 17 9 34 1 18 9 35 1 19 9 36 1 20 10 11 2 21 10 12 1 22 12 13 1 23 13 14 1 24 13 37 1 25 13 38 1 26 14 15 1 27 14 16 1 28 14 39 1 29 15 40 1 30 15 41 1 31 15 42 1 32 16 43 1 33 16 44 1 34 16 45 1 35 17 22 ar 36 17 18 ar 37 18 19 ar 38 18 46 1 39 19 20 ar 40 19 47 1 41 20 21 ar 42 20 48 1 43 21 22 ar 44 21 49 1 45 22 23 1 46 23 24 2 47 23 25 1 48 26 27 2 49 26 28 1 50 28 29 1 51 29 50 1 52 29 51 1 53 29 52 1 @MOLECULE ZINC03831421 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0162 1.3416 0.0094 C.2 1 <0> 0.1983 2 N1 1.2255 1.7548 -0.0002 N.2 1 <0> -0.4843 3 C2 2.0101 0.6618 -0.0136 C.2 1 <0> 0.1278 4 N2 1.2293 -0.3963 -0.0118 N.2 1 <0> -0.2112 5 N3 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.2988 6 C3 -1.1751 -0.8761 0.0086 C.3 1 <0> 0.3105 7 H1 -2.0819 -0.2747 -0.0564 H 1 <0> 0.1596 8 C4 -1.1090 -1.8546 -1.1800 C.3 1 <0> 0.0419 9 H2 -2.0046 -1.7685 -1.7953 H 1 <0> 0.0987 10 C5 -1.0390 -3.2521 -0.5176 C.3 1 <0> 0.0491 11 H3 -0.3302 -3.8949 -1.0396 H 1 <0> 0.0959 12 C6 -0.5314 -2.9111 0.9067 C.3 1 <0> 0.0855 13 H4 0.5509 -2.7817 0.9077 H 1 <0> 0.1111 14 O1 -1.1948 -1.6617 1.2122 O.3 1 <0> -0.3364 15 C7 -0.9431 -3.9994 1.9002 C.3 1 <0> 0.0894 16 O2 -0.3659 -3.7213 3.1775 O.3 1 <0> -0.5691 17 O3 -2.3321 -3.8580 -0.4674 O.3 1 <0> -0.5456 18 O4 0.0604 -1.6107 -1.9642 O.3 1 <0> -0.5313 19 C8 3.4887 0.6522 -0.0277 C.2 1 <0> 0.6241 20 O5 4.0895 -0.4044 -0.0396 O.2 1 <0> -0.5222 21 N4 4.1702 1.8150 -0.0275 N.am 1 <0> -0.8336 22 H5 -0.8963 1.9673 0.0252 H 1 <0> 0.2256 23 H6 -2.0294 -4.0184 1.9887 H 1 <0> 0.0671 24 H7 -0.5905 -4.9678 1.5452 H 1 <0> 0.0660 25 H8 -0.5853 -4.3720 3.8584 H 1 <0> 0.3848 26 H9 -2.7301 -4.0083 -1.3358 H 1 <0> 0.3861 27 H10 0.1526 -2.1987 -2.7263 H 1 <0> 0.3886 28 H11 3.6908 2.6581 -0.0180 H 1 <0> 0.4113 29 H12 5.1402 1.8086 -0.0368 H 1 <0> 0.4110 @BOND 1 1 5 1 2 1 2 2 3 1 22 1 4 2 3 1 5 3 4 2 6 3 19 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 14 1 11 6 8 1 12 8 9 1 13 8 10 1 14 8 18 1 15 10 11 1 16 10 12 1 17 10 17 1 18 12 13 1 19 12 14 1 20 12 15 1 21 15 16 1 22 15 23 1 23 15 24 1 24 16 25 1 25 17 26 1 26 18 27 1 27 19 20 2 28 19 21 am 29 21 28 1 30 21 29 1 @MOLECULE ZINC03831420 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0162 1.3416 0.0094 C.2 1 <0> 0.2166 2 N1 1.2255 1.7548 -0.0002 N.2 1 <0> -0.4854 3 C2 2.0101 0.6618 -0.0136 C.2 1 <0> 0.1375 4 N2 1.2293 -0.3963 -0.0118 N.2 1 <0> -0.2276 5 N3 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.3035 6 C3 -1.1751 -0.8761 0.0086 C.3 1 <0> 0.3231 7 H1 -1.2238 -1.4463 0.9362 H 1 <0> 0.1319 8 C4 -1.1574 -1.8262 -1.2159 C.3 1 <0> 0.0409 9 H2 -0.7663 -1.3178 -2.0971 H 1 <0> 0.0935 10 C5 -2.6594 -2.1581 -1.3906 C.3 1 <0> 0.0479 11 H3 -2.8955 -3.1146 -0.9244 H 1 <0> 0.1014 12 C6 -3.3868 -1.0100 -0.6645 C.3 1 <0> 0.0936 13 H4 -3.9616 -1.4061 0.1726 H 1 <0> 0.1070 14 O1 -2.3808 -0.1039 -0.1774 O.3 1 <0> -0.3468 15 C7 -4.3184 -0.2859 -1.6386 C.3 1 <0> 0.0886 16 O2 -5.0738 0.6999 -0.9317 O.3 1 <0> -0.5710 17 O3 -3.0092 -2.1784 -2.7760 O.3 1 <0> -0.5476 18 O4 -0.4030 -3.0067 -0.9344 O.3 1 <0> -0.5330 19 C8 3.4887 0.6522 -0.0277 C.2 1 <0> 0.6239 20 O5 4.0895 -0.4044 -0.0396 O.2 1 <0> -0.5179 21 N4 4.1702 1.8150 -0.0275 N.am 1 <0> -0.8311 22 H5 -0.8963 1.9673 0.0252 H 1 <0> 0.2309 23 H6 -3.7266 0.1981 -2.4155 H 1 <0> 0.0609 24 H7 -4.9977 -1.0059 -2.0949 H 1 <0> 0.0748 25 H8 -5.6871 1.1992 -1.4881 H 1 <0> 0.3864 26 H9 -2.5360 -2.8460 -3.2914 H 1 <0> 0.3893 27 H10 -0.3626 -3.6326 -1.6704 H 1 <0> 0.3908 28 H11 3.6908 2.6581 -0.0180 H 1 <0> 0.4122 29 H12 5.1402 1.8086 -0.0368 H 1 <0> 0.4128 @BOND 1 1 5 1 2 1 2 2 3 1 22 1 4 2 3 1 5 3 4 2 6 3 19 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 14 1 11 6 8 1 12 8 9 1 13 8 10 1 14 8 18 1 15 10 11 1 16 10 12 1 17 10 17 1 18 12 13 1 19 12 14 1 20 12 15 1 21 15 16 1 22 15 23 1 23 15 24 1 24 16 25 1 25 17 26 1 26 18 27 1 27 19 20 2 28 19 21 am 29 21 28 1 30 21 29 1 @MOLECULE ZINC03831419 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0162 1.3416 0.0094 C.2 1 <0> 0.2149 2 N1 1.2255 1.7548 -0.0002 N.2 1 <0> -0.4824 3 C2 2.0101 0.6618 -0.0136 C.2 1 <0> 0.1406 4 N2 1.2293 -0.3963 -0.0118 N.2 1 <0> -0.2405 5 N3 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.2992 6 C3 -1.1751 -0.8761 0.0086 C.3 1 <0> 0.3230 7 H1 -2.0862 -0.2812 -0.0562 H 1 <0> 0.1423 8 C4 -1.1054 -1.8826 -1.1673 C.3 1 <0> 0.0360 9 H2 -0.0829 -2.2214 -1.3343 H 1 <0> 0.1059 10 C5 -1.9946 -3.0338 -0.6231 C.3 1 <0> 0.0493 11 H3 -1.6947 -3.9907 -1.0503 H 1 <0> 0.0993 12 C6 -1.6964 -2.9904 0.8910 C.3 1 <0> 0.0944 13 H4 -0.9510 -3.7447 1.1428 H 1 <0> 0.1131 14 O1 -1.1906 -1.6839 1.1962 O.3 1 <0> -0.3456 15 C7 -2.9815 -3.2468 1.6807 C.3 1 <0> 0.0774 16 O2 -2.6771 -3.3207 3.0749 O.3 1 <0> -0.5691 17 O3 -3.3760 -2.7748 -0.8812 O.3 1 <0> -0.5420 18 O4 -1.6598 -1.3217 -2.3590 O.3 1 <0> -0.5414 19 C8 3.4887 0.6522 -0.0277 C.2 1 <0> 0.6233 20 O5 4.0895 -0.4044 -0.0396 O.2 1 <0> -0.5194 21 N4 4.1702 1.8150 -0.0275 N.am 1 <0> -0.8310 22 H5 -0.8963 1.9673 0.0252 H 1 <0> 0.2302 23 H6 -3.6845 -2.4326 1.5049 H 1 <0> 0.0628 24 H7 -3.4261 -4.1874 1.3555 H 1 <0> 0.0658 25 H8 -3.4469 -3.4819 3.6375 H 1 <0> 0.3842 26 H9 -3.5946 -2.7067 -1.8207 H 1 <0> 0.3896 27 H10 -1.6374 -1.9166 -3.1211 H 1 <0> 0.3936 28 H11 3.6908 2.6581 -0.0180 H 1 <0> 0.4122 29 H12 5.1402 1.8086 -0.0368 H 1 <0> 0.4127 @BOND 1 1 5 1 2 1 2 2 3 1 22 1 4 2 3 1 5 3 4 2 6 3 19 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 14 1 11 6 8 1 12 8 9 1 13 8 10 1 14 8 18 1 15 10 11 1 16 10 12 1 17 10 17 1 18 12 13 1 19 12 14 1 20 12 15 1 21 15 16 1 22 15 23 1 23 15 24 1 24 16 25 1 25 17 26 1 26 18 27 1 27 19 20 2 28 19 21 am 29 21 28 1 30 21 29 1 @MOLECULE ZINC03831418 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0162 1.3416 0.0094 C.2 1 <0> 0.2208 2 N1 1.2255 1.7548 -0.0002 N.2 1 <0> -0.4882 3 C2 2.0101 0.6618 -0.0136 C.2 1 <0> 0.1365 4 N2 1.2293 -0.3963 -0.0118 N.2 1 <0> -0.2295 5 N3 0.0021 -0.0041 0.0020 N.pl3 1 <0> -0.2882 6 C3 -1.1751 -0.8761 0.0086 C.3 1 <0> 0.3214 7 H1 -1.2203 -1.4444 0.9376 H 1 <0> 0.1308 8 C4 -1.1437 -1.8311 -1.2052 C.3 1 <0> 0.0384 9 H2 -0.7605 -2.8085 -0.9123 H 1 <0> 0.0989 10 C5 -2.6232 -1.9371 -1.6379 C.3 1 <0> 0.0456 11 H3 -2.9714 -2.9670 -1.5589 H 1 <0> 0.0949 12 C6 -3.3735 -1.0336 -0.6344 C.3 1 <0> 0.0921 13 H4 -3.7577 -1.6261 0.1959 H 1 <0> 0.1055 14 O1 -2.3790 -0.0968 -0.1630 O.3 1 <0> -0.3483 15 C7 -4.5162 -0.2948 -1.3339 C.3 1 <0> 0.0924 16 O2 -5.2678 0.4433 -0.3684 O.3 1 <0> -0.5718 17 O3 -2.7904 -1.4543 -2.9725 O.3 1 <0> -0.5368 18 O4 -0.3500 -1.2781 -2.2570 O.3 1 <0> -0.5280 19 C8 3.4887 0.6522 -0.0277 C.2 1 <0> 0.6254 20 O5 4.0895 -0.4044 -0.0396 O.2 1 <0> -0.5222 21 N4 4.1702 1.8150 -0.0275 N.am 1 <0> -0.8319 22 H5 -0.8963 1.9673 0.0252 H 1 <0> 0.2262 23 H6 -4.1057 0.3902 -2.0758 H 1 <0> 0.0680 24 H7 -5.1675 -1.0165 -1.8269 H 1 <0> 0.0695 25 H8 -6.0102 0.9376 -0.7421 H 1 <0> 0.3869 26 H9 -2.2918 -1.9510 -3.6357 H 1 <0> 0.3832 27 H10 -0.2959 -1.8369 -3.0443 H 1 <0> 0.3841 28 H11 3.6908 2.6581 -0.0180 H 1 <0> 0.4121 29 H12 5.1402 1.8086 -0.0368 H 1 <0> 0.4119 @BOND 1 1 5 1 2 1 2 2 3 1 22 1 4 2 3 1 5 3 4 2 6 3 19 1 7 4 5 1 8 5 6 1 9 6 7 1 10 6 14 1 11 6 8 1 12 8 9 1 13 8 10 1 14 8 18 1 15 10 11 1 16 10 12 1 17 10 17 1 18 12 13 1 19 12 14 1 20 12 15 1 21 15 16 1 22 15 23 1 23 15 24 1 24 16 25 1 25 17 26 1 26 18 27 1 27 19 20 2 28 19 21 am 29 21 28 1 30 21 29 1 @MOLECULE ZINC00968305 40 41 0 0 0 SMALL USER_CHARGES (2S)-N-benzyl-N-methyl-1-phenyl-propan-2-amine @ATOM 1 C1 -4.2503 5.1543 -1.4839 C.3 1 <0> -0.1862 2 C2 -3.0534 4.2072 -1.5901 C.3 1 <0> 0.0325 3 H1 -2.3627 4.5780 -2.3474 H 1 <0> 0.1395 4 C3 -2.3386 4.1351 -0.2393 C.3 1 <0> -0.0981 5 C4 -1.7518 5.4833 0.0911 C.ar 1 <0> -0.1041 6 C5 -0.5177 5.8433 -0.4172 C.ar 1 <0> -0.1124 7 C6 0.0227 7.0780 -0.1101 C.ar 1 <0> -0.1133 8 C7 -0.6756 7.9569 0.6965 C.ar 1 <0> -0.1051 9 C8 -1.9121 7.5990 1.2004 C.ar 1 <0> -0.1137 10 C9 -2.4502 6.3622 0.8977 C.ar 1 <0> -0.1097 11 C10 -2.4256 1.8906 -1.9098 C.3 1 <0> -0.0538 12 C11 -4.1420 2.8827 -3.2999 C.3 1 <0> 0.0445 13 C12 -4.8241 1.5628 -3.5518 C.ar 1 <0> -0.1616 14 C13 -4.1284 0.5279 -4.1483 C.ar 1 <0> -0.0970 15 C14 -4.7525 -0.6846 -4.3745 C.ar 1 <0> -0.1137 16 C15 -6.0756 -0.8587 -4.0141 C.ar 1 <0> -0.0843 17 C16 -6.7731 0.1780 -3.4227 C.ar 1 <0> -0.1129 18 C17 -6.1473 1.3887 -3.1914 C.ar 1 <0> -0.0948 19 H2 -4.7595 5.2057 -2.4462 H 1 <0> 0.0815 20 H3 -4.9410 4.7835 -0.7266 H 1 <0> 0.0813 21 H4 -3.9030 6.1486 -1.2031 H 1 <0> 0.1084 22 H5 -1.5409 3.3940 -0.2894 H 1 <0> 0.0967 23 H6 -3.0515 3.8497 0.5343 H 1 <0> 0.0947 24 H7 0.0259 5.1583 -1.0510 H 1 <0> 0.1224 25 H8 0.9886 7.3578 -0.5041 H 1 <0> 0.1289 26 H9 -0.2554 8.9234 0.9327 H 1 <0> 0.1294 27 H10 -2.4579 8.2858 1.8303 H 1 <0> 0.1293 28 H11 -3.4164 6.0827 1.2911 H 1 <0> 0.1244 29 H12 -2.1015 1.7699 -0.8762 H 1 <0> 0.1235 30 H13 -2.7720 0.9321 -2.2963 H 1 <0> 0.1238 31 H14 -1.5902 2.2453 -2.5135 H 1 <0> 0.1239 32 H15 -4.8766 3.6865 -3.3490 H 1 <0> 0.1363 33 H16 -3.3745 3.0453 -4.0566 H 1 <0> 0.1362 34 H17 -3.0959 0.6654 -4.4339 H 1 <0> 0.1312 35 H18 -4.2075 -1.4947 -4.8362 H 1 <0> 0.1361 36 H19 -6.5644 -1.8048 -4.1942 H 1 <0> 0.1359 37 H20 -7.8068 0.0420 -3.1412 H 1 <0> 0.1361 38 H21 -6.6922 2.1986 -2.7294 H 1 <0> 0.1308 39 N1 -3.5415 2.8591 -1.9495 N.4 1 <0> -0.3925 40 H22 -4.2569 2.5716 -1.2714 H 1 <0> 0.4259 @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 39 1 8 4 5 1 9 4 22 1 10 4 23 1 11 5 10 ar 12 5 6 ar 13 6 7 ar 14 6 24 1 15 7 8 ar 16 7 25 1 17 8 9 ar 18 8 26 1 19 9 10 ar 20 9 27 1 21 10 28 1 22 11 29 1 23 11 30 1 24 11 31 1 25 11 39 1 26 12 13 1 27 12 32 1 28 12 33 1 29 12 39 1 30 13 18 ar 31 13 14 ar 32 14 15 ar 33 14 34 1 34 15 16 ar 35 15 35 1 36 16 17 ar 37 16 36 1 38 17 18 ar 39 17 37 1 40 18 38 1 41 39 40 1 @MOLECULE ZINC03831417 51 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.1485 -1.7850 -1.9289 C.3 1 <0> -0.1250 2 C2 -1.0330 -1.6014 -0.9324 C.2 1 <0> -0.1093 3 C3 -1.1183 -0.5958 -0.0797 C.2 1 <0> -0.0965 4 C4 -0.0766 -0.2923 0.9576 C.3 1 <0> -0.0177 5 C5 0.8292 -1.5077 1.1655 C.3 1 <0> -0.1104 6 C6 1.3102 -1.9973 -0.2059 C.3 1 <0> -0.1227 7 C7 0.1091 -2.5751 -0.9608 C.3 1 <0> -0.0820 8 C8 0.7681 0.8967 0.4953 C.3 1 <0> -0.1390 9 C9 -0.7636 0.0602 2.2784 C.3 1 <0> -0.1384 10 C10 -2.2934 0.2705 -0.1507 C.2 1 <0> -0.0928 11 C11 -3.5351 -0.2588 -0.0183 C.2 1 <0> -0.1241 12 C12 -4.6628 0.5865 0.0038 C.2 1 <0> -0.0755 13 C13 -5.9076 0.0559 0.1365 C.2 1 <0> -0.1290 14 C14 -7.0352 0.9011 0.1587 C.2 1 <0> -0.1169 15 C15 -8.2770 0.3718 0.2910 C.2 1 <0> -0.1135 16 C16 -9.4464 1.2483 0.3140 C.2 1 <0> -0.0891 17 C17 -10.6690 0.7272 0.4443 C.2 1 <0> -0.1492 18 C18 -11.8747 1.6309 0.4680 C.3 1 <0> 0.1001 19 O1 -12.8940 1.0874 -0.3732 O.3 1 <0> -0.5708 20 C19 -9.2724 2.7402 0.1907 C.3 1 <0> -0.1273 21 C20 -4.4888 2.0783 -0.1195 C.3 1 <0> -0.1277 22 H1 -1.8934 -2.5924 -2.6152 H 1 <0> 0.0569 23 H2 -3.0695 -2.0337 -1.4016 H 1 <0> 0.0702 24 H3 -2.2894 -0.8616 -2.4907 H 1 <0> 0.0655 25 H4 1.6875 -1.2247 1.7749 H 1 <0> 0.0663 26 H5 0.2698 -2.3006 1.6618 H 1 <0> 0.0644 27 H6 1.7321 -1.1625 -0.7655 H 1 <0> 0.0677 28 H7 2.0654 -2.7721 -0.0739 H 1 <0> 0.0653 29 H8 -0.2009 -3.5095 -0.4930 H 1 <0> 0.0743 30 H9 0.3937 -2.7681 -1.9952 H 1 <0> 0.0715 31 H10 0.1262 1.7669 0.3581 H 1 <0> 0.0543 32 H11 1.5253 1.1187 1.2473 H 1 <0> 0.0572 33 H12 1.2546 0.6516 -0.4488 H 1 <0> 0.0574 34 H13 -1.3014 -0.8111 2.6521 H 1 <0> 0.0544 35 H14 -0.0134 0.3646 3.0082 H 1 <0> 0.0558 36 H15 -1.4654 0.8782 2.1160 H 1 <0> 0.0573 37 H16 -2.1729 1.3321 -0.3085 H 1 <0> 0.1190 38 H17 -3.6598 -1.3279 0.0701 H 1 <0> 0.1171 39 H18 -6.0322 -1.0132 0.2249 H 1 <0> 0.1139 40 H19 -6.9106 1.9702 0.0703 H 1 <0> 0.1209 41 H20 -8.4016 -0.6973 0.3794 H 1 <0> 0.1173 42 H21 -10.7937 -0.3419 0.5327 H 1 <0> 0.1185 43 H22 -12.2496 1.7098 1.4885 H 1 <0> 0.0565 44 H23 -11.5944 2.6202 0.1064 H 1 <0> 0.0579 45 H24 -13.7014 1.6185 -0.4062 H 1 <0> 0.3818 46 H25 -9.3072 3.0243 -0.8611 H 1 <0> 0.0719 47 H26 -10.0736 3.2452 0.7301 H 1 <0> 0.0681 48 H27 -8.3106 3.0300 0.6137 H 1 <0> 0.0684 49 H28 -4.5236 2.3624 -1.1713 H 1 <0> 0.0710 50 H29 -5.2901 2.5834 0.4200 H 1 <0> 0.0685 51 H30 -3.5270 2.3681 0.3035 H 1 <0> 0.0672 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 10 1 9 4 5 1 10 4 8 1 11 4 9 1 12 5 6 1 13 5 25 1 14 5 26 1 15 6 7 1 16 6 27 1 17 6 28 1 18 7 29 1 19 7 30 1 20 8 31 1 21 8 32 1 22 8 33 1 23 9 34 1 24 9 35 1 25 9 36 1 26 10 11 2 27 10 37 1 28 11 12 1 29 11 38 1 30 12 13 2 31 12 21 1 32 13 14 1 33 13 39 1 34 14 15 2 35 14 40 1 36 15 16 1 37 15 41 1 38 16 17 2 39 16 20 1 40 17 18 1 41 17 42 1 42 18 19 1 43 18 43 1 44 18 44 1 45 19 45 1 46 20 46 1 47 20 47 1 48 20 48 1 49 21 49 1 50 21 50 1 51 21 51 1 @MOLECULE ZINC00968306 40 41 0 0 0 SMALL USER_CHARGES (2R)-N-benzyl-N-methyl-1-phenyl-propan-2-amine @ATOM 1 C1 6.4858 -1.1952 -0.8322 C.3 1 <0> -0.1802 2 C2 5.2723 -1.8536 -1.4917 C.3 1 <0> 0.0333 3 H1 5.0298 -2.7772 -0.9661 H 1 <0> 0.1361 4 C3 5.5946 -2.1683 -2.9538 C.3 1 <0> -0.1017 5 C4 4.4467 -2.9262 -3.5694 C.ar 1 <0> -0.1258 6 C5 4.4266 -4.3076 -3.5232 C.ar 1 <0> -0.1051 7 C6 3.3712 -5.0026 -4.0836 C.ar 1 <0> -0.1054 8 C7 2.3411 -4.3166 -4.6994 C.ar 1 <0> -0.1050 9 C8 2.3638 -2.9353 -4.7502 C.ar 1 <0> -0.1067 10 C9 3.4166 -2.2401 -4.1852 C.ar 1 <0> -0.1430 11 C10 4.4247 0.3294 -2.1073 C.3 1 <0> -0.0591 12 C11 3.7112 -0.7071 -0.0387 C.3 1 <0> 0.0468 13 C12 2.3960 0.0285 -0.0217 C.ar 1 <0> -0.1618 14 C13 1.2084 -0.6789 -0.0136 C.ar 1 <0> -0.0945 15 C14 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1127 16 C15 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.0844 17 C16 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1140 18 C17 2.3773 1.4107 -0.0136 C.ar 1 <0> -0.0958 19 H2 6.7284 -0.2716 -1.3578 H 1 <0> 0.0830 20 H3 6.2562 -0.9710 0.2095 H 1 <0> 0.0823 21 H4 7.3374 -1.8740 -0.8786 H 1 <0> 0.1063 22 H5 5.7502 -1.2379 -3.5000 H 1 <0> 0.0975 23 H6 6.4990 -2.7747 -3.0042 H 1 <0> 0.1197 24 H7 5.2335 -4.8437 -3.0460 H 1 <0> 0.1298 25 H8 3.3536 -6.0817 -4.0442 H 1 <0> 0.1325 26 H9 1.5187 -4.8597 -5.1411 H 1 <0> 0.1320 27 H10 1.5592 -2.3994 -5.2316 H 1 <0> 0.1309 28 H11 3.4345 -1.1610 -4.2252 H 1 <0> 0.1196 29 H12 5.2326 0.8396 -1.5828 H 1 <0> 0.1278 30 H13 4.7282 0.1289 -3.1349 H 1 <0> 0.1225 31 H14 3.5360 0.9605 -2.1075 H 1 <0> 0.1230 32 H15 4.4678 -0.1105 0.4708 H 1 <0> 0.1379 33 H16 3.5989 -1.6640 0.4711 H 1 <0> 0.1331 34 H17 1.2231 -1.7587 -0.0199 H 1 <0> 0.1298 35 H18 -0.9258 -0.5567 0.0079 H 1 <0> 0.1359 36 H19 -0.9592 1.9054 0.0170 H 1 <0> 0.1359 37 H20 1.1563 3.1654 0.0077 H 1 <0> 0.1361 38 H21 3.3051 1.9634 -0.0195 H 1 <0> 0.1310 39 N1 4.1027 -0.9511 -1.4429 N.4 1 <0> -0.3936 40 H22 3.3186 -1.3945 -1.9356 H 1 <0> 0.4262 @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 39 1 8 4 5 1 9 4 22 1 10 4 23 1 11 5 10 ar 12 5 6 ar 13 6 7 ar 14 6 24 1 15 7 8 ar 16 7 25 1 17 8 9 ar 18 8 26 1 19 9 10 ar 20 9 27 1 21 10 28 1 22 11 29 1 23 11 30 1 24 11 31 1 25 11 39 1 26 12 13 1 27 12 32 1 28 12 33 1 29 12 39 1 30 13 18 ar 31 13 14 ar 32 14 15 ar 33 14 34 1 34 15 16 ar 35 15 35 1 36 16 17 ar 37 16 36 1 38 17 18 ar 39 17 37 1 40 18 38 1 41 39 40 1 @MOLECULE ZINC19300304 22 21 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> -0.0408 3 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.6310 4 C3 1.4167 2.0553 -0.0004 C.3 1 <0> -1.0269 5 O1 2.1079 1.5820 1.1573 O.3 1 <0> -0.5144 6 P1 2.2700 1.4674 -1.5003 P.3 1 <0> 2.1967 7 O2 2.4042 -0.0926 -1.4472 O.2 1 <0> -1.1670 8 O3 1.4432 1.8777 -2.7662 O.3 1 <0> -1.1485 9 O4 3.6959 2.1119 -1.5764 O.3 1 <0> -1.1553 10 P2 1.3920 3.8782 0.0096 P.3 1 <0> 2.2769 11 O5 0.6448 4.3900 -1.2421 O.2 1 <0> -1.0901 12 O6 0.6688 4.3764 1.2807 O.3 1 <0> -1.1288 13 O7 2.9024 4.4354 -0.0018 O.3 1 <0> -0.8701 14 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0955 15 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0522 16 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.1852 17 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.1182 18 H5 -1.8484 -0.1871 0.8426 H 1 <0> 0.4103 19 H6 -1.8641 -0.1783 -0.8050 H 1 <0> 0.4276 20 H7 1.7085 1.8573 1.9938 H 1 <0> 0.3203 21 H8 2.9657 5.4003 0.0028 H 1 <0> 0.3891 22 H9 -1.3624 -1.5214 0.0069 H 1 <0> 0.4193 @BOND 1 1 2 1 2 1 4 1 3 1 14 1 4 1 15 1 5 2 3 1 6 2 16 1 7 2 17 1 8 3 18 1 9 3 19 1 10 3 22 1 11 4 5 1 12 4 6 1 13 4 10 1 14 5 20 1 15 6 7 2 16 6 8 1 17 6 9 1 18 10 11 2 19 10 12 1 20 10 13 1 21 13 21 1 @MOLECULE ZINC12503190 52 54 0 0 0 SMALL USER_CHARGES 4-[[2-butyl-5-[(Z)-3-hydroxy-3-oxo-2-(2-thienylmethyl)prop-1-enyl]imidazol-1-yl]methyl]benzoic acid @ATOM 1 C1 2.1974 -4.1718 -3.1665 C.3 1 <0> -0.1500 2 C2 2.0602 -3.7149 -1.7128 C.3 1 <0> -0.1224 3 C3 1.9103 -2.1929 -1.6685 C.3 1 <0> -0.1117 4 C4 1.7731 -1.7360 -0.2148 C.3 1 <0> -0.0302 5 C5 1.5045 -0.2536 -0.1773 C.2 1 <0> 0.1989 6 N1 0.3273 0.3043 -0.2984 N.2 1 <0> -0.5000 7 C6 0.4456 1.6297 -0.2199 C.2 1 <0> -0.0366 8 C7 1.7838 1.9188 -0.0379 C.2 1 <0> 0.0625 9 N2 2.4388 0.7021 -0.0140 N.pl3 1 <0> -0.3869 10 C8 3.8786 0.4918 0.1560 C.3 1 <0> 0.1580 11 C9 4.1951 0.3444 1.6220 C.ar 1 <0> -0.1155 12 C10 4.4730 1.4663 2.3827 C.ar 1 <0> -0.1134 13 C11 4.7587 1.3391 3.7262 C.ar 1 <0> -0.0747 14 C12 4.7775 0.0735 4.3159 C.ar 1 <0> -0.1133 15 C13 4.5014 -1.0548 3.5412 C.ar 1 <0> -0.0912 16 C14 4.2120 -0.9127 2.1999 C.ar 1 <0> -0.1233 17 C15 5.0878 -0.0709 5.7529 C.2 1 <0> 0.4928 18 O1 5.1030 -1.1732 6.2632 O.co2 1 <0> -0.6376 19 C16 2.3674 3.2032 0.0964 C.2 1 <0> -0.0730 20 C17 3.3410 3.5990 -0.7614 C.2 1 <0> -0.1292 21 C18 4.0323 4.9225 -0.5578 C.3 1 <0> 0.0135 22 C19 5.3046 4.7101 0.2213 C.2 1 <0> -0.1098 23 C20 6.5526 4.4468 -0.2374 C.2 1 <0> -0.1516 24 C21 7.5821 4.2913 0.6719 C.2 1 <0> -0.1515 25 C22 7.3111 4.3961 1.9958 C.2 1 <0> -0.1838 26 S1 5.5577 4.7321 1.9884 S.3 1 <0> 0.0126 27 C23 3.7069 2.7702 -1.8460 C.2 1 <0> 0.4749 28 O2 3.0728 1.7579 -2.0792 O.co2 1 <0> -0.6145 29 H1 1.3088 -3.8778 -3.7251 H 1 <0> 0.0520 30 H2 3.0769 -3.7069 -3.6120 H 1 <0> 0.0538 31 H3 2.3042 -5.2560 -3.1981 H 1 <0> 0.0477 32 H4 2.9488 -4.0088 -1.1541 H 1 <0> 0.0596 33 H5 1.1807 -4.1797 -1.2673 H 1 <0> 0.0597 34 H6 1.0217 -1.8989 -2.2271 H 1 <0> 0.0673 35 H7 2.7898 -1.7280 -2.1140 H 1 <0> 0.0653 36 H8 2.6967 -1.9516 0.3225 H 1 <0> 0.0720 37 H9 0.9462 -2.2671 0.2565 H 1 <0> 0.0822 38 H10 -0.3584 2.3474 -0.2904 H 1 <0> 0.1573 39 H11 4.1787 -0.4126 -0.3732 H 1 <0> 0.0853 40 H12 4.4209 1.3464 -0.2486 H 1 <0> 0.1022 41 H13 4.4621 2.4442 1.9245 H 1 <0> 0.1233 42 H14 4.9711 2.2160 4.3199 H 1 <0> 0.1275 43 H15 4.5139 -2.0365 3.9911 H 1 <0> 0.1238 44 H16 3.9978 -1.7845 1.5996 H 1 <0> 0.1136 45 H17 2.0370 3.8670 0.8817 H 1 <0> 0.1194 46 H18 4.2688 5.3618 -1.5270 H 1 <0> 0.0982 47 H19 3.3756 5.5942 -0.0050 H 1 <0> 0.0700 48 H20 6.7404 4.3626 -1.2976 H 1 <0> 0.1412 49 H21 8.5864 4.0848 0.3327 H 1 <0> 0.1249 50 H22 7.9818 4.3007 2.8370 H 1 <0> 0.1794 51 O3 5.3538 1.0197 6.4975 O.co2 1 <0> -0.7576 52 O4 4.7598 3.1012 -2.6232 O.co2 1 <0> -0.7614 @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 9 1 15 5 6 2 16 6 7 1 17 7 8 2 18 7 38 1 19 8 9 1 20 8 19 1 21 9 10 1 22 10 11 1 23 10 39 1 24 10 40 1 25 11 16 ar 26 11 12 ar 27 12 13 ar 28 12 41 1 29 13 14 ar 30 13 42 1 31 14 15 ar 32 14 17 1 33 15 16 ar 34 15 43 1 35 16 44 1 36 17 18 2 37 17 51 1 38 19 20 2 39 19 45 1 40 20 21 1 41 20 27 1 42 21 22 1 43 21 46 1 44 21 47 1 45 22 26 1 46 22 23 2 47 23 24 1 48 23 48 1 49 24 25 2 50 24 49 1 51 25 26 1 52 25 50 1 53 27 28 2 54 27 52 1 @MOLECULE ZINC03831405 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1764 0.8014 -3.0424 C.3 1 <0> 0.0200 2 O1 -0.1372 -0.5890 -2.7148 O.3 1 <0> -0.3132 3 C2 -1.2504 -1.1200 -2.1442 C.ar 1 <0> 0.1590 4 C3 -2.3634 -0.3060 -1.9120 C.ar 1 <0> -0.1735 5 C4 -3.4917 -0.8077 -1.3428 C.ar 1 <0> -0.0355 6 C5 -3.5476 -2.1654 -0.9795 C.ar 1 <0> 0.1009 7 C6 -2.4194 -2.9905 -1.2148 C.ar 1 <0> -0.0441 8 C7 -1.2712 -2.4441 -1.8092 C.ar 1 <0> -0.1785 9 C8 -2.4792 -4.3486 -0.8498 C.ar 1 <0> -0.0878 10 C9 -3.6310 -4.8130 -0.2809 C.ar 1 <0> -0.1455 11 C10 -4.7036 -3.9480 -0.0774 C.ar 1 <0> 0.1237 12 N1 -4.6447 -2.6836 -0.4189 N.ar 1 <0> -0.4401 13 C11 -1.3053 -5.2650 -1.0808 C.3 1 <0> 0.1353 14 H1 -0.7977 -4.9800 -2.0023 H 1 <0> 0.1255 15 C12 -0.3314 -5.1520 0.0938 C.3 1 <0> 0.0074 16 H2 -0.1138 -4.1009 0.2834 H 1 <0> 0.1440 17 C13 -0.9656 -5.7723 1.3408 C.3 1 <0> -0.1288 18 C14 -0.0775 -6.9255 1.8263 C.3 1 <0> -0.0921 19 H3 -0.5128 -7.3909 2.7106 H 1 <0> 0.1168 20 C15 1.3122 -6.3622 2.1515 C.3 1 <0> -0.1389 21 C16 1.8860 -5.7069 0.8932 C.3 1 <0> 0.0033 22 N2 0.9114 -5.8538 -0.2361 N.4 1 <0> -0.3777 23 C17 0.6447 -7.2635 -0.5315 C.3 1 <0> -0.0106 24 C18 0.0464 -7.9514 0.6921 C.3 1 <0> -0.0600 25 H4 0.6964 -8.7677 1.0073 H 1 <0> 0.1051 26 C19 -1.3178 -8.4922 0.3490 C.2 1 <0> -0.1682 27 C20 -1.4890 -9.7803 0.1830 C.2 1 <0> -0.1581 28 O2 -1.7673 -6.6129 -1.1886 O.3 1 <0> -0.5370 29 H5 0.7728 1.0962 -3.4899 H 1 <0> 0.1096 30 H6 -0.9845 0.9852 -3.7504 H 1 <0> 0.0637 31 H7 -0.3474 1.3834 -2.1368 H 1 <0> 0.0629 32 H8 -2.3262 0.7373 -2.1886 H 1 <0> 0.1462 33 H9 -4.3426 -0.1655 -1.1699 H 1 <0> 0.1501 34 H10 -0.4082 -3.0658 -1.9968 H 1 <0> 0.1303 35 H11 -3.7101 -5.8500 0.0105 H 1 <0> 0.1375 36 H12 -5.6080 -4.3290 0.3735 H 1 <0> 0.1700 37 H13 -1.0453 -5.0181 2.1237 H 1 <0> 0.1009 38 H14 -1.9570 -6.1531 1.0954 H 1 <0> 0.0955 39 H15 1.2288 -5.6193 2.9447 H 1 <0> 0.1011 40 H16 1.9680 -7.1712 2.4735 H 1 <0> 0.1013 41 H17 2.0811 -4.6530 1.0912 H 1 <0> 0.1308 42 H18 2.8189 -6.2008 0.6215 H 1 <0> 0.1300 43 H19 -0.0547 -7.3324 -1.3646 H 1 <0> 0.1604 44 H20 1.5771 -7.7589 -0.8023 H 1 <0> 0.1228 45 H21 -2.1542 -7.8178 0.2399 H 1 <0> 0.1171 46 H22 -0.6525 -10.4547 0.2920 H 1 <0> 0.1015 47 H23 -2.4666 -10.1678 -0.0629 H 1 <0> 0.1082 48 H24 -2.5945 -6.7840 -0.7179 H 1 <0> 0.3872 49 H25 1.3069 -5.4312 -1.0625 H 1 <0> 0.4216 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 32 1 10 5 6 ar 11 5 33 1 12 6 12 ar 13 6 7 ar 14 7 8 ar 15 7 9 ar 16 8 34 1 17 9 10 ar 18 9 13 1 19 10 11 ar 20 10 35 1 21 11 12 ar 22 11 36 1 23 13 14 1 24 13 15 1 25 13 28 1 26 15 16 1 27 15 22 1 28 15 17 1 29 17 18 1 30 17 37 1 31 17 38 1 32 18 19 1 33 18 24 1 34 18 20 1 35 20 21 1 36 20 39 1 37 20 40 1 38 21 22 1 39 21 41 1 40 21 42 1 41 22 23 1 42 22 49 1 43 23 24 1 44 23 43 1 45 23 44 1 46 24 25 1 47 24 26 1 48 26 27 2 49 26 45 1 50 27 46 1 51 27 47 1 52 28 48 1 @MOLECULE ZINC03831404 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1447 1.4498 -0.0358 C.3 1 <0> 0.0202 2 O1 -0.0967 0.0216 -0.0342 O.3 1 <0> -0.3137 3 C2 -1.2860 -0.6357 -0.0187 C.ar 1 <0> 0.1587 4 C3 -2.4789 0.0940 -0.0111 C.ar 1 <0> -0.1754 5 C4 -3.6845 -0.5346 0.0043 C.ar 1 <0> -0.0348 6 C5 -3.7405 -1.9399 0.0128 C.ar 1 <0> 0.0988 7 C6 -2.5314 -2.6796 0.0051 C.ar 1 <0> -0.0442 8 C7 -1.3026 -2.0016 -0.0164 C.ar 1 <0> -0.1798 9 C8 -2.5916 -4.0858 0.0136 C.ar 1 <0> -0.0895 10 C9 -3.8225 -4.6782 0.0291 C.ar 1 <0> -0.1348 11 C10 -4.9722 -3.8919 0.0360 C.ar 1 <0> 0.1204 12 N1 -4.9125 -2.5823 0.0276 N.ar 1 <0> -0.4415 13 C11 -1.3332 -4.9149 0.0054 C.3 1 <0> 0.1418 14 H1 -0.5607 -4.4085 0.5842 H 1 <0> 0.1364 15 C12 -0.8529 -5.0986 -1.4356 C.3 1 <0> -0.0023 16 H2 -0.7983 -4.1263 -1.9253 H 1 <0> 0.1455 17 C13 -1.8399 -5.9924 -2.1898 C.3 1 <0> -0.1346 18 C14 -1.0973 -7.2389 -2.6887 C.3 1 <0> -0.0928 19 H3 -1.7779 -7.8894 -3.2381 H 1 <0> 0.1185 20 C15 -0.5209 -7.9775 -1.4735 C.3 1 <0> -0.1358 21 C16 0.4178 -7.0320 -0.7208 C.3 1 <0> -0.0203 22 N2 0.4758 -5.7154 -1.4301 N.4 1 <0> -0.3774 23 C17 0.9787 -5.8686 -2.7973 C.3 1 <0> -0.0008 24 C18 0.0537 -6.7856 -3.5964 C.3 1 <0> -0.0655 25 H4 0.6118 -7.6562 -3.9410 H 1 <0> 0.1096 26 C19 -0.5018 -6.0374 -4.7808 C.2 1 <0> -0.1913 27 C20 -0.2814 -6.4766 -5.9951 C.2 1 <0> -0.1422 28 O2 -1.6013 -6.1934 0.5848 O.3 1 <0> -0.5357 29 H5 0.8701 1.8474 -0.0487 H 1 <0> 0.1093 30 H6 -0.6812 1.7943 -0.9198 H 1 <0> 0.0626 31 H7 -0.6596 1.7970 0.8600 H 1 <0> 0.0636 32 H8 -2.4420 1.1733 -0.0172 H 1 <0> 0.1456 33 H9 -4.5966 0.0437 0.0104 H 1 <0> 0.1494 34 H10 -0.3760 -2.5563 -0.0272 H 1 <0> 0.1291 35 H11 -3.9040 -5.7551 0.0355 H 1 <0> 0.1386 36 H12 -5.9386 -4.3739 0.0482 H 1 <0> 0.1687 37 H13 -2.6468 -6.2912 -1.5208 H 1 <0> 0.0944 38 H14 -2.2504 -5.4472 -3.0397 H 1 <0> 0.1077 39 H15 -1.3328 -8.2868 -0.8152 H 1 <0> 0.1000 40 H16 0.0344 -8.8537 -1.8082 H 1 <0> 0.1001 41 H17 0.0547 -6.8971 0.2980 H 1 <0> 0.1667 42 H18 1.4186 -7.4630 -0.6922 H 1 <0> 0.1228 43 H19 1.0234 -4.8913 -3.2779 H 1 <0> 0.1304 44 H20 1.9786 -6.3016 -2.7684 H 1 <0> 0.1334 45 H21 -1.0815 -5.1390 -4.6284 H 1 <0> 0.1164 46 H22 0.2983 -7.3750 -6.1475 H 1 <0> 0.1044 47 H23 -0.6795 -5.9404 -6.8438 H 1 <0> 0.1101 48 H24 -2.2806 -6.7011 0.1201 H 1 <0> 0.3862 49 H25 1.1080 -5.1073 -0.9315 H 1 <0> 0.4230 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 32 1 10 5 6 ar 11 5 33 1 12 6 12 ar 13 6 7 ar 14 7 8 ar 15 7 9 ar 16 8 34 1 17 9 10 ar 18 9 13 1 19 10 11 ar 20 10 35 1 21 11 12 ar 22 11 36 1 23 13 14 1 24 13 15 1 25 13 28 1 26 15 16 1 27 15 22 1 28 15 17 1 29 17 18 1 30 17 37 1 31 17 38 1 32 18 19 1 33 18 24 1 34 18 20 1 35 20 21 1 36 20 39 1 37 20 40 1 38 21 22 1 39 21 41 1 40 21 42 1 41 22 23 1 42 22 49 1 43 23 24 1 44 23 43 1 45 23 44 1 46 24 25 1 47 24 26 1 48 26 27 2 49 26 45 1 50 27 46 1 51 27 47 1 52 28 48 1 @MOLECULE ZINC03831403 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2982 -8.7592 -3.7306 C.3 1 <0> 0.0200 2 O1 1.3894 -8.1799 -2.7922 O.3 1 <0> -0.3125 3 C2 1.3221 -6.8231 -2.7555 C.ar 1 <0> 0.1594 4 C3 2.1208 -6.0678 -3.6198 C.ar 1 <0> -0.1751 5 C4 2.0761 -4.7089 -3.6070 C.ar 1 <0> -0.0349 6 C5 1.2159 -4.0457 -2.7134 C.ar 1 <0> 0.0987 7 C6 0.4063 -4.8113 -1.8373 C.ar 1 <0> -0.0414 8 C7 0.4710 -6.2128 -1.8784 C.ar 1 <0> -0.1815 9 C8 -0.4533 -4.1440 -0.9446 C.ar 1 <0> -0.0893 10 C9 -0.4682 -2.7782 -0.9635 C.ar 1 <0> -0.1363 11 C10 0.3534 -2.0864 -1.8505 C.ar 1 <0> 0.1194 12 N1 1.1526 -2.7111 -2.6810 N.ar 1 <0> -0.4413 13 C11 -1.3332 -4.9149 0.0054 C.3 1 <0> 0.1365 14 H1 -1.4755 -5.9276 -0.3718 H 1 <0> 0.1367 15 C12 -0.6694 -4.9723 1.3827 C.3 1 <0> -0.0006 16 H2 -0.4369 -3.9604 1.7146 H 1 <0> 0.1396 17 C13 0.6234 -5.7859 1.2899 C.3 1 <0> -0.1441 18 C14 0.5202 -6.9889 2.2366 C.3 1 <0> -0.0902 19 H3 1.4343 -7.5812 2.1955 H 1 <0> 0.1189 20 C15 -0.6837 -7.8389 1.8096 C.3 1 <0> -0.1415 21 C16 -1.9443 -6.9732 1.8671 C.3 1 <0> -0.0033 22 N2 -1.5861 -5.5986 2.3384 N.4 1 <0> -0.3772 23 C17 -0.9917 -5.6325 3.6767 C.3 1 <0> 0.0012 24 C18 0.2892 -6.4658 3.6604 C.3 1 <0> -0.0671 25 H4 0.1861 -7.3066 4.3463 H 1 <0> 0.1100 26 C19 1.4562 -5.6091 4.0792 C.2 1 <0> -0.1905 27 C20 2.1678 -5.9391 5.1284 C.2 1 <0> -0.1425 28 O2 -2.6011 -4.2647 0.1144 O.3 1 <0> -0.5416 29 H5 2.2533 -9.8458 -3.6565 H 1 <0> 0.1093 30 H6 2.0233 -8.4521 -4.7397 H 1 <0> 0.0634 31 H7 3.3111 -8.4216 -3.5113 H 1 <0> 0.0626 32 H8 2.7835 -6.5715 -4.3079 H 1 <0> 0.1458 33 H9 2.6998 -4.1403 -4.2809 H 1 <0> 0.1494 34 H10 -0.1453 -6.8049 -1.2181 H 1 <0> 0.1339 35 H11 -1.1165 -2.2353 -0.2917 H 1 <0> 0.1384 36 H12 0.3312 -1.0066 -1.8543 H 1 <0> 0.1683 37 H13 0.7615 -6.1367 0.2672 H 1 <0> 0.1127 38 H14 1.4688 -5.1629 1.5817 H 1 <0> 0.1046 39 H15 -0.5340 -8.1991 0.7918 H 1 <0> 0.1024 40 H16 -0.7913 -8.6862 2.4869 H 1 <0> 0.1042 41 H17 -2.3971 -6.9275 0.8766 H 1 <0> 0.1340 42 H18 -2.6540 -7.4138 2.5673 H 1 <0> 0.1327 43 H19 -0.7586 -4.6164 3.9948 H 1 <0> 0.1313 44 H20 -1.7008 -6.0751 4.3763 H 1 <0> 0.1342 45 H21 1.7058 -4.7231 3.5144 H 1 <0> 0.1164 46 H22 1.9181 -6.8252 5.6933 H 1 <0> 0.1045 47 H23 3.0041 -5.3252 5.4286 H 1 <0> 0.1102 48 H24 -2.5608 -3.3909 0.5267 H 1 <0> 0.3866 49 H25 -2.4274 -5.0435 2.3846 H 1 <0> 0.4253 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 32 1 10 5 6 ar 11 5 33 1 12 6 12 ar 13 6 7 ar 14 7 8 ar 15 7 9 ar 16 8 34 1 17 9 10 ar 18 9 13 1 19 10 11 ar 20 10 35 1 21 11 12 ar 22 11 36 1 23 13 14 1 24 13 15 1 25 13 28 1 26 15 16 1 27 15 22 1 28 15 17 1 29 17 18 1 30 17 37 1 31 17 38 1 32 18 19 1 33 18 24 1 34 18 20 1 35 20 21 1 36 20 39 1 37 20 40 1 38 21 22 1 39 21 41 1 40 21 42 1 41 22 23 1 42 22 49 1 43 23 24 1 44 23 43 1 45 23 44 1 46 24 25 1 47 24 26 1 48 26 27 2 49 26 45 1 50 27 46 1 51 27 47 1 52 28 48 1 @MOLECULE ZINC03831402 62 64 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -5.9834 0.5503 1.0415 C.3 1 <0> -0.1555 2 C2 -5.6024 -0.7750 0.3786 C.3 1 <0> 0.0583 3 O1 -6.1775 -1.8576 1.1131 O.3 1 <0> -0.3323 4 C3 -5.9366 -3.0977 0.6594 C.2 1 <0> 0.4572 5 O2 -5.2600 -3.2588 -0.3286 O.2 1 <0> -0.4737 6 C4 -6.5102 -4.2891 1.3823 C.3 1 <0> 0.0373 7 H1 -6.6003 -4.0609 2.4443 H 1 <0> 0.1745 8 C5 -7.8918 -4.6153 0.8117 C.3 1 <0> -0.1360 9 C6 -8.5267 -5.7440 1.6264 C.3 1 <0> -0.0898 10 C7 -9.8875 -6.0652 1.0644 C.ar 1 <0> -0.0989 11 C8 -11.0045 -5.4014 1.5363 C.ar 1 <0> -0.1114 12 C9 -12.2528 -5.6961 1.0207 C.ar 1 <0> -0.1170 13 C10 -12.3841 -6.6543 0.0330 C.ar 1 <0> -0.1124 14 C11 -11.2670 -7.3174 -0.4395 C.ar 1 <0> -0.1144 15 C12 -10.0182 -7.0197 0.0730 C.ar 1 <0> -0.1130 16 N1 -5.6213 -5.4449 1.2035 N.4 1 <0> -0.4862 17 C13 -4.4338 -5.2855 2.0534 C.3 1 <0> -0.0049 18 H2 -4.7450 -5.1083 3.0829 H 1 <0> 0.1570 19 C14 -3.6082 -4.0962 1.5584 C.3 1 <0> -0.1777 20 C15 -3.5985 -6.5382 1.9896 C.2 1 <0> 0.4868 21 O3 -3.6567 -7.2568 1.0144 O.2 1 <0> -0.4436 22 N2 -2.7868 -6.8599 3.0163 N.am 1 <0> -0.5731 23 C16 -2.7601 -6.0616 4.2466 C.3 1 <0> 0.1421 24 C17 -1.3317 -5.8338 4.6733 C.ar 1 <0> -0.1120 25 C18 -1.0956 -4.9007 5.6738 C.ar 1 <0> -0.1130 26 C19 0.1887 -4.6557 6.1140 C.ar 1 <0> -0.1271 27 C20 1.2483 -5.3460 5.5550 C.ar 1 <0> -0.1108 28 C21 1.0154 -6.2702 4.5583 C.ar 1 <0> -0.1199 29 C22 -0.2767 -6.5147 4.1087 C.ar 1 <0> -0.0514 30 C23 -0.4517 -7.5176 2.9989 C.3 1 <0> -0.0865 31 C24 -1.8959 -8.0302 2.9502 C.3 1 <0> 0.0740 32 H3 -2.0856 -8.6865 3.7996 H 1 <0> 0.0794 33 C25 -2.1319 -8.7786 1.6637 C.2 1 <0> 0.5133 34 O4 -1.7381 -8.3144 0.6073 O.co2 1 <0> -0.6667 35 O5 -2.7168 -9.8483 1.6792 O.co2 1 <0> -0.6880 36 H4 -5.5448 1.3760 0.4813 H 1 <0> 0.0892 37 H5 -7.0685 0.6532 1.0505 H 1 <0> 0.0711 38 H6 -5.6085 0.5657 2.0648 H 1 <0> 0.0710 39 H7 -5.9774 -0.7905 -0.6447 H 1 <0> 0.0793 40 H8 -4.5173 -0.8780 0.3696 H 1 <0> 0.0790 41 H9 -8.5247 -3.7294 0.8636 H 1 <0> 0.1254 42 H10 -7.7910 -4.9294 -0.2272 H 1 <0> 0.1037 43 H11 -7.8938 -6.6299 1.5746 H 1 <0> 0.0750 44 H12 -8.6275 -5.4299 2.6653 H 1 <0> 0.0950 45 H13 -10.9019 -4.6528 2.3080 H 1 <0> 0.1240 46 H14 -13.1255 -5.1780 1.3899 H 1 <0> 0.1256 47 H15 -13.3595 -6.8850 -0.3693 H 1 <0> 0.1255 48 H16 -11.3696 -8.0663 -1.2109 H 1 <0> 0.1268 49 H17 -9.1450 -7.5352 -0.2987 H 1 <0> 0.1245 50 H18 -6.1101 -6.2885 1.4633 H 1 <0> 0.4400 51 H19 -4.1391 -3.1695 1.7763 H 1 <0> 0.0769 52 H20 -2.6424 -4.0890 2.0635 H 1 <0> 0.1122 53 H21 -3.4551 -4.1829 0.4827 H 1 <0> 0.1051 54 H22 -3.2424 -5.1009 4.0662 H 1 <0> 0.0821 55 H23 -3.2939 -6.5924 5.0350 H 1 <0> 0.0878 56 H24 -1.9236 -4.3622 6.1107 H 1 <0> 0.1208 57 H25 0.3657 -3.9280 6.8922 H 1 <0> 0.1231 58 H26 2.2557 -5.1621 5.8982 H 1 <0> 0.1234 59 H27 1.8444 -6.8085 4.1230 H 1 <0> 0.1248 60 H28 -0.2041 -7.0465 2.0476 H 1 <0> 0.0950 61 H29 0.2203 -8.3591 3.1670 H 1 <0> 0.0846 62 H30 -5.3376 -5.5047 0.2370 H 1 <0> 0.4444 @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 4 5 2 10 4 6 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 1 15 8 41 1 16 8 42 1 17 9 10 1 18 9 43 1 19 9 44 1 20 10 15 ar 21 10 11 ar 22 11 12 ar 23 11 45 1 24 12 13 ar 25 12 46 1 26 13 14 ar 27 13 47 1 28 14 15 ar 29 14 48 1 30 15 49 1 31 16 17 1 32 16 50 1 33 16 62 1 34 17 18 1 35 17 19 1 36 17 20 1 37 19 51 1 38 19 52 1 39 19 53 1 40 20 21 2 41 20 22 am 42 22 31 1 43 22 23 1 44 23 24 1 45 23 54 1 46 23 55 1 47 24 29 ar 48 24 25 ar 49 25 26 ar 50 25 56 1 51 26 27 ar 52 26 57 1 53 27 28 ar 54 27 58 1 55 28 29 ar 56 28 59 1 57 29 30 1 58 30 31 1 59 30 60 1 60 30 61 1 61 31 32 1 62 31 33 1 63 33 34 2 64 33 35 1 @MOLECULE ZINC03831401 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.9523 1.5007 -0.0306 C.3 1 <0> -0.0948 2 C2 0.8719 -0.0041 -0.0314 C.2 1 <0> 0.0373 3 C3 0.6999 -0.7776 -1.1186 C.2 1 <0> -0.1661 4 C4 0.6825 -2.1659 -0.6461 C.2 1 <0> -0.1986 5 C5 0.8485 -2.1106 0.7099 C.2 1 <0> 0.1061 6 N1 0.9676 -0.8052 1.0710 N.pl3 1 <0> -0.3904 7 C6 1.1568 -0.3483 2.3822 C.ar 1 <0> 0.0942 8 C7 2.3279 -0.6533 3.0630 C.ar 1 <0> -0.1061 9 C8 2.5114 -0.2015 4.3552 C.ar 1 <0> -0.1044 10 C9 1.5304 0.5537 4.9711 C.ar 1 <0> -0.1011 11 C10 0.3630 0.8590 4.2957 C.ar 1 <0> -0.1042 12 C11 0.1760 0.4150 3.0012 C.ar 1 <0> -0.1062 13 C12 0.8976 -3.2931 1.6428 C.3 1 <0> -0.1023 14 C13 0.5188 -3.3764 -1.4673 C.2 1 <0> 0.0892 15 C14 0.3643 -3.2697 -2.7995 C.2 1 <0> -0.2442 16 C15 0.3159 -4.4801 -3.6334 C.ar 1 <0> 0.2675 17 C16 0.3407 -5.7448 -3.0144 C.ar 1 <0> -0.1644 18 C17 0.2963 -6.8717 -3.7763 C.ar 1 <0> 0.0129 19 C18 0.2260 -6.7307 -5.1786 C.ar 1 <0> -0.0319 20 C19 0.1771 -7.8530 -6.0176 C.ar 1 <0> -0.1796 21 C20 0.1085 -7.6776 -7.3833 C.ar 1 <0> 0.2338 22 C21 0.0878 -6.3915 -7.9354 C.ar 1 <0> -0.1062 23 C22 0.1342 -5.2889 -7.1417 C.ar 1 <0> -0.0952 24 C23 0.2042 -5.4308 -5.7435 C.ar 1 <0> 0.0792 25 N2 0.2445 -4.3576 -4.9486 N.ar 1 <0> -0.3515 26 C24 0.2154 -3.0199 -5.5452 C.3 1 <0> 0.0110 27 N3 0.0596 -8.7925 -8.2231 N.pl3 1 <0> -0.6166 28 C25 0.0814 -10.1414 -7.6518 C.3 1 <0> 0.0792 29 C26 -0.0134 -8.6132 -9.6753 C.3 1 <0> 0.0773 30 H1 1.9899 1.8092 -0.1583 H 1 <0> 0.0775 31 H2 0.3519 1.8971 -0.8495 H 1 <0> 0.0861 32 H3 0.5732 1.8843 0.9166 H 1 <0> 0.0701 33 H4 0.5945 -0.4418 -2.1397 H 1 <0> 0.1482 34 H5 3.0943 -1.2434 2.5826 H 1 <0> 0.1293 35 H6 3.4220 -0.4387 4.8854 H 1 <0> 0.1365 36 H7 1.6760 0.9055 5.9817 H 1 <0> 0.1351 37 H8 -0.4016 1.4488 4.7794 H 1 <0> 0.1368 38 H9 -0.7340 0.6576 2.4727 H 1 <0> 0.1304 39 H10 1.9283 -3.6323 1.7456 H 1 <0> 0.0856 40 H11 0.5119 -3.0015 2.6197 H 1 <0> 0.0774 41 H12 0.2879 -4.1008 1.2379 H 1 <0> 0.0874 42 H13 0.5225 -4.3502 -1.0004 H 1 <0> 0.1329 43 H14 0.2760 -2.2952 -3.2565 H 1 <0> 0.1486 44 H15 0.3951 -5.8203 -1.9384 H 1 <0> 0.1745 45 H16 0.3147 -7.8499 -3.3189 H 1 <0> 0.1699 46 H17 0.1935 -8.8477 -5.5971 H 1 <0> 0.1526 47 H18 0.0346 -6.2735 -9.0076 H 1 <0> 0.1520 48 H19 0.1174 -4.3038 -7.5842 H 1 <0> 0.1541 49 H20 1.2356 -2.6699 -5.7024 H 1 <0> 0.1150 50 H21 -0.3064 -3.0598 -6.5014 H 1 <0> 0.1162 51 H22 -0.3047 -2.3348 -4.8758 H 1 <0> 0.1201 52 H23 -0.9395 -10.4703 -7.4579 H 1 <0> 0.0635 53 H24 0.5564 -10.8260 -8.3546 H 1 <0> 0.0812 54 H25 0.6435 -10.1314 -6.7180 H 1 <0> 0.0752 55 H26 0.9948 -8.5743 -10.0877 H 1 <0> 0.0635 56 H27 -0.5550 -9.4492 -10.1178 H 1 <0> 0.0820 57 H28 -0.5343 -7.6826 -9.9007 H 1 <0> 0.0745 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 33 1 9 4 5 2 10 4 14 1 11 5 6 1 12 5 13 1 13 6 7 1 14 7 12 ar 15 7 8 ar 16 8 9 ar 17 8 34 1 18 9 10 ar 19 9 35 1 20 10 11 ar 21 10 36 1 22 11 12 ar 23 11 37 1 24 12 38 1 25 13 39 1 26 13 40 1 27 13 41 1 28 14 15 2 29 14 42 1 30 15 16 1 31 15 43 1 32 16 25 ar 33 16 17 ar 34 17 18 ar 35 17 44 1 36 18 19 ar 37 18 45 1 38 19 24 ar 39 19 20 ar 40 20 21 ar 41 20 46 1 42 21 22 ar 43 21 27 1 44 22 23 ar 45 22 47 1 46 23 24 ar 47 23 48 1 48 24 25 ar 49 25 26 1 50 26 49 1 51 26 50 1 52 26 51 1 53 27 28 1 54 27 29 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 ZINC03831370 59 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.1870 1.6433 -1.7883 C.3 1 <0> -0.1473 2 C2 -1.2844 0.1500 -1.9658 C.2 1 <0> 0.4599 3 O1 -0.9087 -0.3620 -2.9937 O.2 1 <0> -0.5085 4 O2 -1.7884 -0.6114 -0.9819 O.3 1 <0> -0.3391 5 C3 -1.8510 -2.0193 -1.2183 C.3 1 <0> 0.0160 6 C4 -2.4401 -2.7054 -0.0129 C.2 1 <0> 0.3399 7 O3 -2.7722 -2.0558 0.9494 O.2 1 <0> -0.4099 8 C5 -2.6149 -4.2023 -0.0083 C.3 1 <0> 0.1057 9 C6 -2.6155 -4.7332 1.4399 C.3 1 <0> -0.1459 10 C7 -3.9848 -5.4142 1.6558 C.3 1 <0> -0.1219 11 C8 -4.4399 -5.8015 0.2174 C.3 1 <0> -0.0743 12 H1 -5.5165 -5.9589 0.1523 H 1 <0> 0.0928 13 C9 -3.9828 -4.5770 -0.5931 C.3 1 <0> -0.0305 14 C10 -3.9288 -4.8412 -2.0805 C.3 1 <0> -0.1310 15 C11 -3.0768 -6.0711 -2.3880 C.3 1 <0> 0.0919 16 H2 -2.0609 -5.9119 -2.0266 H 1 <0> 0.1160 17 C12 -3.6919 -7.2842 -1.6779 C.3 1 <0> -0.0488 18 H3 -4.7215 -7.4215 -2.0086 H 1 <0> 0.0777 19 C13 -3.6512 -7.0583 -0.1643 C.3 1 <0> -0.0739 20 H4 -2.6134 -6.9404 0.1473 H 1 <0> 0.0909 21 C14 -4.2549 -8.2525 0.5809 C.3 1 <0> -0.1152 22 C15 -3.4253 -9.5105 0.3084 C.3 1 <0> -0.0948 23 C16 -3.3502 -9.7023 -1.1949 C.2 1 <0> -0.0359 24 C17 -3.6933 -10.8731 -1.7130 C.2 1 <0> -0.2277 25 C18 -3.6521 -11.0867 -3.1682 C.2 1 <0> 0.4065 26 O4 -3.9296 -12.1709 -3.6461 O.2 1 <0> -0.4666 27 C19 -3.2679 -9.9584 -4.0331 C.2 1 <0> -0.2378 28 C20 -2.9225 -8.8005 -3.4924 C.2 1 <0> -0.0598 29 C21 -2.8635 -8.5225 -2.0368 C.3 1 <0> -0.0042 30 C22 -1.4070 -8.2294 -1.6713 C.3 1 <0> -0.1385 31 O5 -3.0538 -6.2979 -3.7987 O.3 1 <0> -0.5622 32 C23 -4.9600 -3.4258 -0.3466 C.3 1 <0> -0.1594 33 O6 -1.5705 -4.8220 -0.7614 O.3 1 <0> -0.5298 34 H5 -0.7563 2.0885 -2.6851 H 1 <0> 0.1052 35 H6 -2.1823 2.0549 -1.6204 H 1 <0> 0.1029 36 H7 -0.5522 1.8667 -0.9309 H 1 <0> 0.1030 37 H8 -2.4768 -2.2140 -2.0892 H 1 <0> 0.1033 38 H9 -0.8467 -2.4022 -1.3997 H 1 <0> 0.1050 39 H10 -1.8124 -5.4581 1.5726 H 1 <0> 0.0846 40 H11 -2.4940 -3.9074 2.1409 H 1 <0> 0.0857 41 H12 -3.8759 -6.3044 2.2754 H 1 <0> 0.0789 42 H13 -4.6918 -4.7175 2.1063 H 1 <0> 0.0731 43 H14 -4.9405 -5.0048 -2.4518 H 1 <0> 0.0736 44 H15 -3.5000 -3.9741 -2.5827 H 1 <0> 0.0648 45 H16 -4.2594 -8.0466 1.6513 H 1 <0> 0.0761 46 H17 -5.2778 -8.4125 0.2401 H 1 <0> 0.0674 47 H18 -2.4217 -9.3857 0.7149 H 1 <0> 0.0845 48 H19 -3.9050 -10.3751 0.7670 H 1 <0> 0.0797 49 H20 -4.0052 -11.6764 -1.0621 H 1 <0> 0.1337 50 H21 -3.2677 -10.0755 -5.1068 H 1 <0> 0.1348 51 H22 -2.6523 -7.9920 -4.1555 H 1 <0> 0.1599 52 H23 -1.3351 -8.0215 -0.6038 H 1 <0> 0.0688 53 H24 -0.7900 -9.0941 -1.9155 H 1 <0> 0.0569 54 H25 -1.0583 -7.3637 -2.2344 H 1 <0> 0.0757 55 H26 -2.6869 -5.5632 -4.3093 H 1 <0> 0.3743 56 H27 -4.6427 -2.5518 -0.9155 H 1 <0> 0.0547 57 H28 -5.9593 -3.7231 -0.6646 H 1 <0> 0.0724 58 H29 -4.9741 -3.1823 0.7157 H 1 <0> 0.0716 59 H30 -0.6818 -4.6348 -0.4293 H 1 <0> 0.3750 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 37 1 10 5 38 1 11 6 7 2 12 6 8 1 13 8 13 1 14 8 9 1 15 8 33 1 16 9 10 1 17 9 39 1 18 9 40 1 19 10 11 1 20 10 41 1 21 10 42 1 22 11 12 1 23 11 19 1 24 11 13 1 25 13 14 1 26 13 32 1 27 14 15 1 28 14 43 1 29 14 44 1 30 15 16 1 31 15 17 1 32 15 31 1 33 17 18 1 34 17 29 1 35 17 19 1 36 19 20 1 37 19 21 1 38 21 22 1 39 21 45 1 40 21 46 1 41 22 23 1 42 22 47 1 43 22 48 1 44 23 29 1 45 23 24 2 46 24 25 1 47 24 49 1 48 25 26 2 49 25 27 1 50 27 28 2 51 27 50 1 52 28 29 1 53 28 51 1 54 29 30 1 55 30 52 1 56 30 53 1 57 30 54 1 58 31 55 1 59 32 56 1 60 32 57 1 61 32 58 1 62 33 59 1 @MOLECULE ZINC03831369 59 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.0445 1.5792 1.7385 C.3 1 <0> -0.1487 2 C2 -1.1379 0.0834 1.8957 C.2 1 <0> 0.4598 3 O1 -0.6926 -0.4492 2.8846 O.2 1 <0> -0.5056 4 O2 -1.7158 -0.6574 0.9370 O.3 1 <0> -0.3376 5 C3 -1.7697 -2.0691 1.1520 C.3 1 <0> 0.0032 6 C4 -2.4479 -2.7302 -0.0202 C.2 1 <0> 0.3415 7 O3 -2.8440 -2.0615 -0.9444 O.2 1 <0> -0.4051 8 C5 -2.6316 -4.2259 -0.0392 C.3 1 <0> 0.1049 9 C6 -2.8054 -4.7221 -1.4892 C.3 1 <0> -0.1480 10 C7 -4.2035 -5.3739 -1.5642 C.3 1 <0> -0.1193 11 C8 -4.9947 -4.6941 -0.4074 C.3 1 <0> -0.0787 12 H1 -5.8587 -5.2812 -0.0960 H 1 <0> 0.0961 13 C9 -3.9239 -4.6094 0.6933 C.3 1 <0> -0.0319 14 C10 -4.2833 -3.6350 1.7916 C.3 1 <0> -0.1562 15 C11 -4.6114 -2.2583 1.2171 C.3 1 <0> 0.0584 16 H2 -3.7464 -1.8710 0.6786 H 1 <0> 0.0947 17 C12 -5.7973 -2.3987 0.2535 C.3 1 <0> -0.0454 18 H3 -6.6518 -2.8230 0.7807 H 1 <0> 0.0827 19 C13 -5.3961 -3.3048 -0.9134 C.3 1 <0> -0.1008 20 H4 -4.5523 -2.8545 -1.4362 H 1 <0> 0.1093 21 C14 -6.5557 -3.4666 -1.9008 C.3 1 <0> -0.1104 22 C15 -6.9144 -2.1085 -2.5106 C.3 1 <0> -0.0960 23 C16 -7.2100 -1.1500 -1.3721 C.2 1 <0> -0.0329 24 C17 -8.3507 -0.4750 -1.3776 C.2 1 <0> -0.2286 25 C18 -8.6784 0.4469 -0.2788 C.2 1 <0> 0.4073 26 O4 -9.7066 1.0974 -0.2979 O.2 1 <0> -0.4662 27 C19 -7.7339 0.5641 0.8450 C.2 1 <0> -0.2360 28 C20 -6.5975 -0.1147 0.8252 C.2 1 <0> -0.0600 29 C21 -6.1550 -1.0053 -0.2750 C.3 1 <0> -0.0066 30 C22 -4.8902 -0.4026 -0.8898 C.3 1 <0> -0.1383 31 O5 -4.9548 -1.3652 2.2784 O.3 1 <0> -0.5471 32 C23 -3.7465 -5.9936 1.3206 C.3 1 <0> -0.1328 33 O6 -1.5101 -4.8672 0.5716 O.3 1 <0> -0.5338 34 H5 -0.5479 2.0058 2.6100 H 1 <0> 0.1058 35 H6 -0.4713 1.8153 0.8419 H 1 <0> 0.1035 36 H7 -2.0467 1.9985 1.6499 H 1 <0> 0.1043 37 H8 -0.7574 -2.4601 1.2539 H 1 <0> 0.1057 38 H9 -2.3328 -2.2768 2.0619 H 1 <0> 0.1054 39 H10 -2.7470 -3.8820 -2.1813 H 1 <0> 0.0880 40 H11 -2.0368 -5.4574 -1.7273 H 1 <0> 0.0848 41 H12 -4.6732 -5.1626 -2.5248 H 1 <0> 0.0788 42 H13 -4.1336 -6.4492 -1.3997 H 1 <0> 0.0751 43 H14 -5.1498 -4.0118 2.3350 H 1 <0> 0.0898 44 H15 -3.4423 -3.5447 2.4792 H 1 <0> 0.0755 45 H16 -6.2622 -4.1536 -2.6945 H 1 <0> 0.0772 46 H17 -7.4232 -3.8690 -1.3777 H 1 <0> 0.0672 47 H18 -6.0760 -1.7352 -3.0987 H 1 <0> 0.0862 48 H19 -7.7948 -2.2100 -3.1452 H 1 <0> 0.0808 49 H20 -9.0447 -0.6024 -2.1952 H 1 <0> 0.1346 50 H21 -7.9677 1.2030 1.6838 H 1 <0> 0.1351 51 H22 -5.9304 -0.0108 1.6681 H 1 <0> 0.1563 52 H23 -4.5872 -0.9962 -1.7523 H 1 <0> 0.0774 53 H24 -5.0921 0.6208 -1.2059 H 1 <0> 0.0549 54 H25 -4.0904 -0.4031 -0.1493 H 1 <0> 0.0782 55 H26 -4.2518 -1.2407 2.9306 H 1 <0> 0.3705 56 H27 -2.9332 -5.9624 2.0456 H 1 <0> 0.0697 57 H28 -4.6691 -6.2863 1.8219 H 1 <0> 0.0581 58 H29 -3.5109 -6.7182 0.5412 H 1 <0> 0.0637 59 H30 -0.6653 -4.6754 0.1420 H 1 <0> 0.3817 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 37 1 10 5 38 1 11 6 7 2 12 6 8 1 13 8 13 1 14 8 9 1 15 8 33 1 16 9 10 1 17 9 39 1 18 9 40 1 19 10 11 1 20 10 41 1 21 10 42 1 22 11 12 1 23 11 19 1 24 11 13 1 25 13 14 1 26 13 32 1 27 14 15 1 28 14 43 1 29 14 44 1 30 15 16 1 31 15 17 1 32 15 31 1 33 17 18 1 34 17 29 1 35 17 19 1 36 19 20 1 37 19 21 1 38 21 22 1 39 21 45 1 40 21 46 1 41 22 23 1 42 22 47 1 43 22 48 1 44 23 29 1 45 23 24 2 46 24 25 1 47 24 49 1 48 25 26 2 49 25 27 1 50 27 28 2 51 27 50 1 52 28 29 1 53 28 51 1 54 29 30 1 55 30 52 1 56 30 53 1 57 30 54 1 58 31 55 1 59 32 56 1 60 32 57 1 61 32 58 1 62 33 59 1 @MOLECULE ZINC03831368 59 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3629 1.6614 -1.9229 C.3 1 <0> -0.1471 2 C2 -1.4662 0.1673 -2.0900 C.2 1 <0> 0.4597 3 O1 -1.1720 -0.3445 -3.1443 O.2 1 <0> -0.5090 4 O2 -1.8852 -0.5950 -1.0677 O.3 1 <0> -0.3388 5 C3 -1.9590 -2.0037 -1.2966 C.3 1 <0> 0.0160 6 C4 -2.4452 -2.6908 -0.0466 C.2 1 <0> 0.3406 7 O3 -2.7020 -2.0413 0.9385 O.2 1 <0> -0.4110 8 C5 -2.6107 -4.1857 -0.0260 C.3 1 <0> 0.0984 9 C6 -2.6438 -4.7056 1.4347 C.3 1 <0> -0.1492 10 C7 -3.9424 -5.5540 1.5677 C.3 1 <0> -0.1132 11 C8 -4.2225 -5.9220 0.1028 C.3 1 <0> -0.0765 12 H1 -3.4295 -6.6254 -0.2222 H 1 <0> 0.0860 13 C9 -3.9926 -4.5662 -0.5981 C.3 1 <0> -0.0277 14 C10 -4.0445 -4.7635 -2.0889 C.3 1 <0> -0.1363 15 C11 -5.3301 -5.4835 -2.5247 C.3 1 <0> 0.1226 16 H2 -5.0424 -6.3928 -3.0698 H 1 <0> 0.0597 17 C12 -6.2565 -5.8377 -1.3824 C.3 1 <0> -0.0571 18 H3 -6.7219 -4.9068 -1.0058 H 1 <0> 0.0901 19 C13 -5.5529 -6.5301 -0.2183 C.3 1 <0> -0.0690 20 H4 -5.3518 -7.5847 -0.4865 H 1 <0> 0.0799 21 C14 -6.4836 -6.5653 0.9980 C.3 1 <0> -0.1118 22 C15 -7.7039 -7.4326 0.6492 C.3 1 <0> -0.0976 23 C16 -8.3322 -6.8625 -0.6092 C.2 1 <0> -0.0358 24 C17 -9.6122 -6.5253 -0.5840 C.2 1 <0> -0.2244 25 C18 -10.2616 -5.9433 -1.7679 C.2 1 <0> 0.4073 26 O4 -11.4391 -5.6390 -1.7483 O.2 1 <0> -0.4619 27 C19 -9.4477 -5.7356 -2.9768 C.2 1 <0> -0.2318 28 C20 -8.1722 -6.0894 -2.9821 C.2 1 <0> -0.0432 29 C21 -7.4546 -6.6900 -1.8227 C.3 1 <0> -0.0066 30 C22 -6.9760 -8.0709 -2.2649 C.3 1 <0> -0.1441 31 O5 -6.0094 -4.6198 -3.4528 O.3 1 <0> -0.5681 32 C23 -4.9639 -3.4792 -0.1402 C.3 1 <0> -0.1637 33 O6 -1.5758 -4.8266 -0.7649 O.3 1 <0> -0.5341 34 H5 -1.0083 2.1073 -2.8522 H 1 <0> 0.1050 35 H6 -2.3436 2.0680 -1.6758 H 1 <0> 0.1031 36 H7 -0.6621 1.8896 -1.1199 H 1 <0> 0.1029 37 H8 -2.6521 -2.2031 -2.1139 H 1 <0> 0.1035 38 H9 -0.9706 -2.3816 -1.5579 H 1 <0> 0.1047 39 H10 -1.7735 -5.3299 1.6283 H 1 <0> 0.0820 40 H11 -2.6746 -3.8689 2.1304 H 1 <0> 0.0894 41 H12 -3.7420 -6.4563 2.1510 H 1 <0> 0.0733 42 H13 -4.7478 -4.9843 2.0105 H 1 <0> 0.0795 43 H14 -3.9929 -3.7872 -2.5918 H 1 <0> 0.0713 44 H15 -3.1768 -5.3493 -2.4201 H 1 <0> 0.0869 45 H16 -5.9594 -7.0046 1.8442 H 1 <0> 0.0800 46 H17 -6.8110 -5.5576 1.2401 H 1 <0> 0.0705 47 H18 -7.3932 -8.4605 0.4862 H 1 <0> 0.0870 48 H19 -8.4234 -7.3900 1.4674 H 1 <0> 0.0805 49 H20 -10.1879 -6.6779 0.3180 H 1 <0> 0.1352 50 H21 -9.8898 -5.2945 -3.8583 H 1 <0> 0.1365 51 H22 -7.6313 -5.9692 -3.9094 H 1 <0> 0.1338 52 H23 -6.4705 -8.5635 -1.4342 H 1 <0> 0.0720 53 H24 -7.8319 -8.6698 -2.5759 H 1 <0> 0.0637 54 H25 -6.2837 -7.9653 -3.1002 H 1 <0> 0.0683 55 H26 -5.4944 -4.4097 -4.2438 H 1 <0> 0.3798 56 H27 -4.6714 -2.5237 -0.5755 H 1 <0> 0.0548 57 H28 -5.9728 -3.7330 -0.4654 H 1 <0> 0.0807 58 H29 -4.9404 -3.4055 0.9471 H 1 <0> 0.0712 59 H30 -0.6852 -4.6399 -0.4375 H 1 <0> 0.3826 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 37 1 10 5 38 1 11 6 7 2 12 6 8 1 13 8 13 1 14 8 9 1 15 8 33 1 16 9 10 1 17 9 39 1 18 9 40 1 19 10 11 1 20 10 41 1 21 10 42 1 22 11 12 1 23 11 19 1 24 11 13 1 25 13 14 1 26 13 32 1 27 14 15 1 28 14 43 1 29 14 44 1 30 15 16 1 31 15 17 1 32 15 31 1 33 17 18 1 34 17 29 1 35 17 19 1 36 19 20 1 37 19 21 1 38 21 22 1 39 21 45 1 40 21 46 1 41 22 23 1 42 22 47 1 43 22 48 1 44 23 29 1 45 23 24 2 46 24 25 1 47 24 49 1 48 25 26 2 49 25 27 1 50 27 28 2 51 27 50 1 52 28 29 1 53 28 51 1 54 29 30 1 55 30 52 1 56 30 53 1 57 30 54 1 58 31 55 1 59 32 56 1 60 32 57 1 61 32 58 1 62 33 59 1 @MOLECULE ZINC00057624 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.0981 2 C2 1.1696 2.0886 0.0021 C.ar 1 <0> -0.1236 3 C3 2.3802 1.4154 -0.0130 C.ar 1 <0> 0.1055 4 C4 2.3990 0.0236 -0.0206 C.ar 1 <0> 0.0900 5 C5 1.2071 -0.6822 -0.0130 C.ar 1 <0> -0.1137 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1399 7 C7 -1.2936 -0.7736 0.0102 C.3 1 <0> 0.1354 8 H1 -1.1263 -1.7622 0.4376 H 1 <0> 0.1339 9 C8 -1.8100 -0.9182 -1.4228 C.3 1 <0> -0.0430 10 N1 -3.0730 -1.6683 -1.4148 N.4 1 <0> -0.6330 11 O1 -2.2593 -0.0721 0.7960 O.3 1 <0> -0.5475 12 O2 3.5850 -0.6417 -0.0359 O.3 1 <0> -0.4846 13 O3 3.5476 2.1129 -0.0209 O.3 1 <0> -0.4848 14 H2 -0.9598 1.9038 0.0259 H 1 <0> 0.1309 15 H3 1.1522 3.1684 0.0077 H 1 <0> 0.1437 16 H4 1.2190 -1.7621 -0.0189 H 1 <0> 0.1389 17 H5 -1.9772 0.0704 -1.8502 H 1 <0> 0.1398 18 H6 -1.0734 -1.4533 -2.0221 H 1 <0> 0.1477 19 H7 -2.9181 -2.5835 -1.0191 H 1 <0> 0.4371 20 H8 -3.7548 -1.1730 -0.8600 H 1 <0> 0.4387 21 H9 -2.4578 0.8175 0.4731 H 1 <0> 0.3897 22 H10 3.9367 -0.8389 0.8430 H 1 <0> 0.3974 23 H11 3.8938 2.3101 0.8602 H 1 <0> 0.3992 24 H12 -3.4135 -1.7637 -2.3598 H 1 <0> 0.4402 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 1 14 7 9 1 15 7 11 1 16 9 10 1 17 9 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 10 24 1 22 11 21 1 23 12 22 1 24 13 23 1 @MOLECULE ZINC00057623 24 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3779 0.0096 C.ar 1 <0> -0.0987 2 C2 1.1696 2.0886 0.0021 C.ar 1 <0> -0.1239 3 C3 2.3802 1.4154 -0.0130 C.ar 1 <0> 0.1058 4 C4 2.3990 0.0236 -0.0206 C.ar 1 <0> 0.0899 5 C5 1.2071 -0.6822 -0.0130 C.ar 1 <0> -0.1128 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1399 7 C7 -1.2936 -0.7736 0.0102 C.3 1 <0> 0.1351 8 H1 -1.1163 -1.7875 -0.3484 H 1 <0> 0.1328 9 C8 -1.8465 -0.8263 1.4358 C.3 1 <0> -0.0420 10 N1 -3.0445 -1.6759 1.4654 N.4 1 <0> -0.6338 11 O1 -2.2383 -0.1248 -0.8434 O.3 1 <0> -0.5461 12 O2 3.5850 -0.6417 -0.0359 O.3 1 <0> -0.4824 13 O3 3.5476 2.1129 -0.0209 O.3 1 <0> -0.4833 14 H2 -0.9598 1.9038 0.0259 H 1 <0> 0.1307 15 H3 1.1522 3.1684 0.0077 H 1 <0> 0.1439 16 H4 1.2190 -1.7621 -0.0189 H 1 <0> 0.1392 17 H5 -1.0909 -1.2403 2.1035 H 1 <0> 0.1465 18 H6 -2.1071 0.1806 1.7619 H 1 <0> 0.1396 19 H7 -3.7439 -1.2927 0.8473 H 1 <0> 0.4397 20 H8 -2.8033 -2.6080 1.1635 H 1 <0> 0.4371 21 H9 -2.4443 0.7835 -0.5835 H 1 <0> 0.3900 22 H10 3.9367 -0.8389 0.8430 H 1 <0> 0.3951 23 H11 3.8938 2.3101 0.8602 H 1 <0> 0.3977 24 H12 -3.4091 -1.7107 2.4055 H 1 <0> 0.4398 @BOND 1 1 6 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 4 ar 7 3 13 1 8 4 5 ar 9 4 12 1 10 5 6 ar 11 5 16 1 12 6 7 1 13 7 8 1 14 7 9 1 15 7 11 1 16 9 10 1 17 9 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 10 24 1 22 11 21 1 23 12 22 1 24 13 23 1 @MOLECULE ZINC03831367 59 62 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0653 1.5466 0.1712 C.3 1 <0> -0.1467 2 C2 -0.0285 0.0401 0.1579 C.2 1 <0> 0.4599 3 O1 1.0320 -0.5385 0.1792 O.2 1 <0> -0.5090 4 O2 -1.1738 -0.6590 0.1225 O.3 1 <0> -0.3354 5 C3 -1.0642 -2.0837 0.1118 C.3 1 <0> 0.0065 6 C4 -2.4419 -2.6933 0.0714 C.2 1 <0> 0.3419 7 O3 -3.4169 -1.9811 0.0536 O.2 1 <0> -0.4059 8 C5 -2.6019 -4.1847 0.0533 C.3 1 <0> 0.0980 9 C6 -2.6095 -4.7117 -1.4078 C.3 1 <0> -0.1448 10 C7 -4.0429 -5.2663 -1.6676 C.3 1 <0> -0.1120 11 C8 -4.8594 -4.4794 -0.6337 C.3 1 <0> -0.0888 12 H1 -4.8491 -3.4138 -0.9527 H 1 <0> 0.0848 13 C9 -3.9644 -4.6204 0.6186 C.3 1 <0> -0.0207 14 C10 -4.5606 -3.7831 1.7162 C.3 1 <0> -0.1452 15 C11 -5.9428 -4.3279 2.1070 C.3 1 <0> 0.1244 16 H2 -6.5910 -3.4692 2.3350 H 1 <0> 0.0561 17 C12 -6.5921 -5.2039 1.0621 C.3 1 <0> -0.0550 18 H3 -6.2586 -6.2518 1.2370 H 1 <0> 0.0916 19 C13 -6.2790 -4.8641 -0.3875 C.3 1 <0> -0.0629 20 H4 -6.8870 -3.9922 -0.6996 H 1 <0> 0.0768 21 C14 -6.7321 -6.0254 -1.2852 C.3 1 <0> -0.1115 22 C15 -8.2613 -6.1450 -1.1939 C.3 1 <0> -0.0970 23 C16 -8.6315 -6.3054 0.2694 C.2 1 <0> -0.0323 24 C17 -9.3818 -7.3344 0.6318 C.2 1 <0> -0.2246 25 C18 -9.7434 -7.5451 2.0420 C.2 1 <0> 0.4075 26 O4 -10.4545 -8.4759 2.3730 O.2 1 <0> -0.4615 27 C19 -9.2195 -6.6024 3.0442 C.2 1 <0> -0.2258 28 C20 -8.4750 -5.5783 2.6593 C.2 1 <0> -0.0479 29 C21 -8.1157 -5.2801 1.2444 C.3 1 <0> -0.0106 30 C22 -8.7526 -3.9356 0.8985 C.3 1 <0> -0.1442 31 O5 -5.7984 -5.0761 3.3289 O.3 1 <0> -0.5687 32 C23 -3.7985 -6.0768 1.0634 C.3 1 <0> -0.1447 33 O6 -1.5513 -4.8111 0.7904 O.3 1 <0> -0.5330 34 H5 0.9528 1.9346 0.2005 H 1 <0> 0.1053 35 H6 -0.5653 1.9057 -0.7283 H 1 <0> 0.1032 36 H7 -0.6101 1.8889 1.0510 H 1 <0> 0.1032 37 H8 -0.5018 -2.3983 -0.7673 H 1 <0> 0.1027 38 H9 -0.5466 -2.4151 1.0120 H 1 <0> 0.1077 39 H10 -2.4019 -3.8938 -2.0949 H 1 <0> 0.0710 40 H11 -1.8749 -5.5023 -1.5261 H 1 <0> 0.0911 41 H12 -4.3621 -5.0098 -2.6799 H 1 <0> 0.0722 42 H13 -4.0884 -6.3346 -1.5122 H 1 <0> 0.0833 43 H14 -3.9033 -3.8001 2.5950 H 1 <0> 0.0718 44 H15 -4.6751 -2.7409 1.3947 H 1 <0> 0.0904 45 H16 -6.4468 -5.8179 -2.3132 H 1 <0> 0.0783 46 H17 -6.2696 -6.9477 -0.9448 H 1 <0> 0.0708 47 H18 -8.7264 -5.2522 -1.6037 H 1 <0> 0.0868 48 H19 -8.5902 -7.0216 -1.7528 H 1 <0> 0.0811 49 H20 -9.7365 -8.0276 -0.1145 H 1 <0> 0.1352 50 H21 -9.4424 -6.7474 4.0896 H 1 <0> 0.1369 51 H22 -8.1232 -4.9019 3.4240 H 1 <0> 0.1281 52 H23 -8.5282 -3.6831 -0.1379 H 1 <0> 0.0727 53 H24 -9.8326 -4.0004 1.0310 H 1 <0> 0.0640 54 H25 -8.3516 -3.1638 1.5555 H 1 <0> 0.0684 55 H26 -5.4623 -4.5556 4.0714 H 1 <0> 0.3787 56 H27 -2.9394 -6.1576 1.7295 H 1 <0> 0.0719 57 H28 -4.6970 -6.4010 1.5884 H 1 <0> 0.0721 58 H29 -3.6408 -6.7081 0.1889 H 1 <0> 0.0569 59 H30 -0.6654 -4.6164 0.4552 H 1 <0> 0.3769 @BOND 1 1 2 1 2 1 34 1 3 1 35 1 4 1 36 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 37 1 10 5 38 1 11 6 7 2 12 6 8 1 13 8 13 1 14 8 9 1 15 8 33 1 16 9 10 1 17 9 39 1 18 9 40 1 19 10 11 1 20 10 41 1 21 10 42 1 22 11 12 1 23 11 19 1 24 11 13 1 25 13 14 1 26 13 32 1 27 14 15 1 28 14 43 1 29 14 44 1 30 15 16 1 31 15 17 1 32 15 31 1 33 17 18 1 34 17 29 1 35 17 19 1 36 19 20 1 37 19 21 1 38 21 22 1 39 21 45 1 40 21 46 1 41 22 23 1 42 22 47 1 43 22 48 1 44 23 29 1 45 23 24 2 46 24 25 1 47 24 49 1 48 25 26 2 49 25 27 1 50 27 28 2 51 27 50 1 52 28 29 1 53 28 51 1 54 29 30 1 55 30 52 1 56 30 53 1 57 30 54 1 58 31 55 1 59 32 56 1 60 32 57 1 61 32 58 1 62 33 59 1 @MOLECULE ZINC03831358 65 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6251 1.9087 -0.5778 C.3 1 <0> -0.1529 2 C2 -0.4968 0.3904 -0.4387 C.3 1 <0> -0.1128 3 C3 -1.8907 -0.2404 -0.4283 C.3 1 <0> -0.0825 4 H1 -2.4365 0.0698 -1.3194 H 1 <0> 0.1091 5 C4 -2.6486 0.2178 0.8193 C.3 1 <0> -0.1461 6 C5 -1.7625 -1.7418 -0.4151 C.2 1 <0> 0.4609 7 O1 -0.6685 -2.2548 -0.4140 O.2 1 <0> -0.4969 8 O2 -2.8636 -2.5094 -0.4044 O.3 1 <0> -0.3465 9 C6 -2.6677 -3.9248 -0.3922 C.3 1 <0> 0.0920 10 H2 -1.7365 -4.1578 -0.9086 H 1 <0> 0.1069 11 C7 -2.5645 -4.3992 1.0559 C.3 1 <0> -0.1258 12 C8 -3.8932 -4.0921 1.7611 C.3 1 <0> 0.1401 13 H3 -4.1069 -3.0250 1.6987 H 1 <0> 0.0726 14 C9 -4.9742 -4.8720 1.0575 C.2 1 <0> -0.1845 15 C10 -4.9060 -5.1044 -0.2401 C.2 1 <0> -0.0665 16 C11 -3.8121 -4.5849 -1.1222 C.3 1 <0> -0.0508 17 H4 -4.2553 -3.8352 -1.7776 H 1 <0> 0.0972 18 C12 -3.3413 -5.7312 -2.0195 C.3 1 <0> -0.0701 19 H5 -3.0097 -6.5662 -1.4023 H 1 <0> 0.0756 20 C13 -4.5109 -6.1761 -2.8994 C.3 1 <0> -0.0577 21 H6 -4.2392 -7.0992 -3.4115 H 1 <0> 0.0847 22 C14 -5.7528 -6.4112 -2.0951 C.2 1 <0> -0.1295 23 C15 -5.9552 -5.9250 -0.8877 C.2 1 <0> -0.1306 24 C16 -4.7914 -5.0918 -3.9418 C.3 1 <0> -0.1500 25 C17 -2.1851 -5.2526 -2.8998 C.3 1 <0> -0.1223 26 C18 -1.6707 -6.4195 -3.7451 C.3 1 <0> -0.1508 27 C19 -0.5145 -5.9409 -4.6254 C.3 1 <0> 0.1123 28 H7 0.2535 -5.4852 -4.0004 H 1 <0> 0.0949 29 C20 0.0810 -7.1326 -5.3777 C.3 1 <0> -0.1867 30 C21 1.3138 -6.6770 -6.1609 C.3 1 <0> 0.1370 31 H8 2.0179 -6.1956 -5.4823 H 1 <0> 0.0921 32 C22 1.9813 -7.8899 -6.8122 C.3 1 <0> -0.2192 33 C23 3.2617 -7.4601 -7.4806 C.2 1 <0> 0.4904 34 O3 3.6083 -6.2919 -7.4397 O.co2 1 <0> -0.6809 35 O4 3.9511 -8.2805 -8.0621 O.co2 1 <0> -0.7138 36 O5 0.9187 -5.7497 -7.1738 O.3 1 <0> -0.5278 37 O6 -0.9977 -4.9780 -5.5643 O.3 1 <0> -0.5413 38 O7 -3.8186 -4.4920 3.1309 O.3 1 <0> -0.5613 39 H9 0.3679 2.3581 -0.5852 H 1 <0> 0.0607 40 H10 -1.1382 2.1461 -1.5097 H 1 <0> 0.0569 41 H11 -1.1964 2.3036 0.2623 H 1 <0> 0.0577 42 H12 0.0745 -0.0044 -1.2788 H 1 <0> 0.0758 43 H13 0.0164 0.1531 0.4932 H 1 <0> 0.0710 44 H14 -3.6416 -0.2316 0.8266 H 1 <0> 0.0673 45 H15 -2.1028 -0.0923 1.7103 H 1 <0> 0.0604 46 H16 -2.7413 1.3038 0.8097 H 1 <0> 0.0743 47 H17 -2.3765 -5.4726 1.0781 H 1 <0> 0.0892 48 H18 -1.7523 -3.8732 1.5576 H 1 <0> 0.0796 49 H19 -5.8154 -5.2457 1.6225 H 1 <0> 0.1173 50 H20 -6.5321 -7.0166 -2.5339 H 1 <0> 0.1079 51 H21 -6.8827 -6.1258 -0.3720 H 1 <0> 0.1180 52 H22 -3.9046 -4.9418 -4.5577 H 1 <0> 0.0717 53 H23 -5.6241 -5.4016 -4.5732 H 1 <0> 0.0552 54 H24 -5.0452 -4.1596 -3.4371 H 1 <0> 0.0562 55 H25 -2.5339 -4.4549 -3.5556 H 1 <0> 0.0800 56 H26 -1.3791 -4.8779 -2.2689 H 1 <0> 0.0673 57 H27 -1.3219 -7.2172 -3.0893 H 1 <0> 0.0690 58 H28 -2.4768 -6.7942 -4.3760 H 1 <0> 0.0664 59 H29 0.3685 -7.9054 -4.6649 H 1 <0> 0.0727 60 H30 -0.6607 -7.5335 -6.0686 H 1 <0> 0.0614 61 H31 2.2024 -8.6363 -6.0492 H 1 <0> 0.0606 62 H32 1.3094 -8.3186 -7.5559 H 1 <0> 0.0557 63 H33 0.2911 -6.1109 -7.8146 H 1 <0> 0.3491 64 H34 -1.6852 -5.3152 -6.1548 H 1 <0> 0.3622 65 H35 -4.6275 -4.3251 3.6340 H 1 <0> 0.3782 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 42 1 7 2 43 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 44 1 12 5 45 1 13 5 46 1 14 6 7 2 15 6 8 1 16 8 9 1 17 9 10 1 18 9 16 1 19 9 11 1 20 11 12 1 21 11 47 1 22 11 48 1 23 12 13 1 24 12 14 1 25 12 38 1 26 14 15 2 27 14 49 1 28 15 23 1 29 15 16 1 30 16 17 1 31 16 18 1 32 18 19 1 33 18 20 1 34 18 25 1 35 20 21 1 36 20 22 1 37 20 24 1 38 22 23 2 39 22 50 1 40 23 51 1 41 24 52 1 42 24 53 1 43 24 54 1 44 25 26 1 45 25 55 1 46 25 56 1 47 26 27 1 48 26 57 1 49 26 58 1 50 27 28 1 51 27 29 1 52 27 37 1 53 29 30 1 54 29 59 1 55 29 60 1 56 30 31 1 57 30 32 1 58 30 36 1 59 32 33 1 60 32 61 1 61 32 62 1 62 33 34 2 63 33 35 1 64 36 63 1 65 37 64 1 66 38 65 1 @MOLECULE ZINC00057537 33 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3704 1.4639 0.0440 C.3 1 <0> -0.0803 2 C2 -0.1508 -0.0268 0.0184 C.2 1 <0> -0.1084 3 C3 -0.1780 -0.8508 -1.1094 C.2 1 <0> -0.2044 4 C4 0.0662 -2.1210 -0.7031 C.2 1 <0> 0.1149 5 N1 0.2461 -2.1254 0.6402 N.pl3 1 <0> -0.4142 6 C5 0.1213 -0.8354 1.1051 C.2 1 <0> -0.1036 7 C6 0.2499 -0.4003 2.4978 C.2 1 <0> 0.4891 8 O1 -0.7388 -0.3165 3.2030 O.2 1 <0> -0.4428 9 C7 1.5803 -0.0631 3.0471 C.ar 1 <0> -0.1596 10 C8 2.6996 -0.0461 2.2122 C.ar 1 <0> -0.0391 11 C9 3.9378 0.2697 2.7303 C.ar 1 <0> -0.1221 12 C10 4.0728 0.5692 4.0760 C.ar 1 <0> -0.0056 13 C11 2.9662 0.5541 4.9092 C.ar 1 <0> -0.1294 14 C12 1.7218 0.2454 4.4017 C.ar 1 <0> -0.0519 15 Cl1 5.6352 0.9647 4.7211 Cl 1 <0> -0.0675 16 C13 0.5320 -3.3053 1.4602 C.3 1 <0> 0.0717 17 C14 0.1276 -3.3311 -1.5992 C.3 1 <0> -0.1338 18 C15 1.5122 -3.4556 -2.1809 C.2 1 <0> 0.4975 19 O2 2.3697 -2.6376 -1.8943 O.co2 1 <0> -0.6817 20 O3 1.7750 -4.3744 -2.9381 O.co2 1 <0> -0.7008 21 H1 0.5922 1.9737 0.0039 H 1 <0> 0.0615 22 H2 -0.9729 1.7572 -0.8157 H 1 <0> 0.0650 23 H3 -0.8893 1.7390 0.9622 H 1 <0> 0.0527 24 H4 -0.3617 -0.5325 -2.1249 H 1 <0> 0.1334 25 H5 2.5957 -0.2802 1.1630 H 1 <0> 0.1516 26 H6 4.8042 0.2831 2.0856 H 1 <0> 0.1421 27 H7 3.0776 0.7885 5.9575 H 1 <0> 0.1384 28 H8 0.8590 0.2383 5.0513 H 1 <0> 0.1418 29 H9 1.6106 -3.4469 1.5294 H 1 <0> 0.0763 30 H10 0.1195 -3.1623 2.4589 H 1 <0> 0.0730 31 H11 0.0788 -4.1845 1.0023 H 1 <0> 0.0869 32 H12 -0.1048 -4.2245 -1.0198 H 1 <0> 0.0653 33 H13 -0.5971 -3.2227 -2.4062 H 1 <0> 0.0844 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 6 2 6 2 3 1 7 3 4 2 8 3 24 1 9 4 5 1 10 4 17 1 11 5 6 1 12 5 16 1 13 6 7 1 14 7 8 2 15 7 9 1 16 9 14 ar 17 9 10 ar 18 10 11 ar 19 10 25 1 20 11 12 ar 21 11 26 1 22 12 13 ar 23 12 15 1 24 13 14 ar 25 13 27 1 26 14 28 1 27 16 29 1 28 16 30 1 29 16 31 1 30 17 18 1 31 17 32 1 32 17 33 1 33 18 19 2 34 18 20 1 @MOLECULE ZINC03831357 65 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5963 1.8280 -0.6711 C.3 1 <0> -0.1527 2 C2 -0.4679 0.3103 -0.5262 C.3 1 <0> -0.1132 3 C3 -1.8622 -0.3190 -0.4969 C.3 1 <0> -0.0812 4 H1 -2.4534 0.1445 0.2929 H 1 <0> 0.1062 5 C4 -2.5500 -0.0978 -1.8455 C.3 1 <0> -0.1481 6 C5 -1.7406 -1.7974 -0.2314 C.2 1 <0> 0.4607 7 O1 -0.6506 -2.2966 -0.0812 O.2 1 <0> -0.4970 8 O2 -2.8432 -2.5597 -0.1620 O.3 1 <0> -0.3465 9 C6 -2.6536 -3.9531 0.0925 C.3 1 <0> 0.0920 10 H2 -1.6939 -4.2613 -0.3222 H 1 <0> 0.1070 11 C7 -2.6395 -4.1846 1.6020 C.3 1 <0> -0.1261 12 C8 -4.0071 -3.7749 2.1667 C.3 1 <0> 0.1398 13 H3 -4.2127 -2.7336 1.9186 H 1 <0> 0.0724 14 C9 -5.0467 -4.6656 1.5361 C.2 1 <0> -0.1843 15 C10 -4.9014 -5.1059 0.3002 C.2 1 <0> -0.0667 16 C11 -3.7544 -4.7303 -0.5876 C.3 1 <0> -0.0506 17 H4 -4.1546 -4.1000 -1.3818 H 1 <0> 0.0973 18 C12 -3.2347 -6.0045 -1.2562 C.3 1 <0> -0.0702 19 H5 -2.9439 -6.7258 -0.4924 H 1 <0> 0.0755 20 C13 -4.3508 -6.5940 -2.1204 C.3 1 <0> -0.0577 21 H6 -4.0522 -7.5864 -2.4581 H 1 <0> 0.0847 22 C14 -5.6398 -6.7025 -1.3645 C.2 1 <0> -0.1295 23 C15 -5.9127 -6.0275 -0.2668 C.2 1 <0> -0.1305 24 C16 -4.5640 -5.6957 -3.3405 C.3 1 <0> -0.1499 25 C17 -2.0258 -5.6685 -2.1317 C.3 1 <0> -0.1221 26 C18 -1.4658 -6.9544 -2.7432 C.3 1 <0> -0.1509 27 C19 -0.2569 -6.6183 -3.6187 C.3 1 <0> 0.1124 28 H7 0.4738 -6.0623 -3.0314 H 1 <0> 0.0948 29 C20 0.3783 -7.9130 -4.1297 C.3 1 <0> -0.1868 30 C21 1.6578 -7.5835 -4.9013 C.3 1 <0> 0.1370 31 H8 2.3215 -6.9937 -4.2691 H 1 <0> 0.0921 32 C22 2.3587 -8.8821 -5.3050 C.3 1 <0> -0.2192 33 C23 3.6787 -8.5590 -5.9564 C.2 1 <0> 0.4904 34 O3 4.0266 -7.3976 -6.0857 O.co2 1 <0> -0.6809 35 O4 4.3988 -9.4589 -6.3540 O.co2 1 <0> -0.7138 36 O5 1.3278 -6.8359 -6.0736 O.3 1 <0> -0.5278 37 O6 -0.6791 -5.8243 -4.7293 O.3 1 <0> -0.5412 38 O7 -4.0167 -3.9459 3.5855 O.3 1 <0> -0.5614 39 H9 0.3971 2.2763 -0.6920 H 1 <0> 0.0606 40 H10 -1.1199 2.0615 -1.5981 H 1 <0> 0.0595 41 H11 -1.1575 2.2274 0.1737 H 1 <0> 0.0547 42 H12 0.0933 -0.0891 -1.3710 H 1 <0> 0.0746 43 H13 0.0557 0.0768 0.4008 H 1 <0> 0.0724 44 H14 -2.6380 0.9715 -2.0375 H 1 <0> 0.0740 45 H15 -1.9587 -0.5613 -2.6353 H 1 <0> 0.0642 46 H16 -3.5433 -0.5461 -1.8246 H 1 <0> 0.0680 47 H17 -2.4572 -5.2389 1.8101 H 1 <0> 0.0894 48 H18 -1.8571 -3.5789 2.0591 H 1 <0> 0.0796 49 H19 -5.9218 -4.9476 2.1029 H 1 <0> 0.1173 50 H20 -6.3934 -7.3761 -1.7448 H 1 <0> 0.1079 51 H21 -6.8703 -6.1473 0.2181 H 1 <0> 0.1179 52 H22 -3.6413 -5.6425 -3.9182 H 1 <0> 0.0717 53 H23 -5.3584 -6.1093 -3.9618 H 1 <0> 0.0551 54 H24 -4.8444 -4.6953 -3.0106 H 1 <0> 0.0562 55 H25 -2.3315 -4.9904 -2.9285 H 1 <0> 0.0800 56 H26 -1.2579 -5.1911 -1.5231 H 1 <0> 0.0673 57 H27 -1.1601 -7.6324 -1.9464 H 1 <0> 0.0689 58 H28 -2.2338 -7.4317 -3.3518 H 1 <0> 0.0664 59 H29 0.6196 -8.5576 -3.2845 H 1 <0> 0.0726 60 H30 -0.3219 -8.4257 -4.7893 H 1 <0> 0.0614 61 H31 2.5308 -9.4928 -4.4187 H 1 <0> 0.0606 62 H32 1.7313 -9.4304 -6.0078 H 1 <0> 0.0558 63 H33 0.7386 -7.3006 -6.6835 H 1 <0> 0.3491 64 H34 -1.3311 -6.2573 -5.2971 H 1 <0> 0.3622 65 H35 -4.8537 -3.7043 4.0051 H 1 <0> 0.3783 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 42 1 7 2 43 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 44 1 12 5 45 1 13 5 46 1 14 6 7 2 15 6 8 1 16 8 9 1 17 9 10 1 18 9 16 1 19 9 11 1 20 11 12 1 21 11 47 1 22 11 48 1 23 12 13 1 24 12 14 1 25 12 38 1 26 14 15 2 27 14 49 1 28 15 23 1 29 15 16 1 30 16 17 1 31 16 18 1 32 18 19 1 33 18 20 1 34 18 25 1 35 20 21 1 36 20 22 1 37 20 24 1 38 22 23 2 39 22 50 1 40 23 51 1 41 24 52 1 42 24 53 1 43 24 54 1 44 25 26 1 45 25 55 1 46 25 56 1 47 26 27 1 48 26 57 1 49 26 58 1 50 27 28 1 51 27 29 1 52 27 37 1 53 29 30 1 54 29 59 1 55 29 60 1 56 30 31 1 57 30 32 1 58 30 36 1 59 32 33 1 60 32 61 1 61 32 62 1 62 33 34 2 63 33 35 1 64 36 63 1 65 37 64 1 66 38 65 1 @MOLECULE ZINC00057534 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1195 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0615 3 C3 0.0057 -0.6886 -1.1989 C.ar 1 <0> -0.1151 4 C4 0.0245 -2.0709 -1.2065 C.ar 1 <0> -0.0313 5 C5 0.0400 -2.7685 -0.0132 C.ar 1 <0> -0.1210 6 C6 0.0373 -2.0839 1.1877 C.ar 1 <0> -0.0613 7 C7 0.0229 -0.7016 1.1953 C.ar 1 <0> -0.1315 8 C8 0.0251 0.0448 2.5045 C.3 1 <0> -0.0675 9 C9 -1.3947 0.2743 2.9543 C.cat 1 <0> 0.5217 10 N1 -2.0786 1.3407 2.6117 N.pl3 1 <0> -0.6330 11 C10 -3.4228 1.2677 3.2067 C.3 1 <0> 0.0556 12 C11 -3.3948 -0.0688 3.9769 C.3 1 <0> 0.0556 13 N2 -2.0402 -0.5802 3.7129 N.pl3 1 <0> -0.6331 14 C12 0.0537 -2.8444 2.4886 C.3 1 <0> -0.1196 15 C13 0.0274 -2.8172 -2.5157 C.3 1 <0> -0.0361 16 C14 1.2671 -2.4263 -3.3228 C.3 1 <0> -0.1420 17 C15 0.0494 -4.3228 -2.2444 C.3 1 <0> -0.1487 18 C16 -1.2311 -2.4602 -3.3091 C.3 1 <0> -0.1407 19 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0888 20 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0819 21 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0426 22 H4 -0.0064 -0.1436 -2.1312 H 1 <0> 0.1313 23 H5 0.0540 -3.8484 -0.0191 H 1 <0> 0.1370 24 H6 0.5541 -0.5413 3.2560 H 1 <0> 0.1324 25 H7 0.5248 1.0048 2.3745 H 1 <0> 0.1325 26 H8 -3.5873 2.1017 3.8891 H 1 <0> 0.1277 27 H9 -4.1870 1.2483 2.4298 H 1 <0> 0.1262 28 H10 -3.5454 0.0983 5.0434 H 1 <0> 0.1280 29 H11 -4.1451 -0.7550 3.5841 H 1 <0> 0.1259 30 H12 -1.6805 -1.4163 4.0484 H 1 <0> 0.4563 31 H13 1.0852 -3.0145 2.7971 H 1 <0> 0.0889 32 H14 -0.4637 -2.2661 3.2541 H 1 <0> 0.0424 33 H15 -0.4485 -3.8026 2.3557 H 1 <0> 0.0820 34 H16 2.1637 -2.6806 -2.7576 H 1 <0> 0.0588 35 H17 1.2692 -2.9661 -4.2697 H 1 <0> 0.0662 36 H18 1.2515 -1.3537 -3.5161 H 1 <0> 0.0583 37 H19 -0.8337 -4.6013 -1.6694 H 1 <0> 0.0588 38 H20 0.0516 -4.8626 -3.1914 H 1 <0> 0.0659 39 H21 0.9460 -4.5771 -1.6792 H 1 <0> 0.0608 40 H22 -1.2468 -1.3876 -3.5024 H 1 <0> 0.0577 41 H23 -1.2290 -3.0000 -4.2561 H 1 <0> 0.0664 42 H24 -2.1143 -2.7387 -2.7341 H 1 <0> 0.0561 43 H25 -1.7498 2.0634 2.0546 H 1 <0> 0.4563 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 22 1 9 4 5 ar 10 4 15 1 11 5 6 ar 12 5 23 1 13 6 7 ar 14 6 14 1 15 7 8 1 16 8 9 1 17 8 24 1 18 8 25 1 19 9 13 1 20 9 10 2 21 10 11 1 22 10 43 1 23 11 12 1 24 11 26 1 25 11 27 1 26 12 13 1 27 12 28 1 28 12 29 1 29 13 30 1 30 14 31 1 31 14 32 1 32 14 33 1 33 15 16 1 34 15 17 1 35 15 18 1 36 16 34 1 37 16 35 1 38 16 36 1 39 17 37 1 40 17 38 1 41 17 39 1 42 18 40 1 43 18 41 1 44 18 42 1 @MOLECULE ZINC00057533 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5436 1.7669 0.1592 C.3 1 <0> -0.1757 2 C2 -0.3285 0.2683 -0.0614 C.3 1 <0> 0.0958 3 N1 -1.6125 -0.4296 0.0409 N.am 1 <0> -0.5993 4 C3 -2.4379 -0.6241 -1.1537 C.3 1 <0> 0.1534 5 C4 -2.0683 -1.9280 -1.8128 C.ar 1 <0> -0.0604 6 C5 -1.0723 -1.9791 -2.7760 C.ar 1 <0> -0.1601 7 C6 -0.7606 -3.1929 -3.3587 C.ar 1 <0> 0.0950 8 N2 -1.3984 -4.2927 -3.0086 N.ar 1 <0> -0.4836 9 C7 -2.3507 -4.2816 -2.0965 C.ar 1 <0> 0.0952 10 C8 -2.7123 -3.1059 -1.4663 C.ar 1 <0> -0.1472 11 C9 -2.0345 -0.8928 1.2342 C.2 1 <0> 0.5339 12 O1 -3.0514 -1.5500 1.3044 O.2 1 <0> -0.5304 13 C10 -1.2428 -0.5940 2.4812 C.3 1 <0> -0.0665 14 H1 -0.6548 0.3113 2.3301 H 1 <0> 0.1069 15 C11 -0.3065 -1.7656 2.7839 C.3 1 <0> 0.0907 16 O2 0.6513 -1.8941 1.7312 O.3 1 <0> -0.5705 17 C12 -2.1862 -0.3928 3.6390 C.ar 1 <0> -0.0854 18 C13 -3.0349 -1.4136 4.0245 C.ar 1 <0> -0.0821 19 C14 -3.9003 -1.2291 5.0866 C.ar 1 <0> -0.1233 20 C15 -3.9166 -0.0239 5.7634 C.ar 1 <0> -0.1129 21 C16 -3.0673 0.9966 5.3785 C.ar 1 <0> -0.1241 22 C17 -2.1989 0.8106 4.3192 C.ar 1 <0> -0.1075 23 H2 0.4118 2.2862 0.0831 H 1 <0> 0.0703 24 H3 -1.2273 2.1512 -0.5977 H 1 <0> 0.0587 25 H4 -0.9684 1.9311 1.1495 H 1 <0> 0.0568 26 H5 0.0963 0.1041 -1.0518 H 1 <0> 0.0776 27 H6 0.3553 -0.1160 0.6955 H 1 <0> 0.1039 28 H7 -3.4898 -0.6462 -0.8690 H 1 <0> 0.0950 29 H8 -2.2673 0.1965 -1.8507 H 1 <0> 0.0900 30 H9 -0.5469 -1.0816 -3.0675 H 1 <0> 0.1318 31 H10 0.0139 -3.2412 -4.1098 H 1 <0> 0.1549 32 H11 -2.8511 -5.2026 -1.8360 H 1 <0> 0.1547 33 H12 -3.4896 -3.1041 -0.7165 H 1 <0> 0.1394 34 H13 0.2109 -1.5833 3.7257 H 1 <0> 0.0628 35 H14 -0.8876 -2.6846 2.8605 H 1 <0> 0.0561 36 H15 1.2790 -2.6189 1.8569 H 1 <0> 0.3860 37 H16 -3.0221 -2.3552 3.4957 H 1 <0> 0.1285 38 H17 -4.5638 -2.0264 5.3873 H 1 <0> 0.1236 39 H18 -4.5932 0.1205 6.5927 H 1 <0> 0.1227 40 H19 -3.0803 1.9383 5.9072 H 1 <0> 0.1240 41 H20 -1.5327 1.6065 4.0209 H 1 <0> 0.1215 @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 11 am 10 4 5 1 11 4 28 1 12 4 29 1 13 5 10 ar 14 5 6 ar 15 6 7 ar 16 6 30 1 17 7 8 ar 18 7 31 1 19 8 9 ar 20 9 10 ar 21 9 32 1 22 10 33 1 23 11 12 2 24 11 13 1 25 13 14 1 26 13 15 1 27 13 17 1 28 15 16 1 29 15 34 1 30 15 35 1 31 16 36 1 32 17 22 ar 33 17 18 ar 34 18 19 ar 35 18 37 1 36 19 20 ar 37 19 38 1 38 20 21 ar 39 20 39 1 40 21 22 ar 41 21 40 1 42 22 41 1 @MOLECULE ZINC00057532 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1708 0.9852 -0.6788 C.3 1 <0> -0.1790 2 C2 -0.3307 -0.4296 -0.1186 C.3 1 <0> 0.0948 3 N1 -1.7370 -0.6658 0.2171 N.am 1 <0> -0.6076 4 C3 -2.6968 -0.9961 -0.8393 C.3 1 <0> 0.1543 5 C4 -2.7503 -2.4913 -1.0198 C.ar 1 <0> -0.0658 6 C5 -1.9019 -3.1294 -1.9116 C.ar 1 <0> -0.1622 7 C6 -1.9798 -4.5022 -2.0505 C.ar 1 <0> 0.0954 8 N2 -2.8478 -5.2031 -1.3474 N.ar 1 <0> -0.4823 9 C7 -3.6699 -4.6300 -0.4903 C.ar 1 <0> 0.0973 10 C8 -3.6453 -3.2622 -0.2937 C.ar 1 <0> -0.1478 11 C9 -2.1478 -0.5793 1.4978 C.2 1 <0> 0.5246 12 O1 -3.3028 -0.8166 1.7815 O.2 1 <0> -0.5136 13 C10 -1.1719 -0.1876 2.5773 C.3 1 <0> -0.0666 14 H1 -0.2767 -0.8045 2.4990 H 1 <0> 0.1079 15 C11 -0.7925 1.2853 2.4119 C.3 1 <0> 0.0773 16 O2 0.1081 1.6652 3.4543 O.3 1 <0> -0.5615 17 C12 -1.8076 -0.3939 3.9280 C.ar 1 <0> -0.0623 18 C13 -2.9666 0.2837 4.2572 C.ar 1 <0> -0.0821 19 C14 -3.5497 0.0945 5.4962 C.ar 1 <0> -0.1230 20 C15 -2.9740 -0.7727 6.4058 C.ar 1 <0> -0.1174 21 C16 -1.8155 -1.4511 6.0763 C.ar 1 <0> -0.1230 22 C17 -1.2348 -1.2651 4.8357 C.ar 1 <0> -0.1052 23 H2 0.8606 1.3131 -0.5486 H 1 <0> 0.0727 24 H3 -0.4213 0.9864 -1.7396 H 1 <0> 0.0636 25 H4 -0.8376 1.6640 -0.1472 H 1 <0> 0.0660 26 H5 -0.0088 -1.1548 -0.8660 H 1 <0> 0.0816 27 H6 0.2798 -0.5365 0.7780 H 1 <0> 0.0871 28 H7 -3.6843 -0.6281 -0.5610 H 1 <0> 0.0981 29 H8 -2.3846 -0.5284 -1.7731 H 1 <0> 0.0927 30 H9 -1.1894 -2.5608 -2.4907 H 1 <0> 0.1329 31 H10 -1.3224 -5.0068 -2.7431 H 1 <0> 0.1559 32 H11 -4.3676 -5.2370 0.0676 H 1 <0> 0.1563 33 H12 -4.3177 -2.7992 0.4134 H 1 <0> 0.1406 34 H13 -0.3107 1.4300 1.4449 H 1 <0> 0.0682 35 H14 -1.6908 1.9002 2.4658 H 1 <0> 0.0516 36 H15 0.3916 2.5887 3.4120 H 1 <0> 0.3839 37 H16 -3.4164 0.9613 3.5466 H 1 <0> 0.1161 38 H17 -4.4548 0.6245 5.7537 H 1 <0> 0.1206 39 H18 -3.4292 -0.9200 7.3741 H 1 <0> 0.1206 40 H19 -1.3655 -2.1283 6.7871 H 1 <0> 0.1215 41 H20 -0.3317 -1.7978 4.5768 H 1 <0> 0.1177 @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 11 am 10 4 5 1 11 4 28 1 12 4 29 1 13 5 10 ar 14 5 6 ar 15 6 7 ar 16 6 30 1 17 7 8 ar 18 7 31 1 19 8 9 ar 20 9 10 ar 21 9 32 1 22 10 33 1 23 11 12 2 24 11 13 1 25 13 14 1 26 13 15 1 27 13 17 1 28 15 16 1 29 15 34 1 30 15 35 1 31 16 36 1 32 17 22 ar 33 17 18 ar 34 18 19 ar 35 18 37 1 36 19 20 ar 37 19 38 1 38 20 21 ar 39 20 39 1 40 21 22 ar 41 21 40 1 42 22 41 1 @MOLECULE ZINC03831356 65 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8273 0.9795 -2.3500 C.3 1 <0> -0.1573 2 C2 -2.8268 -0.5489 -2.2795 C.3 1 <0> -0.1083 3 C3 -2.4527 -0.9941 -0.8644 C.3 1 <0> -0.0959 4 H1 -3.1261 -0.5261 -0.1463 H 1 <0> 0.1132 5 C4 -1.0128 -0.5746 -0.5617 C.3 1 <0> -0.1481 6 C5 -2.5714 -2.4929 -0.7614 C.2 1 <0> 0.4722 7 O1 -2.8272 -3.1476 -1.7442 O.2 1 <0> -0.4846 8 O2 -2.3929 -3.1006 0.4221 O.3 1 <0> -0.3259 9 C6 -2.3820 -4.5295 0.4225 C.3 1 <0> 0.1061 10 H2 -1.6601 -4.8778 1.1612 H 1 <0> 0.1011 11 C7 -1.9566 -5.0232 -0.9587 C.3 1 <0> -0.1921 12 C8 -1.9773 -6.5584 -0.9509 C.3 1 <0> 0.1390 13 H3 -1.3196 -6.9330 -0.1666 H 1 <0> 0.0587 14 C9 -3.3947 -6.9944 -0.6811 C.2 1 <0> -0.1855 15 C10 -4.1874 -6.2781 0.0942 C.2 1 <0> -0.0656 16 C11 -3.7540 -5.0305 0.8032 C.3 1 <0> -0.0665 17 H4 -3.7333 -5.2570 1.8692 H 1 <0> 0.0871 18 C12 -4.8351 -3.9672 0.5999 C.3 1 <0> -0.0698 19 H5 -4.9884 -3.8008 -0.4664 H 1 <0> 0.0704 20 C13 -6.1356 -4.4637 1.2341 C.3 1 <0> -0.0593 21 H6 -6.9490 -3.7986 0.9439 H 1 <0> 0.0827 22 C14 -6.4673 -5.8589 0.8007 C.2 1 <0> -0.1293 23 C15 -5.5922 -6.7047 0.2895 C.2 1 <0> -0.1323 24 C16 -5.9896 -4.4375 2.7569 C.3 1 <0> -0.1537 25 C17 -4.4012 -2.6600 1.2662 C.3 1 <0> -0.1236 26 C18 -5.6279 -1.7770 1.5037 C.3 1 <0> -0.1723 27 C19 -5.1826 -0.4264 2.0681 C.3 1 <0> 0.1156 28 H7 -4.4987 0.0525 1.3673 H 1 <0> 0.0903 29 C20 -6.4066 0.4673 2.2778 C.3 1 <0> -0.1882 30 C21 -5.9518 1.8585 2.7235 C.3 1 <0> 0.1384 31 H8 -5.2411 2.2577 1.9998 H 1 <0> 0.0915 32 C22 -7.1645 2.7871 2.8128 C.3 1 <0> -0.2197 33 C23 -6.7036 4.1860 3.1319 C.2 1 <0> 0.4904 34 O3 -5.5154 4.4187 3.2746 O.co2 1 <0> -0.6809 35 O4 -7.5190 5.0851 3.2473 O.co2 1 <0> -0.7137 36 O5 -5.3263 1.7674 4.0050 O.3 1 <0> -0.5276 37 O6 -4.5199 -0.6277 3.3180 O.3 1 <0> -0.5392 38 O7 -1.5493 -7.0553 -2.2205 O.3 1 <0> -0.5569 39 H9 -3.0938 1.2967 -3.3582 H 1 <0> 0.0596 40 H10 -3.5537 1.3757 -1.6404 H 1 <0> 0.0616 41 H11 -1.8346 1.3549 -2.1015 H 1 <0> 0.0604 42 H12 -3.8195 -0.9243 -2.5280 H 1 <0> 0.0707 43 H13 -2.1004 -0.9451 -2.9891 H 1 <0> 0.0705 44 H14 -0.7749 -0.8138 0.4748 H 1 <0> 0.0711 45 H15 -0.3317 -1.1095 -1.2236 H 1 <0> 0.0582 46 H16 -0.9060 0.4985 -0.7206 H 1 <0> 0.0790 47 H17 -2.6509 -4.6504 -1.7118 H 1 <0> 0.1677 48 H18 -0.9494 -4.6706 -1.1805 H 1 <0> 0.0699 49 H19 -3.7666 -7.9044 -1.1282 H 1 <0> 0.1159 50 H20 -7.4870 -6.1953 0.9171 H 1 <0> 0.1065 51 H21 -5.9005 -7.7015 0.0107 H 1 <0> 0.1173 52 H22 -5.7867 -3.4181 3.0850 H 1 <0> 0.0773 53 H23 -6.9128 -4.7902 3.2165 H 1 <0> 0.0530 54 H24 -5.1651 -5.0857 3.0540 H 1 <0> 0.0552 55 H25 -3.9219 -2.8801 2.2201 H 1 <0> 0.0763 56 H26 -3.6976 -2.1378 0.6180 H 1 <0> 0.0940 57 H27 -6.1518 -1.6217 0.5605 H 1 <0> 0.0642 58 H28 -6.2952 -2.2653 2.2138 H 1 <0> 0.0754 59 H29 -6.9616 0.5485 1.3432 H 1 <0> 0.0716 60 H30 -7.0475 0.0317 3.0443 H 1 <0> 0.0611 61 H31 -7.6931 2.7873 1.8595 H 1 <0> 0.0601 62 H32 -7.8333 2.4368 3.5990 H 1 <0> 0.0554 63 H33 -5.9017 1.4191 4.6997 H 1 <0> 0.3494 64 H34 -5.0702 -1.0508 3.9913 H 1 <0> 0.3621 65 H35 -1.5395 -8.0203 -2.2822 H 1 <0> 0.3761 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 42 1 7 2 43 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 44 1 12 5 45 1 13 5 46 1 14 6 7 2 15 6 8 1 16 8 9 1 17 9 10 1 18 9 16 1 19 9 11 1 20 11 12 1 21 11 47 1 22 11 48 1 23 12 13 1 24 12 14 1 25 12 38 1 26 14 15 2 27 14 49 1 28 15 23 1 29 15 16 1 30 16 17 1 31 16 18 1 32 18 19 1 33 18 20 1 34 18 25 1 35 20 21 1 36 20 22 1 37 20 24 1 38 22 23 2 39 22 50 1 40 23 51 1 41 24 52 1 42 24 53 1 43 24 54 1 44 25 26 1 45 25 55 1 46 25 56 1 47 26 27 1 48 26 57 1 49 26 58 1 50 27 28 1 51 27 29 1 52 27 37 1 53 29 30 1 54 29 59 1 55 29 60 1 56 30 31 1 57 30 32 1 58 30 36 1 59 32 33 1 60 32 61 1 61 32 62 1 62 33 34 2 63 33 35 1 64 36 63 1 65 37 64 1 66 38 65 1 @MOLECULE ZINC00057524 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0489 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.3839 3 C2 0.7126 -0.4907 1.1921 C.3 1 <0> -0.0602 4 C3 -1.3761 -0.5125 0.0124 C.3 1 <0> -0.0388 5 C4 -1.3584 -2.0365 -0.1216 C.3 1 <0> 0.0888 6 N2 -2.7328 -2.5436 -0.1112 N.pl3 1 <0> -0.5882 7 C5 -3.4704 -2.6866 -1.3689 C.3 1 <0> 0.1396 8 C6 -3.2346 -4.0629 -1.9358 C.ar 1 <0> -0.1472 9 C7 -2.1742 -4.2844 -2.7946 C.ar 1 <0> -0.0973 10 C8 -1.9580 -5.5468 -3.3146 C.ar 1 <0> -0.1069 11 C9 -2.8018 -6.5879 -2.9755 C.ar 1 <0> -0.0900 12 C10 -3.8617 -6.3666 -2.1160 C.ar 1 <0> -0.1056 13 C11 -4.0754 -5.1051 -1.5926 C.ar 1 <0> -0.1142 14 C12 -3.3371 -2.8891 1.0919 C.ar 1 <0> 0.4376 15 C13 -2.6330 -2.7454 2.2834 C.ar 1 <0> -0.2082 16 C14 -3.2463 -3.0929 3.4732 C.ar 1 <0> 0.0475 17 C15 -4.5484 -3.5743 3.4318 C.ar 1 <0> -0.1584 18 C16 -5.1876 -3.6911 2.2141 C.ar 1 <0> 0.1584 19 N3 -4.5795 -3.3467 1.0946 N.ar 1 <0> -0.4979 20 H1 1.0047 1.8421 0.0024 H 1 <0> 0.1339 21 H2 -0.5450 1.8259 -0.8730 H 1 <0> 0.1275 22 H3 -0.5280 1.8163 0.9069 H 1 <0> 0.1253 23 H4 0.7273 -1.5806 1.1861 H 1 <0> 0.1222 24 H5 1.7352 -0.1134 1.1844 H 1 <0> 0.1366 25 H6 0.2024 -0.1392 2.0889 H 1 <0> 0.1269 26 H7 -1.8584 -0.2358 0.9500 H 1 <0> 0.1363 27 H8 -1.9290 -0.0808 -0.8218 H 1 <0> 0.1421 28 H9 -0.8762 -2.3132 -1.0592 H 1 <0> 0.1252 29 H10 -0.8055 -2.4683 0.7126 H 1 <0> 0.1155 30 H11 -4.5354 -2.5477 -1.1834 H 1 <0> 0.0940 31 H12 -3.1246 -1.9366 -2.0802 H 1 <0> 0.1220 32 H13 -1.5149 -3.4710 -3.0595 H 1 <0> 0.1239 33 H14 -1.1299 -5.7197 -3.9860 H 1 <0> 0.1360 34 H15 -2.6333 -7.5740 -3.3823 H 1 <0> 0.1376 35 H16 -4.5211 -7.1799 -1.8514 H 1 <0> 0.1351 36 H17 -4.9012 -4.9331 -0.9182 H 1 <0> 0.1059 37 H18 -1.6210 -2.3681 2.2790 H 1 <0> 0.1711 38 H19 -2.7244 -2.9926 4.4134 H 1 <0> 0.1801 39 H20 -5.0555 -3.8548 4.3431 H 1 <0> 0.1890 40 H21 -6.2001 -4.0653 2.1773 H 1 <0> 0.2143 41 H22 -5.0529 -3.4350 0.2526 H 1 <0> 0.4408 42 H23 0.4744 -0.3295 -0.8281 H 1 <0> 0.4323 @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 42 1 8 3 23 1 9 3 24 1 10 3 25 1 11 4 5 1 12 4 26 1 13 4 27 1 14 5 6 1 15 5 28 1 16 5 29 1 17 6 7 1 18 6 14 1 19 7 8 1 20 7 30 1 21 7 31 1 22 8 13 ar 23 8 9 ar 24 9 10 ar 25 9 32 1 26 10 11 ar 27 10 33 1 28 11 12 ar 29 11 34 1 30 12 13 ar 31 12 35 1 32 13 36 1 33 14 19 ar 34 14 15 ar 35 15 16 ar 36 15 37 1 37 16 17 ar 38 16 38 1 39 17 18 ar 40 17 39 1 41 18 19 ar 42 18 40 1 43 19 41 1 @MOLECULE ZINC03831355 65 66 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7752 0.7294 1.6264 C.3 1 <0> -0.1566 2 C2 0.5292 -0.7671 1.8289 C.3 1 <0> -0.1068 3 C3 -0.8407 -1.1405 1.2588 C.3 1 <0> -0.0886 4 H1 -1.6063 -0.5092 1.7099 H 1 <0> 0.1171 5 C4 -0.8362 -0.9325 -0.2569 C.3 1 <0> -0.1479 6 C5 -1.1358 -2.5859 1.5667 C.2 1 <0> 0.4552 7 O1 -0.3329 -3.2493 2.1792 O.2 1 <0> -0.5080 8 O2 -2.2907 -3.1363 1.1605 O.3 1 <0> -0.3121 9 C6 -2.5044 -4.5110 1.4869 C.3 1 <0> 0.0944 10 H2 -1.9858 -4.7384 2.4183 H 1 <0> 0.0850 11 C7 -1.9276 -5.3814 0.3724 C.3 1 <0> -0.1265 12 C8 -2.1899 -6.8529 0.7233 C.3 1 <0> 0.1427 13 H3 -1.7459 -7.0870 1.6909 H 1 <0> 0.0690 14 C9 -3.6831 -7.0482 0.7853 C.2 1 <0> -0.1900 15 C10 -4.4765 -6.0766 1.1967 C.2 1 <0> -0.0624 16 C11 -3.9830 -4.7457 1.6786 C.3 1 <0> -0.0503 17 H4 -4.1841 -4.6963 2.7488 H 1 <0> 0.0871 18 C12 -4.8317 -3.6562 1.0202 C.3 1 <0> -0.0608 19 H5 -4.7689 -3.7489 -0.0640 H 1 <0> 0.0725 20 C13 -6.2843 -3.8304 1.4670 C.3 1 <0> -0.0634 21 H6 -6.9202 -3.1751 0.8717 H 1 <0> 0.0846 22 C14 -6.7502 -5.2447 1.3019 C.2 1 <0> -0.1254 23 C15 -5.9431 -6.2831 1.1883 C.2 1 <0> -0.1344 24 C16 -6.4036 -3.4364 2.9406 C.3 1 <0> -0.1540 25 C17 -4.3210 -2.2789 1.4481 C.3 1 <0> -0.1121 26 C18 -5.4110 -1.2329 1.2057 C.3 1 <0> -0.1681 27 C19 -4.9002 0.1444 1.6336 C.3 1 <0> 0.1140 28 H7 -3.9660 0.3623 1.1162 H 1 <0> 0.0931 29 C20 -5.9409 1.2077 1.2767 C.3 1 <0> -0.1877 30 C21 -5.3795 2.5961 1.5900 C.3 1 <0> 0.1382 31 H8 -4.4285 2.7283 1.0741 H 1 <0> 0.0916 32 C22 -6.3683 3.6643 1.1186 C.3 1 <0> -0.2196 33 C23 -5.7633 5.0304 1.3146 C.2 1 <0> 0.4902 34 O3 -4.6448 5.1397 1.7876 O.co2 1 <0> -0.6811 35 O4 -6.3922 6.0265 1.0003 O.co2 1 <0> -0.7138 36 O5 -5.1785 2.7218 2.9992 O.3 1 <0> -0.5280 37 O6 -4.6761 0.1520 3.0449 O.3 1 <0> -0.5421 38 O7 -1.6306 -7.6985 -0.2837 O.3 1 <0> -0.5587 39 H9 1.7511 0.9954 2.0325 H 1 <0> 0.0581 40 H10 0.7493 0.9610 0.5616 H 1 <0> 0.0591 41 H11 0.0003 1.2978 2.1408 H 1 <0> 0.0638 42 H12 1.3040 -1.3355 1.3145 H 1 <0> 0.0665 43 H13 0.5551 -0.9987 2.8937 H 1 <0> 0.0708 44 H14 -0.6227 0.1129 -0.4796 H 1 <0> 0.0780 45 H15 -0.0706 -1.5637 -0.7081 H 1 <0> 0.0581 46 H16 -1.8121 -1.1985 -0.6631 H 1 <0> 0.0685 47 H17 -2.4129 -5.1372 -0.5726 H 1 <0> 0.0826 48 H18 -0.8545 -5.2092 0.2900 H 1 <0> 0.0791 49 H19 -4.1096 -7.9951 0.4890 H 1 <0> 0.1189 50 H20 -7.8145 -5.4266 1.2778 H 1 <0> 0.1070 51 H21 -6.3506 -7.2779 1.0850 H 1 <0> 0.1184 52 H22 -6.1036 -2.3957 3.0639 H 1 <0> 0.0772 53 H23 -7.4365 -3.5578 3.2667 H 1 <0> 0.0530 54 H24 -5.7555 -4.0749 3.5410 H 1 <0> 0.0543 55 H25 -4.0659 -2.2990 2.5077 H 1 <0> 0.0650 56 H26 -3.4357 -2.0227 0.8661 H 1 <0> 0.1065 57 H27 -5.6660 -1.2128 0.1462 H 1 <0> 0.0663 58 H28 -6.2962 -1.4891 1.7878 H 1 <0> 0.0735 59 H29 -6.1775 1.1425 0.2147 H 1 <0> 0.0719 60 H30 -6.8457 1.0412 1.8614 H 1 <0> 0.0604 61 H31 -6.5900 3.5133 0.0621 H 1 <0> 0.0601 62 H32 -7.2888 3.5881 1.6974 H 1 <0> 0.0552 63 H33 -5.9847 2.6153 3.5225 H 1 <0> 0.3493 64 H34 -5.4666 -0.0349 3.5697 H 1 <0> 0.3622 65 H35 -1.7617 -8.6428 -0.1218 H 1 <0> 0.3798 @BOND 1 1 2 1 2 1 39 1 3 1 40 1 4 1 41 1 5 2 3 1 6 2 42 1 7 2 43 1 8 3 4 1 9 3 5 1 10 3 6 1 11 5 44 1 12 5 45 1 13 5 46 1 14 6 7 2 15 6 8 1 16 8 9 1 17 9 10 1 18 9 16 1 19 9 11 1 20 11 12 1 21 11 47 1 22 11 48 1 23 12 13 1 24 12 14 1 25 12 38 1 26 14 15 2 27 14 49 1 28 15 23 1 29 15 16 1 30 16 17 1 31 16 18 1 32 18 19 1 33 18 20 1 34 18 25 1 35 20 21 1 36 20 22 1 37 20 24 1 38 22 23 2 39 22 50 1 40 23 51 1 41 24 52 1 42 24 53 1 43 24 54 1 44 25 26 1 45 25 55 1 46 25 56 1 47 26 27 1 48 26 57 1 49 26 58 1 50 27 28 1 51 27 29 1 52 27 37 1 53 29 30 1 54 29 59 1 55 29 60 1 56 30 31 1 57 30 32 1 58 30 36 1 59 32 33 1 60 32 61 1 61 32 62 1 62 33 34 2 63 33 35 1 64 36 63 1 65 37 64 1 66 38 65 1 @MOLECULE ZINC00057522 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.3849 -1.7511 -1.8366 C.3 1 <0> -0.1151 2 C2 1.2329 -1.5584 -0.8842 C.ar 1 <0> -0.0789 3 C3 0.2125 -0.6809 -1.2030 C.ar 1 <0> -0.1018 4 C4 -0.8461 -0.5012 -0.3320 C.ar 1 <0> -0.1059 5 C5 -0.8880 -1.1985 0.8597 C.ar 1 <0> -0.0734 6 C6 0.1347 -2.0806 1.1825 C.ar 1 <0> 0.1217 7 C7 1.1944 -2.2624 0.3031 C.ar 1 <0> -0.1034 8 N1 0.0956 -2.7879 2.3887 N.pl3 1 <0> -0.4872 9 C8 -0.0710 -4.2434 2.3793 C.3 1 <0> 0.0601 10 C9 0.2111 -2.1304 3.5595 C.2 1 <0> 0.4916 11 S1 0.2868 -0.4202 3.5769 S.2 1 <0> -0.5708 12 O1 0.2669 -2.8194 4.7167 O.3 1 <0> -0.2552 13 C10 0.2593 -2.1155 5.8792 C.ar 1 <0> 0.0957 14 C11 -0.8950 -1.4235 6.2595 C.ar 1 <0> -0.0971 15 C12 -0.9331 -0.7103 7.4166 C.ar 1 <0> -0.0876 16 C13 0.2014 -0.6654 8.2457 C.ar 1 <0> -0.0410 17 C14 0.1964 0.0614 9.4484 C.ar 1 <0> -0.1059 18 C15 1.3123 0.0829 10.2273 C.ar 1 <0> -0.1091 19 C16 2.4638 -0.6061 9.8508 C.ar 1 <0> -0.1138 20 C17 2.5056 -1.3206 8.6932 C.ar 1 <0> -0.1005 21 C18 1.3724 -1.3663 7.8627 C.ar 1 <0> -0.0433 22 C19 1.3772 -2.0978 6.6637 C.ar 1 <0> -0.0810 23 H1 2.1500 -2.5563 -2.5327 H 1 <0> 0.0731 24 H2 2.5553 -0.8288 -2.3920 H 1 <0> 0.0712 25 H3 3.2825 -2.0076 -1.2739 H 1 <0> 0.0672 26 H4 0.2429 -0.1345 -2.1341 H 1 <0> 0.1291 27 H5 -1.6410 0.1853 -0.5835 H 1 <0> 0.1323 28 H6 -1.7150 -1.0574 1.5397 H 1 <0> 0.1271 29 H7 1.9893 -2.9508 0.5493 H 1 <0> 0.1252 30 H8 0.9081 -4.7209 2.3417 H 1 <0> 0.0779 31 H9 -0.5928 -4.5553 3.2840 H 1 <0> 0.0910 32 H10 -0.6521 -4.5370 1.5051 H 1 <0> 0.0929 33 H11 -1.7683 -1.4558 5.6250 H 1 <0> 0.1277 34 H12 -1.8312 -0.1801 7.6973 H 1 <0> 0.1373 35 H13 -0.6885 0.6005 9.7530 H 1 <0> 0.1308 36 H14 1.3055 0.6427 11.1509 H 1 <0> 0.1263 37 H15 3.3359 -0.5723 10.4869 H 1 <0> 0.1265 38 H16 3.4050 -1.8494 8.4140 H 1 <0> 0.1296 39 H17 2.2611 -2.6400 6.3619 H 1 <0> 0.1365 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 26 1 9 4 5 ar 10 4 27 1 11 5 6 ar 12 5 28 1 13 6 7 ar 14 6 8 1 15 7 29 1 16 8 9 1 17 8 10 1 18 9 30 1 19 9 31 1 20 9 32 1 21 10 11 2 22 10 12 1 23 12 13 1 24 13 22 ar 25 13 14 ar 26 14 15 ar 27 14 33 1 28 15 16 ar 29 15 34 1 30 16 21 ar 31 16 17 ar 32 17 18 ar 33 17 35 1 34 18 19 ar 35 18 36 1 36 19 20 ar 37 19 37 1 38 20 21 ar 39 20 38 1 40 21 22 ar 41 22 39 1 @MOLECULE ZINC03831354 31 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1189 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1326 3 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.0719 4 C3 0.7074 -0.4901 -1.2379 C.ar 1 <0> -0.0350 5 C4 0.2215 -0.1509 -2.4874 C.ar 1 <0> -0.0500 6 C5 0.8678 -0.5949 -3.6231 C.ar 1 <0> -0.1253 7 C6 2.0075 -1.3842 -3.5143 C.ar 1 <0> 0.0889 8 C7 2.4908 -1.7230 -2.2613 C.ar 1 <0> -0.1504 9 C8 1.8426 -1.2697 -1.1258 C.ar 1 <0> -0.0957 10 C9 3.7218 -2.5766 -2.1172 C.3 1 <0> -0.0239 11 C10 4.5041 -2.5912 -3.4007 C.ar 1 <0> -0.1884 12 C11 5.8292 -2.9939 -3.3892 C.ar 1 <0> -0.0435 13 C12 6.5311 -2.9985 -4.5861 C.ar 1 <0> -0.2055 14 C13 5.8890 -2.6039 -5.7433 C.ar 1 <0> 0.1337 15 N1 4.6269 -2.2258 -5.7210 N.ar 1 <0> -0.4969 16 C14 3.9201 -2.2070 -4.5979 C.ar 1 <0> 0.3321 17 O1 2.6268 -1.8095 -4.6414 O.3 1 <0> -0.2350 18 C15 -1.4117 -0.5257 0.0127 C.2 1 <0> 0.4999 19 O2 -1.8097 -1.2271 -0.9017 O.co2 1 <0> -0.6855 20 O3 -2.1576 -0.2463 0.9358 O.co2 1 <0> -0.6967 21 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0406 22 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0484 23 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0610 24 H5 -0.6635 0.4619 -2.5745 H 1 <0> 0.1317 25 H6 0.4874 -0.3291 -4.5983 H 1 <0> 0.1303 26 H7 2.2228 -1.5297 -0.1490 H 1 <0> 0.1231 27 H8 4.3466 -2.1761 -1.3189 H 1 <0> 0.0892 28 H9 3.4267 -3.5947 -1.8635 H 1 <0> 0.0901 29 H10 6.3058 -3.2974 -2.4688 H 1 <0> 0.1396 30 H11 7.5660 -3.3062 -4.6123 H 1 <0> 0.1387 31 H12 6.4285 -2.6049 -6.6789 H 1 <0> 0.1642 @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 18 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 24 1 12 6 7 ar 13 6 25 1 14 7 17 1 15 7 8 ar 16 8 9 ar 17 8 10 1 18 9 26 1 19 10 11 1 20 10 27 1 21 10 28 1 22 11 16 ar 23 11 12 ar 24 12 13 ar 25 12 29 1 26 13 14 ar 27 13 30 1 28 14 15 ar 29 14 31 1 30 15 16 ar 31 16 17 1 32 18 19 2 33 18 20 1 @MOLECULE ZINC01531509 54 58 0 0 0 SMALL USER_CHARGES 6,7-dimethoxy-3-(methoxy-methyl-BLAHyl)-3H-isobenzofuran-1-one @ATOM 1 C1 -2.7640 4.0079 0.7972 C.3 1 <0> -0.0490 2 C2 -0.3750 4.3792 0.6313 C.3 1 <0> -0.0024 3 C3 0.9581 3.8158 1.1237 C.3 1 <0> -0.1054 4 C4 1.1496 2.4145 0.6022 C.ar 1 <0> -0.0507 5 C5 2.4233 1.8666 0.6351 C.ar 1 <0> -0.0966 6 C6 2.6472 0.5796 0.1765 C.ar 1 <0> 0.0861 7 C7 1.5854 -0.1690 -0.3210 C.ar 1 <0> 0.0274 8 C8 0.3129 0.3826 -0.3547 C.ar 1 <0> 0.1366 9 C9 0.0953 1.6775 0.1063 C.ar 1 <0> -0.1432 10 C10 -1.3024 2.2353 0.0394 C.3 1 <0> 0.0997 11 H1 -1.5227 2.5334 -0.9857 H 1 <0> 0.1659 12 C11 -2.2982 1.1576 0.4730 C.3 1 <0> 0.0996 13 H2 -2.2565 0.3121 -0.2135 H 1 <0> 0.1931 14 C12 -1.9880 0.7007 1.8766 C.ar 1 <0> -0.1573 15 C13 -0.8903 0.1110 2.4548 C.ar 1 <0> -0.0439 16 C14 -0.8978 -0.2014 3.8056 C.ar 1 <0> -0.1580 17 C15 -2.0105 0.0789 4.5807 C.ar 1 <0> 0.1273 18 C16 -3.1294 0.6758 4.0075 C.ar 1 <0> 0.1631 19 C17 -3.1224 0.9916 2.6432 C.ar 1 <0> -0.1903 20 C18 -4.1224 1.6124 1.7610 C.2 1 <0> 0.5131 21 O1 -5.2236 1.9858 2.1138 O.2 1 <0> -0.4027 22 O2 -3.6439 1.7070 0.5089 O.3 1 <0> -0.3162 23 O3 -4.2208 0.9501 4.7662 O.3 1 <0> -0.3128 24 C19 -4.2667 2.2313 5.3975 C.3 1 <0> 0.0399 25 O4 -2.0101 -0.2301 5.9051 O.3 1 <0> -0.2924 26 C20 -0.8291 -0.8415 6.4282 C.3 1 <0> 0.0179 27 O5 -0.7274 -0.3459 -0.8411 O.3 1 <0> -0.3260 28 C21 -0.9186 -0.3385 -2.2572 C.3 1 <0> 0.0206 29 O6 2.0555 -1.3927 -0.7051 O.3 1 <0> -0.2884 30 C22 3.3358 -1.5316 -0.0611 C.3 1 <0> 0.2092 31 O7 3.7837 -0.1732 0.1042 O.3 1 <0> -0.2925 32 H3 -3.0603 4.0208 -0.2517 H 1 <0> 0.1371 33 H4 -3.4853 3.4263 1.3713 H 1 <0> 0.1149 34 H5 -2.7341 5.0284 1.1789 H 1 <0> 0.1308 35 H6 -0.5903 5.3146 1.1477 H 1 <0> 0.1453 36 H7 -0.3228 4.5575 -0.4427 H 1 <0> 0.1412 37 H8 0.9638 3.8001 2.2136 H 1 <0> 0.1112 38 H9 1.7716 4.4484 0.7684 H 1 <0> 0.1347 39 H10 3.2470 2.4486 1.0212 H 1 <0> 0.1566 40 H11 -0.0192 -0.1095 1.8557 H 1 <0> 0.1411 41 H12 -0.0322 -0.6650 4.2551 H 1 <0> 0.1548 42 H13 -5.1890 2.3208 5.9714 H 1 <0> 0.1085 43 H14 -3.4116 2.3383 6.0649 H 1 <0> 0.0540 44 H15 -4.2344 3.0121 4.6376 H 1 <0> 0.0455 45 H16 -0.6458 -1.7817 5.9080 H 1 <0> 0.0651 46 H17 0.0204 -0.1742 6.2829 H 1 <0> 0.0627 47 H18 -0.9612 -1.0351 7.4927 H 1 <0> 0.1151 48 H19 -1.0932 0.6831 -2.5949 H 1 <0> 0.0552 49 H20 -0.0290 -0.7357 -2.7461 H 1 <0> 0.0642 50 H21 -1.7794 -0.9571 -2.5109 H 1 <0> 0.1133 51 H22 3.2265 -2.0195 0.9075 H 1 <0> 0.0994 52 H23 4.0256 -2.0879 -0.6957 H 1 <0> 0.1473 53 N1 -1.4263 3.3907 0.9440 N.4 1 <0> -0.3961 54 H24 -1.3099 3.0723 1.9131 H 1 <0> 0.4266 @BOND 1 1 32 1 2 1 33 1 3 1 34 1 4 1 53 1 5 2 3 1 6 2 35 1 7 2 36 1 8 2 53 1 9 3 4 1 10 3 37 1 11 3 38 1 12 4 9 ar 13 4 5 ar 14 5 6 ar 15 5 39 1 16 6 31 1 17 6 7 ar 18 7 8 ar 19 7 29 1 20 8 9 ar 21 8 27 1 22 9 10 1 23 10 11 1 24 10 12 1 25 10 53 1 26 12 13 1 27 12 22 1 28 12 14 1 29 14 19 ar 30 14 15 ar 31 15 16 ar 32 15 40 1 33 16 17 ar 34 16 41 1 35 17 18 ar 36 17 25 1 37 18 19 ar 38 18 23 1 39 19 20 1 40 20 21 2 41 20 22 1 42 23 24 1 43 24 42 1 44 24 43 1 45 24 44 1 46 25 26 1 47 26 45 1 48 26 46 1 49 26 47 1 50 27 28 1 51 28 48 1 52 28 49 1 53 28 50 1 54 29 30 1 55 30 31 1 56 30 51 1 57 30 52 1 58 53 54 1 @MOLECULE ZINC00057520 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2883 1.4261 -0.2940 C.3 1 <0> -0.1302 2 C2 -0.1817 -0.0754 -0.2220 C.ar 1 <0> -0.0350 3 C3 0.0536 -0.8048 -1.3744 C.ar 1 <0> -0.1308 4 C4 0.1520 -2.1790 -1.3169 C.ar 1 <0> -0.0470 5 C5 0.0138 -2.8354 -0.0898 C.ar 1 <0> -0.1914 6 C6 -0.2235 -2.0912 1.0703 C.ar 1 <0> -0.0710 7 C7 -0.3141 -0.7173 0.9970 C.ar 1 <0> -0.1334 8 C8 0.1169 -4.3018 -0.0196 C.2 1 <0> 0.4134 9 O1 0.3223 -4.9440 -1.0274 O.2 1 <0> -0.4387 10 C9 -0.0327 -5.0052 1.3047 C.3 1 <0> -0.1639 11 H1 -0.7659 -4.4782 1.9152 H 1 <0> 0.1201 12 C10 1.3154 -5.0224 2.0282 C.3 1 <0> -0.1643 13 C11 -0.5033 -6.4418 1.0689 C.3 1 <0> 0.0011 14 N1 -0.7625 -7.0905 2.3611 N.4 1 <0> -0.3827 15 C12 -1.0652 -8.5100 2.1423 C.3 1 <0> -0.0074 16 C13 -1.2564 -9.2084 3.4904 C.3 1 <0> -0.1460 17 C14 -2.4157 -8.5475 4.2416 C.3 1 <0> -0.1398 18 C15 -2.1231 -7.0525 4.3988 C.3 1 <0> -0.1451 19 C16 -1.8998 -6.4341 3.0170 C.3 1 <0> -0.0149 20 H2 0.6993 1.8673 -0.1596 H 1 <0> 0.0827 21 H3 -0.6865 1.7159 -1.2664 H 1 <0> 0.0758 22 H4 -0.9549 1.7811 0.4920 H 1 <0> 0.0749 23 H5 0.1602 -0.2964 -2.3213 H 1 <0> 0.1358 24 H6 0.3350 -2.7469 -2.2171 H 1 <0> 0.1369 25 H7 -0.3317 -2.5910 2.0215 H 1 <0> 0.1275 26 H8 -0.4929 -0.1408 1.8926 H 1 <0> 0.1338 27 H9 1.6943 -4.0041 2.1147 H 1 <0> 0.0923 28 H10 1.1882 -5.4485 3.0234 H 1 <0> 0.0687 29 H11 2.0239 -5.6269 1.4619 H 1 <0> 0.0810 30 H12 -1.4187 -6.4317 0.4773 H 1 <0> 0.1346 31 H13 0.2692 -6.9939 0.5336 H 1 <0> 0.1421 32 H14 -1.9786 -8.5998 1.5544 H 1 <0> 0.1298 33 H15 -0.2406 -8.9782 1.6048 H 1 <0> 0.1315 34 H16 -1.4828 -10.2618 3.3257 H 1 <0> 0.1135 35 H17 -0.3434 -9.1193 4.0791 H 1 <0> 0.0876 36 H18 -3.3388 -8.6808 3.6774 H 1 <0> 0.0825 37 H19 -2.5196 -9.0040 5.2259 H 1 <0> 0.0950 38 H20 -2.9690 -6.5650 4.8834 H 1 <0> 0.1130 39 H21 -1.2280 -6.9188 5.0064 H 1 <0> 0.0876 40 H22 -1.6913 -5.3697 3.1253 H 1 <0> 0.1290 41 H23 -2.7954 -6.5681 2.4104 H 1 <0> 0.1307 42 H24 0.0550 -7.0094 2.9470 H 1 <0> 0.4206 @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 5 ar 10 4 24 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 25 1 15 7 26 1 16 8 9 2 17 8 10 1 18 10 11 1 19 10 12 1 20 10 13 1 21 12 27 1 22 12 28 1 23 12 29 1 24 13 14 1 25 13 30 1 26 13 31 1 27 14 19 1 28 14 15 1 29 14 42 1 30 15 16 1 31 15 32 1 32 15 33 1 33 16 17 1 34 16 34 1 35 16 35 1 36 17 18 1 37 17 36 1 38 17 37 1 39 18 19 1 40 18 38 1 41 18 39 1 42 19 40 1 43 19 41 1 @MOLECULE ZINC00057519 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1893 1.5847 0.8293 C.3 1 <0> -0.1316 2 C2 0.1861 0.0878 0.6555 C.ar 1 <0> -0.0307 3 C3 0.2611 -0.4580 -0.6141 C.ar 1 <0> -0.1317 4 C4 0.2582 -1.8267 -0.7815 C.ar 1 <0> -0.0468 5 C5 0.1796 -2.6638 0.3361 C.ar 1 <0> -0.1998 6 C6 0.1045 -2.1046 1.6157 C.ar 1 <0> -0.0695 7 C7 0.1137 -0.7341 1.7668 C.ar 1 <0> -0.1327 8 C8 0.1755 -4.1257 0.1663 C.2 1 <0> 0.3902 9 O1 0.2403 -4.6072 -0.9446 O.2 1 <0> -0.4452 10 C9 0.0907 -5.0242 1.3732 C.3 1 <0> -0.1621 11 H1 0.5570 -4.5315 2.2264 H 1 <0> 0.1188 12 C10 -1.3776 -5.3136 1.6913 C.3 1 <0> -0.1441 13 C11 0.8183 -6.3384 1.0828 C.3 1 <0> -0.0015 14 N1 2.2501 -6.0730 0.8896 N.4 1 <0> -0.3862 15 C12 2.8322 -5.5955 2.1496 C.3 1 <0> -0.0152 16 C13 4.3048 -5.2406 1.9335 C.3 1 <0> -0.1462 17 C14 5.0602 -6.4857 1.4600 C.3 1 <0> -0.1385 18 C15 4.3985 -7.0183 0.1858 C.3 1 <0> -0.1473 19 C16 2.9223 -7.3074 0.4667 C.3 1 <0> -0.0061 20 H2 1.2160 1.9364 0.9312 H 1 <0> 0.0832 21 H3 -0.2703 2.0525 -0.0413 H 1 <0> 0.0768 22 H4 -0.3753 1.8479 1.7237 H 1 <0> 0.0764 23 H5 0.3218 0.1898 -1.4761 H 1 <0> 0.1363 24 H6 0.3162 -2.2511 -1.7729 H 1 <0> 0.1366 25 H7 0.0432 -2.7446 2.4835 H 1 <0> 0.1306 26 H8 0.0602 -0.3007 2.7546 H 1 <0> 0.1356 27 H9 -1.4375 -6.0328 2.5083 H 1 <0> 0.0848 28 H10 -1.8751 -4.3890 1.9840 H 1 <0> 0.0848 29 H11 -1.8663 -5.7254 0.8083 H 1 <0> 0.0759 30 H12 0.6853 -7.0205 1.9225 H 1 <0> 0.1419 31 H13 0.4072 -6.7894 0.1796 H 1 <0> 0.1419 32 H14 2.2915 -4.7112 2.4870 H 1 <0> 0.1274 33 H15 2.7545 -6.3778 2.9047 H 1 <0> 0.1330 34 H16 4.3837 -4.4581 1.1788 H 1 <0> 0.0864 35 H17 4.7356 -4.8880 2.8706 H 1 <0> 0.1137 36 H18 6.0976 -6.2250 1.2504 H 1 <0> 0.0950 37 H19 5.0250 -7.2504 2.2359 H 1 <0> 0.0830 38 H20 4.4793 -6.2728 -0.6053 H 1 <0> 0.0869 39 H21 4.8962 -7.9365 -0.1264 H 1 <0> 0.1141 40 H22 2.8427 -8.0532 1.2576 H 1 <0> 0.1308 41 H23 2.4482 -7.6870 -0.4385 H 1 <0> 0.1314 42 H24 2.3673 -5.3668 0.1784 H 1 <0> 0.4199 @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 5 ar 10 4 24 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 25 1 15 7 26 1 16 8 9 2 17 8 10 1 18 10 11 1 19 10 12 1 20 10 13 1 21 12 27 1 22 12 28 1 23 12 29 1 24 13 14 1 25 13 30 1 26 13 31 1 27 14 19 1 28 14 15 1 29 14 42 1 30 15 16 1 31 15 32 1 32 15 33 1 33 16 17 1 34 16 34 1 35 16 35 1 36 17 18 1 37 17 36 1 38 17 37 1 39 18 19 1 40 18 38 1 41 18 39 1 42 19 40 1 43 19 41 1 @MOLECULE ZINC03831347 62 65 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.7284 0.5344 0.6463 C.3 1 <0> -0.1698 2 C2 -2.1790 1.6955 1.4775 C.3 1 <0> 0.1055 3 N1 -1.1616 1.1939 2.4046 N.am 1 <0> -0.6013 4 C3 -1.5518 0.7366 3.7386 C.3 1 <0> 0.0948 5 C4 -0.7277 -0.4801 4.1498 C.3 1 <0> 0.0718 6 N2 0.7011 -0.2131 3.9816 N.am 1 <0> -0.5715 7 C5 1.1355 0.5144 2.9331 C.2 1 <0> 0.5152 8 O1 2.3234 0.6483 2.7275 O.2 1 <0> -0.4098 9 C6 0.1310 1.1496 2.0245 C.2 1 <0> 0.5198 10 O2 0.4762 1.6218 0.9612 O.2 1 <0> -0.4784 11 C7 1.5851 -0.6952 4.8775 C.2 1 <0> 0.7028 12 O3 2.7774 -0.5436 4.6969 O.2 1 <0> -0.5141 13 N3 1.1469 -1.3456 5.9737 N.am 1 <0> -0.7128 14 C8 2.0994 -1.7732 7.0013 C.3 1 <0> 0.1885 15 H1 2.8988 -1.0370 7.0847 H 1 <0> 0.1262 16 C9 2.6841 -3.1087 6.6197 C.ar 1 <0> -0.1004 17 C10 1.8792 -4.0791 6.0529 C.ar 1 <0> -0.0971 18 C11 2.4156 -5.3041 5.7029 C.ar 1 <0> -0.1205 19 C12 3.7570 -5.5585 5.9193 C.ar 1 <0> -0.1126 20 C13 4.5621 -4.5878 6.4853 C.ar 1 <0> -0.1124 21 C14 4.0266 -3.3612 6.8314 C.ar 1 <0> -0.0938 22 C15 1.3891 -1.8955 8.3248 C.2 1 <0> 0.5172 23 O4 0.2040 -1.6497 8.4020 O.2 1 <0> -0.5196 24 N4 2.0709 -2.2781 9.4227 N.am 1 <0> -0.6924 25 C16 1.3804 -2.3970 10.7093 C.3 1 <0> 0.0661 26 H2 0.4572 -2.9720 10.6372 H 1 <0> 0.1203 27 C17 2.2943 -2.8618 11.8444 C.3 1 <0> 0.1291 28 H3 1.9511 -3.7042 12.4450 H 1 <0> 0.1631 29 N5 2.0745 -1.4975 12.3708 N.am 1 <0> -0.5287 30 C18 1.2055 -1.0756 11.4157 C.2 1 <0> 0.5110 31 O5 0.5626 -0.0672 11.2142 O.2 1 <0> -0.3753 32 C19 3.2917 -0.7197 12.6125 C.3 1 <0> 0.0191 33 H4 3.7032 -0.9844 13.5865 H 1 <0> 0.1003 34 C20 4.3449 -1.0262 11.5048 C.3 1 <0> 0.0298 35 S1 4.0762 -2.8768 11.3786 S.3 1 <0> -0.3294 36 C21 4.0038 -0.3201 10.1910 C.3 1 <0> -0.1552 37 C22 5.7643 -0.6917 11.9677 C.3 1 <0> -0.1215 38 C23 2.9590 0.7500 12.5924 C.2 1 <0> 0.4974 39 O6 1.7998 1.1140 12.6933 O.co2 1 <0> -0.6431 40 O7 3.8490 1.5750 12.4753 O.co2 1 <0> -0.6792 41 H5 -3.1746 -0.2074 1.3087 H 1 <0> 0.0594 42 H6 -3.4854 0.9076 -0.0435 H 1 <0> 0.0717 43 H7 -1.9167 0.0758 0.0816 H 1 <0> 0.0593 44 H8 -1.7328 2.4373 0.8151 H 1 <0> 0.0909 45 H9 -2.9907 2.1541 2.0422 H 1 <0> 0.0874 46 H10 -1.3888 1.5406 4.4563 H 1 <0> 0.0875 47 H11 -2.6086 0.4697 3.7323 H 1 <0> 0.1154 48 H12 -0.9291 -0.7142 5.1952 H 1 <0> 0.1153 49 H13 -1.0097 -1.3315 3.5305 H 1 <0> 0.0951 50 H14 0.2009 -1.5304 6.0821 H 1 <0> 0.4080 51 H15 0.8312 -3.8803 5.8838 H 1 <0> 0.1182 52 H16 1.7866 -6.0625 5.2607 H 1 <0> 0.1222 53 H17 4.1759 -6.5159 5.6464 H 1 <0> 0.1223 54 H18 5.6100 -4.7867 6.6546 H 1 <0> 0.1264 55 H19 4.6564 -2.6015 7.2701 H 1 <0> 0.1265 56 H20 3.0188 -2.4747 9.3609 H 1 <0> 0.4166 57 H21 4.1561 0.7531 10.3051 H 1 <0> 0.0969 58 H22 4.6498 -0.6965 9.3979 H 1 <0> 0.0595 59 H23 2.9624 -0.5140 9.9341 H 1 <0> 0.0602 60 H24 6.0089 -1.2860 12.8481 H 1 <0> 0.0619 61 H25 6.4700 -0.9188 11.1686 H 1 <0> 0.0579 62 H26 5.8253 0.3678 12.2161 H 1 <0> 0.1022 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 2 44 1 7 2 45 1 8 3 9 am 9 3 4 1 10 4 5 1 11 4 46 1 12 4 47 1 13 5 6 1 14 5 48 1 15 5 49 1 16 6 7 am 17 6 11 am 18 7 8 2 19 7 9 1 20 9 10 2 21 11 12 2 22 11 13 am 23 13 14 1 24 13 50 1 25 14 15 1 26 14 16 1 27 14 22 1 28 16 21 ar 29 16 17 ar 30 17 18 ar 31 17 51 1 32 18 19 ar 33 18 52 1 34 19 20 ar 35 19 53 1 36 20 21 ar 37 20 54 1 38 21 55 1 39 22 23 2 40 22 24 am 41 24 25 1 42 24 56 1 43 25 26 1 44 25 30 1 45 25 27 1 46 27 28 1 47 27 35 1 48 27 29 1 49 29 30 am 50 29 32 1 51 30 31 2 52 32 33 1 53 32 34 1 54 32 38 1 55 34 35 1 56 34 36 1 57 34 37 1 58 36 57 1 59 36 58 1 60 36 59 1 61 37 60 1 62 37 61 1 63 37 62 1 64 38 39 2 65 38 40 1 @MOLECULE ZINC00057504 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0267 1.4443 0.3238 C.3 1 <0> -0.1189 2 C2 0.0213 -0.0567 0.0276 C.3 1 <0> -0.1410 3 H1 0.4685 -0.2356 -0.9503 H 1 <0> 0.0752 4 C3 -1.3975 -0.5645 0.0316 C.ar 1 <0> 0.0128 5 C4 -2.1705 -0.4396 1.1725 C.ar 1 <0> -0.0914 6 C5 -3.4698 -0.9027 1.1831 C.ar 1 <0> -0.0570 7 C6 -4.0047 -1.4981 0.0393 C.ar 1 <0> -0.1878 8 C7 -3.2195 -1.6206 -1.1085 C.ar 1 <0> -0.0759 9 C8 -1.9233 -1.1485 -1.1073 C.ar 1 <0> -0.1355 10 C9 -5.3969 -1.9973 0.0436 C.2 1 <0> 0.4833 11 O1 -6.1183 -1.7804 0.9998 O.2 1 <0> -0.4539 12 C10 -5.9072 -2.7522 -1.1019 C.2 1 <0> -0.2693 13 C11 -7.1912 -3.2292 -1.3346 C.2 1 <0> -0.0759 14 C12 -7.3690 -3.9102 -2.5133 C.2 1 <0> -0.1884 15 C13 -6.3120 -4.0689 -3.3499 C.2 1 <0> -0.2512 16 S1 -5.0452 -3.2925 -2.5658 S.3 1 <0> 0.2394 17 C14 0.8168 -0.7800 1.0836 C.2 1 <0> 0.5011 18 O2 0.2812 -1.6291 1.7754 O.co2 1 <0> -0.6845 19 O3 1.9959 -0.5160 1.2462 O.co2 1 <0> -0.6942 20 H2 1.0529 1.8116 0.3209 H 1 <0> 0.0625 21 H3 -0.5487 1.9675 -0.4400 H 1 <0> 0.0419 22 H4 -0.4205 1.6233 1.3017 H 1 <0> 0.0494 23 H5 -1.7555 0.0212 2.0567 H 1 <0> 0.1281 24 H6 -4.0719 -0.8052 2.0744 H 1 <0> 0.1295 25 H7 -3.6273 -2.0802 -1.9967 H 1 <0> 0.1147 26 H8 -1.3162 -1.2387 -1.9959 H 1 <0> 0.1249 27 H9 -7.9977 -3.0745 -0.6331 H 1 <0> 0.1465 28 H10 -8.3367 -4.3144 -2.7713 H 1 <0> 0.1319 29 H11 -6.2911 -4.5751 -4.3037 H 1 <0> 0.1836 @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 17 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 23 1 12 6 7 ar 13 6 24 1 14 7 8 ar 15 7 10 1 16 8 9 ar 17 8 25 1 18 9 26 1 19 10 11 2 20 10 12 1 21 12 16 1 22 12 13 2 23 13 14 1 24 13 27 1 25 14 15 2 26 14 28 1 27 15 16 1 28 15 29 1 29 17 18 2 30 17 19 1 @MOLECULE ZINC03831346 62 65 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.0655 -2.7061 -0.4796 C.3 1 <0> -0.1706 2 C2 -1.7701 -1.3306 0.1215 C.3 1 <0> 0.1058 3 N1 -0.8262 -1.4756 1.2325 N.am 1 <0> -0.6013 4 C3 -1.3254 -1.6974 2.5899 C.3 1 <0> 0.0956 5 C4 -0.4201 -2.6695 3.3411 C.3 1 <0> 0.0717 6 N2 0.9759 -2.2389 3.2589 N.am 1 <0> -0.5714 7 C5 1.4496 -1.6901 2.1224 C.2 1 <0> 0.5156 8 O1 2.6293 -1.4310 2.0099 O.2 1 <0> -0.4109 9 C6 0.5002 -1.4100 1.0008 C.2 1 <0> 0.5196 10 O2 0.9187 -1.1240 -0.1018 O.2 1 <0> -0.4784 11 C7 1.7900 -2.3911 4.3221 C.2 1 <0> 0.7043 12 O3 2.9714 -2.1219 4.2264 O.2 1 <0> -0.5178 13 N3 1.2941 -2.8417 5.4916 N.am 1 <0> -0.7125 14 C8 2.1521 -2.8987 6.6776 C.3 1 <0> 0.1904 15 H1 3.1685 -3.1554 6.3789 H 1 <0> 0.1286 16 C9 2.1536 -1.5559 7.3616 C.ar 1 <0> -0.1120 17 C10 0.9805 -0.8321 7.4659 C.ar 1 <0> -0.0925 18 C11 0.9818 0.3997 8.0933 C.ar 1 <0> -0.1133 19 C12 2.1561 0.9075 8.6168 C.ar 1 <0> -0.1043 20 C13 3.3290 0.1833 8.5133 C.ar 1 <0> -0.1137 21 C14 3.3269 -1.0504 7.8897 C.ar 1 <0> -0.0968 22 C15 1.6281 -3.9454 7.6269 C.2 1 <0> 0.5172 23 O4 0.6357 -4.5811 7.3408 O.2 1 <0> -0.5233 24 N4 2.2624 -4.1750 8.7937 N.am 1 <0> -0.6922 25 C16 1.7530 -5.1924 9.7164 C.3 1 <0> 0.0637 26 H2 1.4473 -6.1054 9.2054 H 1 <0> 0.1232 27 C17 2.6804 -5.4476 10.9058 C.3 1 <0> 0.1286 28 H3 2.9477 -6.4837 11.1137 H 1 <0> 0.1630 29 N5 1.5837 -4.8417 11.6912 N.am 1 <0> -0.5293 30 C18 0.7082 -4.6641 10.6678 C.2 1 <0> 0.5120 31 O5 -0.4285 -4.2550 10.5616 O.2 1 <0> -0.3757 32 C19 1.9654 -3.6845 12.5039 C.3 1 <0> 0.0187 33 H4 2.3938 -4.0286 13.4452 H 1 <0> 0.0984 34 C20 3.0175 -2.8245 11.7398 C.3 1 <0> 0.0291 35 S1 4.0485 -4.2210 11.0327 S.3 1 <0> -0.3342 36 C21 3.8315 -1.9490 12.6947 C.3 1 <0> -0.1211 37 C22 2.3687 -1.9916 10.6325 C.3 1 <0> -0.1572 38 C23 0.7452 -2.8464 12.7860 C.2 1 <0> 0.4984 39 O6 -0.3671 -3.2975 12.5718 O.co2 1 <0> -0.6434 40 O7 0.8702 -1.7171 13.2283 O.co2 1 <0> -0.6799 41 H5 -2.5000 -3.3508 0.2844 H 1 <0> 0.0601 42 H6 -2.7678 -2.5982 -1.3062 H 1 <0> 0.0719 43 H7 -1.1393 -3.1494 -0.8453 H 1 <0> 0.0596 44 H8 -1.3356 -0.6859 -0.6425 H 1 <0> 0.0908 45 H9 -2.6963 -0.8873 0.4872 H 1 <0> 0.0871 46 H10 -1.3530 -0.7469 3.1227 H 1 <0> 0.0857 47 H11 -2.3330 -2.1102 2.5396 H 1 <0> 0.1156 48 H12 -0.7235 -2.7080 4.3874 H 1 <0> 0.1136 49 H13 -0.5165 -3.6627 2.9026 H 1 <0> 0.0972 50 H14 0.3691 -3.1283 5.5479 H 1 <0> 0.4088 51 H15 0.0630 -1.2288 7.0569 H 1 <0> 0.1173 52 H16 0.0655 0.9655 8.1741 H 1 <0> 0.1239 53 H17 2.1573 1.8702 9.1063 H 1 <0> 0.1242 54 H18 4.2466 0.5801 8.9220 H 1 <0> 0.1264 55 H19 4.2425 -1.6179 7.8121 H 1 <0> 0.1258 56 H20 3.0561 -3.6665 9.0225 H 1 <0> 0.4169 57 H21 4.3584 -2.5824 13.4084 H 1 <0> 0.0609 58 H22 4.5540 -1.3646 12.1251 H 1 <0> 0.0570 59 H23 3.1620 -1.2765 13.2309 H 1 <0> 0.1014 60 H24 1.7563 -1.2080 11.0788 H 1 <0> 0.0906 61 H25 3.1452 -1.5389 10.0160 H 1 <0> 0.0703 62 H26 1.7422 -2.6343 10.0141 H 1 <0> 0.0631 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 2 44 1 7 2 45 1 8 3 9 am 9 3 4 1 10 4 5 1 11 4 46 1 12 4 47 1 13 5 6 1 14 5 48 1 15 5 49 1 16 6 7 am 17 6 11 am 18 7 8 2 19 7 9 1 20 9 10 2 21 11 12 2 22 11 13 am 23 13 14 1 24 13 50 1 25 14 15 1 26 14 16 1 27 14 22 1 28 16 21 ar 29 16 17 ar 30 17 18 ar 31 17 51 1 32 18 19 ar 33 18 52 1 34 19 20 ar 35 19 53 1 36 20 21 ar 37 20 54 1 38 21 55 1 39 22 23 2 40 22 24 am 41 24 25 1 42 24 56 1 43 25 26 1 44 25 30 1 45 25 27 1 46 27 28 1 47 27 35 1 48 27 29 1 49 29 30 am 50 29 32 1 51 30 31 2 52 32 33 1 53 32 34 1 54 32 38 1 55 34 35 1 56 34 36 1 57 34 37 1 58 36 57 1 59 36 58 1 60 36 59 1 61 37 60 1 62 37 61 1 63 37 62 1 64 38 39 2 65 38 40 1 @MOLECULE ZINC00057503 29 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2718 1.5504 -0.1350 C.3 1 <0> -0.1176 2 C2 0.0406 0.0439 -0.0009 C.3 1 <0> -0.1385 3 H1 0.4237 -0.4627 -0.8867 H 1 <0> 0.0730 4 C3 0.7593 -0.4678 1.2208 C.ar 1 <0> 0.0016 5 C4 0.4341 0.0300 2.4702 C.ar 1 <0> -0.1155 6 C5 1.0884 -0.4338 3.5925 C.ar 1 <0> -0.0551 7 C6 2.0804 -1.4079 3.4658 C.ar 1 <0> -0.1876 8 C7 2.4033 -1.9061 2.2023 C.ar 1 <0> -0.0747 9 C8 1.7376 -1.4375 1.0887 C.ar 1 <0> -0.1303 10 C9 2.7865 -1.9094 4.6647 C.2 1 <0> 0.4830 11 O1 2.4211 -1.5665 5.7741 O.2 1 <0> -0.4520 12 C10 3.9245 -2.8180 4.5172 C.2 1 <0> -0.2703 13 C11 4.6618 -3.4651 5.5011 C.2 1 <0> -0.0746 14 C12 5.6834 -4.2642 5.0510 C.2 1 <0> -0.1883 15 C13 5.9009 -4.3678 3.7152 C.2 1 <0> -0.2496 16 S1 4.7208 -3.3893 3.0280 S.3 1 <0> 0.2377 17 C14 -1.4356 -0.2277 0.1341 C.2 1 <0> 0.5041 18 O2 -1.9344 -1.1828 -0.4364 O.co2 1 <0> -0.6936 19 O3 -2.1311 0.5077 0.8138 O.co2 1 <0> -0.6860 20 H2 1.3395 1.7469 -0.2327 H 1 <0> 0.0388 21 H3 -0.2481 1.9205 -1.0187 H 1 <0> 0.0510 22 H4 -0.1114 2.0571 0.7508 H 1 <0> 0.0620 23 H5 -0.3335 0.7835 2.5669 H 1 <0> 0.1424 24 H6 0.8341 -0.0439 4.5671 H 1 <0> 0.1318 25 H7 3.1697 -2.6598 2.0974 H 1 <0> 0.1165 26 H8 1.9834 -1.8252 0.1111 H 1 <0> 0.1285 27 H9 4.4455 -3.3467 6.5526 H 1 <0> 0.1469 28 H10 6.3058 -4.8028 5.7503 H 1 <0> 0.1325 29 H11 6.6572 -4.9497 3.2095 H 1 <0> 0.1840 @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 17 1 8 4 9 ar 9 4 5 ar 10 5 6 ar 11 5 23 1 12 6 7 ar 13 6 24 1 14 7 8 ar 15 7 10 1 16 8 9 ar 17 8 25 1 18 9 26 1 19 10 11 2 20 10 12 1 21 12 16 1 22 12 13 2 23 13 14 1 24 13 27 1 25 14 15 2 26 14 28 1 27 15 16 1 28 15 29 1 29 17 18 2 30 17 19 1 @MOLECULE ZINC03831345 62 65 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.2058 -3.4921 -0.6142 C.3 1 <0> -0.1707 2 C2 3.5249 -2.1277 0.0003 C.3 1 <0> 0.1058 3 N1 4.0104 -2.3106 1.3703 N.am 1 <0> -0.6014 4 C3 3.0624 -2.3245 2.4848 C.3 1 <0> 0.0959 5 C4 3.4845 -3.3488 3.5342 C.3 1 <0> 0.0707 6 N2 4.8828 -3.1472 3.9150 N.am 1 <0> -0.5717 7 C5 5.7923 -2.7870 2.9875 C.2 1 <0> 0.5156 8 O1 6.9697 -2.7237 3.2728 O.2 1 <0> -0.4110 9 C6 5.3289 -2.4714 1.6006 C.2 1 <0> 0.5192 10 O2 6.1297 -2.3581 0.6959 O.2 1 <0> -0.4778 11 C7 5.2624 -3.3217 5.1964 C.2 1 <0> 0.7033 12 O3 6.4368 -3.2407 5.4988 O.2 1 <0> -0.5161 13 N3 4.3396 -3.5859 6.1425 N.am 1 <0> -0.7139 14 C8 4.7359 -3.6637 7.5508 C.3 1 <0> 0.1913 15 H1 5.5283 -2.9410 7.7457 H 1 <0> 0.1278 16 C9 5.2361 -5.0521 7.8559 C.ar 1 <0> -0.1066 17 C10 4.5994 -6.1514 7.3110 C.ar 1 <0> -0.0929 18 C11 5.0582 -7.4250 7.5909 C.ar 1 <0> -0.1158 19 C12 6.1540 -7.5992 8.4153 C.ar 1 <0> -0.1093 20 C13 6.7913 -6.4999 8.9595 C.ar 1 <0> -0.1152 21 C14 6.3351 -5.2261 8.6762 C.ar 1 <0> -0.0996 22 C15 3.5478 -3.3544 8.4248 C.2 1 <0> 0.5229 23 O4 2.4756 -3.0946 7.9209 O.2 1 <0> -0.5254 24 N4 3.6767 -3.3665 9.7663 N.am 1 <0> -0.6965 25 C16 2.5218 -3.0658 10.6159 C.3 1 <0> 0.0688 26 H2 1.7815 -2.4449 10.1114 H 1 <0> 0.1425 27 C17 2.9100 -2.5396 11.9987 C.3 1 <0> 0.1281 28 H3 3.9741 -2.4282 12.2070 H 1 <0> 0.1537 29 N5 2.2311 -3.7611 12.4823 N.am 1 <0> -0.5207 30 C18 1.9278 -4.2894 11.2684 C.2 1 <0> 0.5078 31 O5 1.4029 -5.3093 10.8745 O.2 1 <0> -0.3809 32 C19 1.1477 -3.5333 13.4412 C.3 1 <0> 0.0136 33 H4 1.5668 -3.4203 14.4410 H 1 <0> 0.1007 34 C20 0.3650 -2.2405 13.0587 C.3 1 <0> 0.0287 35 S1 1.8266 -1.1687 12.5815 S.3 1 <0> -0.3294 36 C21 -0.3912 -1.6634 14.2570 C.3 1 <0> -0.1207 37 C22 -0.5679 -2.4768 11.8692 C.3 1 <0> -0.1400 38 C23 0.2071 -4.7105 13.4228 C.2 1 <0> 0.4977 39 O6 0.5457 -5.7531 12.8891 O.co2 1 <0> -0.6429 40 O7 -0.8926 -4.6203 13.9417 O.co2 1 <0> -0.6797 41 H5 2.4382 -3.9877 -0.0198 H 1 <0> 0.0601 42 H6 2.8446 -3.3560 -1.6335 H 1 <0> 0.0721 43 H7 4.1074 -4.1046 -0.6269 H 1 <0> 0.0596 44 H8 4.2926 -1.6321 -0.5941 H 1 <0> 0.0909 45 H9 2.6234 -1.5152 0.0130 H 1 <0> 0.0873 46 H10 3.0292 -1.3351 2.9410 H 1 <0> 0.0859 47 H11 2.0712 -2.5806 2.1105 H 1 <0> 0.1157 48 H12 2.8527 -3.2417 4.4158 H 1 <0> 0.1157 49 H13 3.3641 -4.3523 3.1260 H 1 <0> 0.0962 50 H14 3.4131 -3.7246 5.8910 H 1 <0> 0.4089 51 H15 3.7433 -6.0153 6.6668 H 1 <0> 0.1182 52 H16 4.5603 -8.2839 7.1657 H 1 <0> 0.1239 53 H17 6.5121 -8.5943 8.6346 H 1 <0> 0.1235 54 H18 7.6472 -6.6360 9.6039 H 1 <0> 0.1261 55 H19 6.8352 -4.3670 9.0984 H 1 <0> 0.1263 56 H20 4.5343 -3.5743 10.1692 H 1 <0> 0.4086 57 H21 0.3165 -1.4152 15.0480 H 1 <0> 0.0613 58 H22 -0.9244 -0.7633 13.9509 H 1 <0> 0.0571 59 H23 -1.1045 -2.4005 14.6258 H 1 <0> 0.1016 60 H24 -1.2897 -3.2533 12.1223 H 1 <0> 0.0951 61 H25 -1.0959 -1.5531 11.6325 H 1 <0> 0.0641 62 H26 0.0174 -2.7923 11.0055 H 1 <0> 0.0459 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 2 44 1 7 2 45 1 8 3 9 am 9 3 4 1 10 4 5 1 11 4 46 1 12 4 47 1 13 5 6 1 14 5 48 1 15 5 49 1 16 6 7 am 17 6 11 am 18 7 8 2 19 7 9 1 20 9 10 2 21 11 12 2 22 11 13 am 23 13 14 1 24 13 50 1 25 14 15 1 26 14 16 1 27 14 22 1 28 16 21 ar 29 16 17 ar 30 17 18 ar 31 17 51 1 32 18 19 ar 33 18 52 1 34 19 20 ar 35 19 53 1 36 20 21 ar 37 20 54 1 38 21 55 1 39 22 23 2 40 22 24 am 41 24 25 1 42 24 56 1 43 25 26 1 44 25 30 1 45 25 27 1 46 27 28 1 47 27 35 1 48 27 29 1 49 29 30 am 50 29 32 1 51 30 31 2 52 32 33 1 53 32 34 1 54 32 38 1 55 34 35 1 56 34 36 1 57 34 37 1 58 36 57 1 59 36 58 1 60 36 59 1 61 37 60 1 62 37 61 1 63 37 62 1 64 38 39 2 65 38 40 1 @MOLECULE ZINC03831344 62 65 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 4.2743 0.0071 -0.2534 C.3 1 <0> -0.1713 2 C2 4.7112 1.1108 0.7120 C.3 1 <0> 0.1062 3 N1 5.0760 0.5164 2.0003 N.am 1 <0> -0.6019 4 C3 4.0587 0.3412 3.0374 C.3 1 <0> 0.0968 5 C4 4.2823 -0.9667 3.7911 C.3 1 <0> 0.0717 6 N2 5.6651 -1.0589 4.2603 N.am 1 <0> -0.5716 7 C5 6.6728 -0.5956 3.4940 C.2 1 <0> 0.5153 8 O1 7.8268 -0.7659 3.8267 O.2 1 <0> -0.4096 9 C6 6.3468 0.1271 2.2254 C.2 1 <0> 0.5196 10 O2 7.2157 0.3628 1.4117 O.2 1 <0> -0.4768 11 C7 5.9321 -1.6081 5.4618 C.2 1 <0> 0.7042 12 O3 7.0842 -1.7655 5.8156 O.2 1 <0> -0.5164 13 N3 4.9215 -1.9828 6.2710 N.am 1 <0> -0.7134 14 C8 5.2079 -2.4741 7.6211 C.3 1 <0> 0.1867 15 H1 6.1400 -3.0390 7.6121 H 1 <0> 0.1310 16 C9 5.3377 -1.3056 8.5639 C.ar 1 <0> -0.1039 17 C10 4.4769 -0.2296 8.4537 C.ar 1 <0> -0.0967 18 C11 4.5960 0.8422 9.3185 C.ar 1 <0> -0.1184 19 C12 5.5755 0.8378 10.2938 C.ar 1 <0> -0.1117 20 C13 6.4357 -0.2386 10.4047 C.ar 1 <0> -0.1141 21 C14 6.3139 -1.3123 9.5426 C.ar 1 <0> -0.0991 22 C15 4.0838 -3.3671 8.0797 C.2 1 <0> 0.5238 23 O4 3.1368 -3.5728 7.3505 O.2 1 <0> -0.5242 24 N4 4.1310 -3.9371 9.3000 N.am 1 <0> -0.6967 25 C16 3.0383 -4.8051 9.7458 C.3 1 <0> 0.0698 26 H2 2.0949 -4.5789 9.2489 H 1 <0> 0.1425 27 C17 2.9146 -4.8869 11.2682 C.3 1 <0> 0.1293 28 H3 3.6191 -4.2986 11.8560 H 1 <0> 0.1534 29 N5 3.2108 -6.3206 11.0591 N.am 1 <0> -0.5208 30 C18 3.3916 -6.2713 9.7139 C.2 1 <0> 0.5057 31 O5 3.7035 -7.0659 8.8524 O.2 1 <0> -0.3809 32 C19 2.2153 -7.2477 11.6019 C.3 1 <0> 0.0135 33 H4 2.4079 -7.4053 12.6631 H 1 <0> 0.1009 34 C20 0.7847 -6.6565 11.4173 C.3 1 <0> 0.0288 35 S1 1.1684 -4.8746 11.8539 S.3 1 <0> -0.3292 36 C21 -0.2128 -7.2761 12.3980 C.3 1 <0> -0.1206 37 C22 0.3025 -6.7871 9.9712 C.3 1 <0> -0.1402 38 C23 2.3091 -8.5646 10.8753 C.2 1 <0> 0.4974 39 O6 3.2812 -8.8104 10.1817 O.co2 1 <0> -0.6429 40 O7 1.4128 -9.3844 10.9810 O.co2 1 <0> -0.6796 41 H5 3.4139 -0.5184 0.1609 H 1 <0> 0.0603 42 H6 4.0029 0.4493 -1.2120 H 1 <0> 0.0721 43 H7 5.0949 -0.6959 -0.3969 H 1 <0> 0.0602 44 H8 5.5716 1.6363 0.2976 H 1 <0> 0.0909 45 H9 3.8906 1.8137 0.8555 H 1 <0> 0.0868 46 H10 4.1128 1.1741 3.7384 H 1 <0> 0.0843 47 H11 3.0721 0.3252 2.5742 H 1 <0> 0.1153 48 H12 3.6086 -1.0081 4.6471 H 1 <0> 0.1124 49 H13 4.0711 -1.8050 3.1272 H 1 <0> 0.0981 50 H14 4.0046 -1.9271 5.9595 H 1 <0> 0.4085 51 H15 3.7116 -0.2262 7.6916 H 1 <0> 0.1189 52 H16 3.9239 1.6832 9.2318 H 1 <0> 0.1233 53 H17 5.6690 1.6755 10.9690 H 1 <0> 0.1231 54 H18 7.2012 -0.2419 11.1665 H 1 <0> 0.1269 55 H19 6.9835 -2.1550 9.6316 H 1 <0> 0.1289 56 H20 4.8884 -3.7725 9.8832 H 1 <0> 0.4084 57 H21 0.1115 -7.0784 13.4197 H 1 <0> 0.0613 58 H22 -1.1984 -6.8388 12.2386 H 1 <0> 0.0570 59 H23 -0.2622 -8.3527 12.2345 H 1 <0> 0.1016 60 H24 0.2781 -7.8399 9.6900 H 1 <0> 0.0951 61 H25 -0.6981 -6.3640 9.8823 H 1 <0> 0.0641 62 H26 0.9839 -6.2504 9.3110 H 1 <0> 0.0460 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 1 6 2 44 1 7 2 45 1 8 3 9 am 9 3 4 1 10 4 5 1 11 4 46 1 12 4 47 1 13 5 6 1 14 5 48 1 15 5 49 1 16 6 7 am 17 6 11 am 18 7 8 2 19 7 9 1 20 9 10 2 21 11 12 2 22 11 13 am 23 13 14 1 24 13 50 1 25 14 15 1 26 14 16 1 27 14 22 1 28 16 21 ar 29 16 17 ar 30 17 18 ar 31 17 51 1 32 18 19 ar 33 18 52 1 34 19 20 ar 35 19 53 1 36 20 21 ar 37 20 54 1 38 21 55 1 39 22 23 2 40 22 24 am 41 24 25 1 42 24 56 1 43 25 26 1 44 25 30 1 45 25 27 1 46 27 28 1 47 27 35 1 48 27 29 1 49 29 30 am 50 29 32 1 51 30 31 2 52 32 33 1 53 32 34 1 54 32 38 1 55 34 35 1 56 34 36 1 57 34 37 1 58 36 57 1 59 36 58 1 60 36 59 1 61 37 60 1 62 37 61 1 63 37 62 1 64 38 39 2 65 38 40 1 @MOLECULE ZINC03831332 79 80 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6206 2.4760 0.0473 C.3 1 <0> -0.1215 2 C2 -0.3878 1.0359 0.4257 C.2 1 <0> -0.1178 3 C3 -1.4201 0.1822 0.4428 C.2 1 <0> -0.1113 4 C4 -1.2266 -1.2338 0.8086 C.2 1 <0> 0.4231 5 O1 -2.1729 -1.9956 0.8190 O.2 1 <0> -0.4169 6 C5 0.1236 -1.7225 1.1621 C.ar 1 <0> -0.1236 7 C6 0.3329 -3.0517 1.5098 C.ar 1 <0> -0.0674 8 C7 1.6085 -3.4850 1.8368 C.ar 1 <0> -0.0982 9 C8 2.6731 -2.6045 1.8192 C.ar 1 <0> -0.0989 10 C9 2.4802 -1.2757 1.4744 C.ar 1 <0> -0.0671 11 C10 1.2073 -0.8263 1.1442 C.ar 1 <0> -0.1257 12 C11 0.9747 0.5844 0.7664 C.2 1 <0> 0.4228 13 O2 1.9013 1.3697 0.7415 O.2 1 <0> -0.4215 14 C12 -2.7982 0.6753 0.0838 C.3 1 <0> -0.0587 15 C13 -3.0629 0.4084 -1.3756 C.2 1 <0> -0.1703 16 C14 -4.1245 -0.2694 -1.7354 C.2 1 <0> -0.1036 17 C15 -5.0086 -0.8967 -0.6886 C.3 1 <0> -0.1293 18 C16 -4.4618 -0.4217 -3.1963 C.3 1 <0> -0.0854 19 C17 -3.8912 -1.7427 -3.7164 C.3 1 <0> -0.1137 20 C18 -4.2337 -1.8974 -5.1995 C.3 1 <0> -0.1151 21 C19 -3.6631 -3.2183 -5.7196 C.3 1 <0> -0.0916 22 H1 -4.0265 -4.0394 -5.1017 H 1 <0> 0.0683 23 C20 -2.1349 -3.1725 -5.6597 C.3 1 <0> -0.1500 24 C21 -4.1105 -3.4324 -7.1669 C.3 1 <0> -0.1148 25 C22 -3.6452 -4.8089 -7.6463 C.3 1 <0> -0.1221 26 C23 -4.0927 -5.0230 -9.0936 C.3 1 <0> -0.1150 27 C24 -3.6273 -6.3995 -9.5729 C.3 1 <0> -0.0920 28 H2 -3.9914 -7.1650 -8.8877 H 1 <0> 0.0678 29 C25 -2.0983 -6.4357 -9.6124 C.3 1 <0> -0.1500 30 C26 -4.1801 -6.6651 -10.9746 C.3 1 <0> -0.1152 31 C27 -3.8200 -8.0889 -11.4035 C.3 1 <0> -0.1225 32 C28 -4.3727 -8.3546 -12.8052 C.3 1 <0> -0.1155 33 C29 -4.0126 -9.7784 -13.2341 C.3 1 <0> -0.0984 34 C30 -4.7229 -10.7808 -12.3222 C.3 1 <0> -0.1497 35 C31 -4.4556 -10.0025 -14.6813 C.3 1 <0> -0.1490 36 H3 0.3243 3.0182 0.0826 H 1 <0> 0.0811 37 H4 -1.0300 2.5248 -0.9617 H 1 <0> 0.0832 38 H5 -1.3243 2.9264 0.7472 H 1 <0> 0.0840 39 H6 -0.4954 -3.7445 1.5257 H 1 <0> 0.1435 40 H7 1.7712 -4.5178 2.1073 H 1 <0> 0.1389 41 H8 3.6623 -2.9538 2.0762 H 1 <0> 0.1391 42 H9 3.3162 -0.5920 1.4628 H 1 <0> 0.1436 43 H10 -3.5398 0.1538 0.6889 H 1 <0> 0.0947 44 H11 -2.8619 1.7466 0.2746 H 1 <0> 0.0942 45 H12 -2.3773 0.7760 -2.1247 H 1 <0> 0.1101 46 H13 -5.7229 -0.1576 -0.3258 H 1 <0> 0.0656 47 H14 -5.5465 -1.7386 -1.1244 H 1 <0> 0.0618 48 H15 -4.3957 -1.2477 0.1417 H 1 <0> 0.0790 49 H16 -5.5446 -0.4194 -3.3213 H 1 <0> 0.0705 50 H17 -4.0295 0.4068 -3.7573 H 1 <0> 0.0675 51 H18 -2.8084 -1.7450 -3.5913 H 1 <0> 0.0635 52 H19 -4.3236 -2.5712 -3.1553 H 1 <0> 0.0623 53 H20 -5.3165 -1.8950 -5.3245 H 1 <0> 0.0613 54 H21 -3.8014 -1.0688 -5.7605 H 1 <0> 0.0610 55 H22 -1.8162 -3.0199 -4.6285 H 1 <0> 0.0543 56 H23 -1.7284 -4.1135 -6.0302 H 1 <0> 0.0549 57 H24 -1.7715 -2.3514 -6.2776 H 1 <0> 0.0526 58 H25 -5.1976 -3.3764 -7.2232 H 1 <0> 0.0599 59 H26 -3.6737 -2.6603 -7.8003 H 1 <0> 0.0603 60 H27 -2.5581 -4.8648 -7.5900 H 1 <0> 0.0663 61 H28 -4.0821 -5.5809 -7.0129 H 1 <0> 0.0589 62 H29 -5.1798 -4.9670 -9.1499 H 1 <0> 0.0596 63 H30 -3.6558 -4.2509 -9.7270 H 1 <0> 0.0602 64 H31 -1.7343 -5.6702 -10.2976 H 1 <0> 0.0526 65 H32 -1.7045 -6.2465 -8.6138 H 1 <0> 0.0547 66 H33 -1.7668 -7.4163 -9.9539 H 1 <0> 0.0548 67 H34 -5.2642 -6.5517 -10.9652 H 1 <0> 0.0598 68 H35 -3.7465 -5.9534 -11.6771 H 1 <0> 0.0601 69 H36 -2.7359 -8.2023 -11.4130 H 1 <0> 0.0628 70 H37 -4.2536 -8.8006 -10.7010 H 1 <0> 0.0628 71 H38 -5.4568 -8.2412 -12.7958 H 1 <0> 0.0604 72 H39 -3.9391 -7.6428 -13.5077 H 1 <0> 0.0600 73 H40 -2.9343 -9.9189 -13.1583 H 1 <0> 0.0678 74 H41 -5.8011 -10.6403 -12.3980 H 1 <0> 0.0533 75 H42 -4.4663 -11.7951 -12.6278 H 1 <0> 0.0522 76 H43 -4.4072 -10.6211 -11.2912 H 1 <0> 0.0563 77 H44 -3.9496 -9.2884 -15.3310 H 1 <0> 0.0534 78 H45 -4.1990 -11.0169 -14.9869 H 1 <0> 0.0536 79 H46 -5.5338 -9.8620 -14.7571 H 1 <0> 0.0537 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 12 1 6 2 3 2 7 3 4 1 8 3 14 1 9 4 5 2 10 4 6 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 39 1 15 8 9 ar 16 8 40 1 17 9 10 ar 18 9 41 1 19 10 11 ar 20 10 42 1 21 11 12 1 22 12 13 2 23 14 15 1 24 14 43 1 25 14 44 1 26 15 16 2 27 15 45 1 28 16 17 1 29 16 18 1 30 17 46 1 31 17 47 1 32 17 48 1 33 18 19 1 34 18 49 1 35 18 50 1 36 19 20 1 37 19 51 1 38 19 52 1 39 20 21 1 40 20 53 1 41 20 54 1 42 21 22 1 43 21 23 1 44 21 24 1 45 23 55 1 46 23 56 1 47 23 57 1 48 24 25 1 49 24 58 1 50 24 59 1 51 25 26 1 52 25 60 1 53 25 61 1 54 26 27 1 55 26 62 1 56 26 63 1 57 27 28 1 58 27 29 1 59 27 30 1 60 29 64 1 61 29 65 1 62 29 66 1 63 30 31 1 64 30 67 1 65 30 68 1 66 31 32 1 67 31 69 1 68 31 70 1 69 32 33 1 70 32 71 1 71 32 72 1 72 33 34 1 73 33 35 1 74 33 73 1 75 34 74 1 76 34 75 1 77 34 76 1 78 35 77 1 79 35 78 1 80 35 79 1 @MOLECULE ZINC00057480 43 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1964 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0075 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1507 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.1416 5 H2 0.8116 -1.5829 -1.2198 H 1 <0> 0.1318 6 C4 -0.0771 -0.1029 -2.4745 C.ar 1 <0> -0.1529 7 C5 0.0941 1.1497 -3.0345 C.ar 1 <0> -0.0889 8 C6 -0.6341 1.5140 -4.1505 C.ar 1 <0> -0.1402 9 C7 -1.5374 0.6217 -4.7096 C.ar 1 <0> 0.1324 10 C8 -1.7070 -0.6346 -4.1460 C.ar 1 <0> -0.1406 11 C9 -0.9726 -0.9960 -3.0331 C.ar 1 <0> -0.0830 12 O1 -2.2553 0.9780 -5.8071 O.3 1 <0> -0.4970 13 O2 2.0188 0.0904 -1.3262 O.3 1 <0> -0.5456 14 N1 0.7126 -0.4907 1.1921 N.4 1 <0> -0.5038 15 C10 -0.0398 -0.1189 2.3978 C.3 1 <0> -0.0105 16 C11 0.7001 -0.6257 3.6373 C.3 1 <0> -0.0982 17 C12 -0.0717 -0.2443 4.8741 C.ar 1 <0> -0.1202 18 C13 0.1769 0.9647 5.4973 C.ar 1 <0> -0.0911 19 C14 -0.5290 1.3165 6.6315 C.ar 1 <0> -0.1427 20 C15 -1.4884 0.4558 7.1449 C.ar 1 <0> 0.1264 21 C16 -1.7363 -0.7565 6.5174 C.ar 1 <0> -0.1426 22 C17 -1.0313 -1.1013 5.3805 C.ar 1 <0> -0.0909 23 O3 -2.1838 0.7994 8.2607 O.3 1 <0> -0.4966 24 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0843 25 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.1129 26 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0910 27 H6 0.7975 1.8439 -2.5989 H 1 <0> 0.1274 28 H7 -0.5005 2.4927 -4.5871 H 1 <0> 0.1384 29 H8 -2.4096 -1.3309 -4.5794 H 1 <0> 0.1387 30 H9 -1.1011 -1.9755 -2.5967 H 1 <0> 0.1322 31 H10 -1.8251 0.7616 -6.6457 H 1 <0> 0.4027 32 H11 2.0123 1.0567 -1.3619 H 1 <0> 0.3866 33 H12 0.7982 -1.4950 1.1455 H 1 <0> 0.4292 34 H13 -0.1324 0.9660 2.4481 H 1 <0> 0.1345 35 H14 -1.0328 -0.5668 2.3589 H 1 <0> 0.1336 36 H15 0.7927 -1.7106 3.5869 H 1 <0> 0.0969 37 H16 1.6931 -0.1778 3.6761 H 1 <0> 0.0968 38 H17 0.9238 1.6344 5.0973 H 1 <0> 0.1293 39 H18 -0.3339 2.2606 7.1184 H 1 <0> 0.1361 40 H19 -2.4826 -1.4282 6.9151 H 1 <0> 0.1362 41 H20 -1.2270 -2.0429 4.8892 H 1 <0> 0.1294 42 H21 -3.0005 1.2851 8.0812 H 1 <0> 0.3995 43 H22 1.6317 -0.0761 1.2281 H 1 <0> 0.4301 @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 14 1 8 4 5 1 9 4 6 1 10 4 13 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 27 1 15 8 9 ar 16 8 28 1 17 9 10 ar 18 9 12 1 19 10 11 ar 20 10 29 1 21 11 30 1 22 12 31 1 23 13 32 1 24 14 15 1 25 14 33 1 26 14 43 1 27 15 16 1 28 15 34 1 29 15 35 1 30 16 17 1 31 16 36 1 32 16 37 1 33 17 22 ar 34 17 18 ar 35 18 19 ar 36 18 38 1 37 19 20 ar 38 19 39 1 39 20 21 ar 40 20 23 1 41 21 22 ar 42 21 40 1 43 22 41 1 44 23 42 1 @MOLECULE ZINC03831331 79 80 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6206 2.4760 0.0473 C.3 1 <0> -0.1215 2 C2 -0.3878 1.0359 0.4257 C.2 1 <0> -0.1178 3 C3 -1.4201 0.1822 0.4428 C.2 1 <0> -0.1113 4 C4 -1.2266 -1.2338 0.8086 C.2 1 <0> 0.4232 5 O1 -2.1729 -1.9956 0.8190 O.2 1 <0> -0.4169 6 C5 0.1236 -1.7225 1.1621 C.ar 1 <0> -0.1236 7 C6 0.3329 -3.0517 1.5098 C.ar 1 <0> -0.0675 8 C7 1.6085 -3.4850 1.8368 C.ar 1 <0> -0.0982 9 C8 2.6731 -2.6045 1.8192 C.ar 1 <0> -0.0989 10 C9 2.4802 -1.2757 1.4744 C.ar 1 <0> -0.0671 11 C10 1.2073 -0.8263 1.1442 C.ar 1 <0> -0.1258 12 C11 0.9747 0.5844 0.7664 C.2 1 <0> 0.4228 13 O2 1.9013 1.3697 0.7415 O.2 1 <0> -0.4216 14 C12 -2.7982 0.6753 0.0838 C.3 1 <0> -0.0587 15 C13 -3.0629 0.4084 -1.3756 C.2 1 <0> -0.1703 16 C14 -4.1245 -0.2694 -1.7354 C.2 1 <0> -0.1037 17 C15 -5.0086 -0.8967 -0.6886 C.3 1 <0> -0.1292 18 C16 -4.4618 -0.4217 -3.1963 C.3 1 <0> -0.0854 19 C17 -3.8912 -1.7427 -3.7164 C.3 1 <0> -0.1136 20 C18 -4.2337 -1.8974 -5.1995 C.3 1 <0> -0.1151 21 C19 -3.6631 -3.2183 -5.7196 C.3 1 <0> -0.0916 22 H1 -2.5934 -3.2579 -5.5141 H 1 <0> 0.0674 23 C20 -4.3606 -4.3861 -5.0192 C.3 1 <0> -0.1503 24 C21 -3.8965 -3.3157 -7.2285 C.3 1 <0> -0.1148 25 C22 -3.2177 -4.5757 -7.7693 C.3 1 <0> -0.1219 26 C23 -3.4511 -4.6732 -9.2782 C.3 1 <0> -0.1150 27 C24 -2.7723 -5.9332 -9.8190 C.3 1 <0> -0.0920 28 H2 -3.1284 -6.8031 -9.2671 H 1 <0> 0.0677 29 C25 -1.2567 -5.8081 -9.6511 C.3 1 <0> -0.1502 30 C26 -3.1093 -6.0974 -11.3024 C.3 1 <0> -0.1152 31 C27 -2.5349 -7.4206 -11.8124 C.3 1 <0> -0.1225 32 C28 -2.8719 -7.5848 -13.2958 C.3 1 <0> -0.1155 33 C29 -2.2975 -8.9080 -13.8058 C.3 1 <0> -0.0984 34 C30 -2.9958 -10.0726 -13.1008 C.3 1 <0> -0.1497 35 C31 -2.5254 -9.0149 -15.3150 C.3 1 <0> -0.1490 36 H3 0.3243 3.0182 0.0826 H 1 <0> 0.0811 37 H4 -1.0300 2.5248 -0.9617 H 1 <0> 0.0833 38 H5 -1.3243 2.9264 0.7472 H 1 <0> 0.0840 39 H6 -0.4954 -3.7445 1.5257 H 1 <0> 0.1435 40 H7 1.7712 -4.5178 2.1073 H 1 <0> 0.1389 41 H8 3.6623 -2.9538 2.0762 H 1 <0> 0.1391 42 H9 3.3162 -0.5920 1.4628 H 1 <0> 0.1436 43 H10 -3.5398 0.1538 0.6889 H 1 <0> 0.0947 44 H11 -2.8619 1.7466 0.2746 H 1 <0> 0.0942 45 H12 -2.3773 0.7760 -2.1247 H 1 <0> 0.1101 46 H13 -5.7229 -0.1576 -0.3258 H 1 <0> 0.0656 47 H14 -5.5465 -1.7386 -1.1244 H 1 <0> 0.0617 48 H15 -4.3957 -1.2477 0.1417 H 1 <0> 0.0790 49 H16 -5.5446 -0.4194 -3.3213 H 1 <0> 0.0706 50 H17 -4.0295 0.4068 -3.7573 H 1 <0> 0.0673 51 H18 -2.8084 -1.7450 -3.5913 H 1 <0> 0.0595 52 H19 -4.3236 -2.5712 -3.1553 H 1 <0> 0.0661 53 H20 -5.3165 -1.8950 -5.3245 H 1 <0> 0.0618 54 H21 -3.8014 -1.0688 -5.7605 H 1 <0> 0.0605 55 H22 -3.9541 -5.3271 -5.3897 H 1 <0> 0.0550 56 H23 -4.1943 -4.3167 -3.9442 H 1 <0> 0.0552 57 H24 -5.4303 -4.3464 -5.2247 H 1 <0> 0.0530 58 H25 -4.9669 -3.3655 -7.4282 H 1 <0> 0.0604 59 H26 -3.4759 -2.4376 -7.7187 H 1 <0> 0.0597 60 H27 -2.1473 -4.5259 -7.5697 H 1 <0> 0.0624 61 H28 -3.6382 -5.4538 -7.2791 H 1 <0> 0.0627 62 H29 -4.5215 -4.7230 -9.4779 H 1 <0> 0.0598 63 H30 -3.0306 -3.7951 -9.7684 H 1 <0> 0.0600 64 H31 -0.9006 -4.9382 -10.2030 H 1 <0> 0.0526 65 H32 -1.0166 -5.6911 -8.5943 H 1 <0> 0.0548 66 H33 -0.7731 -6.7058 -10.0363 H 1 <0> 0.0548 67 H34 -4.1916 -6.0974 -11.4313 H 1 <0> 0.0598 68 H35 -2.6762 -5.2717 -11.8669 H 1 <0> 0.0601 69 H36 -1.4525 -7.4206 -11.6835 H 1 <0> 0.0628 70 H37 -2.9680 -8.2463 -11.2479 H 1 <0> 0.0627 71 H38 -3.9542 -7.5848 -13.4247 H 1 <0> 0.0604 72 H39 -2.4388 -6.7591 -13.8603 H 1 <0> 0.0600 73 H40 -1.2285 -8.9448 -13.5963 H 1 <0> 0.0678 74 H41 -4.0648 -10.0357 -13.3103 H 1 <0> 0.0533 75 H42 -2.5866 -11.0152 -13.4642 H 1 <0> 0.0522 76 H43 -2.8334 -9.9964 -12.0257 H 1 <0> 0.0563 77 H44 -2.0279 -8.1853 -15.8172 H 1 <0> 0.0534 78 H45 -2.1162 -9.9576 -15.6783 H 1 <0> 0.0536 79 H46 -3.5945 -8.9781 -15.5245 H 1 <0> 0.0537 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 12 1 6 2 3 2 7 3 4 1 8 3 14 1 9 4 5 2 10 4 6 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 39 1 15 8 9 ar 16 8 40 1 17 9 10 ar 18 9 41 1 19 10 11 ar 20 10 42 1 21 11 12 1 22 12 13 2 23 14 15 1 24 14 43 1 25 14 44 1 26 15 16 2 27 15 45 1 28 16 17 1 29 16 18 1 30 17 46 1 31 17 47 1 32 17 48 1 33 18 19 1 34 18 49 1 35 18 50 1 36 19 20 1 37 19 51 1 38 19 52 1 39 20 21 1 40 20 53 1 41 20 54 1 42 21 22 1 43 21 23 1 44 21 24 1 45 23 55 1 46 23 56 1 47 23 57 1 48 24 25 1 49 24 58 1 50 24 59 1 51 25 26 1 52 25 60 1 53 25 61 1 54 26 27 1 55 26 62 1 56 26 63 1 57 27 28 1 58 27 29 1 59 27 30 1 60 29 64 1 61 29 65 1 62 29 66 1 63 30 31 1 64 30 67 1 65 30 68 1 66 31 32 1 67 31 69 1 68 31 70 1 69 32 33 1 70 32 71 1 71 32 72 1 72 33 34 1 73 33 35 1 74 33 73 1 75 34 74 1 76 34 75 1 77 34 76 1 78 35 77 1 79 35 78 1 80 35 79 1 @MOLECULE ZINC00057466 39 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1687 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0970 3 N1 -1.3723 -0.5112 0.0124 N.pl3 1 <0> -0.4733 4 C3 -1.9655 -0.7346 1.1941 C.2 1 <0> 0.1380 5 C4 -3.2576 -1.2111 1.2923 C.2 1 <0> -0.2655 6 C5 -4.0111 -1.4837 0.0539 C.2 1 <0> 0.4254 7 O1 -5.1542 -1.9046 0.0836 O.2 1 <0> -0.4359 8 C6 -3.3207 -1.2241 -1.2179 C.ar 1 <0> -0.3281 9 C7 -1.9999 -0.7320 -1.1865 C.ar 1 <0> 0.4663 10 N2 -1.3859 -0.4957 -2.3405 N.ar 1 <0> -0.6097 11 C8 -2.0077 -0.7149 -3.4892 C.ar 1 <0> 0.5975 12 N3 -3.2528 -1.1732 -3.5511 N.ar 1 <0> -0.5982 13 C9 -3.9342 -1.4452 -2.4515 C.ar 1 <0> 0.2742 14 N4 -1.3363 -0.4568 -4.6669 N.pl3 1 <0> -0.6041 15 C10 0.0460 0.0463 -4.6549 C.3 1 <0> 0.1056 16 C11 0.8893 -0.8282 -5.5886 C.3 1 <0> -0.0219 17 N5 0.2684 -0.8626 -6.9188 N.4 1 <0> -0.5050 18 C12 -1.0434 -1.5179 -6.8416 C.3 1 <0> -0.0216 19 C13 -1.9805 -0.6829 -5.9699 C.3 1 <0> 0.1058 20 C14 -3.8700 -1.4427 2.6049 C.2 1 <0> 0.5334 21 O2 -3.2347 -1.2132 3.6257 O.co2 1 <0> -0.6937 22 O3 -5.0163 -1.8654 2.6795 O.co2 1 <0> -0.6561 23 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0742 24 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0579 25 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0668 26 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0935 27 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0950 28 H6 -1.4132 -0.5352 2.1006 H 1 <0> 0.1794 29 H7 -4.9462 -1.8182 -2.5064 H 1 <0> 0.1881 30 H8 0.0632 1.0784 -5.0050 H 1 <0> 0.0906 31 H9 0.4464 -0.0068 -3.6425 H 1 <0> 0.1400 32 H10 1.8939 -0.4125 -5.6671 H 1 <0> 0.1450 33 H11 0.9449 -1.8401 -5.1872 H 1 <0> 0.1340 34 H12 0.1525 0.0802 -7.2590 H 1 <0> 0.4276 35 H13 -1.4630 -1.6104 -7.8433 H 1 <0> 0.1461 36 H14 -0.9293 -2.5089 -6.4022 H 1 <0> 0.1342 37 H15 -2.9193 -1.2179 -5.8265 H 1 <0> 0.1441 38 H16 -2.1715 0.2743 -6.4551 H 1 <0> 0.0904 39 H17 0.8625 -1.3757 -7.5528 H 1 <0> 0.4315 @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 9 1 9 3 4 1 10 4 5 2 11 4 28 1 12 5 6 1 13 5 20 1 14 6 7 2 15 6 8 1 16 8 13 ar 17 8 9 ar 18 9 10 ar 19 10 11 ar 20 11 12 ar 21 11 14 1 22 12 13 ar 23 13 29 1 24 14 19 1 25 14 15 1 26 15 16 1 27 15 30 1 28 15 31 1 29 16 17 1 30 16 32 1 31 16 33 1 32 17 18 1 33 17 34 1 34 17 39 1 35 18 19 1 36 18 35 1 37 18 36 1 38 19 37 1 39 19 38 1 40 20 21 2 41 20 22 1 @MOLECULE ZINC03831330 79 80 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6206 2.4760 0.0473 C.3 1 <0> -0.1215 2 C2 -0.3878 1.0359 0.4257 C.2 1 <0> -0.1178 3 C3 -1.4201 0.1822 0.4428 C.2 1 <0> -0.1113 4 C4 -1.2266 -1.2338 0.8086 C.2 1 <0> 0.4232 5 O1 -2.1729 -1.9956 0.8190 O.2 1 <0> -0.4169 6 C5 0.1236 -1.7225 1.1621 C.ar 1 <0> -0.1236 7 C6 0.3329 -3.0517 1.5098 C.ar 1 <0> -0.0675 8 C7 1.6085 -3.4850 1.8368 C.ar 1 <0> -0.0982 9 C8 2.6731 -2.6045 1.8192 C.ar 1 <0> -0.0989 10 C9 2.4802 -1.2757 1.4744 C.ar 1 <0> -0.0671 11 C10 1.2073 -0.8263 1.1442 C.ar 1 <0> -0.1257 12 C11 0.9747 0.5844 0.7664 C.2 1 <0> 0.4228 13 O2 1.9013 1.3697 0.7415 O.2 1 <0> -0.4215 14 C12 -2.7982 0.6753 0.0838 C.3 1 <0> -0.0587 15 C13 -3.0629 0.4084 -1.3756 C.2 1 <0> -0.1703 16 C14 -4.1245 -0.2694 -1.7354 C.2 1 <0> -0.1036 17 C15 -5.0086 -0.8967 -0.6886 C.3 1 <0> -0.1292 18 C16 -4.4618 -0.4217 -3.1963 C.3 1 <0> -0.0854 19 C17 -3.8912 -1.7427 -3.7164 C.3 1 <0> -0.1137 20 C18 -4.2337 -1.8974 -5.1995 C.3 1 <0> -0.1151 21 C19 -3.6631 -3.2183 -5.7196 C.3 1 <0> -0.0916 22 H1 -4.0265 -4.0394 -5.1017 H 1 <0> 0.0682 23 C20 -2.1349 -3.1725 -5.6597 C.3 1 <0> -0.1502 24 C21 -4.1105 -3.4324 -7.1669 C.3 1 <0> -0.1148 25 C22 -3.6452 -4.8089 -7.6463 C.3 1 <0> -0.1219 26 C23 -4.0927 -5.0230 -9.0936 C.3 1 <0> -0.1150 27 C24 -3.6273 -6.3995 -9.5729 C.3 1 <0> -0.0920 28 H2 -2.5499 -6.4876 -9.4335 H 1 <0> 0.0676 29 C25 -4.3369 -7.4877 -8.7647 C.3 1 <0> -0.1500 30 C26 -3.9649 -6.5639 -11.0562 C.3 1 <0> -0.1152 31 C27 -3.3899 -7.8868 -11.5664 C.3 1 <0> -0.1226 32 C28 -3.7274 -8.0513 -13.0496 C.3 1 <0> -0.1155 33 C29 -3.1525 -9.3742 -13.5598 C.3 1 <0> -0.0984 34 C30 -3.8499 -10.5392 -12.8544 C.3 1 <0> -0.1496 35 C31 -3.3810 -9.4814 -15.0688 C.3 1 <0> -0.1490 36 H3 0.3243 3.0182 0.0826 H 1 <0> 0.0811 37 H4 -1.0300 2.5248 -0.9617 H 1 <0> 0.0832 38 H5 -1.3243 2.9264 0.7472 H 1 <0> 0.0840 39 H6 -0.4954 -3.7445 1.5257 H 1 <0> 0.1435 40 H7 1.7712 -4.5178 2.1073 H 1 <0> 0.1389 41 H8 3.6623 -2.9538 2.0762 H 1 <0> 0.1391 42 H9 3.3162 -0.5920 1.4628 H 1 <0> 0.1436 43 H10 -3.5398 0.1538 0.6889 H 1 <0> 0.0947 44 H11 -2.8619 1.7466 0.2746 H 1 <0> 0.0942 45 H12 -2.3773 0.7760 -2.1247 H 1 <0> 0.1101 46 H13 -5.7229 -0.1576 -0.3258 H 1 <0> 0.0656 47 H14 -5.5465 -1.7386 -1.1244 H 1 <0> 0.0618 48 H15 -4.3957 -1.2477 0.1417 H 1 <0> 0.0790 49 H16 -5.5446 -0.4194 -3.3213 H 1 <0> 0.0705 50 H17 -4.0295 0.4068 -3.7573 H 1 <0> 0.0675 51 H18 -2.8084 -1.7450 -3.5913 H 1 <0> 0.0635 52 H19 -4.3236 -2.5712 -3.1553 H 1 <0> 0.0622 53 H20 -5.3165 -1.8950 -5.3245 H 1 <0> 0.0613 54 H21 -3.8014 -1.0688 -5.7605 H 1 <0> 0.0610 55 H22 -1.8162 -3.0199 -4.6285 H 1 <0> 0.0543 56 H23 -1.7284 -4.1135 -6.0302 H 1 <0> 0.0551 57 H24 -1.7715 -2.3514 -6.2776 H 1 <0> 0.0526 58 H25 -5.1976 -3.3764 -7.2232 H 1 <0> 0.0600 59 H26 -3.6737 -2.6603 -7.8003 H 1 <0> 0.0601 60 H27 -2.5581 -4.8648 -7.5900 H 1 <0> 0.0625 61 H28 -4.0821 -5.5809 -7.0129 H 1 <0> 0.0627 62 H29 -5.1798 -4.9670 -9.1499 H 1 <0> 0.0602 63 H30 -3.6558 -4.2509 -9.7270 H 1 <0> 0.0596 64 H31 -5.4144 -7.3995 -8.9041 H 1 <0> 0.0527 65 H32 -4.0054 -8.4683 -9.1062 H 1 <0> 0.0546 66 H33 -4.0965 -7.3705 -7.7080 H 1 <0> 0.0550 67 H34 -5.0473 -6.5646 -11.1846 H 1 <0> 0.0604 68 H35 -3.5325 -5.7380 -11.6209 H 1 <0> 0.0596 69 H36 -2.3075 -7.8862 -11.4379 H 1 <0> 0.0590 70 H37 -3.8223 -8.7128 -11.0016 H 1 <0> 0.0666 71 H38 -4.8099 -8.0520 -13.1780 H 1 <0> 0.0606 72 H39 -3.2951 -7.2254 -13.6144 H 1 <0> 0.0599 73 H40 -2.0834 -9.4104 -13.3507 H 1 <0> 0.0678 74 H41 -4.9190 -10.5030 -13.0634 H 1 <0> 0.0534 75 H42 -3.4403 -11.4816 -13.2179 H 1 <0> 0.0523 76 H43 -3.6871 -10.4628 -11.7793 H 1 <0> 0.0561 77 H44 -2.8842 -8.6515 -15.5714 H 1 <0> 0.0533 78 H45 -2.9715 -10.4238 -15.4323 H 1 <0> 0.0536 79 H46 -4.4502 -9.4452 -15.2779 H 1 <0> 0.0537 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 12 1 6 2 3 2 7 3 4 1 8 3 14 1 9 4 5 2 10 4 6 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 39 1 15 8 9 ar 16 8 40 1 17 9 10 ar 18 9 41 1 19 10 11 ar 20 10 42 1 21 11 12 1 22 12 13 2 23 14 15 1 24 14 43 1 25 14 44 1 26 15 16 2 27 15 45 1 28 16 17 1 29 16 18 1 30 17 46 1 31 17 47 1 32 17 48 1 33 18 19 1 34 18 49 1 35 18 50 1 36 19 20 1 37 19 51 1 38 19 52 1 39 20 21 1 40 20 53 1 41 20 54 1 42 21 22 1 43 21 23 1 44 21 24 1 45 23 55 1 46 23 56 1 47 23 57 1 48 24 25 1 49 24 58 1 50 24 59 1 51 25 26 1 52 25 60 1 53 25 61 1 54 26 27 1 55 26 62 1 56 26 63 1 57 27 28 1 58 27 29 1 59 27 30 1 60 29 64 1 61 29 65 1 62 29 66 1 63 30 31 1 64 30 67 1 65 30 68 1 66 31 32 1 67 31 69 1 68 31 70 1 69 32 33 1 70 32 71 1 71 32 72 1 72 33 34 1 73 33 35 1 74 33 73 1 75 34 74 1 76 34 75 1 77 34 76 1 78 35 77 1 79 35 78 1 80 35 79 1 @MOLECULE ZINC00057455 51 53 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1078 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1207 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.1050 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.0924 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1079 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1152 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.1936 8 C8 4.1714 -0.9633 1.3989 C.3 1 <0> -0.1720 9 C9 4.2237 0.3620 2.1617 C.3 1 <0> -0.0073 10 N1 4.6656 0.1161 3.5409 N.4 1 <0> -0.3940 11 C10 6.0900 -0.3046 3.5551 C.3 1 <0> -0.0081 12 C11 6.5425 0.0246 4.9999 C.3 1 <0> -0.1455 13 C12 5.7969 1.3444 5.3034 C.3 1 <0> -0.1448 14 C13 4.6071 1.3681 4.3261 C.3 1 <0> -0.0087 15 C14 3.5388 -2.0427 -0.7637 C.3 1 <0> -0.1093 16 C15 4.8740 -2.7896 -0.7815 C.3 1 <0> -0.1199 17 C16 4.7017 -4.1252 -1.5076 C.3 1 <0> -0.1189 18 C17 4.2415 -3.8691 -2.9441 C.3 1 <0> -0.1234 19 C18 2.9063 -3.1222 -2.9264 C.3 1 <0> -0.1223 20 C19 3.0786 -1.7866 -2.2002 C.3 1 <0> -0.1108 21 O1 4.6894 0.0820 -0.7176 O.3 1 <0> -0.5454 22 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1272 23 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1264 24 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1269 25 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1268 26 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1283 27 H6 3.4701 -1.6378 1.8903 H 1 <0> 0.0969 28 H7 5.1631 -1.4154 1.3876 H 1 <0> 0.0952 29 H8 4.9250 1.0365 1.6703 H 1 <0> 0.1349 30 H9 3.2320 0.8141 2.1730 H 1 <0> 0.1328 31 H10 6.1776 -1.3732 3.3586 H 1 <0> 0.1333 32 H11 6.6679 0.2694 2.8307 H 1 <0> 0.1337 33 H12 6.2329 -0.7608 5.6894 H 1 <0> 0.0977 34 H13 7.6216 0.1728 5.0418 H 1 <0> 0.1164 35 H14 5.4405 1.3493 6.3335 H 1 <0> 0.1050 36 H15 6.4506 2.1980 5.1244 H 1 <0> 0.1038 37 H16 4.6898 2.2277 3.6610 H 1 <0> 0.1303 38 H17 3.6707 1.4142 4.8821 H 1 <0> 0.1314 39 H18 2.7927 -2.6447 -0.2450 H 1 <0> 0.0839 40 H19 5.6202 -2.1877 -1.3001 H 1 <0> 0.0661 41 H20 5.2019 -2.9721 0.2419 H 1 <0> 0.0597 42 H21 5.6529 -4.6573 -1.5202 H 1 <0> 0.0659 43 H22 3.9555 -4.7272 -0.9889 H 1 <0> 0.0632 44 H23 4.9877 -3.2672 -3.4628 H 1 <0> 0.0633 45 H24 4.1187 -4.8206 -3.4614 H 1 <0> 0.0654 46 H25 2.5785 -2.9397 -3.9498 H 1 <0> 0.0663 47 H26 2.1601 -3.7241 -2.4077 H 1 <0> 0.0610 48 H27 2.1274 -1.2545 -2.1876 H 1 <0> 0.0676 49 H28 3.8248 -1.1847 -2.7189 H 1 <0> 0.0705 50 H29 5.5625 -0.3307 -0.7670 H 1 <0> 0.3810 51 H30 4.0886 -0.5914 3.9706 H 1 <0> 0.4249 @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 15 1 15 7 21 1 16 8 9 1 17 8 27 1 18 8 28 1 19 9 10 1 20 9 29 1 21 9 30 1 22 10 14 1 23 10 11 1 24 10 51 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 37 1 35 14 38 1 36 15 20 1 37 15 16 1 38 15 39 1 39 16 17 1 40 16 40 1 41 16 41 1 42 17 18 1 43 17 42 1 44 17 43 1 45 18 19 1 46 18 44 1 47 18 45 1 48 19 20 1 49 19 46 1 50 19 47 1 51 20 48 1 52 20 49 1 53 21 50 1 @MOLECULE ZINC03831329 79 80 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6206 2.4760 0.0473 C.3 1 <0> -0.1214 2 C2 -0.3878 1.0359 0.4257 C.2 1 <0> -0.1178 3 C3 -1.4201 0.1822 0.4428 C.2 1 <0> -0.1114 4 C4 -1.2266 -1.2338 0.8086 C.2 1 <0> 0.4232 5 O1 -2.1729 -1.9956 0.8190 O.2 1 <0> -0.4169 6 C5 0.1236 -1.7225 1.1621 C.ar 1 <0> -0.1236 7 C6 0.3329 -3.0517 1.5098 C.ar 1 <0> -0.0674 8 C7 1.6085 -3.4850 1.8368 C.ar 1 <0> -0.0982 9 C8 2.6731 -2.6045 1.8192 C.ar 1 <0> -0.0989 10 C9 2.4802 -1.2757 1.4744 C.ar 1 <0> -0.0671 11 C10 1.2073 -0.8263 1.1442 C.ar 1 <0> -0.1257 12 C11 0.9747 0.5844 0.7664 C.2 1 <0> 0.4228 13 O2 1.9013 1.3697 0.7415 O.2 1 <0> -0.4216 14 C12 -2.7982 0.6753 0.0838 C.3 1 <0> -0.0587 15 C13 -3.0629 0.4084 -1.3756 C.2 1 <0> -0.1703 16 C14 -4.1245 -0.2694 -1.7354 C.2 1 <0> -0.1037 17 C15 -5.0086 -0.8967 -0.6886 C.3 1 <0> -0.1292 18 C16 -4.4618 -0.4217 -3.1963 C.3 1 <0> -0.0854 19 C17 -3.8912 -1.7427 -3.7164 C.3 1 <0> -0.1137 20 C18 -4.2337 -1.8974 -5.1995 C.3 1 <0> -0.1151 21 C19 -3.6631 -3.2183 -5.7196 C.3 1 <0> -0.0917 22 H1 -2.5934 -3.2579 -5.5141 H 1 <0> 0.0675 23 C20 -4.3606 -4.3861 -5.0192 C.3 1 <0> -0.1502 24 C21 -3.8965 -3.3157 -7.2285 C.3 1 <0> -0.1148 25 C22 -3.2177 -4.5757 -7.7693 C.3 1 <0> -0.1221 26 C23 -3.4511 -4.6732 -9.2782 C.3 1 <0> -0.1150 27 C24 -2.7723 -5.9332 -9.8190 C.3 1 <0> -0.0922 28 H2 -1.7182 -5.9254 -9.5419 H 1 <0> 0.0677 29 C25 -3.4469 -7.1711 -9.2243 C.3 1 <0> -0.1499 30 C26 -2.8987 -5.9663 -11.3434 C.3 1 <0> -0.1152 31 C27 -2.1142 -7.1588 -11.8944 C.3 1 <0> -0.1227 32 C28 -2.2406 -7.1919 -13.4188 C.3 1 <0> -0.1155 33 C29 -1.4561 -8.3844 -13.9698 C.3 1 <0> -0.0984 34 C30 -2.0967 -9.6854 -13.4822 C.3 1 <0> -0.1496 35 C31 -1.4785 -8.3468 -15.4992 C.3 1 <0> -0.1490 36 H3 0.3243 3.0182 0.0826 H 1 <0> 0.0811 37 H4 -1.0300 2.5248 -0.9617 H 1 <0> 0.0833 38 H5 -1.3243 2.9264 0.7472 H 1 <0> 0.0840 39 H6 -0.4954 -3.7445 1.5257 H 1 <0> 0.1435 40 H7 1.7712 -4.5178 2.1073 H 1 <0> 0.1389 41 H8 3.6623 -2.9538 2.0762 H 1 <0> 0.1391 42 H9 3.3162 -0.5920 1.4628 H 1 <0> 0.1437 43 H10 -3.5398 0.1538 0.6889 H 1 <0> 0.0947 44 H11 -2.8619 1.7466 0.2746 H 1 <0> 0.0942 45 H12 -2.3773 0.7760 -2.1247 H 1 <0> 0.1101 46 H13 -5.7229 -0.1576 -0.3258 H 1 <0> 0.0656 47 H14 -5.5465 -1.7386 -1.1244 H 1 <0> 0.0617 48 H15 -4.3957 -1.2477 0.1417 H 1 <0> 0.0790 49 H16 -5.5446 -0.4194 -3.3213 H 1 <0> 0.0706 50 H17 -4.0295 0.4068 -3.7573 H 1 <0> 0.0673 51 H18 -2.8084 -1.7450 -3.5913 H 1 <0> 0.0595 52 H19 -4.3236 -2.5712 -3.1553 H 1 <0> 0.0661 53 H20 -5.3165 -1.8950 -5.3245 H 1 <0> 0.0618 54 H21 -3.8014 -1.0688 -5.7605 H 1 <0> 0.0605 55 H22 -3.9541 -5.3271 -5.3897 H 1 <0> 0.0548 56 H23 -4.1943 -4.3167 -3.9442 H 1 <0> 0.0552 57 H24 -5.4303 -4.3464 -5.2247 H 1 <0> 0.0531 58 H25 -4.9669 -3.3655 -7.4282 H 1 <0> 0.0606 59 H26 -3.4759 -2.4376 -7.7187 H 1 <0> 0.0595 60 H27 -2.1473 -4.5259 -7.5697 H 1 <0> 0.0586 61 H28 -3.6382 -5.4538 -7.2791 H 1 <0> 0.0666 62 H29 -4.5215 -4.7230 -9.4779 H 1 <0> 0.0603 63 H30 -3.0306 -3.7951 -9.7684 H 1 <0> 0.0595 64 H31 -4.5010 -7.1788 -9.5015 H 1 <0> 0.0528 65 H32 -2.9633 -8.0687 -9.6096 H 1 <0> 0.0546 66 H33 -3.3568 -7.1475 -8.1383 H 1 <0> 0.0548 67 H34 -3.9488 -6.0637 -11.6189 H 1 <0> 0.0604 68 H35 -2.4974 -5.0431 -11.7614 H 1 <0> 0.0596 69 H36 -1.0641 -7.0615 -11.6189 H 1 <0> 0.0590 70 H37 -2.5154 -8.0821 -11.4764 H 1 <0> 0.0666 71 H38 -3.2907 -7.2892 -13.6943 H 1 <0> 0.0606 72 H39 -1.8393 -6.2687 -13.8368 H 1 <0> 0.0599 73 H40 -0.4249 -8.3338 -13.6201 H 1 <0> 0.0678 74 H41 -3.1279 -9.7360 -13.8318 H 1 <0> 0.0534 75 H42 -1.5378 -10.5350 -13.8747 H 1 <0> 0.0523 76 H43 -2.0808 -9.7122 -12.3926 H 1 <0> 0.0561 77 H44 -1.0221 -7.4199 -15.8465 H 1 <0> 0.0533 78 H45 -0.9196 -9.1963 -15.8917 H 1 <0> 0.0536 79 H46 -2.5096 -8.3974 -15.8488 H 1 <0> 0.0537 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 12 1 6 2 3 2 7 3 4 1 8 3 14 1 9 4 5 2 10 4 6 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 39 1 15 8 9 ar 16 8 40 1 17 9 10 ar 18 9 41 1 19 10 11 ar 20 10 42 1 21 11 12 1 22 12 13 2 23 14 15 1 24 14 43 1 25 14 44 1 26 15 16 2 27 15 45 1 28 16 17 1 29 16 18 1 30 17 46 1 31 17 47 1 32 17 48 1 33 18 19 1 34 18 49 1 35 18 50 1 36 19 20 1 37 19 51 1 38 19 52 1 39 20 21 1 40 20 53 1 41 20 54 1 42 21 22 1 43 21 23 1 44 21 24 1 45 23 55 1 46 23 56 1 47 23 57 1 48 24 25 1 49 24 58 1 50 24 59 1 51 25 26 1 52 25 60 1 53 25 61 1 54 26 27 1 55 26 62 1 56 26 63 1 57 27 28 1 58 27 29 1 59 27 30 1 60 29 64 1 61 29 65 1 62 29 66 1 63 30 31 1 64 30 67 1 65 30 68 1 66 31 32 1 67 31 69 1 68 31 70 1 69 32 33 1 70 32 71 1 71 32 72 1 72 33 34 1 73 33 35 1 74 33 73 1 75 34 74 1 76 34 75 1 77 34 76 1 78 35 77 1 79 35 78 1 80 35 79 1 @MOLECULE ZINC03831328 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1172 1.3276 0.1085 C.3 1 <0> -0.1513 2 C2 0.0424 -0.1939 0.0857 C.3 1 <0> -0.0401 3 C3 -1.2693 -0.8645 0.4177 C.3 1 <0> -0.1288 4 C4 -1.2965 -0.8305 1.9764 C.3 1 <0> 0.0082 5 N1 0.0421 -0.3007 2.4071 N.4 1 <0> -0.3830 6 C5 0.9022 -0.6778 1.3207 C.3 1 <0> 0.2342 7 H1 0.9709 -1.7646 1.2739 H 1 <0> 0.1358 8 N2 2.1678 -0.1299 0.9226 N.pl3 1 <0> -0.6368 9 C6 2.2547 -0.5134 -0.4498 C.ar 1 <0> 0.1692 10 C7 0.9613 -0.5996 -1.0051 C.ar 1 <0> -0.1186 11 C8 0.8110 -0.9993 -2.3130 C.ar 1 <0> -0.0554 12 C9 1.9210 -1.2893 -3.0924 C.ar 1 <0> 0.0966 13 C10 3.1945 -1.1779 -2.5547 C.ar 1 <0> -0.0727 14 C11 3.3564 -0.7914 -1.2388 C.ar 1 <0> -0.1174 15 O1 1.7606 -1.6825 -4.3845 O.3 1 <0> -0.3044 16 C12 2.0373 -2.9634 -4.6945 C.2 1 <0> 0.6430 17 O2 2.3134 -3.7553 -3.8152 O.2 1 <0> -0.5538 18 N3 2.0080 -3.3670 -5.9801 N.am 1 <0> -0.7046 19 C13 2.3090 -4.7605 -6.3173 C.3 1 <0> 0.1008 20 C14 3.1288 0.6324 1.7236 C.3 1 <0> 0.1104 21 C15 0.4751 -0.9380 3.6578 C.3 1 <0> -0.0455 22 H2 0.8655 1.7968 0.0618 H 1 <0> 0.0788 23 H3 -0.7118 1.6434 -0.7487 H 1 <0> 0.0912 24 H4 -0.6192 1.6265 1.0287 H 1 <0> 0.0540 25 H5 -2.1058 -0.3004 0.0053 H 1 <0> 0.1171 26 H6 -1.2796 -1.8921 0.0544 H 1 <0> 0.1110 27 H7 -2.0905 -0.1691 2.3230 H 1 <0> 0.1430 28 H8 -1.4463 -1.8356 2.3706 H 1 <0> 0.1418 29 H9 -0.1788 -1.0882 -2.7359 H 1 <0> 0.1397 30 H10 4.0593 -1.3934 -3.1647 H 1 <0> 0.1423 31 H11 4.3494 -0.7058 -0.8230 H 1 <0> 0.1373 32 H12 1.7875 -2.7349 -6.6820 H 1 <0> 0.4134 33 H13 1.5960 -5.4172 -5.8188 H 1 <0> 0.0672 34 H14 2.2359 -4.8972 -7.3963 H 1 <0> 0.0913 35 H15 3.3191 -5.0040 -5.9878 H 1 <0> 0.0678 36 H16 3.8321 -0.0530 2.1967 H 1 <0> 0.0617 37 H17 3.6724 1.3229 1.0787 H 1 <0> 0.0872 38 H18 2.5970 1.1945 2.4913 H 1 <0> 0.0666 39 H19 0.5297 -2.0173 3.5156 H 1 <0> 0.1263 40 H20 1.4576 -0.5582 3.9379 H 1 <0> 0.1207 41 H21 -0.2408 -0.7114 4.4479 H 1 <0> 0.1301 42 H22 0.0132 0.7029 2.5074 H 1 <0> 0.4256 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 6 1 6 2 10 1 7 2 3 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 21 1 16 5 42 1 17 6 7 1 18 6 8 1 19 8 9 1 20 8 20 1 21 9 14 ar 22 9 10 ar 23 10 11 ar 24 11 12 ar 25 11 29 1 26 12 13 ar 27 12 15 1 28 13 14 ar 29 13 30 1 30 14 31 1 31 15 16 1 32 16 17 2 33 16 18 am 34 18 19 1 35 18 32 1 36 19 33 1 37 19 34 1 38 19 35 1 39 20 36 1 40 20 37 1 41 20 38 1 42 21 39 1 43 21 40 1 44 21 41 1 @MOLECULE ZINC00057435 44 45 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.ar 1 <0> -0.0706 3 C3 0.0057 -0.6877 -1.2000 C.ar 1 <0> -0.1068 4 C4 0.0240 -2.0688 -1.2103 C.ar 1 <0> -0.0587 5 C5 0.0391 -2.7702 -0.0132 C.ar 1 <0> 0.1144 6 C6 0.0359 -2.0821 1.1912 C.ar 1 <0> -0.0903 7 C7 0.0229 -0.7005 1.1961 C.ar 1 <0> -0.1162 8 C8 0.0251 0.0478 2.5041 C.3 1 <0> -0.0673 9 C9 -1.3948 0.2779 2.9536 C.cat 1 <0> 0.5209 10 N1 -2.0787 1.3438 2.6094 N.pl3 1 <0> -0.6326 11 C10 -3.4229 1.2717 3.2045 C.3 1 <0> 0.0558 12 C11 -3.3949 -0.0637 3.9766 C.3 1 <0> 0.0553 13 N2 -2.0402 -0.5755 3.7135 N.pl3 1 <0> -0.6321 14 C12 0.0523 -2.8407 2.4932 C.3 1 <0> -0.1164 15 O1 0.0567 -4.1291 -0.0207 O.3 1 <0> -0.4857 16 C13 0.0269 -2.8132 -2.5206 C.3 1 <0> -0.0279 17 C14 0.0075 -1.8111 -3.6766 C.3 1 <0> -0.1499 18 C15 1.2872 -3.6756 -2.6144 C.3 1 <0> -0.1449 19 C16 -1.2110 -3.7088 -2.6012 C.3 1 <0> -0.1436 20 H1 1.0042 1.8801 0.0026 H 1 <0> 0.0894 21 H2 -0.5455 1.8639 -0.8728 H 1 <0> 0.0828 22 H3 -0.5286 1.8543 0.9071 H 1 <0> 0.0429 23 H4 -0.0061 -0.1413 -2.1315 H 1 <0> 0.1413 24 H5 0.5541 -0.5371 3.2565 H 1 <0> 0.1334 25 H6 0.5247 1.0077 2.3728 H 1 <0> 0.1345 26 H7 -3.5875 2.1066 3.8856 H 1 <0> 0.1281 27 H8 -4.1871 1.2511 2.4276 H 1 <0> 0.1265 28 H9 -3.5456 0.1050 5.0429 H 1 <0> 0.1284 29 H10 -4.1452 -0.7506 3.5848 H 1 <0> 0.1263 30 H11 -1.6805 -1.4110 4.0501 H 1 <0> 0.4565 31 H12 1.0838 -3.0100 2.8021 H 1 <0> 0.0866 32 H13 -0.4655 -2.2615 3.2577 H 1 <0> 0.0429 33 H14 -0.4495 -3.7993 2.3615 H 1 <0> 0.0887 34 H15 0.9450 -4.5109 -0.0273 H 1 <0> 0.3935 35 H16 0.8894 -1.1731 -3.6192 H 1 <0> 0.0601 36 H17 0.0096 -2.3495 -4.6243 H 1 <0> 0.0665 37 H18 -0.8904 -1.1967 -3.6098 H 1 <0> 0.0588 38 H19 1.3010 -4.3896 -1.7909 H 1 <0> 0.0592 39 H20 1.2893 -4.2141 -3.5621 H 1 <0> 0.0679 40 H21 2.1691 -3.0376 -2.5570 H 1 <0> 0.0569 41 H22 -2.1089 -3.0944 -2.5344 H 1 <0> 0.0509 42 H23 -1.2089 -4.2472 -3.5489 H 1 <0> 0.0620 43 H24 -1.1972 -4.4227 -1.7776 H 1 <0> 0.0749 44 H25 -1.7499 2.0657 2.0512 H 1 <0> 0.4564 @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 5 ar 10 4 16 1 11 5 6 ar 12 5 15 1 13 6 7 ar 14 6 14 1 15 7 8 1 16 8 9 1 17 8 24 1 18 8 25 1 19 9 13 1 20 9 10 2 21 10 11 1 22 10 44 1 23 11 12 1 24 11 26 1 25 11 27 1 26 12 13 1 27 12 28 1 28 12 29 1 29 13 30 1 30 14 31 1 31 14 32 1 32 14 33 1 33 15 34 1 34 16 17 1 35 16 18 1 36 16 19 1 37 17 35 1 38 17 36 1 39 17 37 1 40 18 38 1 41 18 39 1 42 18 40 1 43 19 41 1 44 19 42 1 45 19 43 1 @MOLECULE ZINC00057421 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1669 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0971 3 N1 0.6878 -0.4765 -1.2033 N.pl3 1 <0> -0.4842 4 C3 -0.0363 -0.6881 -2.3091 C.2 1 <0> 0.1603 5 C4 0.5302 -1.1331 -3.4881 C.2 1 <0> -0.2983 6 C5 1.9820 -1.3820 -3.5263 C.2 1 <0> 0.4197 7 O1 2.5334 -1.7745 -4.5393 O.2 1 <0> -0.4511 8 C6 2.7378 -1.1348 -2.2857 C.ar 1 <0> -0.2450 9 C7 2.0479 -0.6774 -1.1493 C.ar 1 <0> 0.3922 10 N2 2.7158 -0.4466 -0.0256 N.ar 1 <0> -0.5302 11 C8 4.0168 -0.6298 0.0573 C.ar 1 <0> 0.1843 12 C9 4.7588 -1.0735 -1.0258 C.ar 1 <0> -0.2275 13 C10 4.1171 -1.3418 -2.2218 C.ar 1 <0> 0.0135 14 C11 4.7166 -0.3496 1.3622 C.3 1 <0> -0.1027 15 C12 -0.2979 -1.3541 -4.6787 C.2 1 <0> 0.5388 16 O2 -1.5029 -1.1440 -4.6337 O.co2 1 <0> -0.7030 17 O3 0.2162 -1.7485 -5.7171 O.co2 1 <0> -0.6649 18 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0604 19 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0613 20 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0708 21 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0979 22 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0882 23 H6 -1.1002 -0.5050 -2.2786 H 1 <0> 0.1726 24 H7 5.8254 -1.2160 -0.9348 H 1 <0> 0.1374 25 H8 4.6680 -1.6898 -3.0830 H 1 <0> 0.1466 26 H9 4.7297 -1.2549 1.9692 H 1 <0> 0.0796 27 H10 5.7397 -0.0299 1.1645 H 1 <0> 0.0768 28 H11 4.1866 0.4386 1.8969 H 1 <0> 0.0765 @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 9 1 9 3 4 1 10 4 5 2 11 4 23 1 12 5 6 1 13 5 15 1 14 6 7 2 15 6 8 1 16 8 13 ar 17 8 9 ar 18 9 10 ar 19 10 11 ar 20 11 12 ar 21 11 14 1 22 12 13 ar 23 12 24 1 24 13 25 1 25 14 26 1 26 14 27 1 27 14 28 1 28 15 16 2 29 15 17 1 @MOLECULE ZINC03831317 38 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0166 1.3756 0.0096 C.ar 1 <0> -0.1205 2 C2 1.1685 2.0902 0.0021 C.ar 1 <0> -0.0738 3 C3 2.3837 1.4259 -0.0135 C.ar 1 <0> -0.1060 4 C4 2.4141 0.0511 -0.0211 C.ar 1 <0> -0.0809 5 C5 1.2226 -0.6799 -0.0132 C.ar 1 <0> -0.1884 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0296 7 C7 1.5769 -2.1110 -0.0238 C.2 1 <0> 0.5250 8 O1 0.7785 -3.0264 -0.0207 O.2 1 <0> -0.4400 9 O2 2.9126 -2.2536 -0.0376 O.3 1 <0> -0.2998 10 C8 3.5293 -0.9632 -0.0371 C.3 1 <0> 0.2449 11 C9 4.3892 -0.8032 1.1901 C.ar 1 <0> -0.1042 12 C10 4.5259 0.4399 1.7799 C.ar 1 <0> -0.0908 13 C11 5.3140 0.5892 2.9046 C.ar 1 <0> -0.1433 14 C12 5.9683 -0.5095 3.4425 C.ar 1 <0> 0.1182 15 C13 5.8292 -1.7558 2.8492 C.ar 1 <0> -0.1434 16 C14 5.0357 -1.9009 1.7276 C.ar 1 <0> -0.0715 17 O3 6.7445 -0.3651 4.5487 O.3 1 <0> -0.4984 18 C15 4.3652 -0.7908 -1.2790 C.ar 1 <0> -0.1048 19 C16 4.4996 0.4602 -1.8523 C.ar 1 <0> -0.0905 20 C17 5.2650 0.6208 -2.9911 C.ar 1 <0> -0.1433 21 C18 5.8994 -0.4744 -3.5593 C.ar 1 <0> 0.1186 22 C19 5.7632 -1.7285 -2.9819 C.ar 1 <0> -0.1434 23 C20 5.0010 -1.8829 -1.8401 C.ar 1 <0> -0.0713 24 O4 6.6525 -0.3191 -4.6798 O.3 1 <0> -0.4982 25 H1 -0.9605 1.9002 0.0259 H 1 <0> 0.1415 26 H2 1.1457 3.1699 0.0081 H 1 <0> 0.1421 27 H3 3.3064 1.9871 -0.0200 H 1 <0> 0.1416 28 H4 -0.9246 -0.5588 0.0082 H 1 <0> 0.1404 29 H5 4.0163 1.2949 1.3607 H 1 <0> 0.1355 30 H6 5.4210 1.5605 3.3645 H 1 <0> 0.1348 31 H7 6.3375 -2.6127 3.2661 H 1 <0> 0.1350 32 H8 4.9236 -2.8717 1.2679 H 1 <0> 0.1350 33 H9 6.2692 -0.4890 5.3816 H 1 <0> 0.3945 34 H10 4.0056 1.3125 -1.4097 H 1 <0> 0.1352 35 H11 5.3691 1.5981 -3.4389 H 1 <0> 0.1349 36 H12 6.2561 -2.5826 -3.4223 H 1 <0> 0.1351 37 H13 4.8983 -2.8582 -1.3877 H 1 <0> 0.1349 38 H14 7.5825 -0.1209 -4.5042 H 1 <0> 0.3945 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 27 1 8 4 10 1 9 4 5 ar 10 5 6 ar 11 5 7 1 12 6 28 1 13 7 8 2 14 7 9 1 15 9 10 1 16 10 11 1 17 10 18 1 18 11 16 ar 19 11 12 ar 20 12 13 ar 21 12 29 1 22 13 14 ar 23 13 30 1 24 14 15 ar 25 14 17 1 26 15 16 ar 27 15 31 1 28 16 32 1 29 17 33 1 30 18 23 ar 31 18 19 ar 32 19 20 ar 33 19 34 1 34 20 21 ar 35 20 35 1 36 21 22 ar 37 21 24 1 38 22 23 ar 39 22 36 1 40 23 37 1 41 24 38 1 @MOLECULE ZINC00057409 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1775 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0366 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1484 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1516 5 H2 1.7647 -0.1336 1.2338 H 1 <0> 0.0946 6 C4 0.7625 -2.0177 1.2333 C.ar 1 <0> -0.1599 7 C5 -0.2049 -2.7255 1.9202 C.ar 1 <0> -0.0936 8 C6 -0.1863 -4.1121 1.9122 C.ar 1 <0> 0.1144 9 C7 0.8035 -4.7885 1.2144 C.ar 1 <0> -0.1542 10 C8 1.7706 -4.0810 0.5276 C.ar 1 <0> -0.1492 11 C9 1.7490 -2.6940 0.5313 C.ar 1 <0> 0.0665 12 O1 2.6978 -1.9974 -0.1495 O.3 1 <0> -0.3451 13 C10 3.6834 -2.7585 -0.8505 C.3 1 <0> 0.0190 14 O2 -1.1382 -4.8087 2.5888 O.3 1 <0> -0.3096 15 C11 -1.0581 -6.2345 2.5373 C.3 1 <0> 0.0222 16 O3 0.0732 -0.0501 2.4172 O.3 1 <0> -0.5415 17 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.6283 18 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0817 19 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0842 20 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.1158 21 H6 -0.9753 -2.1989 2.4638 H 1 <0> 0.1541 22 H7 0.8182 -5.8684 1.2085 H 1 <0> 0.1424 23 H8 2.5417 -4.6076 -0.0151 H 1 <0> 0.1423 24 H9 4.3777 -2.0823 -1.3493 H 1 <0> 0.1119 25 H10 4.2295 -3.3839 -0.1442 H 1 <0> 0.0680 26 H11 3.1948 -3.3900 -1.5925 H 1 <0> 0.0633 27 H12 -1.1337 -6.5655 1.5016 H 1 <0> 0.0599 28 H13 -0.1051 -6.5602 2.9542 H 1 <0> 0.0608 29 H14 -1.8745 -6.6655 3.1170 H 1 <0> 0.1106 30 H15 0.4885 -0.3343 3.2430 H 1 <0> 0.4062 31 H16 1.6363 -0.1286 -1.2138 H 1 <0> 0.4354 32 H17 0.7033 -1.4867 -1.2121 H 1 <0> 0.4310 33 H18 0.2017 -0.1436 -2.0240 H 1 <0> 0.4381 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 17 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 21 1 15 8 9 ar 16 8 14 1 17 9 10 ar 18 9 22 1 19 10 11 ar 20 10 23 1 21 11 12 1 22 12 13 1 23 13 24 1 24 13 25 1 25 13 26 1 26 14 15 1 27 15 27 1 28 15 28 1 29 15 29 1 30 16 30 1 31 17 31 1 32 17 32 1 33 17 33 1 @MOLECULE ZINC03831307 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3126 0.6853 1.0523 C.3 1 <0> -0.1755 2 C2 -0.6981 -0.7840 0.8691 C.3 1 <0> 0.0699 3 H1 -0.2999 -1.1488 -0.0777 H 1 <0> 0.0995 4 C3 -2.1996 -0.9128 0.8656 C.2 1 <0> 0.5146 5 O1 -2.7579 -1.5232 1.7525 O.2 1 <0> -0.4995 6 N1 -2.9219 -0.3496 -0.1231 N.am 1 <0> -0.7011 7 C4 -4.3816 -0.4748 -0.1265 C.3 1 <0> 0.0671 8 H2 -4.8242 -0.2366 0.8407 H 1 <0> 0.1203 9 C5 -5.0478 0.2576 -1.2924 C.3 1 <0> 0.1311 10 H3 -5.8668 0.9349 -1.0505 H 1 <0> 0.1634 11 N2 -5.3866 -1.1066 -1.7519 N.am 1 <0> -0.5299 12 C6 -4.8656 -1.7849 -0.6966 C.2 1 <0> 0.5091 13 O2 -4.8111 -2.9476 -0.3560 O.2 1 <0> -0.3715 14 C7 -4.9287 -1.4404 -3.1025 C.3 1 <0> 0.0193 15 H4 -5.6450 -1.0616 -3.8317 H 1 <0> 0.1001 16 C8 -3.5338 -0.7952 -3.3635 C.3 1 <0> 0.0296 17 S1 -3.8446 0.8637 -2.5484 S.3 1 <0> -0.3343 18 C9 -2.4152 -1.5647 -2.6582 C.3 1 <0> -0.1575 19 C10 -3.2525 -0.6453 -4.8600 C.3 1 <0> -0.1210 20 C11 -4.8200 -2.9373 -3.2387 C.2 1 <0> 0.4964 21 O3 -5.3243 -3.6639 -2.3995 O.co2 1 <0> -0.6411 22 O4 -4.2277 -3.4216 -4.1879 O.co2 1 <0> -0.6810 23 O5 -0.1563 -1.5560 1.9427 O.3 1 <0> -0.2827 24 C12 1.1297 -1.9760 1.8130 C.ar 1 <0> 0.1325 25 C13 1.6838 -2.8213 2.7633 C.ar 1 <0> -0.1490 26 C14 2.9911 -3.2471 2.6289 C.ar 1 <0> -0.0806 27 C15 3.7473 -2.8312 1.5486 C.ar 1 <0> -0.1612 28 C16 3.1975 -1.9884 0.6004 C.ar 1 <0> -0.0794 29 C17 1.8887 -1.5647 0.7270 C.ar 1 <0> -0.2125 30 H5 0.7734 0.7784 1.0548 H 1 <0> 0.0771 31 H6 -0.7259 1.2741 0.2334 H 1 <0> 0.0813 32 H7 -0.7108 1.0500 1.9992 H 1 <0> 0.0766 33 H8 -2.4754 0.1385 -0.8324 H 1 <0> 0.4131 34 H9 -2.2943 -2.5412 -3.1271 H 1 <0> 0.0950 35 H10 -1.4831 -1.0054 -2.7380 H 1 <0> 0.0590 36 H11 -2.6714 -1.6958 -1.6068 H 1 <0> 0.0639 37 H12 -4.0147 -0.0100 -5.3111 H 1 <0> 0.0622 38 H13 -2.2713 -0.1921 -5.0016 H 1 <0> 0.0569 39 H14 -3.2710 -1.6270 -5.3333 H 1 <0> 0.1021 40 H15 1.0937 -3.1459 3.6076 H 1 <0> 0.1321 41 H16 3.4229 -3.9052 3.3684 H 1 <0> 0.1286 42 H17 4.7692 -3.1650 1.4455 H 1 <0> 0.1224 43 H18 3.7903 -1.6646 -0.2423 H 1 <0> 0.1246 44 H19 1.4584 -0.9099 -0.0163 H 1 <0> 0.1297 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 4 1 7 2 23 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 33 1 12 7 8 1 13 7 12 1 14 7 9 1 15 9 10 1 16 9 17 1 17 9 11 1 18 11 12 am 19 11 14 1 20 12 13 2 21 14 15 1 22 14 16 1 23 14 20 1 24 16 17 1 25 16 18 1 26 16 19 1 27 18 34 1 28 18 35 1 29 18 36 1 30 19 37 1 31 19 38 1 32 19 39 1 33 20 21 2 34 20 22 1 35 23 24 1 36 24 29 ar 37 24 25 ar 38 25 26 ar 39 25 40 1 40 26 27 ar 41 26 41 1 42 27 28 ar 43 27 42 1 44 28 29 ar 45 28 43 1 46 29 44 1 @MOLECULE ZINC00057408 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1801 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0459 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1515 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.1460 5 H2 0.1910 -0.1364 -2.1398 H 1 <0> 0.1148 6 C4 0.7387 -2.0043 -1.2651 C.ar 1 <0> -0.1706 7 C5 1.8346 -2.6830 -0.7683 C.ar 1 <0> -0.1263 8 C6 1.8532 -4.0696 -0.7755 C.ar 1 <0> 0.1049 9 C7 0.7714 -4.7752 -1.2815 C.ar 1 <0> -0.1478 10 C8 -0.3243 -4.0967 -1.7781 C.ar 1 <0> -0.1562 11 C9 -0.3451 -2.7097 -1.7661 C.ar 1 <0> 0.1119 12 O1 -1.4262 -2.0417 -2.2499 O.3 1 <0> -0.3182 13 C10 -2.5065 -2.8320 -2.7504 C.3 1 <0> 0.0226 14 O2 2.9322 -4.7377 -0.2869 O.3 1 <0> -0.3132 15 C11 2.8834 -6.1653 -0.3256 C.3 1 <0> 0.0226 16 O3 2.0588 -0.0029 -1.2669 O.3 1 <0> -0.5657 17 N1 0.7126 -0.4907 1.1921 N.4 1 <0> -0.6347 18 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0917 19 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.1064 20 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0834 21 H6 2.6771 -2.1337 -0.3747 H 1 <0> 0.1477 22 H7 0.7860 -5.8551 -1.2874 H 1 <0> 0.1416 23 H8 -1.1662 -4.6460 -2.1727 H 1 <0> 0.1423 24 H9 -3.3024 -2.1768 -3.1046 H 1 <0> 0.1102 25 H10 -2.1523 -3.4516 -3.5742 H 1 <0> 0.0624 26 H11 -2.8890 -3.4705 -1.9540 H 1 <0> 0.0609 27 H12 2.0327 -6.5158 0.2589 H 1 <0> 0.0597 28 H13 2.7763 -6.4974 -1.3582 H 1 <0> 0.0609 29 H14 3.8040 -6.5718 0.0932 H 1 <0> 0.1097 30 H15 2.5734 -0.2770 -2.0384 H 1 <0> 0.4102 31 H16 0.2403 -0.1653 2.0223 H 1 <0> 0.4347 32 H17 0.7262 -1.4996 1.1866 H 1 <0> 0.4317 33 H18 1.6592 -0.1414 1.1850 H 1 <0> 0.4391 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 17 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 21 1 15 8 9 ar 16 8 14 1 17 9 10 ar 18 9 22 1 19 10 11 ar 20 10 23 1 21 11 12 1 22 12 13 1 23 13 24 1 24 13 25 1 25 13 26 1 26 14 15 1 27 15 27 1 28 15 28 1 29 15 29 1 30 16 30 1 31 17 31 1 32 17 32 1 33 17 33 1 @MOLECULE ZINC00057407 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1791 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0457 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1518 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> 0.1462 5 H2 0.1838 -0.2350 2.1361 H 1 <0> 0.1146 6 C4 0.8700 -2.0108 1.1719 C.ar 1 <0> -0.1739 7 C5 2.0200 -2.5832 0.6636 C.ar 1 <0> -0.1259 8 C6 2.1380 -3.9635 0.5999 C.ar 1 <0> 0.1046 9 C7 1.1011 -4.7695 1.0467 C.ar 1 <0> -0.1471 10 C8 -0.0486 -4.1973 1.5549 C.ar 1 <0> -0.1568 11 C9 -0.1644 -2.8167 1.6234 C.ar 1 <0> 0.1124 12 O1 -1.2941 -2.2534 2.1290 O.3 1 <0> -0.3180 13 C10 -2.3190 -3.1435 2.5755 C.3 1 <0> 0.0225 14 O2 3.2698 -4.5268 0.0991 O.3 1 <0> -0.3129 15 C11 3.3229 -5.9544 0.0635 C.3 1 <0> 0.0225 16 O3 2.0438 0.0763 1.2925 O.3 1 <0> -0.5637 17 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.6351 18 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0923 19 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0828 20 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.1062 21 H6 2.8271 -1.9556 0.3154 H 1 <0> 0.1486 22 H7 1.1928 -5.8444 0.9968 H 1 <0> 0.1418 23 H8 -0.8561 -4.8249 1.9020 H 1 <0> 0.1425 24 H9 -3.1622 -2.5658 2.9543 H 1 <0> 0.1103 25 H10 -2.6488 -3.7647 1.7429 H 1 <0> 0.0610 26 H11 -1.9276 -3.7788 3.3701 H 1 <0> 0.0626 27 H12 3.2233 -6.3470 1.0754 H 1 <0> 0.0610 28 H13 2.5090 -6.3329 -0.5549 H 1 <0> 0.0598 29 H14 4.2769 -6.2720 -0.3573 H 1 <0> 0.1099 30 H15 2.5708 -0.2008 2.0544 H 1 <0> 0.4091 31 H16 1.6363 -0.1286 -1.2138 H 1 <0> 0.4383 32 H17 0.7033 -1.4867 -1.2121 H 1 <0> 0.4315 33 H18 0.2017 -0.1436 -2.0240 H 1 <0> 0.4347 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 17 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 21 1 15 8 9 ar 16 8 14 1 17 9 10 ar 18 9 22 1 19 10 11 ar 20 10 23 1 21 11 12 1 22 12 13 1 23 13 24 1 24 13 25 1 25 13 26 1 26 14 15 1 27 15 27 1 28 15 28 1 29 15 29 1 30 16 30 1 31 17 31 1 32 17 32 1 33 17 33 1 @MOLECULE ZINC00057406 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1775 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0367 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1484 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.1516 5 H2 1.7408 -0.1202 -1.2645 H 1 <0> 0.0946 6 C4 0.7387 -2.0043 -1.2651 C.ar 1 <0> -0.1603 7 C5 -0.2352 -2.7046 -1.9505 C.ar 1 <0> -0.0934 8 C6 -0.2161 -4.0912 -1.9586 C.ar 1 <0> 0.1143 9 C7 0.7808 -4.7751 -1.2783 C.ar 1 <0> -0.1540 10 C8 1.7543 -4.0750 -0.5931 C.ar 1 <0> -0.1496 11 C9 1.7383 -2.6879 -0.5894 C.ar 1 <0> 0.0668 12 O1 2.7000 -1.9986 0.0806 O.3 1 <0> -0.3451 13 C10 3.6987 -2.7671 0.7544 C.3 1 <0> 0.0190 14 O2 -1.1749 -4.7805 -2.6329 O.3 1 <0> -0.3097 15 C11 -1.0938 -6.2068 -2.5986 C.3 1 <0> 0.0223 16 O3 0.0271 -0.0241 -2.4145 O.3 1 <0> -0.5415 17 N1 0.7126 -0.4907 1.1921 N.4 1 <0> -0.6284 18 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0817 19 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.1157 20 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0842 21 H6 -1.0115 -2.1722 -2.4799 H 1 <0> 0.1541 22 H7 0.7955 -5.8550 -1.2843 H 1 <0> 0.1424 23 H8 2.5301 -4.6075 -0.0628 H 1 <0> 0.1423 24 H9 4.4025 -2.0962 1.2471 H 1 <0> 0.1119 25 H10 3.2243 -3.4065 1.4988 H 1 <0> 0.0632 26 H11 4.2312 -3.3848 0.0312 H 1 <0> 0.0680 27 H12 -0.1452 -6.5272 -3.0293 H 1 <0> 0.0608 28 H13 -1.1582 -6.5496 -1.5659 H 1 <0> 0.0599 29 H14 -1.9161 -6.6314 -3.1744 H 1 <0> 0.1106 30 H15 0.4265 -0.2995 -3.2510 H 1 <0> 0.4061 31 H16 0.2403 -0.1653 2.0223 H 1 <0> 0.4382 32 H17 0.7262 -1.4996 1.1866 H 1 <0> 0.4310 33 H18 1.6592 -0.1414 1.1850 H 1 <0> 0.4354 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 17 1 8 4 5 1 9 4 6 1 10 4 16 1 11 6 11 ar 12 6 7 ar 13 7 8 ar 14 7 21 1 15 8 9 ar 16 8 14 1 17 9 10 ar 18 9 22 1 19 10 11 ar 20 10 23 1 21 11 12 1 22 12 13 1 23 13 24 1 24 13 25 1 25 13 26 1 26 14 15 1 27 15 27 1 28 15 28 1 29 15 29 1 30 16 30 1 31 17 31 1 32 17 32 1 33 17 33 1 @MOLECULE ZINC03831306 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3625 0.8988 0.6444 C.3 1 <0> -0.1859 2 C2 -0.4813 -0.6262 0.6765 C.3 1 <0> 0.0720 3 H1 -0.2705 -1.0281 -0.3146 H 1 <0> 0.1004 4 C3 0.5074 -1.1864 1.6664 C.2 1 <0> 0.5150 5 O1 0.1126 -1.7573 2.6609 O.2 1 <0> -0.5014 6 N1 1.8304 -1.0528 1.4465 N.am 1 <0> -0.7012 7 C4 2.7915 -1.5973 2.4088 C.3 1 <0> 0.0664 8 H2 2.5266 -2.6005 2.7427 H 1 <0> 0.1221 9 C5 4.2441 -1.4793 1.9442 C.3 1 <0> 0.1308 10 H3 4.8516 -2.3836 1.9789 H 1 <0> 0.1634 11 N2 4.3606 -0.5200 3.0635 N.am 1 <0> -0.5298 12 C6 3.0972 -0.6529 3.5446 C.2 1 <0> 0.5092 13 O2 2.4770 -0.2041 4.4853 O.2 1 <0> -0.3725 14 C7 4.8397 0.8136 2.6934 C.3 1 <0> 0.0194 15 H4 5.9284 0.8058 2.6413 H 1 <0> 0.1002 16 C8 4.2577 1.2191 1.3052 C.3 1 <0> 0.0280 17 S1 4.4400 -0.4338 0.4405 S.3 1 <0> -0.3343 18 C9 2.7897 1.6376 1.4091 C.3 1 <0> -0.1593 19 C10 5.1027 2.3038 0.6341 C.3 1 <0> -0.1212 20 C11 4.3954 1.8112 3.7318 C.2 1 <0> 0.4964 21 O3 3.9564 1.4235 4.8011 O.co2 1 <0> -0.6409 22 O4 4.4751 3.0061 3.5027 O.co2 1 <0> -0.6809 23 O5 -1.8061 -0.9927 1.0671 O.3 1 <0> -0.2819 24 C12 -2.7492 -1.0311 0.0895 C.ar 1 <0> 0.1341 25 C13 -2.4050 -0.7298 -1.2202 C.ar 1 <0> -0.2143 26 C14 -3.3655 -0.7700 -2.2123 C.ar 1 <0> -0.0790 27 C15 -4.6691 -1.1099 -1.9008 C.ar 1 <0> -0.1628 28 C16 -5.0147 -1.4102 -0.5962 C.ar 1 <0> -0.0800 29 C17 -4.0566 -1.3774 0.3985 C.ar 1 <0> -0.1503 30 H5 0.6480 1.1783 0.3464 H 1 <0> 0.0842 31 H6 -1.0776 1.3039 -0.0716 H 1 <0> 0.0778 32 H7 -0.5733 1.3006 1.6354 H 1 <0> 0.0804 33 H8 2.1462 -0.5962 0.6511 H 1 <0> 0.4133 34 H9 2.7190 2.5852 1.9431 H 1 <0> 0.0959 35 H10 2.3729 1.7523 0.4085 H 1 <0> 0.0614 36 H11 2.2315 0.8733 1.9498 H 1 <0> 0.0667 37 H12 6.1176 1.9345 0.4866 H 1 <0> 0.0623 38 H13 4.6654 2.5599 -0.3309 H 1 <0> 0.0570 39 H14 5.1270 3.1898 1.2685 H 1 <0> 0.1022 40 H15 -1.3871 -0.4636 -1.4640 H 1 <0> 0.1301 41 H16 -3.0981 -0.5355 -3.2321 H 1 <0> 0.1242 42 H17 -5.4186 -1.1404 -2.6778 H 1 <0> 0.1221 43 H18 -6.0337 -1.6750 -0.3553 H 1 <0> 0.1284 44 H19 -4.3262 -1.6164 1.4166 H 1 <0> 0.1322 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 3 1 6 2 4 1 7 2 23 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 33 1 12 7 8 1 13 7 12 1 14 7 9 1 15 9 10 1 16 9 17 1 17 9 11 1 18 11 12 am 19 11 14 1 20 12 13 2 21 14 15 1 22 14 16 1 23 14 20 1 24 16 17 1 25 16 18 1 26 16 19 1 27 18 34 1 28 18 35 1 29 18 36 1 30 19 37 1 31 19 38 1 32 19 39 1 33 20 21 2 34 20 22 1 35 23 24 1 36 24 29 ar 37 24 25 ar 38 25 26 ar 39 25 40 1 40 26 27 ar 41 26 41 1 42 27 28 ar 43 27 42 1 44 28 29 ar 45 28 43 1 46 29 44 1 @MOLECULE ZINC00057401 46 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7998 1.2448 0.1518 C.3 1 <0> -0.1246 2 C2 0.6506 -0.2522 0.0639 C.ar 1 <0> -0.0448 3 C3 0.5010 -0.8603 -1.1674 C.ar 1 <0> -0.1888 4 C4 0.3641 -2.2381 -1.2483 C.ar 1 <0> 0.1237 5 C5 0.3776 -3.0056 -0.0926 C.ar 1 <0> -0.0879 6 C6 0.5272 -2.3977 1.1382 C.ar 1 <0> -0.0735 7 C7 0.6693 -1.0200 1.2187 C.ar 1 <0> 0.0666 8 O1 0.8218 -0.4219 2.4305 O.3 1 <0> -0.2948 9 C8 2.0700 -0.1830 2.8628 C.2 1 <0> 0.4586 10 O2 3.0131 -0.4142 2.1436 O.2 1 <0> -0.4935 11 C9 2.2951 0.3735 4.2451 C.3 1 <0> -0.1467 12 C10 0.2284 -4.5026 -0.1805 C.3 1 <0> -0.0455 13 C11 1.4674 -5.1744 0.4149 C.3 1 <0> -0.1494 14 C12 -1.0129 -4.9382 0.6006 C.3 1 <0> -0.1486 15 O3 0.2164 -2.8365 -2.4601 O.3 1 <0> -0.3231 16 C13 0.2110 -1.9851 -3.6078 C.3 1 <0> 0.0225 17 C14 0.0360 -2.8318 -4.8701 C.3 1 <0> -0.0010 18 N1 -1.2751 -3.4937 -4.8378 N.4 1 <0> -0.3891 19 C15 -2.3366 -2.4823 -4.9283 C.3 1 <0> -0.0543 20 C16 -1.3838 -4.4205 -5.9724 C.3 1 <0> -0.0476 21 H1 1.8556 1.5089 0.0920 H 1 <0> 0.0802 22 H2 0.2611 1.7126 -0.6723 H 1 <0> 0.0755 23 H3 0.3905 1.5957 1.0991 H 1 <0> 0.0771 24 H4 0.4901 -0.2628 -2.0670 H 1 <0> 0.1354 25 H5 0.5373 -2.9951 2.0379 H 1 <0> 0.1421 26 H6 2.4020 -0.4474 4.9542 H 1 <0> 0.1114 27 H7 3.2019 0.9783 4.2501 H 1 <0> 0.1095 28 H8 1.4443 0.9920 4.5307 H 1 <0> 0.0991 29 H9 0.1222 -4.7965 -1.2248 H 1 <0> 0.0801 30 H10 1.5736 -4.8805 1.4591 H 1 <0> 0.0591 31 H11 1.3595 -6.2572 0.3513 H 1 <0> 0.0640 32 H12 2.3518 -4.8641 -0.1416 H 1 <0> 0.0573 33 H13 -1.8956 -4.4596 0.1764 H 1 <0> 0.0545 34 H14 -1.1208 -6.0210 0.5370 H 1 <0> 0.0638 35 H15 -0.9067 -4.6443 1.6449 H 1 <0> 0.0608 36 H16 -0.6122 -1.2750 -3.5296 H 1 <0> 0.0879 37 H17 1.1549 -1.4427 -3.6622 H 1 <0> 0.1098 38 H18 0.0976 -2.1904 -5.7493 H 1 <0> 0.1500 39 H19 0.8224 -3.5853 -4.9142 H 1 <0> 0.1430 40 H20 -2.2321 -1.9284 -5.8613 H 1 <0> 0.1248 41 H21 -3.3094 -2.9734 -4.9044 H 1 <0> 0.1275 42 H22 -2.2559 -1.7946 -4.0865 H 1 <0> 0.1212 43 H23 -0.6522 -5.2206 -5.8593 H 1 <0> 0.1249 44 H24 -2.3868 -4.8464 -5.9988 H 1 <0> 0.1261 45 H25 -1.1930 -3.8822 -6.9008 H 1 <0> 0.1232 46 H26 -1.3718 -4.0064 -3.9742 H 1 <0> 0.4338 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 24 1 9 4 5 ar 10 4 15 1 11 5 6 ar 12 5 12 1 13 6 7 ar 14 6 25 1 15 7 8 1 16 8 9 1 17 9 10 2 18 9 11 1 19 11 26 1 20 11 27 1 21 11 28 1 22 12 13 1 23 12 14 1 24 12 29 1 25 13 30 1 26 13 31 1 27 13 32 1 28 14 33 1 29 14 34 1 30 14 35 1 31 15 16 1 32 16 17 1 33 16 36 1 34 16 37 1 35 17 18 1 36 17 38 1 37 17 39 1 38 18 19 1 39 18 20 1 40 18 46 1 41 19 40 1 42 19 41 1 43 19 42 1 44 20 43 1 45 20 44 1 46 20 45 1 @MOLECULE ZINC00057400 48 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3122 1.1932 -0.3711 C.3 1 <0> -0.1657 2 C2 0.2478 -0.3304 -0.2477 C.3 1 <0> -0.1396 3 H1 0.6685 -0.7857 -1.1443 H 1 <0> 0.1003 4 C3 -1.2097 -0.7682 -0.0894 C.3 1 <0> 0.1115 5 N1 -1.9516 -0.4465 -1.3111 N.pl3 1 <0> -0.5596 6 C4 -2.6635 0.7498 -1.3351 C.ar 1 <0> 0.1851 7 C5 -3.0593 1.3193 -0.1292 C.ar 1 <0> -0.1604 8 C6 -3.7619 2.5091 -0.1162 C.ar 1 <0> -0.0784 9 C7 -4.0778 3.1435 -1.3027 C.ar 1 <0> -0.1284 10 C8 -3.6912 2.5857 -2.5075 C.ar 1 <0> -0.0574 11 C9 -2.9869 1.3902 -2.5281 C.ar 1 <0> -0.1494 12 S1 -2.5114 0.6896 -4.0726 S.3 1 <0> 0.0231 13 C10 -2.1216 -0.9828 -3.6798 C.ar 1 <0> -0.1900 14 C11 -1.8867 -1.3578 -2.3616 C.ar 1 <0> 0.2291 15 C12 -1.5806 -2.6845 -2.0789 C.ar 1 <0> -0.2037 16 C13 -1.5019 -3.6176 -3.1009 C.ar 1 <0> 0.1717 17 C14 -1.7291 -3.2325 -4.4128 C.ar 1 <0> -0.2213 18 C15 -2.0454 -1.9224 -4.6971 C.ar 1 <0> -0.0129 19 O1 -1.2009 -4.9128 -2.8160 O.3 1 <0> -0.3150 20 C16 -1.1363 -5.8211 -3.9173 C.3 1 <0> 0.0237 21 C17 1.0503 -0.7774 0.9759 C.3 1 <0> -0.0056 22 N2 2.4722 -0.4737 0.7665 N.4 1 <0> -0.3869 23 C18 3.2232 -0.7765 1.9922 C.3 1 <0> -0.0475 24 C19 2.9898 -1.2905 -0.3393 C.3 1 <0> -0.0537 25 H2 1.3506 1.5052 -0.4826 H 1 <0> 0.0527 26 H3 -0.2585 1.5115 -1.2435 H 1 <0> 0.0853 27 H4 -0.1097 1.6484 0.5249 H 1 <0> 0.0746 28 H5 -1.2491 -1.8430 0.0873 H 1 <0> 0.0957 29 H6 -1.6566 -0.2444 0.7556 H 1 <0> 0.1025 30 H7 -2.8165 0.8287 0.8018 H 1 <0> 0.1295 31 H8 -4.0656 2.9445 0.8243 H 1 <0> 0.1333 32 H9 -4.6257 4.0741 -1.2889 H 1 <0> 0.1356 33 H10 -3.9380 3.0816 -3.4347 H 1 <0> 0.1366 34 H11 -1.4029 -2.9893 -1.0581 H 1 <0> 0.1365 35 H12 -1.6663 -3.9597 -5.2088 H 1 <0> 0.1404 36 H13 -2.2229 -1.6238 -5.7197 H 1 <0> 0.1396 37 H14 -0.3696 -5.4894 -4.6174 H 1 <0> 0.0604 38 H15 -0.8882 -6.8178 -3.5521 H 1 <0> 0.1064 39 H16 -2.1018 -5.8491 -4.4223 H 1 <0> 0.0622 40 H17 0.6918 -0.2480 1.8587 H 1 <0> 0.1348 41 H18 0.9254 -1.8506 1.1201 H 1 <0> 0.1336 42 H19 3.1483 -1.8418 2.2104 H 1 <0> 0.1232 43 H20 4.2701 -0.5069 1.8528 H 1 <0> 0.1252 44 H21 2.8085 -0.2054 2.8229 H 1 <0> 0.1240 45 H22 2.4325 -1.0658 -1.2488 H 1 <0> 0.1229 46 H23 4.0449 -1.0651 -0.4946 H 1 <0> 0.1259 47 H24 2.8760 -2.3467 -0.0951 H 1 <0> 0.1245 48 H25 2.5775 0.5040 0.5404 H 1 <0> 0.4254 @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 21 1 8 4 5 1 9 4 28 1 10 4 29 1 11 5 14 1 12 5 6 1 13 6 11 ar 14 6 7 ar 15 7 8 ar 16 7 30 1 17 8 9 ar 18 8 31 1 19 9 10 ar 20 9 32 1 21 10 11 ar 22 10 33 1 23 11 12 1 24 12 13 1 25 13 18 ar 26 13 14 ar 27 14 15 ar 28 15 16 ar 29 15 34 1 30 16 17 ar 31 16 19 1 32 17 18 ar 33 17 35 1 34 18 36 1 35 19 20 1 36 20 37 1 37 20 38 1 38 20 39 1 39 21 22 1 40 21 40 1 41 21 41 1 42 22 23 1 43 22 24 1 44 22 48 1 45 23 42 1 46 23 43 1 47 23 44 1 48 24 45 1 49 24 46 1 50 24 47 1 @MOLECULE ZINC00057358 28 29 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0855 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.5111 3 C2 -1.1889 -0.7120 0.0039 C.2 1 <0> 0.3204 4 C3 -1.1437 -2.1005 -0.0039 C.2 1 <0> -0.1542 5 C4 0.1107 -2.7476 -0.0134 C.2 1 <0> 0.5929 6 O1 0.1765 -3.9638 -0.0207 O.2 1 <0> -0.5091 7 N2 1.2361 -2.0032 -0.0148 N.am 1 <0> -0.5516 8 C5 1.1776 -0.6603 -0.0127 C.2 1 <0> 0.7078 9 O2 2.2126 -0.0219 -0.0196 O.2 1 <0> -0.5322 10 C6 2.5413 -2.6685 -0.0246 C.3 1 <0> 0.0836 11 N3 -2.4557 -2.5297 0.0001 N.pl3 1 <0> -0.4092 12 C7 -3.2306 -1.4275 0.0098 C.2 1 <0> 0.2729 13 N4 -2.4766 -0.3579 0.0120 N.2 1 <0> -0.4953 14 C8 -2.9179 -3.9199 -0.0060 C.3 1 <0> 0.1035 15 C9 -2.9524 -4.4522 1.4280 C.3 1 <0> 0.0670 16 O3 -3.4032 -5.8082 1.4221 O.3 1 <0> -0.5653 17 H1 1.0048 1.8381 0.0023 H 1 <0> 0.1032 18 H2 -0.5450 1.8219 -0.8730 H 1 <0> 0.0798 19 H3 -0.5280 1.8123 0.9069 H 1 <0> 0.0798 20 H4 2.8601 -2.8279 -1.0547 H 1 <0> 0.0771 21 H5 3.2716 -2.0434 0.4891 H 1 <0> 0.0969 22 H6 2.4632 -3.6292 0.4844 H 1 <0> 0.0951 23 H7 -4.3106 -1.4268 0.0144 H 1 <0> 0.2326 24 H8 -3.9185 -3.9683 -0.4356 H 1 <0> 0.1138 25 H9 -2.2367 -4.5267 -0.6025 H 1 <0> 0.1133 26 H10 -1.9518 -4.4038 1.8576 H 1 <0> 0.0563 27 H11 -3.6336 -3.8454 2.0245 H 1 <0> 0.0546 28 H12 -3.4498 -6.2110 2.2999 H 1 <0> 0.3921 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 8 am 6 2 3 1 7 3 13 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 20 1 17 10 21 1 18 10 22 1 19 11 12 1 20 11 14 1 21 12 13 2 22 12 23 1 23 14 15 1 24 14 24 1 25 14 25 1 26 15 16 1 27 15 26 1 28 15 27 1 29 16 28 1 @MOLECULE ZINC00057348 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1846 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0884 3 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.0604 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.1077 5 N1 0.8437 -1.9563 -1.2071 N.pl3 1 <0> -0.4057 6 C4 1.9040 -2.6546 -0.7563 C.2 1 <0> 0.2574 7 N2 1.6649 -3.9370 -0.8613 N.2 1 <0> -0.4970 8 C5 0.4496 -4.1297 -1.3804 C.2 1 <0> 0.3055 9 C6 -0.1045 -2.8762 -1.6078 C.2 1 <0> -0.1290 10 C7 -1.4029 -2.7871 -2.1541 C.2 1 <0> 0.5915 11 O1 -1.9091 -1.6996 -2.3655 O.2 1 <0> -0.4899 12 N3 -2.0768 -3.9207 -2.4397 N.am 1 <0> -0.5544 13 C8 -1.5297 -5.1271 -2.2117 C.2 1 <0> 0.7071 14 O2 -2.1664 -6.1273 -2.4819 O.2 1 <0> -0.5367 15 N4 -0.2913 -5.2562 -1.6992 N.am 1 <0> -0.5121 16 C9 0.2677 -6.5898 -1.4643 C.3 1 <0> 0.0903 17 C10 -3.4250 -3.8353 -3.0064 C.3 1 <0> 0.0856 18 O3 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.5466 19 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0699 20 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0707 21 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0677 22 H5 0.1430 -0.2121 -2.1375 H 1 <0> 0.1123 23 H6 1.7103 -0.0491 -1.3098 H 1 <0> 0.1170 24 H7 2.8139 -2.2216 -0.3676 H 1 <0> 0.2283 25 H8 0.0033 -6.9230 -0.4607 H 1 <0> 0.0714 26 H9 -0.1371 -7.2877 -2.1972 H 1 <0> 0.0924 27 H10 1.3528 -6.5511 -1.5601 H 1 <0> 0.0912 28 H11 -3.3611 -3.8122 -4.0942 H 1 <0> 0.0743 29 H12 -4.0057 -4.7036 -2.6949 H 1 <0> 0.0943 30 H13 -3.9114 -2.9267 -2.6516 H 1 <0> 0.0941 31 H14 -1.8531 -0.2245 0.7836 H 1 <0> 0.3785 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 5 1 9 4 22 1 10 4 23 1 11 5 9 1 12 5 6 1 13 6 7 2 14 6 24 1 15 7 8 1 16 8 15 1 17 8 9 2 18 9 10 1 19 10 11 2 20 10 12 am 21 12 13 am 22 12 17 1 23 13 14 2 24 13 15 am 25 15 16 1 26 16 25 1 27 16 26 1 28 16 27 1 29 17 28 1 30 17 29 1 31 17 30 1 32 18 31 1 @MOLECULE ZINC00057347 31 32 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> 0.0882 3 H1 0.5293 -0.3651 0.8851 H 1 <0> 0.0650 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> 0.1115 5 N1 -1.4141 -1.9942 0.1252 N.pl3 1 <0> -0.4060 6 C4 -1.4698 -2.8770 -0.8910 C.2 1 <0> 0.2873 7 N2 -1.4298 -4.0969 -0.4187 N.2 1 <0> -0.5015 8 C5 -1.3471 -4.0637 0.9138 C.2 1 <0> 0.3193 9 C6 -1.3295 -2.7271 1.2921 C.2 1 <0> -0.1600 10 C7 -1.2399 -2.4013 2.6626 C.2 1 <0> 0.5951 11 O1 -1.2259 -1.2369 3.0195 O.2 1 <0> -0.5160 12 N3 -1.1703 -3.3950 3.5728 N.am 1 <0> -0.5521 13 C8 -1.1853 -4.6842 3.1925 C.2 1 <0> 0.7067 14 O2 -1.1213 -5.5531 4.0408 O.2 1 <0> -0.5328 15 N4 -1.2774 -5.0378 1.8966 N.am 1 <0> -0.5106 16 C9 -1.2888 -6.4546 1.5241 C.3 1 <0> 0.0892 17 C10 -1.0767 -3.0639 4.9968 C.3 1 <0> 0.0840 18 O3 0.6709 -0.4649 -1.1737 O.3 1 <0> -0.5668 19 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0682 20 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0696 21 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0736 22 H5 -1.9701 -0.1109 0.8621 H 1 <0> 0.1182 23 H6 -1.9334 -0.2470 -0.9122 H 1 <0> 0.1119 24 H7 -1.5378 -2.6173 -1.9371 H 1 <0> 0.2292 25 H8 -0.2660 -6.7974 1.3675 H 1 <0> 0.0729 26 H9 -1.7488 -7.0366 2.3228 H 1 <0> 0.0932 27 H10 -1.8601 -6.5841 0.6049 H 1 <0> 0.0927 28 H11 -2.0787 -2.9900 5.4193 H 1 <0> 0.0766 29 H12 -0.5203 -3.8446 5.5155 H 1 <0> 0.0963 30 H13 -0.5613 -2.1108 5.1150 H 1 <0> 0.0943 31 H14 1.5879 -0.1667 -1.2470 H 1 <0> 0.3865 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 5 1 9 4 22 1 10 4 23 1 11 5 9 1 12 5 6 1 13 6 7 2 14 6 24 1 15 7 8 1 16 8 15 1 17 8 9 2 18 9 10 1 19 10 11 2 20 10 12 am 21 12 13 am 22 12 17 1 23 13 14 2 24 13 15 am 25 15 16 1 26 16 25 1 27 16 26 1 28 16 27 1 29 17 28 1 30 17 29 1 31 17 30 1 32 18 31 1 @MOLECULE ZINC03831297 49 52 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> -0.1498 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.0188 4 N1 0.7620 -1.9797 1.2335 N.4 1 <0> -0.3807 5 C4 1.5413 -2.4500 0.0825 C.3 1 <0> -0.0057 6 C5 1.4915 -3.9785 0.0225 C.3 1 <0> -0.0898 7 H1 0.4564 -4.3057 -0.0755 H 1 <0> 0.1056 8 C6 2.0894 -4.5511 1.3104 C.3 1 <0> -0.1280 9 C7 1.3224 -3.9941 2.5139 C.3 1 <0> -0.0374 10 H2 0.2849 -4.3245 2.4620 H 1 <0> 0.1035 11 C8 1.3660 -2.4660 2.4808 C.3 1 <0> 0.0403 12 H3 2.4096 -2.1519 2.5004 H 1 <0> 0.1338 13 C9 0.6519 -1.8029 3.6680 C.3 1 <0> -0.0487 14 C10 1.2431 -2.3615 4.9372 C.2 1 <0> -0.2001 15 C11 1.3799 -1.9435 6.1860 C.2 1 <0> 0.0906 16 N2 2.0288 -2.9050 6.9462 N.pl3 1 <0> -0.5884 17 H4 2.2370 -2.8174 7.8896 H 1 <0> 0.4239 18 C12 2.3315 -3.9901 6.1806 C.ar 1 <0> 0.1146 19 C13 1.8482 -3.6929 4.9010 C.ar 1 <0> -0.1355 20 C14 1.9396 -4.5043 3.7807 C.ar 1 <0> -0.0472 21 C15 2.5727 -5.6886 3.9900 C.ar 1 <0> -0.1170 22 C16 3.0839 -6.0020 5.2486 C.ar 1 <0> -0.0959 23 C17 2.9571 -5.2232 6.3564 C.ar 1 <0> -0.1047 24 C18 2.2993 -4.4696 -1.1805 C.3 1 <0> -0.0921 25 S1 2.1186 -6.2678 -1.3367 S.3 1 <0> -0.2398 26 C19 3.1225 -6.6852 -2.7888 C.3 1 <0> -0.1233 27 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0665 28 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0771 29 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0674 30 H8 -1.0205 -0.3814 0.0098 H 1 <0> 0.0868 31 H9 0.5123 -0.3556 -0.8948 H 1 <0> 0.0853 32 H10 1.7647 -0.1336 1.2338 H 1 <0> 0.1304 33 H11 0.2319 -0.1594 2.1383 H 1 <0> 0.1370 34 H12 1.1208 -2.0365 -0.8342 H 1 <0> 0.1362 35 H13 2.5761 -2.1240 0.1869 H 1 <0> 0.1315 36 H14 2.0077 -5.6380 1.2979 H 1 <0> 0.1093 37 H15 3.1387 -4.2650 1.3833 H 1 <0> 0.0877 38 H16 0.8044 -0.7242 3.6340 H 1 <0> 0.0980 39 H17 -0.4141 -2.0265 3.6285 H 1 <0> 0.0928 40 H18 1.0357 -0.9902 6.5592 H 1 <0> 0.1734 41 H19 2.6800 -6.3911 3.1768 H 1 <0> 0.1269 42 H20 3.5803 -6.9535 5.3697 H 1 <0> 0.1259 43 H21 3.3580 -5.5229 7.3134 H 1 <0> 0.1359 44 H22 1.9317 -3.9874 -2.0863 H 1 <0> 0.0926 45 H23 3.3510 -4.2212 -1.0378 H 1 <0> 0.0922 46 H24 4.1568 -6.3902 -2.6124 H 1 <0> 0.0813 47 H25 3.0762 -7.7598 -2.9658 H 1 <0> 0.1099 48 H26 2.7375 -6.1565 -3.6608 H 1 <0> 0.0810 49 H27 -0.1826 -2.3271 1.1611 H 1 <0> 0.4212 @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 11 1 12 4 5 1 13 4 49 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 1 21 8 36 1 22 8 37 1 23 9 10 1 24 9 20 1 25 9 11 1 26 11 12 1 27 11 13 1 28 13 14 1 29 13 38 1 30 13 39 1 31 14 19 1 32 14 15 2 33 15 16 1 34 15 40 1 35 16 17 1 36 16 18 1 37 18 23 ar 38 18 19 ar 39 19 20 ar 40 20 21 ar 41 21 22 ar 42 21 41 1 43 22 23 ar 44 22 42 1 45 23 43 1 46 24 25 1 47 24 44 1 48 24 45 1 49 25 26 1 50 26 46 1 51 26 47 1 52 26 48 1 @MOLECULE ZINC00057341 32 32 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> -0.3053 3 C2 0.6062 -0.6075 -1.0564 C.ar 1 <0> 0.1017 4 C3 1.1729 0.1590 -2.0621 C.ar 1 <0> -0.1732 5 C4 1.7870 -0.4560 -3.1371 C.ar 1 <0> -0.1152 6 C5 1.8372 -1.8356 -3.2121 C.ar 1 <0> -0.1170 7 C6 1.2734 -2.6062 -2.2124 C.ar 1 <0> -0.1743 8 C7 0.6617 -1.9961 -1.1290 C.ar 1 <0> 0.0980 9 O2 0.1119 -2.7526 -0.1417 O.3 1 <0> -0.2901 10 C8 0.2064 -4.1715 -0.2827 C.3 1 <0> 0.0304 11 C9 -0.4630 -4.8487 0.9148 C.3 1 <0> 0.1136 12 H1 -0.0216 -4.4734 1.8380 H 1 <0> 0.1229 13 C10 -0.2536 -6.3618 0.8278 C.3 1 <0> 0.0576 14 O3 -0.7767 -6.9835 2.0033 O.3 1 <0> -0.3524 15 C11 -0.6710 -8.3233 2.0849 C.2 1 <0> 0.6508 16 O4 -0.1490 -8.9476 1.1825 O.2 1 <0> -0.5742 17 N1 -1.1443 -8.9719 3.1673 N.am 1 <0> -0.8229 18 O5 -1.8625 -4.5601 0.9043 O.3 1 <0> -0.5394 19 H2 1.0053 1.8021 0.0021 H 1 <0> 0.0551 20 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0553 21 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.1019 22 H5 1.1344 1.2368 -2.0063 H 1 <0> 0.1361 23 H6 2.2283 0.1425 -3.9203 H 1 <0> 0.1282 24 H7 2.3175 -2.3124 -4.0537 H 1 <0> 0.1282 25 H8 1.3136 -3.6837 -2.2735 H 1 <0> 0.1340 26 H9 -0.2940 -4.4795 -1.2008 H 1 <0> 0.0712 27 H10 1.2558 -4.4633 -0.3254 H 1 <0> 0.0768 28 H11 -0.7709 -6.7503 -0.0495 H 1 <0> 0.0780 29 H12 0.8118 -6.5771 0.7463 H 1 <0> 0.0836 30 H13 -1.5610 -8.4736 3.8876 H 1 <0> 0.4110 31 H14 -1.0681 -9.9372 3.2260 H 1 <0> 0.4279 32 H15 -2.3213 -4.8665 0.1101 H 1 <0> 0.3759 @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 23 1 12 6 7 ar 13 6 24 1 14 7 8 ar 15 7 25 1 16 8 9 1 17 9 10 1 18 10 11 1 19 10 26 1 20 10 27 1 21 11 12 1 22 11 13 1 23 11 18 1 24 13 14 1 25 13 28 1 26 13 29 1 27 14 15 1 28 15 16 2 29 15 17 am 30 17 30 1 31 17 31 1 32 18 32 1 @MOLECULE ZINC00057340 32 32 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> -0.3053 3 C2 0.6062 -0.6075 -1.0564 C.ar 1 <0> 0.1017 4 C3 1.1729 0.1590 -2.0621 C.ar 1 <0> -0.1732 5 C4 1.7870 -0.4560 -3.1371 C.ar 1 <0> -0.1152 6 C5 1.8372 -1.8356 -3.2121 C.ar 1 <0> -0.1170 7 C6 1.2734 -2.6062 -2.2124 C.ar 1 <0> -0.1743 8 C7 0.6617 -1.9961 -1.1290 C.ar 1 <0> 0.0980 9 O2 0.1119 -2.7526 -0.1417 O.3 1 <0> -0.2901 10 C8 0.2064 -4.1715 -0.2827 C.3 1 <0> 0.0303 11 C9 -0.4630 -4.8487 0.9148 C.3 1 <0> 0.1136 12 H1 -1.4874 -4.4887 1.0100 H 1 <0> 0.1229 13 C10 -0.4725 -6.3641 0.7041 C.3 1 <0> 0.0576 14 O3 -1.1995 -6.9879 1.7645 O.3 1 <0> -0.3524 15 C11 -1.3026 -8.3299 1.7280 C.2 1 <0> 0.6508 16 O4 -0.7894 -8.9542 0.8207 O.2 1 <0> -0.5741 17 N1 -1.9751 -8.9806 2.6980 N.am 1 <0> -0.8229 18 O5 0.2637 -4.5379 2.1053 O.3 1 <0> -0.5394 19 H2 1.0053 1.8021 0.0021 H 1 <0> 0.0553 20 H3 -0.5445 1.7859 -0.8732 H 1 <0> 0.0551 21 H4 -0.5275 1.7763 0.9067 H 1 <0> 0.1019 22 H5 1.1344 1.2368 -2.0063 H 1 <0> 0.1361 23 H6 2.2283 0.1425 -3.9203 H 1 <0> 0.1282 24 H7 2.3175 -2.3124 -4.0537 H 1 <0> 0.1282 25 H8 1.3136 -3.6837 -2.2735 H 1 <0> 0.1340 26 H9 -0.2940 -4.4795 -1.2008 H 1 <0> 0.0767 27 H10 1.2558 -4.4633 -0.3254 H 1 <0> 0.0713 28 H11 -0.9492 -6.5955 -0.2485 H 1 <0> 0.0836 29 H12 0.5519 -6.7365 0.6977 H 1 <0> 0.0780 30 H13 -2.3849 -8.4822 3.4222 H 1 <0> 0.4110 31 H14 -2.0494 -9.9474 2.6717 H 1 <0> 0.4279 32 H15 1.1855 -4.8298 2.0910 H 1 <0> 0.3760 @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 23 1 12 6 7 ar 13 6 24 1 14 7 8 ar 15 7 25 1 16 8 9 1 17 9 10 1 18 10 11 1 19 10 26 1 20 10 27 1 21 11 12 1 22 11 13 1 23 11 18 1 24 13 14 1 25 13 28 1 26 13 29 1 27 14 15 1 28 15 16 2 29 15 17 am 30 17 30 1 31 17 31 1 32 18 32 1 @MOLECULE ZINC00057321 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1843 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0297 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1408 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.0977 5 C4 0.6316 -2.0003 -1.3275 C.ar 1 <0> -0.1399 6 C5 1.6125 -2.7766 -0.7383 C.ar 1 <0> -0.1236 7 C6 1.5356 -4.1544 -0.8021 C.ar 1 <0> -0.1362 8 C7 0.4730 -4.7591 -1.4577 C.ar 1 <0> 0.1272 9 C8 -0.5101 -3.9780 -2.0477 C.ar 1 <0> -0.1351 10 C9 -0.4314 -2.6006 -1.9766 C.ar 1 <0> -0.0863 11 O1 0.3954 -6.1144 -1.5223 O.3 1 <0> -0.4944 12 N1 0.7126 -0.4907 1.1921 N.4 1 <0> -0.5060 13 C10 -0.0398 -0.1189 2.3978 C.3 1 <0> -0.0464 14 C11 0.7001 -0.6257 3.6373 C.3 1 <0> 0.1364 15 H2 0.8710 -1.6983 3.5452 H 1 <0> 0.1325 16 C12 -0.1305 -0.3530 4.8648 C.ar 1 <0> -0.1060 17 C13 -0.1415 0.9108 5.4234 C.ar 1 <0> -0.1471 18 C14 -0.9056 1.1645 6.5537 C.ar 1 <0> 0.1389 19 C15 -1.6583 0.1486 7.1224 C.ar 1 <0> -0.1580 20 C16 -1.6456 -1.1185 6.5601 C.ar 1 <0> 0.1383 21 C17 -0.8843 -1.3657 5.4264 C.ar 1 <0> -0.1405 22 O2 -2.3821 -2.1164 7.1156 O.3 1 <0> -0.4910 23 O3 -0.9156 2.4075 7.1029 O.3 1 <0> -0.4909 24 O4 1.9549 0.0485 3.7518 O.3 1 <0> -0.5440 25 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0850 26 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.1091 27 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0818 28 H6 0.2444 -0.0644 -2.1377 H 1 <0> 0.1227 29 H7 1.7648 -0.1951 -1.2215 H 1 <0> 0.0996 30 H8 2.4395 -2.3054 -0.2281 H 1 <0> 0.1272 31 H9 2.3024 -4.7604 -0.3424 H 1 <0> 0.1388 32 H10 -1.3383 -4.4464 -2.5587 H 1 <0> 0.1390 33 H11 -1.1987 -1.9921 -2.4319 H 1 <0> 0.1346 34 H12 -0.0869 -6.5162 -0.7867 H 1 <0> 0.4004 35 H13 0.7982 -1.4950 1.1455 H 1 <0> 0.4262 36 H14 -0.1324 0.9660 2.4481 H 1 <0> 0.1404 37 H15 -1.0328 -0.5668 2.3589 H 1 <0> 0.1445 38 H16 0.4454 1.7017 4.9801 H 1 <0> 0.1327 39 H17 -2.2533 0.3440 8.0023 H 1 <0> 0.1452 40 H18 -0.8776 -2.3515 4.9854 H 1 <0> 0.1375 41 H19 -3.2804 -2.1847 6.7641 H 1 <0> 0.4003 42 H20 -1.6033 2.9881 6.7493 H 1 <0> 0.3999 43 H21 1.8791 1.0087 3.8375 H 1 <0> 0.3896 44 H22 1.6317 -0.0761 1.2281 H 1 <0> 0.4295 @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 12 1 8 4 5 1 9 4 28 1 10 4 29 1 11 5 10 ar 12 5 6 ar 13 6 7 ar 14 6 30 1 15 7 8 ar 16 7 31 1 17 8 9 ar 18 8 11 1 19 9 10 ar 20 9 32 1 21 10 33 1 22 11 34 1 23 12 13 1 24 12 35 1 25 12 44 1 26 13 14 1 27 13 36 1 28 13 37 1 29 14 15 1 30 14 16 1 31 14 24 1 32 16 21 ar 33 16 17 ar 34 17 18 ar 35 17 38 1 36 18 19 ar 37 18 23 1 38 19 20 ar 39 19 39 1 40 20 21 ar 41 20 22 1 42 21 40 1 43 22 41 1 44 23 42 1 45 24 43 1 @MOLECULE ZINC03831296 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1557 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1499 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.0201 4 N1 0.7620 -1.9797 1.2335 N.4 1 <0> -0.3841 5 C4 1.5413 -2.4500 0.0825 C.3 1 <0> -0.0038 6 C5 1.4915 -3.9785 0.0225 C.3 1 <0> -0.0911 7 H1 2.0680 -4.3284 -0.8338 H 1 <0> 0.1316 8 C6 2.0894 -4.5511 1.3104 C.3 1 <0> -0.1290 9 C7 1.3224 -3.9941 2.5139 C.3 1 <0> -0.0377 10 H2 0.2849 -4.3245 2.4620 H 1 <0> 0.1018 11 C8 1.3660 -2.4660 2.4808 C.3 1 <0> 0.0394 12 H3 2.4096 -2.1519 2.5004 H 1 <0> 0.1357 13 C9 0.6519 -1.8029 3.6680 C.3 1 <0> -0.0489 14 C10 1.2431 -2.3615 4.9372 C.2 1 <0> -0.2004 15 C11 1.3799 -1.9435 6.1860 C.2 1 <0> 0.0907 16 N2 2.0288 -2.9050 6.9462 N.pl3 1 <0> -0.5883 17 H4 2.2370 -2.8174 7.8896 H 1 <0> 0.4239 18 C12 2.3315 -3.9901 6.1806 C.ar 1 <0> 0.1147 19 C13 1.8482 -3.6929 4.9010 C.ar 1 <0> -0.1357 20 C14 1.9396 -4.5043 3.7807 C.ar 1 <0> -0.0459 21 C15 2.5726 -5.6886 3.9900 C.ar 1 <0> -0.1163 22 C16 3.0838 -6.0020 5.2486 C.ar 1 <0> -0.0957 23 C17 2.9571 -5.2232 6.3564 C.ar 1 <0> -0.1050 24 C18 0.0388 -4.4378 -0.1168 C.3 1 <0> -0.1192 25 S1 -0.0079 -6.2379 -0.3361 S.3 1 <0> -0.2201 26 C19 -1.7759 -6.6162 -0.4840 C.3 1 <0> -0.1286 27 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0674 28 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0772 29 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0672 30 H8 -1.0205 -0.3814 0.0098 H 1 <0> 0.0848 31 H9 0.5123 -0.3556 -0.8948 H 1 <0> 0.0864 32 H10 1.7647 -0.1336 1.2338 H 1 <0> 0.1322 33 H11 0.2319 -0.1594 2.1383 H 1 <0> 0.1362 34 H12 1.1208 -2.0365 -0.8342 H 1 <0> 0.1367 35 H13 2.5761 -2.1240 0.1869 H 1 <0> 0.1374 36 H14 2.0077 -5.6380 1.2979 H 1 <0> 0.1103 37 H15 3.1387 -4.2650 1.3833 H 1 <0> 0.0908 38 H16 0.8044 -0.7242 3.6340 H 1 <0> 0.0985 39 H17 -0.4141 -2.0265 3.6285 H 1 <0> 0.0907 40 H18 1.0357 -0.9902 6.5592 H 1 <0> 0.1733 41 H19 2.6800 -6.3911 3.1768 H 1 <0> 0.1268 42 H20 3.5802 -6.9535 5.3697 H 1 <0> 0.1259 43 H21 3.3580 -5.5229 7.3134 H 1 <0> 0.1358 44 H22 -0.5158 -4.1667 0.7816 H 1 <0> 0.0753 45 H23 -0.4137 -3.9544 -0.9827 H 1 <0> 0.0958 46 H24 -2.1901 -6.0871 -1.3421 H 1 <0> 0.0815 47 H25 -1.9075 -7.6896 -0.6207 H 1 <0> 0.1115 48 H26 -2.2922 -6.2994 0.4222 H 1 <0> 0.0796 49 H27 -0.1826 -2.3271 1.1611 H 1 <0> 0.4165 @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 11 1 12 4 5 1 13 4 49 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 1 21 8 36 1 22 8 37 1 23 9 10 1 24 9 20 1 25 9 11 1 26 11 12 1 27 11 13 1 28 13 14 1 29 13 38 1 30 13 39 1 31 14 19 1 32 14 15 2 33 15 16 1 34 15 40 1 35 16 17 1 36 16 18 1 37 18 23 ar 38 18 19 ar 39 19 20 ar 40 20 21 ar 41 21 22 ar 42 21 41 1 43 22 23 ar 44 22 42 1 45 23 43 1 46 24 25 1 47 24 44 1 48 24 45 1 49 25 26 1 50 26 46 1 51 26 47 1 52 26 48 1 @MOLECULE ZINC00057320 44 45 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> 0.0294 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1411 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.0974 5 C4 0.6567 -2.0144 1.2978 C.ar 1 <0> -0.1398 6 C5 -0.3968 -2.6218 1.9557 C.ar 1 <0> -0.0861 7 C6 -0.4771 -3.9998 2.0091 C.ar 1 <0> -0.1351 8 C7 0.5003 -4.7745 1.4014 C.ar 1 <0> 0.1269 9 C8 1.5561 -4.1627 0.7414 C.ar 1 <0> -0.1363 10 C9 1.6291 -2.7842 0.6865 C.ar 1 <0> -0.1233 11 O1 0.4238 -6.1304 1.4528 O.3 1 <0> -0.4945 12 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.5049 13 C10 -0.0856 -0.0931 -2.3936 C.3 1 <0> -0.0477 14 C11 0.6305 -0.5866 -3.6524 C.3 1 <0> 0.1370 15 H2 0.7239 -1.6719 -3.6155 H 1 <0> 0.1338 16 C12 -0.1648 -0.1919 -4.8701 C.ar 1 <0> -0.1061 17 C13 0.0063 1.0598 -5.4298 C.ar 1 <0> -0.1463 18 C14 -0.7249 1.4255 -6.5511 C.ar 1 <0> 0.1389 19 C15 -1.6276 0.5339 -7.1098 C.ar 1 <0> -0.1578 20 C16 -1.7974 -0.7214 -6.5464 C.ar 1 <0> 0.1381 21 C17 -1.0597 -1.0844 -5.4284 C.ar 1 <0> -0.1416 22 O2 -2.6818 -1.5974 -7.0915 O.3 1 <0> -0.4932 23 O3 -0.5565 2.6569 -7.1008 O.3 1 <0> -0.4935 24 O4 1.9312 0.0013 -3.7219 O.3 1 <0> -0.5459 25 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0846 26 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0826 27 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.1093 28 H6 1.7879 -0.2080 1.1895 H 1 <0> 0.0993 29 H7 0.2852 -0.0874 2.1360 H 1 <0> 0.1227 30 H8 -1.1575 -2.0183 2.4286 H 1 <0> 0.1347 31 H9 -1.2999 -4.4738 2.5237 H 1 <0> 0.1390 32 H10 2.3183 -4.7635 0.2676 H 1 <0> 0.1385 33 H11 2.4485 -2.3075 0.1691 H 1 <0> 0.1272 34 H12 -0.0660 -6.5248 0.7183 H 1 <0> 0.4003 35 H13 1.6080 -0.0627 -1.2556 H 1 <0> 0.4286 36 H14 -1.0777 -0.5415 -2.3406 H 1 <0> 0.1456 37 H15 -0.1790 0.9922 -2.4305 H 1 <0> 0.1411 38 H16 0.7094 1.7542 -4.9940 H 1 <0> 0.1327 39 H17 -2.1978 0.8169 -7.9822 H 1 <0> 0.1449 40 H18 -1.1885 -2.0638 -4.9918 H 1 <0> 0.1372 41 H19 -2.2999 -2.1709 -7.7699 H 1 <0> 0.4026 42 H20 0.1305 2.6937 -7.7804 H 1 <0> 0.4027 43 H21 1.9246 0.9676 -3.7575 H 1 <0> 0.3892 44 H22 0.7761 -1.4825 -1.1724 H 1 <0> 0.4261 @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 12 1 8 4 5 1 9 4 28 1 10 4 29 1 11 5 10 ar 12 5 6 ar 13 6 7 ar 14 6 30 1 15 7 8 ar 16 7 31 1 17 8 9 ar 18 8 11 1 19 9 10 ar 20 9 32 1 21 10 33 1 22 11 34 1 23 12 13 1 24 12 35 1 25 12 44 1 26 13 14 1 27 13 36 1 28 13 37 1 29 14 15 1 30 14 16 1 31 14 24 1 32 16 21 ar 33 16 17 ar 34 17 18 ar 35 17 38 1 36 18 19 ar 37 18 23 1 38 19 20 ar 39 19 39 1 40 20 21 ar 41 20 22 1 42 21 40 1 43 22 41 1 44 23 42 1 45 24 43 1 @MOLECULE ZINC00057319 44 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1849 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0295 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1404 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.0975 5 C4 0.6316 -2.0003 -1.3275 C.ar 1 <0> -0.1406 6 C5 1.6125 -2.7766 -0.7383 C.ar 1 <0> -0.1210 7 C6 1.5356 -4.1544 -0.8021 C.ar 1 <0> -0.1349 8 C7 0.4730 -4.7591 -1.4577 C.ar 1 <0> 0.1268 9 C8 -0.5101 -3.9780 -2.0477 C.ar 1 <0> -0.1355 10 C9 -0.4314 -2.6006 -1.9766 C.ar 1 <0> -0.0866 11 O1 0.3954 -6.1144 -1.5223 O.3 1 <0> -0.4946 12 N1 0.7126 -0.4907 1.1921 N.4 1 <0> -0.5053 13 C10 -0.0398 -0.1189 2.3978 C.3 1 <0> -0.0478 14 C11 0.7001 -0.6257 3.6373 C.3 1 <0> 0.1367 15 H2 1.6931 -0.1778 3.6761 H 1 <0> 0.1353 16 C12 -0.0717 -0.2443 4.8741 C.ar 1 <0> -0.1061 17 C13 -1.0971 -1.0537 5.3242 C.ar 1 <0> -0.1464 18 C14 -1.8094 -0.7046 6.4629 C.ar 1 <0> 0.1387 19 C15 -1.4914 0.4573 7.1490 C.ar 1 <0> -0.1578 20 C16 -0.4622 1.2678 6.6954 C.ar 1 <0> 0.1382 21 C17 0.2508 0.9115 5.5594 C.ar 1 <0> -0.1412 22 O2 -0.1485 2.4077 7.3655 O.3 1 <0> -0.4931 23 O3 -2.8181 -1.5009 6.9049 O.3 1 <0> -0.4936 24 O4 0.8214 -2.0480 3.5713 O.3 1 <0> -0.5459 25 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0848 26 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.1092 27 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0833 28 H6 0.2444 -0.0644 -2.1377 H 1 <0> 0.1226 29 H7 1.7648 -0.1951 -1.2215 H 1 <0> 0.0992 30 H8 2.4395 -2.3054 -0.2281 H 1 <0> 0.1264 31 H9 2.3024 -4.7604 -0.3424 H 1 <0> 0.1385 32 H10 -1.3383 -4.4464 -2.5587 H 1 <0> 0.1387 33 H11 -1.1987 -1.9921 -2.4319 H 1 <0> 0.1344 34 H12 -0.0869 -6.5162 -0.7867 H 1 <0> 0.4002 35 H13 0.7982 -1.4950 1.1455 H 1 <0> 0.4293 36 H14 -0.1324 0.9660 2.4481 H 1 <0> 0.1487 37 H15 -1.0328 -0.5668 2.3589 H 1 <0> 0.1376 38 H16 -1.3447 -1.9586 4.7892 H 1 <0> 0.1320 39 H17 -2.0448 0.7309 8.0352 H 1 <0> 0.1449 40 H18 1.0556 1.5402 5.2081 H 1 <0> 0.1379 41 H19 0.5165 2.2870 8.0571 H 1 <0> 0.4027 42 H20 -2.5359 -2.1825 7.5302 H 1 <0> 0.4025 43 H21 -0.0252 -2.5137 3.5341 H 1 <0> 0.3886 44 H22 1.6317 -0.0761 1.2281 H 1 <0> 0.4257 @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 12 1 8 4 5 1 9 4 28 1 10 4 29 1 11 5 10 ar 12 5 6 ar 13 6 7 ar 14 6 30 1 15 7 8 ar 16 7 31 1 17 8 9 ar 18 8 11 1 19 9 10 ar 20 9 32 1 21 10 33 1 22 11 34 1 23 12 13 1 24 12 35 1 25 12 44 1 26 13 14 1 27 13 36 1 28 13 37 1 29 14 15 1 30 14 16 1 31 14 24 1 32 16 21 ar 33 16 17 ar 34 17 18 ar 35 17 38 1 36 18 19 ar 37 18 23 1 38 19 20 ar 39 19 39 1 40 20 21 ar 41 20 22 1 42 21 40 1 43 22 41 1 44 23 42 1 45 24 43 1 @MOLECULE ZINC03831283 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5746 1.7008 0.0133 C.3 1 <0> -0.1550 2 C2 0.2868 0.1995 0.0778 C.3 1 <0> 0.0116 3 C3 0.9248 -0.5601 -1.1249 C.3 1 <0> 0.0219 4 H1 0.4590 -1.5408 -1.2212 H 1 <0> 0.1038 5 N1 2.3631 -0.7247 -0.9072 N.am 1 <0> -0.5124 6 C4 2.7741 -0.9526 0.4850 C.3 1 <0> 0.1125 7 H2 3.2710 -1.8984 0.7010 H 1 <0> 0.1593 8 S1 1.2335 -0.6183 1.4400 S.3 1 <0> -0.3208 9 C5 3.6789 0.2647 0.3573 C.3 1 <0> 0.0737 10 H3 4.7409 0.0382 0.4521 H 1 <0> 0.1415 11 C6 3.1921 0.3163 -1.0595 C.2 1 <0> 0.4865 12 O1 3.4534 1.0367 -1.9996 O.2 1 <0> -0.3864 13 N2 3.2596 1.4055 1.1752 N.am 1 <0> -0.6965 14 C7 4.1653 2.3240 1.5655 C.2 1 <0> 0.5185 15 O2 5.3276 2.2062 1.2397 O.2 1 <0> -0.5093 16 C8 3.7339 3.4975 2.4068 C.3 1 <0> 0.0435 17 O3 4.8657 4.3230 2.6890 O.3 1 <0> -0.2874 18 C9 4.6477 5.4322 3.4433 C.ar 1 <0> 0.1308 19 C10 3.3716 5.7172 3.9072 C.ar 1 <0> -0.2112 20 C11 3.1526 6.8451 4.6742 C.ar 1 <0> -0.0793 21 C12 4.2038 7.6899 4.9792 C.ar 1 <0> -0.1610 22 C13 5.4764 7.4084 4.5177 C.ar 1 <0> -0.0808 23 C14 5.7017 6.2784 3.7556 C.ar 1 <0> -0.1489 24 C15 0.6987 0.2270 -2.3900 C.2 1 <0> 0.4966 25 O4 1.6301 0.4481 -3.1450 O.co2 1 <0> -0.6401 26 O5 -0.4156 0.6427 -2.6584 O.co2 1 <0> -0.6810 27 C16 -1.2139 -0.0769 0.1891 C.3 1 <0> -0.1170 28 H4 1.6423 1.8599 -0.1382 H 1 <0> 0.0589 29 H5 0.0204 2.1418 -0.8152 H 1 <0> 0.0975 30 H6 0.2663 2.1703 0.9475 H 1 <0> 0.0634 31 H7 2.3300 1.4998 1.4358 H 1 <0> 0.4141 32 H8 2.9870 4.0779 1.8651 H 1 <0> 0.0965 33 H9 3.3055 3.1364 3.3418 H 1 <0> 0.0975 34 H10 2.5501 5.0579 3.6687 H 1 <0> 0.1291 35 H11 2.1595 7.0673 5.0356 H 1 <0> 0.1251 36 H12 4.0305 8.5714 5.5787 H 1 <0> 0.1227 37 H13 6.2958 8.0700 4.7570 H 1 <0> 0.1290 38 H14 6.6968 6.0566 3.3990 H 1 <0> 0.1325 39 H15 -1.7233 0.3252 -0.6866 H 1 <0> 0.0994 40 H16 -1.3820 -1.1524 0.2453 H 1 <0> 0.0633 41 H17 -1.6054 0.3995 1.0879 H 1 <0> 0.0576 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 1 6 2 3 1 7 2 27 1 8 3 4 1 9 3 5 1 10 3 24 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 31 1 22 14 15 2 23 14 16 1 24 16 17 1 25 16 32 1 26 16 33 1 27 17 18 1 28 18 23 ar 29 18 19 ar 30 19 20 ar 31 19 34 1 32 20 21 ar 33 20 35 1 34 21 22 ar 35 21 36 1 36 22 23 ar 37 22 37 1 38 23 38 1 39 24 25 2 40 24 26 1 41 27 39 1 42 27 40 1 43 27 41 1 @MOLECULE ZINC00057313 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2527 1.6339 -0.0812 C.3 1 <0> -0.1476 2 C2 -0.1845 0.1054 -0.0887 C.3 1 <0> -0.0818 3 C3 0.6063 -0.3679 1.1036 C.ar 1 <0> -0.0892 4 C4 1.9531 -0.6303 0.9787 C.ar 1 <0> -0.1104 5 C5 2.6920 -1.0667 2.0695 C.ar 1 <0> -0.1470 6 C6 2.0960 -1.2437 3.2860 C.ar 1 <0> -0.0781 7 C7 0.7321 -0.9845 3.4374 C.ar 1 <0> -0.0857 8 C8 -0.0204 -0.5354 2.3332 C.ar 1 <0> 0.0974 9 N1 -1.3170 -0.3546 2.7667 N.pl3 1 <0> -0.5742 10 H1 -2.0527 -0.0515 2.2119 H 1 <0> 0.4121 11 C9 -1.4110 -0.6651 4.0907 C.2 1 <0> 0.0809 12 C10 -0.2049 -1.0607 4.5495 C.2 1 <0> -0.1847 13 C11 0.0459 -1.4743 5.9771 C.3 1 <0> -0.0727 14 C12 -1.1544 -1.0117 6.8165 C.3 1 <0> 0.0516 15 O1 -2.3681 -1.3816 6.1565 O.3 1 <0> -0.3296 16 C13 -2.6397 -0.6140 4.9696 C.3 1 <0> 0.2100 17 C14 -3.8273 -1.2383 4.2343 C.3 1 <0> -0.1179 18 C15 -3.4642 -2.6570 3.7912 C.3 1 <0> -0.1430 19 C16 -2.9585 0.8388 5.3281 C.3 1 <0> -0.2045 20 C17 -4.1275 0.8768 6.2783 C.2 1 <0> 0.4986 21 O2 -4.7023 -0.1554 6.5793 O.co2 1 <0> -0.6709 22 O3 -4.4985 1.9398 6.7462 O.co2 1 <0> -0.7065 23 H2 0.7565 2.0429 -0.1290 H 1 <0> 0.0573 24 H3 -0.8247 1.9763 -0.9436 H 1 <0> 0.0563 25 H4 -0.7386 1.9714 0.8342 H 1 <0> 0.0531 26 H5 -1.1938 -0.3036 -0.0409 H 1 <0> 0.0627 27 H6 0.3013 -0.2321 -1.0042 H 1 <0> 0.0726 28 H7 2.4381 -0.4954 0.0232 H 1 <0> 0.1192 29 H8 3.7468 -1.2684 1.9555 H 1 <0> 0.1172 30 H9 2.6787 -1.5840 4.1292 H 1 <0> 0.1167 31 H10 0.1419 -2.5585 6.0361 H 1 <0> 0.0726 32 H11 0.9571 -1.0017 6.3439 H 1 <0> 0.0728 33 H12 -1.1156 -1.4849 7.7977 H 1 <0> 0.0927 34 H13 -1.1200 0.0714 6.9338 H 1 <0> 0.0526 35 H14 -4.6888 -1.2752 4.9010 H 1 <0> 0.1206 36 H15 -4.0705 -0.6354 3.3594 H 1 <0> 0.0524 37 H16 -3.3044 -3.2823 4.6696 H 1 <0> 0.0616 38 H17 -4.2771 -3.0703 3.1940 H 1 <0> 0.0455 39 H18 -2.5526 -2.6291 3.1943 H 1 <0> 0.0416 40 H19 -2.0897 1.2951 5.8025 H 1 <0> 0.0623 41 H20 -3.2089 1.3901 4.4217 H 1 <0> 0.0632 @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 8 ar 9 3 4 ar 10 4 5 ar 11 4 28 1 12 5 6 ar 13 5 29 1 14 6 7 ar 15 6 30 1 16 7 12 1 17 7 8 ar 18 8 9 1 19 9 10 1 20 9 11 1 21 11 16 1 22 11 12 2 23 12 13 1 24 13 14 1 25 13 31 1 26 13 32 1 27 14 15 1 28 14 33 1 29 14 34 1 30 15 16 1 31 16 17 1 32 16 19 1 33 17 18 1 34 17 35 1 35 17 36 1 36 18 37 1 37 18 38 1 38 18 39 1 39 19 20 1 40 19 40 1 41 19 41 1 42 20 21 2 43 20 22 1 @MOLECULE ZINC03831282 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1218 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0323 3 C3 0.9183 -0.5578 -1.1267 C.3 1 <0> 0.0300 4 H1 1.7655 0.1146 -1.2616 H 1 <0> 0.0696 5 N1 1.4152 -1.8973 -0.7968 N.am 1 <0> -0.5068 6 C4 1.5639 -2.1961 0.6340 C.3 1 <0> 0.1076 7 H2 1.1313 -3.1348 0.9800 H 1 <0> 0.1562 8 S1 0.9226 -0.6800 1.4567 S.3 1 <0> -0.3064 9 C5 3.0673 -2.2015 0.4210 C.3 1 <0> 0.0851 10 H3 3.5574 -3.1223 0.7376 H 1 <0> 0.1405 11 C6 2.7129 -2.1678 -1.0358 C.2 1 <0> 0.4951 12 O1 3.3561 -2.3252 -2.0520 O.2 1 <0> -0.4338 13 N2 3.7428 -0.9941 0.9027 N.am 1 <0> -0.6921 14 C7 5.0446 -1.0426 1.2482 C.2 1 <0> 0.5209 15 O2 5.6569 -2.0859 1.1604 O.2 1 <0> -0.5079 16 C8 5.7395 0.1994 1.7437 C.3 1 <0> 0.0447 17 O3 7.1031 -0.1051 2.0435 O.3 1 <0> -0.2884 18 C9 7.8755 0.9132 2.5054 C.ar 1 <0> 0.1302 19 C10 7.3307 2.1781 2.6723 C.ar 1 <0> -0.2109 20 C11 8.1178 3.2114 3.1424 C.ar 1 <0> -0.0793 21 C12 9.4477 2.9860 3.4461 C.ar 1 <0> -0.1603 22 C13 9.9932 1.7264 3.2802 C.ar 1 <0> -0.0807 23 C14 9.2087 0.6882 2.8162 C.ar 1 <0> -0.1487 24 C15 0.1332 -0.6267 -2.4112 C.2 1 <0> 0.5136 25 O4 0.1177 0.3290 -3.1682 O.co2 1 <0> -0.6849 26 O5 -0.4864 -1.6381 -2.6935 O.co2 1 <0> -0.6568 27 C16 -1.4126 -0.5802 -0.0861 C.3 1 <0> -0.1239 28 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0638 29 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0884 30 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0664 31 H7 3.2531 -0.1597 0.9729 H 1 <0> 0.4147 32 H8 5.7000 0.9696 0.9735 H 1 <0> 0.0975 33 H9 5.2414 0.5599 2.6438 H 1 <0> 0.0988 34 H10 6.2921 2.3549 2.4345 H 1 <0> 0.1293 35 H11 7.6941 4.1963 3.2725 H 1 <0> 0.1254 36 H12 10.0615 3.7952 3.8132 H 1 <0> 0.1231 37 H13 11.0324 1.5528 3.5178 H 1 <0> 0.1292 38 H14 9.6341 -0.2965 2.6910 H 1 <0> 0.1325 39 H15 -1.8843 -0.2455 -1.0100 H 1 <0> 0.0793 40 H16 -1.3627 -1.6690 -0.0774 H 1 <0> 0.0700 41 H17 -1.9986 -0.2365 0.7662 H 1 <0> 0.0582 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 1 6 2 3 1 7 2 27 1 8 3 4 1 9 3 5 1 10 3 24 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 31 1 22 14 15 2 23 14 16 1 24 16 17 1 25 16 32 1 26 16 33 1 27 17 18 1 28 18 23 ar 29 18 19 ar 30 19 20 ar 31 19 34 1 32 20 21 ar 33 20 35 1 34 21 22 ar 35 21 36 1 36 22 23 ar 37 22 37 1 38 23 38 1 39 24 25 2 40 24 26 1 41 27 39 1 42 27 40 1 43 27 41 1 @MOLECULE ZINC03831281 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5614 1.7229 0.8938 C.3 1 <0> -0.1370 2 C2 -0.1652 0.2966 0.5069 C.3 1 <0> 0.0158 3 C3 -1.4161 -0.5994 0.2565 C.3 1 <0> 0.0176 4 H1 -1.1189 -1.4876 -0.3011 H 1 <0> 0.1034 5 N1 -2.0070 -1.0029 1.5337 N.am 1 <0> -0.5052 6 C4 -1.0548 -1.2541 2.6244 C.3 1 <0> 0.1130 7 H2 -1.0333 -2.2641 3.0336 H 1 <0> 0.1498 8 S1 0.5401 -0.6287 1.9446 S.3 1 <0> -0.3184 9 C5 -1.8076 -0.2159 3.4443 C.3 1 <0> 0.0794 10 H3 -1.2387 0.6939 3.6358 H 1 <0> 0.1492 11 C6 -2.7167 -0.1259 2.2558 C.2 1 <0> 0.4846 12 O1 -3.7255 0.5086 2.0305 O.2 1 <0> -0.3899 13 N2 -2.4471 -0.7573 4.6461 N.am 1 <0> -0.7021 14 C7 -2.6993 0.0487 5.6965 C.2 1 <0> 0.5187 15 O2 -2.3969 1.2222 5.6468 O.2 1 <0> -0.5043 16 C8 -3.3571 -0.5082 6.9327 C.3 1 <0> 0.0448 17 O3 -3.5167 0.5336 7.8977 O.3 1 <0> -0.2879 18 C9 -4.0984 0.1967 9.0788 C.ar 1 <0> 0.1308 19 C10 -4.5020 -1.1110 9.3065 C.ar 1 <0> -0.2117 20 C11 -5.0927 -1.4510 10.5081 C.ar 1 <0> -0.0801 21 C12 -5.2821 -0.4893 11.4833 C.ar 1 <0> -0.1608 22 C13 -4.8811 0.8147 11.2587 C.ar 1 <0> -0.0802 23 C14 -4.2843 1.1586 10.0611 C.ar 1 <0> -0.1485 24 C15 -2.4337 0.1744 -0.5414 C.2 1 <0> 0.4978 25 O4 -2.0939 0.7676 -1.5509 O.co2 1 <0> -0.6802 26 O5 -3.5969 0.2072 -0.1775 O.co2 1 <0> -0.6425 27 C16 0.7860 0.2871 -0.6914 C.3 1 <0> -0.1168 28 H4 0.3221 2.2680 1.2261 H 1 <0> 0.0645 29 H5 -0.9953 2.2264 0.0299 H 1 <0> 0.0910 30 H6 -1.2933 1.6904 1.7009 H 1 <0> 0.0474 31 H7 -2.6890 -1.6958 4.6858 H 1 <0> 0.4074 32 H8 -4.3343 -0.9150 6.6723 H 1 <0> 0.0972 33 H9 -2.7341 -1.2987 7.3510 H 1 <0> 0.0964 34 H10 -4.3549 -1.8624 8.5448 H 1 <0> 0.1287 35 H11 -5.4071 -2.4688 10.6858 H 1 <0> 0.1248 36 H12 -5.7443 -0.7570 12.4219 H 1 <0> 0.1229 37 H13 -5.0304 1.5642 12.0218 H 1 <0> 0.1294 38 H14 -3.9673 2.1763 9.8878 H 1 <0> 0.1330 39 H15 1.6852 0.8522 -0.4461 H 1 <0> 0.0575 40 H16 1.0572 -0.7409 -0.9319 H 1 <0> 0.0619 41 H17 0.2933 0.7432 -1.5501 H 1 <0> 0.0987 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 8 1 6 2 3 1 7 2 27 1 8 3 4 1 9 3 5 1 10 3 24 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 31 1 22 14 15 2 23 14 16 1 24 16 17 1 25 16 32 1 26 16 33 1 27 17 18 1 28 18 23 ar 29 18 19 ar 30 19 20 ar 31 19 34 1 32 20 21 ar 33 20 35 1 34 21 22 ar 35 21 36 1 36 22 23 ar 37 22 37 1 38 23 38 1 39 24 25 2 40 24 26 1 41 27 39 1 42 27 40 1 43 27 41 1 @MOLECULE ZINC00057278 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1843 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0265 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1410 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1428 5 C4 0.8719 -2.0337 1.1708 C.3 1 <0> -0.0878 6 C5 1.6008 -2.5330 2.3917 C.ar 1 <0> -0.1130 7 C6 2.9792 -2.6404 2.3768 C.ar 1 <0> -0.0940 8 C7 3.6497 -3.0982 3.4945 C.ar 1 <0> -0.1411 9 C8 2.9388 -3.4498 4.6328 C.ar 1 <0> 0.1182 10 C9 1.5558 -3.3406 4.6454 C.ar 1 <0> -0.1425 11 C10 0.8905 -2.8774 3.5269 C.ar 1 <0> -0.0989 12 O1 3.5960 -3.9008 5.7335 O.3 1 <0> -0.4977 13 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.5104 14 C11 -2.0500 -0.1262 -1.2343 C.3 1 <0> -0.0107 15 C12 -3.4854 -0.6557 -1.2235 C.3 1 <0> -0.0997 16 C13 -4.1768 -0.2594 -2.5025 C.ar 1 <0> -0.1013 17 C14 -4.8594 0.9408 -2.5743 C.ar 1 <0> -0.1009 18 C15 -5.4952 1.3089 -3.7453 C.ar 1 <0> -0.1261 19 C16 -5.4488 0.4746 -4.8506 C.ar 1 <0> 0.0988 20 C17 -4.7614 -0.7332 -4.7785 C.ar 1 <0> 0.0877 21 C18 -4.1222 -1.0939 -3.6032 C.ar 1 <0> -0.1216 22 O2 -4.7131 -1.5554 -5.8607 O.3 1 <0> -0.4839 23 O3 -6.0742 0.8350 -6.0032 O.3 1 <0> -0.4847 24 H2 1.0039 1.9031 0.0027 H 1 <0> 0.1068 25 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0825 26 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0828 27 H5 1.7350 -0.0630 1.2804 H 1 <0> 0.1153 28 H6 0.1838 -0.2350 2.1361 H 1 <0> 0.0915 29 H7 -0.1210 -2.4817 1.1320 H 1 <0> 0.0662 30 H8 1.4302 -2.3096 0.2763 H 1 <0> 0.0884 31 H9 3.5321 -2.3666 1.4904 H 1 <0> 0.1283 32 H10 4.7263 -3.1827 3.4821 H 1 <0> 0.1342 33 H11 1.0002 -3.6137 5.5303 H 1 <0> 0.1333 34 H12 -0.1858 -2.7880 3.5377 H 1 <0> 0.1240 35 H13 3.8546 -3.2028 6.3507 H 1 <0> 0.3978 36 H14 -1.3629 -1.5185 0.0898 H 1 <0> 0.4262 37 H15 -2.0643 0.9605 -1.3179 H 1 <0> 0.1362 38 H16 -1.5132 -0.5489 -2.0836 H 1 <0> 0.1335 39 H17 -3.4711 -1.7424 -1.1399 H 1 <0> 0.0974 40 H18 -4.0222 -0.2330 -0.3742 H 1 <0> 0.0989 41 H19 -4.8962 1.5920 -1.7135 H 1 <0> 0.1330 42 H20 -6.0283 2.2466 -3.7985 H 1 <0> 0.1412 43 H21 -3.5849 -2.0290 -3.5458 H 1 <0> 0.1358 44 H22 -3.9621 -1.3901 -6.4470 H 1 <0> 0.3934 45 H23 -5.5183 1.3426 -6.6102 H 1 <0> 0.3958 46 H24 -1.8730 -0.1212 0.7986 H 1 <0> 0.4266 @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 13 1 8 4 5 1 9 4 27 1 10 4 28 1 11 5 6 1 12 5 29 1 13 5 30 1 14 6 11 ar 15 6 7 ar 16 7 8 ar 17 7 31 1 18 8 9 ar 19 8 32 1 20 9 10 ar 21 9 12 1 22 10 11 ar 23 10 33 1 24 11 34 1 25 12 35 1 26 13 14 1 27 13 36 1 28 13 46 1 29 14 15 1 30 14 37 1 31 14 38 1 32 15 16 1 33 15 39 1 34 15 40 1 35 16 21 ar 36 16 17 ar 37 17 18 ar 38 17 41 1 39 18 19 ar 40 18 42 1 41 19 20 ar 42 19 23 1 43 20 21 ar 44 20 22 1 45 21 43 1 46 22 44 1 47 23 45 1 @MOLECULE ZINC03831258 49 52 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.6511 1.4176 -1.0321 C.3 1 <0> -0.1443 2 C2 -1.6533 -0.0880 -0.9658 C.2 1 <0> 0.4572 3 O1 -2.4239 -0.7216 -1.6474 O.2 1 <0> -0.4934 4 O2 -0.7990 -0.7252 -0.1493 O.3 1 <0> -0.2982 5 C3 -0.9045 -2.0763 -0.0439 C.ar 1 <0> 0.0903 6 C4 -0.4233 -2.8919 -1.0577 C.ar 1 <0> -0.1125 7 C5 -0.5313 -4.2647 -0.9481 C.ar 1 <0> -0.0922 8 C6 -1.1184 -4.8260 0.1708 C.ar 1 <0> -0.0588 9 C7 -1.5992 -4.0153 1.1824 C.ar 1 <0> -0.0817 10 C8 -1.4885 -2.6421 1.0801 C.ar 1 <0> -0.1134 11 C9 -1.2350 -6.3239 0.2878 C.3 1 <0> 0.0385 12 C10 -2.6692 -6.7602 0.0954 C.ar 1 <0> -0.1297 13 C11 -3.8304 -6.4902 0.7840 C.ar 1 <0> -0.0612 14 C12 -5.0266 -7.0453 0.3643 C.ar 1 <0> -0.1359 15 C13 -5.0504 -7.8696 -0.7460 C.ar 1 <0> -0.0781 16 C14 -3.8884 -8.1417 -1.4376 C.ar 1 <0> -0.1343 17 C15 -2.6799 -7.5864 -1.0211 C.ar 1 <0> 0.1479 18 N1 -1.3919 -7.7079 -1.5438 N.am 1 <0> -0.6574 19 C16 -0.4890 -7.0038 -0.8406 C.2 1 <0> 0.5445 20 O3 0.6999 -6.9267 -1.0677 O.2 1 <0> -0.4810 21 C17 -0.7127 -6.7902 1.6223 C.ar 1 <0> -0.0722 22 C18 -1.5506 -7.4583 2.4961 C.ar 1 <0> -0.0906 23 C19 -1.0744 -7.8863 3.7202 C.ar 1 <0> -0.1230 24 C20 0.2458 -7.6457 4.0723 C.ar 1 <0> 0.0938 25 C21 1.0845 -6.9756 3.1936 C.ar 1 <0> -0.1152 26 C22 0.6049 -6.5542 1.9685 C.ar 1 <0> -0.0758 27 O4 0.7166 -8.0655 5.2763 O.3 1 <0> -0.2985 28 C23 0.9833 -9.3726 5.4279 C.2 1 <0> 0.4577 29 O5 0.8986 -10.1201 4.4824 O.2 1 <0> -0.4939 30 C24 1.3884 -9.9075 6.7773 C.3 1 <0> -0.1437 31 H1 -2.4065 1.7510 -1.7437 H 1 <0> 0.1059 32 H2 -1.8756 1.8250 -0.0464 H 1 <0> 0.1042 33 H3 -0.6697 1.7656 -1.3543 H 1 <0> 0.1040 34 H4 0.0351 -2.4540 -1.9321 H 1 <0> 0.1314 35 H5 -0.1572 -4.9001 -1.7372 H 1 <0> 0.1298 36 H6 -2.0577 -4.4561 2.0552 H 1 <0> 0.1344 37 H7 -1.8602 -2.0094 1.8725 H 1 <0> 0.1370 38 H8 -3.8078 -5.8463 1.6507 H 1 <0> 0.1309 39 H9 -5.9392 -6.8357 0.9026 H 1 <0> 0.1340 40 H10 -5.9840 -8.3030 -1.0731 H 1 <0> 0.1347 41 H11 -3.9151 -8.7867 -2.3035 H 1 <0> 0.1303 42 H12 -1.1734 -8.2397 -2.3250 H 1 <0> 0.4182 43 H13 -2.5782 -7.6453 2.2216 H 1 <0> 0.1400 44 H14 -1.7294 -8.4075 4.4027 H 1 <0> 0.1317 45 H15 2.1125 -6.7868 3.4655 H 1 <0> 0.1360 46 H16 1.2586 -6.0364 1.2823 H 1 <0> 0.1390 47 H17 1.4097 -9.0917 7.5000 H 1 <0> 0.0949 48 H18 0.6695 -10.6604 7.1005 H 1 <0> 0.1097 49 H19 2.3788 -10.3571 6.7076 H 1 <0> 0.1092 @BOND 1 1 2 1 2 1 31 1 3 1 32 1 4 1 33 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 10 ar 9 5 6 ar 10 6 7 ar 11 6 34 1 12 7 8 ar 13 7 35 1 14 8 9 ar 15 8 11 1 16 9 10 ar 17 9 36 1 18 10 37 1 19 11 19 1 20 11 12 1 21 11 21 1 22 12 17 ar 23 12 13 ar 24 13 14 ar 25 13 38 1 26 14 15 ar 27 14 39 1 28 15 16 ar 29 15 40 1 30 16 17 ar 31 16 41 1 32 17 18 1 33 18 19 am 34 18 42 1 35 19 20 2 36 21 26 ar 37 21 22 ar 38 22 23 ar 39 22 43 1 40 23 24 ar 41 23 44 1 42 24 25 ar 43 24 27 1 44 25 26 ar 45 25 45 1 46 26 46 1 47 27 28 1 48 28 29 2 49 28 30 1 50 30 47 1 51 30 48 1 52 30 49 1 @MOLECULE ZINC31356637 41 43 0 0 0 SMALL USER_CHARGES 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(S)-methylsulfinyl]phenyl]methylene]inden-1-yl]acetic acid @ATOM 1 C1 1.2937 3.9354 0.0381 C.3 1 <0> -0.1190 2 C2 -0.1453 4.3699 0.1446 C.2 1 <0> -0.1237 3 C3 -0.5698 5.6275 0.3669 C.2 1 <0> -0.0151 4 C4 -2.0346 5.6594 0.4056 C.ar 1 <0> -0.0074 5 C5 -2.9536 6.6941 0.6013 C.ar 1 <0> -0.1257 6 C6 -4.3073 6.4229 0.5861 C.ar 1 <0> 0.1030 7 C7 -4.7662 5.1292 0.3772 C.ar 1 <0> -0.1631 8 C8 -3.8742 4.0942 0.1820 C.ar 1 <0> -0.0630 9 C9 -2.5074 4.3483 0.1880 C.ar 1 <0> -0.0939 10 C10 -1.3150 3.4907 0.0225 C.2 1 <0> -0.0157 11 C11 -1.3036 2.1450 -0.2054 C.2 1 <0> -0.0897 12 C12 -0.0551 1.4767 -0.5909 C.ar 1 <0> -0.0205 13 C13 0.7617 2.0295 -1.5851 C.ar 1 <0> -0.0986 14 C14 1.9294 1.3919 -1.9453 C.ar 1 <0> -0.0553 15 C15 2.2960 0.2088 -1.3267 C.ar 1 <0> -0.4570 16 C16 1.4945 -0.3446 -0.3429 C.ar 1 <0> -0.0645 17 C17 0.3233 0.2794 0.0293 C.ar 1 <0> -0.1185 18 S1 3.7912 -0.5974 -1.7947 S.o 1 <0> 1.3287 19 O1 4.1412 -1.3638 -0.6504 O.2 1 <0> -0.8593 20 C18 3.2887 -1.7096 -3.1367 C.3 1 <0> -0.5000 21 F1 -5.1931 7.4252 0.7757 F 1 <0> -0.1410 22 C19 0.3274 6.8244 0.5495 C.3 1 <0> -0.1251 23 C20 0.4959 7.5319 -0.7704 C.2 1 <0> 0.4691 24 O2 -0.0560 7.1077 -1.7580 O.co2 1 <0> -0.6280 25 O3 1.2590 8.6334 -0.8489 O.co2 1 <0> -0.7688 26 H1 1.9508 4.8075 0.1707 H 1 <0> 0.0694 27 H2 1.4701 3.4907 -0.9524 H 1 <0> 0.0960 28 H3 1.5106 3.1909 0.8182 H 1 <0> 0.0604 29 H4 -2.6057 7.7034 0.7645 H 1 <0> 0.1375 30 H5 -5.8279 4.9314 0.3678 H 1 <0> 0.1354 31 H6 -4.2373 3.0900 0.0200 H 1 <0> 0.1303 32 H7 -2.2301 1.5615 -0.1001 H 1 <0> 0.1357 33 H8 0.4771 2.9523 -2.0687 H 1 <0> 0.1420 34 H9 2.5603 1.8165 -2.7121 H 1 <0> 0.1403 35 H10 1.7877 -1.2682 0.1341 H 1 <0> 0.1233 36 H11 -0.3010 -0.1539 0.7967 H 1 <0> 0.1245 37 H12 4.1658 -2.2649 -3.5005 H 1 <0> 0.1050 38 H13 2.8604 -1.1199 -3.9606 H 1 <0> 0.1124 39 H14 2.5352 -2.4184 -2.7627 H 1 <0> 0.0793 40 H15 -0.1235 7.5127 1.2795 H 1 <0> 0.0774 41 H16 1.3102 6.4934 0.9162 H 1 <0> 0.0831 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 10 1 6 2 3 2 7 3 4 1 8 3 22 1 9 4 9 ar 10 4 5 ar 11 5 6 ar 12 5 29 1 13 6 7 ar 14 6 21 1 15 7 8 ar 16 7 30 1 17 8 9 ar 18 8 31 1 19 9 10 1 20 10 11 2 21 11 12 1 22 11 32 1 23 12 17 ar 24 12 13 ar 25 13 14 ar 26 13 33 1 27 14 15 ar 28 14 34 1 29 15 16 ar 30 15 18 1 31 16 17 ar 32 16 35 1 33 17 36 1 34 18 19 2 35 18 20 1 36 20 37 1 37 20 38 1 38 20 39 1 39 22 23 1 40 22 40 1 41 22 41 1 42 23 24 2 43 23 25 1 @MOLECULE ZINC03831243 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0991 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.1310 3 C3 -1.0924 -0.8180 0.0026 C.2 1 <0> -0.2980 4 C4 -0.5925 -2.2011 -0.0072 C.2 1 <0> 0.1860 5 N1 0.7146 -2.1331 -0.0128 N.2 1 <0> -0.3020 6 O1 1.0949 -0.7716 -0.0130 O.3 1 <0> -0.0710 7 C5 -1.4127 -3.4369 -0.0101 C.ar 1 <0> -0.0441 8 C6 -2.6219 -3.4755 0.6819 C.ar 1 <0> -0.0831 9 C7 -3.3812 -4.6279 0.6753 C.ar 1 <0> -0.1145 10 C8 -2.9441 -5.7434 -0.0160 C.ar 1 <0> -0.0979 11 C9 -1.7446 -5.7110 -0.7042 C.ar 1 <0> -0.1217 12 C10 -0.9800 -4.5620 -0.7096 C.ar 1 <0> -0.0808 13 C11 -2.5027 -0.3937 0.0114 C.2 1 <0> 0.6000 14 O2 -3.0900 -0.2132 -1.0382 O.2 1 <0> -0.5104 15 N2 -3.1425 -0.2054 1.1826 N.am 1 <0> -0.7064 16 C12 -4.5454 0.2166 1.1914 C.3 1 <0> 0.0810 17 H1 -5.0759 -0.0699 0.2833 H 1 <0> 0.1517 18 C13 -5.2839 -0.1653 2.4694 C.3 1 <0> 0.1210 19 H2 -4.6845 -0.6050 3.2666 H 1 <0> 0.1482 20 N3 -5.5794 1.2804 2.5560 N.am 1 <0> -0.5039 21 C14 -4.7315 1.6675 1.5607 C.2 1 <0> 0.5078 22 O3 -4.3074 2.7262 1.1482 O.2 1 <0> -0.4285 23 C15 -6.9874 1.6561 2.3877 C.3 1 <0> 0.0167 24 H3 -7.1657 1.9075 1.3421 H 1 <0> 0.0731 25 C16 -7.9440 0.5039 2.8020 C.3 1 <0> 0.0531 26 S1 -6.9271 -0.9416 2.1934 S.3 1 <0> -0.3188 27 C17 -9.2855 0.5965 2.0721 C.3 1 <0> -0.1264 28 C18 -8.1364 0.4505 4.3189 C.3 1 <0> -0.1318 29 C19 -7.2791 2.8643 3.2398 C.2 1 <0> 0.5138 30 O4 -6.3891 3.3751 3.8982 O.co2 1 <0> -0.6589 31 O5 -8.4050 3.3310 3.2708 O.co2 1 <0> -0.6834 32 H4 1.0042 1.8801 0.0026 H 1 <0> 0.0942 33 H5 -0.5455 1.8639 -0.8728 H 1 <0> 0.1054 34 H6 -0.5286 1.8543 0.9071 H 1 <0> 0.1054 35 H7 -2.9638 -2.6054 1.2226 H 1 <0> 0.1271 36 H8 -4.3184 -4.6589 1.2113 H 1 <0> 0.1338 37 H9 -3.5413 -6.6432 -0.0181 H 1 <0> 0.1291 38 H10 -1.4078 -6.5851 -1.2417 H 1 <0> 0.1304 39 H11 -0.0460 -4.5362 -1.2513 H 1 <0> 0.1291 40 H12 -2.6741 -0.3494 2.0198 H 1 <0> 0.4084 41 H13 -9.1189 0.5357 0.9967 H 1 <0> 0.0616 42 H14 -9.9282 -0.2255 2.3873 H 1 <0> 0.0627 43 H15 -9.7651 1.5454 2.3124 H 1 <0> 0.0999 44 H16 -8.5622 1.3925 4.6645 H 1 <0> 0.0898 45 H17 -8.8113 -0.3674 4.5710 H 1 <0> 0.0599 46 H18 -7.1728 0.2884 4.8019 H 1 <0> 0.0601 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 13 1 9 4 5 2 10 4 7 1 11 5 6 1 12 7 12 ar 13 7 8 ar 14 8 9 ar 15 8 35 1 16 9 10 ar 17 9 36 1 18 10 11 ar 19 10 37 1 20 11 12 ar 21 11 38 1 22 12 39 1 23 13 14 2 24 13 15 am 25 15 16 1 26 15 40 1 27 16 17 1 28 16 21 1 29 16 18 1 30 18 19 1 31 18 26 1 32 18 20 1 33 20 21 am 34 20 23 1 35 21 22 2 36 23 24 1 37 23 25 1 38 23 29 1 39 25 26 1 40 25 27 1 41 25 28 1 42 27 41 1 43 27 42 1 44 27 43 1 45 28 44 1 46 28 45 1 47 28 46 1 48 29 30 2 49 29 31 1 @MOLECULE ZINC00057262 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1791 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0549 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1794 4 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1774 5 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.5004 6 C5 2.0678 0.0307 -1.2170 C.3 1 <0> -0.0541 7 C6 2.7840 -0.4628 -2.4758 C.3 1 <0> 0.1483 8 H1 2.7213 -1.5498 -2.5270 H 1 <0> 0.1315 9 C7 4.2310 -0.0447 -2.4270 C.ar 1 <0> -0.1869 10 C8 4.5872 1.2478 -2.7655 C.ar 1 <0> -0.0396 11 C9 5.9135 1.6348 -2.7224 C.ar 1 <0> -0.1086 12 C10 6.8893 0.7232 -2.3379 C.ar 1 <0> 0.2617 13 C11 6.5274 -0.5747 -1.9980 C.ar 1 <0> -0.1096 14 C12 5.1986 -0.9529 -2.0385 C.ar 1 <0> -0.0326 15 Cl1 7.7422 -1.7180 -1.5174 Cl 1 <0> -0.0409 16 N2 8.2320 1.1109 -2.2935 N.pl3 1 <0> -0.8497 17 Cl2 6.3597 3.2574 -3.1486 Cl 1 <0> -0.0415 18 O1 2.1628 0.1050 -3.6307 O.3 1 <0> -0.5460 19 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0812 20 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0830 21 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.1061 22 H5 0.2319 -0.1594 2.1383 H 1 <0> 0.1060 23 H6 0.7568 -1.6008 1.2356 H 1 <0> 0.0832 24 H7 1.7647 -0.1336 1.2338 H 1 <0> 0.0819 25 H8 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0828 26 H9 -1.4185 -1.6235 0.0069 H 1 <0> 0.0828 27 H10 -1.9435 -0.1821 0.9097 H 1 <0> 0.1065 28 H11 0.7033 -1.4867 -1.2121 H 1 <0> 0.4272 29 H12 2.0530 1.1205 -1.2110 H 1 <0> 0.1387 30 H13 2.5950 -0.3304 -0.3340 H 1 <0> 0.1468 31 H14 3.8283 1.9558 -3.0643 H 1 <0> 0.1376 32 H15 4.9161 -1.9603 -1.7706 H 1 <0> 0.1438 33 H16 8.4833 2.0171 -2.5313 H 1 <0> 0.4115 34 H17 8.9122 0.4736 -2.0249 H 1 <0> 0.4117 35 H18 2.1814 1.0716 -3.6522 H 1 <0> 0.3879 36 H19 0.2017 -0.1436 -2.0240 H 1 <0> 0.4306 @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 36 1 17 6 7 1 18 6 29 1 19 6 30 1 20 7 8 1 21 7 9 1 22 7 18 1 23 9 14 ar 24 9 10 ar 25 10 11 ar 26 10 31 1 27 11 12 ar 28 11 17 1 29 12 13 ar 30 12 16 1 31 13 14 ar 32 13 15 1 33 14 32 1 34 16 33 1 35 16 34 1 36 18 35 1 @MOLECULE ZINC00057261 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1794 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0549 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1793 4 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1774 5 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.4999 6 C5 2.0678 0.0307 -1.2170 C.3 1 <0> -0.0540 7 C6 2.7840 -0.4628 -2.4758 C.3 1 <0> 0.1483 8 H1 2.2568 -0.1017 -3.3589 H 1 <0> 0.1326 9 C7 4.1978 0.0589 -2.4865 C.ar 1 <0> -0.1873 10 C8 5.1922 -0.6302 -1.8169 C.ar 1 <0> -0.0386 11 C9 6.4900 -0.1546 -1.8241 C.ar 1 <0> -0.1087 12 C10 6.7949 1.0173 -2.5058 C.ar 1 <0> 0.2616 13 C11 5.7930 1.7068 -3.1779 C.ar 1 <0> -0.1097 14 C12 4.4985 1.2223 -3.1706 C.ar 1 <0> -0.0334 15 Cl1 6.1679 3.1717 -4.0307 Cl 1 <0> -0.0410 16 N2 8.1065 1.5018 -2.5150 N.pl3 1 <0> -0.8498 17 Cl2 7.7374 -1.0199 -0.9822 Cl 1 <0> -0.0415 18 O1 2.8033 -1.8916 -2.4837 O.3 1 <0> -0.5467 19 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0819 20 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0832 21 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.1060 22 H5 0.2319 -0.1594 2.1383 H 1 <0> 0.1061 23 H6 0.7568 -1.6008 1.2356 H 1 <0> 0.0829 24 H7 1.7647 -0.1336 1.2338 H 1 <0> 0.0813 25 H8 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0828 26 H9 -1.4185 -1.6235 0.0069 H 1 <0> 0.0827 27 H10 -1.9435 -0.1821 0.9097 H 1 <0> 0.1065 28 H11 0.7033 -1.4867 -1.2121 H 1 <0> 0.4302 29 H12 2.0530 1.1205 -1.2110 H 1 <0> 0.1468 30 H13 2.5950 -0.3304 -0.3340 H 1 <0> 0.1388 31 H14 4.9545 -1.5410 -1.2873 H 1 <0> 0.1380 32 H15 3.7201 1.7555 -3.6962 H 1 <0> 0.1437 33 H16 8.8049 1.0197 -2.0451 H 1 <0> 0.4115 34 H17 8.3180 2.3200 -2.9912 H 1 <0> 0.4117 35 H18 3.2576 -2.2830 -1.7250 H 1 <0> 0.3875 36 H19 0.2017 -0.1436 -2.0240 H 1 <0> 0.4274 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 22 1 9 3 23 1 10 3 24 1 11 4 25 1 12 4 26 1 13 4 27 1 14 5 6 1 15 5 28 1 16 5 36 1 17 6 7 1 18 6 29 1 19 6 30 1 20 7 8 1 21 7 9 1 22 7 18 1 23 9 14 ar 24 9 10 ar 25 10 11 ar 26 10 31 1 27 11 12 ar 28 11 17 1 29 12 13 ar 30 12 16 1 31 13 14 ar 32 13 15 1 33 14 32 1 34 16 33 1 35 16 34 1 36 18 35 1 @MOLECULE ZINC03831242 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0960 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.1262 3 C3 -1.0924 -0.8180 0.0026 C.2 1 <0> -0.2935 4 C4 -0.5925 -2.2011 -0.0072 C.2 1 <0> 0.1896 5 N1 0.7146 -2.1331 -0.0128 N.2 1 <0> -0.3008 6 O1 1.0949 -0.7716 -0.0130 O.3 1 <0> -0.0718 7 C5 -1.4127 -3.4369 -0.0101 C.ar 1 <0> -0.0492 8 C6 -2.6219 -3.4755 0.6819 C.ar 1 <0> -0.0783 9 C7 -3.3812 -4.6279 0.6753 C.ar 1 <0> -0.1073 10 C8 -2.9441 -5.7434 -0.0160 C.ar 1 <0> -0.0950 11 C9 -1.7446 -5.7110 -0.7042 C.ar 1 <0> -0.1224 12 C10 -0.9800 -4.5620 -0.7096 C.ar 1 <0> -0.0822 13 C11 -2.5027 -0.3937 0.0114 C.2 1 <0> 0.5989 14 O2 -3.0900 -0.2132 -1.0382 O.2 1 <0> -0.5127 15 N2 -3.1425 -0.2054 1.1826 N.am 1 <0> -0.6923 16 C12 -4.5454 0.2166 1.1914 C.3 1 <0> 0.0729 17 H1 -4.8279 0.7543 0.2863 H 1 <0> 0.1317 18 C13 -4.9531 0.9342 2.4733 C.3 1 <0> 0.1205 19 H2 -5.5619 1.8310 2.3582 H 1 <0> 0.1582 20 N3 -5.6526 -0.3302 2.7846 N.am 1 <0> -0.5148 21 C14 -5.5019 -0.8931 1.5515 C.2 1 <0> 0.5109 22 O3 -5.9468 -1.8691 0.9854 O.2 1 <0> -0.4208 23 C15 -5.1162 -1.0958 3.9151 C.3 1 <0> 0.0236 24 H3 -4.4100 -1.8364 3.5398 H 1 <0> 0.0663 25 C16 -4.3923 -0.1787 4.9394 C.3 1 <0> 0.0526 26 S1 -3.6264 1.0349 3.7417 S.3 1 <0> -0.3231 27 C17 -3.3259 -0.9447 5.7250 C.3 1 <0> -0.1268 28 C18 -5.3855 0.5132 5.8752 C.3 1 <0> -0.1319 29 C19 -6.2494 -1.8059 4.6097 C.2 1 <0> 0.5131 30 O4 -7.3866 -1.7032 4.1820 O.co2 1 <0> -0.6565 31 O5 -6.0292 -2.4831 5.5993 O.co2 1 <0> -0.6841 32 H4 1.0042 1.8801 0.0026 H 1 <0> 0.0934 33 H5 -0.5455 1.8639 -0.8728 H 1 <0> 0.1026 34 H6 -0.5286 1.8543 0.9071 H 1 <0> 0.1036 35 H7 -2.9638 -2.6054 1.2226 H 1 <0> 0.1194 36 H8 -4.3184 -4.6589 1.2113 H 1 <0> 0.1354 37 H9 -3.5413 -6.6432 -0.0181 H 1 <0> 0.1302 38 H10 -1.4078 -6.5851 -1.2417 H 1 <0> 0.1305 39 H11 -0.0460 -4.5362 -1.2513 H 1 <0> 0.1287 40 H12 -2.6741 -0.3494 2.0198 H 1 <0> 0.4152 41 H13 -2.5827 -1.3437 5.0347 H 1 <0> 0.0587 42 H14 -2.8411 -0.2710 6.4314 H 1 <0> 0.0640 43 H15 -3.7944 -1.7653 6.2684 H 1 <0> 0.1012 44 H16 -5.9505 -0.2390 6.4257 H 1 <0> 0.0902 45 H17 -4.8427 1.1460 6.5775 H 1 <0> 0.0600 46 H18 -6.0708 1.1255 5.2891 H 1 <0> 0.0618 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 13 1 9 4 5 2 10 4 7 1 11 5 6 1 12 7 12 ar 13 7 8 ar 14 8 9 ar 15 8 35 1 16 9 10 ar 17 9 36 1 18 10 11 ar 19 10 37 1 20 11 12 ar 21 11 38 1 22 12 39 1 23 13 14 2 24 13 15 am 25 15 16 1 26 15 40 1 27 16 17 1 28 16 21 1 29 16 18 1 30 18 19 1 31 18 26 1 32 18 20 1 33 20 21 am 34 20 23 1 35 21 22 2 36 23 24 1 37 23 25 1 38 23 29 1 39 25 26 1 40 25 27 1 41 25 28 1 42 27 41 1 43 27 42 1 44 27 43 1 45 28 44 1 46 28 45 1 47 28 46 1 48 29 30 2 49 29 31 1 @MOLECULE ZINC00057253 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.4860 -0.8149 -1.7186 C.3 1 <0> -0.0475 2 N1 0.6586 -2.0215 -1.5866 N.4 1 <0> -0.3862 3 C2 1.3965 -3.0408 -0.8287 C.3 1 <0> -0.0576 4 C3 -0.5839 -1.6880 -0.8775 C.3 1 <0> -0.0259 5 C4 -1.4997 -2.9134 -0.8494 C.3 1 <0> -0.1728 6 C5 -2.7938 -2.5661 -0.1108 C.3 1 <0> 0.2373 7 C6 -3.6426 -3.8040 0.0246 C.ar 1 <0> -0.1253 8 C7 -3.1837 -4.8795 0.7617 C.ar 1 <0> -0.1069 9 C8 -3.9623 -6.0150 0.8859 C.ar 1 <0> -0.1166 10 C9 -5.2000 -6.0747 0.2733 C.ar 1 <0> -0.1053 11 C10 -5.6594 -4.9988 -0.4631 C.ar 1 <0> -0.1140 12 C11 -4.8826 -3.8617 -0.5837 C.ar 1 <0> -0.0969 13 C12 -2.4627 -2.0319 1.2589 C.ar 1 <0> -0.0783 14 C13 -1.2081 -2.2444 1.7991 C.ar 1 <0> -0.1288 15 C14 -0.9042 -1.7544 3.0553 C.ar 1 <0> -0.1145 16 C15 -1.8547 -1.0515 3.7723 C.ar 1 <0> -0.0935 17 C16 -3.1092 -0.8385 3.2334 C.ar 1 <0> -0.1057 18 C17 -3.4122 -1.3238 1.9734 C.ar 1 <0> -0.0032 19 Cl1 -4.9858 -1.0509 1.2930 Cl 1 <0> -0.0332 20 O1 -3.5117 -1.5746 -0.8481 O.3 1 <0> -0.5323 21 H1 2.4080 -1.0623 -2.2447 H 1 <0> 0.1256 22 H2 0.9385 -0.0585 -2.2809 H 1 <0> 0.1244 23 H3 1.7255 -0.4284 -0.7279 H 1 <0> 0.1221 24 H4 1.6361 -2.6544 0.1620 H 1 <0> 0.1230 25 H5 0.7826 -3.9361 -0.7308 H 1 <0> 0.1234 26 H6 2.3185 -3.2882 -1.3549 H 1 <0> 0.1279 27 H7 -0.3498 -1.3859 0.1433 H 1 <0> 0.1423 28 H8 -1.0876 -0.8698 -1.3922 H 1 <0> 0.1404 29 H9 -1.7338 -3.2156 -1.8701 H 1 <0> 0.1004 30 H10 -0.9960 -3.7317 -0.3347 H 1 <0> 0.1007 31 H11 -2.2166 -4.8329 1.2403 H 1 <0> 0.1176 32 H12 -3.6034 -6.8556 1.4612 H 1 <0> 0.1266 33 H13 -5.8080 -6.9621 0.3697 H 1 <0> 0.1277 34 H14 -6.6263 -5.0455 -0.9420 H 1 <0> 0.1281 35 H15 -5.2431 -3.0196 -1.1560 H 1 <0> 0.1281 36 H16 -0.4653 -2.7936 1.2396 H 1 <0> 0.1256 37 H17 0.0760 -1.9210 3.4770 H 1 <0> 0.1345 38 H18 -1.6168 -0.6692 4.7540 H 1 <0> 0.1392 39 H19 -3.8517 -0.2897 3.7937 H 1 <0> 0.1407 40 H20 -3.7582 -1.8506 -1.7415 H 1 <0> 0.3828 41 H21 0.4369 -2.3792 -2.5037 H 1 <0> 0.4259 @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 41 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 13 1 19 6 20 1 20 7 12 ar 21 7 8 ar 22 8 9 ar 23 8 31 1 24 9 10 ar 25 9 32 1 26 10 11 ar 27 10 33 1 28 11 12 ar 29 11 34 1 30 12 35 1 31 13 18 ar 32 13 14 ar 33 14 15 ar 34 14 36 1 35 15 16 ar 36 15 37 1 37 16 17 ar 38 16 38 1 39 17 18 ar 40 17 39 1 41 18 19 1 42 20 40 1 @MOLECULE ZINC03831241 46 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.3291 0.6985 -1.1068 C.3 1 <0> -0.1049 2 C2 -1.5628 -0.7903 -1.1125 C.2 1 <0> 0.1319 3 C3 -2.7320 -1.4167 -0.7946 C.2 1 <0> -0.2956 4 C4 -2.4926 -2.8606 -0.9394 C.2 1 <0> 0.1848 5 N1 -1.2482 -3.0037 -1.3189 N.2 1 <0> -0.3031 6 O1 -0.6625 -1.7224 -1.4352 O.3 1 <0> -0.0702 7 C5 -3.4740 -3.9470 -0.7010 C.ar 1 <0> -0.0408 8 C6 -4.4269 -3.8198 0.3080 C.ar 1 <0> -0.0827 9 C7 -5.3378 -4.8336 0.5251 C.ar 1 <0> -0.1167 10 C8 -5.3060 -5.9745 -0.2563 C.ar 1 <0> -0.0997 11 C9 -4.3621 -6.1064 -1.2589 C.ar 1 <0> -0.1226 12 C10 -3.4502 -5.0963 -1.4890 C.ar 1 <0> -0.0804 13 C11 -3.9911 -0.7717 -0.3852 C.2 1 <0> 0.5930 14 O2 -4.8127 -0.4546 -1.2240 O.2 1 <0> -0.5074 15 N2 -4.2330 -0.5328 0.9190 N.am 1 <0> -0.6981 16 C12 -5.4855 0.1089 1.3262 C.3 1 <0> 0.0622 17 H1 -6.3511 -0.2896 0.7970 H 1 <0> 0.1237 18 C13 -5.6743 0.1562 2.8434 C.3 1 <0> 0.1296 19 H2 -6.6212 -0.2127 3.2377 H 1 <0> 0.1635 20 N3 -5.5187 1.6153 2.6606 N.am 1 <0> -0.5290 21 C14 -5.4167 1.6157 1.3060 C.2 1 <0> 0.5105 22 O3 -5.3136 2.4640 0.4455 O.2 1 <0> -0.3742 23 C15 -4.4499 2.2313 3.4502 C.3 1 <0> 0.0194 24 H3 -4.8158 2.4381 4.4559 H 1 <0> 0.1003 25 C16 -3.2282 1.2663 3.5319 C.3 1 <0> 0.0292 26 S1 -4.1651 -0.3385 3.7761 S.3 1 <0> -0.3321 27 C17 -2.3350 1.5871 4.7320 C.3 1 <0> -0.1215 28 C18 -2.4296 1.2553 2.2269 C.3 1 <0> -0.1608 29 C19 -4.0247 3.5211 2.7972 C.2 1 <0> 0.4970 30 O4 -4.7126 4.0165 1.9209 O.co2 1 <0> -0.6411 31 O5 -2.9927 4.0693 3.1451 O.co2 1 <0> -0.6805 32 H4 -0.3025 0.9062 -1.4087 H 1 <0> 0.0963 33 H5 -2.0167 1.1769 -1.8043 H 1 <0> 0.1075 34 H6 -1.4989 1.0891 -0.1035 H 1 <0> 0.1048 35 H7 -4.4522 -2.9297 0.9192 H 1 <0> 0.1297 36 H8 -6.0767 -4.7360 1.3067 H 1 <0> 0.1318 37 H9 -6.0205 -6.7655 -0.0828 H 1 <0> 0.1281 38 H10 -4.3414 -6.9997 -1.8655 H 1 <0> 0.1299 39 H11 -2.7168 -5.1982 -2.2752 H 1 <0> 0.1294 40 H12 -3.5777 -0.7856 1.5880 H 1 <0> 0.4149 41 H13 -2.9124 1.4890 5.6512 H 1 <0> 0.0625 42 H14 -1.4946 0.8934 4.7551 H 1 <0> 0.0570 43 H15 -1.9617 2.6074 4.6446 H 1 <0> 0.1025 44 H16 -1.9273 2.2143 2.1003 H 1 <0> 0.0970 45 H17 -1.6871 0.4580 2.2621 H 1 <0> 0.0600 46 H18 -3.1055 1.0856 1.3888 H 1 <0> 0.0651 @BOND 1 1 2 1 2 1 32 1 3 1 33 1 4 1 34 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 13 1 9 4 5 2 10 4 7 1 11 5 6 1 12 7 12 ar 13 7 8 ar 14 8 9 ar 15 8 35 1 16 9 10 ar 17 9 36 1 18 10 11 ar 19 10 37 1 20 11 12 ar 21 11 38 1 22 12 39 1 23 13 14 2 24 13 15 am 25 15 16 1 26 15 40 1 27 16 17 1 28 16 21 1 29 16 18 1 30 18 19 1 31 18 26 1 32 18 20 1 33 20 21 am 34 20 23 1 35 21 22 2 36 23 24 1 37 23 25 1 38 23 29 1 39 25 26 1 40 25 27 1 41 25 28 1 42 27 41 1 43 27 42 1 44 27 43 1 45 28 44 1 46 28 45 1 47 28 46 1 48 29 30 2 49 29 31 1 @MOLECULE ZINC00057249 42 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0588 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.3835 3 C2 0.7126 -0.4907 1.1921 C.3 1 <0> -0.0492 4 C3 -1.3761 -0.5125 0.0124 C.3 1 <0> -0.0391 5 C4 -2.0780 -0.1101 -1.2861 C.3 1 <0> 0.0881 6 N2 -3.4524 -0.6172 -1.2757 N.pl3 1 <0> -0.5897 7 C5 -4.5324 0.2051 -0.7248 C.3 1 <0> 0.1402 8 C6 -5.1228 1.0574 -1.8185 C.ar 1 <0> -0.1451 9 C7 -4.6024 2.3124 -2.0735 C.ar 1 <0> -0.0833 10 C8 -5.1435 3.0945 -3.0764 C.ar 1 <0> -0.1002 11 C9 -6.2062 2.6211 -3.8252 C.ar 1 <0> -0.0138 12 C10 -6.7266 1.3649 -3.5695 C.ar 1 <0> -0.0987 13 C11 -6.1810 0.5815 -2.5701 C.ar 1 <0> -0.1001 14 Cl1 -6.8867 3.6030 -5.0847 Cl 1 <0> -0.0318 15 C12 -3.7317 -1.8786 -1.7886 C.ar 1 <0> 0.4361 16 C13 -2.7004 -2.6567 -2.3052 C.ar 1 <0> -0.2058 17 C14 -2.9925 -3.9098 -2.8122 C.ar 1 <0> 0.0479 18 C15 -4.3113 -4.3446 -2.7857 C.ar 1 <0> -0.1569 19 C16 -5.2845 -3.5202 -2.2583 C.ar 1 <0> 0.1577 20 N3 -4.9759 -2.3311 -1.7763 N.ar 1 <0> -0.4981 21 H1 1.0047 1.8421 0.0024 H 1 <0> 0.1356 22 H2 -0.5450 1.8259 -0.8730 H 1 <0> 0.1232 23 H3 -0.5280 1.8163 0.9069 H 1 <0> 0.1282 24 H4 0.2024 -0.1392 2.0889 H 1 <0> 0.1261 25 H5 0.7273 -1.5806 1.1861 H 1 <0> 0.1265 26 H6 1.7352 -0.1134 1.1844 H 1 <0> 0.1340 27 H7 -1.3618 -1.5992 0.0961 H 1 <0> 0.1372 28 H8 -1.9129 -0.0898 0.8617 H 1 <0> 0.1415 29 H9 -2.0923 0.9766 -1.3697 H 1 <0> 0.1249 30 H10 -1.5412 -0.5328 -2.1354 H 1 <0> 0.1170 31 H11 -5.3060 -0.4413 -0.3102 H 1 <0> 0.0964 32 H12 -4.1354 0.8470 0.0617 H 1 <0> 0.1240 33 H13 -3.7731 2.6820 -1.4886 H 1 <0> 0.1335 34 H14 -4.7371 4.0751 -3.2753 H 1 <0> 0.1469 35 H15 -7.5563 0.9949 -4.1535 H 1 <0> 0.1461 36 H16 -6.5841 -0.4010 -2.3735 H 1 <0> 0.1156 37 H17 -1.6857 -2.2870 -2.3104 H 1 <0> 0.1729 38 H18 -2.2128 -4.5359 -3.2200 H 1 <0> 0.1805 39 H19 -4.5726 -5.3179 -3.1742 H 1 <0> 0.1893 40 H20 -6.3113 -3.8543 -2.2360 H 1 <0> 0.2147 41 H21 -5.6786 -1.7731 -1.4076 H 1 <0> 0.4402 42 H22 0.4743 -0.3295 -0.8281 H 1 <0> 0.4300 @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 42 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 15 1 19 7 8 1 20 7 31 1 21 7 32 1 22 8 13 ar 23 8 9 ar 24 9 10 ar 25 9 33 1 26 10 11 ar 27 10 34 1 28 11 12 ar 29 11 14 1 30 12 13 ar 31 12 35 1 32 13 36 1 33 15 20 ar 34 15 16 ar 35 16 17 ar 36 16 37 1 37 17 18 ar 38 17 38 1 39 18 19 ar 40 18 39 1 41 19 20 ar 42 19 40 1 43 20 41 1 @MOLECULE ZINC03831238 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1831 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0213 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1456 4 C3 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1426 5 C4 -1.4157 -2.0577 -0.1212 C.3 1 <0> -0.0886 6 C5 -2.8295 -2.5793 -0.1105 C.ar 1 <0> -0.1017 7 C6 -3.4324 -2.9175 1.0866 C.ar 1 <0> -0.1180 8 C7 -4.7292 -3.3959 1.0964 C.ar 1 <0> -0.1144 9 C8 -5.4233 -3.5358 -0.0908 C.ar 1 <0> -0.1108 10 C9 -4.8208 -3.1967 -1.2878 C.ar 1 <0> -0.1127 11 C10 -3.5254 -2.7142 -1.2973 C.ar 1 <0> -0.1123 12 N1 0.7126 -0.4907 1.1921 N.4 1 <0> -0.5125 13 C11 2.1220 -0.0825 1.1220 C.3 1 <0> -0.0110 14 H2 2.1813 0.9981 0.9920 H 1 <0> 0.1531 15 C12 2.7956 -0.7766 -0.0635 C.3 1 <0> -0.1779 16 C13 2.8331 -0.4802 2.4170 C.3 1 <0> 0.1412 17 H3 3.8544 -0.0996 2.4024 H 1 <0> 0.1528 18 C14 2.0962 0.1041 3.5946 C.ar 1 <0> -0.1755 19 C15 1.0202 -0.5717 4.1398 C.ar 1 <0> -0.1268 20 C16 0.3427 -0.0380 5.2189 C.ar 1 <0> -0.1317 21 C17 0.7431 1.1768 5.7559 C.ar 1 <0> 0.1339 22 C18 1.8233 1.8527 5.2074 C.ar 1 <0> -0.1315 23 C19 2.5007 1.3123 4.1315 C.ar 1 <0> -0.0751 24 O1 0.0780 1.7042 6.8173 O.3 1 <0> -0.4958 25 O2 2.8572 -1.9046 2.5292 O.3 1 <0> -0.5267 26 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0826 27 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.1094 28 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0822 29 H7 -1.9156 -0.2570 0.9504 H 1 <0> 0.0904 30 H8 -1.9862 -0.1019 -0.8214 H 1 <0> 0.1175 31 H9 -0.9334 -2.3344 -1.0587 H 1 <0> 0.0892 32 H10 -0.8628 -2.4894 0.7131 H 1 <0> 0.0626 33 H11 -2.8901 -2.8082 2.0141 H 1 <0> 0.1179 34 H12 -5.2000 -3.6608 2.0316 H 1 <0> 0.1265 35 H13 -6.4363 -3.9103 -0.0832 H 1 <0> 0.1277 36 H14 -5.3630 -3.3063 -2.2154 H 1 <0> 0.1278 37 H15 -3.0559 -2.4458 -2.2321 H 1 <0> 0.1235 38 H16 0.2896 -0.0986 2.0201 H 1 <0> 0.4240 39 H17 2.2889 -0.4933 -0.9861 H 1 <0> 0.0843 40 H18 3.8414 -0.4737 -0.1155 H 1 <0> 0.1101 41 H19 2.7363 -1.8572 0.0665 H 1 <0> 0.0894 42 H20 0.7089 -1.5175 3.7213 H 1 <0> 0.1223 43 H21 -0.4982 -0.5660 5.6440 H 1 <0> 0.1414 44 H22 2.1369 2.7987 5.6237 H 1 <0> 0.1429 45 H23 3.3445 1.8359 3.7069 H 1 <0> 0.1393 46 H24 0.4302 1.4333 7.6762 H 1 <0> 0.4056 47 H25 1.9806 -2.3125 2.5482 H 1 <0> 0.3674 48 H26 0.6554 -1.4974 1.2298 H 1 <0> 0.4173 @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 12 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 11 ar 15 6 7 ar 16 7 8 ar 17 7 33 1 18 8 9 ar 19 8 34 1 20 9 10 ar 21 9 35 1 22 10 11 ar 23 10 36 1 24 11 37 1 25 12 13 1 26 12 38 1 27 12 48 1 28 13 14 1 29 13 15 1 30 13 16 1 31 15 39 1 32 15 40 1 33 15 41 1 34 16 17 1 35 16 18 1 36 16 25 1 37 18 23 ar 38 18 19 ar 39 19 20 ar 40 19 42 1 41 20 21 ar 42 20 43 1 43 21 22 ar 44 21 24 1 45 22 23 ar 46 22 44 1 47 23 45 1 48 24 46 1 49 25 47 1 @MOLECULE ZINC03604264 32 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0058 1.2571 0.4267 C.ar 1 <0> -0.0734 2 C2 1.1834 1.8783 0.7509 C.ar 1 <0> -0.0981 3 C3 2.3965 1.3157 0.3496 C.ar 1 <0> -0.1054 4 C4 2.3925 0.1247 -0.3788 C.ar 1 <0> -0.1707 5 C5 1.1977 -0.4920 -0.6995 C.ar 1 <0> 0.2398 6 C6 -0.0054 0.0781 -0.2945 C.ar 1 <0> -0.1626 7 N1 1.1980 -1.6838 -1.4286 N.pl3 1 <0> -0.8751 8 C7 3.8364 -0.2134 -0.6530 C.3 1 <0> 0.1412 9 N2 4.6322 0.8544 -0.0369 N.am 1 <0> -0.6071 10 C8 3.7982 1.7358 0.5413 C.2 1 <0> 0.5689 11 O1 4.1484 2.7358 1.1371 O.2 1 <0> -0.5073 12 C9 6.0944 0.9443 -0.0489 C.3 1 <0> 0.1512 13 H1 6.4240 1.6236 0.7372 H 1 <0> 0.1455 14 C10 6.5640 1.4696 -1.4098 C.3 1 <0> -0.1412 15 C11 6.1864 0.4450 -2.4850 C.3 1 <0> -0.1540 16 C12 6.7716 -0.8935 -2.1194 C.2 1 <0> 0.5222 17 O2 7.0649 -1.6742 -2.9992 O.2 1 <0> -0.4919 18 N3 6.9749 -1.2386 -0.8392 N.am 1 <0> -0.6730 19 C13 6.6845 -0.4211 0.1857 C.2 1 <0> 0.5184 20 O3 6.9013 -0.7879 1.3207 O.2 1 <0> -0.4741 21 H2 -0.9423 1.6926 0.7425 H 1 <0> 0.1361 22 H3 1.1754 2.7996 1.3144 H 1 <0> 0.1328 23 H4 -0.9403 -0.4016 -0.5440 H 1 <0> 0.1335 24 H5 2.0375 -2.0797 -1.7104 H 1 <0> 0.3990 25 H6 0.3588 -2.1153 -1.6529 H 1 <0> 0.4034 26 H7 4.0877 -1.1745 -0.2043 H 1 <0> 0.0860 27 H8 4.0167 -0.2426 -1.7276 H 1 <0> 0.0944 28 H9 6.0762 2.4207 -1.6232 H 1 <0> 0.1065 29 H10 7.6455 1.6047 -1.3966 H 1 <0> 0.0989 30 H11 5.1011 0.3638 -2.5457 H 1 <0> 0.1167 31 H12 6.5831 0.7651 -3.4485 H 1 <0> 0.1231 32 H13 7.3465 -2.1134 -0.6458 H 1 <0> 0.4164 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 10 1 7 3 4 ar 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 7 1 12 6 23 1 13 7 24 1 14 7 25 1 15 8 9 1 16 8 26 1 17 8 27 1 18 9 10 am 19 9 12 1 20 10 11 2 21 12 13 1 22 12 19 1 23 12 14 1 24 14 15 1 25 14 28 1 26 14 29 1 27 15 16 1 28 15 30 1 29 15 31 1 30 16 17 2 31 16 18 am 32 18 19 am 33 18 32 1 34 19 20 2 @MOLECULE ZINC00009342 45 46 0 0 0 SMALL USER_CHARGES 4-[2-dimethylamino-1-(1-hydroxycyclohexyl)-ethyl]phenol @ATOM 1 C1 4.0754 1.7770 3.9402 C.3 1 <0> -0.0526 2 C2 5.8408 1.8687 2.2857 C.3 1 <0> -0.0457 3 C3 4.3854 -0.0630 2.3972 C.3 1 <0> 0.0011 4 C4 2.9174 -0.4882 2.4702 C.3 1 <0> -0.0486 5 H1 2.4740 -0.1068 3.3900 H 1 <0> 0.1101 6 C5 2.8288 -1.9925 2.4560 C.ar 1 <0> -0.1106 7 C6 3.3250 -2.7029 1.3786 C.ar 1 <0> -0.0774 8 C7 3.2501 -4.0823 1.3657 C.ar 1 <0> -0.1474 9 C8 2.6657 -4.7540 2.4297 C.ar 1 <0> 0.1257 10 C9 2.1635 -4.0385 3.5070 C.ar 1 <0> -0.1460 11 C10 2.2464 -2.6596 3.5178 C.ar 1 <0> -0.0893 12 O1 2.5850 -6.1105 2.4164 O.3 1 <0> -0.4985 13 C11 2.1619 0.0786 1.2666 C.3 1 <0> 0.1301 14 C12 0.7353 -0.4742 1.2534 C.3 1 <0> -0.1408 15 C13 -0.0203 0.0926 0.0498 C.3 1 <0> -0.1289 16 C14 -0.0657 1.6187 0.1487 C.3 1 <0> -0.1268 17 C15 1.3609 2.1716 0.1618 C.3 1 <0> -0.1260 18 C16 2.1165 1.6048 1.3655 C.3 1 <0> -0.1593 19 O2 2.8310 -0.3010 0.0623 O.3 1 <0> -0.5539 20 H2 4.7225 1.2870 4.6677 H 1 <0> 0.1234 21 H3 4.1579 2.8582 4.0507 H 1 <0> 0.1212 22 H4 3.0426 1.4722 4.1093 H 1 <0> 0.1167 23 H5 6.0915 1.6307 1.2520 H 1 <0> 0.1193 24 H6 5.8859 2.9480 2.4313 H 1 <0> 0.1194 25 H7 6.5519 1.3821 2.9533 H 1 <0> 0.1203 26 H8 4.9495 -0.5686 3.1810 H 1 <0> 0.1309 27 H9 4.7939 -0.3334 1.4235 H 1 <0> 0.1390 28 H10 3.7752 -2.1792 0.5482 H 1 <0> 0.1418 29 H11 3.6421 -4.6370 0.5261 H 1 <0> 0.1334 30 H12 1.7078 -4.5591 4.3363 H 1 <0> 0.1344 31 H13 1.8556 -2.1022 4.3562 H 1 <0> 0.1272 32 H14 1.7756 -6.4524 2.0126 H 1 <0> 0.3992 33 H15 0.2250 -0.1847 2.1720 H 1 <0> 0.0769 34 H16 0.7677 -1.5615 1.1830 H 1 <0> 0.0861 35 H17 -1.0365 -0.3013 0.0404 H 1 <0> 0.0780 36 H18 0.4901 -0.1970 -0.8688 H 1 <0> 0.0675 37 H19 -0.6039 2.0225 -0.7088 H 1 <0> 0.0774 38 H20 -0.5760 1.9082 1.0673 H 1 <0> 0.0702 39 H21 1.8713 1.8820 -0.7568 H 1 <0> 0.0743 40 H22 1.3285 3.2588 0.2323 H 1 <0> 0.0810 41 H23 1.6061 1.8943 2.2840 H 1 <0> 0.0978 42 H24 3.1328 1.9987 1.3748 H 1 <0> 0.0645 43 H25 2.4062 0.0246 -0.7431 H 1 <0> 0.3898 44 N1 4.4660 1.4033 2.5645 N.4 1 <0> -0.4270 45 H26 3.8217 1.8505 1.9018 H 1 <0> 0.4221 @BOND 1 1 20 1 2 1 21 1 3 1 22 1 4 1 44 1 5 2 23 1 6 2 24 1 7 2 25 1 8 2 44 1 9 3 4 1 10 3 26 1 11 3 27 1 12 3 44 1 13 4 5 1 14 4 6 1 15 4 13 1 16 6 11 ar 17 6 7 ar 18 7 8 ar 19 7 28 1 20 8 9 ar 21 8 29 1 22 9 10 ar 23 9 12 1 24 10 11 ar 25 10 30 1 26 11 31 1 27 12 32 1 28 13 18 1 29 13 14 1 30 13 19 1 31 14 15 1 32 14 33 1 33 14 34 1 34 15 16 1 35 15 35 1 36 15 36 1 37 16 17 1 38 16 37 1 39 16 38 1 40 17 18 1 41 17 39 1 42 17 40 1 43 18 41 1 44 18 42 1 45 19 43 1 46 44 45 1 @MOLECULE ZINC01846079 27 27 0 0 0 SMALL USER_CHARGES 2-[[(2S)-2-(thiophene-2-carbonylsulfanyl)propanoyl]amino]acetic acid @ATOM 1 C1 1.7262 -2.6712 -0.1124 C.3 1 <0> -0.1472 2 C2 0.6055 -2.1713 -1.0263 C.3 1 <0> -0.0995 3 H1 -0.3518 -2.5497 -0.6677 H 1 <0> 0.1229 4 C3 0.5851 -0.6645 -1.0180 C.2 1 <0> 0.5248 5 O1 1.0933 -0.0461 -1.9292 O.2 1 <0> -0.5367 6 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.6932 7 C4 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0762 8 C5 -0.7232 1.9468 1.2500 C.2 1 <0> 0.4597 9 O2 -1.1640 1.1512 2.0453 O.co2 1 <0> -0.6347 10 S1 0.8939 -2.7616 -2.7129 S.3 1 <0> -0.0699 11 C6 0.7210 -4.4972 -2.4634 C.2 1 <0> 0.4146 12 O3 0.4724 -4.9309 -1.3533 O.2 1 <0> -0.4391 13 C7 0.8765 -5.4191 -3.5926 C.2 1 <0> -0.2484 14 C8 0.7813 -6.8016 -3.6111 C.2 1 <0> -0.0667 15 C9 0.9727 -7.4254 -4.8190 C.2 1 <0> -0.1820 16 C10 1.2412 -6.6737 -5.9185 C.2 1 <0> -0.1861 17 S2 1.2297 -5.0532 -5.3026 S.3 1 <0> 0.1830 18 H2 2.6834 -2.2929 -0.4710 H 1 <0> 0.0727 19 H3 1.5525 -2.3158 0.9033 H 1 <0> 0.0800 20 H4 1.7409 -3.7611 -0.1184 H 1 <0> 0.0816 21 H5 -0.4044 -0.4986 0.7308 H 1 <0> 0.4099 22 H6 1.0048 1.8381 0.0023 H 1 <0> 0.0763 23 H7 -0.5450 1.8219 -0.8730 H 1 <0> 0.0766 24 H8 0.5656 -7.3637 -2.7145 H 1 <0> 0.1471 25 H9 0.9102 -8.5009 -4.8945 H 1 <0> 0.1405 26 H10 1.4155 -7.0051 -6.9315 H 1 <0> 0.1919 27 O4 -0.8617 3.2635 1.4708 O.co2 1 <0> -0.7543 @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 10 1 8 4 5 2 9 4 6 am 10 6 7 1 11 6 21 1 12 7 8 1 13 7 22 1 14 7 23 1 15 8 9 2 16 8 27 1 17 10 11 1 18 11 12 2 19 11 13 1 20 13 17 1 21 13 14 2 22 14 15 1 23 14 24 1 24 15 16 2 25 15 25 1 26 16 17 1 27 16 26 1 @MOLECULE ZINC03831236 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0361 1.8472 0.2781 C.3 1 <0> -0.1833 2 C2 -0.0544 0.3224 0.1915 C.3 1 <0> 0.0196 3 H1 0.3068 -0.0083 -0.7823 H 1 <0> 0.1408 4 C3 -1.5102 -0.1131 0.3704 C.3 1 <0> -0.1398 5 C4 -1.6199 -1.6246 0.1601 C.3 1 <0> -0.0883 6 C5 -3.0538 -2.0535 0.3363 C.ar 1 <0> -0.1006 7 C6 -3.5166 -2.4215 1.5858 C.ar 1 <0> -0.1181 8 C7 -4.8319 -2.8149 1.7473 C.ar 1 <0> -0.1148 9 C8 -5.6845 -2.8399 0.6595 C.ar 1 <0> -0.1117 10 C9 -5.2218 -2.4711 -0.5899 C.ar 1 <0> -0.1132 11 C10 -3.9077 -2.0736 -0.7506 C.ar 1 <0> -0.1129 12 N1 0.7697 -0.2779 1.2491 N.4 1 <0> -0.5034 13 C11 2.1856 0.0201 0.9952 C.3 1 <0> -0.0131 14 H2 2.3170 1.0970 0.8900 H 1 <0> 0.1524 15 C12 3.0310 -0.4849 2.1661 C.3 1 <0> -0.1931 16 C13 2.6302 -0.6762 -0.2926 C.3 1 <0> 0.1413 17 H3 1.9711 -0.3837 -1.1100 H 1 <0> 0.1298 18 C14 4.0450 -0.2725 -0.6191 C.ar 1 <0> -0.1521 19 C15 5.1056 -0.9517 -0.0485 C.ar 1 <0> -0.0883 20 C16 6.4034 -0.5833 -0.3458 C.ar 1 <0> -0.1397 21 C17 6.6421 0.4687 -1.2182 C.ar 1 <0> 0.1322 22 C18 5.5762 1.1482 -1.7898 C.ar 1 <0> -0.1402 23 C19 4.2802 0.7726 -1.4932 C.ar 1 <0> -0.0839 24 O1 7.9179 0.8332 -1.5119 O.3 1 <0> -0.4969 25 O2 2.5681 -2.0926 -0.1142 O.3 1 <0> -0.5447 26 H4 1.0532 2.1645 0.0479 H 1 <0> 0.0816 27 H5 -0.6545 2.2934 -0.4375 H 1 <0> 0.1084 28 H6 -0.2259 2.1701 1.2857 H 1 <0> 0.0830 29 H7 -1.8437 0.1389 1.3770 H 1 <0> 0.0909 30 H8 -2.1356 0.4015 -0.3591 H 1 <0> 0.1153 31 H9 -1.2863 -1.8766 -0.8465 H 1 <0> 0.0885 32 H10 -0.9945 -2.1392 0.8896 H 1 <0> 0.0656 33 H11 -2.8506 -2.4019 2.4357 H 1 <0> 0.1182 34 H12 -5.1934 -3.1030 2.7234 H 1 <0> 0.1262 35 H13 -6.7119 -3.1480 0.7856 H 1 <0> 0.1273 36 H14 -5.8878 -2.4910 -1.4398 H 1 <0> 0.1274 37 H15 -3.5472 -1.7818 -1.7260 H 1 <0> 0.1231 38 H16 0.5006 0.1047 2.1432 H 1 <0> 0.4266 39 H17 4.0681 -0.1817 2.0228 H 1 <0> 0.1132 40 H18 2.6536 -0.0605 3.0964 H 1 <0> 0.0910 41 H19 2.9737 -1.5724 2.2132 H 1 <0> 0.0829 42 H20 4.9193 -1.7705 0.6306 H 1 <0> 0.1272 43 H21 7.2315 -1.1136 0.1008 H 1 <0> 0.1384 44 H22 5.7594 1.9675 -2.4692 H 1 <0> 0.1386 45 H23 3.4501 1.2984 -1.9414 H 1 <0> 0.1311 46 H24 8.2920 0.3742 -2.2764 H 1 <0> 0.4025 47 H25 3.1312 -2.4243 0.5986 H 1 <0> 0.3867 48 H26 0.6324 -1.2775 1.2560 H 1 <0> 0.4278 @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 12 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 11 ar 15 6 7 ar 16 7 8 ar 17 7 33 1 18 8 9 ar 19 8 34 1 20 9 10 ar 21 9 35 1 22 10 11 ar 23 10 36 1 24 11 37 1 25 12 13 1 26 12 38 1 27 12 48 1 28 13 14 1 29 13 15 1 30 13 16 1 31 15 39 1 32 15 40 1 33 15 41 1 34 16 17 1 35 16 18 1 36 16 25 1 37 18 23 ar 38 18 19 ar 39 19 20 ar 40 19 42 1 41 20 21 ar 42 20 43 1 43 21 22 ar 44 21 24 1 45 22 23 ar 46 22 44 1 47 23 45 1 48 24 46 1 49 25 47 1 @MOLECULE ZINC03831235 48 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1835 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0211 3 H1 0.5123 -0.3556 -0.8948 H 1 <0> 0.1422 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1408 5 C4 0.8719 -2.0337 1.1708 C.3 1 <0> -0.0892 6 C5 1.6008 -2.5330 2.3917 C.ar 1 <0> -0.1017 7 C6 2.9789 -2.6409 2.3781 C.ar 1 <0> -0.1131 8 C7 3.6475 -3.0988 3.4980 C.ar 1 <0> -0.1134 9 C8 2.9380 -3.4484 4.6317 C.ar 1 <0> -0.1112 10 C9 1.5600 -3.3396 4.6457 C.ar 1 <0> -0.1145 11 C10 0.8918 -2.8776 3.5272 C.ar 1 <0> -0.1174 12 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.5030 13 C11 -2.0500 -0.1262 -1.2343 C.3 1 <0> -0.0130 14 H2 -1.9864 0.9545 -1.3619 H 1 <0> 0.1529 15 C12 -1.3715 -0.8201 -2.4171 C.3 1 <0> -0.1953 16 C13 -3.5198 -0.5466 -1.1711 C.3 1 <0> 0.1420 17 H3 -3.9807 -0.1233 -0.2787 H 1 <0> 0.1310 18 C14 -4.2395 -0.0427 -2.3954 C.ar 1 <0> -0.1518 19 C15 -4.2200 -0.7848 -3.5619 C.ar 1 <0> -0.0889 20 C16 -4.8786 -0.3249 -4.6857 C.ar 1 <0> -0.1400 21 C17 -5.5604 0.8826 -4.6431 C.ar 1 <0> 0.1321 22 C18 -5.5789 1.6252 -3.4714 C.ar 1 <0> -0.1404 23 C19 -4.9231 1.1583 -2.3488 C.ar 1 <0> -0.0833 24 O1 -6.2088 1.3374 -5.7475 O.3 1 <0> -0.4971 25 O2 -3.6057 -1.9721 -1.1210 O.3 1 <0> -0.5457 26 H4 1.0039 1.9031 0.0027 H 1 <0> 0.1077 27 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0814 28 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0835 29 H7 1.7350 -0.0630 1.2804 H 1 <0> 0.1152 30 H8 0.1838 -0.2350 2.1361 H 1 <0> 0.0913 31 H9 -0.1210 -2.4817 1.1320 H 1 <0> 0.0660 32 H10 1.4302 -2.3096 0.2763 H 1 <0> 0.0869 33 H11 3.5331 -2.3677 1.4923 H 1 <0> 0.1228 34 H12 4.7241 -3.1838 3.4870 H 1 <0> 0.1275 35 H13 3.4603 -3.8068 5.5064 H 1 <0> 0.1275 36 H14 1.0057 -3.6130 5.5313 H 1 <0> 0.1266 37 H15 -0.1845 -2.7891 3.5394 H 1 <0> 0.1191 38 H16 -1.3629 -1.5185 0.0898 H 1 <0> 0.4275 39 H17 -1.8715 -0.5334 -3.3422 H 1 <0> 0.1132 40 H18 -0.3244 -0.5206 -2.4621 H 1 <0> 0.0908 41 H19 -1.4351 -1.9008 -2.2895 H 1 <0> 0.0839 42 H20 -3.6891 -1.7248 -3.5945 H 1 <0> 0.1273 43 H21 -4.8625 -0.9046 -5.5968 H 1 <0> 0.1383 44 H22 -6.1090 2.5655 -3.4358 H 1 <0> 0.1386 45 H23 -4.9408 1.7339 -1.4351 H 1 <0> 0.1320 46 H24 -7.1288 1.0465 -5.8112 H 1 <0> 0.4025 47 H25 -3.2143 -2.4168 -1.8853 H 1 <0> 0.3863 48 H26 -1.8730 -0.1212 0.7986 H 1 <0> 0.4263 @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 12 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 11 ar 15 6 7 ar 16 7 8 ar 17 7 33 1 18 8 9 ar 19 8 34 1 20 9 10 ar 21 9 35 1 22 10 11 ar 23 10 36 1 24 11 37 1 25 12 13 1 26 12 38 1 27 12 48 1 28 13 14 1 29 13 15 1 30 13 16 1 31 15 39 1 32 15 40 1 33 15 41 1 34 16 17 1 35 16 18 1 36 16 25 1 37 18 23 ar 38 18 19 ar 39 19 20 ar 40 19 42 1 41 20 21 ar 42 20 43 1 43 21 22 ar 44 21 24 1 45 22 23 ar 46 22 44 1 47 23 45 1 48 24 46 1 49 25 47 1 @MOLECULE ZINC00057206 35 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.0566 1.7774 0.2550 C.3 1 <0> -0.1783 2 C2 -0.6245 0.3105 0.2053 C.3 1 <0> -0.0286 3 H1 0.0304 0.0958 1.0498 H 1 <0> 0.1678 4 C3 0.1133 0.0475 -1.0821 C.2 1 <0> 0.4019 5 O1 -0.4852 -0.3742 -2.0486 O.2 1 <0> -0.4253 6 C4 1.5603 0.3025 -1.1663 C.ar 1 <0> -0.1736 7 C5 2.2552 0.7834 -0.0517 C.ar 1 <0> -0.0746 8 C6 3.6108 1.0196 -0.1376 C.ar 1 <0> -0.1099 9 C7 4.2848 0.7826 -1.3230 C.ar 1 <0> -0.0584 10 C8 3.6044 0.3069 -2.4315 C.ar 1 <0> -0.0459 11 C9 2.2483 0.0597 -2.3590 C.ar 1 <0> -0.0404 12 Cl1 4.4602 0.0138 -3.9131 Cl 1 <0> -0.0379 13 N1 -1.8114 -0.5523 0.2745 N.4 1 <0> -0.4958 14 C10 -1.4010 -1.9245 0.6007 C.3 1 <0> 0.0512 15 C11 -0.5797 -1.9180 1.8916 C.3 1 <0> -0.1794 16 C12 -2.6435 -2.7968 0.7912 C.3 1 <0> -0.1744 17 C13 -0.5524 -2.4880 -0.5408 C.3 1 <0> -0.1841 18 H2 -0.1735 2.4153 0.2893 H 1 <0> 0.1148 19 H3 -1.6416 2.0141 -0.6337 H 1 <0> 0.0904 20 H4 -1.6627 1.9476 1.1449 H 1 <0> 0.0998 21 H5 1.7310 0.9697 0.8740 H 1 <0> 0.1371 22 H6 4.1483 1.3909 0.7224 H 1 <0> 0.1497 23 H7 5.3467 0.9699 -1.3840 H 1 <0> 0.1496 24 H8 1.7194 -0.3158 -3.2225 H 1 <0> 0.1502 25 H9 -2.4356 -0.2090 0.9892 H 1 <0> 0.4320 26 H10 -1.1168 -1.3636 2.6612 H 1 <0> 0.0853 27 H11 -0.4207 -2.9430 2.2263 H 1 <0> 0.1102 28 H12 0.3836 -1.4425 1.7069 H 1 <0> 0.0808 29 H13 -3.2286 -2.8015 -0.1284 H 1 <0> 0.0840 30 H14 -2.3389 -3.8150 1.0333 H 1 <0> 0.1085 31 H15 -3.2480 -2.3953 1.6045 H 1 <0> 0.0842 32 H16 0.4048 -1.9676 -0.5732 H 1 <0> 0.0744 33 H17 -0.3821 -3.5520 -0.3760 H 1 <0> 0.1069 34 H18 -1.0753 -2.3460 -1.4866 H 1 <0> 0.0951 35 H19 -2.2845 -0.5456 -0.6167 H 1 <0> 0.4325 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 13 1 8 4 5 2 9 4 6 1 10 6 11 ar 11 6 7 ar 12 7 8 ar 13 7 21 1 14 8 9 ar 15 8 22 1 16 9 10 ar 17 9 23 1 18 10 11 ar 19 10 12 1 20 11 24 1 21 13 14 1 22 13 25 1 23 13 35 1 24 14 15 1 25 14 16 1 26 14 17 1 27 15 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 33 17 32 1 34 17 33 1 35 17 34 1 @MOLECULE ZINC00057204 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3781 0.0096 C.ar 1 <0> -0.1055 2 C2 1.1709 2.0855 0.0021 C.ar 1 <0> -0.1144 3 C3 2.3773 1.4107 -0.0130 C.ar 1 <0> -0.0998 4 C4 2.3960 0.0285 -0.0201 C.ar 1 <0> -0.1241 5 C5 1.2084 -0.6789 -0.0117 C.ar 1 <0> -0.1100 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.1175 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> 0.1625 8 N1 4.1518 -0.9524 1.3379 N.pl3 1 <0> -0.6158 9 C8 3.7528 -2.1823 2.0266 C.3 1 <0> 0.1357 10 C9 4.7800 -3.2556 1.7736 C.cat 1 <0> 0.4908 11 N2 4.7044 -4.0763 0.7524 N.pl3 1 <0> -0.6280 12 C10 5.8500 -4.9997 0.7855 C.3 1 <0> 0.0566 13 C11 6.6245 -4.5550 2.0435 C.3 1 <0> 0.0548 14 N3 5.8188 -3.4347 2.5553 N.pl3 1 <0> -0.6236 15 C12 4.9524 -0.0136 1.9927 C.ar 1 <0> 0.1926 16 C13 5.3758 -0.2473 3.2949 C.ar 1 <0> -0.2033 17 C14 6.1677 0.6828 3.9392 C.ar 1 <0> -0.0697 18 C15 6.5387 1.8458 3.2896 C.ar 1 <0> -0.1542 19 C16 6.1190 2.0816 1.9933 C.ar 1 <0> -0.0661 20 C17 5.3317 1.1531 1.3411 C.ar 1 <0> -0.1765 21 H1 -0.9591 1.9053 0.0259 H 1 <0> 0.1273 22 H2 1.1563 3.1654 0.0076 H 1 <0> 0.1273 23 H3 3.3051 1.9634 -0.0196 H 1 <0> 0.1235 24 H4 1.2231 -1.7588 -0.0176 H 1 <0> 0.1161 25 H5 -0.9258 -0.5567 0.0082 H 1 <0> 0.1262 26 H6 3.5884 -1.6586 -0.5549 H 1 <0> 0.0812 27 H7 4.4573 -0.1052 -0.5563 H 1 <0> 0.0976 28 H8 3.6819 -1.9924 3.0976 H 1 <0> 0.1338 29 H9 2.7838 -2.5110 1.6510 H 1 <0> 0.1334 30 H10 5.5106 -6.0306 0.8869 H 1 <0> 0.1278 31 H11 6.4651 -4.8820 -0.1067 H 1 <0> 0.1259 32 H12 6.6714 -5.3639 2.7725 H 1 <0> 0.1284 33 H13 7.6259 -4.2154 1.7789 H 1 <0> 0.1262 34 H14 6.0226 -2.9121 3.3467 H 1 <0> 0.4578 35 H15 5.0858 -1.1551 3.8030 H 1 <0> 0.1100 36 H16 6.4973 0.5017 4.9516 H 1 <0> 0.1286 37 H17 7.1575 2.5719 3.7960 H 1 <0> 0.1278 38 H18 6.4105 2.9910 1.4889 H 1 <0> 0.1303 39 H19 5.0079 1.3357 0.3271 H 1 <0> 0.1284 40 H20 4.0037 -4.0749 0.0817 H 1 <0> 0.4579 @BOND 1 1 6 ar 2 1 2 ar 3 1 21 1 4 2 3 ar 5 2 22 1 6 3 4 ar 7 3 23 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 24 1 12 6 25 1 13 7 8 1 14 7 26 1 15 7 27 1 16 8 9 1 17 8 15 1 18 9 10 1 19 9 28 1 20 9 29 1 21 10 14 1 22 10 11 2 23 11 12 1 24 11 40 1 25 12 13 1 26 12 30 1 27 12 31 1 28 13 14 1 29 13 32 1 30 13 33 1 31 14 34 1 32 15 20 ar 33 15 16 ar 34 16 17 ar 35 16 35 1 36 17 18 ar 37 17 36 1 38 18 19 ar 39 18 37 1 40 19 20 ar 41 19 38 1 42 20 39 1 @MOLECULE ZINC03831205 35 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.5665 1.4217 0.1933 C.3 1 <0> 0.0546 2 N1 0.3246 -0.0205 0.1052 N.am 1 <0> -0.5580 3 C2 -0.9913 -0.4523 0.1629 C.ar 1 <0> 0.2318 4 C3 -1.9441 0.3001 -0.5272 C.ar 1 <0> -0.1427 5 C4 -3.2719 -0.0657 -0.5141 C.ar 1 <0> -0.0153 6 C5 -3.6762 -1.1895 0.1876 C.ar 1 <0> -0.0658 7 C6 -2.7517 -1.9432 0.8725 C.ar 1 <0> 0.0078 8 C7 -1.3951 -1.5839 0.8684 C.ar 1 <0> -0.1329 9 C8 -0.4611 -2.4377 1.6189 C.2 1 <0> 0.2693 10 N2 0.7144 -2.7713 1.2184 N.2 1 <0> -0.4810 11 C9 1.2533 -2.3120 -0.0611 C.3 1 <0> 0.0216 12 C10 1.3854 -0.8134 -0.0294 C.2 1 <0> 0.5105 13 O1 2.4870 -0.3150 -0.1245 O.2 1 <0> -0.4980 14 C11 -0.9082 -2.9512 2.9347 C.ar 1 <0> -0.0755 15 C12 -0.3336 -4.1046 3.4682 C.ar 1 <0> -0.0654 16 C13 -0.7543 -4.5779 4.6941 C.ar 1 <0> -0.1240 17 C14 -1.7441 -3.9110 5.3937 C.ar 1 <0> -0.0946 18 C15 -2.3179 -2.7663 4.8697 C.ar 1 <0> -0.1207 19 C16 -1.9013 -2.2798 3.6476 C.ar 1 <0> -0.0931 20 N3 -5.1042 -1.5792 0.2007 N.pl3 1 <0> 0.0341 21 O2 -5.9171 -0.9168 -0.4008 O.2 1 <0> -0.1502 22 O3 -5.4575 -2.5600 0.8130 O.3 1 <0> -0.1502 23 H1 1.6373 1.6151 0.1302 H 1 <0> 0.1070 24 H2 0.0571 1.9263 -0.6276 H 1 <0> 0.0781 25 H3 0.1849 1.7967 1.1430 H 1 <0> 0.0768 26 H4 -1.6368 1.1778 -1.0764 H 1 <0> 0.1597 27 H5 -3.9991 0.5249 -1.0514 H 1 <0> 0.1663 28 H6 -3.0725 -2.8182 1.4184 H 1 <0> 0.1675 29 H7 2.2325 -2.7611 -0.2271 H 1 <0> 0.1391 30 H8 0.5769 -2.5989 -0.8662 H 1 <0> 0.0964 31 H9 0.4387 -4.6265 2.9227 H 1 <0> 0.1361 32 H10 -0.3101 -5.4710 5.1083 H 1 <0> 0.1306 33 H11 -2.0706 -4.2857 6.3525 H 1 <0> 0.1286 34 H12 -3.0902 -2.2500 5.4205 H 1 <0> 0.1298 35 H13 -2.3465 -1.3834 3.2418 H 1 <0> 0.1215 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 12 am 6 2 3 1 7 3 8 ar 8 3 4 ar 9 4 5 ar 10 4 26 1 11 5 6 ar 12 5 27 1 13 6 7 ar 14 6 20 1 15 7 8 ar 16 7 28 1 17 8 9 1 18 9 10 2 19 9 14 1 20 10 11 1 21 11 12 1 22 11 29 1 23 11 30 1 24 12 13 2 25 14 19 ar 26 14 15 ar 27 15 16 ar 28 15 31 1 29 16 17 ar 30 16 32 1 31 17 18 ar 32 17 33 1 33 18 19 ar 34 18 34 1 35 19 35 1 36 20 21 2 37 20 22 1 @MOLECULE ZINC00057198 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1526 1.4065 -0.4884 C.3 1 <0> -0.2050 2 C2 0.1271 -0.0970 -0.3892 C.2 1 <0> 0.4028 3 O1 1.1663 -0.7233 -0.3979 O.2 1 <0> -0.4665 4 C3 -1.1537 -0.8032 -0.2819 C.ar 1 <0> -0.1393 5 C4 -2.3545 -0.0822 -0.2775 C.ar 1 <0> -0.0776 6 C5 -3.5526 -0.7508 -0.1796 C.ar 1 <0> -0.0708 7 C6 -3.5785 -2.1401 -0.0827 C.ar 1 <0> -0.1173 8 C7 -2.3871 -2.8695 -0.0819 C.ar 1 <0> 0.1712 9 C8 -1.1793 -2.2009 -0.1896 C.ar 1 <0> -0.1064 10 N1 -2.3765 -4.2583 0.0263 N.pl3 1 <0> -0.5653 11 C9 -3.4306 -5.0917 -0.3372 C.ar 1 <0> 0.1874 12 C10 -3.1550 -6.4125 -0.6767 C.ar 1 <0> -0.1654 13 C11 -4.1780 -7.2681 -1.0376 C.ar 1 <0> -0.0772 14 C12 -5.4847 -6.8183 -1.0633 C.ar 1 <0> -0.1289 15 C13 -5.7701 -5.5073 -0.7298 C.ar 1 <0> -0.0515 16 C14 -4.7471 -4.6411 -0.3704 C.ar 1 <0> -0.1560 17 S1 -5.1280 -2.9704 0.0356 S.3 1 <0> 0.0458 18 C15 -1.1674 -4.8881 0.5625 C.3 1 <0> 0.1208 19 C16 -0.2073 -5.2082 -0.5851 C.3 1 <0> -0.1868 20 C17 1.0555 -5.8659 -0.0251 C.3 1 <0> -0.0086 21 N2 1.9773 -6.1732 -1.1268 N.4 1 <0> -0.3869 22 C18 3.2374 -6.6940 -0.5802 C.3 1 <0> -0.0475 23 C19 1.3708 -7.1820 -2.0057 C.3 1 <0> -0.0538 24 H1 1.1851 1.7484 -0.5600 H 1 <0> 0.0896 25 H2 -0.3968 1.7214 -1.3756 H 1 <0> 0.0991 26 H3 -0.3120 1.8371 0.3986 H 1 <0> 0.0996 27 H4 -2.3398 0.9953 -0.3503 H 1 <0> 0.1471 28 H5 -4.4787 -0.1953 -0.1775 H 1 <0> 0.1462 29 H6 -0.2542 -2.7582 -0.1982 H 1 <0> 0.1358 30 H7 -2.1362 -6.7706 -0.6585 H 1 <0> 0.1242 31 H8 -3.9559 -8.2917 -1.3008 H 1 <0> 0.1331 32 H9 -6.2822 -7.4904 -1.3440 H 1 <0> 0.1373 33 H10 -6.7913 -5.1564 -0.7497 H 1 <0> 0.1389 34 H11 -0.6829 -4.2072 1.2623 H 1 <0> 0.0956 35 H12 -1.4361 -5.8095 1.0791 H 1 <0> 0.0974 36 H13 -0.6918 -5.8891 -1.2849 H 1 <0> 0.0977 37 H14 0.0614 -4.2868 -1.1017 H 1 <0> 0.0967 38 H15 1.5400 -5.1850 0.6748 H 1 <0> 0.1355 39 H16 0.7868 -6.7873 0.4916 H 1 <0> 0.1339 40 H17 3.0385 -7.6009 -0.0092 H 1 <0> 0.1228 41 H18 3.9213 -6.9220 -1.3977 H 1 <0> 0.1258 42 H19 3.6874 -5.9454 0.0719 H 1 <0> 0.1248 43 H20 0.4357 -6.7956 -2.4113 H 1 <0> 0.1224 44 H21 2.0547 -7.4100 -2.8232 H 1 <0> 0.1264 45 H22 1.1718 -8.0889 -1.4347 H 1 <0> 0.1239 46 H23 2.1614 -5.3337 -1.6554 H 1 <0> 0.4287 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 2 6 2 4 1 7 4 9 ar 8 4 5 ar 9 5 6 ar 10 5 27 1 11 6 7 ar 12 6 28 1 13 7 17 1 14 7 8 ar 15 8 9 ar 16 8 10 1 17 9 29 1 18 10 11 1 19 10 18 1 20 11 16 ar 21 11 12 ar 22 12 13 ar 23 12 30 1 24 13 14 ar 25 13 31 1 26 14 15 ar 27 14 32 1 28 15 16 ar 29 15 33 1 30 16 17 1 31 18 19 1 32 18 34 1 33 18 35 1 34 19 20 1 35 19 36 1 36 19 37 1 37 20 21 1 38 20 38 1 39 20 39 1 40 21 22 1 41 21 23 1 42 21 46 1 43 22 40 1 44 22 41 1 45 22 42 1 46 23 43 1 47 23 44 1 48 23 45 1 @MOLECULE ZINC03831174 62 64 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4403 3.0204 -0.4034 C.3 1 <0> -0.1875 2 C2 -0.1387 1.5912 0.0519 C.3 1 <0> -0.0182 3 N1 0.2455 0.7781 -1.1096 N.4 1 <0> -0.3880 4 C3 1.5080 1.2835 -1.6652 C.3 1 <0> -0.0162 5 C4 1.8301 0.5367 -2.9611 C.3 1 <0> -0.1889 6 C5 0.4188 -0.6199 -0.6930 C.3 1 <0> -0.0064 7 C6 -0.9318 -1.1944 -0.2606 C.3 1 <0> 0.0305 8 O1 -1.8228 -1.2089 -1.3777 O.3 1 <0> -0.3712 9 C7 -3.0876 -1.5924 -1.1434 C.2 1 <0> 0.4691 10 O2 -3.4270 -1.9054 -0.0269 O.2 1 <0> -0.4707 11 C8 -4.0843 -1.6326 -2.2730 C.3 1 <0> -0.0673 12 H1 -4.1866 -0.6362 -2.7029 H 1 <0> 0.1124 13 C9 -5.4403 -2.0999 -1.7403 C.3 1 <0> -0.0758 14 C10 -5.9863 -1.0706 -0.7845 C.ar 1 <0> -0.0862 15 C11 -5.9351 -1.2886 0.5582 C.ar 1 <0> -0.0849 16 C12 -6.4348 -0.3486 1.4571 C.ar 1 <0> -0.1193 17 C13 -6.9892 0.8148 1.0187 C.ar 1 <0> -0.1070 18 C14 -7.0597 1.0750 -0.3602 C.ar 1 <0> -0.0562 19 C15 -6.5457 0.1215 -1.2744 C.ar 1 <0> -0.0448 20 C16 -6.6109 0.3845 -2.6535 C.ar 1 <0> -0.1157 21 C17 -7.1598 1.5503 -3.0914 C.ar 1 <0> -0.1129 22 C18 -7.6594 2.4907 -2.1921 C.ar 1 <0> -0.1192 23 C19 -7.6254 2.2645 -0.8505 C.ar 1 <0> -0.1035 24 C20 -3.5966 -2.6048 -3.3491 C.3 1 <0> -0.1134 25 C21 -4.5078 -2.5081 -4.5745 C.3 1 <0> 0.0793 26 H2 -4.5595 -1.4778 -4.9263 H 1 <0> 0.0754 27 C22 -3.9920 -3.4365 -5.7027 C.3 1 <0> -0.1511 28 C23 -5.3011 -3.6871 -6.4998 C.3 1 <0> -0.1571 29 C24 -6.3680 -3.6934 -5.3840 C.3 1 <0> 0.0463 30 O3 -5.8221 -2.9936 -4.2580 O.3 1 <0> -0.3746 31 H3 -0.7254 3.6238 0.4585 H 1 <0> 0.1072 32 H4 0.4475 3.4485 -0.8689 H 1 <0> 0.0820 33 H5 -1.2579 3.0073 -1.1241 H 1 <0> 0.0804 34 H6 0.6789 1.6044 0.7726 H 1 <0> 0.1323 35 H7 -1.0265 1.1632 0.5174 H 1 <0> 0.1275 36 H8 1.4122 2.3491 -1.8741 H 1 <0> 0.1340 37 H9 2.3109 1.1251 -0.9453 H 1 <0> 0.1303 38 H10 1.0541 0.7388 -3.6994 H 1 <0> 0.0818 39 H11 2.7932 0.8736 -3.3448 H 1 <0> 0.1070 40 H12 1.8726 -0.5341 -2.7624 H 1 <0> 0.0799 41 H13 0.8109 -1.2017 -1.5271 H 1 <0> 0.1448 42 H14 1.1175 -0.6661 0.1424 H 1 <0> 0.1498 43 H15 -0.7932 -2.2111 0.1069 H 1 <0> 0.1141 44 H16 -1.3528 -0.5758 0.5319 H 1 <0> 0.0919 45 H17 -6.1332 -2.2271 -2.5720 H 1 <0> 0.1258 46 H18 -5.3185 -3.0501 -1.2203 H 1 <0> 0.0821 47 H19 -5.5009 -2.2040 0.9323 H 1 <0> 0.1268 48 H20 -6.3819 -0.5462 2.5176 H 1 <0> 0.1219 49 H21 -7.3732 1.5339 1.7271 H 1 <0> 0.1259 50 H22 -6.2272 -0.3346 -3.3621 H 1 <0> 0.1292 51 H23 -7.2087 1.7499 -4.1517 H 1 <0> 0.1225 52 H24 -8.0895 3.4081 -2.5661 H 1 <0> 0.1236 53 H25 -8.0170 3.0020 -0.1656 H 1 <0> 0.1268 54 H26 -2.5761 -2.3491 -3.6341 H 1 <0> 0.0886 55 H27 -3.6207 -3.6218 -2.9578 H 1 <0> 0.0837 56 H28 -3.2480 -2.9307 -6.3182 H 1 <0> 0.0843 57 H29 -3.5957 -4.3667 -5.2957 H 1 <0> 0.0813 58 H30 -5.4849 -2.8789 -7.2078 H 1 <0> 0.0787 59 H31 -5.2668 -4.6501 -7.0092 H 1 <0> 0.0853 60 H32 -7.2688 -3.1873 -5.7309 H 1 <0> 0.0724 61 H33 -6.6038 -4.7200 -5.1038 H 1 <0> 0.0730 62 H34 -0.4768 0.8326 -1.8121 H 1 <0> 0.4278 @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 6 1 10 3 62 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 38 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 9 10 2 25 9 11 1 26 11 12 1 27 11 13 1 28 11 24 1 29 13 14 1 30 13 45 1 31 13 46 1 32 14 19 ar 33 14 15 ar 34 15 16 ar 35 15 47 1 36 16 17 ar 37 16 48 1 38 17 18 ar 39 17 49 1 40 18 23 ar 41 18 19 ar 42 19 20 ar 43 20 21 ar 44 20 50 1 45 21 22 ar 46 21 51 1 47 22 23 ar 48 22 52 1 49 23 53 1 50 24 25 1 51 24 54 1 52 24 55 1 53 25 26 1 54 25 30 1 55 25 27 1 56 27 28 1 57 27 56 1 58 27 57 1 59 28 29 1 60 28 58 1 61 28 59 1 62 29 30 1 63 29 60 1 64 29 61 1 @MOLECULE ZINC00057173 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0422 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.3966 3 C2 0.8161 -0.5105 -1.1349 C.3 1 <0> 0.0343 4 H1 0.5999 0.0167 -2.0641 H 1 <0> 0.1508 5 C3 2.2783 -0.3085 -0.6748 C.3 1 <0> -0.1396 6 C4 2.2125 -0.3178 0.8666 C.3 1 <0> -0.1373 7 C5 0.7165 -0.5247 1.1979 C.3 1 <0> 0.0334 8 H2 0.4216 -0.0088 2.1117 H 1 <0> 0.1536 9 C6 0.4542 -2.0378 1.2624 C.3 1 <0> -0.1367 10 C7 1.0777 -2.7020 0.0315 C.3 1 <0> 0.0722 11 C8 0.5490 -2.0198 -1.2498 C.3 1 <0> -0.1596 12 O1 2.4998 -2.5768 0.0930 O.3 1 <0> -0.3373 13 C9 3.2227 -3.5502 -0.4830 C.2 1 <0> 0.4589 14 O2 2.6664 -4.4778 -1.0216 O.2 1 <0> -0.4679 15 C10 4.7281 -3.4861 -0.4580 C.3 1 <0> -0.0360 16 H3 5.0615 -2.5780 -0.9604 H 1 <0> 0.1247 17 C11 5.2141 -3.4740 0.9927 C.3 1 <0> 0.0900 18 O3 6.6317 -3.2961 1.0188 O.3 1 <0> -0.5597 19 C12 5.2940 -4.6893 -1.1673 C.ar 1 <0> -0.0832 20 C13 5.0017 -5.9611 -0.7115 C.ar 1 <0> -0.0898 21 C14 5.5208 -7.0648 -1.3621 C.ar 1 <0> -0.1185 22 C15 6.3318 -6.8967 -2.4688 C.ar 1 <0> -0.1075 23 C16 6.6235 -5.6248 -2.9252 C.ar 1 <0> -0.1188 24 C17 6.1009 -4.5212 -2.2771 C.ar 1 <0> -0.0989 25 H4 1.0047 1.8421 0.0024 H 1 <0> 0.1214 26 H5 -0.5450 1.8259 -0.8730 H 1 <0> 0.1217 27 H6 -0.5280 1.8163 0.9069 H 1 <0> 0.1223 28 H7 2.9049 -1.1254 -1.0327 H 1 <0> 0.1186 29 H8 2.6598 0.6479 -1.0324 H 1 <0> 0.0927 30 H9 2.8067 -1.1393 1.2667 H 1 <0> 0.1288 31 H10 2.5615 0.6340 1.2670 H 1 <0> 0.0937 32 H11 0.9046 -2.4482 2.1662 H 1 <0> 0.1228 33 H12 -0.6201 -2.2220 1.2718 H 1 <0> 0.1083 34 H13 0.8079 -3.7580 0.0136 H 1 <0> 0.1133 35 H14 -0.5216 -2.1938 -1.3579 H 1 <0> 0.1070 36 H15 1.0749 -2.4186 -2.1172 H 1 <0> 0.1169 37 H16 4.7352 -2.6550 1.5295 H 1 <0> 0.0591 38 H17 4.9578 -4.4200 1.4696 H 1 <0> 0.0555 39 H18 7.0096 -3.2786 1.9087 H 1 <0> 0.3913 40 H19 4.3680 -6.0925 0.1531 H 1 <0> 0.1142 41 H20 5.2929 -8.0585 -1.0056 H 1 <0> 0.1252 42 H21 6.7380 -7.7589 -2.9767 H 1 <0> 0.1263 43 H22 7.2574 -5.4934 -3.7896 H 1 <0> 0.1269 44 H23 6.3257 -3.5277 -2.6359 H 1 <0> 0.1219 45 H24 -0.9367 -0.3716 -0.0389 H 1 <0> 0.4239 @BOND 1 1 2 1 2 1 25 1 3 1 26 1 4 1 27 1 5 2 7 1 6 2 3 1 7 2 45 1 8 3 4 1 9 3 11 1 10 3 5 1 11 5 6 1 12 5 28 1 13 5 29 1 14 6 7 1 15 6 30 1 16 6 31 1 17 7 8 1 18 7 9 1 19 9 10 1 20 9 32 1 21 9 33 1 22 10 11 1 23 10 12 1 24 10 34 1 25 11 35 1 26 11 36 1 27 12 13 1 28 13 14 2 29 13 15 1 30 15 16 1 31 15 17 1 32 15 19 1 33 17 18 1 34 17 37 1 35 17 38 1 36 18 39 1 37 19 24 ar 38 19 20 ar 39 20 21 ar 40 20 40 1 41 21 22 ar 42 21 41 1 43 22 23 ar 44 22 42 1 45 23 24 ar 46 23 43 1 47 24 44 1 @MOLECULE ZINC03831173 62 64 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0961 -5.6979 -2.1174 C.3 1 <0> -0.1860 2 C2 -0.9184 -5.6507 -0.8280 C.3 1 <0> -0.0180 3 N1 -2.0994 -6.5129 -0.9686 N.4 1 <0> -0.3871 4 C3 -1.6713 -7.9114 -1.1055 C.3 1 <0> -0.0163 5 C4 -2.8865 -8.7892 -1.4116 C.3 1 <0> -0.1889 6 C5 -2.9503 -6.3755 0.2210 C.3 1 <0> -0.0063 7 C6 -3.5143 -4.9546 0.2832 C.3 1 <0> 0.0322 8 O1 -4.3568 -4.7265 -0.8483 O.3 1 <0> -0.3715 9 C7 -4.8540 -3.4888 -0.9982 C.2 1 <0> 0.4817 10 O2 -4.5105 -2.6049 -0.2494 O.2 1 <0> -0.4663 11 C8 -5.8407 -3.2015 -2.1004 C.3 1 <0> -0.0646 12 H1 -5.7223 -3.9380 -2.8951 H 1 <0> 0.1039 13 C9 -7.2637 -3.2766 -1.5434 C.3 1 <0> -0.0721 14 C10 -8.2529 -3.1112 -2.6682 C.ar 1 <0> -0.0807 15 C11 -8.7710 -1.8840 -2.9488 C.ar 1 <0> -0.1029 16 C12 -9.6866 -1.7116 -3.9848 C.ar 1 <0> -0.1155 17 C13 -10.0900 -2.7654 -4.7462 C.ar 1 <0> -0.0983 18 C14 -9.5770 -4.0474 -4.4865 C.ar 1 <0> -0.0514 19 C15 -8.6408 -4.2217 -3.4366 C.ar 1 <0> -0.0425 20 C16 -8.1232 -5.5031 -3.1807 C.ar 1 <0> -0.1176 21 C17 -8.5221 -6.5555 -3.9458 C.ar 1 <0> -0.1096 22 C18 -9.4378 -6.3830 -4.9824 C.ar 1 <0> -0.1188 23 C19 -9.9701 -5.1595 -5.2507 C.ar 1 <0> -0.0986 24 C20 -5.5857 -1.8009 -2.6609 C.3 1 <0> -0.1159 25 C21 -4.2295 -1.7739 -3.3686 C.3 1 <0> 0.0762 26 H2 -4.1921 -2.5404 -4.1426 H 1 <0> 0.0719 27 C22 -3.9716 -0.3753 -3.9838 C.3 1 <0> -0.1507 28 C23 -2.4197 -0.3598 -4.0404 C.3 1 <0> -0.1572 29 C24 -2.0378 -1.1653 -2.7799 C.3 1 <0> 0.0539 30 O3 -3.1684 -1.9704 -2.4205 O.3 1 <0> -0.3840 31 H3 0.7802 -5.0582 -2.0131 H 1 <0> 0.1060 32 H4 0.2227 -6.7227 -2.3077 H 1 <0> 0.0808 33 H5 -0.7055 -5.3464 -2.9500 H 1 <0> 0.0802 34 H6 -0.3090 -6.0022 0.0046 H 1 <0> 0.1309 35 H7 -1.2372 -4.6259 -0.6377 H 1 <0> 0.1300 36 H8 -0.9502 -7.9927 -1.9189 H 1 <0> 0.1334 37 H9 -1.2089 -8.2425 -0.1756 H 1 <0> 0.1299 38 H10 -3.3135 -8.4967 -2.3709 H 1 <0> 0.0817 39 H11 -2.5786 -9.8339 -1.4544 H 1 <0> 0.1065 40 H12 -3.6331 -8.6622 -0.6277 H 1 <0> 0.0799 41 H13 -3.7714 -7.0902 0.1649 H 1 <0> 0.1437 42 H14 -2.3588 -6.5711 1.1154 H 1 <0> 0.1488 43 H15 -4.0942 -4.8337 1.1982 H 1 <0> 0.1111 44 H16 -2.6937 -4.2373 0.2757 H 1 <0> 0.0937 45 H17 -7.4161 -4.2441 -1.0650 H 1 <0> 0.0839 46 H18 -7.4098 -2.4823 -0.8114 H 1 <0> 0.0884 47 H19 -8.4680 -1.0313 -2.3593 H 1 <0> 0.1257 48 H20 -10.0824 -0.7272 -4.1865 H 1 <0> 0.1277 49 H21 -10.8009 -2.6169 -5.5455 H 1 <0> 0.1302 50 H22 -7.4125 -5.6518 -2.3812 H 1 <0> 0.1234 51 H23 -8.1229 -7.5391 -3.7470 H 1 <0> 0.1216 52 H24 -9.7373 -7.2349 -5.5747 H 1 <0> 0.1252 53 H25 -10.6793 -5.0410 -6.0566 H 1 <0> 0.1299 54 H26 -6.3716 -1.5453 -3.3717 H 1 <0> 0.1018 55 H27 -5.5844 -1.0778 -1.8453 H 1 <0> 0.0907 56 H28 -4.4019 -0.3000 -4.9824 H 1 <0> 0.0869 57 H29 -4.3490 0.4149 -3.3348 H 1 <0> 0.0834 58 H30 -2.0594 -0.8558 -4.9416 H 1 <0> 0.0772 59 H31 -2.0394 0.6599 -3.9791 H 1 <0> 0.0859 60 H32 -1.1829 -1.8062 -2.9956 H 1 <0> 0.0633 61 H33 -1.7941 -0.4835 -1.9652 H 1 <0> 0.0707 62 H34 -2.6203 -6.2388 -1.7882 H 1 <0> 0.4284 @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 6 1 10 3 62 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 38 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 9 10 2 25 9 11 1 26 11 12 1 27 11 13 1 28 11 24 1 29 13 14 1 30 13 45 1 31 13 46 1 32 14 19 ar 33 14 15 ar 34 15 16 ar 35 15 47 1 36 16 17 ar 37 16 48 1 38 17 18 ar 39 17 49 1 40 18 23 ar 41 18 19 ar 42 19 20 ar 43 20 21 ar 44 20 50 1 45 21 22 ar 46 21 51 1 47 22 23 ar 48 22 52 1 49 23 53 1 50 24 25 1 51 24 54 1 52 24 55 1 53 25 26 1 54 25 30 1 55 25 27 1 56 27 28 1 57 27 56 1 58 27 57 1 59 28 29 1 60 28 58 1 61 28 59 1 62 29 30 1 63 29 60 1 64 29 61 1 @MOLECULE ZINC01532728 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0898 1.4479 -0.0569 C.3 1 <0> -0.0528 2 N1 0.0233 -0.0184 0.0024 N.4 1 <0> -0.2457 3 C2 0.7575 -0.4945 1.1823 C.3 1 <0> -0.0531 4 C3 -1.3804 -0.4415 0.0955 C.3 1 <0> -0.0442 5 C4 0.6262 -0.5854 -1.2112 C.3 1 <0> -0.0824 6 C5 2.0828 -0.2038 -1.2739 C.2 1 <0> 0.4909 7 O1 2.5479 0.5638 -0.4488 O.co2 1 <0> -0.6685 8 O2 2.7960 -0.6627 -2.1499 O.co2 1 <0> -0.6377 9 H1 1.1294 1.7677 0.0150 H 1 <0> 0.1575 10 H2 -0.3320 1.7929 -1.0009 H 1 <0> 0.1014 11 H3 -0.4786 1.8712 0.7712 H 1 <0> 0.1010 12 H4 0.2288 -0.1913 2.0860 H 1 <0> 0.1017 13 H5 0.8297 -1.5817 1.1511 H 1 <0> 0.1019 14 H6 1.7588 -0.0639 1.1854 H 1 <0> 0.1561 15 H7 -1.9252 -0.0882 -0.7800 H 1 <0> 0.1108 16 H8 -1.4297 -1.5295 0.1395 H 1 <0> 0.1109 17 H9 -1.8277 -0.0208 0.9960 H 1 <0> 0.1113 18 H10 0.5358 -1.6714 -1.1885 H 1 <0> 0.1204 19 H11 0.1105 -0.1961 -2.0891 H 1 <0> 0.1204 @BOND 1 1 2 1 2 1 9 1 3 1 10 1 4 1 11 1 5 2 3 1 6 2 4 1 7 2 5 1 8 3 12 1 9 3 13 1 10 3 14 1 11 4 15 1 12 4 16 1 13 4 17 1 14 5 6 1 15 5 18 1 16 5 19 1 17 6 7 2 18 6 8 1 @MOLECULE ZINC03831172 62 64 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5517 2.6653 -0.4857 C.3 1 <0> -0.1876 2 C2 -1.3784 1.2264 0.0046 C.3 1 <0> -0.0182 3 N1 -0.7863 0.4124 -1.0654 N.4 1 <0> -0.3881 4 C3 0.5726 0.8921 -1.3505 C.3 1 <0> -0.0161 5 C4 1.1313 0.1490 -2.5656 C.3 1 <0> -0.1889 6 C5 -0.7302 -0.9920 -0.6383 C.3 1 <0> -0.0062 7 C6 -2.1522 -1.5351 -0.4834 C.3 1 <0> 0.0302 8 O1 -2.8048 -1.5308 -1.7547 O.3 1 <0> -0.3688 9 C7 -4.0992 -1.8852 -1.7764 C.2 1 <0> 0.4714 10 O2 -4.6597 -2.1891 -0.7500 O.2 1 <0> -0.4740 11 C8 -4.8535 -1.9042 -3.0809 C.3 1 <0> -0.0692 12 H1 -4.8464 -0.9063 -3.5193 H 1 <0> 0.1235 13 C9 -6.2982 -2.3400 -2.8284 C.3 1 <0> -0.0706 14 C10 -7.0048 -1.2884 -2.0123 C.ar 1 <0> -0.0896 15 C11 -7.2309 -1.4897 -0.6852 C.ar 1 <0> -0.0830 16 C12 -7.8826 -0.5290 0.0854 C.ar 1 <0> -0.1213 17 C13 -8.3124 0.6387 -0.4667 C.ar 1 <0> -0.1037 18 C14 -8.0969 0.8822 -1.8336 C.ar 1 <0> -0.0565 19 C15 -7.4285 -0.0925 -2.6161 C.ar 1 <0> -0.0453 20 C16 -7.2078 0.1537 -3.9822 C.ar 1 <0> -0.1150 21 C17 -7.6323 1.3236 -4.5326 C.ar 1 <0> -0.1093 22 C18 -8.2838 2.2848 -3.7617 C.ar 1 <0> -0.1181 23 C19 -8.5267 2.0755 -2.4391 C.ar 1 <0> -0.1050 24 C20 -4.1846 -2.8884 -4.0425 C.3 1 <0> -0.1228 25 C21 -4.8607 -2.8023 -5.4124 C.3 1 <0> 0.0763 26 H2 -5.9256 -3.0126 -5.3129 H 1 <0> 0.0888 27 C22 -4.2146 -3.8170 -6.3800 C.3 1 <0> -0.1517 28 C23 -4.1722 -3.0207 -7.7127 C.3 1 <0> -0.1586 29 C24 -3.9227 -1.5839 -7.1890 C.3 1 <0> 0.0507 30 O3 -4.6733 -1.4943 -5.9654 O.3 1 <0> -0.3770 31 H3 -1.9911 3.2692 0.3083 H 1 <0> 0.1072 32 H4 -0.5795 3.0757 -0.7586 H 1 <0> 0.0821 33 H5 -2.2079 2.6761 -1.3559 H 1 <0> 0.0807 34 H6 -0.7222 1.2156 0.8749 H 1 <0> 0.1323 35 H7 -2.3506 0.8160 0.2776 H 1 <0> 0.1274 36 H8 0.5440 1.9614 -1.5601 H 1 <0> 0.1341 37 H9 1.2116 0.7082 -0.4868 H 1 <0> 0.1303 38 H10 0.5224 0.3746 -3.4411 H 1 <0> 0.0820 39 H11 2.1582 0.4671 -2.7455 H 1 <0> 0.1070 40 H12 1.1114 -0.9242 -2.3759 H 1 <0> 0.0796 41 H13 -0.1968 -1.5783 -1.3865 H 1 <0> 0.1445 42 H14 -0.2090 -1.0609 0.3165 H 1 <0> 0.1499 43 H15 -2.1120 -2.5543 -0.0991 H 1 <0> 0.1140 44 H16 -2.7076 -0.9061 0.2122 H 1 <0> 0.0920 45 H17 -6.8117 -2.4659 -3.7816 H 1 <0> 0.0960 46 H18 -6.3030 -3.2851 -2.2855 H 1 <0> 0.0865 47 H19 -6.9006 -2.4080 -0.2226 H 1 <0> 0.1274 48 H20 -8.0494 -0.7136 1.1363 H 1 <0> 0.1224 49 H21 -8.8167 1.3740 0.1427 H 1 <0> 0.1263 50 H22 -6.7037 -0.5816 -4.5918 H 1 <0> 0.1331 51 H23 -7.4614 1.5103 -5.5826 H 1 <0> 0.1235 52 H24 -8.6102 3.2051 -4.2233 H 1 <0> 0.1237 53 H25 -9.0334 2.8290 -1.8543 H 1 <0> 0.1268 54 H26 -3.1285 -2.6381 -4.1422 H 1 <0> 0.0815 55 H27 -4.2826 -3.9014 -3.6520 H 1 <0> 0.0842 56 H28 -3.2085 -4.0789 -6.0525 H 1 <0> 0.0786 57 H29 -4.8354 -4.7074 -6.4797 H 1 <0> 0.0868 58 H30 -3.3505 -3.3566 -8.3451 H 1 <0> 0.0859 59 H31 -5.1238 -3.0867 -8.2402 H 1 <0> 0.0822 60 H32 -2.8611 -1.4312 -6.9944 H 1 <0> 0.0591 61 H33 -4.2855 -0.8504 -7.9090 H 1 <0> 0.0885 62 H34 -1.3514 0.4885 -1.8978 H 1 <0> 0.4283 @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 6 1 10 3 62 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 38 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 9 10 2 25 9 11 1 26 11 12 1 27 11 13 1 28 11 24 1 29 13 14 1 30 13 45 1 31 13 46 1 32 14 19 ar 33 14 15 ar 34 15 16 ar 35 15 47 1 36 16 17 ar 37 16 48 1 38 17 18 ar 39 17 49 1 40 18 23 ar 41 18 19 ar 42 19 20 ar 43 20 21 ar 44 20 50 1 45 21 22 ar 46 21 51 1 47 22 23 ar 48 22 52 1 49 23 53 1 50 24 25 1 51 24 54 1 52 24 55 1 53 25 26 1 54 25 30 1 55 25 27 1 56 27 28 1 57 27 56 1 58 27 57 1 59 28 29 1 60 28 58 1 61 28 59 1 62 29 30 1 63 29 60 1 64 29 61 1 @MOLECULE ZINC03831171 62 64 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.4557 -1.5621 -0.1588 C.3 1 <0> -0.1874 2 C2 -0.6375 -2.5944 0.1248 C.3 1 <0> -0.0201 3 N1 -0.9342 -3.3434 -1.1035 N.4 1 <0> -0.3891 4 C3 0.2456 -4.1250 -1.4975 C.3 1 <0> -0.0151 5 C4 -0.0206 -4.8083 -2.8403 C.3 1 <0> -0.1890 6 C5 -2.0644 -4.2504 -0.8630 C.3 1 <0> -0.0063 7 C6 -3.3263 -3.4306 -0.5863 C.3 1 <0> 0.0267 8 O1 -3.7159 -2.7401 -1.7752 O.3 1 <0> -0.3607 9 C7 -4.7667 -1.9102 -1.6812 C.2 1 <0> 0.4751 10 O2 -5.2798 -1.7043 -0.6069 O.2 1 <0> -0.4844 11 C8 -5.3065 -1.2352 -2.9158 C.3 1 <0> -0.0677 12 H1 -5.0163 -1.8057 -3.7981 H 1 <0> 0.1175 13 C9 -6.8326 -1.1654 -2.8329 C.3 1 <0> -0.0695 14 C10 -7.3804 -0.6028 -4.1192 C.ar 1 <0> -0.0777 15 C11 -7.6456 0.7282 -4.2257 C.ar 1 <0> -0.1050 16 C12 -8.1522 1.2664 -5.4067 C.ar 1 <0> -0.1172 17 C13 -8.3972 0.4769 -6.4883 C.ar 1 <0> -0.0985 18 C14 -8.1359 -0.9017 -6.4160 C.ar 1 <0> -0.0510 19 C15 -7.6146 -1.4483 -5.2166 C.ar 1 <0> -0.0409 20 C16 -7.3477 -2.8264 -5.1464 C.ar 1 <0> -0.1155 21 C17 -7.5871 -3.6146 -6.2297 C.ar 1 <0> -0.1085 22 C18 -8.0936 -3.0760 -7.4113 C.ar 1 <0> -0.1168 23 C19 -8.3766 -1.7485 -7.5116 C.ar 1 <0> -0.1005 24 C20 -4.7357 0.1810 -3.0136 C.3 1 <0> -0.1283 25 C21 -3.2163 0.1083 -3.1773 C.3 1 <0> 0.0814 26 H2 -2.7796 -0.4332 -2.3381 H 1 <0> 0.0647 27 C22 -2.6279 1.5340 -3.2438 C.3 1 <0> -0.1544 28 C23 -1.5238 1.3848 -4.3258 C.3 1 <0> -0.1566 29 C24 -2.1771 0.3454 -5.2712 C.3 1 <0> 0.0476 30 O3 -2.8909 -0.5539 -4.4050 O.3 1 <0> -0.3736 31 H3 0.6758 -1.0063 0.7527 H 1 <0> 0.1074 32 H4 1.3567 -2.0716 -0.5003 H 1 <0> 0.0825 33 H5 0.1132 -0.8730 -0.9308 H 1 <0> 0.0793 34 H6 -0.2950 -3.2835 0.8968 H 1 <0> 0.1332 35 H7 -1.5385 -2.0849 0.4664 H 1 <0> 0.1275 36 H8 1.1058 -3.4621 -1.5914 H 1 <0> 0.1332 37 H9 0.4504 -4.8809 -0.7394 H 1 <0> 0.1307 38 H10 -0.3106 -4.0599 -3.5777 H 1 <0> 0.0827 39 H11 0.8838 -5.3166 -3.1749 H 1 <0> 0.1066 40 H12 -0.8244 -5.5354 -2.7250 H 1 <0> 0.0807 41 H13 -2.2225 -4.8751 -1.7421 H 1 <0> 0.1463 42 H14 -1.8461 -4.8828 -0.0025 H 1 <0> 0.1506 43 H15 -4.1305 -4.0962 -0.2726 H 1 <0> 0.1147 44 H16 -3.1239 -2.7077 0.2039 H 1 <0> 0.0920 45 H17 -7.2340 -2.1663 -2.6741 H 1 <0> 0.0823 46 H18 -7.1223 -0.5217 -2.0023 H 1 <0> 0.0912 47 H19 -7.4608 1.3765 -3.3819 H 1 <0> 0.1236 48 H20 -8.3540 2.3258 -5.4649 H 1 <0> 0.1263 49 H21 -8.7907 0.9080 -7.3970 H 1 <0> 0.1295 50 H22 -6.9545 -3.2576 -4.2377 H 1 <0> 0.1215 51 H23 -7.3812 -4.6732 -6.1731 H 1 <0> 0.1230 52 H24 -8.2742 -3.7237 -8.2565 H 1 <0> 0.1255 53 H25 -8.7694 -1.3454 -8.4333 H 1 <0> 0.1296 54 H26 -5.1700 0.6891 -3.8746 H 1 <0> 0.1006 55 H27 -4.9773 0.7336 -2.1057 H 1 <0> 0.0856 56 H28 -3.3852 2.2519 -3.5587 H 1 <0> 0.0857 57 H29 -2.1953 1.8203 -2.2851 H 1 <0> 0.0827 58 H30 -1.3487 2.3291 -4.8412 H 1 <0> 0.0888 59 H31 -0.6007 0.9978 -3.8944 H 1 <0> 0.0753 60 H32 -2.8664 0.8383 -5.9568 H 1 <0> 0.0662 61 H33 -1.4108 -0.1946 -5.8272 H 1 <0> 0.0881 62 H34 -1.1720 -2.6981 -1.8418 H 1 <0> 0.4282 @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 6 1 10 3 62 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 38 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 9 10 2 25 9 11 1 26 11 12 1 27 11 13 1 28 11 24 1 29 13 14 1 30 13 45 1 31 13 46 1 32 14 19 ar 33 14 15 ar 34 15 16 ar 35 15 47 1 36 16 17 ar 37 16 48 1 38 17 18 ar 39 17 49 1 40 18 23 ar 41 18 19 ar 42 19 20 ar 43 20 21 ar 44 20 50 1 45 21 22 ar 46 21 51 1 47 22 23 ar 48 22 52 1 49 23 53 1 50 24 25 1 51 24 54 1 52 24 55 1 53 25 26 1 54 25 30 1 55 25 27 1 56 27 28 1 57 27 56 1 58 27 57 1 59 28 29 1 60 28 58 1 61 28 59 1 62 29 30 1 63 29 60 1 64 29 61 1 @MOLECULE ZINC00057147 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0856 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.5108 3 C2 -1.1889 -0.7120 0.0039 C.2 1 <0> 0.3217 4 C3 -1.1437 -2.1005 -0.0039 C.2 1 <0> -0.1562 5 C4 0.1107 -2.7476 -0.0134 C.2 1 <0> 0.5952 6 O1 0.1765 -3.9638 -0.0207 O.2 1 <0> -0.5150 7 N2 1.2361 -2.0032 -0.0148 N.am 1 <0> -0.5514 8 C5 1.1776 -0.6603 -0.0127 C.2 1 <0> 0.7078 9 O2 2.2126 -0.0219 -0.0196 O.2 1 <0> -0.5329 10 C6 2.5413 -2.6685 -0.0246 C.3 1 <0> 0.0837 11 N3 -2.4557 -2.5297 0.0001 N.pl3 1 <0> -0.4050 12 C7 -3.2306 -1.4275 0.0098 C.2 1 <0> 0.2809 13 N4 -2.4766 -0.3579 0.0120 N.2 1 <0> -0.4968 14 C8 -2.9179 -3.9199 -0.0060 C.3 1 <0> 0.0740 15 C9 -2.9524 -4.4522 1.4280 C.3 1 <0> 0.0943 16 H1 -1.9726 -4.3219 1.8875 H 1 <0> 0.1152 17 C10 -3.3144 -5.9386 1.4117 C.3 1 <0> 0.0501 18 O3 -3.2330 -6.4633 2.7384 O.3 1 <0> -0.5607 19 O4 -3.9308 -3.7318 2.1801 O.3 1 <0> -0.5434 20 H2 1.0048 1.8381 0.0023 H 1 <0> 0.1030 21 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.0796 22 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.0799 23 H5 2.8601 -2.8279 -1.0547 H 1 <0> 0.0767 24 H6 3.2716 -2.0434 0.4891 H 1 <0> 0.0968 25 H7 2.4632 -3.6292 0.4844 H 1 <0> 0.0951 26 H8 -4.3106 -1.4268 0.0144 H 1 <0> 0.2293 27 H9 -3.9185 -3.9683 -0.4356 H 1 <0> 0.1114 28 H10 -2.2367 -4.5267 -0.6025 H 1 <0> 0.1170 29 H11 -4.3296 -6.0612 1.0342 H 1 <0> 0.0544 30 H12 -2.6193 -6.4748 0.7657 H 1 <0> 0.0620 31 H13 -3.4502 -7.4033 2.8036 H 1 <0> 0.3848 32 H14 -4.8285 -3.8029 1.8277 H 1 <0> 0.3737 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 8 am 6 2 3 1 7 3 13 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 23 1 17 10 24 1 18 10 25 1 19 11 12 1 20 11 14 1 21 12 13 2 22 12 26 1 23 14 15 1 24 14 27 1 25 14 28 1 26 15 16 1 27 15 17 1 28 15 19 1 29 17 18 1 30 17 29 1 31 17 30 1 32 18 31 1 33 19 32 1 @MOLECULE ZINC00057146 32 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0858 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.5108 3 C2 -1.1889 -0.7120 0.0039 C.2 1 <0> 0.3147 4 C3 -1.1437 -2.1005 -0.0039 C.2 1 <0> -0.1394 5 C4 0.1107 -2.7476 -0.0134 C.2 1 <0> 0.6032 6 O1 0.1765 -3.9638 -0.0207 O.2 1 <0> -0.5174 7 N2 1.2361 -2.0032 -0.0148 N.am 1 <0> -0.5510 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> -0.5338 10 C6 2.5413 -2.6685 -0.0246 C.3 1 <0> 0.0841 11 N3 -2.4557 -2.5297 0.0001 N.pl3 1 <0> -0.4046 12 C7 -3.2306 -1.4275 0.0098 C.2 1 <0> 0.2664 13 N4 -2.4766 -0.3579 0.0120 N.2 1 <0> -0.4946 14 C8 -2.9179 -3.9199 -0.0060 C.3 1 <0> 0.0711 15 C9 -2.9524 -4.4522 1.4280 C.3 1 <0> 0.0944 16 H1 -3.5634 -3.7937 2.0454 H 1 <0> 0.1114 17 C10 -3.5520 -5.8597 1.4353 C.3 1 <0> 0.0481 18 O3 -3.6920 -6.3109 2.7840 O.3 1 <0> -0.5606 19 O4 -1.6233 -4.4979 1.9512 O.3 1 <0> -0.5421 20 H2 1.0048 1.8381 0.0023 H 1 <0> 0.1028 21 H3 -0.5450 1.8219 -0.8730 H 1 <0> 0.0792 22 H4 -0.5280 1.8123 0.9069 H 1 <0> 0.0794 23 H5 2.8601 -2.8279 -1.0547 H 1 <0> 0.0759 24 H6 3.2716 -2.0434 0.4891 H 1 <0> 0.0961 25 H7 2.4632 -3.6292 0.4844 H 1 <0> 0.0958 26 H8 -4.3106 -1.4268 0.0144 H 1 <0> 0.2304 27 H9 -3.9185 -3.9683 -0.4356 H 1 <0> 0.1161 28 H10 -2.2367 -4.5267 -0.6025 H 1 <0> 0.1108 29 H11 -4.5305 -5.8403 0.9553 H 1 <0> 0.0591 30 H12 -2.8941 -6.5378 0.8918 H 1 <0> 0.0550 31 H13 -4.0671 -7.1985 2.8649 H 1 <0> 0.3845 32 H14 -1.0228 -5.0665 1.4501 H 1 <0> 0.3825 @BOND 1 1 2 1 2 1 20 1 3 1 21 1 4 1 22 1 5 2 8 am 6 2 3 1 7 3 13 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 23 1 17 10 24 1 18 10 25 1 19 11 12 1 20 11 14 1 21 12 13 2 22 12 26 1 23 14 15 1 24 14 27 1 25 14 28 1 26 15 16 1 27 15 17 1 28 15 19 1 29 17 18 1 30 17 29 1 31 17 30 1 32 18 31 1 33 19 32 1 @MOLECULE ZINC03831167 50 51 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> 0.0547 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1797 4 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1778 5 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.4982 6 C5 2.0678 0.0307 -1.2170 C.3 1 <0> -0.0512 7 C6 2.7840 -0.4628 -2.4758 C.3 1 <0> 0.0880 8 H1 2.7213 -1.5498 -2.5270 H 1 <0> 0.1338 9 C7 4.2531 -0.0383 -2.4263 C.3 1 <0> 0.0297 10 O1 4.9483 -0.5972 -3.5427 O.3 1 <0> -0.2991 11 C8 6.2734 -0.3147 -3.6487 C.ar 1 <0> 0.1221 12 C9 6.8863 0.4783 -2.6932 C.ar 1 <0> -0.2098 13 C10 8.2335 0.7631 -2.8016 C.ar 1 <0> -0.0776 14 C11 8.9600 0.2537 -3.8586 C.ar 1 <0> -0.1439 15 C12 8.3497 -0.5427 -4.8192 C.ar 1 <0> -0.0348 16 C13 7.0079 -0.8298 -4.7151 C.ar 1 <0> -0.0994 17 C14 6.2791 -1.6774 -5.7247 C.3 1 <0> -0.1005 18 C15 7.2675 -2.4965 -6.5522 C.3 1 <0> 0.1145 19 H2 7.7332 -3.2548 -5.9228 H 1 <0> 0.0651 20 C16 8.3415 -1.5493 -7.0999 C.3 1 <0> 0.1144 21 H3 7.8664 -0.6903 -7.5738 H 1 <0> 0.0647 22 C17 9.2065 -1.0694 -5.9407 C.3 1 <0> -0.1178 23 O2 9.1502 -2.2394 -8.0548 O.3 1 <0> -0.5492 24 O3 6.5818 -3.1259 -7.6364 O.3 1 <0> -0.5482 25 O4 2.1628 0.1050 -3.6307 O.3 1 <0> -0.5422 26 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0804 27 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0837 28 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.1075 29 H7 0.2319 -0.1594 2.1383 H 1 <0> 0.1076 30 H8 0.7568 -1.6008 1.2356 H 1 <0> 0.0838 31 H9 1.7647 -0.1336 1.2338 H 1 <0> 0.0809 32 H10 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0835 33 H11 -1.4185 -1.6235 0.0069 H 1 <0> 0.0834 34 H12 -1.9435 -0.1821 0.9097 H 1 <0> 0.1079 35 H13 0.7033 -1.4867 -1.2121 H 1 <0> 0.4286 36 H14 2.0530 1.1205 -1.2110 H 1 <0> 0.1419 37 H15 2.5950 -0.3304 -0.3340 H 1 <0> 0.1475 38 H16 4.3186 1.0490 -2.4647 H 1 <0> 0.0770 39 H17 4.7039 -0.3970 -1.5010 H 1 <0> 0.0811 40 H18 6.3133 0.8727 -1.8670 H 1 <0> 0.1255 41 H19 8.7171 1.3831 -2.0612 H 1 <0> 0.1307 42 H20 10.0136 0.4768 -3.9399 H 1 <0> 0.1303 43 H21 5.6002 -2.3526 -5.2039 H 1 <0> 0.0839 44 H22 5.7038 -1.0314 -6.3879 H 1 <0> 0.0878 45 H23 9.8759 -0.2800 -6.2827 H 1 <0> 0.0927 46 H24 9.7985 -1.9092 -5.5768 H 1 <0> 0.0952 47 H25 9.8512 -1.6971 -8.4417 H 1 <0> 0.3804 48 H26 5.8769 -3.7274 -7.3598 H 1 <0> 0.3775 49 H27 2.1814 1.0716 -3.6522 H 1 <0> 0.3901 50 H28 0.2017 -0.1436 -2.0240 H 1 <0> 0.4323 @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 5 1 8 3 29 1 9 3 30 1 10 3 31 1 11 4 32 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 50 1 17 6 7 1 18 6 36 1 19 6 37 1 20 7 8 1 21 7 9 1 22 7 25 1 23 9 10 1 24 9 38 1 25 9 39 1 26 10 11 1 27 11 16 ar 28 11 12 ar 29 12 13 ar 30 12 40 1 31 13 14 ar 32 13 41 1 33 14 15 ar 34 14 42 1 35 15 22 1 36 15 16 ar 37 16 17 1 38 17 18 1 39 17 43 1 40 17 44 1 41 18 19 1 42 18 20 1 43 18 24 1 44 20 21 1 45 20 22 1 46 20 23 1 47 22 45 1 48 22 46 1 49 23 47 1 50 24 48 1 51 25 49 1 @MOLECULE ZINC03831166 50 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1797 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0548 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1792 4 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1777 5 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.4976 6 C5 2.0678 0.0307 -1.2170 C.3 1 <0> -0.0513 7 C6 2.7840 -0.4628 -2.4758 C.3 1 <0> 0.0878 8 H1 2.2568 -0.1017 -3.3589 H 1 <0> 0.1351 9 C7 4.2193 0.0668 -2.4867 C.3 1 <0> 0.0298 10 O1 4.8516 -0.2959 -3.7158 O.3 1 <0> -0.2990 11 C8 6.1401 0.1007 -3.8874 C.ar 1 <0> 0.1222 12 C9 6.7779 0.8176 -2.8890 C.ar 1 <0> -0.2098 13 C10 8.0880 1.2186 -3.0644 C.ar 1 <0> -0.0777 14 C11 8.7532 0.9000 -4.2308 C.ar 1 <0> -0.1439 15 C12 8.1177 0.1806 -5.2348 C.ar 1 <0> -0.0348 16 C13 6.8128 -0.2217 -5.0645 C.ar 1 <0> -0.0993 17 C14 6.0588 -0.9951 -6.1143 C.3 1 <0> -0.1011 18 C15 7.0254 -1.6274 -7.1136 C.3 1 <0> 0.1146 19 H2 7.5948 -2.4175 -6.6240 H 1 <0> 0.0654 20 C16 7.9805 -0.5391 -7.6177 C.3 1 <0> 0.1144 21 H3 7.4084 0.3309 -7.9399 H 1 <0> 0.0644 22 C17 8.9080 -0.1370 -6.4774 C.3 1 <0> -0.1178 23 O2 8.7486 -1.0424 -8.7127 O.3 1 <0> -0.5491 24 O3 6.2928 -2.1725 -8.2128 O.3 1 <0> -0.5485 25 O4 2.8033 -1.8916 -2.4837 O.3 1 <0> -0.5431 26 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0810 27 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0839 28 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.1075 29 H7 0.2319 -0.1594 2.1383 H 1 <0> 0.1075 30 H8 0.7568 -1.6008 1.2356 H 1 <0> 0.0836 31 H9 1.7647 -0.1336 1.2338 H 1 <0> 0.0804 32 H10 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0835 33 H11 -1.4185 -1.6235 0.0069 H 1 <0> 0.0834 34 H12 -1.9435 -0.1821 0.9097 H 1 <0> 0.1079 35 H13 0.7033 -1.4867 -1.2121 H 1 <0> 0.4317 36 H14 2.0530 1.1205 -1.2110 H 1 <0> 0.1481 37 H15 2.5950 -0.3304 -0.3340 H 1 <0> 0.1413 38 H16 4.2068 1.1525 -2.3912 H 1 <0> 0.0815 39 H17 4.7722 -0.3649 -1.6524 H 1 <0> 0.0766 40 H18 6.2532 1.0625 -1.9773 H 1 <0> 0.1255 41 H19 8.5905 1.7803 -2.2907 H 1 <0> 0.1307 42 H20 9.7780 1.2135 -4.3645 H 1 <0> 0.1303 43 H21 5.4754 -1.7799 -5.6327 H 1 <0> 0.0858 44 H22 5.3853 -0.3207 -6.6431 H 1 <0> 0.0866 45 H23 9.4896 0.7383 -6.7669 H 1 <0> 0.0927 46 H24 9.5854 -0.9655 -6.2706 H 1 <0> 0.0953 47 H25 9.3746 -0.4037 -9.0804 H 1 <0> 0.3803 48 H26 5.6574 -2.8567 -7.9612 H 1 <0> 0.3777 49 H27 3.2576 -2.2830 -1.7250 H 1 <0> 0.3896 50 H28 0.2017 -0.1436 -2.0240 H 1 <0> 0.4290 @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 5 1 8 3 29 1 9 3 30 1 10 3 31 1 11 4 32 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 50 1 17 6 7 1 18 6 36 1 19 6 37 1 20 7 8 1 21 7 9 1 22 7 25 1 23 9 10 1 24 9 38 1 25 9 39 1 26 10 11 1 27 11 16 ar 28 11 12 ar 29 12 13 ar 30 12 40 1 31 13 14 ar 32 13 41 1 33 14 15 ar 34 14 42 1 35 15 22 1 36 15 16 ar 37 16 17 1 38 17 18 1 39 17 43 1 40 17 44 1 41 18 19 1 42 18 20 1 43 18 24 1 44 20 21 1 45 20 22 1 46 20 23 1 47 22 45 1 48 22 46 1 49 23 47 1 50 24 48 1 51 25 49 1 @MOLECULE ZINC33938184 70 73 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4893 -0.4210 -0.1478 C.3 1 <0> -0.1462 2 C2 -0.0042 -0.0847 0.0018 C.3 1 <0> -0.0582 3 H1 0.1229 0.9977 0.0222 H 1 <0> 0.0766 4 C3 0.5180 -0.6762 1.2857 C.2 1 <0> -0.1119 5 C4 1.0244 0.1042 2.2080 C.2 1 <0> -0.2001 6 C5 1.5466 -0.4873 3.4920 C.3 1 <0> 0.1696 7 H2 1.4194 -1.5697 3.4715 H 1 <0> 0.0961 8 C6 3.0316 -0.1510 3.6415 C.3 1 <0> -0.1881 9 C7 4.0318 -1.3032 3.5277 C.3 1 <0> -0.1675 10 C8 3.7504 -0.6661 4.8900 C.3 1 <0> -0.1682 11 O1 0.8214 0.0567 4.5966 O.3 1 <0> -0.5541 12 C9 0.7722 -0.6671 -1.1810 C.3 1 <0> -0.0696 13 H3 0.3110 -0.3653 -2.1213 H 1 <0> 0.0758 14 C10 0.8274 -2.2139 -1.0800 C.3 1 <0> -0.1205 15 C11 2.3233 -2.5851 -0.8742 C.3 1 <0> -0.1177 16 C12 2.9072 -1.3091 -0.2636 C.3 1 <0> -0.0633 17 H4 2.6151 -1.2130 0.7821 H 1 <0> 0.1006 18 C13 2.2232 -0.2141 -1.1349 C.3 1 <0> -0.0517 19 C14 2.5363 1.1280 -0.5157 C.3 1 <0> -0.1101 20 C15 4.0418 1.3834 -0.6988 C.3 1 <0> -0.1186 21 C16 4.8857 0.2930 -0.0417 C.3 1 <0> -0.0892 22 C17 4.3839 -1.1009 -0.4226 C.2 1 <0> -0.0740 23 C18 5.1948 -2.0561 -0.8774 C.2 1 <0> -0.1576 24 C19 6.6299 -1.7958 -1.0120 C.2 1 <0> -0.1018 25 C20 7.4505 -2.7626 -1.4722 C.2 1 <0> -0.0936 26 C21 8.9417 -2.5350 -1.6201 C.3 1 <0> -0.1118 27 C22 9.6754 -3.7384 -1.0196 C.3 1 <0> 0.1141 28 H5 9.4483 -3.8073 0.0443 H 1 <0> 0.0594 29 C23 9.2259 -5.0215 -1.7195 C.3 1 <0> -0.1051 30 C24 7.7507 -5.2934 -1.4078 C.3 1 <0> 0.1477 31 H6 7.6234 -5.4423 -0.3355 H 1 <0> 0.0696 32 C25 6.9399 -4.0967 -1.8508 C.2 1 <0> -0.1220 33 C26 5.8164 -4.2413 -2.5533 C.2 1 <0> -0.1724 34 O2 7.3172 -6.4597 -2.1105 O.3 1 <0> -0.5569 35 O3 11.0839 -3.5718 -1.1947 O.3 1 <0> -0.5637 36 C27 2.8102 -0.2552 -2.5473 C.3 1 <0> -0.1490 37 H7 -1.8874 0.0769 -1.0319 H 1 <0> 0.0571 38 H8 -1.6088 -1.4993 -0.2533 H 1 <0> 0.0577 39 H9 -2.0297 -0.0802 0.7354 H 1 <0> 0.0560 40 H10 0.4748 -1.7434 1.4454 H 1 <0> 0.1106 41 H11 1.0675 1.1715 2.0483 H 1 <0> 0.1119 42 H12 3.3354 0.8201 3.2505 H 1 <0> 0.1042 43 H13 3.6319 -2.3008 3.3463 H 1 <0> 0.0931 44 H14 4.9939 -1.0903 3.0617 H 1 <0> 0.0945 45 H15 4.5274 -0.0342 5.3202 H 1 <0> 0.0936 46 H16 3.1653 -1.2447 5.6049 H 1 <0> 0.0975 47 H17 0.8896 1.0180 4.6768 H 1 <0> 0.3756 48 H18 0.2367 -2.5549 -0.2297 H 1 <0> 0.0697 49 H19 0.4535 -2.6627 -2.0002 H 1 <0> 0.0624 50 H20 2.4219 -3.4235 -0.1846 H 1 <0> 0.0626 51 H21 2.8002 -2.8101 -1.8282 H 1 <0> 0.0691 52 H22 1.9649 1.9092 -1.0170 H 1 <0> 0.0611 53 H23 2.2903 1.1120 0.5461 H 1 <0> 0.0742 54 H24 4.2697 1.4153 -1.7642 H 1 <0> 0.0666 55 H25 4.2956 2.3455 -0.2538 H 1 <0> 0.0601 56 H26 5.9228 0.4016 -0.3589 H 1 <0> 0.0686 57 H27 4.8294 0.3994 1.0416 H 1 <0> 0.0708 58 H28 4.7936 -3.0221 -1.1465 H 1 <0> 0.1275 59 H29 7.0310 -0.8299 -0.7428 H 1 <0> 0.1197 60 H30 9.1956 -2.4395 -2.6758 H 1 <0> 0.0847 61 H31 9.2290 -1.6274 -1.0892 H 1 <0> 0.0747 62 H32 9.3542 -4.9109 -2.7963 H 1 <0> 0.0795 63 H33 9.8306 -5.8572 -1.3675 H 1 <0> 0.0815 64 H34 5.2555 -3.3708 -2.8600 H 1 <0> 0.1108 65 H35 5.4670 -5.2289 -2.8159 H 1 <0> 0.1060 66 H36 6.3904 -6.6893 -1.9575 H 1 <0> 0.3805 67 H37 11.4416 -2.7789 -0.7723 H 1 <0> 0.3816 68 H38 2.3336 0.5090 -3.1612 H 1 <0> 0.0504 69 H39 3.8828 -0.0669 -2.5005 H 1 <0> 0.0653 70 H40 2.6325 -1.2369 -2.9862 H 1 <0> 0.0540 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 3 1 6 2 4 1 7 2 12 1 8 4 5 2 9 4 40 1 10 5 6 1 11 5 41 1 12 6 7 1 13 6 8 1 14 6 11 1 15 8 10 1 16 8 9 1 17 8 42 1 18 9 10 1 19 9 43 1 20 9 44 1 21 10 45 1 22 10 46 1 23 11 47 1 24 12 13 1 25 12 18 1 26 12 14 1 27 14 15 1 28 14 48 1 29 14 49 1 30 15 16 1 31 15 50 1 32 15 51 1 33 16 17 1 34 16 22 1 35 16 18 1 36 18 19 1 37 18 36 1 38 19 20 1 39 19 52 1 40 19 53 1 41 20 21 1 42 20 54 1 43 20 55 1 44 21 22 1 45 21 56 1 46 21 57 1 47 22 23 2 48 23 24 1 49 23 58 1 50 24 25 2 51 24 59 1 52 25 32 1 53 25 26 1 54 26 27 1 55 26 60 1 56 26 61 1 57 27 28 1 58 27 29 1 59 27 35 1 60 29 30 1 61 29 62 1 62 29 63 1 63 30 31 1 64 30 32 1 65 30 34 1 66 32 33 2 67 33 64 1 68 33 65 1 69 34 66 1 70 35 67 1 71 36 68 1 72 36 69 1 73 36 70 1 @MOLECULE ZINC00057115 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2096 1.2122 -1.1342 C.3 1 <0> -0.0907 2 C2 -0.0830 -0.1407 -0.4825 C.2 1 <0> 0.1615 3 C3 -1.0664 -0.8016 0.1643 C.2 1 <0> -0.0467 4 C4 -0.5371 -2.0337 0.6272 C.2 1 <0> 0.5266 5 O1 -1.1423 -2.8859 1.2523 O.2 1 <0> -0.5310 6 N1 0.7563 -2.0922 0.2504 N.am 1 <0> -0.3676 7 N2 1.0515 -0.9152 -0.4500 N.pl3 1 <0> -0.3989 8 C5 2.3459 -0.5691 -1.0426 C.3 1 <0> 0.1022 9 C6 1.6431 -3.1421 0.5084 C.ar 1 <0> 0.1492 10 C7 2.9098 -2.8754 1.0119 C.ar 1 <0> -0.1304 11 C8 3.7833 -3.9147 1.2656 C.ar 1 <0> -0.1029 12 C9 3.3980 -5.2196 1.0187 C.ar 1 <0> -0.1190 13 C10 2.1377 -5.4885 0.5170 C.ar 1 <0> -0.0992 14 C11 1.2572 -4.4543 0.2670 C.ar 1 <0> -0.1039 15 N3 -2.3891 -0.3463 0.3484 N.pl3 1 <0> -0.6324 16 C12 -3.5083 -1.0934 -0.2308 C.3 1 <0> 0.1209 17 C13 -2.6433 0.8737 1.1187 C.3 1 <0> 0.1163 18 H1 0.7356 1.4771 -1.6080 H 1 <0> 0.0727 19 H2 -0.9971 1.1805 -1.8872 H 1 <0> 0.0927 20 H3 -0.4589 1.9575 -0.3789 H 1 <0> 0.0898 21 H4 2.9621 -0.0632 -0.2994 H 1 <0> 0.0695 22 H5 2.8485 -1.4779 -1.3736 H 1 <0> 0.0837 23 H6 2.1900 0.0912 -1.8957 H 1 <0> 0.0980 24 H7 3.2115 -1.8565 1.2046 H 1 <0> 0.1249 25 H8 4.7685 -3.7080 1.6568 H 1 <0> 0.1313 26 H9 4.0829 -6.0305 1.2179 H 1 <0> 0.1299 27 H10 1.8401 -6.5087 0.3246 H 1 <0> 0.1333 28 H11 0.2713 -4.6654 -0.1200 H 1 <0> 0.1307 29 H12 -3.9063 -1.7852 0.5117 H 1 <0> 0.0362 30 H13 -4.2904 -0.3981 -0.5355 H 1 <0> 0.0552 31 H14 -3.1609 -1.6529 -1.0993 H 1 <0> 0.0531 32 H15 -1.6969 1.2874 1.4668 H 1 <0> 0.0590 33 H16 -3.1484 1.6040 0.4864 H 1 <0> 0.0443 34 H17 -3.2738 0.6374 1.9758 H 1 <0> 0.0415 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 15 1 9 4 5 2 10 4 6 am 11 6 7 1 12 6 9 1 13 7 8 1 14 8 21 1 15 8 22 1 16 8 23 1 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 24 1 21 11 12 ar 22 11 25 1 23 12 13 ar 24 12 26 1 25 13 14 ar 26 13 27 1 27 14 28 1 28 15 16 1 29 15 17 1 30 16 29 1 31 16 30 1 32 16 31 1 33 17 32 1 34 17 33 1 35 17 34 1 @MOLECULE ZINC03831165 50 51 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> 0.0547 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1793 4 C4 -1.4333 -0.5336 0.0129 C.3 1 <0> -0.1776 5 N1 0.6897 -0.4778 -1.2066 N.4 1 <0> -0.4975 6 C5 2.0678 0.0307 -1.2170 C.3 1 <0> -0.0513 7 C6 2.7840 -0.4628 -2.4758 C.3 1 <0> 0.0880 8 H1 2.2568 -0.1017 -3.3589 H 1 <0> 0.1344 9 C7 4.2193 0.0668 -2.4867 C.3 1 <0> 0.0300 10 O1 4.8516 -0.2959 -3.7158 O.3 1 <0> -0.2989 11 C8 6.1401 0.1007 -3.8874 C.ar 1 <0> 0.1180 12 C9 6.7779 0.8176 -2.8890 C.ar 1 <0> -0.2101 13 C10 8.0873 1.2205 -3.0653 C.ar 1 <0> -0.0819 14 C11 8.7499 0.9089 -4.2351 C.ar 1 <0> -0.1457 15 C12 8.1138 0.1912 -5.2400 C.ar 1 <0> -0.0354 16 C13 6.8128 -0.2217 -5.0645 C.ar 1 <0> -0.0844 17 C14 6.0685 -1.0213 -6.1015 C.3 1 <0> -0.0948 18 C15 6.7614 -0.9180 -7.4588 C.3 1 <0> 0.1118 19 H2 6.6595 0.0955 -7.8467 H 1 <0> 0.0712 20 C16 8.2459 -1.2521 -7.2708 C.3 1 <0> 0.1114 21 H3 8.7260 -1.3510 -8.2444 H 1 <0> 0.0737 22 C17 8.8963 -0.1055 -6.4925 C.3 1 <0> -0.1162 23 O2 8.3756 -2.4755 -6.5439 O.3 1 <0> -0.5520 24 O3 6.1707 -1.8446 -8.3723 O.3 1 <0> -0.5552 25 O4 2.8033 -1.8916 -2.4837 O.3 1 <0> -0.5426 26 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0810 27 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0838 28 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.1075 29 H7 0.2319 -0.1594 2.1383 H 1 <0> 0.1075 30 H8 0.7568 -1.6008 1.2356 H 1 <0> 0.0836 31 H9 1.7647 -0.1336 1.2338 H 1 <0> 0.0806 32 H10 -1.9605 -0.1726 -0.8702 H 1 <0> 0.0834 33 H11 -1.4185 -1.6235 0.0069 H 1 <0> 0.0835 34 H12 -1.9435 -0.1821 0.9097 H 1 <0> 0.1078 35 H13 0.7033 -1.4867 -1.2121 H 1 <0> 0.4318 36 H14 2.0530 1.1205 -1.2110 H 1 <0> 0.1479 37 H15 2.5950 -0.3304 -0.3340 H 1 <0> 0.1413 38 H16 4.2068 1.1525 -2.3912 H 1 <0> 0.0804 39 H17 4.7722 -0.3649 -1.6524 H 1 <0> 0.0760 40 H18 6.2537 1.0610 -1.9766 H 1 <0> 0.1238 41 H19 8.5912 1.7782 -2.2898 H 1 <0> 0.1288 42 H20 9.7732 1.2266 -4.3708 H 1 <0> 0.1279 43 H21 6.0350 -2.0664 -5.7937 H 1 <0> 0.0940 44 H22 5.0511 -0.6398 -6.1875 H 1 <0> 0.0734 45 H23 8.9337 0.7895 -7.1135 H 1 <0> 0.0966 46 H24 9.9111 -0.3969 -6.2216 H 1 <0> 0.0914 47 H25 9.2910 -2.7462 -6.3895 H 1 <0> 0.3796 48 H26 5.2268 -1.6998 -8.5242 H 1 <0> 0.3795 49 H27 3.2576 -2.2830 -1.7250 H 1 <0> 0.3897 50 H28 0.2017 -0.1436 -2.0240 H 1 <0> 0.4288 @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 5 1 8 3 29 1 9 3 30 1 10 3 31 1 11 4 32 1 12 4 33 1 13 4 34 1 14 5 6 1 15 5 35 1 16 5 50 1 17 6 7 1 18 6 36 1 19 6 37 1 20 7 8 1 21 7 9 1 22 7 25 1 23 9 10 1 24 9 38 1 25 9 39 1 26 10 11 1 27 11 16 ar 28 11 12 ar 29 12 13 ar 30 12 40 1 31 13 14 ar 32 13 41 1 33 14 15 ar 34 14 42 1 35 15 22 1 36 15 16 ar 37 16 17 1 38 17 18 1 39 17 43 1 40 17 44 1 41 18 19 1 42 18 20 1 43 18 24 1 44 20 21 1 45 20 22 1 46 20 23 1 47 22 45 1 48 22 46 1 49 23 47 1 50 24 48 1 51 25 49 1 @MOLECULE ZINC00057062 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1143 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0868 3 C3 0.0057 -0.6888 -1.1978 C.ar 1 <0> -0.1117 4 C4 0.0244 -2.0713 -1.2061 C.ar 1 <0> -0.0982 5 C5 0.0395 -2.7720 -0.0142 C.ar 1 <0> -0.1127 6 C6 0.0359 -2.0919 1.1883 C.ar 1 <0> -0.0958 7 C7 0.0230 -0.7047 1.1992 C.ar 1 <0> 0.0717 8 O1 0.0255 -0.0333 2.3808 O.3 1 <0> -0.3331 9 C8 -1.2463 0.2703 2.9572 C.3 1 <0> 0.0258 10 C9 -1.0431 1.0223 4.2740 C.3 1 <0> 0.0381 11 H1 -2.0108 1.3316 4.6690 H 1 <0> 0.1560 12 C10 -0.1746 2.2576 4.0271 C.3 1 <0> -0.1839 13 N1 -0.3775 0.1416 5.2432 N.4 1 <0> -0.6371 14 C11 0.0523 -2.8562 2.4870 C.3 1 <0> -0.1093 15 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0784 16 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0731 17 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0621 18 H5 -0.0064 -0.1438 -2.1301 H 1 <0> 0.1335 19 H6 0.0269 -2.6048 -2.1451 H 1 <0> 0.1337 20 H7 0.0538 -3.8518 -0.0233 H 1 <0> 0.1327 21 H8 -1.8183 0.8920 2.2684 H 1 <0> 0.1014 22 H9 -1.7893 -0.6554 3.1476 H 1 <0> 0.0795 23 H10 0.7931 1.9483 3.6322 H 1 <0> 0.0923 24 H11 -0.6685 2.9111 3.3080 H 1 <0> 0.1060 25 H12 -0.0298 2.7933 4.9653 H 1 <0> 0.0842 26 H13 0.5183 -0.1447 4.8776 H 1 <0> 0.4397 27 H14 -0.2434 0.6375 6.1116 H 1 <0> 0.4377 28 H15 1.0838 -3.0266 2.7953 H 1 <0> 0.0780 29 H16 -0.4658 -2.2805 3.2539 H 1 <0> 0.0493 30 H17 -0.4492 -3.8144 2.3510 H 1 <0> 0.0753 31 H18 -0.9502 -0.6730 5.4060 H 1 <0> 0.4344 @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 14 1 15 7 8 1 16 8 9 1 17 9 10 1 18 9 21 1 19 9 22 1 20 10 11 1 21 10 12 1 22 10 13 1 23 12 23 1 24 12 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 31 1 29 14 28 1 30 14 29 1 31 14 30 1 @MOLECULE ZINC00057001 28 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1499 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0861 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.0991 4 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.0413 5 S1 -0.1871 -0.0517 2.7303 S.3 1 <0> -0.2560 6 C4 0.7074 -0.4901 -1.2379 C.2 1 <0> 0.5406 7 O1 1.7039 -1.1744 -1.1398 O.2 1 <0> -0.5341 8 N1 0.2309 -0.1642 -2.4557 N.am 1 <0> -0.5870 9 C5 -0.9612 0.6622 -2.7190 C.3 1 <0> 0.1001 10 C6 -1.4323 0.2395 -4.1329 C.3 1 <0> -0.1344 11 C7 -0.0792 0.0101 -4.8565 C.3 1 <0> -0.1069 12 C8 0.8176 -0.5687 -3.7417 C.3 1 <0> 0.0652 13 H2 0.8397 -1.6561 -3.8134 H 1 <0> 0.0661 14 C9 2.2140 -0.0156 -3.8646 C.2 1 <0> 0.4962 15 O2 2.9386 -0.3858 -4.7726 O.co2 1 <0> -0.7023 16 O3 2.6192 0.8020 -3.0561 O.co2 1 <0> -0.6788 17 H3 1.0039 1.9031 0.0027 H 1 <0> 0.0664 18 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0680 19 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0715 20 H6 0.8346 -1.5958 1.1912 H 1 <0> 0.0908 21 H7 1.7350 -0.0630 1.2804 H 1 <0> 0.0927 22 H8 0.5521 -0.5447 3.7401 H 1 <0> 0.0864 23 H9 -1.7373 0.4540 -1.9825 H 1 <0> 0.0699 24 H10 -0.6995 1.7202 -2.7069 H 1 <0> 0.0682 25 H11 -2.0144 -0.6812 -4.0917 H 1 <0> 0.0709 26 H12 -2.0003 1.0379 -4.6104 H 1 <0> 0.0779 27 H13 -0.1941 -0.7041 -5.6719 H 1 <0> 0.0749 28 H14 0.3271 0.9530 -5.2227 H 1 <0> 0.0719 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 3 1 6 2 4 1 7 2 6 1 8 4 5 1 9 4 20 1 10 4 21 1 11 5 22 1 12 6 7 2 13 6 8 am 14 8 12 1 15 8 9 1 16 9 10 1 17 9 23 1 18 9 24 1 19 10 11 1 20 10 25 1 21 10 26 1 22 11 12 1 23 11 27 1 24 11 28 1 25 12 13 1 26 12 14 1 27 14 15 2 28 14 16 1 @MOLECULE ZINC03831139 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0320 1.4613 0.0585 C.ar 1 <0> -0.1200 2 C2 0.0191 0.0798 0.0098 C.ar 1 <0> -0.1134 3 C3 1.2097 -0.6219 -0.0215 C.ar 1 <0> -0.1327 4 C4 2.4132 0.0579 -0.0045 C.ar 1 <0> -0.0796 5 C5 2.4262 1.4394 0.0434 C.ar 1 <0> -0.1105 6 C6 1.2356 2.1410 0.0761 C.ar 1 <0> -0.1184 7 C7 3.7112 -0.7071 -0.0376 C.3 1 <0> -0.3475 8 C8 3.8699 -1.4828 1.2447 C.ar 1 <0> -0.0623 9 C9 3.0119 -2.5282 1.5308 C.ar 1 <0> -0.1231 10 C10 3.1575 -3.2398 2.7070 C.ar 1 <0> -0.1149 11 C11 4.1614 -2.9062 3.5968 C.ar 1 <0> -0.1175 12 C12 5.0200 -1.8613 3.3103 C.ar 1 <0> -0.1197 13 C13 4.8770 -1.1526 2.1321 C.ar 1 <0> -0.1059 14 S1 3.7005 -1.8556 -1.4417 S.o 1 <0> 1.3196 15 O1 2.6449 -2.7928 -1.2790 O.2 1 <0> -0.8037 16 C14 3.3532 -0.7961 -2.8726 C.3 1 <0> -0.4986 17 C15 3.3163 -1.6367 -4.1228 C.2 1 <0> 0.5459 18 O2 3.5056 -2.8327 -4.0552 O.2 1 <0> -0.5356 19 N1 3.0728 -1.0594 -5.3161 N.am 1 <0> -0.8492 20 H1 -0.8982 2.0097 0.0784 H 1 <0> 0.1230 21 H2 -0.9213 -0.4512 -0.0035 H 1 <0> 0.1233 22 H3 1.1995 -1.7012 -0.0589 H 1 <0> 0.1405 23 H4 3.3665 1.9704 0.0574 H 1 <0> 0.1253 24 H5 1.2457 3.2203 0.1138 H 1 <0> 0.1243 25 H6 4.5416 -0.0093 -0.1452 H 1 <0> 0.1376 26 H7 2.2276 -2.7889 0.8356 H 1 <0> 0.1398 27 H8 2.4868 -4.0561 2.9308 H 1 <0> 0.1233 28 H9 4.2747 -3.4616 4.5161 H 1 <0> 0.1228 29 H10 5.8040 -1.6005 4.0057 H 1 <0> 0.1246 30 H11 5.5501 -0.3386 1.9065 H 1 <0> 0.1256 31 H12 2.3895 -0.3055 -2.7360 H 1 <0> 0.1202 32 H13 4.1350 -0.0421 -2.9647 H 1 <0> 0.1469 33 H14 2.9214 -0.1028 -5.3701 H 1 <0> 0.4038 34 H15 3.0490 -1.6004 -6.1208 H 1 <0> 0.4060 @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 14 1 15 7 25 1 16 8 13 ar 17 8 9 ar 18 9 10 ar 19 9 26 1 20 10 11 ar 21 10 27 1 22 11 12 ar 23 11 28 1 24 12 13 ar 25 12 29 1 26 13 30 1 27 14 15 2 28 14 16 1 29 16 17 1 30 16 31 1 31 16 32 1 32 17 18 2 33 17 19 am 34 19 33 1 35 19 34 1 @MOLECULE ZINC03831138 65 65 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1539 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1259 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1184 4 C4 0.7390 -2.0273 -1.2652 C.3 1 <0> -0.1458 5 C5 1.4551 -2.5207 -2.5240 C.3 1 <0> 0.1365 6 C6 0.7900 -1.9128 -3.7605 C.3 1 <0> -0.1442 7 C7 1.3672 -4.0465 -2.5958 C.3 1 <0> -0.1194 8 C8 2.0726 -4.5325 -3.8357 C.2 1 <0> -0.1252 9 C9 3.0257 -5.4261 -3.7393 C.2 1 <0> -0.1563 10 C10 3.7310 -5.9121 -4.9792 C.3 1 <0> -0.0437 11 H1 3.3365 -5.4121 -5.8638 H 1 <0> 0.0958 12 C11 5.2594 -5.6839 -4.8610 C.3 1 <0> 0.1137 13 H2 5.6005 -5.8639 -3.8415 H 1 <0> 0.0726 14 C12 5.8290 -6.7507 -5.8288 C.3 1 <0> -0.2208 15 C13 4.9224 -7.9543 -5.6415 C.2 1 <0> 0.3753 16 O1 5.2051 -9.1057 -5.8707 O.2 1 <0> -0.4325 17 C14 3.5947 -7.4428 -5.1156 C.3 1 <0> -0.1401 18 H3 3.3844 -7.8862 -4.1424 H 1 <0> 0.1076 19 C15 2.4728 -7.7823 -6.0990 C.3 1 <0> -0.1024 20 C16 2.2643 -9.2977 -6.1313 C.3 1 <0> -0.1295 21 C17 1.1424 -9.6372 -7.1147 C.3 1 <0> -0.1181 22 C18 0.9338 -11.1526 -7.1471 C.3 1 <0> -0.1196 23 C19 -0.1881 -11.4921 -8.1304 C.3 1 <0> -0.1102 24 C20 -0.3966 -13.0074 -8.1628 C.3 1 <0> -0.1141 25 C21 -1.5016 -13.3418 -9.1314 C.2 1 <0> 0.4571 26 O2 -2.0646 -12.4587 -9.7340 O.2 1 <0> -0.5062 27 O3 -1.8605 -14.6207 -9.3247 O.3 1 <0> -0.3567 28 C22 -2.9154 -14.8647 -10.2572 C.3 1 <0> 0.0325 29 O4 5.6110 -4.3660 -5.2870 O.3 1 <0> -0.5507 30 O5 2.8272 -2.1243 -2.4777 O.3 1 <0> -0.5505 31 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0539 32 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0535 33 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0530 34 H7 0.5293 -0.3651 0.8851 H 1 <0> 0.0587 35 H8 -1.0205 -0.3814 0.0098 H 1 <0> 0.0591 36 H9 0.1910 -0.1364 -2.1398 H 1 <0> 0.0654 37 H10 1.7408 -0.1202 -1.2645 H 1 <0> 0.0678 38 H11 1.2661 -2.3884 -0.3821 H 1 <0> 0.0636 39 H12 -0.2836 -2.4046 -1.2575 H 1 <0> 0.0700 40 H13 0.8526 -0.8258 -3.7094 H 1 <0> 0.0662 41 H14 1.3002 -2.2644 -4.6573 H 1 <0> 0.0644 42 H15 -0.2566 -2.2152 -3.7958 H 1 <0> 0.0678 43 H16 1.8410 -4.4796 -1.7149 H 1 <0> 0.0682 44 H17 0.3206 -4.3489 -2.6311 H 1 <0> 0.0813 45 H18 1.7924 -4.1441 -4.8037 H 1 <0> 0.1111 46 H19 3.3059 -5.8145 -2.7713 H 1 <0> 0.1078 47 H20 5.7817 -6.3949 -6.8580 H 1 <0> 0.1144 48 H21 6.8548 -7.0010 -5.5584 H 1 <0> 0.0953 49 H22 1.5510 -7.2954 -5.7807 H 1 <0> 0.0763 50 H23 2.7440 -7.4315 -7.0947 H 1 <0> 0.0659 51 H24 3.1861 -9.7846 -6.4496 H 1 <0> 0.0761 52 H25 1.9931 -9.6485 -5.1356 H 1 <0> 0.0631 53 H26 0.2206 -9.1503 -6.7964 H 1 <0> 0.0627 54 H27 1.4135 -9.2864 -8.1105 H 1 <0> 0.0622 55 H28 1.8556 -11.6395 -7.4654 H 1 <0> 0.0658 56 H29 0.6627 -11.5034 -6.1513 H 1 <0> 0.0651 57 H30 -1.1099 -11.0052 -7.8122 H 1 <0> 0.0719 58 H31 0.0831 -11.1413 -9.1262 H 1 <0> 0.0719 59 H32 0.5252 -13.4943 -8.4811 H 1 <0> 0.1069 60 H33 -0.6677 -13.3582 -7.1671 H 1 <0> 0.1067 61 H34 -3.8193 -14.3539 -9.9251 H 1 <0> 0.0606 62 H35 -2.6263 -14.4900 -11.2391 H 1 <0> 0.0606 63 H36 -3.1054 -15.9363 -10.3187 H 1 <0> 0.1025 64 H37 6.5572 -4.1741 -5.2319 H 1 <0> 0.3813 65 H38 3.3123 -2.4741 -1.7179 H 1 <0> 0.3716 @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 7 1 16 5 30 1 17 6 40 1 18 6 41 1 19 6 42 1 20 7 8 1 21 7 43 1 22 7 44 1 23 8 9 2 24 8 45 1 25 9 10 1 26 9 46 1 27 10 11 1 28 10 17 1 29 10 12 1 30 12 13 1 31 12 14 1 32 12 29 1 33 14 15 1 34 14 47 1 35 14 48 1 36 15 16 2 37 15 17 1 38 17 18 1 39 17 19 1 40 19 20 1 41 19 49 1 42 19 50 1 43 20 21 1 44 20 51 1 45 20 52 1 46 21 22 1 47 21 53 1 48 21 54 1 49 22 23 1 50 22 55 1 51 22 56 1 52 23 24 1 53 23 57 1 54 23 58 1 55 24 25 1 56 24 59 1 57 24 60 1 58 25 26 2 59 25 27 1 60 27 28 1 61 28 61 1 62 28 62 1 63 28 63 1 64 29 64 1 65 30 65 1 @MOLECULE ZINC03831134 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0458 1.4948 -0.0746 C.3 1 <0> -0.0056 2 C2 1.3998 1.9887 -0.1618 C.3 1 <0> 0.0623 3 H1 1.8784 1.5602 -1.0424 H 1 <0> 0.0929 4 C3 2.1587 1.5539 1.0952 C.3 1 <0> 0.0280 5 H2 3.2033 1.8542 1.0126 H 1 <0> 0.0905 6 C4 2.0730 0.0308 1.2301 C.3 1 <0> 0.1047 7 H3 2.5634 -0.2811 2.1522 H 1 <0> 0.1109 8 C5 0.6024 -0.3906 1.2657 C.3 1 <0> 0.0433 9 H4 0.1109 0.0789 2.1178 H 1 <0> 0.1630 10 N1 -0.0612 0.0305 0.0259 N.4 1 <0> -0.3686 11 C6 -1.4514 -0.4440 0.0309 C.3 1 <0> -0.0115 12 C7 -2.1059 -0.1193 -1.3134 C.3 1 <0> 0.0459 13 O1 -1.4576 -0.8592 -2.3499 O.3 1 <0> -0.5759 14 C8 0.5116 -1.9120 1.3999 C.3 1 <0> 0.0524 15 O2 1.2160 -2.5283 0.3201 O.3 1 <0> -0.5515 16 O3 2.7196 -0.5842 0.1140 O.3 1 <0> -0.5343 17 O4 1.5737 2.1706 2.2439 O.3 1 <0> -0.5524 18 O5 1.4120 3.4144 -0.2583 O.3 1 <0> -0.5468 19 H5 -0.5235 1.9241 0.8061 H 1 <0> 0.1403 20 H6 -0.5891 1.8029 -0.9680 H 1 <0> 0.1387 21 H7 -1.4669 -1.5220 0.1915 H 1 <0> 0.1431 22 H8 -2.0013 0.0506 0.8316 H 1 <0> 0.1433 23 H9 -3.1610 -0.3906 -1.2788 H 1 <0> 0.0970 24 H10 -2.0115 0.9477 -1.5152 H 1 <0> 0.0713 25 H11 -1.8216 -0.7023 -3.2319 H 1 <0> 0.4080 26 H12 0.9555 -2.2204 2.3464 H 1 <0> 0.0918 27 H13 -0.5344 -2.2173 1.3727 H 1 <0> 0.0722 28 H14 1.2003 -3.4949 0.3411 H 1 <0> 0.3999 29 H15 3.6558 -0.3580 0.0282 H 1 <0> 0.3992 30 H16 1.5891 3.1372 2.2221 H 1 <0> 0.4012 31 H17 2.2981 3.7971 -0.3171 H 1 <0> 0.4037 32 H18 0.4243 -0.3651 -0.7652 H 1 <0> 0.4431 @BOND 1 1 10 1 2 1 2 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 32 1 19 11 12 1 20 11 21 1 21 11 22 1 22 12 13 1 23 12 23 1 24 12 24 1 25 13 25 1 26 14 15 1 27 14 26 1 28 14 27 1 29 15 28 1 30 16 29 1 31 17 30 1 32 18 31 1 @MOLECULE ZINC03831133 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0458 1.4948 -0.0746 C.3 1 <0> -0.0003 2 C2 1.3998 1.9887 -0.1618 C.3 1 <0> 0.0587 3 H1 1.4091 3.0763 -0.2346 H 1 <0> 0.1015 4 C3 2.1587 1.5539 1.0952 C.3 1 <0> 0.0278 5 H2 3.2033 1.8542 1.0126 H 1 <0> 0.0899 6 C4 2.0730 0.0308 1.2301 C.3 1 <0> 0.1076 7 H3 2.5634 -0.2811 2.1522 H 1 <0> 0.1035 8 C5 0.6024 -0.3906 1.2657 C.3 1 <0> 0.0451 9 H4 0.1109 0.0789 2.1178 H 1 <0> 0.1586 10 N1 -0.0612 0.0305 0.0259 N.4 1 <0> -0.3690 11 C6 -1.4514 -0.4440 0.0309 C.3 1 <0> -0.0152 12 C7 -2.1059 -0.1193 -1.3134 C.3 1 <0> 0.0481 13 O1 -1.4576 -0.8592 -2.3499 O.3 1 <0> -0.5731 14 C8 0.5116 -1.9120 1.3999 C.3 1 <0> 0.0523 15 O2 1.2160 -2.5283 0.3201 O.3 1 <0> -0.5488 16 O3 2.7196 -0.5842 0.1140 O.3 1 <0> -0.5195 17 O4 1.5737 2.1706 2.2439 O.3 1 <0> -0.5536 18 O5 2.0269 1.4278 -1.3168 O.3 1 <0> -0.5454 19 H5 -0.5235 1.9241 0.8061 H 1 <0> 0.1424 20 H6 -0.5891 1.8029 -0.9680 H 1 <0> 0.1366 21 H7 -1.4669 -1.5220 0.1915 H 1 <0> 0.1403 22 H8 -2.0013 0.0506 0.8316 H 1 <0> 0.1406 23 H9 -3.1610 -0.3906 -1.2788 H 1 <0> 0.0947 24 H10 -2.0115 0.9477 -1.5152 H 1 <0> 0.0689 25 H11 -1.8216 -0.7023 -3.2319 H 1 <0> 0.4067 26 H12 0.9555 -2.2204 2.3464 H 1 <0> 0.0897 27 H13 -0.5344 -2.2173 1.3727 H 1 <0> 0.0702 28 H14 1.2003 -3.4949 0.3411 H 1 <0> 0.3981 29 H15 3.6558 -0.3580 0.0282 H 1 <0> 0.3925 30 H16 1.5891 3.1372 2.2221 H 1 <0> 0.3985 31 H17 2.9476 1.6988 -1.4352 H 1 <0> 0.4011 32 H18 0.4243 -0.3651 -0.7652 H 1 <0> 0.4516 @BOND 1 1 10 1 2 1 2 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 32 1 19 11 12 1 20 11 21 1 21 11 22 1 22 12 13 1 23 12 23 1 24 12 24 1 25 13 25 1 26 14 15 1 27 14 26 1 28 14 27 1 29 15 28 1 30 16 29 1 31 17 30 1 32 18 31 1 @MOLECULE ZINC03977737 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4608 0.0101 C.3 1 <0> 0.0315 2 N1 0.0021 -0.0041 0.0020 N.am 1 <0> -0.4258 3 C2 0.0224 -0.6841 1.1654 C.2 1 <0> 0.7221 4 O1 0.0242 -0.0824 2.2208 O.2 1 <0> -0.5402 5 N2 0.0406 -2.0318 1.1580 N.am 1 <0> -0.6953 6 C3 0.0627 -2.7710 2.4226 C.3 1 <0> 0.1543 7 H1 0.6515 -2.2203 3.1563 H 1 <0> 0.1237 8 C4 0.6867 -4.1517 2.1977 C.3 1 <0> 0.1104 9 H2 0.1280 -4.6832 1.4273 H 1 <0> 0.0842 10 C5 0.6334 -4.9436 3.5078 C.3 1 <0> 0.0539 11 H3 1.2330 -4.4372 4.2642 H 1 <0> 0.0809 12 C6 -0.8195 -5.0329 3.9822 C.3 1 <0> 0.0582 13 H4 -1.4103 -5.5749 3.2438 H 1 <0> 0.0888 14 O2 -1.3488 -3.7152 4.1420 O.3 1 <0> -0.3702 15 C7 -1.3680 -2.9429 2.9398 C.3 1 <0> 0.2492 16 H5 -1.8013 -1.9635 3.1425 H 1 <0> 0.1165 17 O3 -2.1532 -3.6169 1.9543 O.3 1 <0> -0.5723 18 C8 -0.8745 -5.7710 5.3213 C.3 1 <0> 0.0810 19 O4 -2.2378 -5.9569 5.7070 O.3 1 <0> -0.5617 20 O5 1.1483 -6.2590 3.2920 O.3 1 <0> -0.5538 21 O6 2.0460 -4.0002 1.7837 O.3 1 <0> -0.5534 22 N3 0.0002 -0.6430 -1.1186 N.2 1 <0> -0.1308 23 O7 -0.0182 -0.0284 -2.1700 O.2 1 <0> 0.0596 24 H6 1.0048 1.8381 0.0023 H 1 <0> 0.0850 25 H7 -0.5450 1.8219 -0.8730 H 1 <0> 0.1061 26 H8 -0.5280 1.8123 0.9069 H 1 <0> 0.0987 27 H9 0.0392 -2.5122 0.3154 H 1 <0> 0.4163 28 H10 -3.0732 -3.7603 2.2151 H 1 <0> 0.3936 29 H11 -0.3896 -6.7421 5.2211 H 1 <0> 0.0636 30 H12 -0.3586 -5.1840 6.0812 H 1 <0> 0.0597 31 H13 -2.3487 -6.4195 6.5489 H 1 <0> 0.3856 32 H14 1.1445 -6.8173 4.0816 H 1 <0> 0.3873 33 H15 2.5037 -4.8367 1.6229 H 1 <0> 0.3932 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 3 am 6 2 22 1 7 3 4 2 8 3 5 am 9 5 6 1 10 5 27 1 11 6 7 1 12 6 15 1 13 6 8 1 14 8 9 1 15 8 10 1 16 8 21 1 17 10 11 1 18 10 12 1 19 10 20 1 20 12 13 1 21 12 14 1 22 12 18 1 23 14 15 1 24 15 16 1 25 15 17 1 26 17 28 1 27 18 19 1 28 18 29 1 29 18 30 1 30 19 31 1 31 20 32 1 32 21 33 1 33 22 23 2 @MOLECULE ZINC03831132 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0458 1.4948 -0.0746 C.3 1 <0> -0.0077 2 C2 1.3998 1.9887 -0.1618 C.3 1 <0> 0.0612 3 H1 1.8784 1.5602 -1.0424 H 1 <0> 0.0944 4 C3 2.1587 1.5539 1.0952 C.3 1 <0> 0.0288 5 H2 1.7116 2.0232 1.9716 H 1 <0> 0.0889 6 C4 2.0730 0.0308 1.2301 C.3 1 <0> 0.1045 7 H3 2.5634 -0.2811 2.1522 H 1 <0> 0.1091 8 C5 0.6024 -0.3906 1.2657 C.3 1 <0> 0.0393 9 H4 0.1109 0.0789 2.1178 H 1 <0> 0.1591 10 N1 -0.0612 0.0305 0.0259 N.4 1 <0> -0.3706 11 C6 -1.4514 -0.4440 0.0309 C.3 1 <0> -0.0120 12 C7 -2.1059 -0.1193 -1.3134 C.3 1 <0> 0.0455 13 O1 -1.4576 -0.8592 -2.3499 O.3 1 <0> -0.5757 14 C8 0.5116 -1.9120 1.3999 C.3 1 <0> 0.0547 15 O2 1.2160 -2.5283 0.3201 O.3 1 <0> -0.5495 16 O3 2.7196 -0.5842 0.1140 O.3 1 <0> -0.5379 17 O4 3.5277 1.9493 0.9877 O.3 1 <0> -0.5474 18 O5 1.4120 3.4144 -0.2583 O.3 1 <0> -0.5457 19 H5 -0.5235 1.9241 0.8061 H 1 <0> 0.1380 20 H6 -0.5891 1.8029 -0.9680 H 1 <0> 0.1431 21 H7 -1.4669 -1.5220 0.1915 H 1 <0> 0.1441 22 H8 -2.0013 0.0506 0.8316 H 1 <0> 0.1438 23 H9 -3.1610 -0.3906 -1.2788 H 1 <0> 0.0974 24 H10 -2.0115 0.9477 -1.5152 H 1 <0> 0.0715 25 H11 -1.8216 -0.7023 -3.2319 H 1 <0> 0.4086 26 H12 0.9555 -2.2204 2.3464 H 1 <0> 0.0929 27 H13 -0.5344 -2.2173 1.3727 H 1 <0> 0.0739 28 H14 1.2003 -3.4949 0.3411 H 1 <0> 0.4006 29 H15 3.6558 -0.3580 0.0282 H 1 <0> 0.4043 30 H16 3.6554 2.9032 0.8937 H 1 <0> 0.3953 31 H17 2.2981 3.7971 -0.3171 H 1 <0> 0.4008 32 H18 0.4243 -0.3651 -0.7652 H 1 <0> 0.4466 @BOND 1 1 10 1 2 1 2 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 32 1 19 11 12 1 20 11 21 1 21 11 22 1 22 12 13 1 23 12 23 1 24 12 24 1 25 13 25 1 26 14 15 1 27 14 26 1 28 14 27 1 29 15 28 1 30 16 29 1 31 17 30 1 32 18 31 1 @MOLECULE ZINC02008866 44 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1753 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> 0.5141 3 O1 1.0605 -0.5961 -0.0113 O.2 1 <0> -0.5425 4 N1 -1.1558 -0.6938 0.0094 N.am 1 <0> -0.7328 5 C3 -1.1360 -2.1586 0.0013 C.3 1 <0> 0.1228 6 C4 -2.5713 -2.6882 0.0122 C.3 1 <0> 0.0555 7 H1 -3.1231 -2.3295 -0.8567 H 1 <0> 0.1189 8 C5 -2.5894 -4.2338 0.0787 C.3 1 <0> 0.0675 9 N2 -3.7428 -4.4949 0.9625 N.am 1 <0> -0.5729 10 C6 -4.0623 -3.3379 1.5724 C.2 1 <0> 0.6462 11 O2 -4.9920 -3.2201 2.3460 O.2 1 <0> -0.4862 12 O3 -3.2440 -2.3264 1.2341 O.3 1 <0> -0.3117 13 C7 -4.3895 -5.7266 1.1355 C.ar 1 <0> 0.2105 14 C8 -3.9477 -6.8457 0.4427 C.ar 1 <0> -0.1585 15 C9 -4.5840 -8.0598 0.6124 C.ar 1 <0> -0.0653 16 C10 -5.6658 -8.1621 1.4760 C.ar 1 <0> 0.1154 17 C11 -6.1089 -7.0417 2.1703 C.ar 1 <0> 0.1286 18 C12 -5.4678 -5.8283 2.0041 C.ar 1 <0> -0.1877 19 F1 -7.1617 -7.1403 3.0111 F 1 <0> -0.1256 20 N3 -6.3113 -9.3934 1.6476 N.pl3 1 <0> -0.6755 21 C13 -7.4400 -9.7833 0.7878 C.3 1 <0> 0.1089 22 C14 -7.1664 -11.1879 0.2381 C.3 1 <0> 0.0470 23 O4 -6.8618 -12.0671 1.3235 O.3 1 <0> -0.3802 24 C15 -5.6826 -11.7131 2.0502 C.3 1 <0> 0.0471 25 C16 -5.8767 -10.3378 2.6891 C.3 1 <0> 0.1086 26 H2 1.0042 1.8801 0.0026 H 1 <0> 0.0951 27 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.0903 28 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0909 29 H5 -2.0023 -0.2203 0.0200 H 1 <0> 0.4076 30 H6 -0.6258 -2.5101 -0.8955 H 1 <0> 0.0996 31 H7 -0.6088 -2.5197 0.8844 H 1 <0> 0.0853 32 H8 -2.7531 -4.6629 -0.9098 H 1 <0> 0.1161 33 H9 -1.6683 -4.6140 0.5203 H 1 <0> 0.1072 34 H10 -3.1062 -6.7667 -0.2297 H 1 <0> 0.1358 35 H11 -4.2399 -8.9297 0.0727 H 1 <0> 0.1391 36 H12 -5.8083 -4.9587 2.5466 H 1 <0> 0.1667 37 H13 -8.3606 -9.7904 1.3713 H 1 <0> 0.0618 38 H14 -7.5334 -9.0778 -0.0378 H 1 <0> 0.0791 39 H15 -8.0491 -11.5513 -0.2881 H 1 <0> 0.1008 40 H16 -6.3211 -11.1516 -0.4492 H 1 <0> 0.0527 41 H17 -5.4979 -12.4543 2.8278 H 1 <0> 0.1012 42 H18 -4.8320 -11.6787 1.3695 H 1 <0> 0.0524 43 H19 -4.9353 -9.9993 3.1219 H 1 <0> 0.0793 44 H20 -6.6372 -10.4016 3.4673 H 1 <0> 0.0615 @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 30 1 11 5 31 1 12 6 7 1 13 6 12 1 14 6 8 1 15 8 9 1 16 8 32 1 17 8 33 1 18 9 10 am 19 9 13 1 20 10 11 2 21 10 12 1 22 13 18 ar 23 13 14 ar 24 14 15 ar 25 14 34 1 26 15 16 ar 27 15 35 1 28 16 17 ar 29 16 20 1 30 17 18 ar 31 17 19 1 32 18 36 1 33 20 25 1 34 20 21 1 35 21 22 1 36 21 37 1 37 21 38 1 38 22 23 1 39 22 39 1 40 22 40 1 41 23 24 1 42 24 25 1 43 24 41 1 44 24 42 1 45 25 43 1 46 25 44 1 @MOLECULE ZINC03831131 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0458 1.4948 -0.0746 C.3 1 <0> -0.0027 2 C2 1.3998 1.9887 -0.1618 C.3 1 <0> 0.0574 3 H1 1.4091 3.0763 -0.2346 H 1 <0> 0.1008 4 C3 2.1587 1.5539 1.0952 C.3 1 <0> 0.0278 5 H2 1.7116 2.0232 1.9716 H 1 <0> 0.0858 6 C4 2.0730 0.0308 1.2301 C.3 1 <0> 0.1080 7 H3 2.5634 -0.2811 2.1522 H 1 <0> 0.1011 8 C5 0.6024 -0.3906 1.2657 C.3 1 <0> 0.0408 9 H4 0.1109 0.0789 2.1178 H 1 <0> 0.1544 10 N1 -0.0612 0.0305 0.0259 N.4 1 <0> -0.3709 11 C6 -1.4514 -0.4440 0.0309 C.3 1 <0> -0.0156 12 C7 -2.1059 -0.1193 -1.3134 C.3 1 <0> 0.0479 13 O1 -1.4576 -0.8592 -2.3499 O.3 1 <0> -0.5728 14 C8 0.5116 -1.9120 1.3999 C.3 1 <0> 0.0548 15 O2 1.2160 -2.5283 0.3201 O.3 1 <0> -0.5468 16 O3 2.7196 -0.5842 0.1140 O.3 1 <0> -0.5235 17 O4 3.5277 1.9493 0.9877 O.3 1 <0> -0.5493 18 O5 2.0269 1.4278 -1.3168 O.3 1 <0> -0.5449 19 H5 -0.5235 1.9241 0.8061 H 1 <0> 0.1399 20 H6 -0.5891 1.8029 -0.9680 H 1 <0> 0.1405 21 H7 -1.4669 -1.5220 0.1915 H 1 <0> 0.1411 22 H8 -2.0013 0.0506 0.8316 H 1 <0> 0.1409 23 H9 -3.1610 -0.3906 -1.2788 H 1 <0> 0.0949 24 H10 -2.0115 0.9477 -1.5152 H 1 <0> 0.0691 25 H11 -1.8216 -0.7023 -3.2319 H 1 <0> 0.4072 26 H12 0.9555 -2.2204 2.3464 H 1 <0> 0.0906 27 H13 -0.5344 -2.2173 1.3727 H 1 <0> 0.0717 28 H14 1.2003 -3.4949 0.3411 H 1 <0> 0.3988 29 H15 3.6558 -0.3580 0.0282 H 1 <0> 0.3976 30 H16 3.6554 2.9032 0.8937 H 1 <0> 0.3978 31 H17 2.9476 1.6988 -1.4352 H 1 <0> 0.4030 32 H18 0.4243 -0.3651 -0.7652 H 1 <0> 0.4548 @BOND 1 1 10 1 2 1 2 1 3 1 19 1 4 1 20 1 5 2 3 1 6 2 4 1 7 2 18 1 8 4 5 1 9 4 6 1 10 4 17 1 11 6 7 1 12 6 8 1 13 6 16 1 14 8 9 1 15 8 10 1 16 8 14 1 17 10 11 1 18 10 32 1 19 11 12 1 20 11 21 1 21 11 22 1 22 12 13 1 23 12 23 1 24 12 24 1 25 13 25 1 26 14 15 1 27 14 26 1 28 14 27 1 29 15 28 1 30 16 29 1 31 17 30 1 32 18 31 1 @MOLECULE ZINC02005072 31 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.4796 -0.2574 -0.3696 C.3 1 <0> -0.1152 2 C2 -0.0210 0.1621 -0.1766 C.3 1 <0> 0.0289 3 C3 0.1447 1.6299 -0.5755 C.3 1 <0> -0.1737 4 C4 0.3646 -0.0119 1.2699 C.2 1 <0> 0.4814 5 O1 1.2760 -0.7634 1.5716 O.co2 1 <0> -0.6676 6 O2 -0.2349 0.5988 2.1383 O.co2 1 <0> -0.6856 7 O3 0.8211 -0.6520 -0.9952 O.3 1 <0> -0.3020 8 C5 2.1548 -0.3938 -0.9570 C.ar 1 <0> 0.1780 9 C6 2.6576 0.5328 -0.0553 C.ar 1 <0> -0.1563 10 C7 4.0138 0.7931 -0.0181 C.ar 1 <0> -0.0734 11 C8 4.8699 0.1313 -0.8788 C.ar 1 <0> -0.1286 12 C9 4.3712 -0.7924 -1.7788 C.ar 1 <0> -0.0747 13 C10 3.0165 -1.0608 -1.8157 C.ar 1 <0> -0.1710 14 C11 6.3488 0.4175 -0.8364 C.3 1 <0> -0.0538 15 H1 6.6265 1.4018 -0.4594 H 1 <0> 0.1298 16 C12 7.2172 -0.1864 -1.9419 C.3 1 <0> -0.1464 17 C13 7.2856 -0.7502 -0.5204 C.3 1 <0> 0.0011 18 Cl1 8.7647 -0.3927 0.4466 Cl 1 <0> -0.1069 19 Cl2 6.5355 -2.3634 -0.2272 Cl 1 <0> -0.0809 20 H2 -1.7837 -0.0528 -1.3961 H 1 <0> 0.0505 21 H3 -1.5810 -1.3234 -0.1662 H 1 <0> 0.0569 22 H4 -2.1132 0.3052 0.3161 H 1 <0> 0.0786 23 H5 -0.3285 2.2654 0.1730 H 1 <0> 0.0754 24 H6 1.2056 1.8716 -0.6391 H 1 <0> 0.0677 25 H7 -0.3251 1.7982 -1.5445 H 1 <0> 0.0508 26 H8 1.9893 1.0506 0.6168 H 1 <0> 0.1414 27 H9 4.4057 1.5144 0.6837 H 1 <0> 0.1160 28 H10 5.0418 -1.3078 -2.4503 H 1 <0> 0.1173 29 H11 2.6280 -1.7856 -2.5158 H 1 <0> 0.1214 30 H12 6.7188 -0.7908 -2.6998 H 1 <0> 0.1219 31 H13 8.0665 0.4004 -2.2919 H 1 <0> 0.1193 @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 7 1 8 3 23 1 9 3 24 1 10 3 25 1 11 4 5 2 12 4 6 1 13 7 8 1 14 8 13 ar 15 8 9 ar 16 9 10 ar 17 9 26 1 18 10 11 ar 19 10 27 1 20 11 12 ar 21 11 14 1 22 12 13 ar 23 12 28 1 24 13 29 1 25 14 15 1 26 14 17 1 27 14 16 1 28 16 17 1 29 16 30 1 30 16 31 1 31 17 18 1 32 17 19 1 @MOLECULE ZINC03831128 67 71 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -1.5911 2.2185 1.0260 C.3 1 <0> -0.0460 2 C2 -1.1366 0.8203 1.0997 C.1 1 <0> -0.1642 3 C3 -0.7742 -0.2948 1.1585 C.1 1 <0> -0.2118 4 C4 -0.3198 -1.6930 1.2322 C.3 1 <0> 0.2576 5 C5 0.9201 -1.9014 0.3292 C.3 1 <0> -0.1448 6 C6 0.4929 -2.9015 -0.7780 C.3 1 <0> -0.1135 7 C7 -1.0311 -2.7307 -0.8306 C.3 1 <0> -0.0797 8 H1 -1.2952 -1.8113 -1.3532 H 1 <0> 0.0796 9 C8 -1.3918 -2.6271 0.6748 C.3 1 <0> -0.0363 10 C9 -2.8184 -2.1130 0.7593 C.3 1 <0> -0.0949 11 C10 -3.7333 -3.2187 0.2111 C.3 1 <0> -0.0181 12 H2 -4.7482 -2.8315 0.1201 H 1 <0> 0.0987 13 C11 -3.2567 -3.6915 -1.1479 C.2 1 <0> -0.0434 14 C12 -4.1792 -3.8905 -2.0873 C.2 1 <0> -0.1331 15 C13 -5.6413 -3.6381 -1.7975 C.3 1 <0> -0.0804 16 C14 -6.2599 -2.9181 -2.9997 C.3 1 <0> -0.1660 17 C15 -5.9289 -3.6563 -4.2685 C.2 1 <0> 0.3874 18 O1 -6.7517 -3.7057 -5.1606 O.2 1 <0> -0.4716 19 C16 -4.6857 -4.2897 -4.4418 C.2 1 <0> -0.2491 20 C17 -3.8130 -4.3810 -3.4157 C.2 1 <0> 0.0276 21 C18 -2.4436 -4.9914 -3.5880 C.3 1 <0> -0.0955 22 C19 -1.4408 -4.0922 -2.8665 C.3 1 <0> -0.1115 23 C20 -1.7860 -3.9148 -1.4199 C.3 1 <0> -0.0453 24 H3 -1.4760 -4.8234 -0.9036 H 1 <0> 0.0937 25 C21 -3.7314 -4.3828 1.1681 C.ar 1 <0> -0.1136 26 C22 -3.8025 -4.1561 2.5304 C.ar 1 <0> -0.0647 27 C23 -3.8010 -5.2206 3.4102 C.ar 1 <0> -0.1926 28 C24 -3.7280 -6.5203 2.9253 C.ar 1 <0> 0.2121 29 C25 -3.6568 -6.7445 1.5562 C.ar 1 <0> -0.1943 30 C26 -3.6644 -5.6756 0.6818 C.ar 1 <0> -0.0747 31 N1 -3.7259 -7.5992 3.8123 N.pl3 1 <0> -0.6391 32 C27 -3.8006 -7.3609 5.2558 C.3 1 <0> 0.0929 33 C28 -3.6488 -8.9692 3.2991 C.3 1 <0> 0.0931 34 C29 -1.2795 -4.0029 1.3348 C.3 1 <0> -0.1479 35 O2 -0.0137 -2.0421 2.5836 O.3 1 <0> -0.5386 36 H4 -0.8174 2.8735 1.4265 H 1 <0> 0.0813 37 H5 -1.7883 2.4821 -0.0131 H 1 <0> 0.0819 38 H6 -2.5040 2.3350 1.6100 H 1 <0> 0.0821 39 H7 1.2206 -0.9540 -0.1182 H 1 <0> 0.0718 40 H8 1.7417 -2.3175 0.9123 H 1 <0> 0.0805 41 H9 0.9438 -2.6339 -1.7336 H 1 <0> 0.0709 42 H10 0.7568 -3.9215 -0.4985 H 1 <0> 0.0753 43 H11 -3.0751 -1.8993 1.7969 H 1 <0> 0.0745 44 H12 -2.9241 -1.2109 0.1566 H 1 <0> 0.0679 45 H13 -6.1519 -4.5876 -1.6371 H 1 <0> 0.0812 46 H14 -5.7358 -3.0140 -0.9088 H 1 <0> 0.0928 47 H15 -7.3423 -2.8754 -2.8780 H 1 <0> 0.0942 48 H16 -5.8638 -1.9043 -3.0572 H 1 <0> 0.0984 49 H17 -4.4266 -4.7067 -5.4038 H 1 <0> 0.1344 50 H18 -2.4263 -5.9896 -3.1506 H 1 <0> 0.0890 51 H19 -2.1945 -5.0470 -4.6477 H 1 <0> 0.0854 52 H20 -0.4467 -4.5317 -2.9487 H 1 <0> 0.0788 53 H21 -1.4349 -3.1124 -3.3440 H 1 <0> 0.0670 54 H22 -3.8589 -3.1453 2.9068 H 1 <0> 0.1204 55 H23 -3.8562 -5.0428 4.4740 H 1 <0> 0.1200 56 H24 -3.5995 -7.7537 1.1759 H 1 <0> 0.1192 57 H25 -3.6134 -5.8493 -0.3830 H 1 <0> 0.1200 58 H26 -4.8450 -7.3421 5.5674 H 1 <0> 0.0474 59 H27 -3.2784 -8.1591 5.7834 H 1 <0> 0.0654 60 H28 -3.3341 -6.4042 5.4908 H 1 <0> 0.0689 61 H29 -2.6039 -9.2687 3.2183 H 1 <0> 0.0475 62 H30 -4.1680 -9.6425 3.9812 H 1 <0> 0.0654 63 H31 -4.1172 -9.0158 2.3159 H 1 <0> 0.0682 64 H32 -1.7051 -3.9607 2.3374 H 1 <0> 0.0715 65 H33 -1.8231 -4.7368 0.7398 H 1 <0> 0.0832 66 H34 -0.2302 -4.2913 1.3974 H 1 <0> 0.0462 67 H35 0.6749 -1.4946 2.9850 H 1 <0> 0.3768 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 3 6 3 4 1 7 4 9 1 8 4 5 1 9 4 35 1 10 5 6 1 11 5 39 1 12 5 40 1 13 6 7 1 14 6 41 1 15 6 42 1 16 7 8 1 17 7 23 1 18 7 9 1 19 9 10 1 20 9 34 1 21 10 11 1 22 10 43 1 23 10 44 1 24 11 12 1 25 11 13 1 26 11 25 1 27 13 23 1 28 13 14 2 29 14 20 1 30 14 15 1 31 15 16 1 32 15 45 1 33 15 46 1 34 16 17 1 35 16 47 1 36 16 48 1 37 17 18 2 38 17 19 1 39 19 20 2 40 19 49 1 41 20 21 1 42 21 22 1 43 21 50 1 44 21 51 1 45 22 23 1 46 22 52 1 47 22 53 1 48 23 24 1 49 25 30 ar 50 25 26 ar 51 26 27 ar 52 26 54 1 53 27 28 ar 54 27 55 1 55 28 29 ar 56 28 31 1 57 29 30 ar 58 29 56 1 59 30 57 1 60 31 32 1 61 31 33 1 62 32 58 1 63 32 59 1 64 32 60 1 65 33 61 1 66 33 62 1 67 33 63 1 68 34 64 1 69 34 65 1 70 34 66 1 71 35 67 1 @MOLECULE ZINC03831123 75 78 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.1013 0.5417 -2.1138 C.3 1 <0> -0.2101 2 C2 0.2384 0.4663 -0.5919 C.3 1 <0> -0.0899 3 C3 0.4072 1.8771 -0.0245 C.3 1 <0> -0.1580 4 C4 -1.0170 -0.1756 0.0022 C.3 1 <0> -0.0267 5 H1 -1.2396 0.2913 0.9617 H 1 <0> 0.0945 6 C5 -0.7714 -1.6471 0.2108 C.ar 1 <0> -0.0912 7 C6 -0.0125 -2.0260 1.3111 C.ar 1 <0> -0.0834 8 C7 0.2533 -3.3569 1.5552 C.ar 1 <0> -0.1530 9 C8 -0.2395 -4.3248 0.6960 C.ar 1 <0> 0.1106 10 C9 -0.9963 -3.9491 -0.3971 C.ar 1 <0> -0.1558 11 C10 -1.2669 -2.6089 -0.6407 C.ar 1 <0> -0.0371 12 C11 -2.1112 -2.2713 -1.8416 C.3 1 <0> -0.0776 13 C12 -1.9574 -0.7969 -2.2092 C.3 1 <0> -0.2142 14 C13 -2.1922 0.0424 -0.9487 C.3 1 <0> 0.1491 15 C14 -2.2822 1.5224 -1.3259 C.3 1 <0> -0.2150 16 C15 -2.6819 2.3389 -0.0952 C.3 1 <0> -0.0160 17 N1 -2.6725 3.7688 -0.4320 N.4 1 <0> -0.3843 18 C16 -3.7110 4.0426 -1.4342 C.3 1 <0> -0.0581 19 C17 -2.9388 4.5585 0.7776 C.3 1 <0> -0.0113 20 C18 -2.8061 6.0480 0.4538 C.3 1 <0> -0.1423 21 C19 -3.0835 6.8705 1.7137 C.3 1 <0> -0.0317 22 C20 -2.9527 8.3376 1.3947 C.2 1 <0> 0.2640 23 N2 -3.9126 9.2737 1.6249 N.pl3 1 <0> -0.5959 24 H2 -4.7860 9.1173 2.0166 H 1 <0> 0.4236 25 C21 -3.4128 10.4878 1.1981 C.ar 1 <0> 0.0518 26 C22 -3.9114 11.7832 1.1717 C.ar 1 <0> -0.1146 27 C23 -3.1351 12.8034 0.6649 C.ar 1 <0> -0.0901 28 C24 -1.8606 12.5437 0.1812 C.ar 1 <0> -0.1216 29 C25 -1.3535 11.2754 0.1992 C.ar 1 <0> -0.0636 30 C26 -2.1221 10.2254 0.7087 C.ar 1 <0> 0.0429 31 N3 -1.9033 8.8943 0.8640 N.2 1 <0> -0.4826 32 O1 -3.4058 -0.3684 -0.3160 O.3 1 <0> -0.3340 33 C27 -4.5393 -0.2242 -1.0203 C.2 1 <0> 0.4593 34 O2 -4.4956 0.1716 -2.1611 O.2 1 <0> -0.4744 35 C28 -5.8665 -0.5560 -0.3882 C.3 1 <0> 0.0633 36 O3 -6.9147 -0.3225 -1.3310 O.3 1 <0> -0.3702 37 C29 -8.2220 -0.6078 -0.8292 C.3 1 <0> 0.0293 38 F1 0.0190 -5.6308 0.9256 F 1 <0> -0.1339 39 H3 0.7315 1.3446 -2.4961 H 1 <0> 0.0653 40 H4 0.4126 -0.4056 -2.5541 H 1 <0> 0.0794 41 H5 -0.9381 0.7398 -2.3756 H 1 <0> 0.1041 42 H6 1.1103 -0.1353 -0.3350 H 1 <0> 0.0962 43 H7 -0.4042 2.5116 -0.3811 H 1 <0> 0.0360 44 H8 0.3844 1.8359 1.0645 H 1 <0> 0.0672 45 H9 1.3616 2.2890 -0.3526 H 1 <0> 0.0744 46 H10 0.3729 -1.2716 1.9809 H 1 <0> 0.1321 47 H11 0.8438 -3.6433 2.4129 H 1 <0> 0.1394 48 H12 -1.3805 -4.7036 -1.0675 H 1 <0> 0.1366 49 H13 -1.7984 -2.8865 -2.6853 H 1 <0> 0.0880 50 H14 -3.1572 -2.4781 -1.6152 H 1 <0> 0.0741 51 H15 -0.9517 -0.6161 -2.5886 H 1 <0> 0.1471 52 H16 -2.6908 -0.5299 -2.9700 H 1 <0> 0.0992 53 H17 -1.3133 1.8643 -1.6897 H 1 <0> 0.1367 54 H18 -3.0306 1.6533 -2.1075 H 1 <0> 0.1190 55 H19 -3.6823 2.0476 0.2249 H 1 <0> 0.1267 56 H20 -1.9732 2.1510 0.7114 H 1 <0> 0.1384 57 H21 -4.6863 3.7709 -1.0303 H 1 <0> 0.1231 58 H22 -3.7041 5.1036 -1.6841 H 1 <0> 0.1280 59 H23 -3.5134 3.4566 -2.3317 H 1 <0> 0.1277 60 H24 -3.9491 4.3522 1.1311 H 1 <0> 0.1319 61 H25 -2.2208 4.2898 1.5524 H 1 <0> 0.1356 62 H26 -1.7958 6.2543 0.1003 H 1 <0> 0.1043 63 H27 -3.5241 6.3167 -0.3210 H 1 <0> 0.0907 64 H28 -4.0937 6.6642 2.0671 H 1 <0> 0.0934 65 H29 -2.3655 6.6018 2.4885 H 1 <0> 0.1075 66 H30 -4.9029 11.9906 1.5462 H 1 <0> 0.1265 67 H31 -3.5216 13.8117 0.6437 H 1 <0> 0.1360 68 H32 -1.2636 13.3524 -0.2137 H 1 <0> 0.1351 69 H33 -0.3605 11.0844 -0.1800 H 1 <0> 0.1315 70 H34 -5.8743 -1.6039 -0.0884 H 1 <0> 0.0986 71 H35 -6.0192 0.0739 0.4882 H 1 <0> 0.0925 72 H36 -8.9609 -0.4051 -1.6045 H 1 <0> 0.1003 73 H37 -8.2786 -1.6567 -0.5385 H 1 <0> 0.0524 74 H38 -8.4235 0.0210 0.0380 H 1 <0> 0.0487 75 H39 -1.7697 4.0203 -0.8059 H 1 <0> 0.4248 @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 42 1 8 3 43 1 9 3 44 1 10 3 45 1 11 4 5 1 12 4 14 1 13 4 6 1 14 6 11 ar 15 6 7 ar 16 7 8 ar 17 7 46 1 18 8 9 ar 19 8 47 1 20 9 10 ar 21 9 38 1 22 10 11 ar 23 10 48 1 24 11 12 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 32 1 33 15 16 1 34 15 53 1 35 15 54 1 36 16 17 1 37 16 55 1 38 16 56 1 39 17 18 1 40 17 19 1 41 17 75 1 42 18 57 1 43 18 58 1 44 18 59 1 45 19 20 1 46 19 60 1 47 19 61 1 48 20 21 1 49 20 62 1 50 20 63 1 51 21 22 1 52 21 64 1 53 21 65 1 54 22 31 2 55 22 23 1 56 23 24 1 57 23 25 1 58 25 30 ar 59 25 26 ar 60 26 27 ar 61 26 66 1 62 27 28 ar 63 27 67 1 64 28 29 ar 65 28 68 1 66 29 30 ar 67 29 69 1 68 30 31 1 69 32 33 1 70 33 34 2 71 33 35 1 72 35 36 1 73 35 70 1 74 35 71 1 75 36 37 1 76 37 72 1 77 37 73 1 78 37 74 1 @MOLECULE ZINC03938684 74 80 0 0 0 SMALL USER_CHARGES (4,5-dihydroxy-8-methyl-2,7,9-trioxabicyclo[4.4.0]dec-3-yl)oxy-(4-hydroxy-3,5-dimethoxy-phenyl)-BLAHone @ATOM 1 C1 -0.3704 -8.8482 -1.8306 C.3 1 <0> -0.1389 2 C2 0.3922 -7.5499 -1.5590 C.3 1 <0> 0.2387 3 H1 1.4619 -7.7299 -1.6659 H 1 <0> 0.0639 4 O1 0.1191 -7.1099 -0.2278 O.3 1 <0> -0.3803 5 C3 0.7378 -5.8656 0.1226 C.3 1 <0> 0.0713 6 C4 0.2806 -4.8029 -0.8776 C.3 1 <0> 0.0381 7 H2 -0.7967 -4.6630 -0.7890 H 1 <0> 0.0858 8 C5 0.6176 -5.2913 -2.2923 C.3 1 <0> 0.0655 9 H3 1.6970 -5.4079 -2.3891 H 1 <0> 0.0834 10 O2 -0.0179 -6.5523 -2.5009 O.3 1 <0> -0.3659 11 C6 0.1250 -4.2510 -3.2983 C.3 1 <0> 0.1279 12 H4 -0.9570 -4.1468 -3.2174 H 1 <0> 0.0769 13 C7 0.8025 -2.9129 -2.9813 C.3 1 <0> 0.0629 14 H5 1.8791 -3.0074 -3.1229 H 1 <0> 0.0866 15 C8 0.5125 -2.5188 -1.5319 C.3 1 <0> 0.2236 16 H6 -0.5584 -2.3573 -1.4083 H 1 <0> 0.0747 17 O3 0.9410 -3.5602 -0.6484 O.3 1 <0> -0.3829 18 O4 1.2130 -1.3132 -1.2190 O.3 1 <0> -0.3461 19 C9 0.9189 -0.7900 0.0778 C.3 1 <0> 0.1531 20 H7 0.6832 -1.6066 0.7603 H 1 <0> 0.1008 21 C10 -0.2590 0.1647 -0.0079 C.ar 1 <0> -0.1057 22 C11 -1.5242 -0.4245 -0.0546 C.ar 1 <0> -0.0920 23 C12 -2.6275 0.4094 -0.1135 C.ar 1 <0> 0.0373 24 C13 -2.4750 1.8046 -0.1292 C.ar 1 <0> 0.0483 25 C14 -1.2172 2.3814 -0.0934 C.ar 1 <0> -0.0900 26 C15 -0.1090 1.5341 -0.0312 C.ar 1 <0> -0.0410 27 C16 1.2493 2.2128 0.0020 C.3 1 <0> 0.0185 28 H8 1.2652 3.0401 -0.7074 H 1 <0> 0.1125 29 C17 2.2947 1.1873 -0.3840 C.3 1 <0> -0.1494 30 H9 2.1570 0.8589 -1.4142 H 1 <0> 0.1387 31 C18 2.1111 -0.0110 0.6012 C.3 1 <0> -0.1384 32 H10 1.9649 0.3082 1.6331 H 1 <0> 0.1300 33 C19 3.4765 -0.6851 0.3962 C.3 1 <0> 0.0677 34 O5 4.3926 0.4573 0.2686 O.3 1 <0> -0.3452 35 C20 3.7271 1.5623 -0.1421 C.2 1 <0> 0.4967 36 O6 4.2049 2.6623 -0.2887 O.2 1 <0> -0.4413 37 C21 1.5283 2.7263 1.3911 C.ar 1 <0> -0.0211 38 C22 1.0365 2.0459 2.4892 C.ar 1 <0> -0.2269 39 C23 1.2958 2.5120 3.7692 C.ar 1 <0> 0.1422 40 C24 2.0412 3.6715 3.9467 C.ar 1 <0> 0.0438 41 C25 2.5291 4.3558 2.8398 C.ar 1 <0> 0.1471 42 C26 2.2705 3.8797 1.5634 C.ar 1 <0> -0.2070 43 O7 3.2586 5.4911 3.0083 O.3 1 <0> -0.3016 44 C27 3.7275 6.1424 1.8259 C.3 1 <0> 0.0230 45 O8 2.2924 4.1357 5.2011 O.3 1 <0> -0.4720 46 O9 0.8162 1.8388 4.8492 O.3 1 <0> -0.3003 47 C28 0.0582 0.6551 4.5916 C.3 1 <0> 0.0250 48 O10 -3.6995 2.3760 -0.1838 O.3 1 <0> -0.3011 49 C29 -4.6276 1.3371 0.1920 C.3 1 <0> 0.2109 50 O11 -3.9466 0.1149 -0.1612 O.3 1 <0> -0.3025 51 O12 0.2950 -1.9056 -3.8586 O.3 1 <0> -0.5498 52 O13 0.4701 -4.6624 -4.6226 O.3 1 <0> -0.5426 53 H11 -0.1542 -9.1916 -2.8423 H 1 <0> 0.0841 54 H12 -0.0594 -9.6088 -1.1145 H 1 <0> 0.0842 55 H13 -1.4407 -8.6690 -1.7287 H 1 <0> 0.0746 56 H14 1.8220 -5.9692 0.0787 H 1 <0> 0.0715 57 H15 0.4364 -5.5762 1.1294 H 1 <0> 0.1156 58 H16 -1.6384 -1.4984 -0.0453 H 1 <0> 0.1389 59 H17 -1.0969 3.4546 -0.1067 H 1 <0> 0.1473 60 H18 3.7389 -1.2951 1.2606 H 1 <0> 0.1121 61 H19 3.4779 -1.2841 -0.5145 H 1 <0> 0.1036 62 H20 0.4533 1.1476 2.3502 H 1 <0> 0.1362 63 H21 2.6493 4.4109 0.7027 H 1 <0> 0.1431 64 H22 4.3695 5.4619 1.2666 H 1 <0> 0.0641 65 H23 2.8769 6.4298 1.2079 H 1 <0> 0.0572 66 H24 4.2936 7.0321 2.1014 H 1 <0> 0.1036 67 H25 1.6242 4.7503 5.5342 H 1 <0> 0.3829 68 H26 -0.2635 0.2169 5.5364 H 1 <0> 0.1048 69 H27 -0.8162 0.9070 3.9915 H 1 <0> 0.0554 70 H28 0.6761 -0.0615 4.0505 H 1 <0> 0.0556 71 H29 -4.8234 1.3692 1.2638 H 1 <0> 0.0908 72 H30 -5.5565 1.4330 -0.3701 H 1 <0> 0.1356 73 H31 0.6812 -1.0303 -3.7178 H 1 <0> 0.3946 74 H32 0.1867 -4.0466 -5.3121 H 1 <0> 0.3909 @BOND 1 1 2 1 2 1 53 1 3 1 54 1 4 1 55 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 5 6 1 10 5 56 1 11 5 57 1 12 6 7 1 13 6 17 1 14 6 8 1 15 8 9 1 16 8 10 1 17 8 11 1 18 11 12 1 19 11 13 1 20 11 52 1 21 13 14 1 22 13 15 1 23 13 51 1 24 15 16 1 25 15 17 1 26 15 18 1 27 18 19 1 28 19 20 1 29 19 31 1 30 19 21 1 31 21 26 ar 32 21 22 ar 33 22 23 ar 34 22 58 1 35 23 50 1 36 23 24 ar 37 24 25 ar 38 24 48 1 39 25 26 ar 40 25 59 1 41 26 27 1 42 27 28 1 43 27 29 1 44 27 37 1 45 29 30 1 46 29 35 1 47 29 31 1 48 31 32 1 49 31 33 1 50 33 34 1 51 33 60 1 52 33 61 1 53 34 35 1 54 35 36 2 55 37 42 ar 56 37 38 ar 57 38 39 ar 58 38 62 1 59 39 40 ar 60 39 46 1 61 40 41 ar 62 40 45 1 63 41 42 ar 64 41 43 1 65 42 63 1 66 43 44 1 67 44 64 1 68 44 65 1 69 44 66 1 70 45 67 1 71 46 47 1 72 47 68 1 73 47 69 1 74 47 70 1 75 48 49 1 76 49 50 1 77 49 71 1 78 49 72 1 79 51 73 1 80 52 74 1 @MOLECULE ZINC07997568 23 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0047 1.4431 0.3390 C.2 1 <0> -0.1252 2 C2 1.2918 1.8486 0.2269 C.2 1 <0> -0.0647 3 C3 2.0608 0.7305 -0.1060 C.2 1 <0> 0.0535 4 O1 1.2819 -0.3504 -0.2029 O.3 1 <0> -0.1205 5 C4 -0.0014 -0.0057 0.0543 C.2 1 <0> 0.0238 6 C5 -1.0959 -0.8467 0.0520 C.2 1 <0> 0.1660 7 N1 -0.9261 -2.1659 -0.1010 N.2 1 <0> -0.1797 8 N2 0.2630 -2.6658 -0.1162 N.am 1 <0> -0.4665 9 C6 0.9463 -3.2768 -1.2694 C.3 1 <0> 0.0723 10 C7 2.2964 -3.6803 -0.7107 C.2 1 <0> 0.5335 11 O2 3.2018 -4.2248 -1.3052 O.2 1 <0> -0.4464 12 N3 2.2812 -3.3071 0.5842 N.am 1 <0> -0.6698 13 C8 1.1231 -2.7254 0.9165 C.2 1 <0> 0.6956 14 O3 0.8749 -2.3015 2.0269 O.2 1 <0> -0.5255 15 N4 3.5322 0.7422 -0.3216 N.pl3 1 <0> 0.0160 16 O4 4.2064 1.8671 -0.2011 O.2 1 <0> -0.1361 17 O5 4.1609 -0.3723 -0.6331 O.3 1 <0> -0.1531 18 H1 -0.8587 2.0551 0.5893 H 1 <0> 0.1987 19 H2 1.6590 2.8542 0.3699 H 1 <0> 0.1943 20 H3 -2.0892 -0.4406 0.1737 H 1 <0> 0.2249 21 H4 0.3991 -4.1520 -1.6198 H 1 <0> 0.1421 22 H5 1.0655 -2.5505 -2.0734 H 1 <0> 0.1272 23 H6 3.0198 -3.4409 1.1985 H 1 <0> 0.4395 @BOND 1 1 5 2 2 1 2 1 3 1 18 1 4 2 3 2 5 2 19 1 6 3 4 1 7 3 15 1 8 4 5 1 9 5 6 1 10 6 7 2 11 6 20 1 12 7 8 1 13 8 13 am 14 8 9 1 15 9 10 1 16 9 21 1 17 9 22 1 18 10 11 2 19 10 12 am 20 12 13 am 21 12 23 1 22 13 14 2 23 15 16 2 24 15 17 1 @MOLECULE ZINC03831097 62 65 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8330 1.3829 0.6346 C.3 1 <0> -0.1512 2 C2 0.7304 -0.1350 0.5024 C.3 1 <0> -0.0649 3 H1 -0.3224 -0.4220 0.5882 H 1 <0> 0.0924 4 C3 1.2512 -0.5577 -0.8732 C.3 1 <0> -0.1131 5 C4 1.1775 -2.0826 -1.0395 C.3 1 <0> -0.0701 6 H2 0.1351 -2.3925 -1.0130 H 1 <0> 0.0940 7 C5 1.7566 -2.4040 -2.4213 C.3 1 <0> -0.0713 8 H3 2.6376 -1.7696 -2.6222 H 1 <0> 0.0856 9 C6 0.6157 -2.0951 -3.4389 C.3 1 <0> -0.1183 10 C7 -0.1719 -3.4293 -3.4901 C.3 1 <0> -0.1405 11 C8 0.9347 -4.5049 -3.4344 C.3 1 <0> 0.1136 12 C9 2.0932 -3.8781 -2.6592 C.3 1 <0> -0.0201 13 C10 2.5831 -4.6314 -1.4524 C.3 1 <0> -0.1507 14 C11 1.8588 -4.2895 -0.1536 C.3 1 <0> 0.1082 15 H4 2.3547 -4.8084 0.6740 H 1 <0> 0.0570 16 C12 1.9680 -2.7775 0.0576 C.3 1 <0> -0.0475 17 H5 3.0325 -2.4999 -0.0693 H 1 <0> 0.0817 18 C13 1.5268 -2.3688 1.4559 C.3 1 <0> -0.0057 19 C14 1.5489 -0.8592 1.5530 C.2 1 <0> -0.0182 20 C15 2.2249 -0.2153 2.4836 C.2 1 <0> -0.2291 21 C16 3.0227 -0.9499 3.4866 C.2 1 <0> 0.4063 22 O1 3.6262 -0.3478 4.3519 O.2 1 <0> -0.4590 23 C17 3.0615 -2.4177 3.4171 C.2 1 <0> -0.2186 24 C18 2.3697 -3.0474 2.4838 C.2 1 <0> -0.0674 25 C19 0.0819 -2.7987 1.7124 C.3 1 <0> -0.1355 26 O2 0.5003 -4.7105 -0.2218 O.3 1 <0> -0.5405 27 C20 3.2931 -3.8803 -3.6500 C.3 1 <0> -0.1377 28 C21 0.4001 -5.7726 -2.8322 C.2 1 <0> 0.3407 29 O3 -0.5663 -5.7368 -2.1088 O.2 1 <0> -0.3916 30 C22 1.0695 -7.0894 -3.1306 C.3 1 <0> 0.0121 31 O4 0.3817 -8.1391 -2.4471 O.3 1 <0> -0.3391 32 C23 0.8554 -9.3845 -2.6091 C.2 1 <0> 0.4586 33 O5 1.8220 -9.5771 -3.3080 O.2 1 <0> -0.5081 34 C24 0.1817 -10.5426 -1.9191 C.3 1 <0> -0.1469 35 O6 1.3691 -4.7873 -4.7775 O.3 1 <0> -0.5433 36 H6 1.8770 1.6851 0.5512 H 1 <0> 0.0595 37 H7 0.2532 1.8566 -0.1576 H 1 <0> 0.0641 38 H8 0.4422 1.6905 1.6045 H 1 <0> 0.0603 39 H9 0.6422 -0.0834 -1.6469 H 1 <0> 0.0738 40 H10 2.2853 -0.2318 -0.9870 H 1 <0> 0.0661 41 H11 -0.0200 -1.2914 -3.0736 H 1 <0> 0.0759 42 H12 1.0248 -1.8543 -4.4177 H 1 <0> 0.0713 43 H13 -0.8286 -3.5121 -2.6294 H 1 <0> 0.0975 44 H14 -0.7257 -3.5051 -4.4206 H 1 <0> 0.0731 45 H15 2.5818 -5.7048 -1.6120 H 1 <0> 0.0674 46 H16 3.6479 -4.3564 -1.3060 H 1 <0> 0.0793 47 H17 2.2288 0.8646 2.5612 H 1 <0> 0.1383 48 H18 3.6602 -2.9789 4.1200 H 1 <0> 0.1381 49 H19 2.4103 -4.1262 2.4692 H 1 <0> 0.1233 50 H20 0.0033 -3.8820 1.6202 H 1 <0> 0.0861 51 H21 -0.2139 -2.4972 2.7172 H 1 <0> 0.0515 52 H22 -0.5736 -2.3234 0.9827 H 1 <0> 0.0684 53 H23 0.3867 -5.6705 -0.2442 H 1 <0> 0.3744 54 H24 4.1335 -3.3485 -3.2039 H 1 <0> 0.0515 55 H25 3.5859 -4.9082 -3.8638 H 1 <0> 0.0570 56 H26 3.0005 -3.3857 -4.5761 H 1 <0> 0.0712 57 H27 1.0420 -7.2758 -4.2042 H 1 <0> 0.1036 58 H28 2.1057 -7.0546 -2.7942 H 1 <0> 0.1017 59 H29 -0.8545 -10.6099 -2.2503 H 1 <0> 0.1030 60 H30 0.7033 -11.4669 -2.1676 H 1 <0> 0.1044 61 H31 0.2091 -10.3887 -0.8404 H 1 <0> 0.1027 62 H32 0.6735 -5.1385 -5.3501 H 1 <0> 0.3748 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 19 1 7 2 4 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 16 1 13 5 7 1 14 7 8 1 15 7 12 1 16 7 9 1 17 9 10 1 18 9 41 1 19 9 42 1 20 10 11 1 21 10 43 1 22 10 44 1 23 11 12 1 24 11 28 1 25 11 35 1 26 12 13 1 27 12 27 1 28 13 14 1 29 13 45 1 30 13 46 1 31 14 15 1 32 14 16 1 33 14 26 1 34 16 17 1 35 16 18 1 36 18 24 1 37 18 19 1 38 18 25 1 39 19 20 2 40 20 21 1 41 20 47 1 42 21 22 2 43 21 23 1 44 23 24 2 45 23 48 1 46 24 49 1 47 25 50 1 48 25 51 1 49 25 52 1 50 26 53 1 51 27 54 1 52 27 55 1 53 27 56 1 54 28 29 2 55 28 30 1 56 30 31 1 57 30 57 1 58 30 58 1 59 31 32 1 60 32 33 2 61 32 34 1 62 34 59 1 63 34 60 1 64 34 61 1 65 35 62 1 @MOLECULE ZINC03831096 62 65 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6270 1.9080 0.1472 C.3 1 <0> -0.1458 2 C2 0.5501 0.3886 0.0235 C.3 1 <0> -0.0623 3 H1 1.1878 0.0895 -0.8331 H 1 <0> 0.0792 4 C3 -0.8669 -0.0691 -0.2778 C.3 1 <0> -0.1148 5 C4 -1.7670 -0.1105 0.9621 C.3 1 <0> -0.0666 6 H2 -1.9298 0.8966 1.3288 H 1 <0> 0.0933 7 C5 -3.1046 -0.6975 0.4866 C.3 1 <0> -0.0722 8 H3 -2.9224 -1.5041 -0.2431 H 1 <0> 0.0857 9 C6 -3.8698 0.4840 -0.1776 C.3 1 <0> -0.1186 10 C7 -4.6153 1.1311 1.0116 C.3 1 <0> -0.1391 11 C8 -5.0582 -0.0782 1.8681 C.3 1 <0> 0.1128 12 C9 -4.0412 -1.1826 1.5940 C.3 1 <0> -0.0212 13 C10 -3.3620 -1.7943 2.7890 C.3 1 <0> -0.1497 14 C11 -2.0975 -1.0666 3.2368 C.3 1 <0> 0.1087 15 H4 -1.6233 -1.6582 4.0298 H 1 <0> 0.0552 16 C12 -1.1460 -0.9791 2.0450 C.3 1 <0> -0.0474 17 H5 -1.0313 -2.0006 1.6317 H 1 <0> 0.0824 18 C13 0.2314 -0.4832 2.4615 C.3 1 <0> -0.0018 19 C14 1.0953 -0.3111 1.2458 C.2 1 <0> -0.0145 20 C15 2.3504 -0.7526 1.1915 C.2 1 <0> -0.2336 21 C16 2.9454 -1.4797 2.3204 C.2 1 <0> 0.4094 22 O1 4.1246 -1.7787 2.3262 O.2 1 <0> -0.4592 23 C17 2.0690 -1.8510 3.4452 C.2 1 <0> -0.2191 24 C18 0.8285 -1.3976 3.4865 C.2 1 <0> -0.0704 25 C19 0.1291 0.8837 3.1428 C.3 1 <0> -0.1301 26 O2 -2.4297 0.2171 3.7522 O.3 1 <0> -0.5399 27 C20 -4.8636 -2.3485 0.9665 C.3 1 <0> -0.1369 28 C21 -5.1765 0.3142 3.3094 C.2 1 <0> 0.3412 29 O3 -4.5610 1.2647 3.7289 O.2 1 <0> -0.3883 30 C22 -6.0636 -0.4774 4.2354 C.3 1 <0> 0.0123 31 O4 -6.0090 0.0884 5.5465 O.3 1 <0> -0.3389 32 C23 -6.7487 -0.5040 6.4972 C.2 1 <0> 0.4585 33 O5 -7.4202 -1.4710 6.2252 O.2 1 <0> -0.5083 34 C24 -6.7415 0.0368 7.9038 C.3 1 <0> -0.1469 35 O6 -6.3502 -0.5166 1.4012 O.3 1 <0> -0.5440 36 H6 1.6424 2.1997 0.4154 H 1 <0> 0.0586 37 H7 0.3576 2.3642 -0.8054 H 1 <0> 0.0636 38 H8 -0.0639 2.2451 0.9198 H 1 <0> 0.0649 39 H9 -1.3161 0.6085 -1.0126 H 1 <0> 0.0732 40 H10 -0.8408 -1.0713 -0.7237 H 1 <0> 0.0643 41 H11 -3.1734 1.1953 -0.6213 H 1 <0> 0.0754 42 H12 -4.5737 0.1192 -0.9231 H 1 <0> 0.0711 43 H13 -3.9450 1.7706 1.5748 H 1 <0> 0.0961 44 H14 -5.4836 1.6800 0.6614 H 1 <0> 0.0732 45 H15 -4.0400 -1.9091 3.6267 H 1 <0> 0.0674 46 H16 -3.0586 -2.8207 2.5052 H 1 <0> 0.0795 47 H17 2.9332 -0.5731 0.2986 H 1 <0> 0.1352 48 H18 2.4390 -2.4918 4.2310 H 1 <0> 0.1381 49 H19 0.2086 -1.6970 4.3194 H 1 <0> 0.1242 50 H20 -0.3659 0.7728 4.1075 H 1 <0> 0.0794 51 H21 1.1291 1.2909 3.2922 H 1 <0> 0.0502 52 H22 -0.4486 1.5609 2.5137 H 1 <0> 0.0749 53 H23 -2.9152 0.1917 4.5881 H 1 <0> 0.3743 54 H24 -4.1858 -3.1392 0.6449 H 1 <0> 0.0511 55 H25 -5.5573 -2.7441 1.7084 H 1 <0> 0.0572 56 H26 -5.4227 -1.9775 0.1076 H 1 <0> 0.0705 57 H27 -7.0898 -0.4474 3.8692 H 1 <0> 0.1030 58 H28 -5.7207 -1.5114 4.2714 H 1 <0> 0.1012 59 H29 -7.0960 1.0676 7.8985 H 1 <0> 0.1030 60 H30 -7.3964 -0.5695 8.5295 H 1 <0> 0.1043 61 H31 -5.7268 0.0036 8.3006 H 1 <0> 0.1027 62 H32 -7.0453 0.1505 1.4837 H 1 <0> 0.3742 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 2 19 1 7 2 4 1 8 4 5 1 9 4 39 1 10 4 40 1 11 5 6 1 12 5 16 1 13 5 7 1 14 7 8 1 15 7 12 1 16 7 9 1 17 9 10 1 18 9 41 1 19 9 42 1 20 10 11 1 21 10 43 1 22 10 44 1 23 11 12 1 24 11 28 1 25 11 35 1 26 12 13 1 27 12 27 1 28 13 14 1 29 13 45 1 30 13 46 1 31 14 15 1 32 14 16 1 33 14 26 1 34 16 17 1 35 16 18 1 36 18 24 1 37 18 19 1 38 18 25 1 39 19 20 2 40 20 21 1 41 20 47 1 42 21 22 2 43 21 23 1 44 23 24 2 45 23 48 1 46 24 49 1 47 25 50 1 48 25 51 1 49 25 52 1 50 26 53 1 51 27 54 1 52 27 55 1 53 27 56 1 54 28 29 2 55 28 30 1 56 30 31 1 57 30 57 1 58 30 58 1 59 31 32 1 60 32 33 2 61 32 34 1 62 34 59 1 63 34 60 1 64 34 61 1 65 35 62 1 @MOLECULE ZINC03831087 57 60 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2056 1.3274 0.4039 C.3 1 <0> -0.1465 2 C2 0.1968 -0.2023 0.2936 C.3 1 <0> -0.0587 3 H1 -0.8424 -0.5441 0.3141 H 1 <0> 0.0863 4 C3 0.8220 -0.5999 -1.0423 C.3 1 <0> -0.1215 5 C4 2.3160 -0.8230 -0.8676 C.3 1 <0> -0.0648 6 H2 2.7177 0.0557 -0.3221 H 1 <0> 0.0642 7 C5 3.0715 -0.8953 -2.1783 C.3 1 <0> -0.0670 8 H3 4.1329 -0.6124 -2.0070 H 1 <0> 0.0825 9 C6 2.4246 0.0928 -3.1853 C.3 1 <0> -0.1155 10 C7 1.3601 -0.7496 -3.9171 C.3 1 <0> -0.1487 11 C8 1.9377 -2.1811 -3.9651 C.3 1 <0> 0.1106 12 C9 3.0187 -2.2515 -2.8888 C.3 1 <0> -0.0216 13 C10 3.0005 -3.4493 -1.9844 C.3 1 <0> -0.1494 14 C11 2.1934 -3.3139 -0.6960 C.3 1 <0> 0.1194 15 H4 2.4936 -4.1857 -0.0777 H 1 <0> 0.0497 16 C12 2.5783 -2.0329 0.0220 C.3 1 <0> -0.0501 17 H5 3.6811 -2.0642 0.1724 H 1 <0> 0.0822 18 C13 1.9663 -1.8410 1.3834 C.3 1 <0> -0.0010 19 C14 0.9170 -0.7860 1.4756 C.2 1 <0> 0.0019 20 C15 0.5341 -0.3540 2.6940 C.2 1 <0> -0.2512 21 C16 1.2797 -0.8202 3.8835 C.2 1 <0> 0.4088 22 O1 0.7838 -0.8150 5.0014 O.2 1 <0> -0.4602 23 C17 2.6784 -1.2575 3.6624 C.2 1 <0> -0.2217 24 C18 3.0186 -1.7135 2.4517 C.2 1 <0> -0.0776 25 C19 1.2434 -3.1343 1.7594 C.3 1 <0> -0.1535 26 O2 0.8017 -3.4179 -0.9584 O.3 1 <0> -0.5358 27 C20 4.3626 -2.3596 -3.6721 C.3 1 <0> -0.1343 28 C21 0.8379 -3.1875 -3.7990 C.2 1 <0> 0.3329 29 O3 -0.1679 -2.8896 -3.2008 O.2 1 <0> -0.3874 30 C22 0.9882 -4.5705 -4.3786 C.3 1 <0> 0.0254 31 O4 -0.1825 -5.3375 -4.0904 O.3 1 <0> -0.5549 32 O5 2.5497 -2.3817 -5.2546 O.3 1 <0> -0.5473 33 H6 1.2344 1.6871 0.3851 H 1 <0> 0.0571 34 H7 -0.3442 1.7553 -0.4345 H 1 <0> 0.0610 35 H8 -0.2671 1.6270 1.3392 H 1 <0> 0.0577 36 H9 0.3192 -1.4713 -1.4490 H 1 <0> 0.1110 37 H10 0.6510 0.2331 -1.7459 H 1 <0> 0.0648 38 H11 1.9760 0.9421 -2.6763 H 1 <0> 0.0773 39 H12 3.1717 0.4535 -3.8990 H 1 <0> 0.0669 40 H13 0.4157 -0.7370 -3.3847 H 1 <0> 0.0975 41 H14 1.2233 -0.3779 -4.9336 H 1 <0> 0.0715 42 H15 2.6826 -4.3451 -2.5193 H 1 <0> 0.0693 43 H16 4.0503 -3.6526 -1.6845 H 1 <0> 0.0760 44 H17 -0.3218 0.3136 2.8139 H 1 <0> 0.1420 45 H18 3.4107 -1.2014 4.4692 H 1 <0> 0.1426 46 H19 4.0493 -1.9877 2.2310 H 1 <0> 0.1355 47 H20 1.9579 -3.9572 1.7793 H 1 <0> 0.0609 48 H21 0.7892 -3.0236 2.7440 H 1 <0> 0.0517 49 H22 0.4678 -3.3443 1.0229 H 1 <0> 0.0962 50 H23 0.5248 -4.2894 -1.2728 H 1 <0> 0.3739 51 H24 5.1964 -2.3076 -2.9720 H 1 <0> 0.0498 52 H25 4.3960 -3.3086 -4.2072 H 1 <0> 0.0590 53 H26 4.4348 -1.5380 -4.3848 H 1 <0> 0.0658 54 H27 1.1193 -4.4996 -5.4584 H 1 <0> 0.0793 55 H28 1.8586 -5.0565 -3.9380 H 1 <0> 0.0786 56 H29 -0.1555 -6.2409 -4.4344 H 1 <0> 0.3855 57 H30 1.9353 -2.3064 -5.9976 H 1 <0> 0.3738 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 19 1 7 2 4 1 8 4 5 1 9 4 36 1 10 4 37 1 11 5 6 1 12 5 16 1 13 5 7 1 14 7 8 1 15 7 12 1 16 7 9 1 17 9 10 1 18 9 38 1 19 9 39 1 20 10 11 1 21 10 40 1 22 10 41 1 23 11 12 1 24 11 28 1 25 11 32 1 26 12 13 1 27 12 27 1 28 13 14 1 29 13 42 1 30 13 43 1 31 14 15 1 32 14 16 1 33 14 26 1 34 16 17 1 35 16 18 1 36 18 24 1 37 18 19 1 38 18 25 1 39 19 20 2 40 20 21 1 41 20 44 1 42 21 22 2 43 21 23 1 44 23 24 2 45 23 45 1 46 24 46 1 47 25 47 1 48 25 48 1 49 25 49 1 50 26 50 1 51 27 51 1 52 27 52 1 53 27 53 1 54 28 29 2 55 28 30 1 56 30 31 1 57 30 54 1 58 30 55 1 59 31 56 1 60 32 57 1 @MOLECULE ZINC00056653 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1860 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0236 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1851 4 N1 0.7126 -0.4907 1.1921 N.4 1 <0> -0.5047 5 C4 -0.0398 -0.1189 2.3978 C.3 1 <0> -0.0461 6 C5 0.7001 -0.6257 3.6373 C.3 1 <0> 0.1376 7 H1 0.8710 -1.6983 3.5452 H 1 <0> 0.1318 8 C6 -0.1305 -0.3530 4.8648 C.ar 1 <0> -0.1366 9 C7 -0.1412 0.9117 5.4233 C.ar 1 <0> -0.0991 10 C8 -0.9016 1.1669 6.5493 C.ar 1 <0> -0.1234 11 C9 -1.6555 0.1542 7.1203 C.ar 1 <0> 0.1047 12 C10 -1.6451 -1.1185 6.5578 C.ar 1 <0> 0.0901 13 C11 -0.8845 -1.3664 5.4264 C.ar 1 <0> -0.1130 14 O1 -2.3834 -2.1157 7.1146 O.3 1 <0> -0.4824 15 O2 -2.4037 0.4035 8.2282 O.3 1 <0> -0.4834 16 O3 1.9549 0.0485 3.7518 O.3 1 <0> -0.5453 17 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0832 18 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.1072 19 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0796 20 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.1387 21 H6 1.7408 -0.1202 -1.2645 H 1 <0> 0.0826 22 H7 0.7330 -1.5874 -1.2628 H 1 <0> 0.0827 23 H8 0.1910 -0.1364 -2.1398 H 1 <0> 0.1075 24 H9 0.7982 -1.4950 1.1455 H 1 <0> 0.4292 25 H10 -0.1324 0.9660 2.4481 H 1 <0> 0.1385 26 H11 -1.0328 -0.5668 2.3589 H 1 <0> 0.1439 27 H12 0.4460 1.7018 4.9792 H 1 <0> 0.1304 28 H13 -0.9077 2.1555 6.9841 H 1 <0> 0.1435 29 H14 -0.8776 -2.3524 4.9857 H 1 <0> 0.1390 30 H15 -3.2817 -2.1833 6.7632 H 1 <0> 0.3947 31 H16 -3.3050 0.6967 8.0364 H 1 <0> 0.3972 32 H17 1.8791 1.0087 3.8375 H 1 <0> 0.3889 33 H18 1.6317 -0.0761 1.2281 H 1 <0> 0.4305 @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 33 1 14 5 6 1 15 5 25 1 16 5 26 1 17 6 7 1 18 6 8 1 19 6 16 1 20 8 13 ar 21 8 9 ar 22 9 10 ar 23 9 27 1 24 10 11 ar 25 10 28 1 26 11 12 ar 27 11 15 1 28 12 13 ar 29 12 14 1 30 13 29 1 31 14 30 1 32 15 31 1 33 16 32 1 @MOLECULE ZINC00056652 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1867 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> -0.1847 4 N1 0.7126 -0.4907 1.1921 N.4 1 <0> -0.5036 5 C4 -0.0398 -0.1189 2.3978 C.3 1 <0> -0.0470 6 C5 0.7001 -0.6257 3.6373 C.3 1 <0> 0.1381 7 H1 1.6931 -0.1778 3.6761 H 1 <0> 0.1328 8 C6 -0.0717 -0.2443 4.8741 C.ar 1 <0> -0.1371 9 C7 -1.0976 -1.0545 5.3242 C.ar 1 <0> -0.0979 10 C8 -1.8086 -0.7090 6.4582 C.ar 1 <0> -0.1233 11 C9 -1.4934 0.4515 7.1468 C.ar 1 <0> 0.1046 12 C10 -0.4606 1.2667 6.6941 C.ar 1 <0> 0.0899 13 C11 0.2513 0.9121 5.5594 C.ar 1 <0> -0.1137 14 O1 -0.1475 2.4066 7.3664 O.3 1 <0> -0.4846 15 O2 -2.1922 0.7931 8.2624 O.3 1 <0> -0.4850 16 O3 0.8214 -2.0480 3.5713 O.3 1 <0> -0.5470 17 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0830 18 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.1073 19 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0808 20 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.1384 21 H6 1.7408 -0.1202 -1.2645 H 1 <0> 0.0824 22 H7 0.7330 -1.5874 -1.2628 H 1 <0> 0.0825 23 H8 0.1910 -0.1364 -2.1398 H 1 <0> 0.1075 24 H9 0.7982 -1.4950 1.1455 H 1 <0> 0.4316 25 H10 -0.1324 0.9660 2.4481 H 1 <0> 0.1461 26 H11 -1.0328 -0.5668 2.3589 H 1 <0> 0.1375 27 H12 -1.3442 -1.9592 4.7884 H 1 <0> 0.1307 28 H13 -2.6100 -1.3433 6.8073 H 1 <0> 0.1434 29 H14 1.0558 1.5412 5.2081 H 1 <0> 0.1386 30 H15 0.5171 2.2853 8.0583 H 1 <0> 0.3970 31 H16 -1.8205 0.4407 9.0826 H 1 <0> 0.3989 32 H17 -0.0252 -2.5137 3.5341 H 1 <0> 0.3888 33 H18 1.6317 -0.0761 1.2281 H 1 <0> 0.4270 @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 33 1 14 5 6 1 15 5 25 1 16 5 26 1 17 6 7 1 18 6 8 1 19 6 16 1 20 8 13 ar 21 8 9 ar 22 9 10 ar 23 9 27 1 24 10 11 ar 25 10 28 1 26 11 12 ar 27 11 15 1 28 12 13 ar 29 12 14 1 30 13 29 1 31 14 30 1 32 15 31 1 33 16 32 1 @MOLECULE ZINC00056651 47 49 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.1666 0.9115 -2.7285 C.3 1 <0> -0.1835 2 C2 0.5062 -0.4267 -2.3911 C.3 1 <0> -0.0270 3 N1 1.0642 -0.9452 -1.1350 N.4 1 <0> -0.3752 4 C3 0.6710 -0.0670 -0.0251 C.3 1 <0> -0.0493 5 C4 1.3831 -0.5116 1.2540 C.3 1 <0> -0.1755 6 C5 0.5503 -2.3000 -0.8933 C.3 1 <0> -0.0010 7 H1 0.6745 -2.5532 0.1596 H 1 <0> 0.1431 8 C6 1.3252 -3.3004 -1.7533 C.3 1 <0> -0.1782 9 C7 -0.9342 -2.3552 -1.2593 C.3 1 <0> 0.0981 10 N2 -1.7069 -1.5824 -0.2836 N.pl3 1 <0> -0.5884 11 C8 -1.7847 -2.0387 1.0366 C.ar 1 <0> 0.1667 12 C9 -1.8783 -3.3957 1.3033 C.ar 1 <0> -0.1429 13 C10 -1.9567 -3.8394 2.6119 C.ar 1 <0> -0.0749 14 C11 -1.9425 -2.9379 3.6590 C.ar 1 <0> -0.1193 15 C12 -1.8491 -1.5794 3.4040 C.ar 1 <0> -0.0539 16 C13 -1.7704 -1.1314 2.0992 C.ar 1 <0> -0.1520 17 S1 -1.6508 0.5938 1.7422 S.3 1 <0> 0.0153 18 C14 -2.4017 0.7016 0.1476 C.ar 1 <0> -0.1603 19 C15 -2.3413 -0.4060 -0.6971 C.ar 1 <0> 0.1614 20 C16 -2.9232 -0.3294 -1.9528 C.ar 1 <0> -0.1525 21 C17 -3.5509 0.8370 -2.3540 C.ar 1 <0> -0.0723 22 C18 -3.6027 1.9301 -1.5104 C.ar 1 <0> -0.1192 23 C19 -3.0339 1.8610 -0.2590 C.ar 1 <0> -0.0506 24 H2 0.9764 1.6233 -1.9252 H 1 <0> 0.0797 25 H3 2.2414 0.7683 -2.8402 H 1 <0> 0.0811 26 H4 0.7525 1.2963 -3.6605 H 1 <0> 0.1056 27 H5 -0.5686 -0.2835 -2.2794 H 1 <0> 0.1274 28 H6 0.6964 -1.1385 -3.1943 H 1 <0> 0.1299 29 H7 0.9504 0.9605 -0.2581 H 1 <0> 0.1263 30 H8 -0.4077 -0.1261 0.1203 H 1 <0> 0.1564 31 H9 1.1698 0.1974 2.0539 H 1 <0> 0.1057 32 H10 1.0287 -1.5014 1.5419 H 1 <0> 0.0735 33 H11 2.4581 -0.5477 1.0776 H 1 <0> 0.0750 34 H12 1.2719 -2.9983 -2.7992 H 1 <0> 0.0822 35 H13 2.3672 -3.3231 -1.4343 H 1 <0> 0.0886 36 H14 0.8885 -4.2926 -1.6390 H 1 <0> 0.1078 37 H15 -1.0791 -1.9331 -2.2538 H 1 <0> 0.1132 38 H16 -1.2721 -3.3915 -1.2517 H 1 <0> 0.1161 39 H17 -1.8905 -4.1064 0.4902 H 1 <0> 0.1322 40 H18 -2.0297 -4.8974 2.8160 H 1 <0> 0.1379 41 H19 -2.0048 -3.2927 4.6771 H 1 <0> 0.1396 42 H20 -1.8381 -0.8736 4.2214 H 1 <0> 0.1408 43 H21 -2.8865 -1.1794 -2.6180 H 1 <0> 0.1339 44 H22 -4.0030 0.8934 -3.3333 H 1 <0> 0.1394 45 H23 -4.0949 2.8363 -1.8312 H 1 <0> 0.1411 46 H24 -3.0748 2.7160 0.3995 H 1 <0> 0.1417 47 H25 2.0707 -0.9741 -1.2007 H 1 <0> 0.4165 @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 6 1 10 3 47 1 11 4 5 1 12 4 29 1 13 4 30 1 14 5 31 1 15 5 32 1 16 5 33 1 17 6 7 1 18 6 8 1 19 6 9 1 20 8 34 1 21 8 35 1 22 8 36 1 23 9 10 1 24 9 37 1 25 9 38 1 26 10 19 1 27 10 11 1 28 11 16 ar 29 11 12 ar 30 12 13 ar 31 12 39 1 32 13 14 ar 33 13 40 1 34 14 15 ar 35 14 41 1 36 15 16 ar 37 15 42 1 38 16 17 1 39 17 18 1 40 18 23 ar 41 18 19 ar 42 19 20 ar 43 20 21 ar 44 20 43 1 45 21 22 ar 46 21 44 1 47 22 23 ar 48 22 45 1 49 23 46 1 @MOLECULE ZINC00056648 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2914 2.0792 1.3551 C.3 1 <0> -0.1524 2 C2 0.2456 0.6120 0.9236 C.3 1 <0> 0.0577 3 O1 0.8407 -0.2013 1.9369 O.3 1 <0> -0.3457 4 C3 0.8804 -1.5239 1.7114 C.2 1 <0> 0.4343 5 O2 0.4250 -1.9762 0.6877 O.2 1 <0> -0.4806 6 C4 1.4929 -2.4447 2.7351 C.3 1 <0> 0.1279 7 C5 2.9584 -2.0627 2.9526 C.3 1 <0> -0.1380 8 C6 0.7313 -2.3176 4.0559 C.3 1 <0> -0.1954 9 O3 1.4164 -3.7934 2.2689 O.3 1 <0> -0.2794 10 C7 0.1750 -4.2991 2.0441 C.ar 1 <0> 0.1382 11 C8 -0.9382 -3.4773 2.1437 C.ar 1 <0> -0.1779 12 C9 -2.1991 -3.9931 1.9150 C.ar 1 <0> -0.0739 13 C10 -2.3522 -5.3286 1.5871 C.ar 1 <0> -0.0679 14 C11 -1.2432 -6.1500 1.4877 C.ar 1 <0> -0.0723 15 C12 0.0199 -5.6363 1.7093 C.ar 1 <0> -0.1341 16 Cl1 -3.9379 -5.9746 1.3006 Cl 1 <0> -0.0693 17 H1 1.3280 2.3825 1.5022 H 1 <0> 0.0684 18 H2 -0.1625 2.6995 0.5823 H 1 <0> 0.0821 19 H3 -0.2587 2.2008 2.2882 H 1 <0> 0.0680 20 H4 -0.7909 0.3087 0.7765 H 1 <0> 0.0693 21 H5 0.7957 0.4903 -0.0095 H 1 <0> 0.0703 22 H6 3.0225 -1.0097 3.2267 H 1 <0> 0.0949 23 H7 3.3780 -2.6726 3.7526 H 1 <0> 0.0878 24 H8 3.5188 -2.2336 2.0334 H 1 <0> 0.0754 25 H9 -0.2500 -2.7815 3.9556 H 1 <0> 0.0839 26 H10 1.2902 -2.8173 4.8471 H 1 <0> 0.0895 27 H11 0.6110 -1.2636 4.3060 H 1 <0> 0.0904 28 H12 -0.8191 -2.4350 2.4003 H 1 <0> 0.1293 29 H13 -3.0660 -3.3536 1.9924 H 1 <0> 0.1349 30 H14 -1.3647 -7.1922 1.2321 H 1 <0> 0.1422 31 H15 0.8857 -6.2766 1.6269 H 1 <0> 0.1424 @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 4 5 2 10 4 6 1 11 6 7 1 12 6 8 1 13 6 9 1 14 7 22 1 15 7 23 1 16 7 24 1 17 8 25 1 18 8 26 1 19 8 27 1 20 9 10 1 21 10 15 ar 22 10 11 ar 23 11 12 ar 24 11 28 1 25 12 13 ar 26 12 29 1 27 13 14 ar 28 13 16 1 29 14 15 ar 30 14 30 1 31 15 31 1 @MOLECULE ZINC17747847 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.7801 -3.0117 -1.9278 C.3 1 <0> -0.1494 2 C2 0.9111 -2.3157 -0.8784 C.3 1 <0> -0.1234 3 C3 -0.5436 -2.7596 -1.0449 C.3 1 <0> -0.1285 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.0622 5 H1 -1.0094 -2.2595 0.9980 H 1 <0> 0.0794 6 C5 -1.4171 -0.5558 -0.2558 C.3 1 <0> -0.1547 7 C6 -2.8429 -2.6000 -0.0805 C.3 1 <0> -0.1317 8 C7 -3.4228 -2.1879 -1.4197 C.2 1 <0> 0.4980 9 O1 -2.8335 -2.5510 -2.5715 O.3 1 <0> -0.5794 10 N1 -4.5146 -1.4684 -1.4182 N.2 1 <0> -0.6056 11 C8 -5.1276 -1.0896 -0.2924 C.2 1 <0> 0.5588 12 N2 -4.7105 -1.3917 0.9435 N.am 1 <0> -0.6583 13 C9 -3.5974 -2.1303 1.1497 C.2 1 <0> 0.5387 14 O2 -3.2185 -2.4055 2.2681 O.2 1 <0> -0.5008 15 S1 -6.5502 -0.1489 -0.4417 S.2 1 <0> -0.6735 16 C10 -2.7780 -4.1281 -0.0396 C.3 1 <0> -0.0693 17 C11 -4.1729 -4.6925 -0.1215 C.2 1 <0> -0.1693 18 C12 -4.4736 -5.5631 -1.0530 C.2 1 <0> -0.1705 19 H2 2.8164 -2.6955 -1.8091 H 1 <0> 0.0478 20 H3 1.7126 -4.0917 -1.7970 H 1 <0> 0.0512 21 H4 1.4304 -2.7438 -2.9248 H 1 <0> 0.0555 22 H5 1.2608 -2.5835 0.1187 H 1 <0> 0.0542 23 H6 0.9786 -1.2356 -1.0091 H 1 <0> 0.0601 24 H7 -0.8933 -2.4917 -2.0420 H 1 <0> 0.1029 25 H8 -0.6111 -3.8396 -0.9142 H 1 <0> 0.0640 26 H9 -2.1197 -0.0721 0.4228 H 1 <0> 0.0441 27 H10 -0.4171 -0.1553 -0.0894 H 1 <0> 0.0639 28 H11 -1.7178 -0.3659 -1.2862 H 1 <0> 0.0664 29 H12 -5.2178 -1.0741 1.7068 H 1 <0> 0.4156 30 H13 -2.1897 -4.4895 -0.8831 H 1 <0> 0.0981 31 H14 -2.3111 -4.4471 0.8922 H 1 <0> 0.0825 32 H15 -4.9247 -4.3792 0.5878 H 1 <0> 0.0989 33 H16 -5.4733 -5.9676 -1.1117 H 1 <0> 0.0964 34 H17 -3.7218 -5.8763 -1.7623 H 1 <0> 0.1001 @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 6 1 13 4 7 1 14 6 26 1 15 6 27 1 16 6 28 1 17 7 8 1 18 7 16 1 19 7 13 1 20 8 9 1 21 8 10 2 22 10 11 1 23 11 12 1 24 11 15 2 25 12 13 am 26 12 29 1 27 13 14 2 28 16 17 1 29 16 30 1 30 16 31 1 31 17 18 2 32 17 32 1 33 18 33 1 34 18 34 1 @MOLECULE ZINC00056647 41 43 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.3066 -0.1092 -1.0556 C.3 1 <0> -0.1822 2 C2 0.4256 0.0595 0.1839 C.3 1 <0> -0.0007 3 H1 0.9006 -0.4264 1.0361 H 1 <0> 0.1392 4 C3 -0.9410 -0.5795 -0.0710 C.3 1 <0> 0.1071 5 N1 -0.7796 -2.0254 -0.2428 N.pl3 1 <0> -0.5708 6 C4 -0.6741 -2.5487 -1.5360 C.ar 1 <0> 0.1728 7 C5 -1.4268 -2.0146 -2.5702 C.ar 1 <0> -0.1464 8 C6 -1.3184 -2.5387 -3.8465 C.ar 1 <0> -0.0800 9 C7 -0.4631 -3.5939 -4.0998 C.ar 1 <0> -0.1207 10 C8 0.2941 -4.1353 -3.0737 C.ar 1 <0> -0.0564 11 C9 0.1895 -3.6155 -1.7977 C.ar 1 <0> -0.1449 12 S1 1.1410 -4.2843 -0.4691 S.3 1 <0> 0.0158 13 C10 0.1207 -3.9475 0.9322 C.ar 1 <0> -0.1423 14 C11 -0.7296 -2.8433 0.8913 C.ar 1 <0> 0.1702 15 C12 -1.5307 -2.5676 1.9884 C.ar 1 <0> -0.1489 16 C13 -1.4773 -3.3824 3.1058 C.ar 1 <0> -0.0807 17 C14 -0.6290 -4.4727 3.1373 C.ar 1 <0> -0.1208 18 C15 0.1650 -4.7585 2.0500 C.ar 1 <0> -0.0564 19 N2 0.2516 1.4898 0.4700 N.4 1 <0> -0.3819 20 C16 -0.5699 1.6514 1.6770 C.3 1 <0> -0.0536 21 C17 1.5659 2.1094 0.6856 C.3 1 <0> -0.0510 22 H2 2.2802 0.3460 -0.8741 H 1 <0> 0.0852 23 H3 1.4356 -1.1705 -1.2679 H 1 <0> 0.1078 24 H4 0.8315 0.3766 -1.9079 H 1 <0> 0.0809 25 H5 -1.5968 -0.3855 0.7778 H 1 <0> 0.0996 26 H6 -1.3789 -0.1531 -0.9734 H 1 <0> 0.1051 27 H7 -2.0979 -1.1901 -2.3799 H 1 <0> 0.1277 28 H8 -1.9065 -2.1202 -4.6499 H 1 <0> 0.1353 29 H9 -0.3851 -3.9973 -5.0986 H 1 <0> 0.1378 30 H10 0.9628 -4.9603 -3.2701 H 1 <0> 0.1396 31 H11 -2.1960 -1.7170 1.9713 H 1 <0> 0.1266 32 H12 -2.1026 -3.1645 3.9590 H 1 <0> 0.1349 33 H13 -0.5938 -5.1036 4.0132 H 1 <0> 0.1378 34 H14 0.8278 -5.6107 2.0759 H 1 <0> 0.1390 35 H15 -0.1429 1.0623 2.4887 H 1 <0> 0.1234 36 H16 -0.5918 2.7028 1.9636 H 1 <0> 0.1288 37 H17 -1.5847 1.3088 1.4744 H 1 <0> 0.1225 38 H18 2.1755 1.9896 -0.2100 H 1 <0> 0.1263 39 H19 1.4369 3.1708 0.8979 H 1 <0> 0.1270 40 H20 2.0607 1.6278 1.5290 H 1 <0> 0.1223 41 H21 -0.2064 1.9357 -0.3107 H 1 <0> 0.4248 @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 19 1 8 4 5 1 9 4 25 1 10 4 26 1 11 5 14 1 12 5 6 1 13 6 11 ar 14 6 7 ar 15 7 8 ar 16 7 27 1 17 8 9 ar 18 8 28 1 19 9 10 ar 20 9 29 1 21 10 11 ar 22 10 30 1 23 11 12 1 24 12 13 1 25 13 18 ar 26 13 14 ar 27 14 15 ar 28 15 16 ar 29 15 31 1 30 16 17 ar 31 16 32 1 32 17 18 ar 33 17 33 1 34 18 34 1 35 19 20 1 36 19 21 1 37 19 41 1 38 20 35 1 39 20 36 1 40 20 37 1 41 21 38 1 42 21 39 1 43 21 40 1 @MOLECULE ZINC03831070 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1211 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0303 3 C3 0.9183 -0.5578 -1.1267 C.3 1 <0> 0.0316 4 H1 1.7655 0.1146 -1.2616 H 1 <0> 0.0687 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> 0.1072 7 H2 1.1313 -3.1348 0.9800 H 1 <0> 0.1544 8 S1 0.9226 -0.6800 1.4567 S.3 1 <0> -0.3033 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> 0.1376 11 C6 2.7129 -2.1678 -1.0358 C.2 1 <0> 0.4956 12 O1 3.3561 -2.3252 -2.0520 O.2 1 <0> -0.4355 13 N2 3.7428 -0.9941 0.9027 N.am 1 <0> -0.6838 14 C7 5.0446 -1.0426 1.2482 C.2 1 <0> 0.5930 15 O2 5.6586 -2.0888 1.1601 O.2 1 <0> -0.5244 16 C8 5.7235 0.1709 1.7324 C.ar 1 <0> -0.1968 17 C9 5.7419 0.4710 3.1023 C.ar 1 <0> 0.2043 18 C10 6.3841 1.6153 3.5470 C.ar 1 <0> -0.2503 19 C11 7.0051 2.4598 2.6458 C.ar 1 <0> -0.0215 20 C12 6.9927 2.1739 1.2933 C.ar 1 <0> -0.2488 21 C13 6.3614 1.0319 0.8275 C.ar 1 <0> 0.2035 22 O3 6.3558 0.7504 -0.4995 O.3 1 <0> -0.3023 23 C14 7.0257 1.6728 -1.3612 C.3 1 <0> 0.0267 24 O4 5.1328 -0.3560 3.9886 O.3 1 <0> -0.3033 25 C15 5.1925 0.0138 5.3676 C.3 1 <0> 0.0276 26 C16 0.1332 -0.6267 -2.4112 C.2 1 <0> 0.5145 27 O5 0.1177 0.3290 -3.1682 O.co2 1 <0> -0.6865 28 O6 -0.4864 -1.6381 -2.6935 O.co2 1 <0> -0.6581 29 C17 -1.4126 -0.5802 -0.0861 C.3 1 <0> -0.1227 30 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0634 31 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0871 32 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0652 33 H7 3.2531 -0.1597 0.9729 H 1 <0> 0.4137 34 H8 6.3992 1.8484 4.6014 H 1 <0> 0.1359 35 H9 7.5034 3.3498 3.0010 H 1 <0> 0.1323 36 H10 7.4804 2.8408 0.5978 H 1 <0> 0.1368 37 H11 6.9458 1.3299 -2.3928 H 1 <0> 0.1060 38 H12 6.5654 2.6565 -1.2686 H 1 <0> 0.0610 39 H13 8.0768 1.7355 -1.0796 H 1 <0> 0.0592 40 H14 4.6680 -0.7307 5.9664 H 1 <0> 0.1035 41 H15 6.2340 0.0671 5.6847 H 1 <0> 0.0582 42 H16 4.7211 0.9872 5.5035 H 1 <0> 0.0599 43 H17 -1.8843 -0.2455 -1.0100 H 1 <0> 0.0782 44 H18 -1.3627 -1.6690 -0.0774 H 1 <0> 0.0697 45 H19 -1.9986 -0.2365 0.7662 H 1 <0> 0.0572 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 3 1 7 2 29 1 8 3 4 1 9 3 5 1 10 3 26 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 33 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 34 1 30 19 20 ar 31 19 35 1 32 20 21 ar 33 20 36 1 34 21 22 1 35 22 23 1 36 23 37 1 37 23 38 1 38 23 39 1 39 24 25 1 40 25 40 1 41 25 41 1 42 25 42 1 43 26 27 2 44 26 28 1 45 29 43 1 46 29 44 1 47 29 45 1 @MOLECULE ZINC00056646 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1852 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0239 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1868 4 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.5024 5 C4 -1.3591 -1.9758 -0.1163 C.3 1 <0> -0.0454 6 C5 -2.7945 -2.5054 -0.1054 C.3 1 <0> 0.0867 7 H1 -3.3047 -2.1538 0.7914 H 1 <0> 0.1341 8 C6 -2.7738 -4.0352 -0.1138 C.3 1 <0> 0.0295 9 O1 -4.1082 -4.5304 0.0137 O.3 1 <0> -0.2971 10 C7 -4.2671 -5.8798 0.0235 C.ar 1 <0> 0.1684 11 C8 -3.1678 -6.7103 -0.0810 C.ar 1 <0> -0.2422 12 C9 -3.3278 -8.0885 -0.0707 C.ar 1 <0> -0.0618 13 C10 -4.5803 -8.6507 0.0429 C.ar 1 <0> -0.1565 14 C11 -5.7029 -7.8349 0.1494 C.ar 1 <0> 0.1321 15 C12 -5.5453 -6.4381 0.1453 C.ar 1 <0> -0.1321 16 C13 -6.8920 -5.8771 0.2779 C.2 1 <0> -0.1885 17 C14 -7.7423 -6.9125 0.3564 C.2 1 <0> 0.0493 18 N2 -7.0501 -8.0912 0.2728 N.pl3 1 <0> -0.5917 19 H2 -7.4485 -8.9750 0.3061 H 1 <0> 0.4219 20 O2 -3.4857 -2.0320 -1.2631 O.3 1 <0> -0.5429 21 H3 1.0039 1.9031 0.0027 H 1 <0> 0.1080 22 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0830 23 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0827 24 H6 0.5123 -0.3556 -0.8948 H 1 <0> 0.1393 25 H7 0.2319 -0.1594 2.1383 H 1 <0> 0.0834 26 H8 0.7568 -1.6008 1.2356 H 1 <0> 0.0805 27 H9 1.7647 -0.1336 1.2338 H 1 <0> 0.1077 28 H10 -1.8225 -0.2564 0.8803 H 1 <0> 0.4282 29 H11 -0.8769 -2.2525 -1.0538 H 1 <0> 0.1400 30 H12 -0.8062 -2.4075 0.7180 H 1 <0> 0.1468 31 H13 -2.3435 -4.3876 -1.0513 H 1 <0> 0.0770 32 H14 -2.1714 -4.3950 0.7203 H 1 <0> 0.0812 33 H15 -2.1794 -6.2847 -0.1714 H 1 <0> 0.1238 34 H16 -2.4610 -8.7275 -0.1530 H 1 <0> 0.1313 35 H17 -4.6912 -9.7250 0.0489 H 1 <0> 0.1261 36 H18 -7.1514 -4.8291 0.3075 H 1 <0> 0.1484 37 H19 -8.8140 -6.8286 0.4605 H 1 <0> 0.1757 38 H20 -3.0863 -2.3073 -2.0996 H 1 <0> 0.3901 39 H21 -1.8879 -0.1129 -0.7598 H 1 <0> 0.4336 @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 39 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 8 1 19 6 20 1 20 8 9 1 21 8 31 1 22 8 32 1 23 9 10 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 33 1 28 12 13 ar 29 12 34 1 30 13 14 ar 31 13 35 1 32 14 18 1 33 14 15 ar 34 15 16 1 35 16 17 2 36 16 36 1 37 17 18 1 38 17 37 1 39 18 19 1 40 20 38 1 @MOLECULE ZINC00056645 39 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1852 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0237 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1864 4 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.5019 5 C4 -1.3591 -1.9758 -0.1163 C.3 1 <0> -0.0457 6 C5 -2.7945 -2.5054 -0.1054 C.3 1 <0> 0.0864 7 H1 -3.3474 -2.0736 -0.9397 H 1 <0> 0.1352 8 C6 -2.7769 -4.0294 -0.2395 C.3 1 <0> 0.0296 9 O1 -4.1170 -4.5137 -0.3464 O.3 1 <0> -0.2971 10 C7 -4.2793 -5.8568 -0.4731 C.ar 1 <0> 0.1684 11 C8 -3.1787 -6.6919 -0.4886 C.ar 1 <0> -0.2422 12 C9 -3.3422 -8.0637 -0.6174 C.ar 1 <0> -0.0618 13 C10 -4.5995 -8.6149 -0.7320 C.ar 1 <0> -0.1564 14 C11 -5.7235 -7.7942 -0.7190 C.ar 1 <0> 0.1320 15 C12 -5.5633 -6.4043 -0.5830 C.ar 1 <0> -0.1321 16 C13 -6.9136 -5.8364 -0.5977 C.2 1 <0> -0.1885 17 C14 -7.7690 -6.8622 -0.7292 C.2 1 <0> 0.0493 18 N2 -7.0752 -8.0399 -0.8117 N.pl3 1 <0> -0.5917 19 H2 -7.4766 -8.9175 -0.9103 H 1 <0> 0.4219 20 O2 -3.4268 -2.1426 1.1237 O.3 1 <0> -0.5433 21 H3 1.0039 1.9031 0.0027 H 1 <0> 0.1080 22 H4 -0.5459 1.8868 -0.8726 H 1 <0> 0.0830 23 H5 -0.5289 1.8773 0.9072 H 1 <0> 0.0828 24 H6 0.5123 -0.3556 -0.8948 H 1 <0> 0.1398 25 H7 0.2319 -0.1594 2.1383 H 1 <0> 0.0832 26 H8 0.7568 -1.6008 1.2356 H 1 <0> 0.0799 27 H9 1.7647 -0.1336 1.2338 H 1 <0> 0.1077 28 H10 -1.8225 -0.2564 0.8803 H 1 <0> 0.4311 29 H11 -0.8769 -2.2525 -1.0538 H 1 <0> 0.1466 30 H12 -0.8062 -2.4075 0.7180 H 1 <0> 0.1403 31 H13 -2.2171 -4.3091 -1.1320 H 1 <0> 0.0816 32 H14 -2.3018 -4.4659 0.6390 H 1 <0> 0.0765 33 H15 -2.1864 -6.2749 -0.4005 H 1 <0> 0.1238 34 H16 -2.4743 -8.7063 -0.6282 H 1 <0> 0.1313 35 H17 -4.7130 -9.6842 -0.8324 H 1 <0> 0.1261 36 H18 -7.1717 -4.7908 -0.5174 H 1 <0> 0.1484 37 H19 -8.8443 -6.7714 -0.7728 H 1 <0> 0.1757 38 H20 -2.9873 -2.4932 1.9105 H 1 <0> 0.3894 39 H21 -1.8879 -0.1129 -0.7598 H 1 <0> 0.4306 @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 39 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 8 1 19 6 20 1 20 8 9 1 21 8 31 1 22 8 32 1 23 9 10 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 33 1 28 12 13 ar 29 12 34 1 30 13 14 ar 31 13 35 1 32 14 18 1 33 14 15 ar 34 15 16 1 35 16 17 2 36 16 36 1 37 17 18 1 38 17 37 1 39 18 19 1 40 20 38 1 @MOLECULE ZINC03831069 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6449 0.7790 0.3828 C.3 1 <0> -0.1141 2 C2 -0.0865 -0.6086 0.0606 C.3 1 <0> 0.0153 3 C3 0.9248 -0.5601 -1.1249 C.3 1 <0> 0.0184 4 H1 1.5144 0.3544 -1.0600 H 1 <0> 0.1019 5 N1 1.8178 -1.7187 -1.0692 N.am 1 <0> -0.5071 6 C4 2.1938 -2.1684 0.2783 C.3 1 <0> 0.1144 7 H2 3.2538 -2.1311 0.5297 H 1 <0> 0.1481 8 S1 1.0737 -1.1985 1.3746 S.3 1 <0> -0.3210 9 C5 1.6404 -3.5386 -0.0863 C.3 1 <0> 0.0798 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> 0.4859 12 O1 0.9237 -3.3727 -2.4656 O.2 1 <0> -0.3900 13 N2 2.6480 -4.6020 -0.1005 N.am 1 <0> -0.6946 14 C7 2.2786 -5.8831 0.0968 C.2 1 <0> 0.5917 15 O2 1.1087 -6.1563 0.2867 O.2 1 <0> -0.5206 16 C8 3.2912 -6.9518 0.0825 C.ar 1 <0> -0.1969 17 C9 3.9343 -7.3313 1.2697 C.ar 1 <0> 0.2016 18 C10 4.8853 -8.3385 1.2450 C.ar 1 <0> -0.2511 19 C11 5.2010 -8.9689 0.0558 C.ar 1 <0> -0.0224 20 C12 4.5735 -8.6024 -1.1203 C.ar 1 <0> -0.2494 21 C13 3.6153 -7.6017 -1.1173 C.ar 1 <0> 0.2042 22 O3 2.9966 -7.2481 -2.2717 O.3 1 <0> -0.2989 23 C14 3.3778 -7.9536 -3.4545 C.3 1 <0> 0.0272 24 O4 3.6267 -6.7140 2.4379 O.3 1 <0> -0.3043 25 C15 4.3221 -7.1532 3.6065 C.3 1 <0> 0.0272 26 C16 0.1684 -0.5757 -2.4282 C.2 1 <0> 0.4980 27 O5 -0.7646 0.1901 -2.6008 O.co2 1 <0> -0.6823 28 O6 0.4893 -1.3540 -3.3100 O.co2 1 <0> -0.6419 29 C17 -1.2089 -1.6166 -0.1947 C.3 1 <0> -0.1375 30 H4 0.1778 1.4864 0.4871 H 1 <0> 0.0615 31 H5 -1.3021 1.1025 -0.4243 H 1 <0> 0.0961 32 H6 -1.2081 0.7365 1.3150 H 1 <0> 0.0563 33 H7 3.5810 -4.3842 -0.2520 H 1 <0> 0.4050 34 H8 5.3820 -8.6321 2.1579 H 1 <0> 0.1354 35 H9 5.9435 -9.7531 0.0454 H 1 <0> 0.1318 36 H10 4.8281 -9.1008 -2.0439 H 1 <0> 0.1364 37 H11 2.8090 -7.5739 -4.3032 H 1 <0> 0.1068 38 H12 4.4427 -7.8087 -3.6367 H 1 <0> 0.0595 39 H13 3.1725 -9.0163 -3.3257 H 1 <0> 0.0587 40 H14 3.9825 -6.5792 4.4686 H 1 <0> 0.1039 41 H15 4.1211 -8.2116 3.7727 H 1 <0> 0.0588 42 H16 5.3931 -7.0039 3.4696 H 1 <0> 0.0592 43 H17 -1.8050 -1.2886 -1.0463 H 1 <0> 0.0910 44 H18 -0.7774 -2.5945 -0.4083 H 1 <0> 0.0477 45 H19 -1.8439 -1.6847 0.6886 H 1 <0> 0.0639 @BOND 1 1 2 1 2 1 30 1 3 1 31 1 4 1 32 1 5 2 8 1 6 2 3 1 7 2 29 1 8 3 4 1 9 3 5 1 10 3 26 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 33 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 34 1 30 19 20 ar 31 19 35 1 32 20 21 ar 33 20 36 1 34 21 22 1 35 22 23 1 36 23 37 1 37 23 38 1 38 23 39 1 39 24 25 1 40 25 40 1 41 25 41 1 42 25 42 1 43 26 27 2 44 26 28 1 45 29 43 1 46 29 44 1 47 29 45 1 @MOLECULE ZINC00056643 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0474 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.3866 3 C2 0.6815 -0.4760 -1.2105 C.3 1 <0> -0.0024 4 C3 0.6339 -2.0045 -1.2642 C.3 1 <0> -0.1468 5 C4 1.3359 -2.5754 -0.0287 C.3 1 <0> 0.0815 6 C5 0.6658 -2.0178 1.2303 C.3 1 <0> -0.1743 7 C6 0.7122 -0.4888 1.1916 C.3 1 <0> -0.0034 8 O1 1.2304 -4.0005 -0.0350 O.3 1 <0> -0.3515 9 C7 2.3254 -4.6672 0.5963 C.3 1 <0> 0.1808 10 C8 2.0219 -4.8560 2.0603 C.ar 1 <0> -0.1176 11 C9 0.7487 -5.2152 2.4616 C.ar 1 <0> -0.0935 12 C10 0.4704 -5.3884 3.8045 C.ar 1 <0> -0.1209 13 C11 1.4653 -5.2029 4.7461 C.ar 1 <0> -0.1107 14 C12 2.7387 -4.8446 4.3448 C.ar 1 <0> -0.1173 15 C13 3.0181 -4.6756 3.0016 C.ar 1 <0> -0.1111 16 C14 2.5352 -6.0120 -0.0507 C.ar 1 <0> -0.0942 17 C15 1.4502 -6.7347 -0.5102 C.ar 1 <0> -0.0910 18 C16 1.6426 -7.9683 -1.1037 C.ar 1 <0> -0.1207 19 C17 2.9202 -8.4788 -1.2381 C.ar 1 <0> -0.1097 20 C18 4.0053 -7.7556 -0.7794 C.ar 1 <0> -0.1169 21 C19 3.8132 -6.5202 -0.1898 C.ar 1 <0> -0.1079 22 H1 1.0047 1.8421 0.0024 H 1 <0> 0.1219 23 H2 -0.5450 1.8259 -0.8730 H 1 <0> 0.1250 24 H3 -0.5280 1.8163 0.9069 H 1 <0> 0.1245 25 H4 0.1827 -0.0663 -2.0888 H 1 <0> 0.1371 26 H5 1.7201 -0.1456 -1.1964 H 1 <0> 0.1299 27 H6 -0.4044 -2.3361 -1.2786 H 1 <0> 0.0982 28 H7 1.1404 -2.3531 -2.1643 H 1 <0> 0.1193 29 H8 2.3869 -2.2866 -0.0407 H 1 <0> 0.0784 30 H9 -0.3718 -2.3496 1.2677 H 1 <0> 0.0974 31 H10 1.1951 -2.3758 2.1133 H 1 <0> 0.1157 32 H11 1.7502 -0.1581 1.1545 H 1 <0> 0.1288 33 H12 0.2361 -0.0886 2.0867 H 1 <0> 0.1338 34 H13 3.2283 -4.0665 0.4870 H 1 <0> 0.0802 35 H14 -0.0286 -5.3601 1.7259 H 1 <0> 0.1239 36 H15 -0.5245 -5.6682 4.1180 H 1 <0> 0.1246 37 H16 1.2476 -5.3375 5.7953 H 1 <0> 0.1254 38 H17 3.5159 -4.6994 5.0805 H 1 <0> 0.1261 39 H18 4.0139 -4.3994 2.6877 H 1 <0> 0.1213 40 H19 0.4520 -6.3359 -0.4053 H 1 <0> 0.1240 41 H20 0.7949 -8.5333 -1.4621 H 1 <0> 0.1254 42 H21 3.0705 -9.4429 -1.7012 H 1 <0> 0.1262 43 H22 5.0034 -8.1547 -0.8841 H 1 <0> 0.1271 44 H23 4.6613 -5.9535 0.1653 H 1 <0> 0.1211 45 H24 -0.9449 -0.3523 0.0117 H 1 <0> 0.4262 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 7 1 6 2 3 1 7 2 45 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 8 1 16 5 29 1 17 6 7 1 18 6 30 1 19 6 31 1 20 7 32 1 21 7 33 1 22 8 9 1 23 9 10 1 24 9 16 1 25 9 34 1 26 10 15 ar 27 10 11 ar 28 11 12 ar 29 11 35 1 30 12 13 ar 31 12 36 1 32 13 14 ar 33 13 37 1 34 14 15 ar 35 14 38 1 36 15 39 1 37 16 21 ar 38 16 17 ar 39 17 18 ar 40 17 40 1 41 18 19 ar 42 18 41 1 43 19 20 ar 44 19 42 1 45 20 21 ar 46 20 43 1 47 21 44 1 @MOLECULE ZINC13298720 34 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.7808 -2.2401 2.1485 C.3 1 <0> -0.1494 2 C2 0.8700 -1.8238 0.9918 C.3 1 <0> -0.1237 3 C3 -0.5018 -2.4798 1.1612 C.3 1 <0> -0.1289 4 C4 -1.4126 -2.0635 0.0045 C.3 1 <0> -0.0620 5 H1 -0.9298 -2.3040 -0.9427 H 1 <0> 0.0792 6 C5 -1.6724 -0.5574 0.0765 C.3 1 <0> -0.1570 7 C6 -2.7411 -2.8156 0.1052 C.3 1 <0> -0.1314 8 C7 -3.4532 -2.3497 1.3604 C.2 1 <0> 0.4948 9 O1 -2.8783 -2.4705 2.5689 O.3 1 <0> -0.5797 10 N1 -4.6443 -1.8263 1.2294 N.2 1 <0> -0.6081 11 C8 -5.2463 -1.6902 0.0438 C.2 1 <0> 0.5595 12 N2 -4.7179 -2.0631 -1.1286 N.am 1 <0> -0.6567 13 C9 -3.4913 -2.6263 -1.2004 C.2 1 <0> 0.5407 14 O2 -3.0112 -2.9646 -2.2611 O.2 1 <0> -0.5004 15 S1 -6.8071 -0.9870 0.0227 S.2 1 <0> -0.6720 16 C10 -2.4304 -4.3058 0.2594 C.3 1 <0> -0.0707 17 C11 -3.7194 -5.0797 0.3619 C.2 1 <0> -0.1608 18 C12 -3.9571 -6.0687 -0.4637 C.2 1 <0> -0.1888 19 H2 2.7581 -1.7728 2.0278 H 1 <0> 0.0478 20 H3 1.3390 -1.9199 3.0921 H 1 <0> 0.0556 21 H4 1.8941 -3.3242 2.1497 H 1 <0> 0.0514 22 H5 0.7567 -0.7397 0.9906 H 1 <0> 0.0606 23 H6 1.3118 -2.1440 0.0481 H 1 <0> 0.0542 24 H7 -0.3885 -3.5639 1.1624 H 1 <0> 0.0644 25 H8 -0.9436 -2.1596 2.1048 H 1 <0> 0.1030 26 H9 -0.7216 -0.0244 0.0777 H 1 <0> 0.0660 27 H10 -2.2610 -0.2486 -0.7873 H 1 <0> 0.0453 28 H11 -2.2196 -0.3264 0.9904 H 1 <0> 0.0655 29 H12 -5.2262 -1.9265 -1.9434 H 1 <0> 0.4157 30 H13 -1.8673 -4.6511 -0.6077 H 1 <0> 0.0787 31 H14 -1.8399 -4.4623 1.1621 H 1 <0> 0.1032 32 H15 -4.4473 -4.8190 1.1159 H 1 <0> 0.1103 33 H16 -4.8809 -6.6233 -0.3902 H 1 <0> 0.0972 34 H17 -3.2292 -6.3294 -1.2177 H 1 <0> 0.0963 @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 6 1 13 4 7 1 14 6 26 1 15 6 27 1 16 6 28 1 17 7 8 1 18 7 16 1 19 7 13 1 20 8 9 1 21 8 10 2 22 10 11 1 23 11 12 1 24 11 15 2 25 12 13 am 26 12 29 1 27 13 14 2 28 16 17 1 29 16 30 1 30 16 31 1 31 17 18 2 32 17 32 1 33 18 33 1 34 18 34 1 @MOLECULE ZINC03831068 51 54 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1548 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1301 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.1474 4 H1 0.2444 -0.0644 -2.1377 H 1 <0> 0.1056 5 C4 0.6303 -2.0233 -1.3286 C.3 1 <0> 0.0610 6 O1 1.1463 -2.5875 -0.1213 O.3 1 <0> -0.5713 7 N1 2.1249 -0.0911 -1.2094 N.am 1 <0> -0.7022 8 C5 2.8241 0.0515 -2.3527 C.2 1 <0> 0.5306 9 O2 2.2887 -0.1566 -3.4209 O.2 1 <0> -0.5299 10 C6 4.2711 0.4696 -2.3039 C.3 1 <0> -0.1002 11 H2 4.8464 -0.2619 -1.7365 H 1 <0> 0.1364 12 C7 4.8280 0.5736 -3.7286 C.3 1 <0> 0.0111 13 N2 6.2090 1.0561 -3.6535 N.4 1 <0> -0.3789 14 C8 6.2787 2.4226 -3.1541 C.3 1 <0> 0.0706 15 H3 6.0061 3.0763 -3.9826 H 1 <0> 0.1405 16 C9 7.7296 2.7579 -2.7805 C.3 1 <0> -0.0399 17 C10 7.7828 4.1262 -2.1535 C.2 1 <0> -0.2011 18 C11 8.7120 5.0674 -2.0245 C.2 1 <0> 0.0971 19 N3 8.2042 6.1527 -1.3273 N.pl3 1 <0> -0.5869 20 H4 8.7037 6.9564 -1.1142 H 1 <0> 0.4250 21 C12 6.9046 5.9314 -0.9842 C.ar 1 <0> 0.1109 22 C13 6.6002 4.6656 -1.4926 C.ar 1 <0> -0.1239 23 C14 5.3502 4.0200 -1.3920 C.ar 1 <0> -0.0325 24 C15 4.3750 4.7144 -0.7128 C.ar 1 <0> -0.0995 25 C16 4.6611 5.9736 -0.1898 C.ar 1 <0> -0.0999 26 C17 5.8928 6.6078 -0.3040 C.ar 1 <0> -0.0953 27 C18 5.3048 2.6957 -2.0395 C.2 1 <0> -0.0561 28 C19 4.3875 1.8228 -1.6539 C.2 1 <0> -0.1382 29 C20 6.8072 1.0055 -4.9942 C.3 1 <0> -0.0506 30 H5 1.0039 1.9031 0.0027 H 1 <0> 0.0500 31 H6 -0.5459 1.8868 -0.8726 H 1 <0> 0.0566 32 H7 -0.5289 1.8773 0.9072 H 1 <0> 0.0629 33 H8 0.5293 -0.3651 0.8851 H 1 <0> 0.0803 34 H9 -1.0205 -0.3814 0.0098 H 1 <0> 0.0837 35 H10 -0.4106 -2.3218 -1.4533 H 1 <0> 0.0615 36 H11 1.2150 -2.3814 -2.1759 H 1 <0> 0.0505 37 H12 1.1218 -3.5538 -0.0969 H 1 <0> 0.3851 38 H13 2.5531 0.0754 -0.3551 H 1 <0> 0.4071 39 H14 4.8083 -0.4080 -4.2021 H 1 <0> 0.1487 40 H15 4.2261 1.2745 -4.3069 H 1 <0> 0.1427 41 H16 8.1024 2.0186 -2.0716 H 1 <0> 0.0940 42 H17 8.3481 2.7451 -3.6779 H 1 <0> 0.1005 43 H18 9.7193 4.9967 -2.4077 H 1 <0> 0.1765 44 H19 3.3924 4.2847 -0.5855 H 1 <0> 0.1283 45 H20 3.8741 6.4912 0.3386 H 1 <0> 0.1319 46 H21 6.0599 7.5876 0.1186 H 1 <0> 0.1378 47 H22 3.7156 2.0825 -0.8492 H 1 <0> 0.1471 48 H23 6.2335 1.6375 -5.6721 H 1 <0> 0.1262 49 H24 7.8357 1.3633 -4.9470 H 1 <0> 0.1291 50 H25 6.7962 -0.0218 -5.3585 H 1 <0> 0.1315 51 H26 6.7346 0.4539 -3.0376 H 1 <0> 0.4231 @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 5 1 10 3 7 1 11 5 6 1 12 5 35 1 13 5 36 1 14 6 37 1 15 7 8 am 16 7 38 1 17 8 9 2 18 8 10 1 19 10 11 1 20 10 28 1 21 10 12 1 22 12 13 1 23 12 39 1 24 12 40 1 25 13 14 1 26 13 29 1 27 13 51 1 28 14 15 1 29 14 27 1 30 14 16 1 31 16 17 1 32 16 41 1 33 16 42 1 34 17 22 1 35 17 18 2 36 18 19 1 37 18 43 1 38 19 20 1 39 19 21 1 40 21 26 ar 41 21 22 ar 42 22 23 ar 43 23 24 ar 44 23 27 1 45 24 25 ar 46 24 44 1 47 25 26 ar 48 25 45 1 49 26 46 1 50 27 28 2 51 28 47 1 52 29 48 1 53 29 49 1 54 29 50 1 @MOLECULE ZINC03938704 69 73 0 0 0 SMALL USER_CHARGES 10-(4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl)oxy-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-9,10-dihydro-7H-tetracene-5,12-dione @ATOM 1 C1 1.2567 3.4625 -5.4043 C.3 1 <0> -0.1579 2 C2 0.4415 2.6871 -4.3675 C.3 1 <0> 0.0602 3 H1 0.0377 1.7836 -4.8244 H 1 <0> 0.0907 4 C3 1.3433 2.3049 -3.1909 C.3 1 <0> 0.0580 5 H2 1.7797 3.2055 -2.7589 H 1 <0> 0.0893 6 C4 0.5070 1.5820 -2.1305 C.3 1 <0> 0.0406 7 H3 0.1123 0.6552 -2.5469 H 1 <0> 0.1598 8 C5 -0.6516 2.4888 -1.7044 C.3 1 <0> -0.1590 9 C6 -1.4764 2.8639 -2.9384 C.3 1 <0> 0.2452 10 H4 -2.2772 3.5437 -2.6476 H 1 <0> 0.1254 11 O1 -0.6322 3.5044 -3.8972 O.3 1 <0> -0.3723 12 O2 -2.0391 1.6826 -3.5128 O.3 1 <0> -0.3630 13 C7 -3.0578 1.9362 -4.4824 C.3 1 <0> 0.1467 14 H5 -3.5166 2.9033 -4.2766 H 1 <0> 0.0837 15 C8 -2.4315 1.9635 -5.8748 C.3 1 <0> -0.1238 16 C9 -3.5611 2.0187 -6.9102 C.3 1 <0> 0.1050 17 C10 -4.2823 0.6728 -6.9057 C.3 1 <0> -0.1048 18 C11 -4.6723 0.2831 -5.5030 C.ar 1 <0> -0.0387 19 C12 -4.1081 0.8590 -4.3926 C.ar 1 <0> -0.0883 20 C13 -4.5048 0.4516 -3.1120 C.ar 1 <0> 0.1760 21 C14 -5.4738 -0.5364 -2.9515 C.ar 1 <0> -0.1330 22 C15 -6.0549 -1.1267 -4.0919 C.ar 1 <0> -0.1263 23 C16 -5.6491 -0.7110 -5.3587 C.ar 1 <0> 0.1593 24 O3 -6.2040 -1.2735 -6.4609 O.3 1 <0> -0.4684 25 C17 -7.0801 -2.1733 -3.9394 C.2 1 <0> 0.4338 26 O4 -7.5810 -2.6834 -4.9228 O.2 1 <0> -0.4027 27 C18 -7.4997 -2.6008 -2.5884 C.ar 1 <0> -0.0827 28 C19 -8.4682 -3.5873 -2.4341 C.ar 1 <0> -0.1037 29 C20 -8.8590 -3.9834 -1.1655 C.ar 1 <0> -0.0525 30 C21 -8.2949 -3.4069 -0.0457 C.ar 1 <0> -0.1899 31 C22 -7.3240 -2.4189 -0.1767 C.ar 1 <0> 0.1795 32 C23 -6.9195 -2.0092 -1.4510 C.ar 1 <0> -0.1646 33 C24 -5.8919 -0.9636 -1.6046 C.2 1 <0> 0.4371 34 O5 -5.3901 -0.4538 -0.6210 O.2 1 <0> -0.4026 35 O6 -6.7728 -1.8553 0.9266 O.3 1 <0> -0.2855 36 C25 -7.2355 -2.3243 2.1946 C.3 1 <0> 0.0182 37 O7 -3.9408 1.0241 -2.0195 O.3 1 <0> -0.4661 38 C26 -4.5294 3.1150 -6.5472 C.2 1 <0> 0.3167 39 O8 -5.5187 2.8582 -5.9041 O.2 1 <0> -0.3975 40 C27 -4.2631 4.5316 -6.9869 C.3 1 <0> 0.0414 41 O9 -5.3160 5.3798 -6.5243 O.3 1 <0> -0.5566 42 O10 -3.0151 2.2683 -8.2070 O.3 1 <0> -0.5346 43 O11 2.3849 1.4403 -3.6486 O.3 1 <0> -0.5637 44 H6 2.0763 2.8393 -5.7622 H 1 <0> 0.0796 45 H7 0.6145 3.7345 -6.2420 H 1 <0> 0.0833 46 H8 1.6602 4.3662 -4.9474 H 1 <0> 0.0719 47 H9 -1.2838 1.9608 -0.9904 H 1 <0> 0.1243 48 H10 -0.2555 3.3931 -1.2424 H 1 <0> 0.1125 49 H11 -1.7976 2.8445 -5.9753 H 1 <0> 0.0994 50 H12 -1.8367 1.0629 -6.0277 H 1 <0> 0.0988 51 H13 -3.6225 -0.0896 -7.3200 H 1 <0> 0.1088 52 H14 -5.1790 0.7437 -7.5213 H 1 <0> 0.1032 53 H15 -5.7350 -2.0559 -6.7817 H 1 <0> 0.4002 54 H16 -8.9160 -4.0446 -3.3040 H 1 <0> 0.1476 55 H17 -9.6118 -4.7495 -1.0519 H 1 <0> 0.1446 56 H18 -8.6087 -3.7245 0.9378 H 1 <0> 0.1449 57 H19 -8.3075 -2.1457 2.2790 H 1 <0> 0.0616 58 H20 -7.0373 -3.3926 2.2813 H 1 <0> 0.0608 59 H21 -6.7148 -1.7923 2.9908 H 1 <0> 0.1072 60 H22 -4.3626 1.8504 -1.7465 H 1 <0> 0.3908 61 H23 -3.3928 4.8414 -6.6040 H 1 <0> 0.0739 62 H24 -4.2160 4.5715 -8.0752 H 1 <0> 0.0865 63 H25 -5.2101 6.3087 -6.7714 H 1 <0> 0.3911 64 H26 -3.6756 2.2985 -8.9126 H 1 <0> 0.3920 65 H27 0.8175 0.8008 -0.2512 H 1 <0> 0.4409 66 H28 2.1581 0.7406 -1.2336 H 1 <0> 0.4457 67 H29 2.9550 1.8342 -4.3231 H 1 <0> 0.4077 68 N1 1.3539 1.3017 -0.9577 N.4 1 <0> -0.6408 69 H30 1.6847 2.1888 -0.5605 H 1 <0> 0.4350 @BOND 1 1 2 1 2 1 44 1 3 1 45 1 4 1 46 1 5 2 3 1 6 2 11 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 43 1 11 6 7 1 12 6 8 1 13 6 68 1 14 8 9 1 15 8 47 1 16 8 48 1 17 9 10 1 18 9 11 1 19 9 12 1 20 12 13 1 21 13 14 1 22 13 19 1 23 13 15 1 24 15 16 1 25 15 49 1 26 15 50 1 27 16 17 1 28 16 38 1 29 16 42 1 30 17 18 1 31 17 51 1 32 17 52 1 33 18 23 ar 34 18 19 ar 35 19 20 ar 36 20 21 ar 37 20 37 1 38 21 33 1 39 21 22 ar 40 22 23 ar 41 22 25 1 42 23 24 1 43 24 53 1 44 25 26 2 45 25 27 1 46 27 32 ar 47 27 28 ar 48 28 29 ar 49 28 54 1 50 29 30 ar 51 29 55 1 52 30 31 ar 53 30 56 1 54 31 32 ar 55 31 35 1 56 32 33 1 57 33 34 2 58 35 36 1 59 36 57 1 60 36 58 1 61 36 59 1 62 37 60 1 63 38 39 2 64 38 40 1 65 40 41 1 66 40 61 1 67 40 62 1 68 41 63 1 69 42 64 1 70 43 67 1 71 65 68 1 72 66 68 1 73 68 69 1 @MOLECULE ZINC03831051 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0441 1.7102 -0.8814 C.3 1 <0> -0.1735 2 C2 -0.0857 0.2133 -0.5678 C.3 1 <0> 0.0558 3 H1 0.3181 0.0397 0.4297 H 1 <0> 0.1075 4 C3 0.7533 -0.5469 -1.5970 C.3 1 <0> -0.0028 5 N1 0.8440 -1.9602 -1.2070 N.4 1 <0> -0.2723 6 C4 -0.4922 -2.5686 -1.2564 C.3 1 <0> -0.0488 7 C5 1.7385 -2.6673 -2.1332 C.3 1 <0> -0.0453 8 C6 1.3765 -2.0582 0.1586 C.3 1 <0> -0.0560 9 O1 -1.4374 -0.2472 -0.6214 O.3 1 <0> -0.3566 10 C7 -2.1441 -0.1964 0.5187 C.2 1 <0> 0.4582 11 O2 -1.6320 0.2252 1.5286 O.2 1 <0> -0.4920 12 C8 -3.5762 -0.6650 0.5390 C.3 1 <0> -0.1528 13 H2 0.9870 2.0615 -0.8405 H 1 <0> 0.0873 14 H3 -0.4478 1.8839 -1.8789 H 1 <0> 0.0804 15 H4 -0.6418 2.2518 -0.1482 H 1 <0> 0.0824 16 H5 0.2830 -0.4699 -2.5773 H 1 <0> 0.1427 17 H6 1.7539 -0.1166 -1.6393 H 1 <0> 0.1486 18 H7 -0.9549 -2.3516 -2.2191 H 1 <0> 0.1260 19 H8 -0.4049 -3.6478 -1.1302 H 1 <0> 0.1202 20 H9 -1.1082 -2.1579 -0.4564 H 1 <0> 0.1209 21 H10 2.7300 -2.2159 -2.0966 H 1 <0> 0.1228 22 H11 1.8059 -3.7160 -1.8439 H 1 <0> 0.1245 23 H12 1.3434 -2.5946 -3.1465 H 1 <0> 0.1237 24 H13 0.7128 -1.5335 0.8459 H 1 <0> 0.1184 25 H14 1.4439 -3.1069 0.4480 H 1 <0> 0.1274 26 H15 2.3680 -1.6068 0.1952 H 1 <0> 0.1262 27 H16 -3.8606 -1.0075 -0.4560 H 1 <0> 0.0963 28 H17 -3.6800 -1.4855 1.2490 H 1 <0> 0.1138 29 H18 -4.2240 0.1589 0.8385 H 1 <0> 0.1169 @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 9 1 8 4 5 1 9 4 16 1 10 4 17 1 11 5 6 1 12 5 7 1 13 5 8 1 14 6 18 1 15 6 19 1 16 6 20 1 17 7 21 1 18 7 22 1 19 7 23 1 20 8 24 1 21 8 25 1 22 8 26 1 23 9 10 1 24 10 11 2 25 10 12 1 26 12 27 1 27 12 28 1 28 12 29 1 @MOLECULE ZINC03831050 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3928 1.6474 0.1249 C.3 1 <0> -0.1734 2 C2 -0.2100 0.1289 0.0830 C.3 1 <0> 0.0559 3 H1 0.2528 -0.2070 1.0110 H 1 <0> 0.1076 4 C3 -1.5740 -0.5447 -0.0797 C.3 1 <0> -0.0025 5 N1 -1.4134 -2.0025 0.0048 N.4 1 <0> -0.2723 6 C4 -0.7209 -2.3473 1.2536 C.3 1 <0> -0.0557 7 C5 -2.7354 -2.6427 -0.0149 C.3 1 <0> -0.0453 8 C6 -0.6233 -2.4752 -1.1399 C.3 1 <0> -0.0476 9 O1 0.6281 -0.2197 -1.0206 O.3 1 <0> -0.3570 10 C7 1.9494 -0.2717 -0.7899 C.2 1 <0> 0.4581 11 O2 2.3802 -0.0291 0.3126 O.2 1 <0> -0.4920 12 C8 2.8956 -0.6324 -1.9060 C.3 1 <0> -0.1528 13 H2 0.5790 2.1273 0.2408 H 1 <0> 0.0824 14 H3 -0.8556 1.9833 -0.8031 H 1 <0> 0.0803 15 H4 -1.0321 1.9133 0.9667 H 1 <0> 0.0873 16 H5 -2.2430 -0.2065 0.7116 H 1 <0> 0.1484 17 H6 -1.9960 -0.2813 -1.0495 H 1 <0> 0.1425 18 H7 -1.3071 -1.9965 2.1029 H 1 <0> 0.1261 19 H8 -0.6017 -3.4289 1.3163 H 1 <0> 0.1274 20 H9 0.2600 -1.8722 1.2682 H 1 <0> 0.1179 21 H10 -3.2492 -2.3869 -0.9415 H 1 <0> 0.1238 22 H11 -2.6162 -3.7244 0.0478 H 1 <0> 0.1246 23 H12 -3.3216 -2.2920 0.8345 H 1 <0> 0.1227 24 H13 0.4164 -2.1734 -1.0131 H 1 <0> 0.1208 25 H14 -0.6817 -3.5621 -1.1976 H 1 <0> 0.1201 26 H15 -1.0184 -2.0408 -2.0582 H 1 <0> 0.1260 27 H16 2.3282 -0.8156 -2.8184 H 1 <0> 0.0962 28 H17 3.5933 0.1887 -2.0706 H 1 <0> 0.1169 29 H18 3.4498 -1.5314 -1.6361 H 1 <0> 0.1137 @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 9 1 8 4 5 1 9 4 16 1 10 4 17 1 11 5 6 1 12 5 7 1 13 5 8 1 14 6 18 1 15 6 19 1 16 6 20 1 17 7 21 1 18 7 22 1 19 7 23 1 20 8 24 1 21 8 25 1 22 8 26 1 23 9 10 1 24 10 11 2 25 10 12 1 26 12 27 1 27 12 28 1 28 12 29 1 @MOLECULE ZINC00001349 34 35 0 0 0 SMALL USER_CHARGES 4-ethoxy-2-methyl-5-morpholino-pyridazin-3-one @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1637 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0739 3 O1 -1.3386 -0.4987 0.0122 O.3 1 <0> -0.2791 4 C3 -1.4985 -1.8498 0.0064 C.2 1 <0> 0.1279 5 C4 -0.3963 -2.6886 -0.0086 C.2 1 <0> -0.0344 6 C5 -0.5894 -4.0843 -0.0143 C.2 1 <0> 0.0881 7 N1 -1.7933 -4.5855 -0.0051 N.2 1 <0> -0.2347 8 N2 -2.9205 -3.7576 0.0101 N.am 1 <0> -0.4055 9 C6 -2.7855 -2.4167 0.0215 C.2 1 <0> 0.5085 10 O2 -3.7740 -1.6988 0.0403 O.2 1 <0> -0.5103 11 C7 -4.2590 -4.3530 0.0206 C.3 1 <0> 0.1005 12 N3 0.8870 -2.1589 -0.0175 N.pl3 1 <0> -0.4897 13 C8 1.5951 -2.5143 -1.2559 C.3 1 <0> 0.0121 14 C9 2.9802 -1.8621 -1.2506 C.3 1 <0> 0.0636 15 O3 3.6923 -2.2767 -0.0817 O.3 1 <0> -0.3793 16 C10 3.0314 -1.9459 1.1427 C.3 1 <0> 0.0637 17 C11 1.6468 -2.5990 1.1616 C.3 1 <0> 0.0123 18 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0801 19 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0634 20 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0636 21 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0780 22 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0791 23 H6 0.2658 -4.7437 -0.0260 H 1 <0> 0.1878 24 H7 -4.1733 -5.4396 0.0146 H 1 <0> 0.0985 25 H8 -4.7908 -4.0355 0.9175 H 1 <0> 0.0814 26 H9 -4.8086 -4.0269 -0.8624 H 1 <0> 0.0814 27 H10 1.7029 -3.5973 -1.3155 H 1 <0> 0.0579 28 H11 1.0276 -2.1565 -2.1151 H 1 <0> 0.0908 29 H12 2.8717 -0.7775 -1.2451 H 1 <0> 0.0624 30 H13 3.5308 -2.1683 -2.1400 H 1 <0> 0.1052 31 H14 2.9245 -0.8638 1.2178 H 1 <0> 0.0624 32 H15 3.6187 -2.3135 1.9842 H 1 <0> 0.1052 33 H16 1.1171 -2.3031 2.0672 H 1 <0> 0.0912 34 H17 1.7555 -3.6834 1.1406 H 1 <0> 0.0577 @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 4 9 1 10 4 5 2 11 5 6 1 12 5 12 1 13 6 7 2 14 6 23 1 15 7 8 1 16 8 9 am 17 8 11 1 18 9 10 2 19 11 24 1 20 11 25 1 21 11 26 1 22 12 17 1 23 12 13 1 24 13 14 1 25 13 27 1 26 13 28 1 27 14 15 1 28 14 29 1 29 14 30 1 30 15 16 1 31 16 17 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 @MOLECULE ZINC03831041 53 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.1768 3.9958 0.6573 C.3 1 <0> -0.0546 2 N1 2.2593 3.2864 -0.2444 N.4 1 <0> -0.3795 3 C2 2.9880 2.8603 -1.4453 C.3 1 <0> -0.0074 4 C3 2.0196 2.1923 -2.4238 C.3 1 <0> -0.1462 5 C4 1.3833 0.9725 -1.7512 C.3 1 <0> -0.1373 6 C5 0.6893 1.4176 -0.4607 C.3 1 <0> -0.1450 7 C6 1.7069 2.1143 0.4451 C.3 1 <0> 0.0301 8 H1 2.5131 1.4212 0.6854 H 1 <0> 0.1407 9 C7 1.0179 2.5607 1.7362 C.3 1 <0> -0.1792 10 C8 0.5179 1.3320 2.4986 C.3 1 <0> 0.1190 11 N2 -0.2067 1.7623 3.6969 N.pl3 1 <0> -0.5639 12 C9 -1.5768 1.9796 3.5768 C.ar 1 <0> 0.1870 13 C10 -2.1020 2.2720 2.3221 C.ar 1 <0> -0.1668 14 C11 -3.4579 2.4874 2.1657 C.ar 1 <0> -0.0769 15 C12 -4.3042 2.4143 3.2558 C.ar 1 <0> -0.1293 16 C13 -3.7931 2.1263 4.5080 C.ar 1 <0> -0.0517 17 C14 -2.4323 1.9106 4.6727 C.ar 1 <0> -0.1553 18 S1 -1.7982 1.5547 6.2770 S.3 1 <0> 0.0407 19 C15 -0.0682 1.8492 6.1262 C.ar 1 <0> -0.1150 20 C16 0.5259 1.9175 4.8706 C.ar 1 <0> 0.1707 21 C17 1.8940 2.1512 4.7813 C.ar 1 <0> -0.1010 22 C18 2.6526 2.3044 5.9265 C.ar 1 <0> -0.4278 23 C19 2.0570 2.2271 7.1707 C.ar 1 <0> -0.0518 24 C20 0.7003 2.0081 7.2700 C.ar 1 <0> -0.0729 25 S2 4.3852 2.5986 5.7991 S.o 1 <0> 1.3398 26 O1 4.7350 2.0506 4.5356 O.2 1 <0> -0.8591 27 C21 4.5195 4.4064 5.7323 C.3 1 <0> -0.4960 28 H2 3.9116 3.2947 1.0530 H 1 <0> 0.1260 29 H3 3.6880 4.7860 0.1074 H 1 <0> 0.1274 30 H4 2.6116 4.4329 1.4804 H 1 <0> 0.1203 31 H5 3.4429 3.7291 -1.9211 H 1 <0> 0.1322 32 H6 3.7669 2.1513 -1.1647 H 1 <0> 0.1294 33 H7 1.2403 2.9006 -2.7053 H 1 <0> 0.0878 34 H8 2.5628 1.8751 -3.3140 H 1 <0> 0.1139 35 H9 0.6508 0.5262 -2.4238 H 1 <0> 0.0970 36 H10 2.1566 0.2414 -1.5157 H 1 <0> 0.0834 37 H11 -0.1176 2.1098 -0.7015 H 1 <0> 0.0902 38 H12 0.2816 0.5466 0.0523 H 1 <0> 0.1127 39 H13 1.7276 3.1088 2.3559 H 1 <0> 0.0943 40 H14 0.1737 3.2059 1.4932 H 1 <0> 0.0976 41 H15 -0.1488 0.7539 1.8588 H 1 <0> 0.0981 42 H16 1.3676 0.7146 2.7900 H 1 <0> 0.0950 43 H17 -1.4464 2.3312 1.4659 H 1 <0> 0.1242 44 H18 -3.8575 2.7139 1.1883 H 1 <0> 0.1328 45 H19 -5.3636 2.5824 3.1299 H 1 <0> 0.1373 46 H20 -4.4546 2.0692 5.3598 H 1 <0> 0.1388 47 H21 2.3662 2.2130 3.8119 H 1 <0> 0.1285 48 H22 2.6530 2.3455 8.0636 H 1 <0> 0.1512 49 H23 0.2363 1.9486 8.2434 H 1 <0> 0.1450 50 H24 4.0956 4.8360 6.6399 H 1 <0> 0.1168 51 H25 5.5689 4.6900 5.6518 H 1 <0> 0.1114 52 H26 3.9748 4.7794 4.8650 H 1 <0> 0.0753 53 H27 1.5073 3.9039 -0.5112 H 1 <0> 0.4217 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 7 1 6 2 3 1 7 2 53 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 9 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 20 1 29 11 12 1 30 12 17 ar 31 12 13 ar 32 13 14 ar 33 13 43 1 34 14 15 ar 35 14 44 1 36 15 16 ar 37 15 45 1 38 16 17 ar 39 16 46 1 40 17 18 1 41 18 19 1 42 19 24 ar 43 19 20 ar 44 20 21 ar 45 21 22 ar 46 21 47 1 47 22 23 ar 48 22 25 1 49 23 24 ar 50 23 48 1 51 24 49 1 52 25 26 2 53 25 27 1 54 27 50 1 55 27 51 1 56 27 52 1 @MOLECULE ZINC00056556 41 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1868 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0239 3 C3 0.7421 -0.5109 1.2415 C.3 1 <0> -0.1852 4 N1 -1.3761 -0.5125 0.0124 N.4 1 <0> -0.5018 5 C4 -2.0500 -0.1262 -1.2343 C.3 1 <0> -0.0456 6 C5 -3.4854 -0.6557 -1.2235 C.3 1 <0> 0.0866 7 H1 -4.0222 -0.2330 -0.3742 H 1 <0> 0.1356 8 C6 -4.1873 -0.2533 -2.5220 C.3 1 <0> 0.0290 9 O1 -5.5600 -0.6460 -2.4630 O.3 1 <0> -0.2976 10 C7 -6.3301 -0.3603 -3.5445 C.ar 1 <0> 0.1358 11 C8 -5.7871 0.2702 -4.6286 C.ar 1 <0> -0.2166 12 C9 -6.5629 0.5699 -5.7447 C.ar 1 <0> -0.0839 13 C10 -7.8843 0.2439 -5.7897 C.ar 1 <0> -0.1302 14 C11 -8.4805 -0.4055 -4.6955 C.ar 1 <0> -0.0207 15 C12 -7.6937 -0.7172 -3.5589 C.ar 1 <0> -0.0669 16 C13 -8.2884 -1.3701 -2.4672 C.ar 1 <0> -0.0916 17 C14 -9.6084 -1.6991 -2.5165 C.ar 1 <0> -0.1198 18 C15 -10.3815 -1.3976 -3.6361 C.ar 1 <0> -0.0996 19 C16 -9.8416 -0.7560 -4.7081 C.ar 1 <0> -0.1126 20 O2 -3.4667 -2.0804 -1.1139 O.3 1 <0> -0.5435 21 H2 1.0039 1.9031 0.0027 H 1 <0> 0.1081 22 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0803 23 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0836 24 H5 0.5123 -0.3556 -0.8948 H 1 <0> 0.1393 25 H6 0.2319 -0.1594 2.1383 H 1 <0> 0.0829 26 H7 0.7568 -1.6008 1.2356 H 1 <0> 0.0831 27 H8 1.7647 -0.1336 1.2338 H 1 <0> 0.1083 28 H9 -1.3629 -1.5185 0.0898 H 1 <0> 0.4333 29 H10 -2.0643 0.9605 -1.3179 H 1 <0> 0.1475 30 H11 -1.5132 -0.5489 -2.0836 H 1 <0> 0.1398 31 H12 -4.1237 0.8273 -2.6496 H 1 <0> 0.0828 32 H13 -3.7039 -0.7477 -3.3646 H 1 <0> 0.0780 33 H14 -4.7413 0.5399 -4.6191 H 1 <0> 0.1233 34 H15 -6.1098 1.0693 -6.5883 H 1 <0> 0.1282 35 H16 -8.4722 0.4840 -6.6634 H 1 <0> 0.1330 36 H17 -7.7014 -1.6104 -1.5931 H 1 <0> 0.1299 37 H18 -10.0632 -2.2016 -1.6756 H 1 <0> 0.1276 38 H19 -11.4266 -1.6698 -3.6500 H 1 <0> 0.1293 39 H20 -10.4528 -0.5282 -5.5689 H 1 <0> 0.1342 40 H21 -3.0042 -2.5245 -1.8377 H 1 <0> 0.3902 41 H22 -1.8730 -0.1212 0.7986 H 1 <0> 0.4286 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 4 1 7 2 24 1 8 3 25 1 9 3 26 1 10 3 27 1 11 4 5 1 12 4 28 1 13 4 41 1 14 5 6 1 15 5 29 1 16 5 30 1 17 6 7 1 18 6 8 1 19 6 20 1 20 8 9 1 21 8 31 1 22 8 32 1 23 9 10 1 24 10 15 ar 25 10 11 ar 26 11 12 ar 27 11 33 1 28 12 13 ar 29 12 34 1 30 13 14 ar 31 13 35 1 32 14 19 ar 33 14 15 ar 34 15 16 ar 35 16 17 ar 36 16 36 1 37 17 18 ar 38 17 37 1 39 18 19 ar 40 18 38 1 41 19 39 1 42 20 40 1 @MOLECULE ZINC00056555 46 48 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0173 1.4248 0.0099 C.3 1 <0> 0.0258 2 O1 0.0021 -0.0041 0.0020 O.3 1 <0> -0.3063 3 C2 0.6262 -0.6188 1.0422 C.ar 1 <0> 0.0999 4 C3 1.2021 0.1367 2.0510 C.ar 1 <0> -0.1710 5 C4 1.8358 -0.4897 3.1079 C.ar 1 <0> -0.1122 6 C5 1.8971 -1.8699 3.1612 C.ar 1 <0> -0.0760 7 C6 1.3251 -2.6295 2.1578 C.ar 1 <0> -0.1547 8 C7 0.6830 -2.0080 1.0988 C.ar 1 <0> 0.1015 9 O2 0.1145 -2.7540 0.1140 O.3 1 <0> -0.3064 10 C8 0.2115 -4.1743 0.2380 C.3 1 <0> 0.0255 11 C9 2.5896 -2.5476 4.3154 C.3 1 <0> -0.0305 12 C10 1.5954 -2.8002 5.4194 C.ar 1 <0> 0.1803 13 C11 1.3868 -1.8306 6.4126 C.ar 1 <0> -0.0927 14 C12 2.0813 -0.6102 6.4178 C.ar 1 <0> -0.1656 15 C13 1.8397 0.2976 7.4073 C.ar 1 <0> 0.1202 16 C14 0.9067 0.0284 8.4207 C.ar 1 <0> 0.1418 17 C15 0.2161 -1.1496 8.4419 C.ar 1 <0> -0.1891 18 C16 0.4428 -2.1015 7.4380 C.ar 1 <0> -0.0102 19 C17 -0.2384 -3.3323 7.4069 C.ar 1 <0> -0.1601 20 C18 0.0362 -4.2060 6.3992 C.ar 1 <0> 0.0826 21 N1 0.9194 -3.9252 5.4505 N.ar 1 <0> -0.4840 22 O3 0.6880 0.9516 9.3935 O.3 1 <0> -0.3019 23 C19 -0.2734 0.6206 10.3977 C.3 1 <0> 0.0223 24 O4 2.5122 1.4790 7.4120 O.3 1 <0> -0.3019 25 C20 3.4494 1.6962 6.3553 C.3 1 <0> 0.0208 26 H1 1.0053 1.8021 0.0021 H 1 <0> 0.0553 27 H2 -0.5445 1.7859 -0.8732 H 1 <0> 0.1013 28 H3 -0.5275 1.7763 0.9067 H 1 <0> 0.0545 29 H4 1.1562 1.2150 2.0113 H 1 <0> 0.1358 30 H5 2.2842 0.1003 3.8935 H 1 <0> 0.1221 31 H6 1.3747 -3.7075 2.2017 H 1 <0> 0.1401 32 H7 1.2614 -4.4664 0.2576 H 1 <0> 0.0558 33 H8 -0.2714 -4.4922 1.1620 H 1 <0> 0.0564 34 H9 -0.2815 -4.6476 -0.6111 H 1 <0> 0.1010 35 H10 3.0097 -3.4961 3.9808 H 1 <0> 0.0985 36 H11 3.3894 -1.9067 4.6863 H 1 <0> 0.0913 37 H12 2.8023 -0.3917 5.6438 H 1 <0> 0.1473 38 H13 -0.4993 -1.3466 9.2266 H 1 <0> 0.1459 39 H14 -0.9645 -3.5793 8.1673 H 1 <0> 0.1371 40 H15 -0.4831 -5.1525 6.3692 H 1 <0> 0.1540 41 H16 -0.3511 1.4413 11.1107 H 1 <0> 0.1057 42 H17 -1.2436 0.4521 9.9304 H 1 <0> 0.0589 43 H18 0.0414 -0.2840 10.9179 H 1 <0> 0.0591 44 H19 4.2164 0.9223 6.3853 H 1 <0> 0.0590 45 H20 2.9316 1.6577 5.3969 H 1 <0> 0.0571 46 H21 3.9148 2.6741 6.4778 H 1 <0> 0.1062 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 29 1 10 5 6 ar 11 5 30 1 12 6 7 ar 13 6 11 1 14 7 8 ar 15 7 31 1 16 8 9 1 17 9 10 1 18 10 32 1 19 10 33 1 20 10 34 1 21 11 12 1 22 11 35 1 23 11 36 1 24 12 21 ar 25 12 13 ar 26 13 18 ar 27 13 14 ar 28 14 15 ar 29 14 37 1 30 15 16 ar 31 15 24 1 32 16 17 ar 33 16 22 1 34 17 18 ar 35 17 38 1 36 18 19 ar 37 19 20 ar 38 19 39 1 39 20 21 ar 40 20 40 1 41 22 23 1 42 23 41 1 43 23 42 1 44 23 43 1 45 24 25 1 46 25 44 1 47 25 45 1 48 25 46 1 @MOLECULE ZINC03831040 12 11 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.0322 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.6596 3 S1 -1.6997 -0.6320 0.0149 S.o2 1 <0> 2.6444 4 O1 -1.6588 -2.0860 0.0067 O.2 1 <0> -1.0597 5 O2 -2.3630 -0.1527 1.2176 O.2 1 <0> -1.0604 6 O3 -2.3858 -0.1399 -1.1697 O.3 1 <0> -1.0604 7 S2 1.6831 2.1537 -0.0024 S.3 1 <0> -0.2680 8 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0940 9 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0940 10 H3 0.5123 -0.3556 -0.8948 H 1 <0> 0.1142 11 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.1142 12 H5 1.5368 3.4906 0.0061 H 1 <0> 0.0796 @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 1 9 1 5 2 3 1 6 2 10 1 7 2 11 1 8 3 4 2 9 3 5 2 10 3 6 1 11 7 12 1 @MOLECULE ZINC03831031 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1582 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0863 3 H1 0.4324 -0.3564 -0.9354 H 1 <0> 0.0621 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> -0.1158 5 C4 -2.0306 -0.0396 1.4544 C.3 1 <0> -0.1160 6 C5 -1.1851 -0.5447 2.6253 C.3 1 <0> -0.0723 7 H2 -1.1703 -1.6345 2.6193 H 1 <0> 0.0767 8 C6 0.2436 -0.0145 2.4888 C.3 1 <0> 0.1093 9 H3 0.8459 -0.3743 3.3230 H 1 <0> 0.0550 10 C7 0.8475 -0.5091 1.1729 C.3 1 <0> -0.1494 11 O1 0.2242 1.4144 2.4966 O.3 1 <0> -0.5550 12 C8 -1.7891 -0.0500 3.9411 C.3 1 <0> -0.0892 13 C9 -3.2178 -0.5802 4.0777 C.3 1 <0> -0.1511 14 C10 -0.9436 -0.5551 5.1121 C.3 1 <0> -0.1493 15 H4 0.9989 1.9024 0.1141 H 1 <0> 0.0449 16 H5 -0.4469 1.8885 -0.9240 H 1 <0> 0.0397 17 H6 -0.6228 1.8763 0.8472 H 1 <0> 0.0941 18 H7 -2.0289 -0.1745 -0.6956 H 1 <0> 0.0612 19 H8 -1.4118 -1.6241 0.1325 H 1 <0> 0.0578 20 H9 -2.0454 1.0503 1.4604 H 1 <0> 0.0752 21 H10 -3.0484 -0.4173 1.5517 H 1 <0> 0.0620 22 H11 0.8623 -1.5990 1.1669 H 1 <0> 0.0686 23 H12 1.8654 -0.1314 1.0757 H 1 <0> 0.0630 24 H13 1.0980 1.8200 2.4135 H 1 <0> 0.3731 25 H14 -1.8039 1.0399 3.9471 H 1 <0> 0.0782 26 H15 -3.2030 -1.6701 4.0717 H 1 <0> 0.0520 27 H16 -3.6481 -0.2278 5.0151 H 1 <0> 0.0531 28 H17 -3.8201 -0.2204 3.2435 H 1 <0> 0.0573 29 H18 0.0742 -0.1773 5.0148 H 1 <0> 0.0549 30 H19 -1.3739 -0.2027 6.0495 H 1 <0> 0.0534 31 H20 -0.9289 -1.6449 5.1061 H 1 <0> 0.0512 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 10 1 7 2 4 1 8 4 5 1 9 4 18 1 10 4 19 1 11 5 6 1 12 5 20 1 13 5 21 1 14 6 7 1 15 6 8 1 16 6 12 1 17 8 9 1 18 8 10 1 19 8 11 1 20 10 22 1 21 10 23 1 22 11 24 1 23 12 13 1 24 12 14 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 @MOLECULE ZINC00056545 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.2070 1.7507 0.2132 C.3 1 <0> -0.1386 2 C2 -0.0784 0.2306 0.0957 C.3 1 <0> -0.0236 3 C3 0.7109 -0.1934 -1.1624 C.3 1 <0> -0.1355 4 C4 2.1236 -0.4921 -0.6008 C.3 1 <0> -0.0010 5 N1 1.8402 -1.1278 0.7107 N.4 1 <0> -0.4139 6 C5 0.6940 -0.3879 1.2827 C.3 1 <0> 0.2648 7 H1 1.0301 0.3752 1.9847 H 1 <0> 0.1611 8 N2 -0.2470 -1.3286 1.8966 N.pl3 1 <0> -0.6269 9 C6 -1.4485 -1.3452 1.1829 C.ar 1 <0> 0.1724 10 C7 -1.4220 -0.4602 0.1166 C.ar 1 <0> -0.1437 11 C8 -2.5185 -0.3308 -0.7141 C.ar 1 <0> -0.0549 12 C9 -3.6583 -1.0869 -0.4856 C.ar 1 <0> 0.0868 13 C10 -3.6932 -1.9733 0.5804 C.ar 1 <0> -0.0630 14 C11 -2.5993 -2.1028 1.4093 C.ar 1 <0> -0.1339 15 O1 -4.7377 -0.9594 -1.3033 O.3 1 <0> -0.3026 16 C12 -4.6386 -1.4340 -2.5596 C.2 1 <0> 0.6434 17 O2 -3.6490 -2.0519 -2.8994 O.2 1 <0> -0.5571 18 N3 -5.6371 -1.2237 -3.4400 N.am 1 <0> -0.7049 19 C13 -5.5294 -1.7400 -4.8068 C.3 1 <0> 0.1011 20 C14 0.0318 -2.1361 3.0867 C.3 1 <0> 0.0907 21 C15 3.0090 -1.0105 1.5928 C.3 1 <0> -0.0448 22 H2 0.7864 2.1985 0.2386 H 1 <0> 0.0729 23 H3 -0.7575 2.1362 -0.6450 H 1 <0> 0.0852 24 H4 -0.7417 2.0003 1.1297 H 1 <0> 0.0759 25 H5 0.2757 -1.0881 -1.6075 H 1 <0> 0.1049 26 H6 0.7479 0.6202 -1.8869 H 1 <0> 0.1242 27 H7 2.6597 -1.1804 -1.2542 H 1 <0> 0.1395 28 H8 2.6875 0.4311 -0.4670 H 1 <0> 0.1384 29 H9 -2.4880 0.3609 -1.5429 H 1 <0> 0.1345 30 H10 -4.5795 -2.5631 0.7619 H 1 <0> 0.1459 31 H11 -2.6326 -2.7942 2.2382 H 1 <0> 0.1376 32 H12 -6.4271 -0.7305 -3.1688 H 1 <0> 0.4137 33 H13 -5.4275 -2.8249 -4.7784 H 1 <0> 0.0675 34 H14 -6.4254 -1.4738 -5.3675 H 1 <0> 0.0913 35 H15 -4.6551 -1.3055 -5.2915 H 1 <0> 0.0665 36 H16 -0.2631 -1.5829 3.9784 H 1 <0> 0.0730 37 H17 -0.5318 -3.0676 3.0340 H 1 <0> 0.0897 38 H18 1.0979 -2.3586 3.1332 H 1 <0> 0.0706 39 H19 3.2573 0.0421 1.7289 H 1 <0> 0.1242 40 H20 2.7805 -1.4580 2.5601 H 1 <0> 0.1183 41 H21 3.8564 -1.5286 1.1439 H 1 <0> 0.1260 42 H22 1.5972 -2.0985 0.5810 H 1 <0> 0.4242 @BOND 1 1 2 1 2 1 22 1 3 1 23 1 4 1 24 1 5 2 6 1 6 2 10 1 7 2 3 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 21 1 16 5 42 1 17 6 7 1 18 6 8 1 19 8 9 1 20 8 20 1 21 9 14 ar 22 9 10 ar 23 10 11 ar 24 11 12 ar 25 11 29 1 26 12 13 ar 27 12 15 1 28 13 14 ar 29 13 30 1 30 14 31 1 31 15 16 1 32 16 17 2 33 16 18 am 34 18 19 1 35 18 32 1 36 19 33 1 37 19 34 1 38 19 35 1 39 20 36 1 40 20 37 1 41 20 38 1 42 21 39 1 43 21 40 1 44 21 41 1 @MOLECULE ZINC00056544 40 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1468 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.0865 3 C3 0.7074 -0.4901 -1.2379 C.2 1 <0> -0.0740 4 C4 2.0152 -0.7920 -1.1917 C.2 1 <0> -0.0740 5 C5 2.7774 -0.6448 0.1001 C.3 1 <0> -0.0865 6 C6 2.8146 -1.9909 0.8265 C.3 1 <0> -0.1469 7 C7 2.7049 -1.2672 -2.4039 C.ar 1 <0> -0.0470 8 C8 2.3445 -2.4874 -2.9829 C.ar 1 <0> -0.0833 9 C9 2.9924 -2.9276 -4.1166 C.ar 1 <0> -0.1431 10 C10 4.0021 -2.1610 -4.6840 C.ar 1 <0> 0.1035 11 C11 4.3638 -0.9479 -4.1124 C.ar 1 <0> -0.1432 12 C12 3.7177 -0.4966 -2.9820 C.ar 1 <0> -0.0937 13 O1 4.6384 -2.5994 -5.8016 O.3 1 <0> -0.5004 14 C13 -0.0377 -0.6340 -2.5008 C.ar 1 <0> -0.0470 15 C14 0.2851 0.1664 -3.6004 C.ar 1 <0> -0.0833 16 C15 -0.4147 0.0282 -4.7795 C.ar 1 <0> -0.1431 17 C16 -1.4393 -0.9045 -4.8763 C.ar 1 <0> 0.1035 18 C17 -1.7637 -1.7021 -3.7864 C.ar 1 <0> -0.1432 19 C18 -1.0658 -1.5752 -2.6049 C.ar 1 <0> -0.0937 20 O2 -2.1267 -1.0369 -6.0407 O.3 1 <0> -0.5004 21 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0559 22 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0558 23 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0586 24 H4 0.5293 -0.3651 0.8851 H 1 <0> 0.0778 25 H5 -1.0205 -0.3814 0.0098 H 1 <0> 0.0714 26 H6 3.7953 -0.3191 -0.1138 H 1 <0> 0.0714 27 H7 2.2841 0.0948 0.7307 H 1 <0> 0.0778 28 H8 3.3658 -1.8845 1.7608 H 1 <0> 0.0586 29 H9 1.7966 -2.3166 1.0403 H 1 <0> 0.0559 30 H10 3.3078 -2.7306 0.1958 H 1 <0> 0.0558 31 H11 1.5597 -3.0843 -2.5422 H 1 <0> 0.1234 32 H12 2.7149 -3.8704 -4.5644 H 1 <0> 0.1269 33 H13 5.1498 -0.3555 -4.5570 H 1 <0> 0.1284 34 H14 3.9966 0.4490 -2.5408 H 1 <0> 0.1262 35 H15 4.2257 -2.3120 -6.6275 H 1 <0> 0.3901 36 H16 1.0814 0.8921 -3.5260 H 1 <0> 0.1234 37 H17 -0.1663 0.6463 -5.6295 H 1 <0> 0.1269 38 H18 -2.5615 -2.4257 -3.8663 H 1 <0> 0.1284 39 H19 -1.3158 -2.1989 -1.7594 H 1 <0> 0.1262 40 H20 -1.7462 -1.6835 -6.6508 H 1 <0> 0.3901 @BOND 1 1 2 1 2 1 21 1 3 1 22 1 4 1 23 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 4 2 9 3 14 1 10 4 5 1 11 4 7 1 12 5 6 1 13 5 26 1 14 5 27 1 15 6 28 1 16 6 29 1 17 6 30 1 18 7 12 ar 19 7 8 ar 20 8 9 ar 21 8 31 1 22 9 10 ar 23 9 32 1 24 10 11 ar 25 10 13 1 26 11 12 ar 27 11 33 1 28 12 34 1 29 13 35 1 30 14 19 ar 31 14 15 ar 32 15 16 ar 33 15 36 1 34 16 17 ar 35 16 37 1 36 17 18 ar 37 17 20 1 38 18 19 ar 39 18 38 1 40 19 39 1 41 20 40 1 @MOLECULE ZINC03831029 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0478 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.5061 3 C2 0.6897 -0.4778 -1.2066 C.3 1 <0> -0.0424 4 C3 0.7104 -2.0077 -1.2150 C.3 1 <0> 0.0522 5 H1 1.1585 -2.3700 -0.2898 H 1 <0> 0.1366 6 C4 1.5333 -2.5000 -2.4072 C.3 1 <0> 0.0552 7 H2 2.5730 -2.1982 -2.2805 H 1 <0> 0.1211 8 C5 1.4514 -4.0256 -2.4882 C.3 1 <0> 0.0546 9 H3 0.4117 -4.3274 -2.6150 H 1 <0> 0.1132 10 C6 2.2743 -4.5180 -3.6804 C.3 1 <0> 0.0819 11 H4 3.3140 -4.2162 -3.5537 H 1 <0> 0.1074 12 C7 2.1923 -6.0436 -3.7615 C.3 1 <0> 0.0442 13 O1 3.0525 -6.5123 -4.8019 O.3 1 <0> -0.5646 14 O2 1.7563 -3.9485 -4.8844 O.3 1 <0> -0.5282 15 O3 1.9693 -4.5951 -1.2843 O.3 1 <0> -0.5431 16 O4 1.0154 -1.9305 -3.6112 O.3 1 <0> -0.5257 17 O5 -0.6262 -2.5016 -1.3223 O.3 1 <0> -0.5452 18 H5 1.0047 1.8421 0.0024 H 1 <0> 0.1243 19 H6 -0.5450 1.8259 -0.8730 H 1 <0> 0.1239 20 H7 -0.5280 1.8163 0.9069 H 1 <0> 0.1285 21 H8 0.4901 -0.3383 0.8195 H 1 <0> 0.4307 22 H9 0.1625 -0.1167 -2.0897 H 1 <0> 0.1413 23 H10 1.7123 -0.1005 -1.2143 H 1 <0> 0.1435 24 H11 2.5040 -6.4753 -2.8103 H 1 <0> 0.0630 25 H12 1.1661 -6.3414 -3.9767 H 1 <0> 0.0488 26 H13 3.0511 -7.4732 -4.9105 H 1 <0> 0.3869 27 H14 0.8332 -4.1757 -5.0616 H 1 <0> 0.3706 28 H15 2.8924 -4.3679 -1.1071 H 1 <0> 0.3824 29 H16 0.0923 -2.1577 -3.7883 H 1 <0> 0.3744 30 H17 -1.0871 -2.2181 -2.1237 H 1 <0> 0.3848 31 H18 -0.9445 -0.3533 0.0092 H 1 <0> 0.4337 @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 31 1 8 3 4 1 9 3 22 1 10 3 23 1 11 4 5 1 12 4 6 1 13 4 17 1 14 6 7 1 15 6 8 1 16 6 16 1 17 8 9 1 18 8 10 1 19 8 15 1 20 10 11 1 21 10 12 1 22 10 14 1 23 12 13 1 24 12 24 1 25 12 25 1 26 13 26 1 27 14 27 1 28 15 28 1 29 16 29 1 30 17 30 1 @MOLECULE ZINC03831028 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0478 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.5051 3 C2 0.6897 -0.4778 -1.2066 C.3 1 <0> -0.0450 4 C3 0.7104 -2.0077 -1.2150 C.3 1 <0> 0.0548 5 H1 -0.3122 -2.3849 -1.2073 H 1 <0> 0.1239 6 C4 1.4265 -2.5011 -2.4738 C.3 1 <0> 0.0573 7 H2 2.4491 -2.1238 -2.4816 H 1 <0> 0.1129 8 C5 1.4473 -4.0309 -2.4822 C.3 1 <0> 0.0541 9 H3 0.4247 -4.4082 -2.4745 H 1 <0> 0.1064 10 C6 2.1634 -4.5243 -3.7410 C.3 1 <0> 0.0817 11 H4 3.1860 -4.1470 -3.7488 H 1 <0> 0.1066 12 C7 2.1842 -6.0542 -3.7494 C.3 1 <0> 0.0443 13 O1 2.9528 -6.5140 -4.8629 O.3 1 <0> -0.5647 14 O2 1.4723 -4.0509 -4.8987 O.3 1 <0> -0.5288 15 O3 2.1384 -4.5043 -1.3245 O.3 1 <0> -0.5307 16 O4 0.7354 -2.0277 -3.6315 O.3 1 <0> -0.5258 17 O5 1.4016 -2.4810 -0.0573 O.3 1 <0> -0.5319 18 H5 1.0047 1.8421 0.0024 H 1 <0> 0.1235 19 H6 -0.5450 1.8259 -0.8730 H 1 <0> 0.1244 20 H7 -0.5280 1.8163 0.9069 H 1 <0> 0.1283 21 H8 0.4901 -0.3383 0.8195 H 1 <0> 0.4334 22 H9 0.1625 -0.1167 -2.0897 H 1 <0> 0.1480 23 H10 1.7123 -0.1005 -1.2143 H 1 <0> 0.1354 24 H11 2.6323 -6.4165 -2.8242 H 1 <0> 0.0632 25 H12 1.1646 -6.4309 -3.8313 H 1 <0> 0.0483 26 H13 3.0090 -7.4769 -4.9312 H 1 <0> 0.3868 27 H14 0.5541 -4.3484 -4.9577 H 1 <0> 0.3708 28 H15 3.0567 -4.2068 -1.2656 H 1 <0> 0.3784 29 H16 -0.1828 -2.3252 -3.6905 H 1 <0> 0.3800 30 H17 2.3198 -2.1835 0.0016 H 1 <0> 0.3867 31 H18 -0.9445 -0.3533 0.0092 H 1 <0> 0.4306 @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 31 1 8 3 4 1 9 3 22 1 10 3 23 1 11 4 5 1 12 4 6 1 13 4 17 1 14 6 7 1 15 6 8 1 16 6 16 1 17 8 9 1 18 8 10 1 19 8 15 1 20 10 11 1 21 10 12 1 22 10 14 1 23 12 13 1 24 12 24 1 25 12 25 1 26 13 26 1 27 14 27 1 28 15 28 1 29 16 29 1 30 17 30 1 @MOLECULE ZINC03831025 34 35 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0916 1.2518 -0.0560 C.3 1 <0> -0.1736 2 C2 0.1300 -0.2604 -0.1268 C.3 1 <0> -0.0687 3 C3 1.0701 -0.6168 -1.3187 C.3 1 <0> -0.0870 4 H1 0.8951 -0.0681 -2.2441 H 1 <0> 0.1167 5 C4 0.9959 -2.1708 -1.4232 C.3 1 <0> -0.1388 6 C5 1.7424 -2.6828 -0.1701 C.3 1 <0> -0.1248 7 C6 2.1972 -1.3899 0.5735 C.3 1 <0> -0.1064 8 H2 3.0130 -1.5120 1.2860 H 1 <0> 0.1192 9 C7 2.4756 -0.4173 -0.6493 C.3 1 <0> -0.1372 10 C8 0.8859 -0.7536 1.1281 C.3 1 <0> 0.0515 11 C9 0.0703 -1.8243 1.8556 C.3 1 <0> -0.1798 12 N1 1.1739 0.3715 2.0276 N.4 1 <0> -0.5007 13 C10 1.8915 -0.1194 3.2116 C.3 1 <0> -0.0560 14 C11 -1.2086 -0.9887 -0.2638 C.3 1 <0> -0.1566 15 H3 0.8721 1.7581 -0.0004 H 1 <0> 0.0625 16 H4 -0.6250 1.5830 -0.9470 H 1 <0> 0.0942 17 H5 -0.6798 1.4918 0.8297 H 1 <0> 0.0623 18 H6 -0.0420 -2.5035 -1.4096 H 1 <0> 0.0845 19 H7 1.4943 -2.5149 -2.3294 H 1 <0> 0.0780 20 H8 1.0714 -3.2671 0.4596 H 1 <0> 0.0835 21 H9 2.6077 -3.2786 -0.4603 H 1 <0> 0.0847 22 H10 3.2849 -0.7838 -1.2808 H 1 <0> 0.0950 23 H11 2.6390 0.6156 -0.3418 H 1 <0> 0.0720 24 H12 -0.2189 -2.6029 1.1496 H 1 <0> 0.1153 25 H13 0.6727 -2.2614 2.6518 H 1 <0> 0.0820 26 H14 -0.8241 -1.3715 2.2835 H 1 <0> 0.0802 27 H15 1.7447 1.0498 1.5457 H 1 <0> 0.4259 28 H16 2.1053 0.7154 3.8791 H 1 <0> 0.1265 29 H17 1.2750 -0.8522 3.7323 H 1 <0> 0.1257 30 H18 2.8268 -0.5859 2.9022 H 1 <0> 0.1235 31 H19 -1.6552 -0.7496 -1.2289 H 1 <0> 0.0762 32 H20 -1.0457 -2.0643 -0.1953 H 1 <0> 0.0793 33 H21 -1.8784 -0.6711 0.5352 H 1 <0> 0.0645 34 H22 0.3082 0.8033 2.3141 H 1 <0> 0.4268 @BOND 1 1 2 1 2 1 15 1 3 1 16 1 4 1 17 1 5 2 10 1 6 2 3 1 7 2 14 1 8 3 4 1 9 3 9 1 10 3 5 1 11 5 6 1 12 5 18 1 13 5 19 1 14 6 7 1 15 6 20 1 16 6 21 1 17 7 8 1 18 7 9 1 19 7 10 1 20 9 22 1 21 9 23 1 22 10 11 1 23 10 12 1 24 11 24 1 25 11 25 1 26 11 26 1 27 12 13 1 28 12 27 1 29 12 34 1 30 13 28 1 31 13 29 1 32 13 30 1 33 14 31 1 34 14 32 1 35 14 33 1 @MOLECULE ZINC03831024 67 68 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.2071 1.5038 0.2281 C.3 1 <0> -0.1872 2 C2 0.1778 -0.0248 0.1698 C.3 1 <0> -0.0210 3 N1 0.6776 -0.4746 -1.1363 N.4 1 <0> -0.3845 4 C3 0.5424 -1.9339 -1.2362 C.3 1 <0> -0.0213 5 C4 -0.9403 -2.3111 -1.2184 C.3 1 <0> -0.1474 6 C5 -1.0811 -3.8311 -1.3225 C.3 1 <0> -0.1165 7 C6 -2.5638 -4.2083 -1.3047 C.3 1 <0> 0.0646 8 O1 -2.6953 -5.6279 -1.4019 O.3 1 <0> -0.3480 9 C7 -3.9466 -6.1278 -1.3999 C.2 1 <0> 0.5192 10 O2 -4.9000 -5.3790 -1.3178 O.2 1 <0> -0.5028 11 C8 -4.1590 -7.5839 -1.4972 C.ar 1 <0> -0.1372 12 C9 -3.0635 -8.4472 -1.5859 C.ar 1 <0> -0.0503 13 C10 -3.2637 -9.8072 -1.6769 C.ar 1 <0> -0.1916 14 C11 -4.5526 -10.3237 -1.6807 C.ar 1 <0> 0.1470 15 C12 -5.6501 -9.4684 -1.5929 C.ar 1 <0> 0.0909 16 C13 -5.4565 -8.1044 -1.4952 C.ar 1 <0> -0.1094 17 O3 -6.9111 -9.9777 -1.5973 O.3 1 <0> -0.3003 18 C14 -7.9884 -9.0434 -1.5045 C.3 1 <0> 0.0221 19 O4 -4.7445 -11.6650 -1.7705 O.3 1 <0> -0.2966 20 C15 -3.5762 -12.4831 -1.8578 C.3 1 <0> 0.0210 21 C16 2.0923 -0.1034 -1.2735 C.3 1 <0> 0.0239 22 H1 2.2062 0.9660 -1.0958 H 1 <0> 0.1403 23 C17 2.9251 -0.8816 -0.2529 C.3 1 <0> -0.1835 24 C18 2.5731 -0.4396 -2.6866 C.3 1 <0> -0.0936 25 C19 1.8584 0.4373 -3.6823 C.ar 1 <0> -0.1664 26 C20 0.6518 0.0292 -4.2201 C.ar 1 <0> -0.1007 27 C21 -0.0051 0.8310 -5.1334 C.ar 1 <0> -0.1428 28 C22 0.5467 2.0468 -5.5104 C.ar 1 <0> 0.1467 29 C23 1.7573 2.4541 -4.9689 C.ar 1 <0> -0.1988 30 C24 2.4076 1.6511 -4.0521 C.ar 1 <0> -0.0606 31 O5 -0.0974 2.8371 -6.4090 O.3 1 <0> -0.3109 32 C25 0.5294 4.0751 -6.7506 C.3 1 <0> 0.0224 33 H2 1.2406 1.8489 0.1986 H 1 <0> 0.0804 34 H3 -0.3363 1.9105 -0.6248 H 1 <0> 0.0787 35 H4 -0.2623 1.8412 1.1523 H 1 <0> 0.1067 36 H5 0.8095 -0.4307 0.9599 H 1 <0> 0.1329 37 H6 -0.8455 -0.3741 0.3071 H 1 <0> 0.1319 38 H7 0.9936 -2.2778 -2.1670 H 1 <0> 0.1344 39 H8 1.0471 -2.4042 -0.3923 H 1 <0> 0.1376 40 H9 -1.3915 -1.9673 -0.2877 H 1 <0> 0.0925 41 H10 -1.4450 -1.8408 -2.0624 H 1 <0> 0.0909 42 H11 -0.6299 -4.1749 -2.2532 H 1 <0> 0.0878 43 H12 -0.5764 -4.3013 -0.4786 H 1 <0> 0.0879 44 H13 -3.0150 -3.8644 -0.3740 H 1 <0> 0.0721 45 H14 -3.0685 -3.7380 -2.1487 H 1 <0> 0.0725 46 H15 -2.0599 -8.0481 -1.5836 H 1 <0> 0.1426 47 H16 -2.4162 -10.4731 -1.7457 H 1 <0> 0.1477 48 H17 -6.3056 -7.4410 -1.4220 H 1 <0> 0.1514 49 H18 -7.9028 -8.4813 -0.5746 H 1 <0> 0.0580 50 H19 -7.9471 -8.3561 -2.3496 H 1 <0> 0.0581 51 H20 -8.9370 -9.5801 -1.5187 H 1 <0> 0.1074 52 H21 -2.9610 -12.3341 -0.9704 H 1 <0> 0.0605 53 H22 -3.8703 -13.5306 -1.9243 H 1 <0> 0.1079 54 H23 -3.0060 -12.2088 -2.7454 H 1 <0> 0.0605 55 H24 3.9748 -0.6061 -0.3547 H 1 <0> 0.1061 56 H25 2.5826 -0.6420 0.7538 H 1 <0> 0.0827 57 H26 2.8112 -1.9509 -0.4306 H 1 <0> 0.0839 58 H27 3.6471 -0.2671 -2.7557 H 1 <0> 0.1185 59 H28 2.3584 -1.4859 -2.9041 H 1 <0> 0.0952 60 H29 0.2226 -0.9173 -3.9263 H 1 <0> 0.1253 61 H30 -0.9473 0.5115 -5.5538 H 1 <0> 0.1394 62 H31 2.1889 3.4001 -5.2609 H 1 <0> 0.1376 63 H32 3.3479 1.9697 -3.6270 H 1 <0> 0.1322 64 H33 0.6436 4.6841 -5.8538 H 1 <0> 0.0602 65 H34 1.5102 3.8784 -7.1836 H 1 <0> 0.0615 66 H35 -0.0875 4.6070 -7.4749 H 1 <0> 0.1095 67 H36 0.1421 -0.0361 -1.8705 H 1 <0> 0.4207 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 36 1 7 2 37 1 8 3 4 1 9 3 21 1 10 3 67 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 9 10 2 25 9 11 1 26 11 16 ar 27 11 12 ar 28 12 13 ar 29 12 46 1 30 13 14 ar 31 13 47 1 32 14 15 ar 33 14 19 1 34 15 16 ar 35 15 17 1 36 16 48 1 37 17 18 1 38 18 49 1 39 18 50 1 40 18 51 1 41 19 20 1 42 20 52 1 43 20 53 1 44 20 54 1 45 21 22 1 46 21 23 1 47 21 24 1 48 23 55 1 49 23 56 1 50 23 57 1 51 24 25 1 52 24 58 1 53 24 59 1 54 25 30 ar 55 25 26 ar 56 26 27 ar 57 26 60 1 58 27 28 ar 59 27 61 1 60 28 29 ar 61 28 31 1 62 29 30 ar 63 29 62 1 64 30 63 1 65 31 32 1 66 32 64 1 67 32 65 1 68 32 66 1 @MOLECULE ZINC03977777 71 76 0 0 0 SMALL NO_CHARGES @ATOM 1 C1 -1.9545 1.1136 -4.4146 C.3 1 <0> -0.1467 2 C2 -1.9420 -0.3745 -4.1765 C.2 1 <0> 0.4592 3 O1 -1.6432 -1.1272 -5.0732 O.2 1 <0> -0.5076 4 O2 -2.2627 -0.8636 -2.9684 O.3 1 <0> -0.3381 5 C3 -2.2298 -2.2839 -2.8139 C.3 1 <0> 0.0208 6 C4 -2.6159 -2.6447 -1.4026 C.2 1 <0> 0.3653 7 O3 -2.8027 -1.7745 -0.5865 O.2 1 <0> -0.4073 8 C5 -2.7690 -4.0916 -1.0098 C.3 1 <0> 0.0478 9 C6 -2.5003 -4.3144 0.5083 C.3 1 <0> 0.0649 10 H1 -2.2895 -3.3836 1.0350 H 1 <0> 0.1084 11 C7 -3.7558 -5.0383 1.0668 C.3 1 <0> -0.1135 12 C8 -4.3488 -5.7136 -0.1744 C.3 1 <0> -0.0792 13 H2 -3.7636 -6.5926 -0.4446 H 1 <0> 0.0943 14 C9 -4.1880 -4.5948 -1.2440 C.3 1 <0> -0.0479 15 C10 -4.4650 -5.2309 -2.5932 C.3 1 <0> -0.1306 16 C11 -5.9405 -5.6604 -2.5988 C.3 1 <0> 0.0895 17 H3 -6.1635 -6.1539 -3.5448 H 1 <0> 0.0749 18 C12 -6.2537 -6.6172 -1.4524 C.3 1 <0> 0.1577 19 C13 -5.8228 -6.0662 -0.0909 C.3 1 <0> -0.0998 20 H4 -6.4045 -5.1678 0.1156 H 1 <0> 0.1105 21 C14 -6.0466 -7.1099 1.0052 C.3 1 <0> -0.1138 22 C15 -7.5412 -7.4282 1.1158 C.3 1 <0> -0.0962 23 C16 -8.0358 -7.8555 -0.2534 C.2 1 <0> -0.0348 24 C17 -8.7107 -8.9911 -0.3667 C.2 1 <0> -0.2189 25 C18 -9.1885 -9.4490 -1.6806 C.2 1 <0> 0.4077 26 O4 -9.8428 -10.4698 -1.7835 O.2 1 <0> -0.4551 27 C19 -8.8577 -8.6437 -2.8684 C.2 1 <0> -0.2048 28 C20 -8.1883 -7.5099 -2.7307 C.2 1 <0> -0.0745 29 C21 -7.7583 -6.9032 -1.4286 C.3 1 <0> -0.0235 30 C22 -8.4818 -5.5707 -1.2238 C.3 1 <0> -0.1309 31 F1 -5.5601 -7.8159 -1.6502 F 1 <0> -0.1913 32 O5 -6.7643 -4.4995 -2.4735 O.3 1 <0> -0.5406 33 C23 -5.1878 -3.4661 -0.9845 C.3 1 <0> -0.1680 34 O6 -1.3885 -5.2346 0.5507 O.3 1 <0> -0.3492 35 C24 -0.7507 -5.1051 -0.7265 C.3 1 <0> 0.2448 36 O7 -1.8248 -4.9366 -1.6977 O.3 1 <0> -0.3392 37 C25 0.1985 -3.8991 -0.7437 C.3 1 <0> -0.1653 38 C26 1.5973 -4.5182 -0.4896 C.3 1 <0> -0.1185 39 C27 1.5296 -5.8550 -1.2704 C.3 1 <0> -0.1244 40 C28 0.0820 -6.3481 -1.0529 C.3 1 <0> -0.1118 41 H5 -1.6690 1.3189 -5.4463 H 1 <0> 0.1052 42 H6 -2.9559 1.5026 -4.2303 H 1 <0> 0.1032 43 H7 -1.2475 1.5955 -3.7392 H 1 <0> 0.1031 44 H8 -2.9319 -2.7415 -3.5110 H 1 <0> 0.1030 45 H9 -1.2235 -2.6486 -3.0198 H 1 <0> 0.1070 46 H10 -3.4720 -5.7821 1.8113 H 1 <0> 0.0913 47 H11 -4.4593 -4.3197 1.4874 H 1 <0> 0.0894 48 H12 -4.2860 -4.5073 -3.3885 H 1 <0> 0.0754 49 H13 -3.8243 -6.1019 -2.7314 H 1 <0> 0.0930 50 H14 -5.4993 -8.0194 0.7574 H 1 <0> 0.0763 51 H15 -5.6875 -6.7190 1.9572 H 1 <0> 0.0820 52 H16 -7.6933 -8.2368 1.8308 H 1 <0> 0.0844 53 H17 -8.0832 -6.5407 1.4423 H 1 <0> 0.0880 54 H18 -8.9109 -9.5851 0.5127 H 1 <0> 0.1398 55 H19 -9.1602 -8.9777 -3.8499 H 1 <0> 0.1418 56 H20 -7.9555 -6.9474 -3.6227 H 1 <0> 0.1231 57 H21 -8.5282 -5.0331 -2.1708 H 1 <0> 0.1004 58 H22 -9.4929 -5.7582 -0.8624 H 1 <0> 0.0558 59 H23 -7.9397 -4.9717 -0.4921 H 1 <0> 0.0757 60 H24 -6.6477 -3.8557 -3.1855 H 1 <0> 0.3783 61 H25 -5.1939 -2.7836 -1.8344 H 1 <0> 0.0547 62 H26 -6.1841 -3.8871 -0.8496 H 1 <0> 0.1153 63 H27 -4.8977 -2.9235 -0.0848 H 1 <0> 0.0567 64 H28 0.1702 -3.4045 -1.7146 H 1 <0> 0.0815 65 H29 -0.0593 -3.1987 0.0506 H 1 <0> 0.0780 66 H30 2.3820 -3.8765 -0.8904 H 1 <0> 0.0755 67 H31 1.7516 -4.6998 0.5740 H 1 <0> 0.0758 68 H32 1.7204 -5.6877 -2.3304 H 1 <0> 0.0729 69 H33 2.2421 -6.5717 -0.8621 H 1 <0> 0.0774 70 H34 0.0470 -7.0514 -0.2209 H 1 <0> 0.0912 71 H35 -0.2924 -6.8220 -1.9603 H 1 <0> 0.0905 @BOND 1 1 2 1 2 1 41 1 3 1 42 1 4 1 43 1 5 2 3 2 6 2 4 1 7 4 5 1 8 5 6 1 9 5 44 1 10 5 45 1 11 6 7 2 12 6 8 1 13 8 14 1 14 8 36 1 15 8 9 1 16 9 10 1 17 9 11 1 18 9 34 1 19 11 12 1 20 11 46 1 21 11 47 1 22 12 13 1 23 12 19 1 24 12 14 1 25 14 15 1 26 14 33 1 27 15 16 1 28 15 48 1 29 15 49 1 30 16 17 1 31 16 18 1 32 16 32 1 33 18 29 1 34 18 19 1 35 18 31 1 36 19 20 1 37 19 21 1 38 21 22 1 39 21 50 1 40 21 51 1 41 22 23 1 42 22 52 1 43 22 53 1 44 23 29 1 45 23 24 2 46 24 25 1 47 24 54 1 48 25 26 2 49 25 27 1 50 27 28 2 51 27 55 1 52 28 29 1 53 28 56 1 54 29 30 1 55 30 57 1 56 30 58 1 57 30 59 1 58 32 60 1 59 33 61 1 60 33 62 1 61 33 63 1 62 34 35 1 63 35 40 1 64 35 36 1 65 35 37 1 66 37 38 1 67 37 64 1 68 37 65 1 69 38 39 1 70 38 66 1 71 38 67 1 72 39 40 1 73 39 68 1 74 39 69 1 75 40 70 1 76 40 71 1 @MOLECULE ZINC07996915 43 45 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0753 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1682 3 C3 -1.1812 -0.6001 0.0048 C.2 1 <0> 0.0731 4 N1 -1.2787 -2.0017 0.0455 N.am 1 <0> -0.5382 5 C4 -0.2020 -2.9825 -0.2497 C.3 1 <0> 0.1183 6 H1 -0.0655 -3.2308 -1.3022 H 1 <0> 0.1290 7 C5 -1.0235 -3.9746 0.5453 C.3 1 <0> 0.1189 8 H2 -0.6873 -4.1068 1.5737 H 1 <0> 0.1661 9 C6 -2.1252 -2.9627 0.3856 C.2 1 <0> 0.5241 10 O1 -3.3300 -3.0090 0.5175 O.2 1 <0> -0.4374 11 N2 -1.2662 -5.2414 -0.1492 N.am 1 <0> -0.6780 12 C7 -1.5151 -6.3611 0.5585 C.2 1 <0> 0.5123 13 O2 -1.5382 -6.3198 1.7704 O.2 1 <0> -0.5126 14 C8 -1.7647 -7.6643 -0.1560 C.3 1 <0> 0.0617 15 H3 -1.0855 -7.7495 -1.0042 H 1 <0> 0.1679 16 C9 -3.1889 -7.7031 -0.6470 C.2 1 <0> -0.2012 17 C10 -3.4041 -7.7301 -1.9270 C.2 1 <0> -0.0515 18 C11 -4.7806 -7.7703 -2.5193 C.3 1 <0> -0.0763 19 C12 -5.8092 -7.3075 -1.5317 C.2 1 <0> -0.1532 20 C13 -5.5940 -7.2806 -0.2517 C.2 1 <0> -0.1518 21 C14 -4.2960 -7.7152 0.3638 C.3 1 <0> -0.0622 22 N3 -1.5351 -8.7818 0.7694 N.4 1 <0> -0.6180 23 S1 1.3006 -2.3513 0.5724 S.3 1 <0> -0.2346 24 C15 1.3546 -0.6399 -0.0143 C.3 1 <0> -0.0261 25 C16 -2.4068 0.2141 -0.0346 C.2 1 <0> 0.5192 26 O3 -2.3294 1.4347 -0.0697 O.co2 1 <0> -0.6549 27 O4 -3.5028 -0.3296 -0.0322 O.co2 1 <0> -0.6589 28 H4 1.0042 1.8801 0.0026 H 1 <0> 0.0281 29 H5 -0.5455 1.8639 -0.8728 H 1 <0> 0.0850 30 H6 -0.5286 1.8543 0.9071 H 1 <0> 0.0779 31 H7 -1.2477 -5.2744 -1.1185 H 1 <0> 0.4144 32 H8 -2.5546 -7.7230 -2.5940 H 1 <0> 0.1276 33 H9 -4.8112 -7.1238 -3.3964 H 1 <0> 0.1006 34 H10 -5.0099 -8.7921 -2.8217 H 1 <0> 0.1063 35 H11 -6.7705 -6.9822 -1.9011 H 1 <0> 0.1216 36 H12 -6.3843 -6.9342 0.3978 H 1 <0> 0.1219 37 H13 -4.4053 -8.7239 0.7620 H 1 <0> 0.0875 38 H14 -4.0436 -7.0361 1.1782 H 1 <0> 0.0917 39 H15 -2.1639 -8.7029 1.5546 H 1 <0> 0.4423 40 H16 -1.7022 -9.6543 0.2910 H 1 <0> 0.4428 41 H17 1.7402 -0.6284 -1.0338 H 1 <0> 0.0966 42 H18 2.0252 -0.0648 0.6242 H 1 <0> 0.1229 43 H19 -0.5815 -8.7558 1.0982 H 1 <0> 0.4407 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 24 1 6 2 3 2 7 3 4 1 8 3 25 1 9 4 9 am 10 4 5 1 11 5 6 1 12 5 7 1 13 5 23 1 14 7 8 1 15 7 9 1 16 7 11 1 17 9 10 2 18 11 12 am 19 11 31 1 20 12 13 2 21 12 14 1 22 14 15 1 23 14 16 1 24 14 22 1 25 16 21 1 26 16 17 2 27 17 18 1 28 17 32 1 29 18 19 1 30 18 33 1 31 18 34 1 32 19 20 2 33 19 35 1 34 20 21 1 35 20 36 1 36 21 37 1 37 21 38 1 38 22 39 1 39 22 40 1 40 22 43 1 41 23 24 1 42 24 41 1 43 24 42 1 44 25 26 2 45 25 27 1 @MOLECULE ZINC00896634 34 36 0 0 0 SMALL USER_CHARGES 9-chloro-4-hydroxy-2-methyl-6-phenyl-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraen-3-one @ATOM 1 C1 -1.3201 -0.6354 -0.0785 C.3 1 <0> 0.0559 2 N1 -0.0162 0.0292 -0.0122 N.am 1 <0> -0.5452 3 C2 1.1111 -0.7775 0.0217 C.ar 1 <0> 0.2006 4 C3 1.0504 -1.9313 0.8060 C.ar 1 <0> -0.1313 5 C4 2.1297 -2.7830 0.8878 C.ar 1 <0> -0.0642 6 C5 3.2918 -2.5019 0.1862 C.ar 1 <0> -0.0521 7 C6 3.3697 -1.3686 -0.5911 C.ar 1 <0> -0.0523 8 C7 2.2789 -0.4902 -0.6818 C.ar 1 <0> -0.1150 9 C8 2.4331 0.7036 -1.5279 C.2 1 <0> 0.3038 10 N2 1.9978 1.8767 -1.2314 N.2 1 <0> -0.5317 11 C9 1.2789 2.1415 0.0149 C.3 1 <0> 0.2440 12 H1 1.0586 3.2063 0.0902 H 1 <0> 0.1311 13 C10 -0.0067 1.3601 0.0103 C.2 1 <0> 0.5221 14 O1 -1.0616 1.9584 0.0224 O.2 1 <0> -0.5045 15 O2 2.0810 1.7366 1.1261 O.3 1 <0> -0.5607 16 C11 3.1426 0.5419 -2.8183 C.ar 1 <0> -0.0793 17 C12 3.7469 1.6413 -3.4277 C.ar 1 <0> -0.0650 18 C13 4.4116 1.4831 -4.6264 C.ar 1 <0> -0.1273 19 C14 4.4687 0.2396 -5.2301 C.ar 1 <0> -0.0953 20 C15 3.8663 -0.8536 -4.6334 C.ar 1 <0> -0.1244 21 C16 3.2040 -0.7093 -3.4316 C.ar 1 <0> -0.0867 22 Cl1 4.6493 -3.5791 0.2885 Cl 1 <0> -0.0552 23 H2 -2.1100 0.1154 -0.0994 H 1 <0> 0.1030 24 H3 -1.3726 -1.2433 -0.9817 H 1 <0> 0.0749 25 H4 -1.4479 -1.2728 0.7964 H 1 <0> 0.0760 26 H5 0.1484 -2.1575 1.3550 H 1 <0> 0.1439 27 H6 2.0702 -3.6717 1.4986 H 1 <0> 0.1459 28 H7 4.2775 -1.1534 -1.1351 H 1 <0> 0.1463 29 H8 2.9267 2.2011 1.1906 H 1 <0> 0.3949 30 H9 3.6988 2.6135 -2.9597 H 1 <0> 0.1346 31 H10 4.8837 2.3328 -5.0971 H 1 <0> 0.1292 32 H11 4.9860 0.1217 -6.1708 H 1 <0> 0.1273 33 H12 3.9143 -1.8219 -5.1094 H 1 <0> 0.1296 34 H13 2.7344 -1.5635 -2.9665 H 1 <0> 0.1274 @BOND 1 1 2 1 2 1 23 1 3 1 24 1 4 1 25 1 5 2 13 am 6 2 3 1 7 3 8 ar 8 3 4 ar 9 4 5 ar 10 4 26 1 11 5 6 ar 12 5 27 1 13 6 7 ar 14 6 22 1 15 7 8 ar 16 7 28 1 17 8 9 1 18 9 10 2 19 9 16 1 20 10 11 1 21 11 12 1 22 11 13 1 23 11 15 1 24 13 14 2 25 15 29 1 26 16 21 ar 27 16 17 ar 28 17 18 ar 29 17 30 1 30 18 19 ar 31 18 31 1 32 19 20 ar 33 19 32 1 34 20 21 ar 35 20 33 1 36 21 34 1 @MOLECULE ZINC03977764 84 86 0 0 0 SMALL USER_CHARGES 4-cyclohexyl-1-[2-[(2-methyl-1-propanoyloxy-propoxy)-(4-phenylbutyl)phosphoryl]acetyl]-pyrrolidine-2-carboxylic acid @ATOM 1 C1 0.3615 1.9175 -0.8227 C.3 1 <0> -0.1408 2 C2 0.3416 0.3920 -0.9384 C.3 1 <0> -0.1160 3 C3 -1.0464 -0.1160 -0.6445 C.2 1 <0> 0.4450 4 O1 -1.9292 0.6623 -0.3706 O.2 1 <0> -0.4740 5 O2 -1.3021 -1.4330 -0.6870 O.3 1 <0> -0.3479 6 C4 -2.6613 -1.8505 -0.3928 C.3 1 <0> 0.3060 7 H1 -2.9916 -1.3846 0.5356 H 1 <0> 0.1289 8 C5 -2.7064 -3.3725 -0.2438 C.3 1 <0> -0.0899 9 H2 -2.3400 -3.8382 -1.1587 H 1 <0> 0.0715 10 C6 -1.8246 -3.7961 0.9325 C.3 1 <0> -0.1547 11 C7 -4.1476 -3.8174 0.0130 C.3 1 <0> -0.1564 12 O3 -3.5239 -1.4505 -1.4597 O.3 1 <0> -0.7518 13 P1 -5.0159 -0.8951 -1.2197 P.3 1 <0> 2.4430 14 O4 -5.8072 -1.9078 -0.4857 O.2 1 <0> -0.9717 15 C8 -5.8043 -0.5568 -2.8282 C.3 1 <0> -0.7444 16 C9 -5.9794 -1.8683 -3.5963 C.3 1 <0> -0.1096 17 C10 -6.6411 -1.5843 -4.9463 C.3 1 <0> -0.1090 18 C11 -6.8161 -2.8959 -5.7144 C.3 1 <0> -0.0869 19 C12 -7.4679 -2.6162 -7.0441 C.ar 1 <0> -0.0782 20 C13 -8.8454 -2.6410 -7.1574 C.ar 1 <0> -0.1185 21 C14 -9.4434 -2.3797 -8.3760 C.ar 1 <0> -0.1188 22 C15 -8.6636 -2.1038 -9.4836 C.ar 1 <0> -0.1285 23 C16 -7.2860 -2.0841 -9.3714 C.ar 1 <0> -0.1192 24 C17 -6.6881 -2.3403 -8.1516 C.ar 1 <0> -0.1195 25 C18 -4.9421 0.6428 -0.2436 C.3 1 <0> -0.7814 26 C19 -4.4774 0.3282 1.1550 C.2 1 <0> 0.5404 27 O5 -3.2973 0.3843 1.4289 O.2 1 <0> -0.5000 28 N1 -5.3733 -0.0154 2.1015 N.am 1 <0> -0.5808 29 C20 -6.8146 -0.2336 1.8815 C.3 1 <0> 0.0937 30 C21 -7.2548 -1.1687 3.0355 C.3 1 <0> -0.0875 31 H3 -7.0101 -2.2070 2.8119 H 1 <0> 0.0994 32 C22 -6.3967 -0.6353 4.2131 C.3 1 <0> -0.1044 33 C23 -5.0740 -0.2408 3.5232 C.3 1 <0> 0.0897 34 H4 -4.6839 0.6740 3.9694 H 1 <0> 0.0658 35 C24 -4.0674 -1.3533 3.6648 C.2 1 <0> 0.4711 36 O6 -3.9272 -2.1582 2.7747 O.co2 1 <0> -0.6080 37 C25 -8.7480 -1.0113 3.3296 C.3 1 <0> -0.0724 38 H5 -8.9594 0.0254 3.5918 H 1 <0> 0.0656 39 C26 -9.1367 -1.9218 4.4962 C.3 1 <0> -0.1154 40 C27 -10.6299 -1.7644 4.7903 C.3 1 <0> -0.1178 41 C28 -11.4377 -2.1516 3.5500 C.3 1 <0> -0.1190 42 C29 -11.0489 -1.2411 2.3835 C.3 1 <0> -0.1185 43 C30 -9.5557 -1.3985 2.0893 C.3 1 <0> -0.1166 44 H6 1.3654 2.2849 -1.0353 H 1 <0> 0.0645 45 H7 -0.3410 2.3454 -1.5379 H 1 <0> 0.0589 46 H8 0.0743 2.2091 0.1875 H 1 <0> 0.0669 47 H9 0.6288 0.1005 -1.9487 H 1 <0> 0.0994 48 H10 1.0441 -0.0358 -0.2232 H 1 <0> 0.1027 49 H11 -2.1910 -3.3305 1.8474 H 1 <0> 0.0946 50 H12 -1.8567 -4.8805 1.0387 H 1 <0> 0.0550 51 H13 -0.7978 -3.4792 0.7496 H 1 <0> 0.0476 52 H14 -4.7456 -3.6464 -0.8821 H 1 <0> 0.0647 53 H15 -4.1614 -4.8784 0.2620 H 1 <0> 0.0487 54 H16 -4.5625 -3.2442 0.8421 H 1 <0> 0.1080 55 H17 -6.7797 -0.0981 -2.6654 H 1 <0> 0.1117 56 H18 -5.1758 0.1213 -3.4054 H 1 <0> 0.0939 57 H19 -5.0040 -2.3270 -3.7591 H 1 <0> 0.0750 58 H20 -6.6079 -2.5464 -3.0190 H 1 <0> 0.0915 59 H21 -7.6164 -1.1257 -4.7835 H 1 <0> 0.0637 60 H22 -6.0125 -0.9063 -5.5235 H 1 <0> 0.0602 61 H23 -5.8408 -3.3546 -5.8772 H 1 <0> 0.0761 62 H24 -7.4447 -3.5740 -5.1371 H 1 <0> 0.0789 63 H25 -9.4545 -2.8609 -6.2931 H 1 <0> 0.1226 64 H26 -10.5197 -2.3954 -8.4637 H 1 <0> 0.1208 65 H27 -9.1307 -1.9040 -10.4366 H 1 <0> 0.1194 66 H28 -6.6767 -1.8690 -10.2368 H 1 <0> 0.1203 67 H29 -5.6118 -2.3253 -8.0641 H 1 <0> 0.1211 68 H30 -4.2436 1.3367 -0.7111 H 1 <0> 0.1292 69 H31 -5.9327 1.0959 -0.2041 H 1 <0> 0.1184 70 H32 -7.3538 0.7123 1.9331 H 1 <0> 0.0485 71 H33 -6.9828 -0.7133 0.9173 H 1 <0> 0.0979 72 H34 -6.8698 0.2323 4.6729 H 1 <0> 0.0626 73 H35 -6.2279 -1.4180 4.9526 H 1 <0> 0.0819 74 H36 -8.9253 -2.9584 4.2340 H 1 <0> 0.0656 75 H37 -8.5613 -1.6459 5.3798 H 1 <0> 0.0644 76 H38 -10.8413 -0.7277 5.0525 H 1 <0> 0.0572 77 H39 -10.9068 -2.4130 5.6214 H 1 <0> 0.0574 78 H40 -12.5014 -2.0395 3.7596 H 1 <0> 0.0538 79 H41 -11.2263 -3.1883 3.2878 H 1 <0> 0.0619 80 H42 -11.2603 -0.2045 2.6456 H 1 <0> 0.0563 81 H43 -11.6244 -1.5170 1.4998 H 1 <0> 0.0571 82 H44 -9.2788 -0.7499 1.2582 H 1 <0> 0.0619 83 H45 -9.3444 -2.4352 1.8271 H 1 <0> 0.0703 84 O7 -3.3264 -1.4500 4.7799 O.co2 1 <0> -0.7730 @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 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 10 1 16 8 11 1 17 10 49 1 18 10 50 1 19 10 51 1 20 11 52 1 21 11 53 1 22 11 54 1 23 12 13 1 24 13 14 2 25 13 15 1 26 13 25 1 27 15 16 1 28 15 55 1 29 15 56 1 30 16 17 1 31 16 57 1 32 16 58 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 24 ar 40 19 20 ar 41 20 21 ar 42 20 63 1 43 21 22 ar 44 21 64 1 45 22 23 ar 46 22 65 1 47 23 24 ar 48 23 66 1 49 24 67 1 50 25 26 1 51 25 68 1 52 25 69 1 53 26 27 2 54 26 28 am 55 28 33 1 56 28 29 1 57 29 30 1 58 29 70 1 59 29 71 1 60 30 31 1 61 30 32 1 62 30 37 1 63 32 33 1 64 32 72 1 65 32 73 1 66 33 34 1 67 33 35 1 68 35 36 2 69 35 84 1 70 37 38 1 71 37 43 1 72 37 39 1 73 39 40 1 74 39 74 1 75 39 75 1 76 40 41 1 77 40 76 1 78 40 77 1 79 41 42 1 80 41 78 1 81 41 79 1 82 42 43 1 83 42 80 1 84 42 81 1 85 43 82 1 86 43 83 1 @MOLECULE ZINC32709485 49 51 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0439 2.3575 -2.1286 C.3 1 <0> -0.1891 2 C2 -0.0345 0.8826 -1.7219 C.3 1 <0> -0.0184 3 N1 0.9312 0.1516 -2.5532 N.4 1 <0> -0.3831 4 C3 2.2877 0.6408 -2.2729 C.3 1 <0> -0.0207 5 C4 2.6135 0.4215 -0.7941 C.3 1 <0> -0.1908 6 C5 0.8547 -1.2829 -2.2460 C.3 1 <0> 0.0374 7 C6 1.7457 -2.0472 -3.1909 C.ar 1 <0> -0.1502 8 C7 2.9536 -2.5487 -2.7473 C.ar 1 <0> -0.0858 9 C8 3.7745 -3.2530 -3.6182 C.ar 1 <0> 0.1194 10 C9 3.3797 -3.4524 -4.9350 C.ar 1 <0> -0.0978 11 C10 2.1718 -2.9504 -5.3768 C.ar 1 <0> -0.1069 12 C11 1.3498 -2.2517 -4.5044 C.ar 1 <0> 0.1342 13 O1 0.1577 -1.7624 -4.9388 O.3 1 <0> -0.4857 14 N2 4.9989 -3.7611 -3.1697 N.pl3 1 <0> -0.6277 15 C12 5.4262 -5.0117 -3.5896 C.ar 1 <0> 0.3473 16 C13 4.5922 -5.8445 -4.3202 C.ar 1 <0> -0.2647 17 C14 5.0490 -7.0902 -4.7264 C.ar 1 <0> 0.2428 18 N3 6.2587 -7.5123 -4.4391 N.ar 1 <0> -0.4950 19 C15 7.1166 -6.7622 -3.7381 C.ar 1 <0> 0.1846 20 C16 6.7293 -5.4762 -3.2911 C.ar 1 <0> -0.1258 21 C17 7.6338 -4.6924 -2.5614 C.ar 1 <0> -0.0507 22 C18 8.8796 -5.1742 -2.2934 C.ar 1 <0> -0.0948 23 C19 9.2666 -6.4380 -2.7362 C.ar 1 <0> 0.0441 24 C20 8.4078 -7.2290 -3.4385 C.ar 1 <0> -0.1388 25 Cl1 10.8626 -7.0182 -2.3760 Cl 1 <0> 0.0018 26 H1 0.9508 2.7800 -1.9866 H 1 <0> 0.0807 27 H2 -0.3289 2.4435 -3.1772 H 1 <0> 0.0815 28 H3 -0.7604 2.9000 -1.5118 H 1 <0> 0.1109 29 H4 0.2505 0.7967 -0.6733 H 1 <0> 0.1350 30 H5 -1.0292 0.4602 -1.8638 H 1 <0> 0.1351 31 H6 3.0045 0.0962 -2.8875 H 1 <0> 0.1243 32 H7 2.3453 1.7045 -2.5038 H 1 <0> 0.1366 33 H8 1.9076 0.9805 -0.1798 H 1 <0> 0.0878 34 H9 2.5384 -0.6402 -0.5591 H 1 <0> 0.0769 35 H10 3.6266 0.7681 -0.5900 H 1 <0> 0.1076 36 H11 1.1822 -1.4527 -1.2203 H 1 <0> 0.1433 37 H12 -0.1741 -1.6245 -2.3602 H 1 <0> 0.1493 38 H13 3.2599 -2.3928 -1.7234 H 1 <0> 0.1483 39 H14 4.0177 -3.9997 -5.6131 H 1 <0> 0.1511 40 H15 1.8649 -3.1050 -6.4006 H 1 <0> 0.1583 41 H16 0.2085 -0.8672 -5.3011 H 1 <0> 0.3986 42 H17 5.5487 -3.2385 -2.5651 H 1 <0> 0.4303 43 H18 3.5915 -5.5253 -4.5715 H 1 <0> 0.1840 44 H19 4.3909 -7.7308 -5.2946 H 1 <0> 0.2141 45 H20 7.3448 -3.7116 -2.2138 H 1 <0> 0.1546 46 H21 9.5759 -4.5695 -1.7314 H 1 <0> 0.1658 47 H22 8.7225 -8.2060 -3.7747 H 1 <0> 0.1716 48 H23 0.7153 0.2988 -3.5278 H 1 <0> 0.4175 49 H24 6.5374 -8.3905 -4.7426 H 1 <0> 0.4510 @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 6 1 10 3 48 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 33 1 15 5 34 1 16 5 35 1 17 6 7 1 18 6 36 1 19 6 37 1 20 7 12 ar 21 7 8 ar 22 8 9 ar 23 8 38 1 24 9 10 ar 25 9 14 1 26 10 11 ar 27 10 39 1 28 11 12 ar 29 11 40 1 30 12 13 1 31 13 41 1 32 14 15 1 33 14 42 1 34 15 20 ar 35 15 16 ar 36 16 17 ar 37 16 43 1 38 17 18 ar 39 17 44 1 40 18 19 ar 41 18 49 1 42 19 24 ar 43 19 20 ar 44 20 21 ar 45 21 22 ar 46 21 45 1 47 22 23 ar 48 22 46 1 49 23 24 ar 50 23 25 1 51 24 47 1 @MOLECULE ZINC00056445 42 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0178 1.4648 0.0101 C.3 1 <0> -0.0420 2 N1 0.0021 -0.0041 0.0020 N.4 1 <0> -0.3964 3 C2 0.8161 -0.5105 -1.1349 C.3 1 <0> 0.0342 4 H1 0.5999 0.0167 -2.0641 H 1 <0> 0.1494 5 C3 2.2783 -0.3085 -0.6748 C.3 1 <0> -0.1421 6 C4 2.2125 -0.3178 0.8666 C.3 1 <0> -0.1363 7 C5 0.7165 -0.5247 1.1979 C.3 1 <0> 0.0335 8 H2 0.4216 -0.0088 2.1117 H 1 <0> 0.1539 9 C6 0.4542 -2.0378 1.2624 C.3 1 <0> -0.1365 10 C7 1.0777 -2.7020 0.0315 C.3 1 <0> 0.0709 11 C8 0.5490 -2.0198 -1.2498 C.3 1 <0> -0.1587 12 O1 2.4998 -2.5768 0.0930 O.3 1 <0> -0.3311 13 C9 3.2227 -3.5502 -0.4830 C.2 1 <0> 0.4285 14 O2 2.6664 -4.4778 -1.0216 O.2 1 <0> -0.4787 15 C10 4.7281 -3.4861 -0.4580 C.3 1 <0> 0.1660 16 H3 5.0706 -3.3879 0.5721 H 1 <0> 0.1488 17 C11 5.1936 -2.2965 -1.2576 C.ar 1 <0> -0.1341 18 C12 5.2488 -2.3695 -2.6369 C.ar 1 <0> -0.1072 19 C13 5.6757 -1.2783 -3.3703 C.ar 1 <0> -0.1115 20 C14 6.0471 -0.1139 -2.7244 C.ar 1 <0> -0.1040 21 C15 5.9911 -0.0406 -1.3452 C.ar 1 <0> -0.1164 22 C16 5.5600 -1.1303 -0.6120 C.ar 1 <0> -0.0953 23 O3 5.2654 -4.6819 -1.0267 O.3 1 <0> -0.5158 24 H4 1.0047 1.8421 0.0024 H 1 <0> 0.1213 25 H5 -0.5450 1.8259 -0.8730 H 1 <0> 0.1212 26 H6 -0.5280 1.8163 0.9069 H 1 <0> 0.1224 27 H7 2.9049 -1.1254 -1.0327 H 1 <0> 0.1236 28 H8 2.6598 0.6479 -1.0324 H 1 <0> 0.0909 29 H9 2.8067 -1.1393 1.2667 H 1 <0> 0.1291 30 H10 2.5615 0.6340 1.2670 H 1 <0> 0.0935 31 H11 0.9046 -2.4482 2.1662 H 1 <0> 0.1236 32 H12 -0.6201 -2.2220 1.2718 H 1 <0> 0.1082 33 H13 0.8079 -3.7580 0.0136 H 1 <0> 0.1128 34 H14 -0.5216 -2.1938 -1.3579 H 1 <0> 0.1069 35 H15 1.0749 -2.4186 -2.1172 H 1 <0> 0.1148 36 H16 4.9586 -3.2792 -3.1415 H 1 <0> 0.1229 37 H17 5.7195 -1.3357 -4.4479 H 1 <0> 0.1300 38 H18 6.3814 0.7383 -3.2974 H 1 <0> 0.1290 39 H19 6.2816 0.8690 -0.8405 H 1 <0> 0.1296 40 H20 5.5127 -1.0718 0.4654 H 1 <0> 0.1290 41 H21 5.0015 -4.8340 -1.9445 H 1 <0> 0.3886 42 H22 -0.9367 -0.3716 -0.0389 H 1 <0> 0.4235 @BOND 1 1 2 1 2 1 24 1 3 1 25 1 4 1 26 1 5 2 7 1 6 2 3 1 7 2 42 1 8 3 4 1 9 3 11 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 9 10 1 20 9 31 1 21 9 32 1 22 10 11 1 23 10 12 1 24 10 33 1 25 11 34 1 26 11 35 1 27 12 13 1 28 13 14 2 29 13 15 1 30 15 16 1 31 15 17 1 32 15 23 1 33 17 22 ar 34 17 18 ar 35 18 19 ar 36 18 36 1 37 19 20 ar 38 19 37 1 39 20 21 ar 40 20 38 1 41 21 22 ar 42 21 39 1 43 22 40 1 44 23 41 1 @MOLECULE ZINC00056435 27 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0167 1.3794 0.0096 C.ar 1 <0> -0.0955 2 C2 1.1696 2.0873 0.0021 C.ar 1 <0> -0.1327 3 C3 2.3802 1.4101 -0.0131 C.ar 1 <0> 0.1154 4 C4 2.3970 0.0230 -0.0207 C.ar 1 <0> -0.0921 5 C5 1.2086 -0.6813 -0.0132 C.ar 1 <0> -0.0780 6 C6 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0437 7 Cl1 -1.4900 -0.8913 0.0115 Cl 1 <0> -0.0649 8 C7 3.7107 -0.7151 -0.0378 C.3 1 <0> -0.0318 9 C8 4.2234 -0.8608 1.3718 C.ar 1 <0> -0.0928 10 C9 5.1184 0.0604 1.8805 C.ar 1 <0> -0.0970 11 C10 5.5894 -0.0730 3.1746 C.ar 1 <0> -0.0416 12 C11 5.1652 -1.1288 3.9618 C.ar 1 <0> -0.0958 13 C12 4.2706 -2.0523 3.4566 C.ar 1 <0> -0.1290 14 C13 3.7925 -1.9169 2.1614 C.ar 1 <0> 0.1191 15 O1 2.9076 -2.8211 1.6646 O.3 1 <0> -0.4902 16 Cl2 6.7145 1.0857 3.8114 Cl 1 <0> -0.0629 17 O2 3.5485 2.1048 -0.0210 O.3 1 <0> -0.4918 18 H1 -0.9593 1.9063 0.0260 H 1 <0> 0.1381 19 H2 1.1546 3.1671 0.0077 H 1 <0> 0.1393 20 H3 1.2212 -1.7612 -0.0191 H 1 <0> 0.1425 21 H4 3.5670 -1.7027 -0.4760 H 1 <0> 0.0891 22 H5 4.4339 -0.1560 -0.6314 H 1 <0> 0.0947 23 H6 5.4509 0.8850 1.2674 H 1 <0> 0.1403 24 H7 5.5339 -1.2313 4.9717 H 1 <0> 0.1389 25 H8 3.9402 -2.8767 4.0711 H 1 <0> 0.1402 26 H9 3.3220 -3.5768 1.2260 H 1 <0> 0.3928 27 H10 3.8951 2.3013 0.8601 H 1 <0> 0.3894 @BOND 1 1 6 ar 2 1 2 ar 3 1 18 1 4 2 3 ar 5 2 19 1 6 3 4 ar 7 3 17 1 8 4 5 ar 9 4 8 1 10 5 6 ar 11 5 20 1 12 6 7 1 13 8 9 1 14 8 21 1 15 8 22 1 16 9 14 ar 17 9 10 ar 18 10 11 ar 19 10 23 1 20 11 12 ar 21 11 16 1 22 12 13 ar 23 12 24 1 24 13 14 ar 25 13 25 1 26 14 15 1 27 15 26 1 28 17 27 1 @MOLECULE ZINC03831006 31 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1240 2 C2 1.4167 2.0553 -0.0004 C.3 1 <0> -0.1156 3 C3 2.1328 1.5619 -1.2592 C.3 1 <0> -0.1272 4 C4 2.1536 0.0321 -1.2676 C.3 1 <0> 0.1548 5 C5 0.7182 -0.4975 -1.2568 C.3 1 <0> -0.1311 6 C6 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1170 7 N1 2.8393 -0.4404 -2.4730 N.am 1 <0> -0.7141 8 C7 3.4244 -1.6545 -2.4833 C.2 1 <0> 0.7151 9 O1 3.3831 -2.3571 -1.4931 O.2 1 <0> -0.5342 10 N2 4.0552 -2.0891 -3.5922 N.am 1 <0> -0.4238 11 C8 4.6912 -3.4088 -3.6034 C.3 1 <0> 0.0550 12 C9 3.6822 -4.4572 -4.0764 C.3 1 <0> -0.0465 13 Cl1 4.4649 -6.0814 -4.0902 Cl 1 <0> -0.1501 14 N3 4.0990 -1.3431 -4.6436 N.2 1 <0> -0.1304 15 O2 4.6691 -1.7359 -5.6457 O.2 1 <0> 0.0653 16 H1 -0.5289 1.8773 0.9072 H 1 <0> 0.0676 17 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0642 18 H3 1.4019 3.1452 0.0056 H 1 <0> 0.0716 19 H4 1.9439 1.6943 0.8826 H 1 <0> 0.0673 20 H5 1.6057 1.9230 -2.1423 H 1 <0> 0.0714 21 H6 3.1554 1.9392 -1.2670 H 1 <0> 0.0713 22 H7 2.6808 -0.3290 -0.3846 H 1 <0> 0.0947 23 H8 0.1910 -0.1364 -2.1398 H 1 <0> 0.0662 24 H9 0.7330 -1.5874 -1.2628 H 1 <0> 0.0675 25 H10 0.5293 -0.3651 0.8851 H 1 <0> 0.0666 26 H11 -1.0205 -0.3814 0.0098 H 1 <0> 0.0686 27 H12 2.8723 0.1206 -3.2636 H 1 <0> 0.4088 28 H13 5.5451 -3.3949 -4.2806 H 1 <0> 0.1229 29 H14 5.0292 -3.6578 -2.5975 H 1 <0> 0.1161 30 H15 2.8282 -4.4711 -3.3992 H 1 <0> 0.0978 31 H16 3.3441 -4.2082 -5.0823 H 1 <0> 0.1012 @BOND 1 1 6 1 2 1 2 1 3 1 16 1 4 1 17 1 5 2 3 1 6 2 18 1 7 2 19 1 8 3 4 1 9 3 20 1 10 3 21 1 11 4 5 1 12 4 7 1 13 4 22 1 14 5 6 1 15 5 23 1 16 5 24 1 17 6 25 1 18 6 26 1 19 7 8 am 20 7 27 1 21 8 9 2 22 8 10 am 23 10 11 1 24 10 14 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 14 15 2 @MOLECULE ZINC00001051 29 31 0 0 0 SMALL USER_CHARGES 9-bromo-6-(2-pyridyl)-2,5-diazabicyclo[5.4.0]undeca-5,7,9,11-tetraen-3-one @ATOM 1 C1 -2.7558 2.5532 4.6781 C.ar 1 <0> -0.0800 2 C2 -2.8629 3.9017 4.9844 C.ar 1 <0> -0.1528 3 C3 -2.2933 4.8372 4.1378 C.ar 1 <0> 0.1014 4 N1 -1.6537 4.4633 3.0498 N.ar 1 <0> -0.4627 5 C4 -1.5289 3.1840 2.7209 C.ar 1 <0> 0.1384 6 C5 -2.0819 2.1891 3.5242 C.ar 1 <0> -0.1174 7 C6 -0.7997 2.8104 1.4846 C.2 1 <0> 0.2795 8 N2 -0.7017 1.5597 1.2077 N.2 1 <0> -0.4847 9 C7 -0.0127 1.0858 0.0080 C.3 1 <0> 0.0257 10 C8 -0.7449 1.5864 -1.2071 C.2 1 <0> 0.5120 11 O1 -1.2501 0.7850 -1.9643 O.2 1 <0> -0.5111 12 N3 -0.8530 2.8864 -1.4724 N.am 1 <0> -0.6626 13 C9 -0.2799 3.9033 -0.7241 C.ar 1 <0> 0.1888 14 C10 -0.2406 3.8995 0.6691 C.ar 1 <0> -0.1232 15 C11 0.3580 4.9752 1.3425 C.ar 1 <0> 0.0028 16 C12 0.9033 6.0247 0.6380 C.ar 1 <0> -0.1138 17 C13 0.8642 6.0246 -0.7470 C.ar 1 <0> -0.0447 18 C14 0.2795 4.9754 -1.4218 C.ar 1 <0> -0.1448 19 Br1 1.7055 7.4672 1.5609 Br 1 <0> -0.0364 20 H1 -3.1917 1.8043 5.3227 H 1 <0> 0.1417 21 H2 -3.3852 4.2188 5.8749 H 1 <0> 0.1408 22 H3 -2.3744 5.8880 4.3734 H 1 <0> 0.1640 23 H4 -1.9829 1.1484 3.2530 H 1 <0> 0.1499 24 H5 0.0021 -0.0041 0.0020 H 1 <0> 0.1370 25 H6 1.0093 1.4648 0.0003 H 1 <0> 0.0987 26 H7 -1.3731 3.1422 -2.2502 H 1 <0> 0.4145 27 H8 0.3908 4.9800 2.4220 H 1 <0> 0.1512 28 H9 1.2926 6.8484 -1.2985 H 1 <0> 0.1443 29 H10 0.2534 4.9824 -2.5014 H 1 <0> 0.1434 @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 5 6 ar 10 5 7 1 11 6 23 1 12 7 14 1 13 7 8 2 14 8 9 1 15 9 10 1 16 9 24 1 17 9 25 1 18 10 11 2 19 10 12 am 20 12 13 1 21 12 26 1 22 13 18 ar 23 13 14 ar 24 14 15 ar 25 15 16 ar 26 15 27 1 27 16 17 ar 28 16 19 1 29 17 18 ar 30 17 28 1 31 18 29 1 @MOLECULE ZINC00056427 32 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1824 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1066 3 N1 -1.3723 -0.5112 0.0124 N.am 1 <0> -0.5704 4 C3 -2.0398 -0.7467 -1.1935 C.ar 1 <0> 0.1365 5 C4 -1.9608 -1.9935 -1.8010 C.ar 1 <0> -0.1065 6 C5 -2.6215 -2.2229 -2.9916 C.ar 1 <0> -0.1183 7 C6 -3.3614 -1.2130 -3.5793 C.ar 1 <0> -0.1106 8 C7 -3.4421 0.0292 -2.9774 C.ar 1 <0> -0.1153 9 C8 -2.7879 0.2636 -1.7837 C.ar 1 <0> -0.0754 10 C9 -2.8815 1.6159 -1.1251 C.3 1 <0> -0.1147 11 C10 -1.9934 -0.7507 1.1843 C.2 1 <0> 0.5507 12 O1 -3.1344 -1.1717 1.1930 O.2 1 <0> -0.5317 13 C11 -1.2914 -0.5030 2.4526 C.2 1 <0> -0.2322 14 C12 -1.9043 -0.7394 3.6092 C.2 1 <0> -0.0552 15 C13 -1.1850 -0.4856 4.9089 C.3 1 <0> -0.1374 16 H1 1.0039 1.9031 0.0027 H 1 <0> 0.0698 17 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0681 18 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0605 19 H4 0.5123 -0.3556 -0.8948 H 1 <0> 0.0813 20 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0861 21 H6 -1.3829 -2.7824 -1.3427 H 1 <0> 0.1225 22 H7 -2.5601 -3.1919 -3.4645 H 1 <0> 0.1266 23 H8 -3.8769 -1.3949 -4.5108 H 1 <0> 0.1258 24 H9 -4.0207 0.8157 -3.4389 H 1 <0> 0.1264 25 H10 -2.0741 2.2527 -1.4865 H 1 <0> 0.0751 26 H11 -3.8409 2.0727 -1.3680 H 1 <0> 0.0671 27 H12 -2.7973 1.5004 -0.0445 H 1 <0> 0.0650 28 H13 -0.2782 -0.1292 2.4450 H 1 <0> 0.1303 29 H14 -2.9176 -1.1132 3.6169 H 1 <0> 0.1260 30 H15 -1.8416 -0.7352 5.7424 H 1 <0> 0.0712 31 H16 -0.2885 -1.1039 4.9548 H 1 <0> 0.0773 32 H17 -0.9045 0.5660 4.9696 H 1 <0> 0.0773 @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 11 am 10 4 9 ar 11 4 5 ar 12 5 6 ar 13 5 21 1 14 6 7 ar 15 6 22 1 16 7 8 ar 17 7 23 1 18 8 9 ar 19 8 24 1 20 9 10 1 21 10 25 1 22 10 26 1 23 10 27 1 24 11 12 2 25 11 13 1 26 13 14 2 27 13 28 1 28 14 15 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @MOLECULE ZINC03831004 53 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0561 1.2782 -0.1578 C.3 1 <0> -0.0599 2 N1 0.0581 -0.1906 -0.1799 N.4 1 <0> -0.3789 3 C2 0.5141 -0.6580 -1.4945 C.3 1 <0> 0.0348 4 H1 -0.1236 -0.2355 -2.2711 H 1 <0> 0.1392 5 C3 0.4410 -2.1855 -1.5505 C.3 1 <0> -0.1577 6 C4 1.3383 -2.7743 -0.4581 C.3 1 <0> -0.1317 7 C5 0.9005 -2.2218 0.9014 C.3 1 <0> -0.1475 8 C6 0.9565 -0.6930 0.8665 C.3 1 <0> 0.0330 9 H2 1.9763 -0.3720 0.6541 H 1 <0> 0.1427 10 C7 0.5201 -0.1362 2.2231 C.3 1 <0> -0.1963 11 C8 1.5069 -0.5590 3.2806 C.2 1 <0> 0.4114 12 O1 2.4380 -1.2786 2.9881 O.2 1 <0> -0.4398 13 C9 1.3406 -0.0985 4.6685 C.ar 1 <0> -0.1847 14 C10 0.2647 0.7267 5.0110 C.ar 1 <0> -0.0758 15 C11 0.1155 1.1536 6.3137 C.ar 1 <0> -0.1303 16 C12 1.0269 0.7674 7.2810 C.ar 1 <0> -0.0737 17 C13 2.0945 -0.0488 6.9498 C.ar 1 <0> -0.1277 18 C14 2.2543 -0.4887 5.6528 C.ar 1 <0> -0.0531 19 C15 1.9590 -0.2092 -1.7217 C.3 1 <0> -0.1792 20 C16 2.3881 -0.5725 -3.1446 C.3 1 <0> 0.1619 21 H3 1.6624 -0.1769 -3.8552 H 1 <0> 0.1169 22 C17 3.7437 0.0219 -3.4277 C.ar 1 <0> -0.1337 23 C18 4.8881 -0.6589 -3.0564 C.ar 1 <0> -0.1107 24 C19 6.1316 -0.1137 -3.3161 C.ar 1 <0> -0.1124 25 C20 6.2307 1.1121 -3.9474 C.ar 1 <0> -0.1081 26 C21 5.0863 1.7924 -4.3195 C.ar 1 <0> -0.1138 27 C22 3.8429 1.2452 -4.0637 C.ar 1 <0> -0.1090 28 O2 2.4550 -1.9941 -3.2736 O.3 1 <0> -0.5438 29 H4 1.0819 1.6437 -0.2064 H 1 <0> 0.1229 30 H5 -0.5044 1.6537 -1.0139 H 1 <0> 0.1280 31 H6 -0.4106 1.6271 0.7634 H 1 <0> 0.1254 32 H7 -0.5879 -2.5068 -1.3887 H 1 <0> 0.0835 33 H8 0.7816 -2.5306 -2.5266 H 1 <0> 0.1438 34 H9 1.2462 -3.8604 -0.4569 H 1 <0> 0.0957 35 H10 2.3748 -2.4955 -0.6482 H 1 <0> 0.0770 36 H11 -0.1189 -2.5439 1.1140 H 1 <0> 0.0852 37 H12 1.5696 -2.5929 1.6777 H 1 <0> 0.1245 38 H13 0.4836 0.9521 2.1744 H 1 <0> 0.1224 39 H14 -0.4682 -0.5220 2.4733 H 1 <0> 0.1244 40 H15 -0.4471 1.0292 4.2572 H 1 <0> 0.1277 41 H16 -0.7146 1.7912 6.5797 H 1 <0> 0.1343 42 H17 0.9046 1.1050 8.2995 H 1 <0> 0.1346 43 H18 2.8017 -0.3456 7.7102 H 1 <0> 0.1361 44 H19 3.0853 -1.1292 5.3968 H 1 <0> 0.1367 45 H20 2.0300 0.8699 -1.5852 H 1 <0> 0.0973 46 H21 2.6117 -0.7096 -1.0064 H 1 <0> 0.0978 47 H22 4.8107 -1.6166 -2.5632 H 1 <0> 0.1192 48 H23 7.0257 -0.6452 -3.0254 H 1 <0> 0.1282 49 H24 7.2022 1.5384 -4.1496 H 1 <0> 0.1285 50 H25 5.1637 2.7502 -4.8124 H 1 <0> 0.1284 51 H26 2.9489 1.7750 -4.3577 H 1 <0> 0.1236 52 H27 3.0826 -2.4147 -2.6701 H 1 <0> 0.3793 53 H28 -0.8769 -0.5298 -0.0103 H 1 <0> 0.4232 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 8 1 6 2 3 1 7 2 53 1 8 3 4 1 9 3 5 1 10 3 19 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 36 1 19 7 37 1 20 8 9 1 21 8 10 1 22 10 11 1 23 10 38 1 24 10 39 1 25 11 12 2 26 11 13 1 27 13 18 ar 28 13 14 ar 29 14 15 ar 30 14 40 1 31 15 16 ar 32 15 41 1 33 16 17 ar 34 16 42 1 35 17 18 ar 36 17 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 28 1 44 22 27 ar 45 22 23 ar 46 23 24 ar 47 23 47 1 48 24 25 ar 49 24 48 1 50 25 26 ar 51 25 49 1 52 26 27 ar 53 26 50 1 54 27 51 1 55 28 52 1 @MOLECULE ZINC03830200 58 58 0 0 0 SMALL USER_CHARGES 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxo-cyclopentyl]heptanoic acid @ATOM 1 C1 -0.7527 1.5927 -1.2315 C.3 1 <0> -0.1546 2 C2 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1246 3 C3 -0.7288 1.5792 1.2668 C.3 1 <0> -0.1224 4 C4 0.0111 1.0724 2.5063 C.3 1 <0> -0.1160 5 C5 -0.7050 1.5658 3.7651 C.3 1 <0> -0.1473 6 C6 0.0350 1.0590 5.0047 C.3 1 <0> 0.1393 7 H1 1.0808 1.3618 4.9527 H 1 <0> 0.1034 8 C7 -0.5966 1.6446 6.2413 C.2 1 <0> -0.1965 9 C8 -1.0192 0.8552 7.1975 C.2 1 <0> -0.1130 10 C9 -1.6508 1.4407 8.4341 C.3 1 <0> -0.0499 11 H2 -1.6338 2.5298 8.3924 H 1 <0> 0.0915 12 C10 -0.9303 0.9300 9.7076 C.3 1 <0> 0.1094 13 H3 -1.1306 1.5851 10.5554 H 1 <0> 0.0742 14 C11 -1.5796 -0.4601 9.9201 C.3 1 <0> -0.2107 15 C12 -3.0355 -0.2602 9.5377 C.2 1 <0> 0.3757 16 O1 -3.9715 -0.9247 9.9126 O.2 1 <0> -0.4259 17 C13 -3.0962 0.9272 8.5996 C.3 1 <0> -0.1331 18 H4 -3.6673 1.6554 8.9786 H 1 <0> 0.0984 19 C14 -3.6557 0.4937 7.2431 C.3 1 <0> -0.1010 20 C15 -5.1271 0.1047 7.3991 C.3 1 <0> -0.1307 21 C16 -5.6866 -0.3288 6.0426 C.3 1 <0> -0.1154 22 C17 -7.1580 -0.7178 6.1986 C.3 1 <0> -0.1198 23 C18 -7.7175 -1.1513 4.8421 C.3 1 <0> -0.0977 24 C19 -9.1890 -1.5403 4.9980 C.3 1 <0> -0.1585 25 C20 -9.7400 -1.9673 3.6620 C.2 1 <0> 0.4572 26 O2 -9.0288 -1.9610 2.6852 O.co2 1 <0> -0.6428 27 O3 0.4751 0.8051 9.4809 O.3 1 <0> -0.5478 28 O4 -0.0459 -0.3667 5.0580 O.3 1 <0> -0.5581 29 H5 -1.7753 1.2154 -1.2238 H 1 <0> 0.0558 30 H6 -0.7675 2.6825 -1.2255 H 1 <0> 0.0521 31 H7 -0.2425 1.2411 -2.1283 H 1 <0> 0.0520 32 H8 0.0021 -0.0041 0.0020 H 1 <0> 0.0612 33 H9 1.0099 1.4631 0.0003 H 1 <0> 0.0581 34 H10 -0.7436 2.6691 1.2728 H 1 <0> 0.0589 35 H11 -1.7514 1.2020 1.2746 H 1 <0> 0.0634 36 H12 0.0259 -0.0175 2.5003 H 1 <0> 0.0685 37 H13 1.0337 1.4497 2.4986 H 1 <0> 0.0586 38 H14 -0.7198 2.6557 3.7711 H 1 <0> 0.0707 39 H15 -1.7276 1.1885 3.7729 H 1 <0> 0.0688 40 H16 -0.7010 2.7151 6.3391 H 1 <0> 0.1128 41 H17 -0.9149 -0.2153 7.0996 H 1 <0> 0.1175 42 H18 -1.4702 -0.7367 10.8748 H 1 <0> 0.0846 43 H19 -1.1143 -1.2028 9.2721 H 1 <0> 0.1136 44 H20 -3.5709 1.3180 6.5350 H 1 <0> 0.0758 45 H21 -3.0907 -0.3621 6.8738 H 1 <0> 0.0675 46 H22 -5.2119 -0.7196 8.1072 H 1 <0> 0.0741 47 H23 -5.6921 0.9605 7.7684 H 1 <0> 0.0604 48 H24 -5.6018 0.4955 5.3344 H 1 <0> 0.0592 49 H25 -5.1216 -1.1846 5.6732 H 1 <0> 0.0592 50 H26 -7.2428 -1.5421 6.9067 H 1 <0> 0.0563 51 H27 -7.7230 0.1380 6.5679 H 1 <0> 0.0555 52 H28 -7.6327 -0.3270 4.1339 H 1 <0> 0.0579 53 H29 -7.1526 -2.0071 4.4727 H 1 <0> 0.0581 54 H30 -9.2737 -2.3646 5.7062 H 1 <0> 0.0613 55 H31 -9.7539 -0.6845 5.3674 H 1 <0> 0.0610 56 H32 0.9707 0.4886 10.2485 H 1 <0> 0.3789 57 H33 -0.9495 -0.7079 5.1057 H 1 <0> 0.3744 58 O5 -11.0209 -2.3545 3.5570 O.co2 1 <0> -0.7799 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 1 18 6 8 1 19 6 28 1 20 8 9 2 21 8 40 1 22 9 10 1 23 9 41 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 27 1 30 14 15 1 31 14 42 1 32 14 43 1 33 15 16 2 34 15 17 1 35 17 18 1 36 17 19 1 37 19 20 1 38 19 44 1 39 19 45 1 40 20 21 1 41 20 46 1 42 20 47 1 43 21 22 1 44 21 48 1 45 21 49 1 46 22 23 1 47 22 50 1 48 22 51 1 49 23 24 1 50 23 52 1 51 23 53 1 52 24 25 1 53 24 54 1 54 24 55 1 55 25 26 2 56 25 58 1 57 27 56 1 58 28 57 1 @MOLECULE ZINC00537811 36 38 0 0 0 SMALL USER_CHARGES 9-chloro-6-phenyl-2-(2,2,2-trifluoroethyl)-2,5-diazabicyclo[5.4.0]undeca-5,7,9,11-tetraen-3-one @ATOM 1 C1 3.6446 5.7272 -2.4306 C.ar 1 <0> -0.0973 2 C2 4.3170 5.7200 -1.2215 C.ar 1 <0> -0.1265 3 C3 4.3129 4.5874 -0.4334 C.ar 1 <0> -0.0669 4 C4 3.6292 3.4483 -0.8579 C.ar 1 <0> -0.0727 5 C5 2.9580 3.4599 -2.0804 C.ar 1 <0> -0.0887 6 C6 2.9642 4.6005 -2.8569 C.ar 1 <0> -0.1237 7 C7 3.6208 2.2291 -0.0164 C.2 1 <0> 0.2695 8 N1 4.5823 2.0800 0.8244 N.2 1 <0> -0.4871 9 C8 4.6713 0.9092 1.6960 C.3 1 <0> 0.0280 10 C9 4.8514 -0.3186 0.8456 C.2 1 <0> 0.5109 11 O1 5.8729 -0.9642 0.9492 O.2 1 <0> -0.4930 12 N2 3.9190 -0.7146 -0.0178 N.am 1 <0> -0.5508 13 C10 2.6873 -0.1033 -0.1975 C.ar 1 <0> 0.1750 14 C11 2.5131 1.2793 -0.2052 C.ar 1 <0> -0.1097 15 C12 1.2284 1.8090 -0.3990 C.ar 1 <0> -0.0505 16 C13 0.1478 0.9748 -0.5782 C.ar 1 <0> -0.0461 17 C14 0.3242 -0.3997 -0.5680 C.ar 1 <0> -0.0628 18 C15 1.5802 -0.9338 -0.3803 C.ar 1 <0> -0.1318 19 Cl1 -1.4347 1.6449 -0.8238 Cl 1 <0> -0.0491 20 C16 4.2171 -1.8882 -0.8425 C.3 1 <0> 0.0519 21 C17 4.8929 -1.4413 -2.1403 C.3 1 <0> 0.4371 22 F1 6.0821 -0.7687 -1.8392 F 1 <0> -0.1713 23 F2 5.1776 -2.5620 -2.9278 F 1 <0> -0.1737 24 F3 4.0371 -0.5845 -2.8407 F 1 <0> -0.1777 25 H1 3.6507 6.6160 -3.0440 H 1 <0> 0.1266 26 H2 4.8464 6.6025 -0.8940 H 1 <0> 0.1288 27 H3 4.8378 4.5831 0.5105 H 1 <0> 0.1349 28 H4 2.4305 2.5794 -2.4165 H 1 <0> 0.1262 29 H5 2.4406 4.6124 -3.8013 H 1 <0> 0.1287 30 H6 3.7551 0.8179 2.2795 H 1 <0> 0.0978 31 H7 5.5229 1.0160 2.3680 H 1 <0> 0.1381 32 H8 1.0861 2.8796 -0.4082 H 1 <0> 0.1508 33 H9 -0.5243 -1.0532 -0.7072 H 1 <0> 0.1494 34 H10 1.7095 -2.0060 -0.3741 H 1 <0> 0.1457 35 H11 4.8840 -2.5558 -0.2968 H 1 <0> 0.1445 36 H12 3.2906 -2.4123 -1.0771 H 1 <0> 0.1355 @BOND 1 1 6 ar 2 1 2 ar 3 1 25 1 4 2 3 ar 5 2 26 1 6 3 4 ar 7 3 27 1 8 4 5 ar 9 4 7 1 10 5 6 ar 11 5 28 1 12 6 29 1 13 7 14 1 14 7 8 2 15 8 9 1 16 9 10 1 17 9 30 1 18 9 31 1 19 10 11 2 20 10 12 am 21 12 13 1 22 12 20 1 23 13 18 ar 24 13 14 ar 25 14 15 ar 26 15 16 ar 27 15 32 1 28 16 17 ar 29 16 19 1 30 17 18 ar 31 17 33 1 32 18 34 1 33 20 21 1 34 20 35 1 35 20 36 1 36 21 22 1 37 21 23 1 38 21 24 1 @MOLECULE ZINC00336994 25 26 0 0 0 SMALL USER_CHARGES 3,3-dimethyl-4,4,7-trioxo-4$l^{6}-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid @ATOM 1 C1 -0.9465 1.0954 2.6315 C.3 1 <0> -0.1224 2 C2 -1.0701 2.0084 1.4100 C.3 1 <0> -0.4381 3 C3 -2.4609 1.8675 0.7268 C.3 1 <0> 0.0285 4 H1 -2.8051 0.8386 0.8308 H 1 <0> 0.0910 5 N1 -2.4050 2.2111 -0.6972 N.am 1 <0> -0.4929 6 C4 -1.0901 2.0196 -1.3552 C.3 1 <0> -0.3894 7 H2 -0.6839 2.8541 -1.9268 H 1 <0> 0.1796 8 S1 -0.0172 1.4168 0.0098 S.o2 1 <0> 2.3341 9 O1 0.0021 -0.0041 0.0020 O.2 1 <0> -0.9224 10 O2 1.2064 2.1393 0.0020 O.2 1 <0> -0.9240 11 C5 -1.7489 0.9057 -2.1713 C.3 1 <0> -0.1727 12 C6 -3.0531 1.3533 -1.5451 C.2 1 <0> 0.5082 13 O3 -4.2174 1.0650 -1.7249 O.2 1 <0> -0.4379 14 C7 -3.4388 2.7842 1.4154 C.2 1 <0> 0.4903 15 O4 -3.7672 3.8216 0.8902 O.co2 1 <0> -0.6006 16 C8 -0.7640 3.4641 1.7679 C.3 1 <0> -0.1224 17 H3 0.0858 1.0945 2.9814 H 1 <0> 0.0674 18 H4 -1.5988 1.4599 3.4250 H 1 <0> 0.1025 19 H5 -1.2384 0.0814 2.3582 H 1 <0> 0.0732 20 H6 -1.7020 1.0645 -3.2486 H 1 <0> 0.1238 21 H7 -1.4394 -0.0967 -1.8757 H 1 <0> 0.1377 22 H8 -0.9291 4.0954 0.8948 H 1 <0> 0.0735 23 H9 -1.4197 3.7848 2.5774 H 1 <0> 0.0914 24 H10 0.2750 3.5491 2.0865 H 1 <0> 0.0717 25 O5 -3.9451 2.4483 2.6123 O.co2 1 <0> -0.7502 @BOND 1 1 2 1 2 1 17 1 3 1 18 1 4 1 19 1 5 2 8 1 6 2 3 1 7 2 16 1 8 3 4 1 9 3 5 1 10 3 14 1 11 5 12 am 12 5 6 1 13 6 7 1 14 6 8 1 15 6 11 1 16 8 9 2 17 8 10 2 18 11 12 1 19 11 20 1 20 11 21 1 21 12 13 2 22 14 15 2 23 14 25 1 24 16 22 1 25 16 23 1 26 16 24 1 @MOLECULE ZINC06852897 58 58 0 0 0 SMALL USER_CHARGES 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxo-cyclopentyl]heptanoic acid @ATOM 1 C1 10.6971 -2.7346 -3.6723 C.3 1 <0> -0.1540 2 C2 10.1124 -1.6680 -2.7442 C.3 1 <0> -0.1256 3 C3 8.5996 -1.5816 -2.9559 C.3 1 <0> -0.1212 4 C4 8.0148 -0.5150 -2.0277 C.3 1 <0> -0.1172 5 C5 6.5020 -0.4286 -2.2394 C.3 1 <0> -0.1464 6 C6 5.9173 0.6380 -1.3113 C.3 1 <0> 0.1363 7 H1 6.4337 1.5840 -1.4742 H 1 <0> 0.1054 8 C7 4.4493 0.8099 -1.6056 C.2 1 <0> -0.1894 9 C8 3.5692 0.6835 -0.6435 C.2 1 <0> -0.1350 10 C9 2.1013 0.8553 -0.9378 C.3 1 <0> -0.0482 11 H2 1.9505 1.1276 -1.9824 H 1 <0> 0.0938 12 C10 1.4761 1.9206 -0.0017 C.3 1 <0> 0.1113 13 H3 1.9034 1.8562 0.9989 H 1 <0> 0.0771 14 C11 -0.0185 1.5142 0.0104 C.3 1 <0> -0.2127 15 C12 0.0021 -0.0041 0.0020 C.2 1 <0> 0.3767 16 O1 -0.8743 -0.7338 0.3992 O.2 1 <0> -0.4240 17 C13 1.3254 -0.4337 -0.5962 C.3 1 <0> -0.1322 18 H4 1.1859 -0.9694 -1.4290 H 1 <0> 0.0988 19 C14 2.1129 -1.2646 0.4189 C.3 1 <0> -0.1046 20 C15 1.3809 -2.5832 0.6762 C.3 1 <0> -0.1312 21 C16 2.1684 -3.4140 1.6913 C.3 1 <0> -0.1157 22 C17 1.4363 -4.7327 1.9486 C.3 1 <0> -0.1198 23 C18 2.2239 -5.5635 2.9637 C.3 1 <0> -0.0979 24 C19 1.4918 -6.8822 3.2210 C.3 1 <0> -0.1585 25 C20 2.2675 -7.7005 4.2208 C.2 1 <0> 0.4571 26 O2 3.2999 -7.2730 4.6804 O.co2 1 <0> -0.6427 27 O3 1.6416 3.2327 -0.5430 O.3 1 <0> -0.5552 28 O4 6.0861 0.2310 0.0480 O.3 1 <0> -0.5575 29 H5 10.4899 -2.4676 -4.7086 H 1 <0> 0.0519 30 H6 11.7749 -2.7962 -3.5214 H 1 <0> 0.0526 31 H7 10.2431 -3.6999 -3.4480 H 1 <0> 0.0544 32 H8 10.5664 -0.7028 -2.9684 H 1 <0> 0.0591 33 H9 10.3196 -1.9350 -1.7079 H 1 <0> 0.0620 34 H10 8.1456 -2.5468 -2.7316 H 1 <0> 0.0618 35 H11 8.3924 -1.3146 -3.9921 H 1 <0> 0.0587 36 H12 8.4688 0.4502 -2.2520 H 1 <0> 0.0597 37 H13 8.2220 -0.7820 -0.9915 H 1 <0> 0.0697 38 H14 6.0480 -1.3938 -2.0152 H 1 <0> 0.0679 39 H15 6.2948 -0.1616 -3.2757 H 1 <0> 0.0709 40 H16 4.1228 1.0372 -2.6097 H 1 <0> 0.1147 41 H17 3.8957 0.4561 0.3605 H 1 <0> 0.1243 42 H18 -0.4739 1.8946 -0.7945 H 1 <0> 0.1026 43 H19 -0.5061 1.8834 0.9126 H 1 <0> 0.0951 44 H20 3.1077 -1.4722 0.0247 H 1 <0> 0.0785 45 H21 2.2007 -0.7094 1.3528 H 1 <0> 0.0667 46 H22 0.3861 -2.3755 1.0704 H 1 <0> 0.0747 47 H23 1.2931 -3.1383 -0.2577 H 1 <0> 0.0606 48 H24 3.1632 -3.6217 1.2971 H 1 <0> 0.0596 49 H25 2.2562 -2.8589 2.6252 H 1 <0> 0.0596 50 H26 0.4415 -4.5250 2.3428 H 1 <0> 0.0562 51 H27 1.3486 -5.2878 1.0147 H 1 <0> 0.0555 52 H28 3.2187 -5.7712 2.5695 H 1 <0> 0.0582 53 H29 2.3117 -5.0084 3.8976 H 1 <0> 0.0582 54 H30 0.4970 -6.6745 3.6152 H 1 <0> 0.0613 55 H31 1.4040 -7.4373 2.2871 H 1 <0> 0.0610 56 H32 1.1933 3.9256 -0.0389 H 1 <0> 0.3811 57 H33 5.6518 -0.6053 0.2650 H 1 <0> 0.3760 58 O5 1.8115 -8.9044 4.6008 O.co2 1 <0> -0.7800 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 1 18 6 8 1 19 6 28 1 20 8 9 2 21 8 40 1 22 9 10 1 23 9 41 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 27 1 30 14 15 1 31 14 42 1 32 14 43 1 33 15 16 2 34 15 17 1 35 17 18 1 36 17 19 1 37 19 20 1 38 19 44 1 39 19 45 1 40 20 21 1 41 20 46 1 42 20 47 1 43 21 22 1 44 21 48 1 45 21 49 1 46 22 23 1 47 22 50 1 48 22 51 1 49 23 24 1 50 23 52 1 51 23 53 1 52 24 25 1 53 24 54 1 54 24 55 1 55 25 26 2 56 25 58 1 57 27 56 1 58 28 57 1 @MOLECULE ZINC03831001 52 55 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1772 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1031 3 N1 0.6878 -0.4765 -1.2033 N.am 1 <0> -0.6206 4 C3 2.1353 -0.7012 -1.1821 C.3 1 <0> 0.1245 5 C4 2.4212 -2.1448 -0.7635 C.3 1 <0> -0.1699 6 C5 -0.0130 -0.7045 -2.3317 C.2 1 <0> 0.7122 7 O1 0.5561 -1.0966 -3.3321 O.2 1 <0> -0.5658 8 N2 -1.3447 -0.4978 -2.3513 N.am 1 <0> -0.7529 9 C6 -2.1065 -0.7456 -3.5779 C.3 1 <0> 0.1754 10 H1 -1.5023 -0.4816 -4.4458 H 1 <0> 0.1465 11 C7 -3.3908 0.0918 -3.5675 C.3 1 <0> -0.0163 12 N3 -4.2164 -0.3379 -2.4363 N.4 1 <0> -0.3818 13 C8 -4.6949 -1.7034 -2.6031 C.3 1 <0> 0.0715 14 H2 -5.5280 -1.6631 -3.3048 H 1 <0> 0.1430 15 C9 -5.2593 -2.2146 -1.2701 C.3 1 <0> -0.0395 16 C10 -5.6437 -3.6640 -1.4108 C.2 1 <0> -0.2017 17 C11 -6.5028 -4.4739 -0.8008 C.2 1 <0> 0.0963 18 N4 -6.4318 -5.7476 -1.3436 N.pl3 1 <0> -0.5869 19 H3 -6.9673 -6.5030 -1.0545 H 1 <0> 0.4247 20 C12 -5.5045 -5.7885 -2.3405 C.ar 1 <0> 0.1106 21 C13 -4.9891 -4.4916 -2.4172 C.ar 1 <0> -0.1255 22 C14 -4.0043 -4.0526 -3.3265 C.ar 1 <0> -0.0301 23 C15 -3.5168 -5.0121 -4.1844 C.ar 1 <0> -0.0999 24 C16 -4.0104 -6.3133 -4.1177 C.ar 1 <0> -0.0986 25 C17 -4.9900 -6.7346 -3.2260 C.ar 1 <0> -0.0979 26 C18 -3.6630 -2.6236 -3.1980 C.2 1 <0> -0.0628 27 C19 -2.4935 -2.1989 -3.6509 C.2 1 <0> -0.1400 28 C20 -5.3709 0.5626 -2.3173 C.3 1 <0> -0.0535 29 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0689 30 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0536 31 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0730 32 H7 0.5293 -0.3651 0.8851 H 1 <0> 0.0911 33 H8 -1.0205 -0.3814 0.0098 H 1 <0> 0.0636 34 H9 2.5453 -0.5232 -2.1762 H 1 <0> 0.0891 35 H10 2.5986 -0.0180 -0.4703 H 1 <0> 0.0824 36 H11 1.9579 -2.8280 -1.4752 H 1 <0> 0.0591 37 H12 3.4982 -2.3119 -0.7477 H 1 <0> 0.0727 38 H13 2.0113 -2.3228 0.2307 H 1 <0> 0.0550 39 H14 -1.7987 -0.1850 -1.5532 H 1 <0> 0.3860 40 H15 -3.1394 1.1467 -3.4575 H 1 <0> 0.1485 41 H16 -3.9362 -0.0626 -4.4985 H 1 <0> 0.1526 42 H17 -4.5025 -2.1133 -0.4923 H 1 <0> 0.0903 43 H18 -6.1387 -1.6301 -0.9997 H 1 <0> 0.1001 44 H19 -7.1619 -4.1816 0.0032 H 1 <0> 0.1758 45 H20 -2.7550 -4.7574 -4.9064 H 1 <0> 0.1302 46 H21 -3.6057 -7.0422 -4.8042 H 1 <0> 0.1319 47 H22 -5.3392 -7.7566 -3.2191 H 1 <0> 0.1373 48 H23 -1.7984 -2.9107 -4.0711 H 1 <0> 0.1480 49 H24 -5.9572 0.5249 -3.2354 H 1 <0> 0.1292 50 H25 -5.9908 0.2495 -1.4772 H 1 <0> 0.1293 51 H26 -5.0214 1.5815 -2.1510 H 1 <0> 0.1312 52 H27 -3.6693 -0.2823 -1.5903 H 1 <0> 0.4141 @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 6 am 10 4 5 1 11 4 34 1 12 4 35 1 13 5 36 1 14 5 37 1 15 5 38 1 16 6 7 2 17 6 8 am 18 8 9 1 19 8 39 1 20 9 10 1 21 9 27 1 22 9 11 1 23 11 12 1 24 11 40 1 25 11 41 1 26 12 13 1 27 12 28 1 28 12 52 1 29 13 14 1 30 13 26 1 31 13 15 1 32 15 16 1 33 15 42 1 34 15 43 1 35 16 21 1 36 16 17 2 37 17 18 1 38 17 44 1 39 18 19 1 40 18 20 1 41 20 25 ar 42 20 21 ar 43 21 22 ar 44 22 23 ar 45 22 26 1 46 23 24 ar 47 23 45 1 48 24 25 ar 49 24 46 1 50 25 47 1 51 26 27 2 52 27 48 1 53 28 49 1 54 28 50 1 55 28 51 1 @MOLECULE ZINC03830998 62 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -2.8402 1.0699 -1.1088 C.3 1 <0> -0.1588 2 C2 -1.8972 -0.0717 -0.7232 C.3 1 <0> -0.1248 3 C3 -2.6281 -1.4080 -0.8684 C.3 1 <0> -0.1129 4 C4 -1.6852 -2.5495 -0.4827 C.3 1 <0> -0.1022 5 H1 -0.7600 -2.4998 -1.0569 H 1 <0> 0.1095 6 C5 -1.3947 -2.5396 1.0412 C.3 1 <0> -0.1231 7 C6 -1.0596 -4.0159 1.3408 C.3 1 <0> 0.0029 8 H2 0.0212 -4.1570 1.3468 H 1 <0> 0.1495 9 N1 -1.6655 -4.8275 0.2693 N.4 1 <0> -0.3750 10 C7 -2.3761 -3.9244 -0.6616 C.3 1 <0> -0.0071 11 C8 -2.6153 -5.7851 0.8514 C.3 1 <0> -0.0611 12 C9 -1.6355 -4.4115 2.6761 C.2 1 <0> 0.5160 13 O1 -2.8363 -4.3993 2.8462 O.2 1 <0> -0.4945 14 N2 -0.8162 -4.7789 3.6812 N.am 1 <0> -0.6961 15 C10 -1.3760 -5.1635 4.9792 C.3 1 <0> 0.1324 16 H3 -2.3226 -5.6821 4.8273 H 1 <0> 0.1199 17 C11 -0.3969 -6.0905 5.7024 C.3 1 <0> 0.0893 18 H4 0.5304 -5.5541 5.9036 H 1 <0> 0.0815 19 C12 -0.1019 -7.3080 4.8224 C.3 1 <0> 0.0971 20 H5 0.3787 -6.9827 3.8997 H 1 <0> 0.0604 21 C13 0.8310 -8.2599 5.5774 C.3 1 <0> 0.0796 22 H6 1.7818 -7.7626 5.7693 H 1 <0> 0.0772 23 C14 0.1783 -8.6485 6.9075 C.3 1 <0> 0.0699 24 H7 0.8593 -9.2818 7.4761 H 1 <0> 0.0768 25 C15 -0.1276 -7.3792 7.7070 C.3 1 <0> 0.0801 26 H8 0.8033 -6.8598 7.9346 H 1 <0> 0.0850 27 O2 -0.9739 -6.5242 6.9357 O.3 1 <0> -0.3378 28 S1 -0.9651 -7.8252 9.2530 S.3 1 <0> -0.1940 29 C16 -1.1171 -6.2501 10.1399 C.3 1 <0> -0.1226 30 O3 -1.0354 -9.3590 6.6543 O.3 1 <0> -0.5210 31 O4 1.0549 -9.4326 4.7921 O.3 1 <0> -0.5505 32 O5 -1.3239 -7.9808 4.5128 O.3 1 <0> -0.5265 33 C17 -1.6109 -3.9102 5.8248 C.3 1 <0> 0.0920 34 H9 -1.9362 -4.2015 6.8235 H 1 <0> 0.0770 35 C18 -0.3100 -3.1113 5.9249 C.3 1 <0> -0.1501 36 O6 -2.6191 -3.1041 5.2117 O.3 1 <0> -0.5547 37 H10 -2.3195 2.0219 -1.0054 H 1 <0> 0.0610 38 H11 -3.1617 0.9420 -2.1424 H 1 <0> 0.0577 39 H12 -3.7110 1.0589 -0.4534 H 1 <0> 0.0573 40 H13 -1.0264 -0.0607 -1.3786 H 1 <0> 0.0665 41 H14 -1.5757 0.0562 0.3104 H 1 <0> 0.0649 42 H15 -3.4989 -1.4189 -0.2129 H 1 <0> 0.0771 43 H16 -2.9497 -1.5358 -1.9020 H 1 <0> 0.0802 44 H17 -0.5433 -1.8977 1.2671 H 1 <0> 0.1178 45 H18 -2.2759 -2.2235 1.5995 H 1 <0> 0.1129 46 H19 -3.4305 -3.8569 -0.3937 H 1 <0> 0.1379 47 H20 -2.2661 -4.2736 -1.6883 H 1 <0> 0.1403 48 H21 -3.4801 -5.2479 1.2409 H 1 <0> 0.1501 49 H22 -2.9395 -6.4876 0.0836 H 1 <0> 0.1227 50 H23 -2.1311 -6.3303 1.6615 H 1 <0> 0.1167 51 H24 0.1442 -4.7887 3.5451 H 1 <0> 0.4032 52 H25 -0.1248 -5.8347 10.3155 H 1 <0> 0.0811 53 H26 -1.7028 -5.5516 9.5423 H 1 <0> 0.0865 54 H27 -1.6151 -6.4175 11.0950 H 1 <0> 0.1111 55 H28 -1.5028 -9.6366 7.4541 H 1 <0> 0.3813 56 H29 1.6383 -10.0805 5.2103 H 1 <0> 0.3917 57 H30 -1.2118 -8.7639 3.9566 H 1 <0> 0.3852 58 H31 0.0153 -2.8200 4.9262 H 1 <0> 0.0595 59 H32 -0.4774 -2.2184 6.5273 H 1 <0> 0.0721 60 H33 0.4590 -3.7262 6.3925 H 1 <0> 0.0683 61 H34 -3.4936 -3.5161 5.1913 H 1 <0> 0.3845 62 H35 -0.9434 -5.3269 -0.2280 H 1 <0> 0.4291 @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 10 1 13 4 6 1 14 6 7 1 15 6 44 1 16 6 45 1 17 7 8 1 18 7 9 1 19 7 12 1 20 9 10 1 21 9 11 1 22 9 62 1 23 10 46 1 24 10 47 1 25 11 48 1 26 11 49 1 27 11 50 1 28 12 13 2 29 12 14 am 30 14 15 1 31 14 51 1 32 15 16 1 33 15 17 1 34 15 33 1 35 17 18 1 36 17 27 1 37 17 19 1 38 19 20 1 39 19 21 1 40 19 32 1 41 21 22 1 42 21 23 1 43 21 31 1 44 23 24 1 45 23 25 1 46 23 30 1 47 25 26 1 48 25 27 1 49 25 28 1 50 28 29 1 51 29 52 1 52 29 53 1 53 29 54 1 54 30 55 1 55 31 56 1 56 32 57 1 57 33 34 1 58 33 35 1 59 33 36 1 60 35 58 1 61 35 59 1 62 35 60 1 63 36 61 1 @MOLECULE ZINC03830997 62 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.6216 1.3563 0.1972 C.3 1 <0> -0.1583 2 C2 -0.4841 -0.1669 0.1548 C.3 1 <0> -0.1248 3 C3 -1.8731 -0.8060 0.2097 C.3 1 <0> -0.1110 4 C4 -1.7356 -2.3293 0.1673 C.3 1 <0> -0.1050 5 H1 -1.0681 -2.6810 0.9540 H 1 <0> 0.1115 6 C5 -1.2502 -2.8049 -1.2273 C.3 1 <0> -0.1294 7 C6 -1.8050 -4.2421 -1.3170 C.3 1 <0> -0.0017 8 H2 -2.1476 -4.4446 -2.3317 H 1 <0> 0.1641 9 N1 -2.9380 -4.3324 -0.3777 N.4 1 <0> -0.3798 10 C7 -3.1212 -3.0145 0.2679 C.3 1 <0> -0.0068 11 C8 -4.1582 -4.6992 -1.1087 C.3 1 <0> -0.0450 12 C9 -0.7345 -5.2299 -0.9308 C.2 1 <0> 0.5212 13 O1 -0.8962 -5.9556 0.0274 O.2 1 <0> -0.5095 14 N2 0.4026 -5.3070 -1.6502 N.am 1 <0> -0.6926 15 C10 1.4432 -6.2673 -1.2747 C.3 1 <0> 0.1317 16 H3 0.9784 -7.1738 -0.8869 H 1 <0> 0.1212 17 C11 2.2864 -6.6123 -2.5039 C.3 1 <0> 0.0910 18 H4 2.7169 -5.7001 -2.9171 H 1 <0> 0.0801 19 C12 1.4014 -7.2822 -3.5583 C.3 1 <0> 0.0959 20 H5 0.6269 -6.5858 -3.8796 H 1 <0> 0.0622 21 C13 2.2640 -7.6787 -4.7605 C.3 1 <0> 0.0799 22 H6 2.6876 -6.7837 -5.2163 H 1 <0> 0.0768 23 C14 3.3950 -8.5950 -4.2834 C.3 1 <0> 0.0695 24 H7 4.0461 -8.8375 -5.1232 H 1 <0> 0.0766 25 C15 4.2029 -7.8744 -3.2010 C.3 1 <0> 0.0804 26 H8 4.6587 -6.9788 -3.6233 H 1 <0> 0.0850 27 O2 3.3356 -7.5061 -2.1266 O.3 1 <0> -0.3380 28 S1 5.5012 -8.9783 -2.5795 S.3 1 <0> -0.1939 29 C16 6.4492 -7.9395 -1.4337 C.3 1 <0> -0.1226 30 O3 2.8407 -9.7976 -3.7462 O.3 1 <0> -0.5201 31 O4 1.4597 -8.3686 -5.7192 O.3 1 <0> -0.5492 32 O5 0.7932 -8.4486 -3.0001 O.3 1 <0> -0.5267 33 C17 2.3395 -5.6529 -0.1976 C.3 1 <0> 0.0931 34 H9 3.1720 -6.3254 0.0093 H 1 <0> 0.0794 35 C18 2.8798 -4.3087 -0.6895 C.3 1 <0> -0.1485 36 O6 1.5805 -5.4531 0.9966 O.3 1 <0> -0.5575 37 H10 0.3680 1.8117 0.1581 H 1 <0> 0.0609 38 H11 -1.2099 1.6919 -0.6568 H 1 <0> 0.0566 39 H12 -1.1207 1.6506 1.1205 H 1 <0> 0.0582 40 H13 0.0151 -0.4611 -0.7684 H 1 <0> 0.0633 41 H14 0.1043 -0.5025 1.0088 H 1 <0> 0.0675 42 H15 -2.3722 -0.5118 1.1330 H 1 <0> 0.0809 43 H16 -2.4614 -0.4705 -0.6443 H 1 <0> 0.0757 44 H17 -1.6701 -2.1798 -2.0153 H 1 <0> 0.1142 45 H18 -0.1613 -2.8084 -1.2758 H 1 <0> 0.1135 46 H19 -3.4080 -3.1393 1.3120 H 1 <0> 0.1394 47 H20 -3.8722 -2.4320 -0.2658 H 1 <0> 0.1370 48 H21 -4.0141 -5.6639 -1.5953 H 1 <0> 0.1226 49 H22 -4.9935 -4.7650 -0.4115 H 1 <0> 0.1293 50 H23 -4.3724 -3.9409 -1.8618 H 1 <0> 0.1235 51 H24 0.5319 -4.7266 -2.4165 H 1 <0> 0.4050 52 H25 6.8595 -7.0854 -1.9724 H 1 <0> 0.0808 53 H26 5.7945 -7.5862 -0.6371 H 1 <0> 0.0861 54 H27 7.2632 -8.5227 -1.0032 H 1 <0> 0.1109 55 H28 3.5017 -10.4257 -3.4241 H 1 <0> 0.3808 56 H29 1.9427 -8.6497 -6.5084 H 1 <0> 0.3910 57 H30 0.2173 -8.9242 -3.6144 H 1 <0> 0.3870 58 H31 2.0473 -3.6363 -0.8964 H 1 <0> 0.0574 59 H32 3.5183 -3.8710 0.0778 H 1 <0> 0.0716 60 H33 3.4587 -4.4612 -1.6004 H 1 <0> 0.0689 61 H34 1.2797 -6.2722 1.4132 H 1 <0> 0.3850 62 H35 -2.7419 -5.0296 0.3248 H 1 <0> 0.4338 @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 10 1 13 4 6 1 14 6 7 1 15 6 44 1 16 6 45 1 17 7 8 1 18 7 9 1 19 7 12 1 20 9 10 1 21 9 11 1 22 9 62 1 23 10 46 1 24 10 47 1 25 11 48 1 26 11 49 1 27 11 50 1 28 12 13 2 29 12 14 am 30 14 15 1 31 14 51 1 32 15 16 1 33 15 17 1 34 15 33 1 35 17 18 1 36 17 27 1 37 17 19 1 38 19 20 1 39 19 21 1 40 19 32 1 41 21 22 1 42 21 23 1 43 21 31 1 44 23 24 1 45 23 25 1 46 23 30 1 47 25 26 1 48 25 27 1 49 25 28 1 50 28 29 1 51 29 52 1 52 29 53 1 53 29 54 1 54 30 55 1 55 31 56 1 56 32 57 1 57 33 34 1 58 33 35 1 59 33 36 1 60 35 58 1 61 35 59 1 62 35 60 1 63 36 61 1 @MOLECULE ZINC18010484 26 25 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0445 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0828 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1049 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.0556 5 H2 -2.0153 -0.1821 0.7365 H 1 <0> 0.1101 6 C4 -1.4083 -2.0627 -0.1213 C.3 1 <0> 0.0533 7 H3 -0.8220 -2.4135 -0.9706 H 1 <0> 0.1111 8 C5 -2.8394 -2.5916 -0.2362 C.3 1 <0> 0.0803 9 H4 -3.2568 -2.3035 -1.2010 H 1 <0> 0.1178 10 C6 -2.8303 -4.1171 -0.1194 C.3 1 <0> 0.0478 11 O1 -4.1492 -4.6198 -0.3426 O.3 1 <0> -0.5662 12 O2 -3.6373 -2.0383 0.8123 O.3 1 <0> -0.5432 13 O3 -0.8208 -2.5378 1.0917 O.3 1 <0> -0.5311 14 O4 -2.0164 -0.0578 -1.3258 O.3 1 <0> -0.5431 15 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5291 16 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5658 17 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.0628 18 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0481 19 H7 -2.1517 -4.5344 -0.8633 H 1 <0> 0.0551 20 H8 -2.4964 -4.4031 0.8780 H 1 <0> 0.0558 21 H9 -4.2184 -5.5825 -0.2837 H 1 <0> 0.3817 22 H10 -3.3237 -2.2545 1.7011 H 1 <0> 0.3674 23 H11 -1.2915 -2.2632 1.8905 H 1 <0> 0.3698 24 H12 -1.5458 -0.3324 -2.1247 H 1 <0> 0.3788 25 H13 0.1188 -0.2046 2.0138 H 1 <0> 0.3691 26 H14 1.3852 2.9853 0.0049 H 1 <0> 0.3815 @BOND 1 1 2 1 2 1 16 1 3 1 17 1 4 1 18 1 5 2 3 1 6 2 4 1 7 2 15 1 8 4 5 1 9 4 6 1 10 4 14 1 11 6 7 1 12 6 8 1 13 6 13 1 14 8 9 1 15 8 10 1 16 8 12 1 17 10 11 1 18 10 19 1 19 10 20 1 20 11 21 1 21 12 22 1 22 13 23 1 23 14 24 1 24 15 25 1 25 16 26 1 @MOLECULE ZINC03830996 62 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0469 1.3576 -0.5928 C.3 1 <0> -0.1585 2 C2 0.0103 -0.1685 -0.4991 C.3 1 <0> -0.1257 3 C3 -1.4107 -0.7349 -0.5288 C.3 1 <0> -0.1125 4 C4 -1.3534 -2.2610 -0.4352 C.3 1 <0> -0.1069 5 H1 -0.7079 -2.6698 -1.2125 H 1 <0> 0.1095 6 C5 -0.8723 -2.7055 0.9652 C.3 1 <0> -0.1351 7 C6 -1.7351 -3.9317 1.3164 C.3 1 <0> 0.0035 8 H2 -2.3281 -3.7255 2.2075 H 1 <0> 0.1636 9 N1 -2.6277 -4.1788 0.1633 N.4 1 <0> -0.3808 10 C7 -2.7753 -2.8697 -0.5270 C.3 1 <0> -0.0025 11 C8 -3.9361 -4.6575 0.6290 C.3 1 <0> -0.0427 12 C9 -0.8523 -5.1297 1.5535 C.2 1 <0> 0.5206 13 O1 -0.9577 -6.1100 0.8471 O.2 1 <0> -0.5102 14 N2 0.0545 -5.1119 2.5504 N.am 1 <0> -0.6933 15 C10 0.9128 -6.2766 2.7808 C.3 1 <0> 0.1321 16 H3 1.1581 -6.7418 1.8261 H 1 <0> 0.1212 17 C11 2.2004 -5.8315 3.4770 C.3 1 <0> 0.0908 18 H4 1.9530 -5.3277 4.4114 H 1 <0> 0.0799 19 C12 2.9672 -4.8695 2.5658 C.3 1 <0> 0.0968 20 H5 2.3664 -3.9770 2.3905 H 1 <0> 0.0619 21 C13 4.2830 -4.4757 3.2439 C.3 1 <0> 0.0800 22 H6 4.0704 -3.9421 4.1703 H 1 <0> 0.0766 23 C14 5.0836 -5.7440 3.5553 C.3 1 <0> 0.0696 24 H7 5.9965 -5.4769 4.0877 H 1 <0> 0.0765 25 C15 4.2352 -6.6722 4.4283 C.3 1 <0> 0.0804 26 H8 4.0145 -6.1795 5.3752 H 1 <0> 0.0848 27 O2 3.0129 -6.9744 3.7525 O.3 1 <0> -0.3381 28 S1 5.1480 -8.2078 4.7437 S.3 1 <0> -0.1940 29 C16 4.0873 -9.1195 5.8987 C.3 1 <0> -0.1227 30 O3 5.4193 -6.4084 2.3355 O.3 1 <0> -0.5201 31 O4 5.0381 -3.6342 2.3700 O.3 1 <0> -0.5492 32 O5 3.2442 -5.5110 1.3193 O.3 1 <0> -0.5263 33 C17 0.1772 -7.2852 3.6654 C.3 1 <0> 0.0925 34 H9 0.8503 -8.1037 3.9204 H 1 <0> 0.0794 35 C18 -0.2921 -6.5929 4.9466 C.3 1 <0> -0.1488 36 O6 -0.9541 -7.8008 2.9608 O.3 1 <0> -0.5582 37 H10 0.9654 1.7611 -0.5716 H 1 <0> 0.0613 38 H11 -0.5338 1.6464 -1.5243 H 1 <0> 0.0583 39 H12 -0.6132 1.7524 0.2508 H 1 <0> 0.0566 40 H13 0.5766 -0.5633 -1.3427 H 1 <0> 0.0675 41 H14 0.4972 -0.4573 0.4324 H 1 <0> 0.0640 42 H15 -1.9769 -0.3401 0.3147 H 1 <0> 0.0765 43 H16 -1.8975 -0.4461 -1.4603 H 1 <0> 0.0813 44 H17 0.1817 -2.9812 0.9332 H 1 <0> 0.1072 45 H18 -1.0339 -1.9087 1.6912 H 1 <0> 0.1176 46 H19 -3.4973 -2.2409 -0.0061 H 1 <0> 0.1382 47 H20 -3.0668 -3.0108 -1.5678 H 1 <0> 0.1424 48 H21 -4.3886 -3.9061 1.2761 H 1 <0> 0.1218 49 H22 -4.5842 -4.8358 -0.2291 H 1 <0> 0.1284 50 H23 -3.8064 -5.5857 1.1854 H 1 <0> 0.1252 51 H24 0.1388 -4.3280 3.1154 H 1 <0> 0.4049 52 H25 3.9477 -8.5311 6.8056 H 1 <0> 0.0808 53 H26 3.1192 -9.3054 5.4336 H 1 <0> 0.0862 54 H27 4.5576 -10.0699 6.1511 H 1 <0> 0.1109 55 H28 5.9280 -7.2217 2.4577 H 1 <0> 0.3808 56 H29 5.8855 -3.3463 2.7362 H 1 <0> 0.3909 57 H30 3.7292 -4.9580 0.6916 H 1 <0> 0.3867 58 H31 -0.9653 -5.7744 4.6916 H 1 <0> 0.0579 59 H32 -0.8162 -7.3114 5.5768 H 1 <0> 0.0714 60 H33 0.5708 -6.1997 5.4841 H 1 <0> 0.0690 61 H34 -0.7261 -8.3278 2.1828 H 1 <0> 0.3850 62 H35 -2.2111 -4.8532 -0.4609 H 1 <0> 0.4348 @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 10 1 13 4 6 1 14 6 7 1 15 6 44 1 16 6 45 1 17 7 8 1 18 7 9 1 19 7 12 1 20 9 10 1 21 9 11 1 22 9 62 1 23 10 46 1 24 10 47 1 25 11 48 1 26 11 49 1 27 11 50 1 28 12 13 2 29 12 14 am 30 14 15 1 31 14 51 1 32 15 16 1 33 15 17 1 34 15 33 1 35 17 18 1 36 17 27 1 37 17 19 1 38 19 20 1 39 19 21 1 40 19 32 1 41 21 22 1 42 21 23 1 43 21 31 1 44 23 24 1 45 23 25 1 46 23 30 1 47 25 26 1 48 25 27 1 49 25 28 1 50 28 29 1 51 29 52 1 52 29 53 1 53 29 54 1 54 30 55 1 55 31 56 1 56 32 57 1 57 33 34 1 58 33 35 1 59 33 36 1 60 35 58 1 61 35 59 1 62 35 60 1 63 36 61 1 @MOLECULE ZINC34781667 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.0696 2 C2 0.0021 -0.0041 0.0020 C.2 1 <0> -0.1825 3 C3 -1.1812 -0.6001 0.0049 C.2 1 <0> 0.0802 4 N1 -1.2792 -2.0012 -0.0500 N.am 1 <0> -0.5492 5 C4 -0.1995 -2.9851 0.2230 C.3 1 <0> 0.1198 6 H1 -0.0517 -3.2448 1.2712 H 1 <0> 0.1367 7 C5 -1.0295 -3.9685 -0.5740 C.3 1 <0> 0.1213 8 H2 -1.2069 -4.9156 -0.0644 H 1 <0> 0.1449 9 C6 -2.1293 -2.9585 -0.3915 C.2 1 <0> 0.5254 10 O1 -3.3354 -3.0033 -0.5114 O.2 1 <0> -0.4420 11 N2 -0.5900 -4.1339 -1.9617 N.am 1 <0> -0.6876 12 C7 -0.8644 -5.2752 -2.6240 C.2 1 <0> 0.4923 13 O2 -1.4752 -6.1653 -2.0711 O.2 1 <0> -0.5345 14 C8 -0.4124 -5.4454 -4.0514 C.3 1 <0> 0.1192 15 H3 -0.5514 -4.5085 -4.5908 H 1 <0> 0.1144 16 C9 1.0454 -5.8268 -4.0746 C.ar 1 <0> -0.0747 17 C10 1.4210 -7.1365 -3.8414 C.ar 1 <0> -0.0966 18 C11 2.7582 -7.4863 -3.8627 C.ar 1 <0> -0.1204 19 C12 3.7197 -6.5265 -4.1176 C.ar 1 <0> -0.1170 20 C13 3.3441 -5.2169 -4.3517 C.ar 1 <0> -0.1158 21 C14 2.0066 -4.8679 -4.3347 C.ar 1 <0> -0.1028 22 N3 -1.2053 -6.5023 -4.6935 N.3 1 <0> -0.8130 23 S1 1.2943 -2.3448 -0.6082 S.3 1 <0> -0.2376 24 C15 1.3546 -0.6399 -0.0143 C.3 1 <0> -0.0261 25 C16 -2.4062 0.2135 0.0668 C.2 1 <0> 0.5185 26 O3 -2.3284 1.4336 0.1152 O.co2 1 <0> -0.6629 27 O4 -3.5022 -0.3302 0.0698 O.co2 1 <0> -0.6574 28 H4 1.0042 1.8801 0.0026 H 1 <0> 0.0234 29 H5 -0.5455 1.8639 -0.8728 H 1 <0> 0.0742 30 H6 -0.5286 1.8543 0.9071 H 1 <0> 0.0803 31 H7 -0.1015 -3.4221 -2.4039 H 1 <0> 0.4149 32 H8 0.6698 -7.8864 -3.6423 H 1 <0> 0.1215 33 H9 3.0517 -8.5095 -3.6798 H 1 <0> 0.1219 34 H10 4.7645 -6.7996 -4.1335 H 1 <0> 0.1209 35 H11 4.0954 -4.4669 -4.5505 H 1 <0> 0.1241 36 H12 1.7129 -3.8455 -4.5212 H 1 <0> 0.1255 37 H13 -1.0932 -7.3817 -4.2116 H 1 <0> 0.3504 38 H14 -2.1784 -6.2415 -4.7483 H 1 <0> 0.3514 39 H15 2.0130 -0.0577 -0.6589 H 1 <0> 0.1172 40 H16 1.7594 -0.6397 0.9977 H 1 <0> 0.0912 @BOND 1 1 2 1 2 1 28 1 3 1 29 1 4 1 30 1 5 2 24 1 6 2 3 2 7 3 4 1 8 3 25 1 9 4 9 am 10 4 5 1 11 5 6 1 12 5 7 1 13 5 23 1 14 7 8 1 15 7 9 1 16 7 11 1 17 9 10 2 18 11 12 am 19 11 31 1 20 12 13 2 21 12 14 1 22 14 15 1 23 14 16 1 24 14 22 1 25 16 21 ar 26 16 17 ar 27 17 18 ar 28 17 32 1 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 36 1 36 22 37 1 37 22 38 1 38 23 24 1 39 24 39 1 40 24 40 1 41 25 26 2 42 25 27 1 @MOLECULE ZINC03830995 62 63 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.4475 1.8345 -0.2180 C.3 1 <0> -0.1591 2 C2 -0.4164 0.3062 -0.1518 C.3 1 <0> -0.1252 3 C3 -1.8452 -0.2365 -0.2219 C.3 1 <0> -0.1216 4 C4 -1.8140 -1.7648 -0.1558 C.3 1 <0> -0.1046 5 H1 -1.2648 -2.0935 0.7265 H 1 <0> 0.1172 6 C5 -1.1693 -2.3442 -1.4358 C.3 1 <0> -0.1346 7 C6 -2.0371 -3.5947 -1.7252 C.3 1 <0> 0.0053 8 H2 -1.7227 -4.4333 -1.1038 H 1 <0> 0.1667 9 N1 -3.4056 -3.1519 -1.3548 N.4 1 <0> -0.3781 10 C7 -3.2470 -2.3281 -0.1340 C.3 1 <0> -0.0069 11 C8 -4.2556 -4.3161 -1.0719 C.3 1 <0> -0.0440 12 C9 -1.9701 -3.9624 -3.1851 C.2 1 <0> 0.5227 13 O1 -2.9781 -3.9539 -3.8595 O.2 1 <0> -0.5099 14 N2 -0.7900 -4.3007 -3.7414 N.am 1 <0> -0.6928 15 C10 -0.7249 -4.6581 -5.1606 C.3 1 <0> 0.1324 16 H3 -1.4413 -4.0565 -5.7201 H 1 <0> 0.1210 17 C11 0.6863 -4.3930 -5.6891 C.3 1 <0> 0.0908 18 H4 1.4071 -4.9618 -5.1018 H 1 <0> 0.0798 19 C12 1.0014 -2.8991 -5.5765 C.3 1 <0> 0.0969 20 H5 0.9849 -2.6014 -4.5281 H 1 <0> 0.0623 21 C13 2.3914 -2.6329 -6.1625 C.3 1 <0> 0.0799 22 H6 3.1416 -3.1657 -5.5782 H 1 <0> 0.0765 23 C14 2.4253 -3.1265 -7.6121 C.3 1 <0> 0.0696 24 H7 3.4273 -2.9914 -8.0195 H 1 <0> 0.0764 25 C15 2.0552 -4.6116 -7.6461 C.3 1 <0> 0.0805 26 H8 2.7941 -5.1833 -7.0846 H 1 <0> 0.0848 27 O2 0.7653 -4.7935 -7.0586 O.3 1 <0> -0.3381 28 S1 2.0237 -5.1880 -9.3658 S.3 1 <0> -0.1943 29 C16 1.7257 -6.9719 -9.2254 C.3 1 <0> -0.1225 30 O3 1.4881 -2.3816 -8.3924 O.3 1 <0> -0.5201 31 O4 2.6647 -1.2307 -6.1266 O.3 1 <0> -0.5492 32 O5 0.0246 -2.1491 -6.3013 O.3 1 <0> -0.5263 33 C17 -1.0625 -6.1408 -5.3292 C.3 1 <0> 0.0926 34 H9 -0.9157 -6.4309 -6.3696 H 1 <0> 0.0792 35 C18 -0.1474 -6.9773 -4.4326 C.3 1 <0> -0.1488 36 O6 -2.4248 -6.3641 -4.9600 O.3 1 <0> -0.5580 37 H10 0.5704 2.2211 -0.1681 H 1 <0> 0.0614 38 H11 -0.9099 2.1483 -1.1539 H 1 <0> 0.0563 39 H12 -1.0252 2.2228 0.6208 H 1 <0> 0.0581 40 H13 0.1613 -0.0820 -0.9907 H 1 <0> 0.0639 41 H14 0.0460 -0.0076 0.7840 H 1 <0> 0.0683 42 H15 -2.4229 0.1518 0.6169 H 1 <0> 0.0814 43 H16 -2.3075 0.0773 -1.1578 H 1 <0> 0.0723 44 H17 -1.2346 -1.6309 -2.2574 H 1 <0> 0.1063 45 H18 -0.1332 -2.6280 -1.2514 H 1 <0> 0.1227 46 H19 -3.3900 -2.9451 0.7532 H 1 <0> 0.1371 47 H20 -3.9676 -1.5103 -0.1409 H 1 <0> 0.1379 48 H21 -3.8289 -4.8855 -0.2462 H 1 <0> 0.1208 49 H22 -5.2561 -3.9785 -0.8017 H 1 <0> 0.1271 50 H23 -4.3125 -4.9483 -1.9581 H 1 <0> 0.1290 51 H24 0.0162 -4.3074 -3.2021 H 1 <0> 0.4043 52 H25 2.5318 -7.4309 -8.6531 H 1 <0> 0.0808 53 H26 0.7765 -7.1428 -8.7175 H 1 <0> 0.0862 54 H27 1.6897 -7.4137 -10.2211 H 1 <0> 0.1108 55 H28 1.4564 -2.6419 -9.3231 H 1 <0> 0.3808 56 H29 3.5306 -0.9895 -6.4832 H 1 <0> 0.3908 57 H30 0.1627 -1.1924 -6.2730 H 1 <0> 0.3866 58 H31 -0.2942 -6.6872 -3.3922 H 1 <0> 0.0580 59 H32 -0.3879 -8.0336 -4.5526 H 1 <0> 0.0713 60 H33 0.8917 -6.8069 -4.7142 H 1 <0> 0.0688 61 H34 -3.0657 -5.9334 -5.5421 H 1 <0> 0.3849 62 H35 -3.8058 -2.5997 -2.0985 H 1 <0> 0.4339 @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 10 1 13 4 6 1 14 6 7 1 15 6 44 1 16 6 45 1 17 7 8 1 18 7 9 1 19 7 12 1 20 9 10 1 21 9 11 1 22 9 62 1 23 10 46 1 24 10 47 1 25 11 48 1 26 11 49 1 27 11 50 1 28 12 13 2 29 12 14 am 30 14 15 1 31 14 51 1 32 15 16 1 33 15 17 1 34 15 33 1 35 17 18 1 36 17 27 1 37 17 19 1 38 19 20 1 39 19 21 1 40 19 32 1 41 21 22 1 42 21 23 1 43 21 31 1 44 23 24 1 45 23 25 1 46 23 30 1 47 25 26 1 48 25 27 1 49 25 28 1 50 28 29 1 51 29 52 1 52 29 53 1 53 29 54 1 54 30 55 1 55 31 56 1 56 32 57 1 57 33 34 1 58 33 35 1 59 33 36 1 60 35 58 1 61 35 59 1 62 35 60 1 63 36 61 1 @MOLECULE ZINC03830990 26 26 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1471 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> -0.1372 3 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.1429 4 H1 0.2444 -0.0644 -2.1377 H 1 <0> 0.1150 5 C4 0.6316 -2.0003 -1.3275 C.2 1 <0> 0.5054 6 O1 1.6452 -2.6663 -1.3373 O.2 1 <0> -0.5204 7 N1 -0.5721 -2.6043 -1.3798 N.am 1 <0> -0.8543 8 N2 2.1249 -0.0911 -1.2094 N.am 1 <0> -0.6088 9 C5 2.7713 0.7728 -2.2043 C.3 1 <0> 0.1034 10 C6 4.0707 1.2721 -1.5345 C.3 1 <0> -0.1307 11 C7 4.3492 0.1481 -0.5098 C.3 1 <0> -0.1553 12 C8 2.9880 -0.4568 -0.2459 C.2 1 <0> 0.5265 13 O2 2.7157 -1.1701 0.6964 O.2 1 <0> -0.5171 14 H2 1.0039 1.9031 0.0027 H 1 <0> 0.0567 15 H3 -0.5459 1.8868 -0.8726 H 1 <0> 0.0564 16 H4 -0.5289 1.8773 0.9072 H 1 <0> 0.0612 17 H5 0.5293 -0.3651 0.8851 H 1 <0> 0.0857 18 H6 -1.0205 -0.3814 0.0098 H 1 <0> 0.0781 19 H7 -1.3827 -2.0716 -1.3720 H 1 <0> 0.4008 20 H8 -0.6278 -3.5716 -1.4254 H 1 <0> 0.4041 21 H9 3.0053 0.2030 -3.1035 H 1 <0> 0.0721 22 H10 2.1249 1.6158 -2.4486 H 1 <0> 0.0800 23 H11 4.8800 1.3471 -2.2608 H 1 <0> 0.0922 24 H12 3.9092 2.2262 -1.0327 H 1 <0> 0.0833 25 H13 5.0255 -0.5947 -0.9328 H 1 <0> 0.1055 26 H14 4.7636 0.5635 0.4088 H 1 <0> 0.1015 @BOND 1 1 2 1 2 1 14 1 3 1 15 1 4 1 16 1 5 2 3 1 6 2 17 1 7 2 18 1 8 3 4 1 9 3 5 1 10 3 8 1 11 5 6 2 12 5 7 am 13 7 19 1 14 7 20 1 15 8 12 am 16 8 9 1 17 9 10 1 18 9 21 1 19 9 22 1 20 10 11 1 21 10 23 1 22 10 24 1 23 11 12 1 24 11 25 1 25 11 26 1 26 12 13 2 @MOLECULE ZINC06852908 58 58 0 0 0 SMALL USER_CHARGES 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxo-cyclopentyl]heptanoic acid @ATOM 1 C1 -7.6291 0.0540 7.6986 C.3 1 <0> -0.1539 2 C2 -7.1212 -0.4765 6.3564 C.3 1 <0> -0.1259 3 C3 -6.0697 0.4821 5.7940 C.3 1 <0> -0.1209 4 C4 -5.5619 -0.0485 4.4518 C.3 1 <0> -0.1174 5 C5 -4.5103 0.9101 3.8894 C.3 1 <0> -0.1477 6 C6 -4.0025 0.3796 2.5472 C.3 1 <0> 0.1365 7 H1 -3.6379 -0.6398 2.6739 H 1 <0> 0.1007 8 C7 -2.8811 1.2563 2.0523 C.2 1 <0> -0.1855 9 C8 -1.6927 0.7454 1.8454 C.2 1 <0> -0.1256 10 C9 -0.5713 1.6221 1.3505 C.3 1 <0> -0.0490 11 H2 -0.9095 2.6524 1.2403 H 1 <0> 0.0955 12 C10 -0.0127 1.0858 0.0080 C.3 1 <0> 0.1112 13 H3 0.0021 -0.0041 0.0020 H 1 <0> 0.0765 14 C11 1.4273 1.6563 -0.0027 C.3 1 <0> -0.2116 15 C12 1.8815 1.5643 1.4433 C.2 1 <0> 0.3760 16 O1 3.0235 1.5135 1.8328 O.2 1 <0> -0.4241 17 C13 0.6373 1.5476 2.3065 C.3 1 <0> -0.1319 18 H4 0.6203 2.3316 2.9270 H 1 <0> 0.0995 19 C14 0.5821 0.2525 3.1192 C.3 1 <0> -0.1068 20 C15 1.7306 0.2352 4.1300 C.3 1 <0> -0.1307 21 C16 1.6753 -1.0599 4.9427 C.3 1 <0> -0.1161 22 C17 2.8238 -1.0771 5.9534 C.3 1 <0> -0.1196 23 C18 2.7686 -2.3722 6.7661 C.3 1 <0> -0.0980 24 C19 3.9171 -2.3894 7.7768 C.3 1 <0> -0.1584 25 C20 3.8627 -3.6651 8.5773 C.2 1 <0> 0.4571 26 O2 2.9945 -4.4772 8.3616 O.co2 1 <0> -0.6428 27 O3 -0.7664 1.5877 -1.0974 O.3 1 <0> -0.5546 28 O4 -5.0695 0.3891 1.5967 O.3 1 <0> -0.5560 29 H5 -6.7963 0.1304 8.3977 H 1 <0> 0.0544 30 H6 -8.0745 1.0384 7.5551 H 1 <0> 0.0518 31 H7 -8.3782 -0.6289 8.0993 H 1 <0> 0.0527 32 H8 -7.9541 -0.5529 5.6573 H 1 <0> 0.0596 33 H9 -6.6758 -1.4609 6.4999 H 1 <0> 0.0620 34 H10 -5.2369 0.5585 6.4931 H 1 <0> 0.0617 35 H11 -6.5151 1.4665 5.6506 H 1 <0> 0.0587 36 H12 -6.3947 -0.1249 3.7527 H 1 <0> 0.0672 37 H13 -5.1164 -1.0329 4.5953 H 1 <0> 0.0625 38 H14 -3.6775 0.9865 4.5885 H 1 <0> 0.0738 39 H15 -4.9557 1.8945 3.7460 H 1 <0> 0.0648 40 H16 -3.0572 2.3058 1.8683 H 1 <0> 0.1113 41 H17 -1.5166 -0.3042 2.0294 H 1 <0> 0.1182 42 H18 1.9972 1.1113 -0.6177 H 1 <0> 0.0869 43 H19 1.4230 2.6944 -0.3350 H 1 <0> 0.1121 44 H20 -0.3689 0.1961 3.6489 H 1 <0> 0.0805 45 H21 0.6755 -0.6016 2.4485 H 1 <0> 0.0658 46 H22 2.6816 0.2916 3.6003 H 1 <0> 0.0747 47 H23 1.6371 1.0893 4.8007 H 1 <0> 0.0610 48 H24 0.7243 -1.1162 5.4723 H 1 <0> 0.0597 49 H25 1.7688 -1.9140 4.2719 H 1 <0> 0.0591 50 H26 3.7748 -1.0208 5.4237 H 1 <0> 0.0563 51 H27 2.7304 -0.2230 6.6241 H 1 <0> 0.0557 52 H28 1.8176 -2.4285 7.2958 H 1 <0> 0.0582 53 H29 2.8621 -3.2263 6.0954 H 1 <0> 0.0581 54 H30 4.8681 -2.3331 7.2472 H 1 <0> 0.0613 55 H31 3.8237 -1.5353 8.4476 H 1 <0> 0.0611 56 H32 -0.4276 1.3145 -1.9609 H 1 <0> 0.3814 57 H33 -5.4434 1.2659 1.4340 H 1 <0> 0.3730 58 O5 4.7789 -3.8992 9.5300 O.co2 1 <0> -0.7800 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 2 32 1 7 2 33 1 8 3 4 1 9 3 34 1 10 3 35 1 11 4 5 1 12 4 36 1 13 4 37 1 14 5 6 1 15 5 38 1 16 5 39 1 17 6 7 1 18 6 8 1 19 6 28 1 20 8 9 2 21 8 40 1 22 9 10 1 23 9 41 1 24 10 11 1 25 10 17 1 26 10 12 1 27 12 13 1 28 12 14 1 29 12 27 1 30 14 15 1 31 14 42 1 32 14 43 1 33 15 16 2 34 15 17 1 35 17 18 1 36 17 19 1 37 19 20 1 38 19 44 1 39 19 45 1 40 20 21 1 41 20 46 1 42 20 47 1 43 21 22 1 44 21 48 1 45 21 49 1 46 22 23 1 47 22 50 1 48 22 51 1 49 23 24 1 50 23 52 1 51 23 53 1 52 24 25 1 53 24 54 1 54 24 55 1 55 25 26 2 56 25 58 1 57 27 56 1 58 28 57 1 @MOLECULE ZINC03830986 40 42 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0184 1.5028 0.0103 C.3 1 <0> -0.1320 2 C2 0.0021 -0.0041 0.0020 C.ar 1 <0> -0.0995 3 C3 0.0060 -0.7034 -1.2025 C.ar 1 <0> 0.2535 4 C4 0.0256 -2.0950 -1.1580 C.ar 1 <0> -0.2233 5 C5 0.0403 -2.7269 0.0686 C.ar 1 <0> 0.1784 6 N1 0.0360 -2.0293 1.1886 N.ar 1 <0> -0.4661 7 C6 0.0229 -0.7096 1.1873 C.ar 1 <0> 0.1997 8 C7 0.0252 0.0359 2.4970 C.3 1 <0> -0.4789 9 S1 -1.6840 0.3117 3.0387 S.o 1 <0> 1.4187 10 O1 -2.3090 1.2507 2.1745 O.2 1 <0> -0.7631 11 C8 -1.5134 1.1816 4.5614 C.2 1 <0> -0.0991 12 N2 -1.4141 0.5973 5.7859 N.pl3 1 <0> -0.5602 13 H1 -1.4243 -0.3548 5.9711 H 1 <0> 0.4291 14 C9 -1.2957 1.6105 6.7160 C.ar 1 <0> 0.0783 15 C10 -1.1633 1.6441 8.0976 C.ar 1 <0> -0.1231 16 C11 -1.0659 2.8573 8.7449 C.ar 1 <0> -0.0711 17 C12 -1.0998 4.0433 8.0250 C.ar 1 <0> -0.1245 18 C13 -1.2296 4.0296 6.6653 C.ar 1 <0> -0.0486 19 C14 -1.3296 2.8115 5.9876 C.ar 1 <0> 0.0260 20 N3 -1.4584 2.4763 4.6781 N.2 1 <0> -0.4064 21 O2 -0.0093 -0.0452 -2.3895 O.3 1 <0> -0.2600 22 C15 -0.0038 -0.8440 -3.5744 C.3 1 <0> -0.0043 23 C16 -0.0230 0.0669 -4.8036 C.3 1 <0> 0.4696 24 F1 1.1078 0.8906 -4.7913 F 1 <0> -0.1661 25 F2 -0.0176 -0.7151 -5.9636 F 1 <0> -0.1582 26 F3 -1.1765 0.8580 -4.7799 F 1 <0> -0.1653 27 H2 1.0042 1.8801 0.0026 H 1 <0> 0.1011 28 H3 -0.5455 1.8639 -0.8728 H 1 <0> 0.1023 29 H4 -0.5286 1.8543 0.9071 H 1 <0> 0.0976 30 H5 0.0289 -2.6719 -2.0710 H 1 <0> 0.1917 31 H6 0.0552 -3.8059 0.1125 H 1 <0> 0.2220 32 H7 0.5542 -0.5508 3.2481 H 1 <0> 0.1609 33 H8 0.5247 0.9960 2.3677 H 1 <0> 0.1565 34 H9 -1.1370 0.7241 8.6626 H 1 <0> 0.1328 35 H10 -0.9628 2.8850 9.8196 H 1 <0> 0.1409 36 H11 -1.0232 4.9867 8.5452 H 1 <0> 0.1396 37 H12 -1.2553 4.9585 6.1149 H 1 <0> 0.1359 38 H13 0.8950 -1.4604 -3.5929 H 1 <0> 0.1314 39 H14 -0.8848 -1.4857 -3.5840 H 1 <0> 0.1318 40 H15 0.0466 -2.4996 2.0368 H 1 <0> 0.4524 @BOND 1 1 2 1 2 1 27 1 3 1 28 1 4 1 29 1 5 2 7 ar 6 2 3 ar 7 3 4 ar 8 3 21 1 9 4 5 ar 10 4 30 1 11 5 6 ar 12 5 31 1 13 6 7 ar 14 6 40 1 15 7 8 1 16 8 9 1 17 8 32 1 18 8 33 1 19 9 10 2 20 9 11 1 21 11 20 2 22 11 12 1 23 12 13 1 24 12 14 1 25 14 19 ar 26 14 15 ar 27 15 16 ar 28 15 34 1 29 16 17 ar 30 16 35 1 31 17 18 ar 32 17 36 1 33 18 19 ar 34 18 37 1 35 19 20 1 36 21 22 1 37 22 23 1 38 22 38 1 39 22 39 1 40 23 24 1 41 23 25 1 42 23 26 1 @MOLECULE ZINC01530753 32 32 0 0 0 SMALL USER_CHARGES 3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]-propan-1-one @ATOM 1 C1 -0.0187 1.5295 0.0105 C.3 1 <0> 0.0977 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0974 3 N1 0.9242 -0.4670 1.0485 N.am 1 <0> -0.6140 4 C3 2.3103 0.0215 1.0379 C.3 1 <0> 0.0889 5 C4 2.2895 1.5551 1.0464 C.3 1 <0> 0.0888 6 N2 1.3673 2.0180 -0.0002 N.am 1 <0> -0.6140 7 C5 1.7854 2.8748 -0.9528 C.2 1 <0> 0.5200 8 O1 1.0153 3.2495 -1.8116 O.2 1 <0> -0.5321 9 C6 3.2096 3.3672 -0.9509 C.3 1 <0> -0.1425 10 C7 3.4212 4.3207 -2.1287 C.3 1 <0> -0.0648 11 Br1 5.2792 4.9631 -2.1262 Br 1 <0> -0.1530 12 C8 0.5062 -1.3238 2.0012 C.2 1 <0> 0.5200 13 O2 -0.6401 -1.7198 1.9999 O.2 1 <0> -0.5321 14 C9 1.4632 -1.7898 3.0680 C.3 1 <0> -0.1426 15 C10 0.7415 -2.7489 4.0168 C.3 1 <0> -0.0647 16 Br2 1.9900 -3.3569 5.4086 Br 1 <0> -0.1531 17 H1 -0.5415 1.8931 -0.8742 H 1 <0> 0.1082 18 H2 -0.5245 1.8835 0.9087 H 1 <0> 0.0756 19 H3 -0.9995 -0.3846 0.2025 H 1 <0> 0.1081 20 H4 0.3406 -0.3600 -0.9710 H 1 <0> 0.0757 21 H5 2.8331 -0.3421 1.9225 H 1 <0> 0.1029 22 H6 2.8161 -0.3325 0.1396 H 1 <0> 0.0811 23 H7 1.9480 1.9110 2.0184 H 1 <0> 0.0809 24 H8 3.2916 1.9356 0.8489 H 1 <0> 0.1030 25 H9 3.4112 3.8926 -0.0174 H 1 <0> 0.1078 26 H10 3.8875 2.5188 -1.0440 H 1 <0> 0.1075 27 H11 3.2196 3.7953 -3.0622 H 1 <0> 0.1085 28 H12 2.7433 5.1691 -2.0356 H 1 <0> 0.1086 29 H13 2.3042 -2.3036 2.6024 H 1 <0> 0.1078 30 H14 1.8285 -0.9298 3.6293 H 1 <0> 0.1076 31 H15 -0.0995 -2.2351 4.4824 H 1 <0> 0.1085 32 H16 0.3763 -3.6089 3.4556 H 1 <0> 0.1086 @BOND 1 1 6 1 2 1 2 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 12 am 10 4 5 1 11 4 21 1 12 4 22 1 13 5 6 1 14 5 23 1 15 5 24 1 16 6 7 am 17 7 8 2 18 7 9 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 12 13 2 26 12 14 1 27 14 15 1 28 14 29 1 29 14 30 1 30 15 16 1 31 15 31 1 32 15 32 1 @MOLECULE ZINC03830985 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.9448 0.9798 -1.2095 C.3 1 <0> 0.0911 2 C2 -0.5523 -0.4570 -0.8594 C.3 1 <0> 0.1136 3 H1 -0.0149 -0.4662 0.0889 H 1 <0> 0.1326 4 C3 -1.8138 -1.3160 -0.7397 C.3 1 <0> 0.0809 5 H2 -2.4344 -0.9405 0.0739 H 1 <0> 0.0757 6 C4 -1.4098 -2.7647 -0.4486 C.3 1 <0> 0.0926 7 H3 -2.3004 -3.3923 -0.4176 H 1 <0> 0.0564 8 C5 -0.4755 -3.2555 -1.5588 C.3 1 <0> 0.0600 9 H4 -1.0074 -3.2532 -2.5101 H 1 <0> 0.0828 10 C6 0.7343 -2.3215 -1.6468 C.3 1 <0> 0.2149 11 H5 1.3816 -2.6410 -2.4635 H 1 <0> 0.0840 12 O1 0.2870 -0.9858 -1.8880 O.3 1 <0> -0.3631 13 O2 1.4612 -2.3659 -0.4173 O.3 1 <0> -0.3065 14 C7 2.7829 -1.8295 -0.5038 C.3 1 <0> 0.0717 15 H6 2.9910 -1.5378 -1.5332 H 1 <0> 0.0787 16 C8 3.7949 -2.8880 -0.0574 C.3 1 <0> 0.1022 17 H7 4.8050 -2.4920 -0.1620 H 1 <0> 0.0726 18 O3 3.5552 -3.2275 1.3098 O.3 1 <0> -0.3744 19 C9 3.6967 -2.1320 2.2165 C.3 1 <0> 0.2386 20 H8 4.7056 -1.7262 2.1417 H 1 <0> 0.0493 21 C10 2.6808 -1.0432 1.8615 C.3 1 <0> 0.0619 22 H9 2.8166 -0.1884 2.5240 H 1 <0> 0.0601 23 C11 2.8989 -0.6046 0.4087 C.3 1 <0> 0.1003 24 H10 3.8913 -0.1658 0.3056 H 1 <0> 0.0694 25 O4 1.9082 0.3586 0.0442 O.3 1 <0> -0.5059 26 O5 1.3564 -1.5584 2.0120 O.3 1 <0> -0.4990 27 O6 3.4631 -2.5851 3.5515 O.3 1 <0> -0.5427 28 C12 3.6439 -4.1373 -0.9277 C.3 1 <0> 0.0853 29 O7 4.6634 -5.0796 -0.5892 O.3 1 <0> -0.5661 30 O8 -0.0355 -4.5820 -1.2609 O.3 1 <0> -0.5507 31 O9 -0.7354 -2.8293 0.8095 O.3 1 <0> -0.5172 32 O10 -2.5474 -1.2605 -1.9647 O.3 1 <0> -0.5508 33 O11 0.2129 1.8160 -1.1575 O.3 1 <0> -0.5509 34 H11 -1.3674 1.0065 -2.2139 H 1 <0> 0.0511 35 H12 -1.6847 1.3389 -0.4943 H 1 <0> 0.0494 36 H13 1.8829 1.1343 0.6210 H 1 <0> 0.3731 37 H14 1.1507 -1.8588 2.9078 H 1 <0> 0.3713 38 H15 4.0712 -3.2777 3.8439 H 1 <0> 0.3912 39 H16 2.6646 -4.5839 -0.7554 H 1 <0> 0.0697 40 H17 3.7379 -3.8619 -1.9781 H 1 <0> 0.0561 41 H18 4.6287 -5.8981 -1.1030 H 1 <0> 0.3825 42 H19 0.5609 -4.9567 -1.9235 H 1 <0> 0.3784 43 H20 -0.4506 -3.7194 1.0579 H 1 <0> 0.3836 44 H21 -3.3608 -1.7834 -1.9601 H 1 <0> 0.3763 45 H22 0.0382 2.7432 -1.3690 H 1 <0> 0.3696 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 28 1 27 18 19 1 28 19 20 1 29 19 21 1 30 19 27 1 31 21 22 1 32 21 23 1 33 21 26 1 34 23 24 1 35 23 25 1 36 25 36 1 37 26 37 1 38 27 38 1 39 28 29 1 40 28 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC03830984 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3081 2.1934 2.4450 C.3 1 <0> 0.0928 2 C2 -0.2910 0.8816 1.6577 C.3 1 <0> 0.1118 3 H1 0.1875 1.0435 0.6918 H 1 <0> 0.0709 4 C3 -1.7271 0.3975 1.4412 C.3 1 <0> 0.0908 5 H2 -2.2194 0.2743 2.4059 H 1 <0> 0.0861 6 C4 -1.6994 -0.9458 0.7055 C.3 1 <0> 0.0823 7 H3 -1.2519 -0.8129 -0.2795 H 1 <0> 0.0777 8 C5 -0.8659 -1.9426 1.5167 C.3 1 <0> 0.0646 9 H4 -0.7948 -2.8849 0.9735 H 1 <0> 0.0712 10 C6 0.5369 -1.3680 1.7303 C.3 1 <0> 0.2169 11 H5 1.0264 -1.2358 0.7654 H 1 <0> 0.0510 12 O1 0.4376 -0.1049 2.3912 O.3 1 <0> -0.3522 13 O2 1.3031 -2.2676 2.5339 O.3 1 <0> -0.3040 14 C7 2.6939 -1.9466 2.6008 C.3 1 <0> 0.0751 15 H6 2.8797 -1.0178 2.0615 H 1 <0> 0.0903 16 C8 3.5108 -3.0770 1.9694 C.3 1 <0> 0.0956 17 H7 4.5684 -2.8134 1.9843 H 1 <0> 0.0811 18 O3 3.3093 -4.2809 2.7124 O.3 1 <0> -0.3773 19 C9 3.7259 -4.2010 4.0771 C.3 1 <0> 0.2372 20 H8 4.7862 -3.9521 4.1195 H 1 <0> 0.0562 21 C10 2.9176 -3.1158 4.7931 C.3 1 <0> 0.0632 22 H9 3.2642 -3.0229 5.8224 H 1 <0> 0.0682 23 C11 3.1111 -1.7804 4.0653 C.3 1 <0> 0.1077 24 H10 4.1597 -1.4870 4.1147 H 1 <0> 0.0789 25 O4 2.3024 -0.7763 4.6817 O.3 1 <0> -0.5202 26 O5 1.5328 -3.4685 4.7856 O.3 1 <0> -0.5198 27 O6 3.5059 -5.4597 4.7169 O.3 1 <0> -0.5420 28 C12 3.0578 -3.2877 0.5233 C.3 1 <0> 0.0855 29 O7 3.8968 -4.2611 -0.1017 O.3 1 <0> -0.5638 30 O8 -1.4892 -2.1672 2.7828 O.3 1 <0> -0.5374 31 O9 -3.0325 -1.4399 0.5621 O.3 1 <0> -0.5480 32 O10 -2.4418 1.3568 0.6595 O.3 1 <0> -0.5586 33 O11 1.0223 2.7051 2.5470 O.3 1 <0> -0.5662 34 H11 -0.9377 2.9185 1.9293 H 1 <0> 0.0724 35 H12 -0.7054 2.0126 3.4437 H 1 <0> 0.0568 36 H13 2.5126 -0.6185 5.6123 H 1 <0> 0.3757 37 H14 1.3380 -4.3066 5.2268 H 1 <0> 0.3772 38 H15 3.9876 -6.1951 4.3143 H 1 <0> 0.3937 39 H16 2.0255 -3.6376 0.5133 H 1 <0> 0.0623 40 H17 3.1273 -2.3454 -0.0202 H 1 <0> 0.0612 41 H18 3.6669 -4.4453 -1.0227 H 1 <0> 0.3844 42 H19 -1.0141 -2.7897 3.3502 H 1 <0> 0.3923 43 H20 -3.0899 -2.2895 0.1039 H 1 <0> 0.3852 44 H21 -3.3611 1.1141 0.4831 H 1 <0> 0.3918 45 H22 1.0873 3.5374 3.0349 H 1 <0> 0.3818 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 28 1 27 18 19 1 28 19 20 1 29 19 21 1 30 19 27 1 31 21 22 1 32 21 23 1 33 21 26 1 34 23 24 1 35 23 25 1 36 25 36 1 37 26 37 1 38 27 38 1 39 28 29 1 40 28 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC03830983 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.9442 0.9794 -1.2128 C.3 1 <0> 0.0922 2 C2 -0.5519 -0.4571 -0.8615 C.3 1 <0> 0.1052 3 H1 -0.0148 -0.4656 0.0869 H 1 <0> 0.1331 4 C3 -1.8135 -1.3160 -0.7415 C.3 1 <0> 0.0885 5 H2 -2.3723 -1.2752 -1.6766 H 1 <0> 0.0644 6 C4 -1.4098 -2.7644 -0.4493 C.3 1 <0> 0.0890 7 H3 -2.3005 -3.3920 -0.4181 H 1 <0> 0.0567 8 C5 -0.4752 -3.2561 -1.5588 C.3 1 <0> 0.0563 9 H4 -1.0068 -3.2545 -2.5103 H 1 <0> 0.0780 10 C6 0.7347 -2.3223 -1.6472 C.3 1 <0> 0.2116 11 H5 1.3822 -2.6426 -2.4635 H 1 <0> 0.0872 12 O1 0.2876 -0.9868 -1.8894 O.3 1 <0> -0.3677 13 O2 1.4613 -2.3659 -0.4174 O.3 1 <0> -0.3025 14 C7 2.7829 -1.8294 -0.5038 C.3 1 <0> 0.0717 15 H6 2.9911 -1.5377 -1.5332 H 1 <0> 0.0786 16 C8 3.7949 -2.8879 -0.0575 C.3 1 <0> 0.1020 17 H7 4.8050 -2.4920 -0.1620 H 1 <0> 0.0728 18 O3 3.5552 -3.2275 1.3098 O.3 1 <0> -0.3745 19 C9 3.6967 -2.1321 2.2165 C.3 1 <0> 0.2385 20 H8 4.7055 -1.7263 2.1417 H 1 <0> 0.0490 21 C10 2.6808 -1.0432 1.8615 C.3 1 <0> 0.0612 22 H9 2.8165 -0.1884 2.5240 H 1 <0> 0.0596 23 C11 2.8989 -0.6046 0.4087 C.3 1 <0> 0.1005 24 H10 3.8913 -0.1658 0.3057 H 1 <0> 0.0689 25 O4 1.9082 0.3586 0.0442 O.3 1 <0> -0.5054 26 O5 1.3564 -1.5584 2.0119 O.3 1 <0> -0.4959 27 O6 3.4630 -2.5852 3.5515 O.3 1 <0> -0.5421 28 C12 3.6439 -4.1372 -0.9277 C.3 1 <0> 0.0854 29 O7 4.6635 -5.0796 -0.5893 O.3 1 <0> -0.5658 30 O8 -0.0354 -4.5825 -1.2598 O.3 1 <0> -0.5464 31 O9 -0.7358 -2.8282 0.8091 O.3 1 <0> -0.5068 32 O10 -2.6281 -0.8218 0.3235 O.3 1 <0> -0.5424 33 O11 0.2137 1.8154 -1.1617 O.3 1 <0> -0.5495 34 H11 -1.3670 1.0053 -2.2172 H 1 <0> 0.0376 35 H12 -1.6840 1.3393 -0.4978 H 1 <0> 0.0625 36 H13 1.8829 1.1343 0.6210 H 1 <0> 0.3735 37 H14 1.1506 -1.8588 2.9078 H 1 <0> 0.3710 38 H15 4.0712 -3.2778 3.8438 H 1 <0> 0.3908 39 H16 2.6647 -4.5839 -0.7555 H 1 <0> 0.0695 40 H17 3.7380 -3.8618 -1.9782 H 1 <0> 0.0559 41 H18 4.6288 -5.8980 -1.1031 H 1 <0> 0.3824 42 H19 0.5612 -4.9577 -1.9219 H 1 <0> 0.3793 43 H20 -0.4511 -3.7181 1.0582 H 1 <0> 0.3774 44 H21 -3.4462 -1.3200 0.4566 H 1 <0> 0.3791 45 H22 0.0391 2.7425 -1.3740 H 1 <0> 0.3694 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 28 1 27 18 19 1 28 19 20 1 29 19 21 1 30 19 27 1 31 21 22 1 32 21 23 1 33 21 26 1 34 23 24 1 35 23 25 1 36 25 36 1 37 26 37 1 38 27 38 1 39 28 29 1 40 28 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC03830982 45 46 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.3081 2.1934 2.4450 C.3 1 <0> 0.0922 2 C2 -0.2910 0.8816 1.6577 C.3 1 <0> 0.1101 3 H1 0.1875 1.0435 0.6918 H 1 <0> 0.0727 4 C3 -1.7271 0.3975 1.4412 C.3 1 <0> 0.0920 5 H2 -2.2719 1.1287 0.8440 H 1 <0> 0.0692 6 C4 -1.6994 -0.9458 0.7055 C.3 1 <0> 0.0779 7 H3 -1.2519 -0.8129 -0.2795 H 1 <0> 0.0740 8 C5 -0.8659 -1.9426 1.5167 C.3 1 <0> 0.0700 9 H4 -0.7948 -2.8849 0.9735 H 1 <0> 0.0623 10 C6 0.5369 -1.3680 1.7303 C.3 1 <0> 0.2194 11 H5 1.0264 -1.2358 0.7654 H 1 <0> 0.0441 12 O1 0.4376 -0.1049 2.3912 O.3 1 <0> -0.3474 13 O2 1.3031 -2.2676 2.5339 O.3 1 <0> -0.3034 14 C7 2.6939 -1.9466 2.6008 C.3 1 <0> 0.0759 15 H6 2.8797 -1.0178 2.0615 H 1 <0> 0.0885 16 C8 3.5108 -3.0770 1.9694 C.3 1 <0> 0.0956 17 H7 4.5684 -2.8134 1.9843 H 1 <0> 0.0802 18 O3 3.3093 -4.2809 2.7124 O.3 1 <0> -0.3775 19 C9 3.7259 -4.2010 4.0771 C.3 1 <0> 0.2373 20 H8 4.7862 -3.9521 4.1195 H 1 <0> 0.0557 21 C10 2.9176 -3.1158 4.7931 C.3 1 <0> 0.0633 22 H9 3.2642 -3.0229 5.8224 H 1 <0> 0.0675 23 C11 3.1111 -1.7804 4.0653 C.3 1 <0> 0.1076 24 H10 4.1597 -1.4870 4.1147 H 1 <0> 0.0774 25 O4 2.3024 -0.7763 4.6817 O.3 1 <0> -0.5183 26 O5 1.5328 -3.4685 4.7856 O.3 1 <0> -0.5181 27 O6 3.5058 -5.4597 4.7169 O.3 1 <0> -0.5419 28 C12 3.0578 -3.2877 0.5233 C.3 1 <0> 0.0860 29 O7 3.8968 -4.2611 -0.1017 O.3 1 <0> -0.5640 30 O8 -1.4892 -2.1672 2.7828 O.3 1 <0> -0.5213 31 O9 -3.0325 -1.4399 0.5621 O.3 1 <0> -0.5482 32 O10 -2.3729 0.2374 2.7059 O.3 1 <0> -0.5257 33 O11 1.0223 2.7051 2.5470 O.3 1 <0> -0.5677 34 H11 -0.9377 2.9185 1.9293 H 1 <0> 0.0592 35 H12 -0.7054 2.0126 3.4437 H 1 <0> 0.0693 36 H13 2.5126 -0.6185 5.6123 H 1 <0> 0.3750 37 H14 1.3380 -4.3066 5.2268 H 1 <0> 0.3765 38 H15 3.9876 -6.1951 4.3143 H 1 <0> 0.3933 39 H16 2.0255 -3.6376 0.5133 H 1 <0> 0.0623 40 H17 3.1273 -2.3454 -0.0202 H 1 <0> 0.0606 41 H18 3.6669 -4.4453 -1.0227 H 1 <0> 0.3840 42 H19 -1.0141 -2.7897 3.3502 H 1 <0> 0.3855 43 H20 -3.0899 -2.2895 0.1039 H 1 <0> 0.3850 44 H21 -3.2883 -0.0680 2.6442 H 1 <0> 0.3827 45 H22 1.0873 3.5374 3.0349 H 1 <0> 0.3815 @BOND 1 1 2 1 2 1 33 1 3 1 34 1 4 1 35 1 5 2 3 1 6 2 12 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 32 1 11 6 7 1 12 6 8 1 13 6 31 1 14 8 9 1 15 8 10 1 16 8 30 1 17 10 11 1 18 10 12 1 19 10 13 1 20 13 14 1 21 14 15 1 22 14 23 1 23 14 16 1 24 16 17 1 25 16 18 1 26 16 28 1 27 18 19 1 28 19 20 1 29 19 21 1 30 19 27 1 31 21 22 1 32 21 23 1 33 21 26 1 34 23 24 1 35 23 25 1 36 25 36 1 37 26 37 1 38 27 38 1 39 28 29 1 40 28 39 1 41 28 40 1 42 29 41 1 43 30 42 1 44 31 43 1 45 32 44 1 46 33 45 1 @MOLECULE ZINC03830971 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 1.5204 -0.2292 -0.9809 C.3 1 <0> -0.1827 2 C2 0.4015 -0.0858 0.0527 C.3 1 <0> 0.0310 3 H1 0.1330 0.9658 0.1539 H 1 <0> 0.1600 4 C3 -0.8215 -0.8825 -0.4058 C.3 1 <0> 0.0307 5 O1 -0.4424 -2.2384 -0.6505 O.3 1 <0> -0.3232 6 C4 -1.4189 -3.0865 -1.0677 C.ar 1 <0> 0.1127 7 C5 -2.7142 -2.6218 -1.2435 C.ar 1 <0> -0.2047 8 C6 -3.7050 -3.4858 -1.6681 C.ar 1 <0> -0.0785 9 C7 -3.4067 -4.8126 -1.9174 C.ar 1 <0> -0.1408 10 C8 -2.1166 -5.2783 -1.7425 C.ar 1 <0> -0.0761 11 C9 -1.1210 -4.4169 -1.3240 C.ar 1 <0> -0.1398 12 N1 0.8633 -0.6002 1.3489 N.4 1 <0> -0.5114 13 C10 -0.1542 -0.3303 2.3735 C.3 1 <0> -0.0135 14 H2 -1.1112 -0.7415 2.0523 H 1 <0> 0.1486 15 C11 -0.2894 1.1807 2.5724 C.3 1 <0> -0.1763 16 C12 0.2645 -0.9829 3.6924 C.3 1 <0> 0.1433 17 H3 -0.5305 -0.8588 4.4277 H 1 <0> 0.1525 18 C13 0.5168 -2.4516 3.4683 C.ar 1 <0> -0.1758 19 C14 1.7539 -2.8793 3.0228 C.ar 1 <0> -0.1250 20 C15 1.9876 -4.2250 2.8162 C.ar 1 <0> -0.1301 21 C16 0.9798 -5.1477 3.0565 C.ar 1 <0> 0.1357 22 C17 -0.2604 -4.7161 3.5039 C.ar 1 <0> -0.1299 23 C18 -0.4874 -3.3697 3.7139 C.ar 1 <0> -0.0744 24 O2 1.2071 -6.4721 2.8536 O.3 1 <0> -0.4953 25 O3 1.4587 -0.3623 4.1729 O.3 1 <0> -0.5265 26 H4 1.8202 -1.2750 -1.0490 H 1 <0> 0.0901 27 H5 1.1628 0.1102 -1.9530 H 1 <0> 0.1101 28 H6 2.3754 0.3748 -0.6771 H 1 <0> 0.0865 29 H7 -1.5860 -0.8535 0.3707 H 1 <0> 0.0846 30 H8 -1.2176 -0.4450 -1.3221 H 1 <0> 0.1105 31 H9 -2.9479 -1.5856 -1.0483 H 1 <0> 0.1257 32 H10 -4.7136 -3.1245 -1.8052 H 1 <0> 0.1309 33 H11 -4.1828 -5.4866 -2.2490 H 1 <0> 0.1313 34 H12 -1.8862 -6.3152 -1.9375 H 1 <0> 0.1360 35 H13 -0.1125 -4.7801 -1.1918 H 1 <0> 0.1313 36 H14 1.0163 -1.5952 1.2807 H 1 <0> 0.4318 37 H15 -0.9622 1.3786 3.4068 H 1 <0> 0.1114 38 H16 0.6902 1.6081 2.7863 H 1 <0> 0.0896 39 H17 -0.6925 1.6319 1.6657 H 1 <0> 0.0837 40 H18 2.5381 -2.1606 2.8359 H 1 <0> 0.1220 41 H19 2.9538 -4.5585 2.4676 H 1 <0> 0.1410 42 H20 -1.0465 -5.4325 3.6916 H 1 <0> 0.1414 43 H21 -1.4513 -3.0336 4.0664 H 1 <0> 0.1370 44 H22 1.5465 -6.9366 3.6308 H 1 <0> 0.4046 45 H23 2.2099 -0.4338 3.5681 H 1 <0> 0.3682 46 H24 1.7264 -0.1439 1.6036 H 1 <0> 0.4217 @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 12 1 8 4 5 1 9 4 29 1 10 4 30 1 11 5 6 1 12 6 11 ar 13 6 7 ar 14 7 8 ar 15 7 31 1 16 8 9 ar 17 8 32 1 18 9 10 ar 19 9 33 1 20 10 11 ar 21 10 34 1 22 11 35 1 23 12 13 1 24 12 36 1 25 12 46 1 26 13 14 1 27 13 15 1 28 13 16 1 29 15 37 1 30 15 38 1 31 15 39 1 32 16 17 1 33 16 18 1 34 16 25 1 35 18 23 ar 36 18 19 ar 37 19 20 ar 38 19 40 1 39 20 21 ar 40 20 41 1 41 21 22 ar 42 21 24 1 43 22 23 ar 44 22 42 1 45 23 43 1 46 24 44 1 47 25 45 1 @MOLECULE ZINC03830970 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.8860 -0.3008 1.2292 C.3 1 <0> -0.1823 2 C2 0.0523 0.0825 0.0049 C.3 1 <0> 0.0314 3 H1 -0.0709 1.1651 -0.0263 H 1 <0> 0.1566 4 C3 -1.3216 -0.5848 0.0942 C.3 1 <0> 0.0307 5 O1 -1.1566 -1.9954 0.2523 O.3 1 <0> -0.3244 6 C4 -2.2881 -2.7420 0.3482 C.ar 1 <0> 0.1108 7 C5 -3.5316 -2.1302 0.2855 C.ar 1 <0> -0.2040 8 C6 -4.6803 -2.8914 0.3827 C.ar 1 <0> -0.0781 9 C7 -4.5914 -4.2619 0.5429 C.ar 1 <0> -0.1404 10 C8 -3.3532 -4.8740 0.6061 C.ar 1 <0> -0.0767 11 C9 -2.2016 -4.1179 0.5032 C.ar 1 <0> -0.1421 12 N1 0.7371 -0.3678 -1.2142 N.4 1 <0> -0.5010 13 C10 0.0138 0.1270 -2.3932 C.3 1 <0> -0.0148 14 H2 -1.0314 -0.1759 -2.3318 H 1 <0> 0.1485 15 C11 0.1004 1.6538 -2.4410 C.3 1 <0> -0.1970 16 C12 0.6412 -0.4592 -3.6596 C.3 1 <0> 0.1436 17 H3 0.6599 -1.5466 -3.5859 H 1 <0> 0.1315 18 C13 -0.1742 -0.0511 -4.8594 C.ar 1 <0> -0.1519 19 C14 0.0608 1.1660 -5.4719 C.ar 1 <0> -0.0896 20 C15 -0.6855 1.5427 -6.5716 C.ar 1 <0> -0.1399 21 C16 -1.6713 0.6985 -7.0617 C.ar 1 <0> 0.1324 22 C17 -1.9048 -0.5224 -6.4456 C.ar 1 <0> -0.1400 23 C18 -1.1522 -0.8967 -5.3493 C.ar 1 <0> -0.0828 24 O2 -2.4072 1.0669 -8.1432 O.3 1 <0> -0.4970 25 O3 1.9757 0.0317 -3.8012 O.3 1 <0> -0.5443 26 H4 0.9363 -1.3867 1.3091 H 1 <0> 0.0929 27 H5 1.8930 0.1029 1.1239 H 1 <0> 0.0853 28 H6 0.4226 0.1085 2.1269 H 1 <0> 0.1078 29 H7 -1.8651 -0.1844 0.9500 H 1 <0> 0.1093 30 H8 -1.8827 -0.3847 -0.8186 H 1 <0> 0.0846 31 H9 -3.6016 -1.0597 0.1611 H 1 <0> 0.1258 32 H10 -5.6486 -2.4156 0.3339 H 1 <0> 0.1311 33 H11 -5.4906 -4.8552 0.6190 H 1 <0> 0.1317 34 H12 -3.2864 -5.9446 0.7316 H 1 <0> 0.1367 35 H13 -1.2347 -4.5970 0.5482 H 1 <0> 0.1331 36 H14 1.6799 -0.0084 -1.2227 H 1 <0> 0.4318 37 H15 -0.4229 2.0745 -1.5823 H 1 <0> 0.0902 38 H16 1.1463 1.9595 -2.4146 H 1 <0> 0.0868 39 H17 -0.3606 2.0153 -3.3602 H 1 <0> 0.1146 40 H18 0.8283 1.8230 -5.0900 H 1 <0> 0.1280 41 H19 -0.5021 2.4938 -7.0493 H 1 <0> 0.1386 42 H20 -2.6717 -1.1814 -6.8252 H 1 <0> 0.1386 43 H21 -1.3307 -1.8490 -4.8720 H 1 <0> 0.1317 44 H22 -2.0281 0.7917 -8.9891 H 1 <0> 0.4026 45 H23 2.0352 0.9942 -3.8726 H 1 <0> 0.3861 46 H24 0.7614 -1.3763 -1.2334 H 1 <0> 0.4337 @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 12 1 8 4 5 1 9 4 29 1 10 4 30 1 11 5 6 1 12 6 11 ar 13 6 7 ar 14 7 8 ar 15 7 31 1 16 8 9 ar 17 8 32 1 18 9 10 ar 19 9 33 1 20 10 11 ar 21 10 34 1 22 11 35 1 23 12 13 1 24 12 36 1 25 12 46 1 26 13 14 1 27 13 15 1 28 13 16 1 29 15 37 1 30 15 38 1 31 15 39 1 32 16 17 1 33 16 18 1 34 16 25 1 35 18 23 ar 36 18 19 ar 37 19 20 ar 38 19 40 1 39 20 21 ar 40 20 41 1 41 21 22 ar 42 21 24 1 43 22 23 ar 44 22 42 1 45 23 43 1 46 24 44 1 47 25 45 1 @MOLECULE ZINC03830969 46 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> -0.1826 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.0311 3 H1 -1.0205 -0.3814 0.0098 H 1 <0> 0.1572 4 C3 0.7182 -0.4975 -1.2568 C.3 1 <0> 0.0321 5 O1 2.0188 0.0904 -1.3262 O.3 1 <0> -0.3257 6 C4 2.7919 -0.2461 -2.3921 C.ar 1 <0> 0.1113 7 C5 2.3064 -1.1196 -3.3544 C.ar 1 <0> -0.2038 8 C6 3.0940 -1.4597 -4.4372 C.ar 1 <0> -0.0783 9 C7 4.3653 -0.9307 -4.5621 C.ar 1 <0> -0.1408 10 C8 4.8517 -0.0603 -3.6041 C.ar 1 <0> -0.0772 11 C9 4.0657 0.2878 -2.5227 C.ar 1 <0> -0.1424 12 N1 0.7126 -0.4907 1.1921 N.4 1 <0> -0.5012 13 C10 -0.0398 -0.1189 2.3978 C.3 1 <0> -0.0133 14 H2 -0.2092 0.9579 2.4027 H 1 <0> 0.1538 15 C11 -1.3855 -0.8468 2.4039 C.3 1 <0> -0.1958 16 C12 0.7599 -0.5150 3.6405 C.3 1 <0> 0.1425 17 H3 1.7523 -0.0668 3.5920 H 1 <0> 0.1316 18 C13 0.0469 -0.0245 4.8742 C.ar 1 <0> -0.1518 19 C14 -0.9541 -0.7901 5.4430 C.ar 1 <0> -0.0891 20 C15 -1.6096 -0.3425 6.5737 C.ar 1 <0> -0.1402 21 C16 -1.2623 0.8761 7.1387 C.ar 1 <0> 0.1322 22 C17 -0.2572 1.6421 6.5663 C.ar 1 <0> -0.1403 23 C18 0.3987 1.1876 5.4386 C.ar 1 <0> -0.0829 24 O2 -1.9059 1.3188 8.2507 O.3 1 <0> -0.4971 25 O3 0.8820 -1.9378 3.6948 O.3 1 <0> -0.5451 26 H4 1.0039 1.9031 0.0027 H 1 <0> 0.0925 27 H5 -0.5459 1.8868 -0.8726 H 1 <0> 0.1077 28 H6 -0.5289 1.8773 0.9072 H 1 <0> 0.0833 29 H7 0.8116 -1.5829 -1.2198 H 1 <0> 0.0871 30 H8 0.1430 -0.2121 -2.1375 H 1 <0> 0.1097 31 H9 1.3137 -1.5336 -3.2569 H 1 <0> 0.1266 32 H10 2.7165 -2.1396 -5.1865 H 1 <0> 0.1312 33 H11 4.9797 -1.1981 -5.4091 H 1 <0> 0.1316 34 H12 5.8452 0.3513 -3.7038 H 1 <0> 0.1365 35 H13 4.4444 0.9711 -1.7770 H 1 <0> 0.1326 36 H14 0.7982 -1.4950 1.1455 H 1 <0> 0.4291 37 H15 -1.9553 -0.5646 1.5185 H 1 <0> 0.0901 38 H16 -1.2162 -1.9236 2.3989 H 1 <0> 0.0848 39 H17 -1.9438 -0.5709 3.2985 H 1 <0> 0.1144 40 H18 -1.2241 -1.7386 5.0028 H 1 <0> 0.1273 41 H19 -2.3919 -0.9405 7.0172 H 1 <0> 0.1383 42 H20 0.0149 2.5911 7.0042 H 1 <0> 0.1387 43 H21 1.1842 1.7816 4.9952 H 1 <0> 0.1324 44 H22 -1.4941 1.0410 9.0803 H 1 <0> 0.4026 45 H23 0.0358 -2.4037 3.7396 H 1 <0> 0.3859 46 H24 1.6317 -0.0761 1.2281 H 1 <0> 0.4333 @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 12 1 8 4 5 1 9 4 29 1 10 4 30 1 11 5 6 1 12 6 11 ar 13 6 7 ar 14 7 8 ar 15 7 31 1 16 8 9 ar 17 8 32 1 18 9 10 ar 19 9 33 1 20 10 11 ar 21 10 34 1 22 11 35 1 23 12 13 1 24 12 36 1 25 12 46 1 26 13 14 1 27 13 15 1 28 13 16 1 29 15 37 1 30 15 38 1 31 15 39 1 32 16 17 1 33 16 18 1 34 16 25 1 35 18 23 ar 36 18 19 ar 37 19 20 ar 38 19 40 1 39 20 21 ar 40 20 41 1 41 21 22 ar 42 21 24 1 43 22 23 ar 44 22 42 1 45 23 43 1 46 24 44 1 47 25 45 1 @MOLECULE ZINC03830942 18 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0168 1.3886 0.0097 C.ar 1 <0> -0.1476 2 C2 1.1578 2.0863 0.0022 C.ar 1 <0> -0.0706 3 C3 2.3621 1.3587 -0.0132 C.ar 1 <0> -0.0549 4 C4 3.6085 2.0073 -0.0210 C.ar 1 <0> -0.0940 5 C5 4.7535 1.2697 -0.0355 C.ar 1 <0> -0.0319 6 C6 4.7083 -0.1224 -0.0427 C.ar 1 <0> -0.1310 7 C7 3.5152 -0.7877 -0.0354 C.ar 1 <0> 0.2015 8 C8 2.3089 -0.0570 -0.0203 C.ar 1 <0> 0.1069 9 N1 1.1264 -0.6784 -0.0123 N.ar 1 <0> -0.4494 10 C9 0.0021 -0.0041 0.0020 C.ar 1 <0> 0.1337 11 O1 3.4907 -2.1462 -0.0431 O.3 1 <0> -0.4659 12 I1 6.4972 -1.2125 -0.0658 I 1 <0> 0.0007 13 I2 3.7054 4.1001 -0.0111 I 1 <0> -0.0115 14 H1 -0.9589 1.9163 0.0260 H 1 <0> 0.1485 15 H2 1.1619 3.1663 0.0076 H 1 <0> 0.1487 16 H3 5.7100 1.7713 -0.0419 H 1 <0> 0.1452 17 H4 -0.9340 -0.5427 0.0081 H 1 <0> 0.1697 18 H5 3.4919 -2.5446 0.8380 H 1 <0> 0.4017 @BOND 1 1 10 ar 2 1 2 ar 3 1 14 1 4 2 3 ar 5 2 15 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 13 1 10 5 6 ar 11 5 16 1 12 6 7 ar 13 6 12 1 14 7 8 ar 15 7 11 1 16 8 9 ar 17 9 10 ar 18 10 17 1 19 11 18 1 @MOLECULE ZINC03830925 64 68 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.5512 3.2990 1.1029 C.3 1 <0> -0.1964 2 C2 2.5826 2.4185 0.3109 C.3 1 <0> 0.0734 3 H1 1.7277 3.0145 -0.0085 H 1 <0> 0.1301 4 C3 3.2971 1.8511 -0.9184 C.3 1 <0> 0.0563 5 H2 2.5966 1.2565 -1.5048 H 1 <0> 0.0960 6 C4 4.4607 0.9666 -0.4600 C.3 1 <0> 0.0345 7 H3 5.1861 1.5713 0.0841 H 1 <0> 0.1540 8 C5 3.9200 -0.1342 0.4577 C.3 1 <0> -0.1692 9 C6 3.1814 0.5098 1.6339 C.3 1 <0> 0.2575 10 H4 3.8793 1.1122 2.2154 H 1 <0> 0.0730 11 O1 2.1319 1.3431 1.1371 O.3 1 <0> -0.3668 12 O2 2.6262 -0.5116 2.4649 O.3 1 <0> -0.3452 13 C7 2.1184 -0.0339 3.7122 C.3 1 <0> 0.1539 14 H5 1.6849 0.9558 3.5682 H 1 <0> 0.1068 15 C8 3.2628 0.0597 4.7188 C.3 1 <0> -0.1220 16 C9 2.6668 0.3627 6.0988 C.3 1 <0> 0.0946 17 C10 1.9139 -0.8760 6.5788 C.3 1 <0> -0.1011 18 C11 0.9545 -1.3583 5.5211 C.ar 1 <0> -0.0504 19 C12 1.0514 -0.9761 4.2077 C.ar 1 <0> -0.0724 20 C13 0.1347 -1.4629 3.2659 C.ar 1 <0> 0.1818 21 C14 -0.8817 -2.3345 3.6518 C.ar 1 <0> -0.1464 22 C15 -0.9826 -2.7245 5.0027 C.ar 1 <0> -0.1248 23 C16 -0.0642 -2.2320 5.9254 C.ar 1 <0> 0.1538 24 O3 -0.1545 -2.6033 7.2265 O.3 1 <0> -0.4692 25 C17 -2.0526 -3.6437 5.4274 C.2 1 <0> 0.4319 26 O4 -2.1402 -3.9790 6.5926 O.2 1 <0> -0.4071 27 C18 -3.0196 -4.1571 4.4345 C.ar 1 <0> -0.1204 28 C19 -4.0338 -5.0266 4.8265 C.ar 1 <0> -0.0673 29 C20 -4.9343 -5.5023 3.8903 C.ar 1 <0> -0.0950 30 C21 -4.8343 -5.1204 2.5646 C.ar 1 <0> -0.0969 31 C22 -3.8326 -4.2573 2.1579 C.ar 1 <0> -0.0681 32 C23 -2.9183 -3.7687 3.0870 C.ar 1 <0> -0.1232 33 C24 -1.8446 -2.8464 2.6616 C.2 1 <0> 0.4383 34 O5 -1.7565 -2.5106 1.4964 O.2 1 <0> -0.4181 35 O6 0.2379 -1.0828 1.9683 O.3 1 <0> -0.4568 36 C25 3.7725 0.6924 7.0683 C.2 1 <0> 0.3406 37 O7 4.8884 0.2724 6.8770 O.2 1 <0> -0.4373 38 C26 3.4855 1.5462 8.2765 C.3 1 <0> -0.2086 39 O8 1.7651 1.4671 6.0020 O.3 1 <0> -0.5385 40 N1 5.1071 0.3591 -1.6309 N.4 1 <0> -0.6291 41 O9 3.7979 2.9247 -1.7176 O.3 1 <0> -0.5632 42 H6 4.4060 2.7029 1.4222 H 1 <0> 0.0576 43 H7 3.8952 4.1190 0.4725 H 1 <0> 0.0867 44 H8 3.0424 3.7026 1.9783 H 1 <0> 0.0823 45 H9 3.2321 -0.7689 -0.1008 H 1 <0> 0.1127 46 H10 4.7484 -0.7352 0.8329 H 1 <0> 0.1174 47 H11 3.8019 -0.8871 4.7513 H 1 <0> 0.1011 48 H12 3.9429 0.8605 4.4284 H 1 <0> 0.0824 49 H13 2.6295 -1.6672 6.8022 H 1 <0> 0.1070 50 H14 1.3574 -0.6300 7.4832 H 1 <0> 0.1005 51 H15 -0.7087 -2.0211 7.7641 H 1 <0> 0.4002 52 H16 -4.1172 -5.3295 5.8598 H 1 <0> 0.1454 53 H17 -5.7204 -6.1767 4.1964 H 1 <0> 0.1412 54 H18 -5.5426 -5.4986 1.8424 H 1 <0> 0.1405 55 H19 -3.7599 -3.9634 1.1212 H 1 <0> 0.1436 56 H20 0.7296 -1.7044 1.4143 H 1 <0> 0.3936 57 H21 2.4327 1.8286 8.2801 H 1 <0> 0.0816 58 H22 3.7138 0.9833 9.1816 H 1 <0> 0.1028 59 H23 4.1024 2.4441 8.2417 H 1 <0> 0.1024 60 H24 1.3517 1.7121 6.8412 H 1 <0> 0.3870 61 H25 5.4566 1.0861 -2.2371 H 1 <0> 0.4459 62 H26 5.8733 -0.2233 -1.3278 H 1 <0> 0.4384 63 H27 3.1139 3.5280 -2.0389 H 1 <0> 0.4122 64 H28 4.4355 -0.2028 -2.1322 H 1 <0> 0.4346 @BOND 1 1 2 1 2 1 42 1 3 1 43 1 4 1 44 1 5 2 3 1 6 2 11 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 41 1 11 6 7 1 12 6 8 1 13 6 40 1 14 8 9 1 15 8 45 1 16 8 46 1 17 9 10 1 18 9 11 1 19 9 12 1 20 12 13 1 21 13 14 1 22 13 19 1 23 13 15 1 24 15 16 1 25 15 47 1 26 15 48 1 27 16 17 1 28 16 36 1 29 16 39 1 30 17 18 1 31 17 49 1 32 17 50 1 33 18 23 ar 34 18 19 ar 35 19 20 ar 36 20 21 ar 37 20 35 1 38 21 33 1 39 21 22 ar 40 22 23 ar 41 22 25 1 42 23 24 1 43 24 51 1 44 25 26 2 45 25 27 1 46 27 32 ar 47 27 28 ar 48 28 29 ar 49 28 52 1 50 29 30 ar 51 29 53 1 52 30 31 ar 53 30 54 1 54 31 32 ar 55 31 55 1 56 32 33 1 57 33 34 2 58 35 56 1 59 36 37 2 60 36 38 1 61 38 57 1 62 38 58 1 63 38 59 1 64 39 60 1 65 40 61 1 66 40 62 1 67 40 64 1 68 41 63 1 @MOLECULE ZINC00049154 23 23 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0127 1.0858 0.0080 C.3 1 <0> -0.1000 2 C2 -0.7416 1.5850 -1.2129 C.ar 1 <0> 0.1046 3 C3 -2.1115 1.7950 -1.1564 C.ar 1 <0> 0.0742 4 C4 -2.7717 2.2565 -2.2909 C.ar 1 <0> -0.0709 5 C5 -2.0282 2.4885 -3.4366 C.ar 1 <0> -0.1189 6 C6 -0.6656 2.2557 -3.4156 C.ar 1 <0> 0.1173 7 N1 -0.0697 1.8229 -2.3220 N.ar 1 <0> -0.4637 8 C7 -2.6970 2.9882 -4.6912 C.3 1 <0> 0.1224 9 O1 -1.7196 3.1457 -5.7217 O.3 1 <0> -0.5687 10 C8 -4.2592 2.4977 -2.2739 C.3 1 <0> 0.1154 11 O2 -4.5188 3.8448 -1.8740 O.3 1 <0> -0.5659 12 O3 -2.7992 1.5528 -0.0094 O.3 1 <0> -0.4850 13 H1 0.0021 -0.0041 0.0020 H 1 <0> 0.0815 14 H2 1.0099 1.4631 0.0003 H 1 <0> 0.0791 15 H3 -0.5229 1.4373 0.9048 H 1 <0> 0.0762 16 H4 -0.0808 2.4344 -4.3058 H 1 <0> 0.1714 17 H5 -3.4507 2.2692 -5.0122 H 1 <0> 0.0632 18 H6 -3.1725 3.9485 -4.4917 H 1 <0> 0.0689 19 H7 -2.0800 3.4653 -6.5601 H 1 <0> 0.3891 20 H8 -4.6659 2.3299 -3.2712 H 1 <0> 0.0602 21 H9 -4.7304 1.8123 -1.5694 H 1 <0> 0.0694 22 H10 -5.4583 4.0711 -1.8408 H 1 <0> 0.3863 23 H11 -2.8599 2.3160 0.5814 H 1 <0> 0.3941 @BOND 1 1 13 1 2 1 14 1 3 1 15 1 4 1 2 1 5 2 3 ar 6 2 7 ar 7 3 12 1 8 3 4 ar 9 4 5 ar 10 4 10 1 11 5 6 ar 12 5 8 1 13 6 7 ar 14 6 16 1 15 8 9 1 16 8 17 1 17 8 18 1 18 9 19 1 19 10 11 1 20 10 20 1 21 10 21 1 22 11 22 1 23 12 23 1 @MOLECULE ZINC02008250 54 57 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.5722 1.1063 0.4704 C.3 1 <0> -0.1149 2 C2 -0.0815 -0.2774 0.0397 C.3 1 <0> 0.0151 3 C3 0.9616 -0.1834 -1.1151 C.3 1 <0> 0.0176 4 H1 1.5979 0.6875 -0.9577 H 1 <0> 0.1034 5 N1 1.7889 -1.3909 -1.1424 N.am 1 <0> -0.5047 6 C4 2.1046 -1.9757 0.1682 C.3 1 <0> 0.1132 7 H2 3.1581 -2.0199 0.4444 H 1 <0> 0.1495 8 S1 1.0104 -1.0430 1.3212 S.3 1 <0> -0.3165 9 C5 1.4877 -3.2761 -0.3271 C.3 1 <0> 0.0782 10 H3 0.5584 -3.5443 0.1755 H 1 <0> 0.1495 11 C6 1.2905 -2.5397 -1.6178 C.2 1 <0> 0.4853 12 O1 0.8435 -2.8649 -2.6973 O.2 1 <0> -0.3895 13 N2 2.4363 -4.3892 -0.4131 N.am 1 <0> -0.6929 14 C7 1.9930 -5.6597 -0.3369 C.2 1 <0> 0.5250 15 O2 0.8089 -5.8815 -0.1972 O.2 1 <0> -0.5228 16 C8 2.9688 -6.8047 -0.4254 C.3 1 <0> 0.1909 17 H4 3.4903 -6.7646 -1.3818 H 1 <0> 0.1289 18 C9 3.9691 -6.7002 0.6969 C.ar 1 <0> -0.1017 19 C10 3.6333 -7.1366 1.9649 C.ar 1 <0> -0.0952 20 C11 4.5508 -7.0407 2.9944 C.ar 1 <0> -0.1189 21 C12 5.8043 -6.5088 2.7558 C.ar 1 <0> -0.1121 22 C13 6.1403 -6.0733 1.4876 C.ar 1 <0> -0.1148 23 C14 5.2243 -6.1731 0.4572 C.ar 1 <0> -0.0988 24 N3 2.2442 -8.0733 -0.3171 N.am 1 <0> -0.7134 25 C15 2.7664 -9.1954 -0.8509 C.2 1 <0> 0.7320 26 O3 3.8784 -9.1747 -1.3410 O.2 1 <0> -0.5219 27 N4 2.0555 -10.3403 -0.8411 N.am 1 <0> -0.5873 28 C16 0.6646 -10.4758 -0.3832 C.3 1 <0> 0.0674 29 C17 0.3531 -11.9713 -0.5861 C.3 1 <0> 0.0946 30 N5 1.6015 -12.5197 -1.1367 N.am 1 <0> -0.7332 31 C18 2.5017 -11.5345 -1.2522 C.2 1 <0> 0.7077 32 O4 3.6232 -11.7091 -1.6871 O.2 1 <0> -0.5307 33 C19 0.2398 -0.0437 -2.4306 C.2 1 <0> 0.4978 34 O5 -0.6452 0.7857 -2.5553 O.co2 1 <0> -0.6806 35 O6 0.5408 -0.7599 -3.3702 O.co2 1 <0> -0.6420 36 C20 -1.2497 -1.1948 -0.3270 C.3 1 <0> -0.1368 37 H5 0.2845 1.7547 0.6540 H 1 <0> 0.0622 38 H6 -1.1896 1.5348 -0.3190 H 1 <0> 0.0967 39 H7 -1.1611 1.0150 1.3831 H 1 <0> 0.0568 40 H8 3.3833 -4.2118 -0.5249 H 1 <0> 0.4091 41 H9 2.6540 -7.5521 2.1513 H 1 <0> 0.1186 42 H10 4.2882 -7.3809 3.9852 H 1 <0> 0.1227 43 H11 6.5208 -6.4332 3.5603 H 1 <0> 0.1227 44 H12 7.1195 -5.6574 1.3013 H 1 <0> 0.1265 45 H13 5.4882 -5.8363 -0.5344 H 1 <0> 0.1284 46 H14 1.3886 -8.1058 0.1387 H 1 <0> 0.4092 47 H15 0.5805 -10.2069 0.6697 H 1 <0> 0.0974 48 H16 0.0003 -9.8608 -0.9904 H 1 <0> 0.1021 49 H17 0.1143 -12.4450 0.3661 H 1 <0> 0.0908 50 H18 -0.4659 -12.0990 -1.2940 H 1 <0> 0.0916 51 H19 1.7484 -13.4468 -1.3813 H 1 <0> 0.4356 52 H20 -1.8047 -0.7615 -1.1591 H 1 <0> 0.0916 53 H21 -0.8663 -2.1733 -0.6164 H 1 <0> 0.0466 54 H22 -1.9103 -1.3033 0.5331 H 1 <0> 0.0642 @BOND 1 1 2 1 2 1 37 1 3 1 38 1 4 1 39 1 5 2 8 1 6 2 3 1 7 2 36 1 8 3 4 1 9 3 5 1 10 3 33 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 40 1 22 14 15 2 23 14 16 1 24 16 17 1 25 16 18 1 26 16 24 1 27 18 23 ar 28 18 19 ar 29 19 20 ar 30 19 41 1 31 20 21 ar 32 20 42 1 33 21 22 ar 34 21 43 1 35 22 23 ar 36 22 44 1 37 23 45 1 38 24 25 am 39 24 46 1 40 25 26 2 41 25 27 am 42 27 31 am 43 27 28 1 44 28 29 1 45 28 47 1 46 28 48 1 47 29 30 1 48 29 49 1 49 29 50 1 50 30 31 am 51 30 51 1 52 31 32 2 53 33 34 2 54 33 35 1 55 36 52 1 56 36 53 1 57 36 54 1 @MOLECULE ZINC03830924 64 68 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.6954 -1.9625 -2.3432 C.3 1 <0> -0.1574 2 C2 0.8229 -2.9590 -1.1892 C.3 1 <0> 0.0735 3 H1 1.5594 -3.7204 -1.4461 H 1 <0> 0.0812 4 C3 -0.5326 -3.6245 -0.9372 C.3 1 <0> 0.0537 5 H2 -1.2788 -2.8602 -0.7201 H 1 <0> 0.0959 6 C4 -0.4115 -4.5755 0.2575 C.3 1 <0> 0.0378 7 H3 0.2982 -5.3685 0.0217 H 1 <0> 0.1531 8 C5 0.0850 -3.7886 1.4742 C.3 1 <0> -0.1697 9 C6 1.4166 -3.1168 1.1290 C.3 1 <0> 0.2619 10 H4 2.1610 -3.8802 0.9027 H 1 <0> 0.0704 11 O1 1.2411 -2.2704 -0.0089 O.3 1 <0> -0.3705 12 O2 1.8584 -2.3353 2.2408 O.3 1 <0> -0.3470 13 C7 3.1995 -1.8569 2.1187 C.3 1 <0> 0.1535 14 H5 3.4085 -1.6375 1.0717 H 1 <0> 0.1072 15 C8 4.1645 -2.9337 2.6096 C.3 1 <0> -0.1215 16 C9 5.5710 -2.3264 2.6745 C.3 1 <0> 0.0946 17 C10 5.6049 -1.3153 3.8183 C.3 1 <0> -0.1011 18 C11 4.4564 -0.3458 3.7053 C.ar 1 <0> -0.0507 19 C12 3.3530 -0.5963 2.9306 C.ar 1 <0> -0.0750 20 C13 2.3114 0.3394 2.8697 C.ar 1 <0> 0.1808 21 C14 2.3857 1.5298 3.5902 C.ar 1 <0> -0.1427 22 C15 3.5217 1.7881 4.3839 C.ar 1 <0> -0.1252 23 C16 4.5473 0.8485 4.4334 C.ar 1 <0> 0.1541 24 O3 5.6429 1.0896 5.1953 O.3 1 <0> -0.4692 25 C17 3.6167 3.0427 5.1500 C.2 1 <0> 0.4320 26 O4 4.5970 3.2659 5.8336 O.2 1 <0> -0.4073 27 C18 2.5185 4.0298 5.0859 C.ar 1 <0> -0.1206 28 C19 2.5993 5.2180 5.8069 C.ar 1 <0> -0.0672 29 C20 1.5666 6.1361 5.7411 C.ar 1 <0> -0.0952 30 C21 0.4515 5.8818 4.9631 C.ar 1 <0> -0.0968 31 C22 0.3548 4.7062 4.2404 C.ar 1 <0> -0.0683 32 C23 1.3852 3.7716 4.2949 C.ar 1 <0> -0.1230 33 C24 1.2905 2.5127 3.5264 C.2 1 <0> 0.4377 34 O5 0.3105 2.2890 2.8425 O.2 1 <0> -0.4159 35 O6 1.2221 0.0841 2.1035 O.3 1 <0> -0.4568 36 C25 6.5827 -3.4142 2.9281 C.2 1 <0> 0.3406 37 O7 6.2467 -4.4345 3.4799 O.2 1 <0> -0.4373 38 C26 8.0136 -3.2287 2.4932 C.3 1 <0> -0.2085 39 O8 5.8690 -1.6687 1.4413 O.3 1 <0> -0.5386 40 N1 -1.7249 -5.1634 0.5527 N.4 1 <0> -0.6289 41 O9 -0.9263 -4.3605 -2.0971 O.3 1 <0> -0.5647 42 H6 1.6258 -1.4040 -2.4454 H 1 <0> 0.0858 43 H7 0.4919 -2.5019 -3.2683 H 1 <0> 0.0813 44 H8 -0.1224 -1.2717 -2.1380 H 1 <0> 0.0735 45 H9 -0.6488 -3.0276 1.7400 H 1 <0> 0.1126 46 H10 0.2269 -4.4682 2.3145 H 1 <0> 0.1183 47 H11 3.8641 -3.2717 3.6014 H 1 <0> 0.1013 48 H12 4.1592 -3.7752 1.9169 H 1 <0> 0.0828 49 H13 5.5354 -1.8452 4.7683 H 1 <0> 0.1070 50 H14 6.5447 -0.7644 3.7830 H 1 <0> 0.1005 51 H15 6.3536 1.5494 4.7279 H 1 <0> 0.4002 52 H16 3.4668 5.4226 6.4170 H 1 <0> 0.1454 53 H17 1.6312 7.0572 6.3012 H 1 <0> 0.1412 54 H18 -0.3489 6.6056 4.9199 H 1 <0> 0.1405 55 H19 -0.5187 4.5136 3.6352 H 1 <0> 0.1435 56 H20 0.5185 -0.3913 2.5662 H 1 <0> 0.3929 57 H21 8.1254 -2.2544 2.0174 H 1 <0> 0.0816 58 H22 8.6680 -3.2855 3.3630 H 1 <0> 0.1029 59 H23 8.2824 -4.0121 1.7845 H 1 <0> 0.1025 60 H24 6.7457 -1.2616 1.4145 H 1 <0> 0.3870 61 H25 -2.0528 -5.6757 -0.2523 H 1 <0> 0.4461 62 H26 -1.6439 -5.7896 1.3397 H 1 <0> 0.4387 63 H27 -1.0181 -3.8199 -2.8936 H 1 <0> 0.4110 64 H28 -2.3803 -4.4287 0.7736 H 1 <0> 0.4348 @BOND 1 1 2 1 2 1 42 1 3 1 43 1 4 1 44 1 5 2 3 1 6 2 11 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 41 1 11 6 7 1 12 6 8 1 13 6 40 1 14 8 9 1 15 8 45 1 16 8 46 1 17 9 10 1 18 9 11 1 19 9 12 1 20 12 13 1 21 13 14 1 22 13 19 1 23 13 15 1 24 15 16 1 25 15 47 1 26 15 48 1 27 16 17 1 28 16 36 1 29 16 39 1 30 17 18 1 31 17 49 1 32 17 50 1 33 18 23 ar 34 18 19 ar 35 19 20 ar 36 20 21 ar 37 20 35 1 38 21 33 1 39 21 22 ar 40 22 23 ar 41 22 25 1 42 23 24 1 43 24 51 1 44 25 26 2 45 25 27 1 46 27 32 ar 47 27 28 ar 48 28 29 ar 49 28 52 1 50 29 30 ar 51 29 53 1 52 30 31 ar 53 30 54 1 54 31 32 ar 55 31 55 1 56 32 33 1 57 33 34 2 58 35 56 1 59 36 37 2 60 36 38 1 61 38 57 1 62 38 58 1 63 38 59 1 64 39 60 1 65 40 61 1 66 40 62 1 67 40 64 1 68 41 63 1 @MOLECULE ZINC03830923 64 68 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 3.5512 3.2990 1.1029 C.3 1 <0> -0.2021 2 C2 2.5826 2.4185 0.3109 C.3 1 <0> 0.0722 3 H1 1.7277 3.0145 -0.0085 H 1 <0> 0.1303 4 C3 3.2971 1.8511 -0.9184 C.3 1 <0> 0.0549 5 H2 3.6801 2.6700 -1.5274 H 1 <0> 0.0963 6 C4 4.4607 0.9665 -0.4600 C.3 1 <0> 0.0359 7 H3 5.1861 1.5713 0.0841 H 1 <0> 0.1561 8 C5 3.9200 -0.1342 0.4577 C.3 1 <0> -0.1676 9 C6 3.1814 0.5098 1.6339 C.3 1 <0> 0.2614 10 H4 3.8793 1.1122 2.2154 H 1 <0> 0.0686 11 O1 2.1319 1.3431 1.1371 O.3 1 <0> -0.3621 12 O2 2.6262 -0.5116 2.4649 O.3 1 <0> -0.3449 13 C7 2.1184 -0.0339 3.7122 C.3 1 <0> 0.1541 14 H5 1.6849 0.9558 3.5682 H 1 <0> 0.1057 15 C8 3.2628 0.0597 4.7188 C.3 1 <0> -0.1217 16 C9 2.6668 0.3627 6.0988 C.3 1 <0> 0.0946 17 C10 1.9139 -0.8760 6.5788 C.3 1 <0> -0.1008 18 C11 0.9545 -1.3583 5.5211 C.ar 1 <0> -0.0510 19 C12 1.0514 -0.9761 4.2077 C.ar 1 <0> -0.0726 20 C13 0.1347 -1.4629 3.2659 C.ar 1 <0> 0.1827 21 C14 -0.8817 -2.3345 3.6518 C.ar 1 <0> -0.1470 22 C15 -0.9826 -2.7245 5.0027 C.ar 1 <0> -0.1250 23 C16 -0.0642 -2.2320 5.9254 C.ar 1 <0> 0.1529 24 O3 -0.1545 -2.6033 7.2265 O.3 1 <0> -0.4693 25 C17 -2.0526 -3.6437 5.4274 C.2 1 <0> 0.4321 26 O4 -2.1402 -3.9790 6.5926 O.2 1 <0> -0.4077 27 C18 -3.0196 -4.1571 4.4345 C.ar 1 <0> -0.1206 28 C19 -4.0338 -5.0266 4.8265 C.ar 1 <0> -0.0674 29 C20 -4.9343 -5.5023 3.8903 C.ar 1 <0> -0.0953 30 C21 -4.8343 -5.1204 2.5646 C.ar 1 <0> -0.0969 31 C22 -3.8326 -4.2573 2.1579 C.ar 1 <0> -0.0682 32 C23 -2.9183 -3.7687 3.0870 C.ar 1 <0> -0.1227 33 C24 -1.8446 -2.8464 2.6616 C.2 1 <0> 0.4376 34 O5 -1.7565 -2.5106 1.4964 O.2 1 <0> -0.4168 35 O6 0.2379 -1.0828 1.9683 O.3 1 <0> -0.4557 36 C25 3.7725 0.6924 7.0683 C.2 1 <0> 0.3406 37 O7 4.8884 0.2724 6.8770 O.2 1 <0> -0.4375 38 C26 3.4855 1.5462 8.2765 C.3 1 <0> -0.2086 39 O8 1.7651 1.4671 6.0020 O.3 1 <0> -0.5385 40 N1 5.1071 0.3591 -1.6309 N.4 1 <0> -0.6292 41 O9 2.3784 1.0728 -1.6880 O.3 1 <0> -0.5608 42 H6 4.4060 2.7029 1.4222 H 1 <0> 0.0601 43 H7 3.8952 4.1190 0.4725 H 1 <0> 0.0822 44 H8 3.0424 3.7026 1.9783 H 1 <0> 0.0867 45 H9 3.2321 -0.7689 -0.1008 H 1 <0> 0.1176 46 H10 4.7484 -0.7352 0.8329 H 1 <0> 0.1084 47 H11 3.8019 -0.8871 4.7513 H 1 <0> 0.1007 48 H12 3.9429 0.8605 4.4284 H 1 <0> 0.0818 49 H13 2.6295 -1.6672 6.8022 H 1 <0> 0.1067 50 H14 1.3574 -0.6300 7.4832 H 1 <0> 0.1003 51 H15 -0.7087 -2.0211 7.7641 H 1 <0> 0.3998 52 H16 -4.1172 -5.3295 5.8598 H 1 <0> 0.1452 53 H17 -5.7204 -6.1767 4.1964 H 1 <0> 0.1410 54 H18 -5.5426 -5.4986 1.8424 H 1 <0> 0.1404 55 H19 -3.7599 -3.9634 1.1212 H 1 <0> 0.1437 56 H20 0.7296 -1.7044 1.4143 H 1 <0> 0.3947 57 H21 2.4327 1.8286 8.2801 H 1 <0> 0.0816 58 H22 3.7138 0.9833 9.1816 H 1 <0> 0.1028 59 H23 4.1024 2.4441 8.2417 H 1 <0> 0.1022 60 H24 1.3517 1.7121 6.8412 H 1 <0> 0.3867 61 H25 5.4566 1.0861 -2.2371 H 1 <0> 0.4379 62 H26 5.8733 -0.2233 -1.3278 H 1 <0> 0.4378 63 H27 1.6131 1.5700 -2.0076 H 1 <0> 0.4123 64 H28 4.4355 -0.2028 -2.1322 H 1 <0> 0.4433 @BOND 1 1 2 1 2 1 42 1 3 1 43 1 4 1 44 1 5 2 3 1 6 2 11 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 41 1 11 6 7 1 12 6 8 1 13 6 40 1 14 8 9 1 15 8 45 1 16 8 46 1 17 9 10 1 18 9 11 1 19 9 12 1 20 12 13 1 21 13 14 1 22 13 19 1 23 13 15 1 24 15 16 1 25 15 47 1 26 15 48 1 27 16 17 1 28 16 36 1 29 16 39 1 30 17 18 1 31 17 49 1 32 17 50 1 33 18 23 ar 34 18 19 ar 35 19 20 ar 36 20 21 ar 37 20 35 1 38 21 33 1 39 21 22 ar 40 22 23 ar 41 22 25 1 42 23 24 1 43 24 51 1 44 25 26 2 45 25 27 1 46 27 32 ar 47 27 28 ar 48 28 29 ar 49 28 52 1 50 29 30 ar 51 29 53 1 52 30 31 ar 53 30 54 1 54 31 32 ar 55 31 55 1 56 32 33 1 57 33 34 2 58 35 56 1 59 36 37 2 60 36 38 1 61 38 57 1 62 38 58 1 63 38 59 1 64 39 60 1 65 40 61 1 66 40 62 1 67 40 64 1 68 41 63 1 @MOLECULE ZINC00049153 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.0612 1.5261 0.0180 C.3 1 <0> -0.1132 2 C2 0.1731 0.0235 -0.0084 C.2 1 <0> 0.0481 3 C3 0.2013 -0.6658 -1.1777 C.2 1 <0> -0.1453 4 S1 0.3393 -2.3392 -0.5700 S.3 1 <0> 0.4232 5 C4 0.3461 -1.9874 1.0759 C.2 1 <0> -0.0003 6 N1 0.2536 -0.6812 1.1026 N.pl3 1 <0> -0.3608 7 C5 0.2335 0.0104 2.3939 C.3 1 <0> 0.1215 8 C6 0.4731 -0.9844 3.5003 C.ar 1 <0> -0.3518 9 C7 -0.5850 -1.5588 4.1772 C.ar 1 <0> 0.2243 10 N2 -0.3371 -2.4299 5.1450 N.ar 1 <0> -0.5494 11 C8 0.8993 -2.7529 5.4674 C.ar 1 <0> 0.4008 12 N3 1.9381 -2.2294 4.8489 N.ar 1 <0> -0.5697 13 C9 1.7701 -1.3528 3.8629 C.ar 1 <0> 0.4713 14 N4 2.8646 -0.8091 3.2104 N.pl3 1 <0> -0.8293 15 C10 1.1312 -3.7483 6.5749 C.3 1 <0> -0.1002 16 C11 0.1347 -0.1592 -2.5954 C.3 1 <0> -0.0463 17 C12 1.5503 0.1203 -3.1042 C.3 1 <0> 0.0802 18 O1 1.4871 0.6007 -4.4485 O.3 1 <0> -0.5657 19 H1 1.0569 1.9633 0.0927 H 1 <0> 0.1058 20 H2 -0.4192 1.8708 -0.8977 H 1 <0> 0.1135 21 H3 -0.5349 1.8310 0.8780 H 1 <0> 0.0954 22 H4 0.4143 -2.6723 1.9082 H 1 <0> 0.2497 23 H5 1.0158 0.7692 2.4119 H 1 <0> 0.1255 24 H6 -0.7370 0.4856 2.5365 H 1 <0> 0.1385 25 H7 -1.6021 -1.3009 3.9213 H 1 <0> 0.1748 26 H8 2.7333 -0.1671 2.4953 H 1 <0> 0.4067 27 H9 3.7623 -1.0706 3.4686 H 1 <0> 0.4212 28 H10 1.1654 -4.7547 6.1576 H 1 <0> 0.0994 29 H11 2.0772 -3.5277 7.0694 H 1 <0> 0.0952 30 H12 0.3188 -3.6825 7.2986 H 1 <0> 0.0985 31 H13 -0.3369 -0.9111 -3.2281 H 1 <0> 0.1135 32 H14 -0.4504 0.7600 -2.6257 H 1 <0> 0.1204 33 H15 2.0219 0.8722 -2.4715 H 1 <0> 0.0545 34 H16 2.1354 -0.7988 -3.0739 H 1 <0> 0.0529 35 H17 2.3505 0.7991 -4.8363 H 1 <0> 0.3970 @BOND 1 1 2 1 2 1 19 1 3 1 20 1 4 1 21 1 5 2 6 1 6 2 3 2 7 3 4 1 8 3 16 1 9 4 5 1 10 5 6 2 11 5 22 1 12 6 7 1 13 7 8 1 14 7 23 1 15 7 24 1 16 8 13 ar 17 8 9 ar 18 9 10 ar 19 9 25 1 20 10 11 ar 21 11 12 ar 22 11 15 1 23 12 13 ar 24 13 14 1 25 14 26 1 26 14 27 1 27 15 28 1 28 15 29 1 29 15 30 1 30 16 17 1 31 16 31 1 32 16 32 1 33 17 18 1 34 17 33 1 35 17 34 1 36 18 35 1 @MOLECULE ZINC03830922 64 68 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.7129 -1.6554 -2.4723 C.3 1 <0> -0.1575 2 C2 0.9140 -2.7259 -1.3979 C.3 1 <0> 0.0715 3 H1 1.6834 -3.4265 -1.7223 H 1 <0> 0.0791 4 C3 -0.4004 -3.4785 -1.1747 C.3 1 <0> 0.0522 5 H2 -0.6882 -3.9893 -2.0936 H 1 <0> 0.0957 6 C4 -0.2072 -4.5071 -0.0562 C.3 1 <0> 0.0388 7 H3 0.5375 -5.2421 -0.3615 H 1 <0> 0.1555 8 C5 0.2720 -3.7866 1.2078 C.3 1 <0> -0.1680 9 C6 1.5604 -3.0222 0.8926 C.3 1 <0> 0.2658 10 H4 2.3384 -3.7267 0.5983 H 1 <0> 0.0652 11 O1 1.3194 -2.1049 -0.1763 O.3 1 <0> -0.3656 12 O2 1.9833 -2.3023 2.0524 O.3 1 <0> -0.3448 13 C7 3.2956 -1.7470 1.9454 C.3 1 <0> 0.1541 14 H5 3.4733 -1.4414 0.9143 H 1 <0> 0.1057 15 C8 4.3234 -2.8049 2.3408 C.3 1 <0> -0.1213 16 C9 5.6982 -2.1314 2.4287 C.3 1 <0> 0.0946 17 C10 5.7023 -1.2059 3.6433 C.3 1 <0> -0.1008 18 C11 4.5040 -0.2920 3.6197 C.ar 1 <0> -0.0511 19 C12 3.4002 -0.5427 2.8455 C.ar 1 <0> -0.0730 20 C13 2.3114 0.3394 2.8697 C.ar 1 <0> 0.1826 21 C14 2.3387 1.4764 3.6747 C.ar 1 <0> -0.1466 22 C15 3.4751 1.7352 4.4679 C.ar 1 <0> -0.1252 23 C16 4.5479 0.8492 4.4323 C.ar 1 <0> 0.1530 24 O3 5.6441 1.0910 5.1931 O.3 1 <0> -0.4694 25 C17 3.5207 2.9338 5.3229 C.2 1 <0> 0.4321 26 O4 4.5011 3.1575 6.0060 O.2 1 <0> -0.4077 27 C18 2.3726 3.8644 5.3485 C.ar 1 <0> -0.1206 28 C19 2.4066 4.9995 6.1538 C.ar 1 <0> -0.0674 29 C20 1.3273 5.8648 6.1716 C.ar 1 <0> -0.0953 30 C21 0.2121 5.6100 5.3941 C.ar 1 <0> -0.0969 31 C22 0.1615 4.4868 4.5883 C.ar 1 <0> -0.0682 32 C23 1.2390 3.6057 4.5580 C.ar 1 <0> -0.1228 33 C24 1.1939 2.4029 3.7003 C.2 1 <0> 0.4376 34 O5 0.2137 2.1788 3.0169 O.2 1 <0> -0.4166 35 O6 1.2221 0.0841 2.1035 O.3 1 <0> -0.4553 36 C25 6.7686 -3.1805 2.5860 C.2 1 <0> 0.3406 37 O7 6.4956 -4.2544 3.0661 O.2 1 <0> -0.4375 38 C26 8.1796 -2.8895 2.1441 C.3 1 <0> -0.2085 39 O8 5.9387 -1.3710 1.2430 O.3 1 <0> -0.5386 40 N1 -1.4827 -5.1833 0.2152 N.4 1 <0> -0.6290 41 O9 -1.4234 -2.5528 -0.8024 O.3 1 <0> -0.5599 42 H6 1.6714 -1.1933 -2.7086 H 1 <0> 0.0829 43 H7 0.2999 -2.1149 -3.3703 H 1 <0> 0.0806 44 H8 0.0243 -0.8953 -2.1035 H 1 <0> 0.0766 45 H9 -0.4944 -3.0869 1.5410 H 1 <0> 0.1175 46 H10 0.4651 -4.5178 1.9927 H 1 <0> 0.1087 47 H11 4.0596 -3.2295 3.3094 H 1 <0> 0.1008 48 H12 4.3478 -3.5929 1.5880 H 1 <0> 0.0821 49 H13 5.6780 -1.8065 4.5526 H 1 <0> 0.1067 50 H14 6.6121 -0.6057 3.6344 H 1 <0> 0.1002 51 H15 6.3215 1.6200 4.7500 H 1 <0> 0.3998 52 H16 3.2739 5.2040 6.7640 H 1 <0> 0.1452 53 H17 1.3557 6.7448 6.7970 H 1 <0> 0.1410 54 H18 -0.6248 6.2923 5.4166 H 1 <0> 0.1404 55 H19 -0.7124 4.2935 3.9840 H 1 <0> 0.1436 56 H20 0.5185 -0.3913 2.5662 H 1 <0> 0.3945 57 H21 8.2325 -1.8787 1.7397 H 1 <0> 0.0816 58 H22 8.8525 -2.9752 2.9972 H 1 <0> 0.1028 59 H23 8.4744 -3.6041 1.3756 H 1 <0> 0.1023 60 H24 6.7929 -0.9179 1.2328 H 1 <0> 0.3867 61 H25 -1.7996 -5.6516 -0.6205 H 1 <0> 0.4380 62 H26 -1.3543 -5.8606 0.9520 H 1 <0> 0.4378 63 H27 -1.5953 -1.8693 -1.4645 H 1 <0> 0.4101 64 H28 -2.1704 -4.5023 0.5004 H 1 <0> 0.4434 @BOND 1 1 2 1 2 1 42 1 3 1 43 1 4 1 44 1 5 2 3 1 6 2 11 1 7 2 4 1 8 4 5 1 9 4 6 1 10 4 41 1 11 6 7 1 12 6 8 1 13 6 40 1 14 8 9 1 15 8 45 1 16 8 46 1 17 9 10 1 18 9 11 1 19 9 12 1 20 12 13 1 21 13 14 1 22 13 19 1 23 13 15 1 24 15 16 1 25 15 47 1 26 15 48 1 27 16 17 1 28 16 36 1 29 16 39 1 30 17 18 1 31 17 49 1 32 17 50 1 33 18 23 ar 34 18 19 ar 35 19 20 ar 36 20 21 ar 37 20 35 1 38 21 33 1 39 21 22 ar 40 22 23 ar 41 22 25 1 42 23 24 1 43 24 51 1 44 25 26 2 45 25 27 1 46 27 32 ar 47 27 28 ar 48 28 29 ar 49 28 52 1 50 29 30 ar 51 29 53 1 52 30 31 ar 53 30 54 1 54 31 32 ar 55 31 55 1 56 32 33 1 57 33 34 2 58 35 56 1 59 36 37 2 60 36 38 1 61 38 57 1 62 38 58 1 63 38 59 1 64 39 60 1 65 40 61 1 66 40 62 1 67 40 64 1 68 41 63 1 @MOLECULE ZINC00049151 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.1221 1.4284 -0.6202 C.3 1 <0> -0.1005 2 C2 -0.0439 -0.0371 -0.2774 C.2 1 <0> 0.1876 3 C3 -1.0410 -0.7784 0.2465 C.2 1 <0> -0.3056 4 C4 -0.5633 -2.0986 0.4177 C.2 1 <0> 0.5431 5 O1 -1.1936 -3.0388 0.8670 O.2 1 <0> -0.5319 6 N1 0.7163 -2.1282 -0.0075 N.am 1 <0> -0.3725 7 N2 1.0473 -0.8406 -0.4503 N.pl3 1 <0> -0.3972 8 C5 2.3407 -0.4270 -1.0000 C.3 1 <0> 0.0984 9 C6 1.5590 -3.2442 -0.0113 C.ar 1 <0> 0.1484 10 C7 2.8473 -3.1452 0.4983 C.ar 1 <0> -0.1307 11 C8 3.6769 -4.2493 0.4935 C.ar 1 <0> -0.1029 12 C9 3.2262 -5.4525 -0.0179 C.ar 1 <0> -0.1187 13 C10 1.9442 -5.5543 -0.5264 C.ar 1 <0> -0.0993 14 C11 1.1076 -4.4555 -0.5193 C.ar 1 <0> -0.1037 15 C12 -2.4231 -0.2859 0.5905 C.3 1 <0> 0.0017 16 C13 -3.4595 -1.0695 -0.2174 C.3 1 <0> -0.1459 17 C14 -2.6802 -0.4907 2.0848 C.3 1 <0> -0.1461 18 H1 0.8326 1.7568 -1.0312 H 1 <0> 0.0748 19 H2 -0.9091 1.5876 -1.3573 H 1 <0> 0.0956 20 H3 -0.3462 2.0006 0.2800 H 1 <0> 0.0959 21 H4 3.0179 -0.1739 -0.1842 H 1 <0> 0.0710 22 H5 2.7650 -1.2433 -1.5844 H 1 <0> 0.0826 23 H6 2.2015 0.4442 -1.6402 H 1 <0> 0.1002 24 H7 3.2000 -2.2057 0.8975 H 1 <0> 0.1243 25 H8 4.6789 -4.1729 0.8892 H 1 <0> 0.1313 26 H9 3.8769 -6.3145 -0.0204 H 1 <0> 0.1301 27 H10 1.5955 -6.4952 -0.9257 H 1 <0> 0.1335 28 H11 0.1049 -4.5369 -0.9122 H 1 <0> 0.1309 29 H12 -2.5012 0.7744 0.3504 H 1 <0> 0.0734 30 H13 -3.3814 -2.1299 0.0228 H 1 <0> 0.0629 31 H14 -4.4591 -0.7133 0.0315 H 1 <0> 0.0544 32 H15 -3.2763 -0.9237 -1.2819 H 1 <0> 0.0488 33 H16 -3.6798 -0.1345 2.3336 H 1 <0> 0.0544 34 H17 -2.6021 -1.5510 2.3250 H 1 <0> 0.0630 35 H18 -1.9418 0.0676 2.6604 H 1 <0> 0.0487 @BOND 1 1 2 1 2 1 18 1 3 1 19 1 4 1 20 1 5 2 7 1 6 2 3 2 7 3 4 1 8 3 15 1 9 4 5 2 10 4 6 am 11 6 7 1 12 6 9 1 13 7 8 1 14 8 21 1 15 8 22 1 16 8 23 1 17 9 14 ar 18 9 10 ar 19 10 11 ar 20 10 24 1 21 11 12 ar 22 11 25 1 23 12 13 ar 24 12 26 1 25 13 14 ar 26 13 27 1 27 14 28 1 28 15 16 1 29 15 17 1 30 15 29 1 31 16 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 17 35 1 @MOLECULE ZINC03830902 54 56 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 2.2762 3.8125 3.6546 C.3 1 <0> -0.0447 2 N1 3.3098 3.2414 4.5283 N.4 1 <0> -0.2723 3 C2 2.7188 2.1790 5.3696 C.3 1 <0> -0.0070 4 C3 3.0195 0.8615 4.6124 C.3 1 <0> -0.1636 5 C4 4.4350 1.1432 4.0433 C.3 1 <0> 0.0728 6 H1 5.1992 0.9430 4.7943 H 1 <0> 0.1206 7 C5 4.3813 2.6484 3.7072 C.3 1 <0> -0.0104 8 O1 4.6701 0.3672 2.8665 O.3 1 <0> -0.3379 9 C6 5.2438 -0.8347 3.0337 C.2 1 <0> 0.4716 10 O2 5.5366 -1.2154 4.1424 O.2 1 <0> -0.4811 11 C7 5.5226 -1.7093 1.8386 C.3 1 <0> -0.1424 12 C8 6.2447 -2.9792 2.2933 C.3 1 <0> 0.2012 13 C9 7.4742 -2.6037 3.0797 C.ar 1 <0> -0.1053 14 C10 8.4067 -1.7412 2.5344 C.ar 1 <0> -0.1236 15 C11 9.5345 -1.3967 3.2557 C.ar 1 <0> -0.1198 16 C12 9.7295 -1.9144 4.5226 C.ar 1 <0> -0.1177 17 C13 8.7965 -2.7762 5.0682 C.ar 1 <0> -0.1172 18 C14 7.6666 -3.1173 4.3486 C.ar 1 <0> -0.0845 19 C15 6.6537 -3.7997 1.0684 C.3 1 <0> -0.0759 20 C16 5.4053 -4.2771 0.2857 C.3 1 <0> -0.1195 21 C17 5.8942 -5.5215 -0.4840 C.3 1 <0> -0.1254 22 C18 7.1107 -6.0647 0.2861 C.3 1 <0> -0.1271 23 C19 7.3184 -5.1315 1.4968 C.3 1 <0> -0.1110 24 O3 5.3714 -3.7551 3.1164 O.3 1 <0> -0.5417 25 C20 3.8698 4.2937 5.3867 C.3 1 <0> -0.0456 26 H2 1.8571 3.0268 3.0259 H 1 <0> 0.1224 27 H3 1.4858 4.2498 4.2646 H 1 <0> 0.1247 28 H4 2.7185 4.5845 3.0250 H 1 <0> 0.1241 29 H5 3.1895 2.1676 6.3527 H 1 <0> 0.1372 30 H6 1.6428 2.3249 5.4648 H 1 <0> 0.1410 31 H7 3.0354 0.0129 5.2963 H 1 <0> 0.1245 32 H8 2.3007 0.7001 3.8090 H 1 <0> 0.1087 33 H9 4.1563 2.7843 2.6494 H 1 <0> 0.1454 34 H10 5.3356 3.1165 3.9486 H 1 <0> 0.1431 35 H11 4.5820 -1.9786 1.3580 H 1 <0> 0.1256 36 H12 6.1503 -1.1681 1.1308 H 1 <0> 0.1210 37 H13 8.2543 -1.3367 1.5446 H 1 <0> 0.1171 38 H14 10.2634 -0.7234 2.8294 H 1 <0> 0.1216 39 H15 10.6110 -1.6458 5.0859 H 1 <0> 0.1217 40 H16 8.9491 -3.1809 6.0579 H 1 <0> 0.1224 41 H17 6.9359 -3.7877 4.7764 H 1 <0> 0.1252 42 H18 7.3199 -3.2249 0.4251 H 1 <0> 0.0902 43 H19 4.6031 -4.5448 0.9735 H 1 <0> 0.0791 44 H20 5.0722 -3.5057 -0.4085 H 1 <0> 0.0626 45 H21 5.1064 -6.2740 -0.5163 H 1 <0> 0.0653 46 H22 6.1871 -5.2431 -1.4963 H 1 <0> 0.0634 47 H23 6.9131 -7.0808 0.6274 H 1 <0> 0.0653 48 H24 7.9938 -6.0500 -0.3526 H 1 <0> 0.0630 49 H25 8.3816 -4.9835 1.6864 H 1 <0> 0.0630 50 H26 6.8253 -5.5372 2.3802 H 1 <0> 0.0781 51 H27 5.0714 -3.2965 3.9132 H 1 <0> 0.3793 52 H28 3.0743 4.7334 5.9883 H 1 <0> 0.1256 53 H29 4.6260 3.8631 6.0430 H 1 <0> 0.1226 54 H30 4.3245 5.0655 4.7657 H 1 <0> 0.1242 @BOND 1 1 2 1 2 1 26 1 3 1 27 1 4 1 28 1 5 2 7 1 6 2 3 1 7 2 25 1 8 3 4 1 9 3 29 1 10 3 30 1 11 4 5 1 12 4 31 1 13 4 32 1 14 5 6 1 15 5 7 1 16 5 8 1 17 7 33 1 18 7 34 1 19 8 9 1 20 9 10 2 21 9 11 1 22 11 12 1 23 11 35 1 24 11 36 1 25 12 13 1 26 12 19 1 27 12 24 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 17 ar 35 16 39 1 36 17 18 ar 37 17 40 1 38 18 41 1 39 19 23 1 40 19 20 1 41 19 42 1 42 20 21 1 43 20 43 1 44 20 44 1 45 21 22 1 46 21 45 1 47 21 46 1 48 22 23 1 49 22 47 1 50 22 48 1 51 23 49 1 52 23 50 1 53 24 51 1 54 25 52 1 55 25 53 1 56 25 54 1 @MOLECULE ZINC03830897 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0715 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1587 3 C3 0.8250 -0.4964 -1.1902 C.3 1 <0> 0.0707 4 O1 2.1270 0.0909 -1.1453 O.3 1 <0> -0.5288 5 O2 0.5895 -0.4792 1.2150 O.3 1 <0> -0.7326 6 P1 -0.1934 -1.4244 2.2569 P.3 1 <0> 2.1224 7 O3 -1.5387 -0.7389 2.6749 O.2 1 <0> -1.1896 8 O4 -0.4984 -2.8050 1.5822 O.3 1 <0> -1.1884 9 O5 0.6951 -1.6491 3.5276 O.3 1 <0> -1.1677 10 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5290 11 H1 -0.5459 1.8868 -0.8726 H 1 <0> 0.0304 12 H2 -0.5289 1.8773 0.9072 H 1 <0> 0.0482 13 H3 -1.0175 -0.3808 -0.0798 H 1 <0> 0.0673 14 H4 0.9143 -1.5819 -1.1466 H 1 <0> 0.0488 15 H5 0.3288 -0.2096 -2.1174 H 1 <0> 0.0302 16 H6 2.7047 -0.1774 -1.8729 H 1 <0> 0.3439 17 H7 1.3852 2.9853 0.0049 H 1 <0> 0.3439 @BOND 1 1 2 1 2 1 10 1 3 1 11 1 4 1 12 1 5 2 3 1 6 2 5 1 7 2 13 1 8 3 4 1 9 3 14 1 10 3 15 1 11 4 16 1 12 5 6 1 13 6 7 2 14 6 8 1 15 6 9 1 16 10 17 1 @MOLECULE ZINC03830896 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0453 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1028 3 H1 0.5883 -0.3548 -0.8473 H 1 <0> 0.1048 4 C3 -1.4290 -0.5329 -0.1129 C.3 1 <0> 0.1055 5 O1 -1.4023 -1.9562 -0.2379 O.3 1 <0> -0.7479 6 P1 -2.7344 -2.8491 -0.3804 P.3 1 <0> 2.1272 7 O2 -3.6978 -2.5445 0.8169 O.2 1 <0> -1.1888 8 O3 -3.4526 -2.5040 -1.7294 O.3 1 <0> -1.1879 9 O4 -2.3491 -4.3676 -0.3675 O.3 1 <0> -1.1660 10 O5 0.5895 -0.4792 1.2150 O.3 1 <0> -0.5471 11 O6 1.3220 2.0204 0.0003 O.3 1 <0> -0.5652 12 H2 -0.5459 1.8868 -0.8726 H 1 <0> 0.0566 13 H3 -0.5289 1.8773 0.9072 H 1 <0> 0.0489 14 H4 -1.9910 -0.2570 0.7794 H 1 <0> 0.0391 15 H5 -1.9069 -0.0999 -0.9916 H 1 <0> 0.0409 16 H6 0.1188 -0.2046 2.0138 H 1 <0> 0.3649 17 H7 1.3852 2.9853 0.0049 H 1 <0> 0.3670 @BOND 1 1 2 1 2 1 11 1 3 1 12 1 4 1 13 1 5 2 3 1 6 2 4 1 7 2 10 1 8 4 5 1 9 4 14 1 10 4 15 1 11 5 6 1 12 6 7 2 13 6 8 1 14 6 9 1 15 10 16 1 16 11 17 1 @MOLECULE ZINC03812923 47 50 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 0.3807 1.4007 -0.0396 C.3 1 <0> 0.0335 2 O1 0.2444 -0.0216 -0.0638 O.3 1 <0> -0.3321 3 C2 -0.3722 -0.6008 1.0007 C.ar 1 <0> 0.1403 4 C3 -0.8403 0.1832 2.0417 C.ar 1 <0> -0.2385 5 C4 -1.4696 -0.4104 3.1278 C.ar 1 <0> 0.3077 6 C5 -1.6293 -1.7896 3.1706 C.ar 1 <0> -0.2469 7 C6 -1.1630 -2.5733 2.1329 C.ar 1 <0> -0.0789 8 C7 -0.5391 -1.9836 1.0428 C.ar 1 <0> 0.0206 9 N1 -0.0714 -2.7787 -0.0122 N.pl3 1 <0> -0.7076 10 C8 -0.1230 -4.1518 0.0849 C.ar 1 <0> 0.4223 11 C9 -1.3030 -4.8599 -0.2199 C.ar 1 <0> -0.1480 12 C10 -2.4636 -4.1844 -0.6332 C.ar 1 <0> -0.0187 13 C11 -3.5891 -4.8929 -0.9216 C.ar 1 <0> -0.1365 14 C12 -3.6066 -6.2832 -0.8120 C.ar 1 <0> -0.0034 15 C13 -2.5031 -6.9707 -0.4154 C.ar 1 <0> -0.1822 16 C14 -1.3161 -6.2750 -0.1075 C.ar 1 <0> 0.2199 17 N2 -0.2278 -6.9373 0.2819 N.ar 1 <0> -0.5116 18 C15 0.9091 -6.3101 0.5801 C.ar 1 <0> 0.2211 19 C16 1.0041 -4.8967 0.4868 C.ar 1 <0> -0.1461 20 C17 2.2160 -4.2589 0.8013 C.ar 1 <0> -0.0195 21 C18 3.2885 -5.0024 1.1870 C.ar 1 <0> -0.1381 22 C19 3.2014 -6.3917 1.2742 C.ar 1 <0> -0.0046 23 C20 2.0423 -7.0424 0.9890 C.ar 1 <0> -0.1816 24 N3 -1.9427 0.3810 4.1799 N.2 1 <0> -1.0898 25 S1 -2.6934 -0.3264 5.4755 S.o2 1 <0> 2.5299 26 O2 -3.8690 -0.9150 4.9364 O.2 1 <0> -1.0277 27 O3 -1.6911 -1.1326 6.0794 O.2 1 <0> -1.0278 28 C21 -3.1305 1.0520 6.5707 C.3 1 <0> -0.6362 29 H1 0.8884 1.7325 -0.9453 H 1 <0> 0.0922 30 H2 -0.6067 1.8595 0.0122 H 1 <0> 0.0568 31 H3 0.9643 1.6950 0.8326 H 1 <0> 0.0567 32 H4 -0.7157 1.2555 2.0091 H 1 <0> 0.1295 33 H5 -2.1184 -2.2498 4.0163 H 1 <0> 0.1102 34 H6 -1.2881 -3.6454 2.1681 H 1 <0> 0.0986 35 H7 0.2887 -2.3622 -0.8108 H 1 <0> 0.4288 36 H8 -2.4627 -3.1080 -0.7212 H 1 <0> 0.1597 37 H9 -4.4803 -4.3719 -1.2391 H 1 <0> 0.1505 38 H10 -4.5125 -6.8227 -1.0459 H 1 <0> 0.1520 39 H11 -2.5357 -8.0473 -0.3360 H 1 <0> 0.1531 40 H12 2.2960 -3.1838 0.7369 H 1 <0> 0.1590 41 H13 4.2192 -4.5105 1.4284 H 1 <0> 0.1499 42 H14 4.0669 -6.9595 1.5821 H 1 <0> 0.1517 43 H15 1.9934 -8.1187 1.0633 H 1 <0> 0.1531 44 H16 -3.7949 1.7374 6.0446 H 1 <0> 0.1178 45 H17 -3.6342 0.6662 7.4570 H 1 <0> 0.1055 46 H18 -2.2250 1.5806 6.8686 H 1 <0> 0.1177 47 H19 -0.2642 -7.9042 0.3506 H 1 <0> 0.4379 @BOND 1 1 2 1 2 1 29 1 3 1 30 1 4 1 31 1 5 2 3 1 6 3 8 ar 7 3 4 ar 8 4 5 ar 9 4 32 1 10 5 6 ar 11 5 24 1 12 6 7 ar 13 6 33 1 14 7 8 ar 15 7 34 1 16 8 9 1 17 9 10 1 18 9 35 1 19 10 19 ar 20 10 11 ar 21 11 16 ar 22 11 12 ar 23 12 13 ar 24 12 36 1 25 13 14 ar 26 13 37 1 27 14 15 ar 28 14 38 1 29 15 16 ar 30 15 39 1 31 16 17 ar 32 17 18 ar 33 17 47 1 34 18 23 ar 35 18 19 ar 36 19 20 ar 37 20 21 ar 38 20 40 1 39 21 22 ar 40 21 41 1 41 22 23 ar 42 22 42 1 43 23 43 1 44 24 25 1 45 25 26 2 46 25 27 2 47 25 28 1 48 28 44 1 49 28 45 1 50 28 46 1 @MOLECULE ZINC03830895 17 16 0 0 0 SMALL USER_CHARGES @ATOM 1 C1 -0.0187 1.5258 0.0104 C.3 1 <0> 0.0453 2 C2 0.0021 -0.0041 0.0020 C.3 1 <0> 0.1028 3 H1 0.6044 -0.3639 0.8362 H 1 <0> 0.1049 4 C3 -1.4266 -0.5342 0.1385 C.3 1 <0> 0.1055 5 O1 -1.3977 -1.9588 0.2477 O.3 1 <0> -0.7479 6 P1 -2.7269 -2.85