ZINC00000986 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.2018 1.0052 -0.1711 C 0 0 0 0 0 0 -1.0909 1.5632 -0.2205 C 0 0 0 0 0 0 -1.2633 2.9526 -0.0875 C 0 0 0 0 0 0 -0.1424 3.7824 0.0950 C 0 0 0 0 0 0 1.1497 3.2226 0.1443 C 0 0 0 0 0 0 1.3365 1.8280 0.0118 C 0 0 0 0 0 0 2.6759 1.2484 0.0625 C 0 0 0 0 0 0 3.9224 1.7971 0.2397 C 0 0 0 0 0 0 4.8600 0.7751 0.2009 N 0 0 0 0 0 0 4.1463 -0.3354 0.0055 C 0 0 0 0 0 0 2.8084 -0.1085 -0.0883 O 0 0 0 0 0 0 4.6241 -1.6814 -0.1112 C 0 0 0 0 0 0 5.8786 -1.9794 -0.0156 N 0 0 0 0 0 0 6.3398 -3.2749 -0.1004 N 0 0 0 0 0 0 7.7371 -3.4775 -0.4520 C 0 0 0 0 0 0 7.8399 -4.9719 -0.2465 C 0 0 0 0 0 0 8.8461 -5.6466 -0.4432 O 0 0 0 0 0 0 6.6656 -5.4113 0.1774 N 0 0 0 0 0 0 5.7665 -4.4390 0.2968 C 0 0 0 0 0 0 4.6167 -4.6017 0.6966 O 0 0 0 0 0 0 -3.1145 3.7542 -0.1584 Br 0 0 0 0 0 0 0.3160 -0.0642 -0.2743 H 0 0 0 0 0 0 -1.9527 0.9273 -0.3601 H 0 0 0 0 0 0 -0.2779 4.8490 0.1970 H 0 0 0 0 0 0 1.9972 3.8770 0.2850 H 0 0 0 0 0 0 4.2137 2.8267 0.3894 H 0 0 0 0 0 0 3.8761 -2.4516 -0.2977 H 0 0 0 0 0 0 7.9415 -3.2068 -1.4882 H 0 0 0 0 0 0 8.4118 -2.9416 0.2166 H 0 0 0 0 0 0 6.4769 -6.3724 0.4023 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 M END > ZINC00000986 > 16.1835 > 0.000126197 > 1 > ZINC00000986-0 $$$$ ZINC00005094 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.2066 7.5903 -3.2873 C 0 0 0 0 0 0 1.4933 6.4000 -2.6385 C 0 0 0 0 0 0 1.2018 6.6372 -1.1439 C 0 0 0 0 0 0 0.5141 5.4820 -0.5234 N 0 0 0 0 0 0 1.2989 4.5239 0.0514 C 0 0 0 0 0 0 2.5314 4.5249 0.0926 O 0 0 0 0 0 0 0.5600 3.4286 0.6478 C 0 0 0 0 0 0 -0.7853 3.3276 0.6445 C 0 0 0 0 0 0 -1.1884 2.1459 1.2763 N 0 0 0 0 0 0 -0.0280 1.5916 1.6419 C 0 0 0 0 0 0 1.0509 2.3122 1.2936 N 0 0 0 0 0 0 2.0254 2.0965 1.4517 H 0 0 0 0 0 0 -1.5183 4.3634 0.0051 N 0 0 0 0 0 0 -0.8696 5.4364 -0.5656 C 0 0 0 0 0 0 -1.5120 6.3425 -1.1049 O 0 0 0 0 0 0 -2.9439 4.2453 0.0430 C 0 0 0 0 0 0 -3.6164 4.0391 1.2712 C 0 0 0 0 0 0 -5.0192 3.9201 1.3080 C 0 0 0 0 0 0 -5.7658 4.0071 0.1187 C 0 0 0 0 0 0 -5.1089 4.2123 -1.1084 C 0 0 0 0 0 0 -3.7059 4.3296 -1.1474 C 0 0 0 0 0 0 -7.4835 3.8619 0.1650 Cl 0 0 0 0 0 0 1.6031 8.4962 -3.2204 H 0 0 0 0 0 0 3.1643 7.7883 -2.8048 H 0 0 0 0 0 0 2.4008 7.3994 -4.3431 H 0 0 0 0 0 0 2.1086 5.5073 -2.7610 H 0 0 0 0 0 0 0.5614 6.2108 -3.1738 H 0 0 0 0 0 0 0.6131 7.5491 -1.0251 H 0 0 0 0 0 0 2.1349 6.8626 -0.6233 H 0 0 0 0 0 0 0.0332 0.6477 2.1652 H 0 0 0 0 0 0 -3.0587 3.9659 2.1936 H 0 0 0 0 0 0 -5.5235 3.7597 2.2492 H 0 0 0 0 0 0 -5.6827 4.2805 -2.0206 H 0 0 0 0 0 0 -3.2192 4.4882 -2.0988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00005094 > 18.9662 > 0.000111406 > 1 > ZINC00005094-1 $$$$ ZINC00005094 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.2330 7.6189 -3.2501 C 0 0 0 0 0 0 1.5140 6.4215 -2.6208 C 0 0 0 0 0 0 1.1992 6.6502 -1.1296 C 0 0 0 0 0 0 0.5063 5.4906 -0.5244 N 0 0 0 0 0 0 1.2893 4.5293 0.0497 C 0 0 0 0 0 0 2.5173 4.5220 0.1131 O 0 0 0 0 0 0 0.5501 3.3838 0.6333 C 0 0 0 0 0 0 -0.7874 3.3353 0.5902 C 0 0 0 0 0 0 -0.0554 1.4917 1.5675 C 0 0 0 0 0 0 1.0121 2.2532 1.2382 N 0 0 0 0 0 0 1.9967 2.0445 1.3897 H 0 0 0 0 0 0 -1.5224 4.3767 -0.0187 N 0 0 0 0 0 0 -0.8748 5.4478 -0.5860 C 0 0 0 0 0 0 -1.5212 6.3365 -1.1369 O 0 0 0 0 0 0 -2.9415 4.2605 0.0398 C 0 0 0 0 0 0 -3.6002 4.1947 1.2905 C 0 0 0 0 0 0 -5.0007 4.0551 1.3457 C 0 0 0 0 0 0 -5.7517 3.9806 0.1575 C 0 0 0 0 0 0 -5.1026 4.0512 -1.0890 C 0 0 0 0 0 0 -3.7026 4.1919 -1.1501 C 0 0 0 0 0 0 -7.4631 3.7999 0.2317 Cl 0 0 0 0 0 0 1.6263 8.5232 -3.1878 H 0 0 0 0 0 0 3.1832 7.8187 -2.7536 H 0 0 0 0 0 0 2.4442 7.4373 -4.3045 H 0 0 0 0 0 0 2.1365 5.5340 -2.7434 H 0 0 0 0 0 0 0.5922 6.2360 -3.1746 H 0 0 0 0 0 0 0.6059 7.5607 -1.0184 H 0 0 0 0 0 0 2.1244 6.8785 -0.5956 H 0 0 0 0 0 0 -0.0236 0.5277 2.0546 H 0 0 0 0 0 0 -3.0500 4.2789 2.2167 H 0 0 0 0 0 0 -5.5100 4.0182 2.2986 H 0 0 0 0 0 0 -5.6842 4.0055 -1.9991 H 0 0 0 0 0 0 -3.2256 4.2577 -2.1184 H 0 0 0 0 0 0 -1.1692 2.1483 1.1633 N 0 3 0 0 0 0 -2.1260 1.8154 1.2537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 10 1 0 0 0 7 8 2 0 0 0 8 12 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 34 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC00005094 > 48.6357 > 9.50051e-05 > 1 > ZINC00005094-2 $$$$ ZINC00007417 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -4.3763 2.1303 3.5719 C 0 0 0 0 0 0 -3.8881 2.2745 2.2584 C 0 0 0 0 0 0 -4.1432 3.4572 1.5317 C 0 0 0 0 0 0 -4.8891 4.4956 2.1301 C 0 0 0 0 0 0 -5.3767 4.3507 3.4429 C 0 0 0 0 0 0 -5.1214 3.1690 4.1637 C 0 0 0 0 0 0 -6.4428 5.8406 4.2906 Br 0 0 0 0 0 0 -3.6083 3.6091 0.1181 C 0 0 0 0 0 0 -2.1807 3.8685 0.1271 N 0 0 0 0 0 0 -1.5689 5.0494 0.3579 C 0 0 0 0 0 0 -0.2365 5.0615 0.3190 N 0 0 0 0 0 0 0.0398 3.7334 0.0330 C 0 0 0 0 0 0 -1.1420 2.9681 -0.0829 C 0 0 0 0 0 0 -1.1890 1.6357 -0.3428 N 0 0 0 0 0 0 0.0243 1.0415 -0.4794 C 0 0 0 0 0 0 1.2373 1.6783 -0.3813 N 0 3 0 0 0 0 1.2456 3.0297 -0.1459 C 0 0 0 0 0 0 2.4197 3.6577 -0.0547 N 0 0 0 0 0 0 2.3424 1.0134 -0.4914 O 0 5 0 0 0 0 -4.1777 1.2246 4.1265 H 0 0 0 0 0 0 -3.3107 1.4779 1.8092 H 0 0 0 0 0 0 -5.0918 5.4097 1.5917 H 0 0 0 0 0 0 -5.4972 3.0640 5.1708 H 0 0 0 0 0 0 -4.1112 4.4228 -0.4061 H 0 0 0 0 0 0 -3.8038 2.7003 -0.4527 H 0 0 0 0 0 0 -2.1313 5.9485 0.5673 H 0 0 0 0 0 0 0.0877 -0.0196 -0.6696 H 0 0 0 0 0 0 3.1877 3.0254 0.1162 H 0 0 0 0 0 0 2.3753 4.5210 0.4623 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M CHG 2 16 1 19 -1 M END > ZINC00007417 > -1.50708 > 0.0001633 > 1 > ZINC00007417-3 $$$$ ZINC00007724 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -7.4275 11.4664 0.5238 C 0 0 0 0 0 0 -6.7958 10.0911 0.4611 C 0 0 0 0 0 0 -6.5821 9.4668 -0.7860 C 0 0 0 0 0 0 -5.9976 8.1866 -0.8441 C 0 0 0 0 0 0 -5.6263 7.5317 0.3448 C 0 0 0 0 0 0 -5.8430 8.1465 1.5920 C 0 0 0 0 0 0 -6.4276 9.4268 1.6501 C 0 0 0 0 0 0 -4.8730 5.9415 0.2707 S 0 0 0 0 0 0 -3.1338 6.3017 0.1533 C 0 0 0 0 0 0 -2.6352 7.6211 0.1558 C 0 0 0 0 0 0 -1.3270 7.9199 0.0701 N 0 0 0 0 0 0 -0.4451 6.9116 -0.0245 C 0 0 0 0 0 0 -0.8453 5.5683 -0.0338 C 0 0 0 0 0 0 -2.2257 5.2260 0.0559 C 0 0 0 0 0 0 -2.4320 3.7966 0.0286 C 0 0 0 0 0 0 -1.2542 3.1011 -0.0710 C 0 0 0 0 0 0 0.1571 4.1288 -0.1528 S 0 0 0 0 0 0 -1.0656 1.6369 -0.1420 C 0 0 0 0 0 0 -2.0071 0.8884 -0.3715 O 0 0 0 0 0 0 0.1444 1.1549 0.1043 N 0 0 0 0 0 0 -8.5121 11.3791 0.5917 H 0 0 0 0 0 0 -7.0719 12.0196 1.3936 H 0 0 0 0 0 0 -7.1845 12.0481 -0.3659 H 0 0 0 0 0 0 -6.8659 9.9644 -1.7021 H 0 0 0 0 0 0 -5.8321 7.7075 -1.7979 H 0 0 0 0 0 0 -5.5595 7.6368 2.5010 H 0 0 0 0 0 0 -6.5924 9.8935 2.6105 H 0 0 0 0 0 0 -3.2825 8.4808 0.2290 H 0 0 0 0 0 0 0.5990 7.1802 -0.0941 H 0 0 0 0 0 0 -3.4072 3.3352 0.0772 H 0 0 0 0 0 0 0.2682 0.1566 0.0786 H 0 0 0 0 0 0 0.8985 1.7877 0.3115 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00007724 > -75.5481 > 0.000125498 > 1 > ZINC00007724-4 $$$$ ZINC00009146 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -7.9086 2.6499 -0.0690 C 0 0 0 0 0 0 -6.4162 2.4049 0.0226 C 0 0 0 0 0 0 -5.9071 1.1379 0.5225 C 0 0 0 0 0 0 -4.5788 0.9851 0.6417 C 0 0 0 0 0 0 -3.8663 -0.1202 1.0562 N 0 0 0 0 0 0 -4.2466 -0.9689 1.4568 H 0 0 0 0 0 0 -2.5424 0.2488 1.0203 C 0 0 0 0 0 0 -2.4191 1.5117 0.5724 C 0 0 0 0 0 0 -3.6984 2.0199 0.2986 N 0 0 0 0 0 0 -4.0818 3.1852 -0.2996 C 0 0 0 0 0 0 -3.2997 4.0049 -0.7785 O 0 0 0 0 0 0 -5.5384 3.3618 -0.3688 C 0 0 0 0 0 0 -1.1662 2.2585 0.5620 C 0 0 0 0 0 0 -1.0379 3.4118 0.9614 O 0 0 0 0 0 0 -0.1473 1.5006 0.1250 N 0 0 0 0 0 0 1.2273 1.8226 -0.0380 C 0 0 0 0 0 0 1.7640 3.1334 0.0163 C 0 0 0 0 0 0 3.1450 3.3401 -0.1701 C 0 0 0 0 0 0 3.9974 2.2476 -0.4162 C 0 0 0 0 0 0 3.4682 0.9444 -0.4808 C 0 0 0 0 0 0 2.0887 0.7368 -0.2949 C 0 0 0 0 0 0 1.5806 -0.5176 -0.3621 F 0 0 0 0 0 0 3.6570 4.5912 -0.1166 F 0 0 0 0 0 0 -8.1672 3.6155 0.3672 H 0 0 0 0 0 0 -8.2299 2.6465 -1.1111 H 0 0 0 0 0 0 -8.4688 1.8802 0.4627 H 0 0 0 0 0 0 -6.5837 0.3337 0.7746 H 0 0 0 0 0 0 -1.7922 -0.4322 1.3992 H 0 0 0 0 0 0 -5.9091 4.3021 -0.7476 H 0 0 0 0 0 0 -0.3869 0.5489 -0.1077 H 0 0 0 0 0 0 1.1423 3.9981 0.1915 H 0 0 0 0 0 0 5.0547 2.4155 -0.5586 H 0 0 0 0 0 0 4.1166 0.1030 -0.6739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 M END > ZINC00009146 > 45.986 > 0.000102036 > 1 > ZINC00009146-5 $$$$ ZINC00009482 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.2767 1.6594 -0.0004 C 0 0 0 0 0 0 -0.0324 1.0257 0.0275 N 0 0 0 0 0 0 -1.2236 1.6517 0.0262 C 0 0 0 0 0 0 -2.4515 0.9563 0.0472 C 0 0 0 0 0 0 -3.6013 1.7667 0.0431 C 0 0 0 0 0 0 -3.6573 3.1295 0.0253 N 0 0 0 0 0 0 -2.4237 3.6424 0.0049 C 0 0 0 0 0 0 -1.2494 3.0030 0.0058 N 0 0 0 0 0 0 -4.6055 0.8195 0.0645 N 0 0 0 0 0 0 -4.1021 -0.4506 0.0812 N 0 0 0 0 0 0 -2.8020 -0.3850 0.0736 N 0 0 0 0 0 0 -6.0401 1.0219 0.0568 C 0 0 0 0 0 0 -6.5615 1.1399 -1.3647 C 0 0 0 0 0 0 -6.5936 2.3969 -2.0037 C 0 0 0 0 0 0 -7.0690 2.5055 -3.3255 C 0 0 0 0 0 0 -7.5113 1.3609 -4.0235 C 0 0 0 0 0 0 -7.4793 0.1056 -3.3782 C 0 0 0 0 0 0 -7.0043 -0.0065 -2.0564 C 0 0 0 0 0 0 -8.0329 1.4826 -5.4492 C 0 0 0 0 0 0 -9.3425 1.7252 -5.4176 F 0 0 0 0 0 0 -7.4267 2.4821 -6.0912 F 0 0 0 0 0 0 -7.8213 0.3561 -6.1309 F 0 0 0 0 0 0 1.4068 2.3054 0.8689 H 0 0 0 0 0 0 2.0686 0.9102 0.0049 H 0 0 0 0 0 0 1.3859 2.2705 -0.8975 H 0 0 0 0 0 0 -0.0686 0.0144 0.0371 H 0 0 0 0 0 0 -2.3655 4.7213 -0.0120 H 0 0 0 0 0 0 -6.5264 0.1955 0.5770 H 0 0 0 0 0 0 -6.2676 1.9300 0.6169 H 0 0 0 0 0 0 -6.2486 3.2811 -1.4850 H 0 0 0 0 0 0 -7.0948 3.4706 -3.8103 H 0 0 0 0 0 0 -7.8202 -0.7748 -3.9035 H 0 0 0 0 0 0 -6.9761 -0.9760 -1.5789 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M END > ZINC00009482 > -13.1885 > 0.000139826 > 1 > ZINC00009482-6 $$$$ ZINC00011539 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 7.5240 3.2992 -0.4793 C 0 0 0 0 0 0 8.3623 2.2470 -0.0685 C 0 0 0 0 0 0 7.8015 1.0318 0.3669 C 0 0 0 0 0 0 6.4011 0.8527 0.3836 C 0 0 0 0 0 0 5.5497 1.9098 -0.0386 C 0 0 0 0 0 0 6.1261 3.1301 -0.4591 C 0 0 0 0 0 0 4.0800 1.7832 -0.0604 C 0 0 0 0 0 0 3.3910 2.7991 0.4805 N 0 0 0 0 0 0 0.4199 3.5361 1.1200 H 0 0 0 0 0 0 2.0558 2.7371 0.4917 C 0 0 0 0 0 0 1.3338 3.7466 1.0519 O 0 0 0 0 0 0 1.4281 1.6312 -0.0779 C 0 0 0 0 0 0 2.2561 0.6285 -0.6481 C 0 0 0 0 0 0 3.5819 0.6932 -0.6630 N 0 0 0 0 0 0 1.4861 -0.3924 -1.1882 N 0 0 0 0 0 0 0.2480 0.0140 -0.9193 C 0 0 0 0 0 0 0.1283 1.1890 -0.2758 N 0 0 0 0 0 0 -0.7478 1.6172 -0.0223 H 0 0 0 0 0 0 5.8945 -0.3259 0.8687 O 0 0 0 0 0 0 5.9770 -1.4102 -0.0503 C 0 0 0 0 0 0 5.3350 -2.6687 0.5476 C 0 0 0 0 0 0 4.0683 -2.4414 0.8956 F 0 0 0 0 0 0 5.3595 -3.6434 -0.3615 F 0 0 0 0 0 0 6.0251 -3.0718 1.6150 F 0 0 0 0 0 0 7.9499 4.2376 -0.8043 H 0 0 0 0 0 0 9.4349 2.3764 -0.0733 H 0 0 0 0 0 0 8.4494 0.2381 0.7085 H 0 0 0 0 0 0 5.4820 3.9398 -0.7704 H 0 0 0 0 0 0 -0.6108 -0.5755 -1.2133 H 0 0 0 0 0 0 5.4715 -1.1559 -0.9825 H 0 0 0 0 0 0 7.0175 -1.6192 -0.2979 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 M END > ZINC00011539 > -48.5023 > 0.00010246 > 1 > ZINC00011539-7 $$$$ ZINC00011539 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 7.4338 3.3367 -0.4970 C 0 0 0 0 0 0 8.2773 2.2678 -0.1477 C 0 0 0 0 0 0 7.7255 1.0378 0.2552 C 0 0 0 0 0 0 6.3224 0.8590 0.3027 C 0 0 0 0 0 0 5.4664 1.9368 -0.0598 C 0 0 0 0 0 0 6.0369 3.1712 -0.4486 C 0 0 0 0 0 0 3.9945 1.8064 -0.0567 C 0 0 0 0 0 0 3.2669 2.8619 0.3301 N 0 0 0 0 0 0 1.7428 4.5020 1.0038 H 0 0 0 0 0 0 1.9400 2.7258 0.3650 C 0 0 0 0 0 0 1.1816 3.7750 0.7706 O 0 0 0 0 0 0 1.3287 1.5421 0.0044 C 0 0 0 0 0 0 2.1288 0.4940 -0.4142 C 0 0 0 0 0 0 3.4677 0.6490 -0.4654 N 0 0 0 0 0 0 0.0139 -0.1976 -0.4847 C 0 0 0 0 0 0 0.0192 1.0787 -0.0563 N 0 0 0 0 0 0 -0.8017 1.6238 0.1928 H 0 0 0 0 0 0 5.7845 -0.3251 0.7525 O 0 0 0 0 0 0 6.3433 -1.5226 0.2205 C 0 0 0 0 0 0 5.2852 -2.6372 0.2405 C 0 0 0 0 0 0 4.2395 -2.3209 -0.5296 F 0 0 0 0 0 0 5.8231 -3.7627 -0.2243 F 0 0 0 0 0 0 4.8566 -2.8506 1.4840 F 0 0 0 0 0 0 7.8588 4.2842 -0.7985 H 0 0 0 0 0 0 9.3505 2.3963 -0.1750 H 0 0 0 0 0 0 8.3952 0.2436 0.5507 H 0 0 0 0 0 0 5.3966 3.9978 -0.7208 H 0 0 0 0 0 0 -0.8583 -0.8184 -0.6233 H 0 0 0 0 0 0 6.6863 -1.3765 -0.8052 H 0 0 0 0 0 0 7.2053 -1.8233 0.8165 H 0 0 0 0 0 0 1.2880 -0.5669 -0.7064 N 0 3 0 0 0 0 1.5972 -1.4798 -1.0231 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 31 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 31 2 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC00011539 > -50.9175 > 8.79989e-05 > 1 > ZINC00011539-8 $$$$ ZINC00015007 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.6618 -0.0879 -0.1211 C 0 0 0 0 0 0 0.7899 1.3180 -0.0115 O 0 0 0 0 0 0 1.0839 2.0314 -1.1069 C 0 0 0 0 0 0 1.2292 1.5769 -2.2411 O 0 0 0 0 0 0 1.2124 3.5234 -0.8288 C 0 0 0 0 0 0 2.6177 3.8643 0.2717 S 0 0 0 0 0 0 2.5631 5.6785 0.3295 C 0 0 2 0 0 0 2.6568 6.0350 -0.6969 H 0 0 0 0 0 0 3.7475 6.1724 1.1130 C 0 0 0 0 0 0 4.9047 6.7260 0.6344 C 0 0 0 0 0 0 5.7533 7.0162 1.7354 C 0 0 0 0 0 0 5.0980 6.6230 2.8649 C 0 0 0 0 0 0 3.8681 6.0973 2.4988 N 0 0 0 0 0 0 2.9180 5.5869 3.4120 C 0 0 0 0 0 0 3.2666 4.9890 4.6601 C 0 0 0 0 0 0 2.1562 4.6415 5.3857 C 0 0 0 0 0 0 0.6819 5.0618 4.5432 S 0 0 0 0 0 0 1.5724 5.6768 3.1679 C 0 0 0 0 0 0 0.7765 6.2200 2.0490 C 0 0 0 0 0 0 -0.3424 6.6938 2.2288 O 0 0 0 0 0 0 1.2515 6.1050 0.8050 N 0 0 0 0 0 0 -0.1382 -0.3529 -0.8136 H 0 0 0 0 0 0 1.5913 -0.5355 -0.4756 H 0 0 0 0 0 0 0.4266 -0.5168 0.8527 H 0 0 0 0 0 0 1.3467 4.0537 -1.7713 H 0 0 0 0 0 0 0.2886 3.8790 -0.3729 H 0 0 0 0 0 0 5.1221 6.9035 -0.4091 H 0 0 0 0 0 0 6.7375 7.4617 1.7035 H 0 0 0 0 0 0 5.3978 6.6761 3.9016 H 0 0 0 0 0 0 4.2893 4.8432 4.9752 H 0 0 0 0 0 0 2.1062 4.1783 6.3607 H 0 0 0 0 0 0 0.6338 6.4840 0.1065 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 M END > ZINC00015007 > 7_R_6_21_9_8 > -12.8384 > 0.00012216 > 1 > 7_R_6_21_9_8 > 7_R_6_21_9_8 > ZINC00015007-9 $$$$ ZINC00017252 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -4.5133 1.9518 3.3581 C 0 0 0 0 0 0 -4.0813 2.1885 2.0403 C 0 0 0 0 0 0 -4.1372 3.4874 1.4887 C 0 0 0 0 0 0 -4.6300 4.5598 2.2752 C 0 0 0 0 0 0 -5.0636 4.3166 3.5995 C 0 0 0 0 0 0 -5.0049 3.0160 4.1354 C 0 0 0 0 0 0 -5.6719 5.5970 4.5879 Cl 0 0 0 0 0 0 -4.7030 6.1664 1.6324 Cl 0 0 0 0 0 0 -3.6519 3.6965 0.0592 C 0 0 0 0 0 0 -2.2229 3.9493 0.0223 N 0 0 0 0 0 0 -1.6013 5.1482 0.0410 C 0 0 0 0 0 0 -0.2687 5.1416 0.0036 N 0 0 0 0 0 0 -0.0032 3.7823 -0.0474 C 0 0 0 0 0 0 -1.1910 3.0182 -0.0302 C 0 0 0 0 0 0 -1.2485 1.6613 -0.0590 N 0 0 0 0 0 0 -0.0399 1.0432 -0.0901 C 0 0 0 0 0 0 1.1782 1.6777 -0.1013 N 0 3 0 0 0 0 1.1972 3.0494 -0.1018 C 0 0 0 0 0 0 2.3760 3.6748 -0.1196 N 0 0 0 0 0 0 2.2777 0.9948 -0.0945 O 0 5 0 0 0 0 -4.4655 0.9552 3.7737 H 0 0 0 0 0 0 -3.6969 1.3675 1.4510 H 0 0 0 0 0 0 -5.3368 2.8388 5.1479 H 0 0 0 0 0 0 -4.1773 4.5114 -0.4386 H 0 0 0 0 0 0 -3.8598 2.8064 -0.5359 H 0 0 0 0 0 0 -2.1531 6.0766 0.0848 H 0 0 0 0 0 0 0.0154 -0.0352 -0.0957 H 0 0 0 0 0 0 3.1406 3.0774 0.1578 H 0 0 0 0 0 0 2.3386 4.6163 0.2368 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M CHG 2 17 1 20 -1 M END > ZINC00017252 > 2.04942 > 0.00011336 > 1 > ZINC00017252-10 $$$$ ZINC00017253 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.2407 1.7890 0.4309 C 0 0 0 0 0 0 1.2167 3.1953 0.3596 C 0 0 0 0 0 0 0.0114 3.8675 0.0663 C 0 0 0 0 0 0 -1.1655 3.1214 -0.1579 C 0 0 0 0 0 0 -1.1479 1.7118 -0.0975 C 0 0 0 0 0 0 0.0622 1.0505 0.2048 C 0 0 0 0 0 0 -2.4264 0.9206 -0.3394 C 0 0 0 0 0 0 -2.1537 -0.3106 -0.7734 F 0 0 0 0 0 0 -3.1094 0.8318 0.8010 F 0 0 0 0 0 0 -3.1890 1.5277 -1.2498 F 0 0 0 0 0 0 -0.0268 5.3838 -0.0211 C 0 0 0 0 0 0 -0.1045 5.8201 -1.4027 N 0 0 0 0 0 0 0.9221 5.9982 -2.2607 C 0 0 0 0 0 0 0.6200 6.3995 -3.4953 N 0 0 0 0 0 0 -0.7620 6.4859 -3.4232 C 0 0 0 0 0 0 -1.2406 6.1263 -2.1437 C 0 0 0 0 0 0 -2.5479 6.0989 -1.7763 N 0 0 0 0 0 0 -3.4210 6.4375 -2.7598 C 0 0 0 0 0 0 -3.0758 6.7994 -4.0392 N 0 3 0 0 0 0 -1.7442 6.8434 -4.3661 C 0 0 0 0 0 0 -1.4001 7.1981 -5.6058 N 0 0 0 0 0 0 -3.9869 7.0749 -4.9162 O 0 5 0 0 0 0 2.1639 1.2749 0.6577 H 0 0 0 0 0 0 2.1274 3.7521 0.5301 H 0 0 0 0 0 0 -2.0915 3.6298 -0.3859 H 0 0 0 0 0 0 0.0841 -0.0280 0.2621 H 0 0 0 0 0 0 -0.8913 5.7669 0.5228 H 0 0 0 0 0 0 0.8565 5.8258 0.4418 H 0 0 0 0 0 0 1.9465 5.8210 -1.9648 H 0 0 0 0 0 0 -4.4834 6.4252 -2.5670 H 0 0 0 0 0 0 -2.1676 7.1192 -6.2568 H 0 0 0 0 0 0 -0.4924 6.8602 -5.8820 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M CHG 2 19 1 22 -1 M END > ZINC00017253 > 5.23482 > 0.000106758 > 1 > ZINC00017253-11 $$$$ ZINC00017873 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.3276 1.1162 -0.2326 C 0 0 0 0 0 0 -0.9470 1.5715 1.0703 C 0 0 0 0 0 0 -2.2309 1.1434 1.4509 C 0 0 0 0 0 0 -2.7578 1.6039 2.6690 C 0 0 0 0 0 0 -1.9905 2.4779 3.4622 C 0 0 0 0 0 0 -0.7050 2.8323 2.9944 C 0 0 0 0 0 0 -0.2013 2.4030 1.8207 N 0 0 0 0 0 0 -2.4919 2.9366 4.6251 N 0 0 0 0 0 0 -1.8790 4.1538 5.6756 S 0 0 0 0 0 0 -2.9178 4.3034 6.7024 O 0 0 0 0 0 0 -0.5110 3.7374 6.0123 O 0 0 0 0 0 0 -1.8413 5.6284 4.6561 C 0 0 0 0 0 0 -0.6106 6.1687 4.2344 C 0 0 0 0 0 0 -0.5969 7.3199 3.4196 C 0 0 0 0 0 0 -1.8086 7.9317 3.0243 C 0 0 0 0 0 0 -3.0361 7.3851 3.4633 C 0 0 0 0 0 0 -3.0547 6.2332 4.2770 C 0 0 0 0 0 0 -1.7961 9.1793 2.1504 C 0 0 0 0 0 0 -1.8355 10.2590 2.9292 F 0 0 0 0 0 0 -0.6936 9.2270 1.4021 F 0 0 0 0 0 0 -2.8556 9.1931 1.3409 F 0 0 0 0 0 0 -0.7026 0.1342 -0.5205 H 0 0 0 0 0 0 0.7573 1.0503 -0.1425 H 0 0 0 0 0 0 -0.5631 1.8243 -1.0268 H 0 0 0 0 0 0 -2.8035 0.4759 0.8240 H 0 0 0 0 0 0 -3.7438 1.2920 2.9812 H 0 0 0 0 0 0 -0.0559 3.4876 3.5524 H 0 0 0 0 0 0 -3.3439 2.5175 4.9609 H 0 0 0 0 0 0 0.3146 5.6995 4.5382 H 0 0 0 0 0 0 0.3460 7.7376 3.0968 H 0 0 0 0 0 0 -3.9646 7.8556 3.1733 H 0 0 0 0 0 0 -3.9889 5.8092 4.6164 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M END > ZINC00017873 > -40.9358 > 9.63181e-05 > 1 > ZINC00017873-12 $$$$ ZINC00020161 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.5466 4.1362 0.0454 C 0 0 0 0 0 0 -1.2871 3.2693 0.0024 C 0 0 0 0 0 0 0.0021 3.9850 -0.0597 C 0 0 0 0 0 0 0.1070 5.3979 -0.0933 C 0 0 0 0 0 0 1.3732 6.0113 -0.1518 C 0 0 0 0 0 0 2.5328 5.2234 -0.1779 C 0 0 0 0 0 0 2.4424 3.8220 -0.1466 C 0 0 0 0 0 0 1.1773 3.2022 -0.0879 C 0 0 0 0 0 0 1.1226 1.8309 -0.0619 O 0 0 0 0 0 0 -0.0420 1.1249 -0.0132 C 0 0 0 0 0 0 -0.0251 -0.1048 -0.0020 O 0 0 0 0 0 0 -1.3163 1.9104 0.0303 C 0 0 0 0 0 0 -2.5941 1.1712 0.0433 C 0 0 0 0 0 0 -3.3836 1.1039 -1.1257 C 0 0 0 0 0 0 -4.5966 0.3875 -1.1151 C 0 0 0 0 0 0 -5.0186 -0.2683 0.0576 C 0 0 0 0 0 0 -4.2267 -0.2115 1.2208 C 0 0 0 0 0 0 -3.0134 0.5045 1.2148 C 0 0 0 0 0 0 -6.5050 -1.1424 0.0683 Cl 0 0 0 0 0 0 3.7291 5.8649 -0.2346 O 0 0 0 0 0 0 1.5143 7.3702 -0.1848 O 0 0 0 0 0 0 -2.6205 4.7436 -0.8570 H 0 0 0 0 0 0 -3.4709 3.5662 0.1252 H 0 0 0 0 0 0 -2.5176 4.7997 0.9101 H 0 0 0 0 0 0 -0.7758 6.0171 -0.0747 H 0 0 0 0 0 0 3.3413 3.2235 -0.1682 H 0 0 0 0 0 0 -3.0614 1.5996 -2.0300 H 0 0 0 0 0 0 -5.2036 0.3358 -2.0069 H 0 0 0 0 0 0 -4.5495 -0.7224 2.1160 H 0 0 0 0 0 0 -2.4053 0.5360 2.1074 H 0 0 0 0 0 0 3.5282 6.7940 -0.2462 H 0 0 0 0 0 0 0.6940 7.8398 -0.1626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00020161 > 10.5874 > 0.000100751 > 1 > ZINC00020161-13 $$$$ ZINC00020983 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.7745 -4.3338 -1.0075 C 0 0 0 0 0 0 3.6479 -3.2157 -0.9908 O 0 0 0 0 0 0 3.1266 -1.9776 -0.6831 C 0 0 0 0 0 0 1.7603 -1.7463 -0.3917 C 0 0 0 0 0 0 1.3211 -0.4456 -0.0894 C 0 0 0 0 0 0 2.2082 0.6712 -0.0656 C 0 0 0 0 0 0 3.5678 0.4132 -0.3569 C 0 0 0 0 0 0 4.0202 -0.8850 -0.6606 C 0 0 0 0 0 0 5.9782 -1.1700 -1.0694 Br 0 0 0 0 0 0 1.4200 1.8309 0.2653 C 0 0 0 0 0 0 0.1256 1.4187 0.4601 C 0 0 0 0 0 0 0.0706 0.0519 0.2320 N 0 0 0 0 0 0 -0.7745 -0.4954 0.3185 H 0 0 0 0 0 0 1.9920 3.1965 0.4067 C 0 0 0 0 0 0 3.1543 3.3898 0.7509 O 0 0 0 0 0 0 1.1382 4.1665 0.0478 N 0 0 0 0 0 0 1.3372 5.5745 0.0657 C 0 0 0 0 0 0 2.3422 6.2253 0.8186 C 0 0 0 0 0 0 2.4224 7.6272 0.7639 C 0 0 0 0 0 0 1.5022 8.3274 -0.0326 C 0 0 0 0 0 0 0.5356 7.7184 -0.7448 N 0 0 0 0 0 0 0.4635 6.3765 -0.6928 C 0 0 0 0 0 0 3.3426 -5.2287 -1.2612 H 0 0 0 0 0 0 2.3194 -4.4983 -0.0299 H 0 0 0 0 0 0 1.9917 -4.2164 -1.7578 H 0 0 0 0 0 0 1.0405 -2.5472 -0.3933 H 0 0 0 0 0 0 4.2781 1.2262 -0.3431 H 0 0 0 0 0 0 -0.7510 1.9810 0.7527 H 0 0 0 0 0 0 0.2690 3.8417 -0.3429 H 0 0 0 0 0 0 3.0392 5.6885 1.4435 H 0 0 0 0 0 0 3.1778 8.1572 1.3245 H 0 0 0 0 0 0 1.5388 9.4051 -0.0944 H 0 0 0 0 0 0 -0.3252 5.9261 -1.2777 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 22 33 1 0 0 0 M END > ZINC00020983 > -30.1352 > 0.000139803 > 1 > ZINC00020983-14 $$$$ ZINC00023249 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 0.7355 4.0627 1.0590 C 0 0 0 0 0 0 0.6352 5.4680 0.8415 C 0 0 0 0 0 0 0.7756 5.8230 -0.4766 C 0 0 0 0 0 0 1.0359 4.4116 -1.4741 S 0 0 0 0 0 0 0.9519 3.3501 -0.0926 C 0 0 0 0 0 0 1.1084 1.8739 -0.2546 C 0 0 0 0 0 0 1.0116 1.1763 0.9709 O 0 0 0 0 0 0 0.7297 7.1519 -1.0548 C 0 0 0 0 0 0 0.8700 7.5073 -2.3725 C 0 0 0 0 0 0 0.7700 8.9125 -2.5915 C 0 0 0 0 0 0 0.5535 9.6272 -1.4405 C 0 0 0 0 0 0 0.4696 8.5625 -0.0576 S 0 0 0 0 0 0 0.4025 11.0616 -1.2920 C 0 0 0 0 0 0 0.1857 11.7739 -0.1371 C 0 0 0 0 0 0 0.0850 13.1805 -0.3523 C 0 0 0 0 0 0 0.2267 13.5226 -1.6711 C 0 0 0 0 0 0 0.4868 12.1264 -2.6780 S 0 0 0 0 0 0 0.1899 14.8307 -2.3039 C 0 0 0 0 0 0 0.0110 15.8651 -1.6631 O 0 0 0 0 0 0 0.6472 3.6205 2.0411 H 0 0 0 0 0 0 0.4653 6.1587 1.6541 H 0 0 0 0 0 0 2.0756 1.6550 -0.7088 H 0 0 0 0 0 0 0.3449 1.4964 -0.9358 H 0 0 0 0 0 0 1.1185 0.2528 0.8015 H 0 0 0 0 0 0 1.0399 6.8148 -3.1835 H 0 0 0 0 0 0 0.8601 9.3420 -3.5782 H 0 0 0 0 0 0 0.0961 11.3406 0.8485 H 0 0 0 0 0 0 -0.0848 13.8849 0.4498 H 0 0 0 0 0 0 0.3320 14.8272 -3.3848 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M END > ZINC00023249 > 1.46144 > 0.000126811 > 1 > ZINC00023249-15 $$$$ ZINC00023756 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 3.8631 5.3642 -0.3516 C 0 0 0 0 0 0 2.8539 4.2439 -0.2344 C 0 0 0 0 0 0 1.4725 4.5232 -0.1362 C 0 0 0 0 0 0 0.6387 3.4000 -0.0354 C 0 0 0 0 0 0 1.1478 2.1294 -0.0348 C 0 0 0 0 0 0 2.5274 1.9174 -0.1360 C 0 0 0 0 0 0 3.3666 2.9859 -0.2368 N 0 0 0 0 0 0 3.0584 0.6447 -0.1358 O 0 0 0 0 0 0 4.4180 0.4626 -0.1872 C 0 0 0 0 0 0 5.0438 0.1879 -1.4198 C 0 0 0 0 0 0 6.4378 -0.0053 -1.4749 C 0 0 0 0 0 0 7.2114 0.0698 -0.2998 C 0 0 0 0 0 0 6.5849 0.3354 0.9388 C 0 0 0 0 0 0 5.1903 0.5256 0.9912 C 0 0 0 0 0 0 7.5023 0.4308 2.4002 Cl 0 0 0 0 0 0 8.9194 -0.1693 -0.4024 Cl 0 0 0 0 0 0 0.0052 1.1921 0.0843 C 0 0 0 0 0 0 0.0536 -0.0330 0.1184 O 0 0 0 0 0 0 -1.0928 1.9678 0.1458 N 0 0 0 0 0 0 -0.8349 3.2864 0.0835 C 0 0 0 0 0 0 -1.6392 4.2137 0.1163 O 0 0 0 0 0 0 4.1310 5.5183 -1.3966 H 0 0 0 0 0 0 3.4611 6.2968 0.0442 H 0 0 0 0 0 0 4.7703 5.1234 0.2035 H 0 0 0 0 0 0 1.0715 5.5272 -0.1376 H 0 0 0 0 0 0 4.4532 0.1333 -2.3227 H 0 0 0 0 0 0 6.9176 -0.2099 -2.4204 H 0 0 0 0 0 0 4.7124 0.7321 1.9369 H 0 0 0 0 0 0 -2.0208 1.5951 0.2304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 M END > ZINC00023756 > -27.6013 > 8.02199e-05 > 1 > ZINC00023756-16 $$$$ ZINC00026912 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -8.2393 3.8789 -0.6737 C 0 0 0 0 0 0 -7.3619 3.7680 0.5841 C 0 0 0 0 0 0 -6.0776 3.1431 0.3279 N 0 0 0 0 0 0 -5.9866 1.7339 0.4181 C 0 0 0 0 0 0 -6.9574 1.0324 0.7098 O 0 0 0 0 0 0 -4.6622 1.1848 0.1296 C 0 0 0 0 0 0 -3.6145 1.9834 -0.1898 C 0 0 0 0 0 0 -3.7822 3.3473 -0.2840 N 0 0 0 0 0 0 -3.0363 3.9596 -0.5763 H 0 0 0 0 0 0 -4.9987 3.9716 -0.0348 C 0 0 0 0 0 0 -5.0774 5.1928 -0.1459 O 0 0 0 0 0 0 -2.3650 1.4454 -0.4794 N 0 0 0 0 0 0 -1.1409 1.9228 -0.1628 C 0 0 0 0 0 0 -0.9428 2.9179 0.8226 C 0 0 0 0 0 0 0.3554 3.3712 1.1254 C 0 0 0 0 0 0 1.4707 2.8328 0.4566 C 0 0 0 0 0 0 1.2836 1.8290 -0.5183 C 0 0 0 0 0 0 -0.0171 1.3771 -0.8183 C 0 0 0 0 0 0 2.6273 1.1375 -1.3561 Cl 0 0 0 0 0 0 3.0493 3.4113 0.8521 Cl 0 0 0 0 0 0 -9.1917 4.3545 -0.4391 H 0 0 0 0 0 0 -7.7519 4.4765 -1.4447 H 0 0 0 0 0 0 -8.4553 2.8960 -1.0938 H 0 0 0 0 0 0 -7.8574 3.1936 1.3687 H 0 0 0 0 0 0 -7.1712 4.7485 1.0241 H 0 0 0 0 0 0 -4.5344 0.1141 0.1860 H 0 0 0 0 0 0 -2.3673 0.5047 -0.8533 H 0 0 0 0 0 0 -1.7745 3.3327 1.3737 H 0 0 0 0 0 0 0.4993 4.1307 1.8798 H 0 0 0 0 0 0 -0.1386 0.6105 -1.5692 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 1 0 0 0 M END > ZINC00026912 > 6.48906 > 0.000121647 > 1 > ZINC00026912-17 $$$$ ZINC00029679 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.5526 0.5750 0.4119 C 0 0 0 0 0 0 -1.0948 1.3443 1.5964 C 0 0 0 0 0 0 -2.4148 1.8260 1.6086 C 0 0 0 0 0 0 -2.8572 2.5304 2.7411 C 0 0 0 0 0 0 -1.9653 2.7224 3.8112 C 0 0 0 0 0 0 -0.6604 2.2056 3.7090 C 0 0 0 0 0 0 -0.2427 1.5224 2.6240 N 0 0 0 0 0 0 0.1926 2.3775 4.7299 N 0 0 0 0 0 0 1.8722 2.0012 4.8679 S 0 0 0 0 0 0 2.5724 3.0176 4.0668 O 0 0 0 0 0 0 2.1242 1.9025 6.3133 O 0 0 0 0 0 0 2.0685 0.3840 4.1075 C 0 0 0 0 0 0 2.8425 0.3065 2.9318 C 0 0 0 0 0 0 3.0019 -0.9256 2.2745 C 0 0 0 0 0 0 2.3982 -2.0855 2.7955 C 0 0 0 0 0 0 1.6246 -2.0102 3.9703 C 0 0 0 0 0 0 1.4486 -0.7772 4.6313 C 0 0 0 0 0 0 0.4533 -0.7453 6.0447 Cl 0 0 0 0 0 0 3.9302 -1.0169 0.8250 Cl 0 0 0 0 0 0 -0.7226 -0.4927 0.5489 H 0 0 0 0 0 0 0.5198 0.7402 0.3007 H 0 0 0 0 0 0 -1.0398 0.8886 -0.5112 H 0 0 0 0 0 0 -3.0765 1.6632 0.7699 H 0 0 0 0 0 0 -3.8644 2.9176 2.7890 H 0 0 0 0 0 0 -2.2891 3.2624 4.6882 H 0 0 0 0 0 0 -0.1684 2.8608 5.5318 H 0 0 0 0 0 0 3.2970 1.1987 2.5274 H 0 0 0 0 0 0 2.5241 -3.0315 2.2889 H 0 0 0 0 0 0 1.1543 -2.8996 4.3634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 M END > ZINC00029679 > -62.7706 > 0.000141081 > 1 > ZINC00029679-18 $$$$ ZINC00029682 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.0782 5.1090 -0.7344 C 0 0 0 0 0 0 -0.0921 3.6546 -0.2929 C 0 0 0 0 0 0 -1.3132 2.9560 -0.2236 C 0 0 0 0 0 0 -1.3053 1.6141 0.1852 C 0 0 0 0 0 0 -0.0752 1.0235 0.5102 C 0 0 0 0 0 0 1.0955 1.6862 0.4537 N 0 0 0 0 0 0 1.0965 2.9714 0.0507 C 0 0 0 0 0 0 2.2696 3.6211 -0.0041 N 0 0 0 0 0 0 3.8858 3.0651 0.2328 S 0 0 0 0 0 0 4.2170 2.2848 -0.9699 O 0 0 0 0 0 0 4.6576 4.2728 0.5620 O 0 0 0 0 0 0 3.8227 1.9826 1.6658 C 0 0 0 0 0 0 4.1598 0.6273 1.4750 C 0 0 0 0 0 0 4.1156 -0.2676 2.5582 C 0 0 0 0 0 0 3.7387 0.1898 3.8350 C 0 0 0 0 0 0 3.3991 1.5433 4.0271 C 0 0 0 0 0 0 3.4349 2.4484 2.9464 C 0 0 0 0 0 0 2.9787 4.0900 3.2416 Cl 0 0 0 0 0 0 4.5222 -1.9265 2.3249 Cl 0 0 0 0 0 0 0.5319 5.2297 -1.6304 H 0 0 0 0 0 0 -1.0830 5.4651 -0.9642 H 0 0 0 0 0 0 0.3294 5.7433 0.0537 H 0 0 0 0 0 0 -2.2451 3.4384 -0.4803 H 0 0 0 0 0 0 -2.2217 1.0458 0.2476 H 0 0 0 0 0 0 -0.0285 -0.0067 0.8310 H 0 0 0 0 0 0 2.2198 4.5841 -0.2785 H 0 0 0 0 0 0 4.4423 0.2761 0.4937 H 0 0 0 0 0 0 3.7064 -0.5006 4.6655 H 0 0 0 0 0 0 3.1033 1.8905 5.0063 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 M END > ZINC00029682 > -63.6776 > 9.23726e-05 > 1 > ZINC00029682-19 $$$$ ZINC00030282 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 5.3852 -1.4786 -5.1379 C 0 0 0 0 0 0 4.2847 -1.9139 -4.1915 C 0 0 0 0 0 0 3.4609 -3.0113 -4.4961 C 0 0 0 0 0 0 2.4540 -3.3725 -3.5852 C 0 0 0 0 0 0 2.3089 -2.6283 -2.3995 C 0 0 0 0 0 0 3.0917 -1.5706 -2.1154 N 0 0 0 0 0 0 4.0586 -1.2259 -2.9863 C 0 0 0 0 0 0 1.3381 -2.9698 -1.5381 N 0 0 0 0 0 0 1.0555 -2.4918 0.0952 S 0 0 0 0 0 0 2.1329 -3.0981 0.8918 O 0 0 0 0 0 0 -0.3513 -2.8442 0.3391 O 0 0 0 0 0 0 1.2114 -0.7052 0.0988 C 0 0 0 0 0 0 0.1883 0.0776 -0.4714 C 0 0 0 0 0 0 0.3092 1.4824 -0.4809 C 0 0 0 0 0 0 1.4484 2.0951 0.0792 C 0 0 0 0 0 0 2.4671 1.3083 0.6533 C 0 0 0 0 0 0 2.3493 -0.0967 0.6655 C 0 0 0 0 0 0 1.6218 4.1059 0.0573 Br 0 0 0 0 0 0 5.0020 -0.7493 -5.8523 H 0 0 0 0 0 0 6.2101 -1.0210 -4.5904 H 0 0 0 0 0 0 5.7817 -2.3292 -5.6935 H 0 0 0 0 0 0 3.5950 -3.5688 -5.4117 H 0 0 0 0 0 0 1.8138 -4.2140 -3.8037 H 0 0 0 0 0 0 4.6639 -0.3739 -2.7134 H 0 0 0 0 0 0 0.7832 -3.7623 -1.8038 H 0 0 0 0 0 0 -0.6777 -0.4075 -0.8975 H 0 0 0 0 0 0 -0.4679 2.0923 -0.9175 H 0 0 0 0 0 0 3.3385 1.7835 1.0788 H 0 0 0 0 0 0 3.1275 -0.7135 1.0910 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC00030282 > -54.7292 > 0.000122818 > 1 > ZINC00030282-20 $$$$ ZINC00031837 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.0328 1.6113 0.3862 C 0 0 0 0 0 0 2.5866 1.2340 0.1907 C 0 0 0 0 0 0 1.4627 2.1548 0.3139 C 0 0 0 0 0 0 1.3524 3.5377 0.6023 C 0 0 0 0 0 0 2.4623 4.2958 0.8106 O 0 0 0 0 0 0 0.1467 4.1270 0.6646 N 0 0 0 0 0 0 3.2392 3.7899 0.6388 H 0 0 0 0 0 0 -0.9425 3.3976 0.4446 C 0 0 0 0 0 0 -1.0211 2.1023 0.1534 N 0 0 0 0 0 0 0.2056 1.5173 0.0935 C 0 0 0 0 0 0 0.4098 -0.1764 -0.2859 S 0 0 0 0 0 0 2.1457 -0.0382 -0.1347 C 0 0 0 0 0 0 2.9021 -1.2808 -0.4276 C 0 0 0 0 0 0 3.9916 -1.2159 -0.9915 O 0 0 0 0 0 0 2.3390 -2.4229 0.0051 N 0 0 0 0 0 0 2.7956 -3.7644 -0.1210 C 0 0 0 0 0 0 1.8411 -4.7889 0.0618 C 0 0 0 0 0 0 2.2170 -6.1430 -0.0311 C 0 0 0 0 0 0 3.5554 -6.4859 -0.2997 C 0 0 0 0 0 0 4.5180 -5.4742 -0.4713 C 0 0 0 0 0 0 4.1433 -4.1195 -0.3798 C 0 0 0 0 0 0 6.1602 -5.8968 -0.7869 Cl 0 0 0 0 0 0 4.4263 2.1368 -0.4849 H 0 0 0 0 0 0 4.1701 2.2475 1.2605 H 0 0 0 0 0 0 4.6709 0.7422 0.5480 H 0 0 0 0 0 0 -1.8831 3.9250 0.5082 H 0 0 0 0 0 0 1.4285 -2.3020 0.4182 H 0 0 0 0 0 0 0.8080 -4.5476 0.2684 H 0 0 0 0 0 0 1.4789 -6.9204 0.1038 H 0 0 0 0 0 0 3.8477 -7.5236 -0.3710 H 0 0 0 0 0 0 4.9136 -3.3738 -0.5047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 2 0 0 0 8 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 31 1 0 0 0 M END > ZINC00031837 > -28.8722 > 0.000125 > 1 > ZINC00031837-21 $$$$ ZINC00033416 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.9508 8.5347 -2.3003 C 0 0 0 0 0 0 0.9354 8.5366 -0.8487 N 0 0 0 0 0 0 0.9925 7.4764 0.0422 C 0 0 0 0 0 0 0.9831 8.0159 1.3013 C 0 0 0 0 0 0 0.8645 9.4164 1.0985 C 0 0 0 0 0 0 0.8331 9.7218 -0.1944 N 0 0 0 0 0 0 1.0945 7.3622 2.6112 N 0 3 0 0 0 0 0.7411 8.0096 3.5883 O 0 0 0 0 0 0 1.5225 6.2172 2.6713 O 0 5 0 0 0 0 1.0992 6.0452 -0.3411 C 0 0 0 0 0 0 1.7768 5.7240 -1.3150 O 0 0 0 0 0 0 0.3152 5.1841 0.3343 N 0 0 0 0 0 0 0.2090 3.7705 0.2100 C 0 0 0 0 0 0 -0.9073 3.1552 0.8159 C 0 0 0 0 0 0 -1.0791 1.7598 0.7483 C 0 0 0 0 0 0 -0.1285 0.9641 0.0817 C 0 0 0 0 0 0 1.0042 1.5591 -0.5139 C 0 0 0 0 0 0 1.1672 2.9592 -0.4473 C 0 0 0 0 0 0 2.0429 0.7114 -1.2348 C 0 0 0 0 0 0 1.9364 -0.5759 -0.9020 F 0 0 0 0 0 0 1.8688 0.8284 -2.5503 F 0 0 0 0 0 0 3.2714 1.1250 -0.9236 F 0 0 0 0 0 0 0.1923 7.8497 -2.6796 H 0 0 0 0 0 0 0.7480 9.5339 -2.6882 H 0 0 0 0 0 0 1.9300 8.2116 -2.6553 H 0 0 0 0 0 0 0.8186 10.2070 1.8339 H 0 0 0 0 0 0 -0.2629 5.5971 1.0475 H 0 0 0 0 0 0 -1.6487 3.7467 1.3343 H 0 0 0 0 0 0 -1.9408 1.2977 1.2086 H 0 0 0 0 0 0 -0.2659 -0.1064 0.0300 H 0 0 0 0 0 0 2.0489 3.3796 -0.9070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00033416 > 4.71037 > 0.000103923 > 1 > ZINC00033416-22 $$$$ ZINC00035605 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.4071 0.9557 -2.4608 C 0 0 0 0 0 0 -2.9872 0.5033 -1.1462 C 0 0 0 0 0 0 -4.1500 -0.2252 -1.0817 C 0 0 0 0 0 0 -4.6164 -0.5452 0.5600 S 0 0 0 0 0 0 -3.2264 0.3069 1.1959 C 0 0 0 0 0 0 -2.4345 0.7723 0.1606 C 0 0 0 0 0 0 -1.1539 1.5109 0.4244 C 0 0 0 0 0 0 -0.9841 2.2394 1.3976 O 0 0 0 0 0 0 -0.1512 1.2449 -0.4027 N 0 0 0 0 0 0 -2.9889 0.4912 2.5242 N 0 0 0 0 0 0 -3.5270 -0.1185 3.5931 C 0 0 0 0 0 0 -4.4129 -0.9703 3.5531 O 0 0 0 0 0 0 -3.0056 0.3659 4.9158 C 0 0 0 0 0 0 -3.8510 0.3570 6.0481 C 0 0 0 0 0 0 -3.3737 0.7905 7.3010 C 0 0 0 0 0 0 -2.0416 1.2274 7.4321 C 0 0 0 0 0 0 -1.1878 1.2249 6.3137 C 0 0 0 0 0 0 -1.6640 0.7938 5.0617 C 0 0 0 0 0 0 0.0956 1.6340 6.4425 F 0 0 0 0 0 0 -5.0005 -0.7184 -2.2070 C 0 0 0 0 0 0 -1.6538 0.2570 -2.8240 H 0 0 0 0 0 0 -3.1712 1.0372 -3.2340 H 0 0 0 0 0 0 -1.9491 1.9420 -2.3831 H 0 0 0 0 0 0 -0.2875 0.5825 -1.1477 H 0 0 0 0 0 0 0.7384 1.6842 -0.2302 H 0 0 0 0 0 0 -2.2839 1.1856 2.7347 H 0 0 0 0 0 0 -4.8728 0.0144 5.9525 H 0 0 0 0 0 0 -4.0282 0.7839 8.1605 H 0 0 0 0 0 0 -1.6684 1.5589 8.3897 H 0 0 0 0 0 0 -0.9811 0.7899 4.2247 H 0 0 0 0 0 0 -4.4011 -1.2489 -2.9469 H 0 0 0 0 0 0 -5.7676 -1.4056 -1.8486 H 0 0 0 0 0 0 -5.5035 0.1108 -2.7047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00035605 > -12.7494 > 4.03838e-05 > 1 > ZINC00035605-23 $$$$ ZINC00035659 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.3197 0.8734 -2.4392 C 0 0 0 0 0 0 -2.9635 0.4840 -1.1341 C 0 0 0 0 0 0 -4.1890 -0.1341 -1.0881 C 0 0 0 0 0 0 -4.7121 -0.3988 0.5462 S 0 0 0 0 0 0 -3.2602 0.3242 1.2051 C 0 0 0 0 0 0 -2.4126 0.7107 0.1813 C 0 0 0 0 0 0 -1.0771 1.3362 0.4599 C 0 0 0 0 0 0 -0.8661 2.0811 1.4115 O 0 0 0 0 0 0 -0.0835 0.9529 -0.3318 N 0 0 0 0 0 0 -3.0274 0.4845 2.5379 N 0 0 0 0 0 0 -3.6906 -0.0009 3.5993 C 0 0 0 0 0 0 -4.6609 -0.7550 3.5505 O 0 0 0 0 0 0 -3.1513 0.4235 4.9046 C 0 0 0 0 0 0 -3.5793 0.1367 6.1759 C 0 0 0 0 0 0 -2.6945 0.8027 7.0711 C 0 0 0 0 0 0 -1.8006 1.4389 6.2633 C 0 0 0 0 0 0 -2.0473 1.2308 4.9461 O 0 0 0 0 0 0 -0.2622 2.5712 6.9151 Br 0 0 0 0 0 0 -5.0608 -0.5540 -2.2268 C 0 0 0 0 0 0 -1.6288 0.1053 -2.7859 H 0 0 0 0 0 0 -3.0586 1.0225 -3.2267 H 0 0 0 0 0 0 -1.7720 1.8124 -2.3561 H 0 0 0 0 0 0 -0.2618 0.2809 -1.0589 H 0 0 0 0 0 0 0.8377 1.3149 -0.1470 H 0 0 0 0 0 0 -2.2356 1.0728 2.7712 H 0 0 0 0 0 0 -4.4319 -0.4822 6.4167 H 0 0 0 0 0 0 -2.7069 0.8159 8.1508 H 0 0 0 0 0 0 -4.4993 -1.1415 -2.9532 H 0 0 0 0 0 0 -5.8941 -1.1658 -1.8797 H 0 0 0 0 0 0 -5.4765 0.3148 -2.7372 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00035659 > -12.3761 > 0.000179885 > 1 > ZINC00035659-24 $$$$ ZINC00035918 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -5.6831 7.0690 5.0551 C 0 0 0 0 0 0 -5.6025 6.0881 4.0485 C 0 0 0 0 0 0 -4.5486 6.1202 3.1026 C 0 0 0 0 0 0 -3.5887 7.1579 3.1701 C 0 0 0 0 0 0 -3.6740 8.1413 4.1823 C 0 0 0 0 0 0 -4.7196 8.0921 5.1231 C 0 0 0 0 0 0 -2.5123 9.4160 4.2866 Cl 0 0 0 0 0 0 -2.3094 7.2123 2.0010 Cl 0 0 0 0 0 0 -4.4002 5.1737 2.0501 N 0 0 0 0 0 0 -4.9628 3.9648 1.8852 C 0 0 0 0 0 0 -5.7812 3.4647 2.6507 O 0 0 0 0 0 0 -4.5249 3.1805 0.6452 C 0 0 0 0 0 0 -3.0769 3.1112 0.5331 N 0 0 0 0 0 0 -2.2756 3.6857 -0.4498 C 0 0 0 0 0 0 -0.9758 3.3539 -0.1319 C 0 0 0 0 0 0 -0.9549 2.5776 1.0307 N 0 0 0 0 0 0 -2.2344 2.4696 1.3596 C 0 0 0 0 0 0 0.2011 3.7313 -0.8621 N 0 3 0 0 0 0 1.2898 3.3462 -0.4484 O 0 0 0 0 0 0 0.0387 4.4220 -1.8643 O 0 5 0 0 0 0 -6.4882 7.0358 5.7755 H 0 0 0 0 0 0 -6.3661 5.3249 4.0223 H 0 0 0 0 0 0 -4.7823 8.8447 5.8958 H 0 0 0 0 0 0 -3.6926 5.4176 1.3710 H 0 0 0 0 0 0 -4.9403 3.6472 -0.2482 H 0 0 0 0 0 0 -4.9202 2.1646 0.6935 H 0 0 0 0 0 0 -2.6550 4.2663 -1.2783 H 0 0 0 0 0 0 -2.5664 1.9176 2.2284 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00035918 > 30.0406 > 0.000128756 > 1 > ZINC00035918-25 $$$$ ZINC00035918 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -5.1266 6.7148 5.6722 C 0 0 0 0 0 0 -4.9163 5.9430 4.5134 C 0 0 0 0 0 0 -4.7505 6.5744 3.2560 C 0 0 0 0 0 0 -4.8192 7.9858 3.1762 C 0 0 0 0 0 0 -5.0298 8.7568 4.3422 C 0 0 0 0 0 0 -5.1805 8.1184 5.5872 C 0 0 0 0 0 0 -5.1070 10.4804 4.2660 Cl 0 0 0 0 0 0 -4.6371 8.7565 1.6343 Cl 0 0 0 0 0 0 -4.5495 5.8679 2.0348 N 0 0 0 0 0 0 -4.1136 4.6135 1.8358 C 0 0 0 0 0 0 -3.8359 3.8206 2.7330 O 0 0 0 0 0 0 -3.9522 4.1616 0.3767 C 0 0 0 0 0 0 -2.8418 3.2040 0.1873 N 0 0 0 0 0 0 -1.7043 3.3899 -0.5676 C 0 0 0 0 0 0 -0.9890 2.2319 -0.4297 C 0 0 0 0 0 0 -2.8280 1.9742 0.7473 C 0 0 0 0 0 0 0.3122 1.9250 -1.0289 N 0 3 0 0 0 0 0.7841 0.8236 -0.7775 O 0 0 0 0 0 0 0.8249 2.7841 -1.7330 O 0 5 0 0 0 0 -5.2512 6.2292 6.6302 H 0 0 0 0 0 0 -4.8967 4.8687 4.6190 H 0 0 0 0 0 0 -5.3427 8.7098 6.4774 H 0 0 0 0 0 0 -4.6913 6.4431 1.2152 H 0 0 0 0 0 0 -3.7786 5.0222 -0.2711 H 0 0 0 0 0 0 -4.8751 3.6837 0.0444 H 0 0 0 0 0 0 -1.4694 4.2881 -1.1260 H 0 0 0 0 0 0 -3.5818 1.5651 1.4049 H 0 0 0 0 0 0 -1.6854 1.3801 0.3752 N 0 3 0 0 0 0 -1.3544 0.4580 0.6430 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 17 1 0 0 0 15 28 1 0 0 0 16 27 1 0 0 0 16 28 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 28 29 1 0 0 0 M CHG 3 17 1 19 -1 28 1 M END > ZINC00035918 > 20.8478 > 0.000234883 > 1 > ZINC00035918-26 $$$$ ZINC00037117 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.6739 4.0853 1.0941 C 0 0 0 0 0 0 -1.7645 2.9536 1.0573 N 0 0 0 0 0 0 -1.7075 1.8469 0.2214 C 0 0 0 0 0 0 -0.6354 1.0845 0.5895 C 0 0 0 0 0 0 -0.0876 1.8008 1.6890 C 0 0 0 0 0 0 -0.7646 2.9067 1.9654 N 0 0 0 0 0 0 -2.6100 1.5063 -0.8878 C 0 0 0 0 0 0 -2.3872 0.5729 -1.6597 O 0 0 0 0 0 0 -3.7059 2.2768 -0.9485 O 0 0 0 0 0 0 -4.6526 2.0705 -1.9920 C 0 0 0 0 0 0 -5.8260 3.0348 -1.8116 C 0 0 0 0 0 0 -6.4327 3.4366 -2.8003 O 0 0 0 0 0 0 -6.1164 3.3857 -0.5451 N 0 0 0 0 0 0 -7.1232 4.2612 -0.0524 C 0 0 0 0 0 0 -6.9761 4.7325 1.2703 C 0 0 0 0 0 0 -7.9386 5.5932 1.8325 C 0 0 0 0 0 0 -9.0624 5.9854 1.0825 C 0 0 0 0 0 0 -9.2266 5.5120 -0.2347 C 0 0 0 0 0 0 -8.2635 4.6517 -0.7984 C 0 0 0 0 0 0 -10.6071 5.9745 -1.1628 Cl 0 0 0 0 0 0 -9.9802 6.8119 1.6374 F 0 0 0 0 0 0 -2.7351 4.5461 0.1080 H 0 0 0 0 0 0 -3.6628 3.7524 1.4060 H 0 0 0 0 0 0 -2.3190 4.8355 1.8025 H 0 0 0 0 0 0 -0.3006 0.1600 0.1424 H 0 0 0 0 0 0 0.7751 1.5542 2.2916 H 0 0 0 0 0 0 -4.1895 2.2414 -2.9658 H 0 0 0 0 0 0 -5.0338 1.0478 -1.9773 H 0 0 0 0 0 0 -5.4747 3.0094 0.1357 H 0 0 0 0 0 0 -6.1226 4.4457 1.8677 H 0 0 0 0 0 0 -7.8212 5.9568 2.8425 H 0 0 0 0 0 0 -8.4312 4.3012 -1.8053 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 M END > ZINC00037117 > 3.39532 > 9.36671e-05 > 1 > ZINC00037117-27 $$$$ ZINC00037417 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.0563 2.3672 1.9339 C 0 0 0 0 0 0 0.6780 2.3208 0.5354 N 0 0 0 0 0 0 0.3963 1.2544 -0.2290 C 0 0 0 0 0 0 0.0785 1.5384 -1.4904 N 0 0 0 0 0 0 0.1573 2.9137 -1.5661 N 0 0 0 0 0 0 0.5145 3.3269 -0.3448 C 0 0 0 0 0 0 0.7606 5.0093 0.1213 S 0 0 0 0 0 0 0.3893 5.8111 -1.4788 C 0 0 0 0 0 0 0.5000 7.3366 -1.4756 C 0 0 0 0 0 0 0.2663 7.9510 -2.5124 O 0 0 0 0 0 0 0.8527 7.9136 -0.3153 N 0 0 0 0 0 0 1.0412 9.2803 0.0208 C 0 0 0 0 0 0 0.8787 10.3645 -0.8766 C 0 0 0 0 0 0 1.0924 11.6851 -0.4344 C 0 0 0 0 0 0 1.4678 11.9336 0.8992 C 0 0 0 0 0 0 1.6304 10.8603 1.7941 C 0 0 0 0 0 0 1.4176 9.5409 1.3545 C 0 0 0 0 0 0 1.5750 8.5085 2.2188 F 0 0 0 0 0 0 1.7281 13.5518 1.4354 Cl 0 0 0 0 0 0 2.0381 2.8312 2.0329 H 0 0 0 0 0 0 0.3263 2.9544 2.4918 H 0 0 0 0 0 0 1.0950 1.3597 2.3488 H 0 0 0 0 0 0 0.4231 0.2405 0.1435 H 0 0 0 0 0 0 1.0669 5.4233 -2.2404 H 0 0 0 0 0 0 -0.6223 5.5449 -1.7875 H 0 0 0 0 0 0 1.0094 7.2628 0.4440 H 0 0 0 0 0 0 0.5919 10.2156 -1.9062 H 0 0 0 0 0 0 0.9676 12.5099 -1.1212 H 0 0 0 0 0 0 1.9183 11.0467 2.8176 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 M END > ZINC00037417 > -23.5318 > 0.000104708 > 1 > ZINC00037417-28 $$$$ ZINC00037917 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.5735 5.7056 0.3759 C 0 0 0 0 0 0 4.3730 6.8526 0.1964 C 0 0 0 0 0 0 3.7939 8.0563 -0.2457 C 0 0 0 0 0 0 2.4125 8.1161 -0.5049 C 0 0 0 0 0 0 1.6111 6.9706 -0.3268 C 0 0 0 0 0 0 2.1838 5.7522 0.1035 C 0 0 0 0 0 0 1.3063 4.5464 0.3021 C 0 0 0 0 0 0 0.1195 4.6854 0.5930 O 0 0 0 0 0 0 1.9176 3.3711 0.0838 N 0 0 0 0 0 0 1.4348 2.1014 0.1662 C 0 0 0 0 0 0 2.2110 0.9479 0.1828 C 0 0 0 0 0 0 1.4019 -0.2352 0.2069 C 0 0 0 0 0 0 0.0808 0.0159 0.2404 C 0 0 0 0 0 0 -0.2879 1.7032 0.2223 S 0 0 0 0 0 0 -0.7941 -1.1700 0.2468 C 0 0 0 0 0 0 0.2215 -2.3194 0.0289 C 0 0 0 0 0 0 1.6446 -1.7087 0.1827 C 0 0 0 0 0 0 3.7089 0.9622 0.1387 C 0 0 0 0 0 0 4.3623 1.8998 -0.3102 O 0 0 0 0 0 0 4.3130 -0.0739 0.7063 N 0 0 0 0 0 0 4.5643 9.1559 -0.4165 F 0 0 0 0 0 0 4.0410 4.7980 0.7305 H 0 0 0 0 0 0 5.4327 6.8149 0.4010 H 0 0 0 0 0 0 1.9696 9.0431 -0.8374 H 0 0 0 0 0 0 0.5487 7.0256 -0.5215 H 0 0 0 0 0 0 2.8978 3.4358 -0.1578 H 0 0 0 0 0 0 -1.3043 -1.2606 1.2064 H 0 0 0 0 0 0 -1.5437 -1.1234 -0.5441 H 0 0 0 0 0 0 0.0491 -3.1642 0.6965 H 0 0 0 0 0 0 0.1098 -2.6905 -0.9908 H 0 0 0 0 0 0 2.0996 -2.0429 1.1152 H 0 0 0 0 0 0 2.2964 -2.0036 -0.6407 H 0 0 0 0 0 0 3.7590 -0.7984 1.1296 H 0 0 0 0 0 0 5.3196 -0.0845 0.7293 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00037917 > 11.3346 > 0.000140089 > 1 > ZINC00037917-29 $$$$ ZINC00038384 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -10.5030 -1.3222 -0.5330 C 0 0 0 0 0 0 -9.0967 -0.7192 -0.5717 C 0 0 0 0 0 0 -8.3388 -1.1184 -1.4554 O 0 0 0 0 0 0 -8.7482 0.2161 0.3541 N 0 0 0 0 0 0 -9.7381 0.7008 1.3251 C 0 0 0 0 0 0 -7.4619 0.8470 0.3573 C 0 0 0 0 0 0 -7.3650 2.2508 0.4954 C 0 0 0 0 0 0 -6.1097 2.8878 0.5221 C 0 0 0 0 0 0 -4.9196 2.1292 0.4207 C 0 0 0 0 0 0 -5.0136 0.7294 0.2788 C 0 0 0 0 0 0 -6.2690 0.0934 0.2540 C 0 0 0 0 0 0 -3.6164 2.6960 0.4215 N 0 0 0 0 0 0 -3.2089 3.9199 0.7949 C 0 0 0 0 0 0 -3.9357 4.8087 1.2341 O 0 0 0 0 0 0 -1.7589 4.1503 0.6572 C 0 0 0 0 0 0 -1.0073 5.2637 0.9346 C 0 0 0 0 0 0 0.3434 4.9413 0.6192 C 0 0 0 0 0 0 0.2962 3.6540 0.1758 C 0 0 0 0 0 0 -0.9607 3.1436 0.1857 O 0 0 0 0 0 0 1.8946 2.5848 -0.4359 Br 0 0 0 0 0 0 -11.2657 -0.5464 -0.5939 H 0 0 0 0 0 0 -10.6463 -1.9932 -1.3803 H 0 0 0 0 0 0 -10.6498 -1.9026 0.3773 H 0 0 0 0 0 0 -10.4846 1.3264 0.8346 H 0 0 0 0 0 0 -10.2469 -0.1203 1.8306 H 0 0 0 0 0 0 -9.2727 1.2925 2.1142 H 0 0 0 0 0 0 -8.2549 2.8587 0.5671 H 0 0 0 0 0 0 -6.0894 3.9633 0.6111 H 0 0 0 0 0 0 -4.1233 0.1242 0.1909 H 0 0 0 0 0 0 -6.3083 -0.9817 0.1510 H 0 0 0 0 0 0 -2.8653 2.0883 0.1333 H 0 0 0 0 0 0 -1.3985 6.1949 1.3195 H 0 0 0 0 0 0 1.2248 5.5598 0.7037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 M END > ZINC00038384 > 17.2711 > 0.000103106 > 1 > ZINC00038384-30 $$$$ ZINC00038393 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -5.2544 4.8516 -0.2249 C 0 0 0 0 0 0 -4.9801 3.4663 -0.0702 O 0 0 0 0 0 0 -3.6612 3.0611 -0.0171 C 0 0 0 0 0 0 -2.5599 3.9458 -0.1078 C 0 0 0 0 0 0 -1.2431 3.4529 -0.0450 C 0 0 0 0 0 0 -0.9953 2.0707 0.1091 C 0 0 0 0 0 0 -2.0953 1.1885 0.1996 C 0 0 0 0 0 0 -3.4230 1.6775 0.1372 C 0 0 0 0 0 0 -4.5834 0.8624 0.2198 N 0 0 0 0 0 0 -4.7191 -0.4636 0.3653 C 0 0 0 0 0 0 -3.7924 -1.2648 0.4596 O 0 0 0 0 0 0 -6.1153 -0.9358 0.4086 C 0 0 0 0 0 0 -6.6194 -2.2042 0.5454 C 0 0 0 0 0 0 -8.0388 -2.0906 0.5238 C 0 0 0 0 0 0 -8.2759 -0.7573 0.3751 C 0 0 0 0 0 0 -7.1343 -0.0286 0.3019 O 0 0 0 0 0 0 -10.1070 0.0849 0.2705 Br 0 0 0 0 0 0 0.3896 1.5596 0.1744 N 0 3 0 0 0 0 0.5606 0.3529 0.3086 O 0 0 0 0 0 0 1.3072 2.3701 0.0907 O 0 5 0 0 0 0 -6.3334 5.0042 -0.2485 H 0 0 0 0 0 0 -4.8585 5.4326 0.6093 H 0 0 0 0 0 0 -4.8473 5.2372 -1.1606 H 0 0 0 0 0 0 -2.6959 5.0098 -0.2261 H 0 0 0 0 0 0 -0.4156 4.1444 -0.1161 H 0 0 0 0 0 0 -1.8922 0.1353 0.3171 H 0 0 0 0 0 0 -5.4536 1.3730 0.1579 H 0 0 0 0 0 0 -6.0232 -3.1000 0.6480 H 0 0 0 0 0 0 -8.7818 -2.8702 0.6052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00038393 > 0.216833 > 6.12697e-05 > 1 > ZINC00038393-31 $$$$ ZINC00038394 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.4532 0.4710 -0.0851 C 0 0 0 0 0 0 -4.5883 1.9803 0.1227 C 0 0 0 0 0 0 -3.5095 2.8409 -0.2206 C 0 0 0 0 0 0 -3.6521 4.2398 -0.0618 C 0 0 0 0 0 0 -4.8542 4.7864 0.4141 C 0 0 0 0 0 0 -5.9174 3.9380 0.7616 C 0 0 0 0 0 0 -5.7958 2.5371 0.6389 C 0 0 0 0 0 0 -6.9374 1.7033 1.0638 N 0 3 0 0 0 0 -8.0623 2.0822 0.7552 O 0 0 0 0 0 0 -6.7118 0.6990 1.7314 O 0 5 0 0 0 0 -2.2882 2.2623 -0.6684 N 0 0 0 0 0 0 -1.3170 2.7895 -1.4315 C 0 0 0 0 0 0 -1.3151 3.9309 -1.8875 O 0 0 0 0 0 0 -0.2009 1.8707 -1.7201 C 0 0 0 0 0 0 0.9486 2.0682 -2.4420 C 0 0 0 0 0 0 1.6776 0.8454 -2.4028 C 0 0 0 0 0 0 0.9045 0.0066 -1.6581 C 0 0 0 0 0 0 -0.2404 0.5940 -1.2288 O 0 0 0 0 0 0 1.3689 -1.9073 -1.2184 Br 0 0 0 0 0 0 -4.1075 -0.0072 0.8320 H 0 0 0 0 0 0 -5.4058 0.0210 -0.3650 H 0 0 0 0 0 0 -3.7643 0.2151 -0.8893 H 0 0 0 0 0 0 -2.8446 4.9187 -0.2944 H 0 0 0 0 0 0 -4.9543 5.8568 0.5237 H 0 0 0 0 0 0 -6.8363 4.3623 1.1415 H 0 0 0 0 0 0 -2.1430 1.2909 -0.4412 H 0 0 0 0 0 0 1.2196 2.9908 -2.9357 H 0 0 0 0 0 0 2.6304 0.6103 -2.8542 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00038394 > 15.8578 > 7.84754e-05 > 1 > ZINC00038394-32 $$$$ ZINC00038990 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -5.4608 -3.7694 1.5470 C 0 0 0 0 0 0 -5.4013 -2.5167 0.6980 C 0 0 0 0 0 0 -6.4756 -2.1616 -0.1337 C 0 0 0 0 0 0 -6.3668 -0.9906 -0.9008 C 0 0 0 0 0 0 -5.2774 -0.2008 -0.8770 N 0 0 0 0 0 0 -4.2430 -0.5151 -0.0695 C 0 0 0 0 0 0 -4.2663 -1.6843 0.7219 C 0 0 0 0 0 0 -3.0521 0.2435 0.0041 N 0 0 0 0 0 0 -2.8538 1.5335 -0.3137 C 0 0 0 0 0 0 -3.7204 2.3479 -0.6202 O 0 0 0 0 0 0 -1.4226 1.9749 -0.2077 C 0 0 0 0 0 0 -0.4197 1.2481 -0.8923 C 0 0 0 0 0 0 0.9188 1.6849 -0.8721 C 0 0 0 0 0 0 1.2653 2.8565 -0.1761 C 0 0 0 0 0 0 0.2764 3.5852 0.5071 C 0 0 0 0 0 0 -1.0673 3.1512 0.5078 C 0 0 0 0 0 0 -2.0508 3.9176 1.2902 N 0 3 0 0 0 0 -2.0826 5.1315 1.1227 O 0 0 0 0 0 0 -2.7065 3.3108 2.1313 O 0 5 0 0 0 0 2.9030 3.3942 -0.1557 Cl 0 0 0 0 0 0 -4.9787 -4.5989 1.0294 H 0 0 0 0 0 0 -4.9545 -3.6157 2.5002 H 0 0 0 0 0 0 -6.4934 -4.0498 1.7571 H 0 0 0 0 0 0 -7.3703 -2.7642 -0.1910 H 0 0 0 0 0 0 -7.1695 -0.6849 -1.5555 H 0 0 0 0 0 0 -3.4320 -1.9404 1.3580 H 0 0 0 0 0 0 -2.2501 -0.2411 0.3642 H 0 0 0 0 0 0 -0.6772 0.3677 -1.4649 H 0 0 0 0 0 0 1.6802 1.1319 -1.4040 H 0 0 0 0 0 0 0.5476 4.4808 1.0477 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00038990 > -33.7185 > 7.03469e-05 > 1 > ZINC00038990-33 $$$$ ZINC00038992 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.4530 1.8680 2.4301 C 0 0 0 0 0 0 -2.9421 1.9215 2.3868 C 0 0 0 0 0 0 -2.2366 1.5956 1.2172 C 0 0 0 0 0 0 -0.8352 1.6650 1.2474 C 0 0 0 0 0 0 -0.2005 2.0565 2.4400 C 0 0 0 0 0 0 -0.9833 2.3792 3.5687 C 0 0 0 0 0 0 -2.3295 2.2875 3.5276 N 0 0 0 0 0 0 -0.2591 2.7413 4.7280 N 0 0 0 0 0 0 -0.6897 3.3775 5.8303 C 0 0 0 0 0 0 -1.7994 3.8770 5.9969 O 0 0 0 0 0 0 0.3499 3.5033 6.9062 C 0 0 0 0 0 0 1.0240 2.3444 7.3594 C 0 0 0 0 0 0 1.9475 2.4234 8.4194 C 0 0 0 0 0 0 2.1984 3.6589 9.0423 C 0 0 0 0 0 0 1.5339 4.8156 8.5996 C 0 0 0 0 0 0 0.6161 4.7540 7.5283 C 0 0 0 0 0 0 -0.0059 6.0054 7.0659 N 0 3 0 0 0 0 -0.5190 6.7272 7.9134 O 0 0 0 0 0 0 0.1140 6.2966 5.8800 O 0 5 0 0 0 0 3.3248 3.7548 10.3437 Cl 0 0 0 0 0 0 -4.8783 2.1299 1.4616 H 0 0 0 0 0 0 -4.8430 2.5669 3.1712 H 0 0 0 0 0 0 -4.7847 0.8650 2.6971 H 0 0 0 0 0 0 -2.7556 1.3008 0.3167 H 0 0 0 0 0 0 -0.2549 1.4228 0.3692 H 0 0 0 0 0 0 0.8769 2.1172 2.4664 H 0 0 0 0 0 0 0.7173 2.5085 4.7190 H 0 0 0 0 0 0 0.8123 1.3807 6.9172 H 0 0 0 0 0 0 2.4536 1.5343 8.7683 H 0 0 0 0 0 0 1.7347 5.7648 9.0755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00038992 > -39.5033 > 6.91664e-05 > 1 > ZINC00038992-34 $$$$ ZINC00039191 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.9621 3.9860 -0.1447 C 0 0 0 0 0 0 2.7131 3.1787 -0.2140 C 0 0 0 0 0 0 1.4209 3.4237 0.1537 C 0 0 0 0 0 0 0.7521 2.2182 -0.1979 C 0 0 0 0 0 0 1.5623 1.3241 -0.7295 N 0 0 0 0 0 0 2.8232 1.9314 -0.7440 O 0 0 0 0 0 0 -0.6178 1.9340 -0.0294 N 0 0 0 0 0 0 -1.5920 2.7009 0.4833 C 0 0 0 0 0 0 -1.4310 3.8416 0.9132 O 0 0 0 0 0 0 -2.9958 2.0913 0.5261 C 0 0 0 0 0 0 -3.1216 0.3964 -0.1411 S 0 0 0 0 0 0 -4.8180 -0.0986 -0.0970 C 0 0 0 0 0 0 -5.1767 -1.3268 -0.6869 C 0 0 0 0 0 0 -6.5184 -1.7557 -0.6714 C 0 0 0 0 0 0 -7.5053 -0.9566 -0.0639 C 0 0 0 0 0 0 -7.1500 0.2705 0.5281 C 0 0 0 0 0 0 -5.8084 0.7016 0.5136 C 0 0 0 0 0 0 -9.1479 -1.4800 -0.0439 Cl 0 0 0 0 0 0 4.7119 3.4816 0.4645 H 0 0 0 0 0 0 4.3790 4.1344 -1.1407 H 0 0 0 0 0 0 3.7707 4.9653 0.2933 H 0 0 0 0 0 0 1.0181 4.3198 0.6016 H 0 0 0 0 0 0 -0.9093 1.0188 -0.3405 H 0 0 0 0 0 0 -3.3331 2.0930 1.5628 H 0 0 0 0 0 0 -3.6645 2.7448 -0.0347 H 0 0 0 0 0 0 -4.4215 -1.9425 -1.1536 H 0 0 0 0 0 0 -6.7917 -2.6973 -1.1247 H 0 0 0 0 0 0 -7.9098 0.8804 0.9945 H 0 0 0 0 0 0 -5.5637 1.6439 0.9769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC00039191 > -25.7334 > 0.000194174 > 1 > ZINC00039191-35 $$$$ ZINC00041306 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.7312 -0.5782 0.0283 C 0 0 0 0 0 0 2.4324 0.0945 -0.0262 N 0 0 0 0 0 0 1.2412 -0.6783 0.0342 C 0 0 0 0 0 0 0.0484 -0.0314 -0.0176 C 0 0 0 0 0 0 -0.0525 1.4211 -0.1410 C 0 0 0 0 0 0 -1.1257 2.0145 -0.2052 O 0 0 0 0 0 0 1.1423 2.0388 -0.1845 N 0 0 0 0 0 0 1.1299 3.0414 -0.2671 H 0 0 0 0 0 0 2.3707 1.4596 -0.1334 C 0 0 0 0 0 0 3.3753 2.1655 -0.1856 O 0 0 0 0 0 0 -0.9556 -0.9928 0.0607 N 0 0 0 0 0 0 -0.2651 -2.1476 0.1419 C 0 0 0 0 0 0 1.0646 -2.0558 0.1353 N 0 0 0 0 0 0 -1.1810 -3.9450 0.2455 Br 0 0 0 0 0 0 -2.3984 -0.8146 0.0503 C 0 0 0 0 0 0 -2.9446 -0.6886 -1.3787 C 0 0 0 0 0 0 -4.4444 -0.4767 -1.3874 C 0 0 0 0 0 0 -5.3178 -1.5753 -1.5301 C 0 0 0 0 0 0 -6.7117 -1.3731 -1.5299 C 0 0 0 0 0 0 -7.2360 -0.0739 -1.3857 C 0 0 0 0 0 0 -6.3658 1.0240 -1.2407 C 0 0 0 0 0 0 -4.9718 0.8233 -1.2409 C 0 0 0 0 0 0 4.3070 -0.3680 -0.8740 H 0 0 0 0 0 0 4.3067 -0.2264 0.8856 H 0 0 0 0 0 0 3.6386 -1.6609 0.1156 H 0 0 0 0 0 0 -2.8666 -1.6575 0.5598 H 0 0 0 0 0 0 -2.6500 0.0694 0.6370 H 0 0 0 0 0 0 -2.4700 0.1479 -1.8937 H 0 0 0 0 0 0 -2.7030 -1.5819 -1.9564 H 0 0 0 0 0 0 -4.9248 -2.5761 -1.6390 H 0 0 0 0 0 0 -7.3794 -2.2153 -1.6400 H 0 0 0 0 0 0 -8.3053 0.0805 -1.3855 H 0 0 0 0 0 0 -6.7673 2.0207 -1.1286 H 0 0 0 0 0 0 -4.3090 1.6700 -1.1256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00041306 > -27.9132 > 0.000103323 > 1 > ZINC00041306-36 $$$$ ZINC00041306 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.7568 -0.5861 0.0332 C 0 0 0 0 0 0 2.4564 0.0912 -0.0204 N 0 0 0 0 0 0 1.2454 -0.6498 0.0174 C 0 0 0 0 0 0 0.0465 -0.0243 -0.0298 C 0 0 0 0 0 0 -0.0093 1.4646 -0.1337 C 0 0 0 0 0 0 -1.0683 2.0766 -0.1982 O 0 0 0 0 0 0 1.1990 2.0550 -0.1567 N 0 0 0 0 0 0 1.2035 3.0618 -0.2232 H 0 0 0 0 0 0 2.4143 1.4572 -0.1053 C 0 0 0 0 0 0 3.4312 2.1365 -0.1368 O 0 0 0 0 0 0 -0.9432 -0.9731 0.0248 N 0 0 0 0 0 0 -0.3237 -2.1661 0.0949 C 0 0 0 0 0 0 -1.2318 -3.9657 0.1667 Br 0 0 0 0 0 0 -2.4041 -0.8029 0.0131 C 0 0 0 0 0 0 -2.9630 -0.6801 -1.4117 C 0 0 0 0 0 0 -4.4631 -0.4802 -1.4002 C 0 0 0 0 0 0 -5.3290 -1.5885 -1.5138 C 0 0 0 0 0 0 -6.7244 -1.3986 -1.4943 C 0 0 0 0 0 0 -7.2580 -0.1024 -1.3603 C 0 0 0 0 0 0 -6.3960 1.0051 -1.2451 C 0 0 0 0 0 0 -5.0005 0.8173 -1.2645 C 0 0 0 0 0 0 4.3455 -0.3559 -0.8576 H 0 0 0 0 0 0 4.3298 -0.2466 0.8989 H 0 0 0 0 0 0 3.6757 -1.6702 0.1000 H 0 0 0 0 0 0 -2.8655 -1.6452 0.5318 H 0 0 0 0 0 0 -2.6520 0.0850 0.5972 H 0 0 0 0 0 0 -2.5054 0.1620 -1.9330 H 0 0 0 0 0 0 -2.7282 -1.5713 -1.9955 H 0 0 0 0 0 0 -4.9335 -2.5888 -1.6168 H 0 0 0 0 0 0 -7.3882 -2.2469 -1.5834 H 0 0 0 0 0 0 -8.3290 0.0425 -1.3468 H 0 0 0 0 0 0 -6.8078 1.9991 -1.1429 H 0 0 0 0 0 0 -4.3488 1.6749 -1.1738 H 0 0 0 0 0 0 1.0089 -1.9987 0.0944 N 0 3 0 0 0 0 1.6827 -2.7529 0.1400 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 34 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC00041306 > -13.3541 > 6.35857e-05 > 1 > ZINC00041306-37 $$$$ ZINC00041701 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 5.2734 -4.4197 4.6847 C 0 0 0 0 0 0 6.3293 -4.9754 5.4356 C 0 0 0 0 0 0 6.0737 -5.6661 6.6432 C 0 0 0 0 0 0 4.7352 -5.7942 7.0806 C 0 0 0 0 0 0 3.6782 -5.2401 6.3312 C 0 0 0 0 0 0 3.9379 -4.5368 5.1353 C 0 0 0 0 0 0 2.7950 -3.9688 4.3417 C 0 0 0 0 0 0 1.7001 -4.5260 4.3433 O 0 0 0 0 0 0 3.0591 -2.7958 3.7414 N 0 0 0 0 0 0 2.2215 -2.0049 2.9051 C 0 0 0 0 0 0 1.0877 -2.5141 2.2259 C 0 0 0 0 0 0 0.3093 -1.6785 1.4016 C 0 0 0 0 0 0 0.6771 -0.3196 1.2210 C 0 0 0 0 0 0 1.8062 0.1889 1.8958 C 0 0 0 0 0 0 2.5733 -0.6503 2.7264 C 0 0 0 0 0 0 2.2729 1.8405 1.7025 Cl 0 0 0 0 0 0 -0.0542 0.5116 0.4008 O 0 0 0 0 0 0 -0.9305 -0.1607 -0.4959 C 0 0 0 0 0 0 -1.7077 -1.2447 0.2655 C 0 0 0 0 0 0 -0.7945 -2.2105 0.7736 O 0 0 0 0 0 0 7.1826 -6.2472 7.4284 N 0 3 0 0 0 0 6.9093 -6.8402 8.4670 O 0 0 0 0 0 0 8.3260 -6.1057 7.0061 O 0 5 0 0 0 0 5.5013 -3.9201 3.7539 H 0 0 0 0 0 0 7.3444 -4.8780 5.0770 H 0 0 0 0 0 0 4.5139 -6.3255 7.9956 H 0 0 0 0 0 0 2.6592 -5.3560 6.6760 H 0 0 0 0 0 0 3.9644 -2.4135 3.9602 H 0 0 0 0 0 0 0.7892 -3.5477 2.3215 H 0 0 0 0 0 0 3.4347 -0.2338 3.2271 H 0 0 0 0 0 0 -1.6173 0.5662 -0.9296 H 0 0 0 0 0 0 -0.3592 -0.5962 -1.3169 H 0 0 0 0 0 0 -2.2817 -0.8089 1.0847 H 0 0 0 0 0 0 -2.4159 -1.7421 -0.3972 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00041701 > 36.4193 > 0.000164682 > 1 > ZINC00041701-38 $$$$ ZINC00048188 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.5214 1.8261 0.2503 C 0 0 0 0 0 0 1.1183 2.2065 0.1721 N 0 0 0 0 0 0 0.1065 1.3435 0.3150 C 0 0 0 0 0 0 0.2748 0.1397 0.4942 O 0 0 0 0 0 0 -1.2701 1.9248 0.1600 C 0 0 0 0 0 0 -1.5631 3.2416 0.5881 C 0 0 0 0 0 0 -2.8647 3.7628 0.4481 C 0 0 0 0 0 0 -3.8882 2.9734 -0.1146 C 0 0 0 0 0 0 -3.6086 1.6536 -0.5180 C 0 0 0 0 0 0 -2.3071 1.1324 -0.3798 C 0 0 0 0 0 0 -5.1568 3.4708 -0.2510 O 0 0 0 0 0 0 -5.3514 4.3999 -1.2396 C 0 0 0 0 0 0 -5.3079 4.0126 -2.5946 C 0 0 0 0 0 0 -5.5157 4.9651 -3.6116 C 0 0 0 0 0 0 -5.7746 6.3177 -3.2882 C 0 0 0 0 0 0 -5.8230 6.6958 -1.9269 C 0 0 0 0 0 0 -5.6154 5.7462 -0.9090 C 0 0 0 0 0 0 -5.6807 6.2475 0.7418 Cl 0 0 0 0 0 0 -5.9909 7.3185 -4.3517 N 0 3 0 0 0 0 -5.9427 6.9418 -5.5180 O 0 0 0 0 0 0 -6.2058 8.4790 -4.0181 O 0 5 0 0 0 0 2.7657 1.0941 -0.5212 H 0 0 0 0 0 0 3.1618 2.6971 0.1121 H 0 0 0 0 0 0 2.7474 1.3842 1.2221 H 0 0 0 0 0 0 0.8878 3.1663 -0.0283 H 0 0 0 0 0 0 -0.8002 3.8569 1.0419 H 0 0 0 0 0 0 -3.0826 4.7666 0.7829 H 0 0 0 0 0 0 -4.3949 1.0382 -0.9300 H 0 0 0 0 0 0 -2.1014 0.1159 -0.6861 H 0 0 0 0 0 0 -5.1129 2.9817 -2.8525 H 0 0 0 0 0 0 -5.4766 4.6532 -4.6459 H 0 0 0 0 0 0 -6.0215 7.7225 -1.6556 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00048188 > 3.816 > 7.18944e-05 > 1 > ZINC00048188-39 $$$$ ZINC00049659 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -8.1220 -2.0541 -0.4706 C 0 0 0 0 0 0 -7.0333 -1.0079 -0.6502 C 0 0 0 0 0 0 -7.2334 0.0103 -1.3113 O 0 0 0 0 0 0 -5.8895 -1.3474 -0.0178 O 0 0 0 0 0 0 -4.7946 -0.5170 -0.0480 C 0 0 0 0 0 0 -4.8390 0.7964 0.4718 C 0 0 0 0 0 0 -3.6880 1.6084 0.4517 C 0 0 0 0 0 0 -2.4708 1.1159 -0.0671 C 0 0 0 0 0 0 -2.4297 -0.1982 -0.5915 C 0 0 0 0 0 0 -3.5820 -1.0091 -0.5714 C 0 0 0 0 0 0 -1.2580 2.0027 -0.0917 C 0 0 0 0 0 0 -1.3753 3.2193 -0.2204 O 0 0 0 0 0 0 -0.0961 1.3610 0.1076 N 0 0 0 0 0 0 1.2352 1.8682 0.0722 C 0 0 0 0 0 0 1.5350 3.2159 0.3934 C 0 0 0 0 0 0 2.8622 3.6817 0.3679 C 0 0 0 0 0 0 3.9086 2.8069 0.0297 C 0 0 0 0 0 0 3.6247 1.4634 -0.2772 C 0 0 0 0 0 0 2.2963 0.9798 -0.2544 C 0 0 0 0 0 0 2.0224 -0.4867 -0.5931 C 0 0 0 0 0 0 3.1454 -1.1781 -0.7905 F 0 0 0 0 0 0 1.3474 -1.0653 0.4016 F 0 0 0 0 0 0 1.2824 -0.5627 -1.6990 F 0 0 0 0 0 0 -8.3398 -2.1932 0.5879 H 0 0 0 0 0 0 -9.0349 -1.7392 -0.9757 H 0 0 0 0 0 0 -7.8018 -3.0065 -0.8917 H 0 0 0 0 0 0 -5.7605 1.1886 0.8773 H 0 0 0 0 0 0 -3.7397 2.6174 0.8374 H 0 0 0 0 0 0 -1.5235 -0.5954 -1.0260 H 0 0 0 0 0 0 -3.5390 -2.0126 -0.9692 H 0 0 0 0 0 0 -0.1859 0.3594 0.1925 H 0 0 0 0 0 0 0.7585 3.9136 0.6714 H 0 0 0 0 0 0 3.0747 4.7134 0.6107 H 0 0 0 0 0 0 4.9284 3.1648 0.0087 H 0 0 0 0 0 0 4.4383 0.8007 -0.5329 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 M END > ZINC00049659 > 21.9383 > 0.00011801 > 1 > ZINC00049659-40 $$$$ ZINC00052293 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.8358 12.5840 -0.1447 C 0 0 0 0 0 0 -1.8004 11.5217 0.0400 N 0 0 0 0 0 0 -3.1602 11.6181 0.2563 C 0 0 0 0 0 0 -3.6126 10.3379 0.3644 C 0 0 0 0 0 0 -2.4689 9.4994 0.2037 C 0 0 0 0 0 0 -1.3758 10.2369 0.0070 N 0 0 0 0 0 0 -2.5227 7.9958 0.2541 C 0 0 0 0 0 0 -3.5535 7.3519 0.4509 O 0 0 0 0 0 0 -1.3449 7.3990 0.0642 N 0 0 0 0 0 0 -1.2483 6.0001 0.0826 N 0 0 0 0 0 0 -0.0732 5.4100 -0.1456 C 0 0 0 0 0 0 0.9568 6.0552 -0.3412 O 0 0 0 0 0 0 -0.0624 3.9098 -0.0731 C 0 0 0 0 0 0 1.1047 3.2389 0.3550 C 0 0 0 0 0 0 1.1393 1.8319 0.4171 C 0 0 0 0 0 0 0.0082 1.0829 0.0414 C 0 0 0 0 0 0 -1.1545 1.7408 -0.4025 C 0 0 0 0 0 0 -1.1897 3.1481 -0.4647 C 0 0 0 0 0 0 -5.5408 9.8165 0.6877 Br 0 0 0 0 0 0 -0.0746 12.5294 0.6342 H 0 0 0 0 0 0 -0.3565 12.4806 -1.1188 H 0 0 0 0 0 0 -1.3282 13.5553 -0.0925 H 0 0 0 0 0 0 -3.6798 12.5630 0.3137 H 0 0 0 0 0 0 -0.4588 7.8617 -0.1048 H 0 0 0 0 0 0 -2.1329 5.5578 0.2956 H 0 0 0 0 0 0 1.9795 3.8084 0.6382 H 0 0 0 0 0 0 2.0356 1.3284 0.7496 H 0 0 0 0 0 0 0.0355 0.0036 0.0868 H 0 0 0 0 0 0 -2.0184 1.1643 -0.7011 H 0 0 0 0 0 0 -2.0866 3.6311 -0.8247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00052293 > 7.00779 > 8.57763e-05 > 1 > ZINC00052293-41 $$$$ ZINC00052687 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.0252 3.4799 4.3578 C 0 0 0 0 0 0 -0.6041 2.5695 3.3042 C 0 0 0 0 0 0 -1.9944 2.2628 3.3171 C 0 0 0 0 0 0 -2.4906 1.4208 2.2916 C 0 0 0 0 0 0 -1.7161 0.8637 1.3375 N 0 0 0 0 0 0 -0.4043 1.1603 1.3309 C 0 0 0 0 0 0 0.2017 2.0073 2.2824 C 0 0 0 0 0 0 1.8976 2.3439 2.1751 Cl 0 0 0 0 0 0 0.4013 0.5238 0.2160 C 0 0 0 0 0 0 -3.8235 1.0989 2.2154 O 0 0 0 0 0 0 -4.5267 1.5897 1.1460 C 0 0 0 0 0 0 -4.9578 2.9336 1.1309 C 0 0 0 0 0 0 -5.6908 3.4273 0.0339 C 0 0 0 0 0 0 -5.9991 2.5793 -1.0473 C 0 0 0 0 0 0 -5.5756 1.2364 -1.0316 C 0 0 0 0 0 0 -4.8427 0.7416 0.0651 C 0 0 0 0 0 0 -6.8966 3.1847 -2.3895 Cl 0 0 0 0 0 0 -2.9247 2.8722 4.3301 C 0 0 0 0 0 0 -2.9149 4.0726 4.5723 O 0 0 0 0 0 0 -3.7312 2.0506 4.9920 N 0 0 0 0 0 0 -0.1387 4.5244 4.0917 H 0 0 0 0 0 0 -0.4061 3.3078 5.3436 H 0 0 0 0 0 0 1.0968 3.3233 4.4665 H 0 0 0 0 0 0 1.1938 -0.0987 0.6311 H 0 0 0 0 0 0 0.8563 1.2942 -0.4064 H 0 0 0 0 0 0 -0.2242 -0.1019 -0.4213 H 0 0 0 0 0 0 -4.7241 3.5889 1.9578 H 0 0 0 0 0 0 -6.0169 4.4569 0.0203 H 0 0 0 0 0 0 -5.8114 0.5878 -1.8622 H 0 0 0 0 0 0 -4.5105 -0.2862 0.0755 H 0 0 0 0 0 0 -3.7385 1.0622 4.7987 H 0 0 0 0 0 0 -4.3442 2.4537 5.6831 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00052687 > -21.7714 > 9.45118e-05 > 1 > ZINC00052687-42 $$$$ ZINC00054042 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 10.9914 -3.4917 -0.0289 C 0 0 0 0 0 0 10.2050 -2.2069 -0.0689 C 0 0 0 0 0 0 10.8085 -0.9791 -0.1957 C 0 0 0 0 0 0 9.6441 0.3075 -0.2123 S 0 0 0 0 0 0 8.3125 -0.8010 -0.0479 C 0 0 0 0 0 0 8.7675 -2.1091 0.0181 C 0 0 0 0 0 0 7.8742 -3.2668 0.1635 C 0 0 0 0 0 0 8.2193 -4.4470 0.2404 O 0 0 0 0 0 0 6.1207 -2.8674 0.2466 S 0 0 0 0 0 0 6.0848 -1.0533 0.0833 C 0 0 0 0 0 0 7.0639 -0.2207 -0.0116 N 0 0 0 0 0 0 4.8155 -0.4892 0.1579 N 0 0 0 0 0 0 3.6969 -0.8999 -0.4627 C 0 0 0 0 0 0 3.5891 -1.9240 -1.1363 O 0 0 0 0 0 0 2.5041 -0.0170 -0.2318 C 0 0 0 0 0 0 1.2189 -0.5927 -0.1241 C 0 0 0 0 0 0 0.0866 0.2195 0.0823 C 0 0 0 0 0 0 0.2297 1.6170 0.1714 C 0 0 0 0 0 0 1.5037 2.2025 0.0459 C 0 0 0 0 0 0 2.6370 1.3908 -0.1599 C 0 0 0 0 0 0 12.2650 -0.6663 -0.3131 C 0 0 0 0 0 0 10.8280 -4.0249 0.9079 H 0 0 0 0 0 0 10.7006 -4.1570 -0.8423 H 0 0 0 0 0 0 12.0649 -3.3314 -0.1197 H 0 0 0 0 0 0 4.7471 0.4130 0.5961 H 0 0 0 0 0 0 1.1017 -1.6652 -0.2004 H 0 0 0 0 0 0 -0.8921 -0.2308 0.1670 H 0 0 0 0 0 0 -0.6397 2.2401 0.3257 H 0 0 0 0 0 0 1.6095 3.2768 0.0994 H 0 0 0 0 0 0 3.6012 1.8642 -0.2773 H 0 0 0 0 0 0 12.4331 0.4078 -0.3971 H 0 0 0 0 0 0 12.8101 -1.0200 0.5622 H 0 0 0 0 0 0 12.6936 -1.1391 -1.1969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00054042 > -0.909762 > 6.68323e-05 > 1 > ZINC00054042-43 $$$$ ZINC00054344 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.2715 1.2609 -1.0094 C 0 0 0 0 0 0 1.0499 1.7772 -0.2625 C 0 0 0 0 0 0 -0.0013 0.8811 0.0162 C 0 0 0 0 0 0 -1.1336 1.3393 0.7077 C 0 0 0 0 0 0 -1.2643 2.6113 1.1183 N 0 0 0 0 0 0 -0.2700 3.4804 0.8413 C 0 0 0 0 0 0 0.9300 3.1224 0.1770 C 0 0 0 0 0 0 1.9987 4.1445 -0.1125 C 0 0 0 0 0 0 2.5066 4.2503 -1.2219 O 0 0 0 0 0 0 2.4121 4.9010 0.8977 N 0 0 0 0 0 0 -0.4881 4.7653 1.2752 O 0 0 0 0 0 0 -1.4641 5.4843 0.6354 C 0 0 0 0 0 0 -1.1870 6.1269 -0.5900 C 0 0 0 0 0 0 -2.1900 6.8751 -1.2373 C 0 0 0 0 0 0 -3.4697 6.9867 -0.6601 C 0 0 0 0 0 0 -3.7469 6.3511 0.5655 C 0 0 0 0 0 0 -2.7444 5.6033 1.2138 C 0 0 0 0 0 0 -4.6962 7.9032 -1.4532 Cl 0 0 0 0 0 0 -2.4079 0.2299 1.0490 Cl 0 0 0 0 0 0 2.3097 1.6861 -2.0129 H 0 0 0 0 0 0 3.1903 1.5291 -0.4872 H 0 0 0 0 0 0 2.2515 0.1755 -1.1071 H 0 0 0 0 0 0 0.0473 -0.1523 -0.2943 H 0 0 0 0 0 0 2.0032 4.8138 1.8140 H 0 0 0 0 0 0 3.1407 5.5721 0.7112 H 0 0 0 0 0 0 -0.2070 6.0446 -1.0378 H 0 0 0 0 0 0 -1.9794 7.3635 -2.1773 H 0 0 0 0 0 0 -4.7293 6.4356 1.0060 H 0 0 0 0 0 0 -2.9580 5.1083 2.1501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC00054344 > -26.1355 > 0.000221934 > 1 > ZINC00054344-44 $$$$ ZINC00054393 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.2748 1.2539 -0.9947 C 0 0 0 0 0 0 1.0503 1.7746 -0.2559 C 0 0 0 0 0 0 -0.0046 0.8815 0.0187 C 0 0 0 0 0 0 -1.1398 1.3438 0.7027 C 0 0 0 0 0 0 -1.2698 2.6171 1.1098 N 0 0 0 0 0 0 -0.2719 3.4832 0.8367 C 0 0 0 0 0 0 0.9310 3.1209 0.1801 C 0 0 0 0 0 0 2.0038 4.1400 -0.1055 C 0 0 0 0 0 0 2.5183 4.2422 -1.2122 O 0 0 0 0 0 0 2.4133 4.8976 0.9055 N 0 0 0 0 0 0 -0.4893 4.7695 1.2668 O 0 0 0 0 0 0 -1.4611 5.4892 0.6214 C 0 0 0 0 0 0 -1.1779 6.1277 -0.6049 C 0 0 0 0 0 0 -2.1768 6.8772 -1.2573 C 0 0 0 0 0 0 -3.4575 6.9943 -0.6846 C 0 0 0 0 0 0 -3.7409 6.3630 0.5413 C 0 0 0 0 0 0 -2.7431 5.6137 1.1953 C 0 0 0 0 0 0 -4.4154 7.7152 -1.3118 F 0 0 0 0 0 0 -2.4185 0.2381 1.0391 Cl 0 0 0 0 0 0 2.3197 1.6768 -1.9990 H 0 0 0 0 0 0 3.1913 1.5210 -0.4679 H 0 0 0 0 0 0 2.2528 0.1682 -1.0903 H 0 0 0 0 0 0 0.0433 -0.1526 -0.2894 H 0 0 0 0 0 0 1.9990 4.8133 1.8196 H 0 0 0 0 0 0 3.1445 5.5666 0.7216 H 0 0 0 0 0 0 -0.1968 6.0413 -1.0494 H 0 0 0 0 0 0 -1.9647 7.3635 -2.1977 H 0 0 0 0 0 0 -4.7253 6.4537 0.9757 H 0 0 0 0 0 0 -2.9617 5.1221 2.1323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC00054393 > -26.7624 > 0.000224019 > 1 > ZINC00054393-45 $$$$ ZINC00054706 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -8.8210 -1.0930 0.6559 C 0 0 0 0 0 0 -8.6933 0.3205 0.6747 O 0 0 0 0 0 0 -7.4504 0.8703 0.4410 C 0 0 0 0 0 0 -6.2826 0.1073 0.1902 C 0 0 0 0 0 0 -5.0462 0.7434 -0.0377 C 0 0 0 0 0 0 -4.9499 2.1544 -0.0108 C 0 0 0 0 0 0 -6.1158 2.9127 0.2243 C 0 0 0 0 0 0 -7.3507 2.2785 0.4521 C 0 0 0 0 0 0 -8.9895 3.4091 0.7992 Br 0 0 0 0 0 0 -3.6461 2.8558 -0.2651 C 0 0 0 0 0 0 -3.6339 3.9884 -0.7431 O 0 0 0 0 0 0 -2.5618 2.1833 0.1528 N 0 0 0 0 0 0 -1.1738 2.5041 0.0751 C 0 0 0 0 0 0 -0.6864 3.5010 -0.8075 C 0 0 0 0 0 0 0.6889 3.7806 -0.8914 C 0 0 0 0 0 0 1.6024 3.0590 -0.1066 C 0 0 0 0 0 0 1.1368 2.0602 0.7671 C 0 0 0 0 0 0 -0.2459 1.7760 0.8811 C 0 0 0 0 0 0 -0.6888 0.6855 1.8268 C 0 0 0 0 0 0 -1.6627 -0.0271 1.5981 O 0 0 0 0 0 0 -0.0145 0.5821 2.9659 N 0 0 0 0 0 0 -9.8586 -1.3619 0.8536 H 0 0 0 0 0 0 -8.5542 -1.5049 -0.3182 H 0 0 0 0 0 0 -8.2074 -1.5594 1.4279 H 0 0 0 0 0 0 -6.3083 -0.9711 0.1640 H 0 0 0 0 0 0 -4.1769 0.1324 -0.2390 H 0 0 0 0 0 0 -6.0672 3.9924 0.2323 H 0 0 0 0 0 0 -2.7598 1.3103 0.6276 H 0 0 0 0 0 0 -1.3503 4.0635 -1.4467 H 0 0 0 0 0 0 1.0409 4.5439 -1.5704 H 0 0 0 0 0 0 2.6606 3.2653 -0.1836 H 0 0 0 0 0 0 1.8607 1.5004 1.3406 H 0 0 0 0 0 0 0.7340 1.2251 3.1640 H 0 0 0 0 0 0 -0.3057 -0.1163 3.6304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00054706 > -2.5191 > 8.98146e-05 > 1 > ZINC00054706-46 $$$$ ZINC00058650 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.9364 4.2005 1.4096 C 0 0 0 0 0 0 1.4498 3.6047 0.0946 C 0 0 0 0 0 0 1.3971 2.0893 0.1006 C 0 0 0 0 0 0 0.2379 1.4203 -0.3491 C 0 0 0 0 0 0 0.1870 0.0118 -0.3397 C 0 0 0 0 0 0 1.2964 -0.7229 0.1205 C 0 0 0 0 0 0 2.4540 -0.0627 0.5761 C 0 0 0 0 0 0 2.5038 1.3456 0.5648 C 0 0 0 0 0 0 1.2206 -2.5144 0.1269 S 0 0 0 0 0 0 2.3837 -3.0751 0.8313 O 0 0 0 0 0 0 -0.1454 -2.9332 0.4758 O 0 0 0 0 0 0 1.3936 -2.9778 -1.5263 N 0 0 0 0 0 0 2.2945 -2.6156 -2.4509 C 0 0 0 0 0 0 2.3055 -3.2899 -3.6874 C 0 0 0 0 0 0 3.2453 -2.9062 -4.6622 C 0 0 0 0 0 0 4.1365 -1.8604 -4.3704 C 0 0 0 0 0 0 4.0467 -1.2442 -3.1098 C 0 0 0 0 0 0 3.1453 -1.6093 -2.1750 N 0 0 0 0 0 0 5.3061 -1.3477 -5.5300 Cl 0 0 0 0 0 0 -0.0991 3.9129 1.5940 H 0 0 0 0 0 0 1.5331 3.8583 2.2557 H 0 0 0 0 0 0 0.9814 5.2895 1.3886 H 0 0 0 0 0 0 2.4756 3.9293 -0.0854 H 0 0 0 0 0 0 0.8597 3.9832 -0.7411 H 0 0 0 0 0 0 -0.6154 1.9838 -0.6982 H 0 0 0 0 0 0 -0.6949 -0.5124 -0.6773 H 0 0 0 0 0 0 3.2970 -0.6436 0.9211 H 0 0 0 0 0 0 3.3932 1.8503 0.9139 H 0 0 0 0 0 0 0.7852 -3.7366 -1.7737 H 0 0 0 0 0 0 1.6150 -4.0929 -3.8978 H 0 0 0 0 0 0 3.2813 -3.4058 -5.6190 H 0 0 0 0 0 0 4.7108 -0.4349 -2.8442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 M END > ZINC00058650 > -44.9834 > 0.000134808 > 1 > ZINC00058650-47 $$$$ ZINC00062850 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -4.3419 0.3895 2.0824 C 0 0 0 0 0 0 -3.5537 0.7057 0.9381 C 0 0 0 0 0 0 -2.3928 1.3708 1.2450 C 0 0 0 0 0 0 -2.2502 1.6094 2.9729 S 0 0 0 0 0 0 -3.7718 0.8147 3.2523 C 0 0 0 0 0 0 -1.3506 1.8589 0.2751 C 0 0 1 0 0 0 -1.4971 1.2775 -0.6374 H 0 0 0 0 0 0 -1.4759 3.3362 -0.1764 C 0 0 2 0 0 0 -2.3143 3.4607 -0.8584 H 0 0 0 0 0 0 0.0506 3.6667 -1.0913 S 0 0 0 0 0 0 0.9927 2.4204 -0.2272 C 0 0 0 0 0 0 0.1136 1.5936 0.6962 C 0 0 2 0 0 0 0.4510 0.1615 0.6479 C 0 0 0 0 0 0 0.7128 -0.9658 0.6112 N 0 0 0 0 0 0 2.2370 2.2892 -0.4002 N 0 0 0 0 0 0 -1.5992 4.3357 0.9923 C 0 0 0 0 0 0 -0.5969 4.6260 1.6479 O 0 0 0 0 0 0 -2.9048 4.8954 1.3535 C 0 0 0 0 0 0 -3.1894 5.8068 2.3388 C 0 0 0 0 0 0 -4.5782 6.1213 2.4252 C 0 0 0 0 0 0 -5.3355 5.4421 1.5063 C 0 0 0 0 0 0 -4.3559 4.3963 0.5139 S 0 0 0 0 0 0 -5.2852 -0.1330 2.0076 H 0 0 0 0 0 0 -3.8684 0.4355 -0.0601 H 0 0 0 0 0 0 -4.1469 0.7075 4.2608 H 0 0 0 0 0 0 2.6721 1.5515 0.1380 H 0 0 0 0 0 0 0.2907 1.9394 1.7143 H 0 0 0 0 0 0 -2.4507 6.2500 2.9923 H 0 0 0 0 0 0 -4.9652 6.8237 3.1502 H 0 0 0 0 0 0 -6.4051 5.4883 1.3537 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 12 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 15 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 3 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 M END > ZINC00062850 > 6_R_3_8_12_7 > 8_S_10_16_6_9 > 8.81635 > 0.000139843 > 1 > 6_R_3_8_12_7 > 8_S_10_16_6_9 > 12_S_11_13_6_27 > 6_R_3_8_12_7 > 8_S_10_16_6_9 > 12_S_11_13_6_27 > ZINC00062850-48 $$$$ ZINC00065308 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.7339 3.0217 -0.0554 C 0 0 0 0 0 0 1.4404 1.5868 0.2126 C 0 0 0 0 0 0 1.7622 0.9927 1.3680 N 0 0 0 0 0 0 1.3905 -0.3433 1.3967 N 0 0 0 0 0 0 0.7712 -0.7158 0.2739 C 0 0 0 0 0 0 0.6665 0.5364 -0.9665 S 0 0 0 0 0 0 0.4037 -2.0842 0.1912 N 0 0 0 0 0 0 -0.5332 -2.7240 -0.5630 C 0 0 0 0 0 0 -1.6878 -1.9724 -1.5184 S 0 0 0 0 0 0 -0.3561 -4.0636 -0.3700 N 0 0 0 0 0 0 -1.0382 -5.1434 -0.8113 C 0 0 0 0 0 0 -2.0951 -5.1515 -1.4385 O 0 0 0 0 0 0 -0.4279 -6.4440 -0.3702 C 0 0 0 0 0 0 0.9763 -6.6285 -0.3613 C 0 0 0 0 0 0 1.5296 -7.8577 0.0492 C 0 0 0 0 0 0 0.6868 -8.9139 0.4439 C 0 0 0 0 0 0 -0.7105 -8.7455 0.4191 C 0 0 0 0 0 0 -1.2647 -7.5174 0.0080 C 0 0 0 0 0 0 1.3506 3.6384 0.7576 H 0 0 0 0 0 0 2.8104 3.1722 -0.1338 H 0 0 0 0 0 0 1.2644 3.3384 -0.9866 H 0 0 0 0 0 0 0.8968 -2.6328 0.8743 H 0 0 0 0 0 0 0.4222 -4.3407 0.2000 H 0 0 0 0 0 0 1.6418 -5.8418 -0.6864 H 0 0 0 0 0 0 2.6016 -7.9967 0.0523 H 0 0 0 0 0 0 1.1110 -9.8582 0.7546 H 0 0 0 0 0 0 -1.3589 -9.5599 0.7098 H 0 0 0 0 0 0 -2.3397 -7.3972 -0.0175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC00065308 > 4.99137 > 0.000117925 > 1 > ZINC00065308-49 $$$$ ZINC00070927 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 4.7218 -6.9886 0.3505 C 0 0 0 0 0 0 3.4139 -6.2755 0.1769 C 0 0 0 0 0 0 2.1655 -6.8294 -0.0179 C 0 0 0 0 0 0 0.9288 -5.5973 -0.1689 S 0 0 0 0 0 0 2.1779 -4.3762 0.0440 C 0 0 0 0 0 0 3.4027 -4.8751 0.2076 N 0 0 0 0 0 0 2.0248 -2.9763 0.0513 N 0 0 0 0 0 0 0.8979 -2.2681 -0.1018 C 0 0 0 0 0 0 -0.2306 -2.7492 -0.1793 O 0 0 0 0 0 0 1.0865 -0.7770 -0.0775 C 0 0 0 0 0 0 0.0875 0.0455 0.4900 C 0 0 0 0 0 0 0.2388 1.4464 0.5086 C 0 0 0 0 0 0 1.3865 2.0384 -0.0506 C 0 0 0 0 0 0 2.3798 1.2292 -0.6336 C 0 0 0 0 0 0 2.2304 -0.1724 -0.6527 C 0 0 0 0 0 0 1.5731 3.7525 -0.0287 Cl 0 0 0 0 0 0 1.7765 -8.2395 -0.1078 C 0 0 0 0 0 0 2.5909 -9.1584 -0.0122 O 0 0 0 0 0 0 0.4596 -8.4242 -0.3027 O 0 0 0 0 0 0 -0.0476 -9.7425 -0.4069 C 0 0 0 0 0 0 4.9526 -7.6032 -0.5198 H 0 0 0 0 0 0 5.5484 -6.2912 0.4882 H 0 0 0 0 0 0 4.6985 -7.6454 1.2202 H 0 0 0 0 0 0 2.8717 -2.4509 0.1809 H 0 0 0 0 0 0 -0.8014 -0.4018 0.9139 H 0 0 0 0 0 0 -0.5276 2.0682 0.9481 H 0 0 0 0 0 0 3.2537 1.6885 -1.0725 H 0 0 0 0 0 0 2.9956 -0.7710 -1.1256 H 0 0 0 0 0 0 0.1516 -10.3084 0.5041 H 0 0 0 0 0 0 -1.1260 -9.7144 -0.5621 H 0 0 0 0 0 0 0.4051 -10.2674 -1.2491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00070927 > -19.4667 > 4.81612e-05 > 1 > ZINC00070927-50 $$$$ ZINC00074548 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.6366 -2.1410 3.4033 C 0 0 0 0 0 0 2.7054 -1.5310 2.3710 C 0 0 0 0 0 0 3.2500 -0.9134 1.2262 C 0 0 0 0 0 0 2.4079 -0.3404 0.2555 C 0 0 0 0 0 0 1.0093 -0.3710 0.4216 C 0 0 0 0 0 0 0.4628 -1.0035 1.5589 C 0 0 0 0 0 0 1.3010 -1.5796 2.5362 C 0 0 0 0 0 0 0.6789 -2.2502 3.7482 C 0 0 0 0 0 0 0.2274 0.2015 -0.5104 N 0 0 0 0 0 0 -1.2999 0.9738 -0.3199 S 0 0 0 0 0 0 -1.4355 1.8297 -1.5060 O 0 0 0 0 0 0 -2.2664 -0.0921 -0.0196 O 0 0 0 0 0 0 -1.0650 2.0067 1.1209 C 0 0 0 0 0 0 -1.6621 1.6578 2.3486 C 0 0 0 0 0 0 -1.4462 2.4700 3.4803 C 0 0 0 0 0 0 -0.6379 3.6204 3.3792 C 0 0 0 0 0 0 -0.0450 3.9633 2.1439 C 0 0 0 0 0 0 -0.2603 3.1554 1.0116 C 0 0 0 0 0 0 0.9491 5.3678 2.0096 Cl 0 0 0 0 0 0 -0.4355 4.3905 4.4740 F 0 0 0 0 0 0 3.4511 -3.2109 3.4997 H 0 0 0 0 0 0 4.6825 -2.0074 3.1258 H 0 0 0 0 0 0 3.4876 -1.6734 4.3767 H 0 0 0 0 0 0 4.3204 -0.8750 1.0848 H 0 0 0 0 0 0 2.8507 0.1300 -0.6103 H 0 0 0 0 0 0 -0.6086 -1.0632 1.6819 H 0 0 0 0 0 0 0.9679 -3.3004 3.7933 H 0 0 0 0 0 0 1.0049 -1.7604 4.6660 H 0 0 0 0 0 0 -0.4101 -2.2064 3.7144 H 0 0 0 0 0 0 0.6648 0.4217 -1.3898 H 0 0 0 0 0 0 -2.2769 0.7714 2.4149 H 0 0 0 0 0 0 -1.8961 2.2146 4.4284 H 0 0 0 0 0 0 0.1888 3.4069 0.0623 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 33 1 0 0 0 M END > ZINC00074548 > -22.5844 > 6.78941e-05 > 1 > ZINC00074548-51 $$$$ ZINC00075834 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 2.4889 -2.7055 -0.2147 C 0 0 0 0 0 0 1.1294 -2.0538 -0.0944 C 0 0 0 0 0 0 -0.0449 -2.8372 -0.0534 C 0 0 0 0 0 0 -1.2445 -2.1193 0.0639 C 0 0 0 0 0 0 -1.2604 -0.7508 0.1340 C 0 0 0 0 0 0 -0.0529 -0.0379 0.0887 C 0 0 0 0 0 0 1.1277 -0.6983 -0.0242 N 0 0 0 0 0 0 0.0290 1.7333 0.1733 S 0 0 0 0 0 0 1.7569 2.0790 0.0686 C 0 0 0 0 0 0 2.5292 2.1638 1.2443 C 0 0 0 0 0 0 3.9077 2.4426 1.1598 C 0 0 0 0 0 0 4.5106 2.6411 -0.0978 C 0 0 0 0 0 0 3.7358 2.5650 -1.2718 C 0 0 0 0 0 0 2.3572 2.2864 -1.1894 C 0 0 0 0 0 0 6.1984 2.9787 -0.2001 Cl 0 0 0 0 0 0 -2.6821 -0.3331 0.2515 C 0 0 0 0 0 0 -3.1233 0.8074 0.3388 O 0 0 0 0 0 0 -3.3959 -1.4737 0.2427 N 0 0 0 0 0 0 -2.6493 -2.5859 0.1360 C 0 0 0 0 0 0 -3.0341 -3.7516 0.1037 O 0 0 0 0 0 0 2.8858 -2.9281 0.7755 H 0 0 0 0 0 0 2.4253 -3.6350 -0.7802 H 0 0 0 0 0 0 3.1914 -2.0456 -0.7251 H 0 0 0 0 0 0 -0.0350 -3.9171 -0.1069 H 0 0 0 0 0 0 2.0658 2.0080 2.2070 H 0 0 0 0 0 0 4.5035 2.5029 2.0583 H 0 0 0 0 0 0 4.2001 2.7191 -2.2344 H 0 0 0 0 0 0 1.7622 2.2243 -2.0884 H 0 0 0 0 0 0 -4.3971 -1.4898 0.3099 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 M END > ZINC00075834 > -36.3335 > 0.00013816 > 1 > ZINC00075834-52 $$$$ ZINC00076257 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.2320 -1.1177 0.6469 C 0 0 0 0 0 0 1.3196 -0.0886 0.0734 C 0 0 0 0 0 0 1.0732 1.0761 0.6882 N 0 0 0 0 0 0 1.4319 1.4211 1.5621 H 0 0 0 0 0 0 0.2260 1.6898 -0.1445 C 0 0 0 0 0 0 -0.0534 0.9586 -1.2258 N 0 0 0 0 0 0 0.6674 -0.2131 -1.0828 N 0 0 0 0 0 0 -0.4120 3.2863 0.2198 S 0 0 0 0 0 0 -1.3261 3.5812 -1.3359 C 0 0 0 0 0 0 -2.0342 4.9338 -1.4173 C 0 0 0 0 0 0 -2.4756 5.3109 -2.4993 O 0 0 0 0 0 0 -2.1219 5.6351 -0.2731 N 0 0 0 0 0 0 -2.7092 6.9046 -0.0222 C 0 0 0 0 0 0 -2.3580 7.5497 1.1836 C 0 0 0 0 0 0 -2.9093 8.8039 1.5103 C 0 0 0 0 0 0 -3.8229 9.4213 0.6372 C 0 0 0 0 0 0 -4.1879 8.7827 -0.5614 C 0 0 0 0 0 0 -3.6382 7.5284 -0.8911 C 0 0 0 0 0 0 -4.6127 11.2182 1.1087 Br 0 0 0 0 0 0 3.2356 -0.7091 0.7642 H 0 0 0 0 0 0 1.8640 -1.4497 1.6176 H 0 0 0 0 0 0 2.2862 -1.9820 -0.0161 H 0 0 0 0 0 0 -0.6342 3.5055 -2.1759 H 0 0 0 0 0 0 -2.0740 2.7987 -1.4693 H 0 0 0 0 0 0 -1.6446 5.1971 0.5014 H 0 0 0 0 0 0 -1.6577 7.0924 1.8672 H 0 0 0 0 0 0 -2.6340 9.2966 2.4310 H 0 0 0 0 0 0 -4.8934 9.2556 -1.2284 H 0 0 0 0 0 0 -3.9515 7.0636 -1.8139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00076257 > -30.7187 > 6.14828e-05 > 1 > ZINC00076257-53 $$$$ ZINC00076840 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.4254 0.3090 -0.2530 C 0 0 0 0 0 0 -0.0972 1.6867 -0.1900 O 0 0 0 0 0 0 1.1955 2.0540 -0.1751 C 0 0 0 0 0 0 2.1294 1.2521 -0.2135 O 0 0 0 0 0 0 1.3848 3.5270 -0.1075 C 0 0 0 0 0 0 2.6854 4.0667 -0.0846 C 0 0 0 0 0 0 2.8462 5.4614 -0.0206 C 0 0 0 0 0 0 1.7039 6.2845 0.0191 C 0 0 0 0 0 0 0.4479 5.7698 -0.0027 N 0 0 0 0 0 0 0.3022 4.4289 -0.0642 C 0 0 0 0 0 0 1.8491 7.7844 0.0880 C 0 0 0 0 0 0 2.9556 8.3246 0.1112 O 0 0 0 0 0 0 0.6679 8.4200 0.1192 N 0 0 0 0 0 0 0.3459 9.8016 0.1833 C 0 0 0 0 0 0 1.3113 10.8376 0.2296 C 0 0 0 0 0 0 0.9044 12.1848 0.2923 C 0 0 0 0 0 0 -0.4638 12.5112 0.3095 C 0 0 0 0 0 0 -1.4282 11.4882 0.2638 C 0 0 0 0 0 0 -1.0246 10.1403 0.2011 C 0 0 0 0 0 0 -0.9585 14.1613 0.3863 Cl 0 0 0 0 0 0 -0.0259 -0.1443 -1.1612 H 0 0 0 0 0 0 -0.0232 -0.2259 0.6085 H 0 0 0 0 0 0 -1.5080 0.1840 -0.2571 H 0 0 0 0 0 0 3.5550 3.4254 -0.1155 H 0 0 0 0 0 0 3.8346 5.9005 -0.0019 H 0 0 0 0 0 0 -0.7215 4.0845 -0.0785 H 0 0 0 0 0 0 -0.0876 7.7450 0.0892 H 0 0 0 0 0 0 2.3706 10.6318 0.2185 H 0 0 0 0 0 0 1.6449 12.9703 0.3274 H 0 0 0 0 0 0 -2.4784 11.7399 0.2770 H 0 0 0 0 0 0 -1.7807 9.3692 0.1667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00076840 > -26.3284 > 8.81089e-05 > 1 > ZINC00076840-54 $$$$ ZINC00076948 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.0886 -8.5253 1.5161 C 0 0 0 0 0 0 -3.3797 -8.2811 1.0116 C 0 0 0 0 0 0 -3.5441 -7.4950 -0.1448 C 0 0 0 0 0 0 -2.4217 -6.9527 -0.8010 C 0 0 0 0 0 0 -1.1209 -7.1991 -0.2993 C 0 0 0 0 0 0 -0.9637 -7.9864 0.8623 C 0 0 0 0 0 0 0.1093 -6.6238 -0.9940 C 0 0 0 0 0 0 0.2972 -5.1804 -0.8550 N 0 0 0 0 0 0 0.1010 -4.4390 0.2426 C 0 0 0 0 0 0 -0.0347 -4.9057 1.3703 O 0 0 0 0 0 0 0.1553 -2.9551 0.0248 C 0 0 0 0 0 0 -0.3788 -2.3673 -1.1477 C 0 0 0 0 0 0 -0.3397 -0.9684 -1.3330 C 0 0 0 0 0 0 0.2224 -0.1194 -0.3528 C 0 0 0 0 0 0 0.7349 -0.7297 0.8214 C 0 0 0 0 0 0 0.7033 -2.1211 1.0224 C 0 0 0 0 0 0 1.3284 0.5820 1.8050 S 0 0 0 0 0 0 0.9055 1.7700 0.6903 N 0 0 0 0 0 0 0.3418 1.2743 -0.3775 N 0 0 0 0 0 0 -2.6647 -5.9910 -2.2174 Cl 0 0 0 0 0 0 -1.9602 -9.1194 2.4098 H 0 0 0 0 0 0 -4.2437 -8.6906 1.5145 H 0 0 0 0 0 0 -4.5348 -7.3032 -0.5298 H 0 0 0 0 0 0 0.0217 -8.1653 1.2674 H 0 0 0 0 0 0 0.0615 -6.8710 -2.0548 H 0 0 0 0 0 0 1.0033 -7.1179 -0.6116 H 0 0 0 0 0 0 0.4716 -4.6671 -1.7035 H 0 0 0 0 0 0 -0.8403 -2.9815 -1.9079 H 0 0 0 0 0 0 -0.7512 -0.5317 -2.2309 H 0 0 0 0 0 0 1.0955 -2.5465 1.9356 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 M END > ZINC00076948 > -1.79506 > 0.000152109 > 1 > ZINC00076948-55 $$$$ ZINC00077451 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 3.1589 -2.7767 -0.0437 C 0 0 0 0 0 0 3.7571 -1.0638 -0.0400 S 0 0 0 0 0 0 2.3223 -0.0189 -0.0207 C 0 0 0 0 0 0 2.3957 1.3856 -0.0136 C 0 0 0 0 0 0 1.1508 2.0361 0.0017 C 0 0 0 0 0 0 -0.0042 1.3648 0.0089 N 0 0 0 0 0 0 0.0393 0.0324 0.0012 C 0 0 0 0 0 0 1.1574 -0.6865 -0.0134 N 0 0 0 0 0 0 -1.2504 -0.7017 0.0093 C 0 0 0 0 0 0 -1.2798 -2.1187 0.0018 C 0 0 0 0 0 0 -2.5051 -2.8157 0.0095 C 0 0 0 0 0 0 -3.7198 -2.1065 0.0249 C 0 0 0 0 0 0 -3.7085 -0.6998 0.0326 C 0 0 0 0 0 0 -2.4832 -0.0029 0.0248 C 0 0 0 0 0 0 -5.2185 -2.9592 0.0344 Cl 0 0 0 0 0 0 1.0000 3.3666 0.0105 N 0 0 0 0 0 0 3.6682 2.0991 -0.0217 C 0 0 0 0 0 0 4.6747 2.6712 -0.0281 N 0 0 0 0 0 0 2.5590 -2.9699 0.8457 H 0 0 0 0 0 0 2.5423 -2.9602 -0.9238 H 0 0 0 0 0 0 3.9986 -3.4707 -0.0555 H 0 0 0 0 0 0 -0.3581 -2.6820 -0.0100 H 0 0 0 0 0 0 -2.5143 -3.8959 0.0036 H 0 0 0 0 0 0 -4.6414 -0.1552 0.0444 H 0 0 0 0 0 0 -2.4954 1.0774 0.0309 H 0 0 0 0 0 0 0.0745 3.7666 0.0215 H 0 0 0 0 0 0 1.7837 4.0033 0.0066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 3 0 0 0 M END > ZINC00077451 > -90.3995 > 9.79053e-05 > 1 > ZINC00077451-56 $$$$ ZINC00077604 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.4499 3.1653 3.1315 C 0 0 0 0 0 0 -2.1332 2.6554 2.6656 C 0 0 0 0 0 0 -0.9800 2.6783 3.3299 N 0 0 0 0 0 0 -0.0649 2.0844 2.4608 C 0 0 0 0 0 0 -0.7260 1.7347 1.3123 C 0 0 0 0 0 0 -2.0462 2.0939 1.4314 O 0 0 0 0 0 0 -0.2703 1.0751 0.0491 C 0 0 0 0 0 0 0.2196 -0.1414 0.2838 F 0 0 0 0 0 0 0.6703 1.7927 -0.5635 F 0 0 0 0 0 0 -1.2768 0.9319 -0.8135 F 0 0 0 0 0 0 1.3798 1.8746 2.7484 C 0 0 0 0 0 0 2.1669 1.3468 1.9636 O 0 0 0 0 0 0 1.7578 2.3145 3.9479 N 0 0 0 0 0 0 3.0911 2.1878 4.3624 N 0 0 0 0 0 0 3.4668 2.6600 5.5530 C 0 0 0 0 0 0 2.6700 3.1825 6.3325 O 0 0 0 0 0 0 4.9068 2.4469 5.9227 C 0 0 0 0 0 0 5.9256 2.4544 4.9396 C 0 0 0 0 0 0 7.2724 2.2665 5.3086 C 0 0 0 0 0 0 7.6139 2.0793 6.6614 C 0 0 0 0 0 0 6.6092 2.0868 7.6472 C 0 0 0 0 0 0 5.2624 2.2748 7.2789 C 0 0 0 0 0 0 -4.1556 2.3401 3.2219 H 0 0 0 0 0 0 -3.3451 3.6487 4.1027 H 0 0 0 0 0 0 -3.8411 3.8892 2.4172 H 0 0 0 0 0 0 1.1605 2.7581 4.6367 H 0 0 0 0 0 0 3.6609 1.7057 3.6801 H 0 0 0 0 0 0 5.6884 2.6136 3.8976 H 0 0 0 0 0 0 8.0460 2.2717 4.5540 H 0 0 0 0 0 0 8.6472 1.9376 6.9442 H 0 0 0 0 0 0 6.8704 1.9522 8.6871 H 0 0 0 0 0 0 4.4959 2.2867 8.0418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC00077604 > -20.811 > 0.00016119 > 1 > ZINC00077604-57 $$$$ ZINC00077876 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.2530 1.4075 0.0377 C 0 0 0 0 0 0 -0.0287 0.0130 0.1632 O 0 0 0 0 0 0 0.3363 -0.4928 1.3535 C 0 0 0 0 0 0 0.4839 0.2031 2.3555 O 0 0 0 0 0 0 0.5359 -1.9716 1.3151 C 0 0 0 0 0 0 -0.0849 -2.7308 0.3007 C 0 0 0 0 0 0 0.0133 -4.0685 0.1911 N 0 0 0 0 0 0 0.7475 -4.7341 1.1033 C 0 0 0 0 0 0 1.4117 -4.0817 2.1481 C 0 0 0 0 0 0 1.3216 -2.6750 2.2709 C 0 0 0 0 0 0 2.0833 -1.9804 3.4045 C 0 0 0 0 0 0 2.8868 -2.8451 4.0273 F 0 0 0 0 0 0 2.8617 -1.0039 2.9358 F 0 0 0 0 0 0 1.2384 -1.5038 4.3183 F 0 0 0 0 0 0 0.8538 -6.1049 1.0013 O 0 0 0 0 0 0 0.1324 -6.7955 0.0584 C 0 0 0 0 0 0 -1.1745 -7.2378 0.3489 C 0 0 0 0 0 0 -1.9055 -7.9649 -0.6103 C 0 0 0 0 0 0 -1.3290 -8.2570 -1.8622 C 0 0 0 0 0 0 -0.0198 -7.8247 -2.1518 C 0 0 0 0 0 0 0.7101 -7.0977 -1.1915 C 0 0 0 0 0 0 -2.0238 -8.9473 -2.7750 N 0 0 0 0 0 0 0.6498 1.9694 0.2807 H 0 0 0 0 0 0 -0.5390 1.6476 -0.9861 H 0 0 0 0 0 0 -1.0549 1.7333 0.7016 H 0 0 0 0 0 0 -0.7040 -2.2682 -0.4541 H 0 0 0 0 0 0 1.9901 -4.6689 2.8460 H 0 0 0 0 0 0 -1.6175 -7.0140 1.3075 H 0 0 0 0 0 0 -2.9064 -8.2937 -0.3734 H 0 0 0 0 0 0 0.4360 -8.0449 -3.1056 H 0 0 0 0 0 0 1.7127 -6.7657 -1.4146 H 0 0 0 0 0 0 -1.6848 -9.0333 -3.7220 H 0 0 0 0 0 0 -3.0073 -9.1317 -2.6411 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC00077876 > -44.2521 > 0.000100198 > 1 > ZINC00077876-58 $$$$ ZINC00078390 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.2109 2.1973 -0.5597 C 0 0 0 0 0 0 0.0256 1.3683 -0.3874 C 0 0 0 0 0 0 1.2065 1.8584 -0.4450 N 0 0 0 0 0 0 2.1373 0.8831 -0.2525 N 0 0 0 0 0 0 1.5054 -0.4324 -0.0519 C 0 0 2 0 0 0 0.0107 -0.0973 -0.1329 C 0 0 0 0 0 0 1.8553 -1.0904 1.2950 C 0 0 0 0 0 0 2.0969 -0.3023 2.4463 C 0 0 0 0 0 0 2.3988 -0.9077 3.6821 C 0 0 0 0 0 0 2.4520 -2.3096 3.7863 C 0 0 0 0 0 0 2.1978 -3.1053 2.6545 C 0 0 0 0 0 0 1.8965 -2.4999 1.4183 C 0 0 0 0 0 0 2.8175 -3.0501 5.3001 Cl 0 0 0 0 0 0 1.8159 -1.2934 -1.1332 O 0 0 0 0 0 0 3.4781 1.0918 -0.3026 C 0 0 0 0 0 0 4.2736 0.1561 -0.4042 O 0 0 0 0 0 0 4.0047 2.5052 -0.3129 C 0 0 0 0 0 0 3.5451 3.4731 0.6115 C 0 0 0 0 0 0 4.0771 4.7779 0.6073 C 0 0 0 0 0 0 5.0872 5.1226 -0.3118 C 0 0 0 0 0 0 5.5676 4.1608 -1.2190 C 0 0 0 0 0 0 5.0343 2.8569 -1.2138 C 0 0 0 0 0 0 5.6103 6.3813 -0.3261 O 0 0 0 0 0 0 -1.8377 2.1461 0.3304 H 0 0 0 0 0 0 -0.9637 3.2447 -0.7377 H 0 0 0 0 0 0 -1.7961 1.8429 -1.4083 H 0 0 0 0 0 0 -0.5121 -0.3139 0.7991 H 0 0 0 0 0 0 -0.4998 -0.6280 -0.9374 H 0 0 0 0 0 0 2.0523 0.7756 2.3909 H 0 0 0 0 0 0 2.5893 -0.2983 4.5535 H 0 0 0 0 0 0 2.2332 -4.1819 2.7361 H 0 0 0 0 0 0 1.6965 -3.1293 0.5628 H 0 0 0 0 0 0 2.7639 -1.2957 -1.2022 H 0 0 0 0 0 0 2.7783 3.2169 1.3276 H 0 0 0 0 0 0 3.7049 5.5029 1.3157 H 0 0 0 0 0 0 6.3498 4.4213 -1.9172 H 0 0 0 0 0 0 5.4177 2.1210 -1.9065 H 0 0 0 0 0 0 5.2348 6.9564 0.3216 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 14 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 32 1 0 0 0 14 33 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC00078390 > 5_S_14_4_7_6 > 12.4973 > 6.35924e-05 > 1 > 5_S_14_4_7_6 > 5_S_14_4_7_6 > ZINC00078390-59 $$$$ ZINC00078701 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 2.3438 1.1483 2.6006 C 0 0 0 0 0 0 3.0650 1.0777 1.2657 C 0 0 0 0 0 0 4.3742 0.5530 1.2209 C 0 0 0 0 0 0 5.0734 0.4810 0.0011 C 0 0 0 0 0 0 4.4686 0.9339 -1.1848 C 0 0 0 0 0 0 3.1627 1.4563 -1.1517 C 0 0 0 0 0 0 2.4515 1.5298 0.0683 C 0 0 0 0 0 0 1.1315 2.0630 0.0656 N 0 0 0 0 0 0 0.0154 1.3192 0.1142 C 0 0 0 0 0 0 -0.0478 0.0968 0.2482 O 0 0 0 0 0 0 -1.2293 2.1956 0.0472 C 0 0 2 0 0 0 -1.8458 2.0564 0.9353 H 0 0 0 0 0 0 -2.0228 2.0564 -1.2687 C 0 0 1 0 0 0 -2.2280 1.0415 -1.6125 H 0 0 0 0 0 0 -3.2214 2.9748 -1.2104 C 0 0 0 0 0 0 -2.7369 4.2106 -1.3081 C 0 0 0 0 0 0 -1.2367 4.0601 -1.4544 C 0 0 1 0 0 0 -0.6550 3.6133 -0.0880 C 0 0 2 0 0 0 -0.9398 4.2750 0.7299 H 0 0 0 0 0 0 0.8510 3.3673 -0.0764 C 0 0 0 0 0 0 1.6657 4.2884 -0.1504 O 0 0 0 0 0 0 -1.1439 2.7988 -2.1129 O 0 0 0 0 0 0 -0.5069 5.2020 -2.1997 C 0 0 0 0 0 0 -1.3027 5.7282 -3.2449 O 0 0 0 0 0 0 5.3262 0.8485 -2.6788 Cl 0 0 0 0 0 0 1.5258 0.4278 2.6273 H 0 0 0 0 0 0 3.0168 0.9210 3.4277 H 0 0 0 0 0 0 1.9386 2.1461 2.7687 H 0 0 0 0 0 0 4.8531 0.2018 2.1233 H 0 0 0 0 0 0 6.0754 0.0790 -0.0268 H 0 0 0 0 0 0 2.7114 1.7991 -2.0715 H 0 0 0 0 0 0 -4.2492 2.6597 -1.1031 H 0 0 0 0 0 0 -3.2712 5.1497 -1.3225 H 0 0 0 0 0 0 -0.2804 6.0152 -1.5086 H 0 0 0 0 0 0 0.4441 4.8522 -2.6042 H 0 0 0 0 0 0 -0.7612 6.2728 -3.7959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00078701 > 11_S_9_13_18_12 > 13_R_22_11_15_14 > 17_S_22_23_18_16 > 18_R_20_17_11_19 > 55.4255 > 0.00017056 > 1 > 11_S_9_13_18_12 > 13_R_22_11_15_14 > 17_S_22_23_18_16 > 18_R_20_17_11_19 > 11_S_9_13_18_12 > 13_R_22_11_15_14 > 17_S_22_23_18_16 > 18_R_20_17_11_19 > ZINC00078701-60 $$$$ ZINC00081753 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.4304 -1.7911 0.2034 C 0 0 0 0 0 0 1.2635 -0.3136 -0.0900 C 0 0 0 0 0 0 -0.0154 0.2836 -0.0515 C 0 0 0 0 0 0 -0.1532 1.6576 -0.3290 C 0 0 0 0 0 0 0.9726 2.4439 -0.6431 C 0 0 0 0 0 0 2.2488 1.8466 -0.6805 C 0 0 0 0 0 0 2.3935 0.4724 -0.4044 C 0 0 0 0 0 0 3.6227 -0.0924 -0.4390 F 0 0 0 0 0 0 -1.7750 2.4137 -0.2414 S 0 0 0 0 0 0 -1.7369 3.7485 -0.8565 O 0 0 0 0 0 0 -2.7951 1.4211 -0.6065 O 0 0 0 0 0 0 -1.9886 2.6729 1.4411 N 0 0 0 0 0 0 -1.1120 3.2005 2.3068 C 0 0 0 0 0 0 -0.3676 4.3639 2.0207 C 0 0 0 0 0 0 0.5463 4.8615 2.9696 C 0 0 0 0 0 0 0.7103 4.2036 4.2044 C 0 0 0 0 0 0 -0.0394 3.0465 4.4949 C 0 0 0 0 0 0 -0.9503 2.5461 3.5436 C 0 0 0 0 0 0 -1.6794 1.4180 3.7979 O 0 0 0 0 0 0 1.4695 6.2749 2.6195 Cl 0 0 0 0 0 0 1.8758 -2.2963 -0.6543 H 0 0 0 0 0 0 2.0891 -1.9327 1.0607 H 0 0 0 0 0 0 0.4752 -2.2688 0.4225 H 0 0 0 0 0 0 -0.8955 -0.2956 0.1886 H 0 0 0 0 0 0 0.8509 3.4972 -0.8511 H 0 0 0 0 0 0 3.1197 2.4387 -0.9202 H 0 0 0 0 0 0 -2.4918 1.9138 1.8806 H 0 0 0 0 0 0 -0.4953 4.8833 1.0821 H 0 0 0 0 0 0 1.4125 4.5909 4.9285 H 0 0 0 0 0 0 0.0968 2.5528 5.4455 H 0 0 0 0 0 0 -1.5589 1.0767 4.6713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 M END > ZINC00081753 > -32.3917 > 7.14449e-05 > 1 > ZINC00081753-61 $$$$ ZINC00081771 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.2897 -1.1693 -0.1029 C 0 0 0 0 0 0 0.7611 0.2354 0.2161 C 0 0 0 0 0 0 2.1154 0.5938 0.0399 C 0 0 0 0 0 0 2.5368 1.9035 0.3418 C 0 0 0 0 0 0 1.6206 2.8602 0.8216 C 0 0 0 0 0 0 0.2688 2.5012 0.9965 C 0 0 0 0 0 0 -0.1595 1.1934 0.6937 C 0 0 0 0 0 0 -1.4594 0.8580 0.8628 F 0 0 0 0 0 0 4.2543 2.3503 0.0909 S 0 0 0 0 0 0 4.5036 3.7034 0.6085 O 0 0 0 0 0 0 5.1083 1.2130 0.4592 O 0 0 0 0 0 0 4.3984 2.4600 -1.6237 N 0 0 0 0 0 0 3.6340 3.1217 -2.5098 C 0 0 0 0 0 0 3.5819 2.6602 -3.8424 C 0 0 0 0 0 0 2.7871 3.3269 -4.7953 C 0 0 0 0 0 0 2.0454 4.4631 -4.4239 C 0 0 0 0 0 0 2.1019 4.9361 -3.1003 C 0 0 0 0 0 0 2.8956 4.2703 -2.1464 C 0 0 0 0 0 0 0.9054 5.4158 -5.7899 Br 0 0 0 0 0 0 -0.4582 -1.1441 -0.8959 H 0 0 0 0 0 0 1.1123 -1.8069 -0.4274 H 0 0 0 0 0 0 -0.1655 -1.6223 0.7785 H 0 0 0 0 0 0 2.8398 -0.1212 -0.3223 H 0 0 0 0 0 0 1.9586 3.8598 1.0533 H 0 0 0 0 0 0 -0.4438 3.2251 1.3637 H 0 0 0 0 0 0 5.0469 1.7860 -1.9961 H 0 0 0 0 0 0 4.1439 1.7893 -4.1471 H 0 0 0 0 0 0 2.7445 2.9700 -5.8137 H 0 0 0 0 0 0 1.5400 5.8148 -2.8204 H 0 0 0 0 0 0 2.9392 4.6648 -1.1422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00081771 > -15.5058 > 8.86749e-05 > 1 > ZINC00081771-62 $$$$ ZINC00082730 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.4040 -6.8322 0.3416 C 0 0 0 0 0 0 -1.3329 -5.7501 0.8990 C 0 0 0 0 0 0 -0.8097 -4.4735 0.5728 O 0 0 0 0 0 0 -1.4676 -3.3706 0.9668 C 0 0 0 0 0 0 -2.5242 -3.3886 1.5951 O 0 0 0 0 0 0 -0.7849 -2.1359 0.5333 C 0 0 0 0 0 0 0.2858 -2.0530 -0.3927 C 0 0 0 0 0 0 0.6259 -0.7970 -0.6190 N 0 0 0 0 0 0 -0.2196 -0.0560 0.1422 N 0 0 0 0 0 0 -1.0634 -0.8503 0.9158 C 0 0 0 0 0 0 -2.0542 -0.3082 1.9152 C 0 0 0 0 0 0 -3.2597 -0.1584 1.3666 F 0 0 0 0 0 0 -2.1836 -1.1012 2.9775 F 0 0 0 0 0 0 -1.6906 0.8747 2.4091 F 0 0 0 0 0 0 -0.1354 1.3526 0.0645 C 0 0 0 0 0 0 -1.2849 2.1235 -0.2115 C 0 0 0 0 0 0 -1.1927 3.5266 -0.2928 C 0 0 0 0 0 0 0.0504 4.1635 -0.1086 C 0 0 0 0 0 0 1.2023 3.3960 0.1535 C 0 0 0 0 0 0 1.1097 1.9931 0.2353 C 0 0 0 0 0 0 0.1375 5.4969 -0.1865 N 0 0 0 0 0 0 -0.3192 -6.7558 -0.7427 H 0 0 0 0 0 0 0.5970 -6.7457 0.7647 H 0 0 0 0 0 0 -0.7822 -7.8267 0.5781 H 0 0 0 0 0 0 -1.4195 -5.8493 1.9821 H 0 0 0 0 0 0 -2.3336 -5.8592 0.4780 H 0 0 0 0 0 0 0.8007 -2.8459 -0.9165 H 0 0 0 0 0 0 -2.2393 1.6434 -0.3674 H 0 0 0 0 0 0 -2.0819 4.1036 -0.4998 H 0 0 0 0 0 0 2.1627 3.8704 0.2914 H 0 0 0 0 0 0 1.9942 1.4036 0.4277 H 0 0 0 0 0 0 1.0335 5.9622 -0.1732 H 0 0 0 0 0 0 -0.6481 6.0556 -0.4864 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00082730 > -14.2949 > 9.96172e-05 > 1 > ZINC00082730-63 $$$$ ZINC00083181 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.2639 4.8177 -5.7172 C 0 0 0 0 0 0 -3.9197 4.6217 -4.2550 C 0 0 0 0 0 0 -4.3676 3.4704 -3.5722 C 0 0 0 0 0 0 -4.0524 3.2897 -2.2106 C 0 0 0 0 0 0 -3.2940 4.2659 -1.5350 C 0 0 0 0 0 0 -2.8433 5.4170 -2.2105 C 0 0 0 0 0 0 -3.1594 5.5953 -3.5721 C 0 0 0 0 0 0 -2.8539 4.0162 0.1825 S 0 0 0 0 0 0 -3.8370 3.0981 0.7797 O 0 0 0 0 0 0 -2.6009 5.3335 0.7882 O 0 0 0 0 0 0 -1.2929 3.1525 0.0748 C 0 0 0 0 0 0 -1.2726 1.7444 0.0293 C 0 0 0 0 0 0 -0.0394 1.0720 -0.0850 C 0 0 0 0 0 0 1.1623 1.8048 -0.1585 C 0 0 0 0 0 0 1.1341 3.2199 -0.1161 C 0 0 0 0 0 0 -0.0976 3.8935 0.0004 C 0 0 0 0 0 0 2.2741 3.9249 -0.1903 N 0 0 0 0 0 0 2.6624 0.9564 -0.2958 Cl 0 0 0 0 0 0 -5.2053 5.3594 -5.8127 H 0 0 0 0 0 0 -3.4870 5.3872 -6.2283 H 0 0 0 0 0 0 -4.3664 3.8590 -6.2266 H 0 0 0 0 0 0 -4.9559 2.7242 -4.0873 H 0 0 0 0 0 0 -4.3938 2.4127 -1.6794 H 0 0 0 0 0 0 -2.2639 6.1586 -1.6793 H 0 0 0 0 0 0 -2.8186 6.4823 -4.0872 H 0 0 0 0 0 0 -2.1989 1.1906 0.0886 H 0 0 0 0 0 0 -0.0113 -0.0073 -0.1154 H 0 0 0 0 0 0 -0.1433 4.9724 0.0337 H 0 0 0 0 0 0 3.1498 3.4195 -0.1341 H 0 0 0 0 0 0 2.3085 4.8887 0.1089 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC00083181 > 14.7635 > 0.000130942 > 1 > ZINC00083181-64 $$$$ ZINC00083610 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -10.3221 -1.2539 0.8989 C 0 0 0 0 0 0 -9.0750 -0.6094 0.7082 O 0 0 0 0 0 0 -9.0526 0.7028 0.4109 C 0 0 0 0 0 0 -10.0693 1.3888 0.2937 O 0 0 0 0 0 0 -7.6706 1.2395 0.2388 C 0 0 0 0 0 0 -7.4932 2.6043 -0.0793 C 0 0 0 0 0 0 -6.2037 3.1450 -0.2497 C 0 0 0 0 0 0 -5.0594 2.3241 -0.1085 C 0 0 0 0 0 0 -5.2344 0.9626 0.2166 C 0 0 0 0 0 0 -6.5245 0.4232 0.3863 C 0 0 0 0 0 0 -3.7232 2.7882 -0.2516 N 0 0 0 0 0 0 -3.2556 3.9518 -0.7328 C 0 0 0 0 0 0 -3.9441 4.8735 -1.1648 O 0 0 0 0 0 0 -1.7856 4.0680 -0.7253 C 0 0 0 0 0 0 -0.9746 5.0957 -1.1347 C 0 0 0 0 0 0 0.3682 4.6810 -0.9051 C 0 0 0 0 0 0 0.2571 3.4315 -0.3738 C 0 0 0 0 0 0 -1.0324 3.0284 -0.2510 O 0 0 0 0 0 0 1.8116 2.2712 0.1827 Br 0 0 0 0 0 0 -10.9339 -1.1904 -0.0020 H 0 0 0 0 0 0 -10.1651 -2.3071 1.1310 H 0 0 0 0 0 0 -10.8714 -0.8005 1.7250 H 0 0 0 0 0 0 -8.3528 3.2501 -0.1939 H 0 0 0 0 0 0 -6.1251 4.1960 -0.4832 H 0 0 0 0 0 0 -4.3793 0.3132 0.3359 H 0 0 0 0 0 0 -6.6211 -0.6247 0.6313 H 0 0 0 0 0 0 -2.9962 2.1449 0.0202 H 0 0 0 0 0 0 -1.3224 6.0314 -1.5495 H 0 0 0 0 0 0 1.2852 5.2175 -1.0997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 M END > ZINC00083610 > 3.13902 > 6.56886e-05 > 1 > ZINC00083610-65 $$$$ ZINC00083926 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.0199 1.8104 -6.3141 C 0 0 0 0 0 0 -0.9249 1.5084 -7.3471 C 0 0 0 0 0 0 -2.3049 1.6969 -7.1460 C 0 0 0 0 0 0 -2.7926 2.1867 -5.9173 C 0 0 0 0 0 0 -1.8839 2.4941 -4.8695 C 0 0 0 0 0 0 -0.4976 2.3018 -5.0842 C 0 0 0 0 0 0 -2.3502 3.0418 -3.5499 C 0 0 0 0 0 0 -3.1200 3.9990 -3.4956 O 0 0 0 0 0 0 -1.8234 2.4119 -2.4864 N 0 0 0 0 0 0 -2.0349 2.6149 -1.1573 C 0 0 0 0 0 0 -1.2544 2.0962 -0.1302 C 0 0 0 0 0 0 -1.7801 2.4363 1.1592 C 0 0 0 0 0 0 -2.8858 3.2005 1.1061 C 0 0 0 0 0 0 -3.3905 3.5485 -0.5086 S 0 0 0 0 0 0 -3.4764 3.5595 2.4076 C 0 0 0 0 0 0 -2.6253 2.7164 3.3898 C 0 0 0 0 0 0 -1.4283 2.1393 2.5799 C 0 0 0 0 0 0 -0.0394 1.2515 -0.3637 C 0 0 0 0 0 0 0.1458 0.6030 -1.3895 O 0 0 0 0 0 0 0.8935 1.3109 0.5780 N 0 0 0 0 0 0 -4.5070 2.3463 -5.7411 Cl 0 0 0 0 0 0 1.0411 1.6702 -6.4662 H 0 0 0 0 0 0 -0.5631 1.1324 -8.2931 H 0 0 0 0 0 0 -3.0004 1.4601 -7.9378 H 0 0 0 0 0 0 0.2121 2.5439 -4.3055 H 0 0 0 0 0 0 -1.1672 1.6727 -2.7041 H 0 0 0 0 0 0 -3.3647 4.6283 2.5935 H 0 0 0 0 0 0 -4.5362 3.3060 2.4540 H 0 0 0 0 0 0 -2.3094 3.2840 4.2656 H 0 0 0 0 0 0 -3.2347 1.8864 3.7502 H 0 0 0 0 0 0 -1.3051 1.0700 2.7570 H 0 0 0 0 0 0 -0.5034 2.6413 2.8643 H 0 0 0 0 0 0 1.7412 0.7849 0.4426 H 0 0 0 0 0 0 0.7505 1.9024 1.3785 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00083926 > 18.8584 > 7.82836e-05 > 1 > ZINC00083926-66 $$$$ ZINC00084073 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.5211 -1.4993 -4.2961 C 0 0 0 0 0 0 4.0188 -0.1351 -3.8248 C 0 0 0 0 0 0 4.4370 0.0679 -2.4834 C 0 0 0 0 0 0 4.8903 1.3431 -2.0812 C 0 0 0 0 0 0 4.9205 2.4128 -2.9909 C 0 0 0 0 0 0 4.5104 2.2171 -4.3226 C 0 0 0 0 0 0 4.0654 0.9443 -4.7436 C 0 0 0 0 0 0 3.5842 0.7166 -6.3922 Cl 0 0 0 0 0 0 4.5531 3.2689 -5.1945 O 0 0 0 0 0 0 5.4660 3.9680 -2.4721 Cl 0 0 0 0 0 0 4.4202 -0.9530 -1.6042 N 0 0 0 0 0 0 4.0917 -0.9331 0.0882 S 0 0 0 0 0 0 5.2401 -0.2620 0.7139 O 0 0 0 0 0 0 3.7396 -2.3232 0.4077 O 0 0 0 0 0 0 2.6301 0.0954 0.2168 C 0 0 0 0 0 0 1.3798 -0.4331 -0.1586 C 0 0 0 0 0 0 0.2298 0.3789 -0.0863 C 0 0 0 0 0 0 0.3368 1.7124 0.3593 C 0 0 0 0 0 0 1.5906 2.2366 0.7357 C 0 0 0 0 0 0 2.7419 1.4265 0.6653 C 0 0 0 0 0 0 2.6653 -1.3925 -4.9630 H 0 0 0 0 0 0 4.3115 -2.0164 -4.8407 H 0 0 0 0 0 0 3.1900 -2.1407 -3.4807 H 0 0 0 0 0 0 5.2351 1.5163 -1.0726 H 0 0 0 0 0 0 4.8880 4.0518 -4.7805 H 0 0 0 0 0 0 4.3363 -1.8786 -1.9909 H 0 0 0 0 0 0 1.3134 -1.4570 -0.4971 H 0 0 0 0 0 0 -0.7333 -0.0206 -0.3707 H 0 0 0 0 0 0 -0.5458 2.3343 0.4155 H 0 0 0 0 0 0 1.6690 3.2583 1.0797 H 0 0 0 0 0 0 3.7075 1.8173 0.9525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00084073 > -4.02822 > 5.22078e-05 > 1 > ZINC00084073-67 $$$$ ZINC00084670 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 2.4372 -0.6004 6.3078 C 0 0 0 0 0 0 3.1024 -1.2687 5.2542 C 0 0 0 0 0 0 2.7172 -1.0400 3.9164 C 0 0 0 0 0 0 1.6670 -0.1399 3.6729 C 0 0 0 0 0 0 0.9836 0.5424 4.7048 C 0 0 0 0 0 0 1.3824 0.3014 6.0364 C 0 0 0 0 0 0 0.0101 1.3506 4.1568 N 0 0 0 0 0 0 0.1413 1.1290 2.8436 C 0 0 0 0 0 0 1.1168 0.2441 2.4663 O 0 0 0 0 0 0 -0.8306 1.8734 1.5760 S 0 0 0 0 0 0 -0.0347 1.1699 0.1070 C 0 0 0 0 0 0 -0.6820 1.6831 -1.1606 C 0 0 0 0 0 0 -0.2718 2.7600 -1.8587 C 0 0 0 0 0 0 -0.9816 3.1355 -3.0767 C 0 0 0 0 0 0 -0.6820 4.0981 -3.7771 O 0 0 0 0 0 0 -2.0170 2.3310 -3.4051 N 0 0 0 0 0 0 -2.5171 2.5792 -4.2441 H 0 0 0 0 0 0 -2.4662 1.2311 -2.7390 C 0 0 0 0 0 0 -3.7501 0.3254 -3.2528 S 0 0 0 0 0 0 -1.7673 0.9342 -1.6155 N 0 0 0 0 0 0 -2.0719 0.1408 -1.0671 H 0 0 0 0 0 0 2.7378 -0.7809 7.3316 H 0 0 0 0 0 0 3.9081 -1.9567 5.4762 H 0 0 0 0 0 0 3.2116 -1.5400 3.0973 H 0 0 0 0 0 0 0.8723 0.8130 6.8388 H 0 0 0 0 0 0 -0.1042 0.0817 0.1472 H 0 0 0 0 0 0 1.0265 1.4234 0.1047 H 0 0 0 0 0 0 0.5687 3.3517 -1.5276 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 M END > ZINC00084670 > -29.9928 > 8.00494e-05 > 1 > ZINC00084670-68 $$$$ ZINC00086825 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.2057 2.4440 -1.8806 C 0 0 0 0 0 0 0.4261 2.3291 -0.4526 N 0 0 0 0 0 0 0.4489 1.2268 0.3125 C 0 0 0 0 0 0 0.6778 1.4477 1.6051 N 0 0 0 0 0 0 0.8189 2.8166 1.7029 N 0 0 0 0 0 0 0.6626 3.2896 0.4614 C 0 0 0 0 0 0 0.7435 4.9929 0.0117 S 0 0 0 0 0 0 1.2165 5.6954 1.6321 C 0 0 0 0 0 0 1.4124 7.2118 1.6415 C 0 0 0 0 0 0 1.9119 7.7407 2.6307 O 0 0 0 0 0 0 1.0210 7.8753 0.5391 N 0 0 0 0 0 0 1.0699 9.2641 0.2419 C 0 0 0 0 0 0 0.9047 9.6395 -1.1091 C 0 0 0 0 0 0 0.9269 10.9976 -1.4817 C 0 0 0 0 0 0 1.1075 11.9935 -0.5052 C 0 0 0 0 0 0 1.2625 11.6314 0.8449 C 0 0 0 0 0 0 1.2408 10.2741 1.2207 C 0 0 0 0 0 0 1.1373 13.9393 -1.0417 Br 0 0 0 0 0 0 -0.6731 3.0620 -2.0674 H 0 0 0 0 0 0 1.0745 2.9070 -2.3496 H 0 0 0 0 0 0 0.0475 1.4584 -2.3191 H 0 0 0 0 0 0 0.2939 0.2332 -0.0829 H 0 0 0 0 0 0 0.4526 5.4483 2.3701 H 0 0 0 0 0 0 2.1445 5.2297 1.9665 H 0 0 0 0 0 0 0.6913 7.2676 -0.1970 H 0 0 0 0 0 0 0.7653 8.8898 -1.8742 H 0 0 0 0 0 0 0.8055 11.2803 -2.5169 H 0 0 0 0 0 0 1.3960 12.3975 1.5942 H 0 0 0 0 0 0 1.3512 10.0359 2.2679 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC00086825 > -14.8225 > 0.000120932 > 1 > ZINC00086825-69 $$$$ ZINC00087067 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -10.2813 -2.6182 0.9775 C 0 0 0 0 0 0 -10.4843 -1.1198 0.7366 C 0 0 0 0 0 0 -9.2215 -0.4998 0.5669 O 0 0 0 0 0 0 -9.1613 0.8271 0.3407 C 0 0 0 0 0 0 -10.1567 1.5499 0.2717 O 0 0 0 0 0 0 -7.7646 1.3288 0.1831 C 0 0 0 0 0 0 -7.5462 2.7025 -0.0624 C 0 0 0 0 0 0 -6.2415 3.2106 -0.2170 C 0 0 0 0 0 0 -5.1231 2.3473 -0.1326 C 0 0 0 0 0 0 -5.3389 0.9764 0.1201 C 0 0 0 0 0 0 -6.6442 0.4697 0.2740 C 0 0 0 0 0 0 -3.7739 2.7760 -0.2645 N 0 0 0 0 0 0 -3.2733 3.9488 -0.6863 C 0 0 0 0 0 0 -3.9355 4.9144 -1.0597 O 0 0 0 0 0 0 -1.8003 4.0175 -0.6883 C 0 0 0 0 0 0 -0.9602 5.0399 -1.0496 C 0 0 0 0 0 0 0.3705 4.5707 -0.8575 C 0 0 0 0 0 0 0.2239 3.2979 -0.3943 C 0 0 0 0 0 0 -1.0769 2.9299 -0.2798 O 0 0 0 0 0 0 1.7449 2.0598 0.0809 Br 0 0 0 0 0 0 -11.2385 -3.1220 1.1117 H 0 0 0 0 0 0 -9.7727 -3.0854 0.1339 H 0 0 0 0 0 0 -9.6825 -2.7938 1.8715 H 0 0 0 0 0 0 -11.0075 -0.6698 1.5817 H 0 0 0 0 0 0 -11.0974 -0.9608 -0.1519 H 0 0 0 0 0 0 -8.3856 3.3805 -0.1327 H 0 0 0 0 0 0 -6.1312 4.2698 -0.3940 H 0 0 0 0 0 0 -4.5041 0.2946 0.1949 H 0 0 0 0 0 0 -6.7725 -0.5864 0.4629 H 0 0 0 0 0 0 -3.0657 2.0959 -0.0362 H 0 0 0 0 0 0 -1.2812 6.0076 -1.4086 H 0 0 0 0 0 0 1.3027 5.0875 -1.0323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 M END > ZINC00087067 > 4.21435 > 8.69103e-05 > 1 > ZINC00087067-70 $$$$ ZINC00088521 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -4.4613 -0.7507 -0.8259 C 0 0 0 0 0 0 -5.7319 -1.3202 -1.0692 C 0 0 0 0 0 0 -5.9897 -2.5913 -0.5321 C 0 0 0 0 0 0 -5.0421 -3.2718 0.2062 C 0 0 0 0 0 0 -3.7730 -2.7263 0.4624 C 0 0 0 0 0 0 -3.4814 -1.4360 -0.0581 C 0 0 0 0 0 0 -2.2305 -0.7837 0.1169 N 0 0 0 0 0 0 -1.2448 -1.0437 0.9942 C 0 0 0 0 0 0 -1.2728 -1.9210 1.8527 O 0 0 0 0 0 0 -0.0646 -0.1223 0.8738 C 0 0 0 0 0 0 -0.2733 1.2762 0.9320 C 0 0 0 0 0 0 0.8136 2.1681 0.8489 C 0 0 0 0 0 0 2.1214 1.6702 0.7093 C 0 0 0 0 0 0 2.3405 0.2821 0.6523 C 0 0 0 0 0 0 1.2590 -0.6183 0.7345 C 0 0 0 0 0 0 1.6053 -2.3093 0.6138 Cl 0 0 0 0 0 0 3.4523 2.7617 0.6049 Cl 0 0 0 0 0 0 -5.6144 -4.5623 0.6104 C 0 0 0 0 0 0 -5.0687 -5.4405 1.2728 O 0 0 0 0 0 0 -6.8774 -4.6081 0.1055 O 0 0 0 0 0 0 -7.2258 -3.4330 -0.6266 C 0 0 0 0 0 0 -4.2478 0.2269 -1.2333 H 0 0 0 0 0 0 -6.4779 -0.7964 -1.6491 H 0 0 0 0 0 0 -3.0631 -3.3050 1.0361 H 0 0 0 0 0 0 -2.0540 0.0010 -0.4879 H 0 0 0 0 0 0 -1.2699 1.6730 1.0644 H 0 0 0 0 0 0 0.6486 3.2350 0.9009 H 0 0 0 0 0 0 3.3456 -0.0972 0.5411 H 0 0 0 0 0 0 -8.0785 -2.9286 -0.1717 H 0 0 0 0 0 0 -7.4569 -3.6743 -1.6644 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 29 1 0 0 0 21 30 1 0 0 0 M END > ZINC00088521 > 29.002 > 0.000120754 > 1 > ZINC00088521-71 $$$$ ZINC00089776 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.1549 -3.4166 2.5271 C 0 0 0 0 0 0 3.2879 -3.3097 1.0421 C 0 0 0 0 0 0 3.1030 -4.3409 0.2289 N 0 0 0 0 0 0 3.3084 -3.8301 -1.0468 C 0 0 0 0 0 0 3.6095 -2.4906 -0.9665 C 0 0 0 0 0 0 3.6128 -2.1667 0.4011 N 0 0 0 0 0 0 3.8970 -0.8809 1.0370 C 0 0 0 0 0 0 2.6195 -0.0682 1.2478 C 0 0 0 0 0 0 2.0725 -0.0973 2.3471 O 0 0 0 0 0 0 2.1677 0.6255 0.1909 N 0 0 0 0 0 0 0.9984 1.4208 0.0698 C 0 0 0 0 0 0 0.2846 1.9634 1.1664 C 0 0 0 0 0 0 -0.8593 2.7546 0.9411 C 0 0 0 0 0 0 -1.2926 3.0146 -0.3722 C 0 0 0 0 0 0 -0.5809 2.4867 -1.4645 C 0 0 0 0 0 0 0.5614 1.6960 -1.2423 C 0 0 0 0 0 0 1.2472 1.1897 -2.2954 F 0 0 0 0 0 0 -2.3910 3.7760 -0.5837 F 0 0 0 0 0 0 3.8582 -1.6062 -2.0692 N 0 3 0 0 0 0 3.9242 -0.3994 -1.8579 O 0 0 0 0 0 0 3.9751 -2.1019 -3.1831 O 0 5 0 0 0 0 2.4038 -2.7175 2.8947 H 0 0 0 0 0 0 2.8448 -4.4244 2.8049 H 0 0 0 0 0 0 4.1080 -3.2068 3.0116 H 0 0 0 0 0 0 3.2124 -4.4550 -1.9233 H 0 0 0 0 0 0 4.6313 -0.3204 0.4607 H 0 0 0 0 0 0 4.3680 -1.0549 2.0045 H 0 0 0 0 0 0 2.6845 0.5062 -0.6749 H 0 0 0 0 0 0 0.5969 1.7933 2.1857 H 0 0 0 0 0 0 -1.4063 3.1666 1.7767 H 0 0 0 0 0 0 -0.9105 2.6887 -2.4722 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00089776 > -15.2022 > 0.000161266 > 1 > ZINC00089776-72 $$$$ ZINC00089776 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.8165 -2.8729 2.8417 C 0 0 0 0 0 0 3.6615 -3.2511 1.4001 C 0 0 0 0 0 0 3.3725 -4.5077 -0.4213 C 0 0 0 0 0 0 3.4079 -3.1912 -0.7930 C 0 0 0 0 0 0 3.6042 -2.4244 0.3351 N 0 0 0 0 0 0 3.6666 -0.9513 0.4619 C 0 0 0 0 0 0 2.2562 -0.3635 0.5436 C 0 0 0 0 0 0 1.3643 -1.0652 1.0157 O 0 0 0 0 0 0 2.0903 0.8833 0.0761 N 0 0 0 0 0 0 0.9184 1.6843 0.0075 C 0 0 0 0 0 0 -0.3499 1.3235 0.5264 C 0 0 0 0 0 0 -1.4394 2.2082 0.3972 C 0 0 0 0 0 0 -1.2734 3.4502 -0.2433 C 0 0 0 0 0 0 -0.0154 3.8140 -0.7563 C 0 0 0 0 0 0 1.0736 2.9329 -0.6285 C 0 0 0 0 0 0 2.2903 3.2774 -1.1168 F 0 0 0 0 0 0 -2.3235 4.2939 -0.3634 F 0 0 0 0 0 0 3.2356 -2.7152 -2.1750 N 0 3 0 0 0 0 3.2386 -1.5098 -2.3857 O 0 0 0 0 0 0 3.1026 -3.5719 -3.0389 O 0 5 0 0 0 0 3.0279 -2.1675 3.1092 H 0 0 0 0 0 0 3.7310 -3.7644 3.4641 H 0 0 0 0 0 0 4.7961 -2.4157 2.9872 H 0 0 0 0 0 0 3.2321 -5.4014 -1.0170 H 0 0 0 0 0 0 4.2289 -0.5393 -0.3757 H 0 0 0 0 0 0 4.2195 -0.6844 1.3623 H 0 0 0 0 0 0 2.8992 1.3436 -0.3206 H 0 0 0 0 0 0 -0.5215 0.3841 1.0279 H 0 0 0 0 0 0 -2.4091 1.9381 0.7903 H 0 0 0 0 0 0 0.1117 4.7679 -1.2459 H 0 0 0 0 0 0 3.5317 -4.5076 0.9411 N 0 3 0 0 0 0 3.5231 -5.3381 1.5260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 5 1 0 0 0 2 31 2 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 31 32 1 0 0 0 M CHG 3 18 1 20 -1 31 1 M END > ZINC00089776 > -2.8563 > 0.000116842 > 1 > ZINC00089776-73 $$$$ ZINC00091386 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -0.5056 -1.0062 -0.1313 C 0 0 0 0 0 0 0.6767 -0.0626 -0.0963 C 0 0 0 0 0 0 0.4890 1.3226 0.0252 C 0 0 0 0 0 0 1.6219 2.1531 0.0614 C 0 0 0 0 0 0 2.9076 1.5699 -0.0495 C 0 0 0 0 0 0 4.0909 2.3474 -0.0394 C 0 0 0 0 0 0 5.3501 1.7272 -0.1470 C 0 0 0 0 0 0 5.4346 0.3291 -0.2663 C 0 0 0 0 0 0 4.2579 -0.4429 -0.2794 C 0 0 0 0 0 0 2.9871 0.1554 -0.1723 C 0 0 0 0 0 0 1.8908 -0.6313 -0.1963 N 0 0 0 0 0 0 1.3873 3.9041 0.2100 S 0 0 0 0 0 0 1.5372 4.1558 1.9492 C 0 0 0 0 0 0 1.7312 3.1867 2.8537 N 0 0 0 0 0 0 1.8085 3.6812 4.1486 N 0 0 0 0 0 0 1.6737 5.0063 4.1793 C 0 0 0 0 0 0 1.4372 5.7786 2.6220 S 0 0 0 0 0 0 1.7144 5.7383 5.3489 N 0 0 0 0 0 0 -0.8682 -1.1146 -1.1532 H 0 0 0 0 0 0 -0.2277 -1.9932 0.2405 H 0 0 0 0 0 0 -1.3197 -0.6303 0.4882 H 0 0 0 0 0 0 -0.5026 1.7442 0.0990 H 0 0 0 0 0 0 4.0483 3.4217 0.0501 H 0 0 0 0 0 0 6.2521 2.3246 -0.1370 H 0 0 0 0 0 0 6.3989 -0.1519 -0.3480 H 0 0 0 0 0 0 4.3150 -1.5162 -0.3714 H 0 0 0 0 0 0 1.8199 6.7404 5.3211 H 0 0 0 0 0 0 2.0125 5.2720 6.1927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC00091386 > -26.0813 > 6.6303e-05 > 1 > ZINC00091386-74 $$$$ ZINC00091725 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.8946 -3.4545 -3.1815 C 0 0 0 0 0 0 3.0791 -4.8689 -2.6639 C 0 0 0 0 0 0 3.0689 -5.9556 -3.4712 C 0 0 0 0 0 0 3.2529 -7.3587 -2.9716 C 0 0 0 0 0 0 3.2413 -8.3202 -3.7381 O 0 0 0 0 0 0 3.4386 -7.5149 -1.6126 O 0 0 0 0 0 0 3.4438 -6.4122 -0.8042 C 0 0 0 0 0 0 3.2761 -5.0897 -1.2656 C 0 0 0 0 0 0 3.3441 -4.3235 -0.1318 C 0 0 0 0 0 0 3.5292 -5.2226 0.9043 N 0 0 0 0 0 0 3.6041 -6.5119 0.5035 N 0 0 0 0 0 0 3.5819 -4.9735 1.8835 H 0 0 0 0 0 0 3.2381 -2.8532 0.1104 C 0 0 0 0 0 0 1.4982 -2.4150 0.3720 S 0 0 0 0 0 0 1.3613 -0.6660 0.1821 C 0 0 0 0 0 0 0.1380 -0.1224 -0.2563 C 0 0 0 0 0 0 0.0012 1.2705 -0.4172 C 0 0 0 0 0 0 1.0871 2.1214 -0.1357 C 0 0 0 0 0 0 2.3088 1.5800 0.3089 C 0 0 0 0 0 0 2.4480 0.1870 0.4700 C 0 0 0 0 0 0 0.9213 3.8260 -0.3324 Cl 0 0 0 0 0 0 3.7839 -2.8552 -2.9875 H 0 0 0 0 0 0 2.7200 -3.4488 -4.2580 H 0 0 0 0 0 0 2.0375 -2.9803 -2.7021 H 0 0 0 0 0 0 2.9234 -5.8402 -4.5350 H 0 0 0 0 0 0 3.6331 -2.2968 -0.7381 H 0 0 0 0 0 0 3.8231 -2.5632 0.9832 H 0 0 0 0 0 0 -0.6963 -0.7742 -0.4716 H 0 0 0 0 0 0 -0.9361 1.6873 -0.7554 H 0 0 0 0 0 0 3.1374 2.2371 0.5289 H 0 0 0 0 0 0 3.3875 -0.2088 0.8225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 11 2 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00091725 > 12.0887 > 0.000105298 > 1 > ZINC00091725-75 $$$$ ZINC00094168 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 7.9496 1.5617 -2.3853 C 0 0 0 0 0 0 7.9222 1.0033 -0.9989 C 0 0 0 0 0 0 8.7642 1.3935 -0.0515 N 0 0 0 0 0 0 8.4072 0.6548 1.0696 C 0 0 0 0 0 0 7.3457 -0.1650 0.7653 C 0 0 0 0 0 0 7.0524 0.0543 -0.5918 N 0 0 0 0 0 0 6.0319 -0.5837 -1.4219 C 0 0 0 0 0 0 4.7146 0.1911 -1.3832 C 0 0 0 0 0 0 4.5029 1.0476 -2.2370 O 0 0 0 0 0 0 3.8713 -0.1187 -0.3834 N 0 0 0 0 0 0 2.5989 0.4319 -0.0691 C 0 0 0 0 0 0 2.0980 0.1864 1.2274 C 0 0 0 0 0 0 0.8394 0.6871 1.6126 C 0 0 0 0 0 0 0.0650 1.4309 0.7036 C 0 0 0 0 0 0 0.5496 1.6724 -0.5977 C 0 0 0 0 0 0 1.8092 1.1727 -0.9836 C 0 0 0 0 0 0 -0.3952 2.5730 -1.7281 Cl 0 0 0 0 0 0 -1.1442 1.9045 1.0875 F 0 0 0 0 0 0 6.6719 -1.0547 1.6682 N 0 3 0 0 0 0 5.6202 -1.5796 1.3136 O 0 0 0 0 0 0 7.1677 -1.2298 2.7741 O 0 5 0 0 0 0 6.9824 1.9932 -2.6427 H 0 0 0 0 0 0 8.7015 2.3478 -2.4589 H 0 0 0 0 0 0 8.1982 0.7827 -3.1055 H 0 0 0 0 0 0 8.9263 0.7768 2.0096 H 0 0 0 0 0 0 5.8910 -1.6210 -1.1212 H 0 0 0 0 0 0 6.3819 -0.6302 -2.4532 H 0 0 0 0 0 0 4.2290 -0.8011 0.2756 H 0 0 0 0 0 0 2.6760 -0.3833 1.9417 H 0 0 0 0 0 0 0.4610 0.5024 2.6070 H 0 0 0 0 0 0 2.1409 1.3677 -1.9919 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00094168 > -0.0561491 > 0.00015071 > 1 > ZINC00094168-76 $$$$ ZINC00094168 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 7.6657 0.6644 -2.9676 C 0 0 0 0 0 0 7.9404 0.7497 -1.4969 C 0 0 0 0 0 0 8.8937 1.3522 0.4289 C 0 0 0 0 0 0 7.8147 0.5553 0.6994 C 0 0 0 0 0 0 7.2427 0.1743 -0.4951 N 0 0 0 0 0 0 6.0295 -0.6410 -0.7299 C 0 0 0 0 0 0 4.7790 0.2355 -0.6356 C 0 0 0 0 0 0 4.8805 1.4167 -0.9598 O 0 0 0 0 0 0 3.6471 -0.3480 -0.2030 N 0 0 0 0 0 0 2.3623 0.2365 -0.0129 C 0 0 0 0 0 0 1.2553 -0.6382 0.0474 C 0 0 0 0 0 0 -0.0441 -0.1329 0.2494 C 0 0 0 0 0 0 -0.2516 1.2501 0.4029 C 0 0 0 0 0 0 0.8467 2.1317 0.3590 C 0 0 0 0 0 0 2.1465 1.6274 0.1565 C 0 0 0 0 0 0 0.6168 3.8307 0.5584 Cl 0 0 0 0 0 0 -1.5055 1.7210 0.5968 F 0 0 0 0 0 0 7.3594 0.2083 2.0554 N 0 3 0 0 0 0 6.3497 -0.4723 2.1796 O 0 0 0 0 0 0 8.0350 0.6260 2.9864 O 0 5 0 0 0 0 6.6415 0.9909 -3.1561 H 0 0 0 0 0 0 8.3570 1.3136 -3.5061 H 0 0 0 0 0 0 7.7989 -0.3670 -3.2963 H 0 0 0 0 0 0 9.5871 1.8460 1.0987 H 0 0 0 0 0 0 6.0028 -1.4661 -0.0188 H 0 0 0 0 0 0 6.0784 -1.0915 -1.7211 H 0 0 0 0 0 0 3.6909 -1.3397 -0.0203 H 0 0 0 0 0 0 1.3831 -1.7053 -0.0665 H 0 0 0 0 0 0 -0.8907 -0.8027 0.2890 H 0 0 0 0 0 0 2.9587 2.3372 0.1453 H 0 0 0 0 0 0 8.9410 1.4520 -0.9383 N 0 3 0 0 0 0 9.6179 2.0047 -1.4564 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 5 1 0 0 0 2 31 2 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 31 32 1 0 0 0 M CHG 3 18 1 20 -1 31 1 M END > ZINC00094168 > 14.1715 > 9.82948e-05 > 1 > ZINC00094168-77 $$$$ ZINC00095804 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -0.0155 1.0872 -0.0938 C 0 0 0 0 0 0 -0.7917 1.6225 1.4539 S 0 0 0 0 0 0 0.1989 0.9433 2.7408 C 0 0 0 0 0 0 -0.1481 1.1836 4.0041 N 0 0 0 0 0 0 0.6042 0.6678 4.9780 C 0 0 0 0 0 0 0.5479 0.7085 6.3441 C 0 0 0 0 0 0 1.6620 -0.0566 6.7829 C 0 0 0 0 0 0 2.3789 -0.5508 5.7947 N 0 0 0 0 0 0 1.7251 -0.1030 4.6732 N 0 0 0 0 0 0 2.0229 -0.3095 3.3710 C 0 0 0 0 0 0 1.3060 0.1819 2.4162 N 0 0 0 0 0 0 3.0927 -1.0453 3.0477 N 0 0 0 0 0 0 2.0434 -0.3168 8.1837 C 0 0 0 0 0 0 1.2762 0.2136 9.2469 C 0 0 0 0 0 0 1.6355 -0.0314 10.5877 C 0 0 0 0 0 0 2.7685 -0.8112 10.8832 C 0 0 0 0 0 0 3.5415 -1.3456 9.8366 C 0 0 0 0 0 0 3.1806 -1.0995 8.4967 C 0 0 0 0 0 0 3.2079 -1.1109 12.5235 Cl 0 0 0 0 0 0 0.0067 -0.0013 -0.1473 H 0 0 0 0 0 0 1.0086 1.4567 -0.1491 H 0 0 0 0 0 0 -0.5721 1.4687 -0.9491 H 0 0 0 0 0 0 -0.1922 1.2179 6.9356 H 0 0 0 0 0 0 3.6528 -1.4292 3.7960 H 0 0 0 0 0 0 3.3512 -1.2243 2.0925 H 0 0 0 0 0 0 0.4036 0.8143 9.0447 H 0 0 0 0 0 0 1.0422 0.3787 11.3918 H 0 0 0 0 0 0 4.4116 -1.9445 10.0619 H 0 0 0 0 0 0 3.7848 -1.5171 7.7046 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 11 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00095804 > -88.0253 > 0.00020245 > 1 > ZINC00095804-78 $$$$ ZINC00096164 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.4588 1.0263 -2.4476 C 0 0 0 0 0 0 -3.0006 0.5160 -1.1378 C 0 0 0 0 0 0 -4.1217 -0.2753 -1.0789 C 0 0 0 0 0 0 -4.5552 -0.6530 0.5595 S 0 0 0 0 0 0 -3.2055 0.2577 1.2013 C 0 0 0 0 0 0 -2.4506 0.7879 0.1697 C 0 0 0 0 0 0 -1.2100 1.5901 0.4368 C 0 0 0 0 0 0 -1.0713 2.3134 1.4189 O 0 0 0 0 0 0 -0.2018 1.3909 -0.4026 N 0 0 0 0 0 0 -2.9713 0.4275 2.5319 N 0 0 0 0 0 0 -3.4553 -0.2521 3.5854 C 0 0 0 0 0 0 -4.1843 -1.2396 3.5152 O 0 0 0 0 0 0 -2.9871 0.2748 4.9127 C 0 0 0 0 0 0 -1.6056 0.5139 5.1107 C 0 0 0 0 0 0 -1.1259 0.9876 6.3468 C 0 0 0 0 0 0 -2.0239 1.2244 7.4026 C 0 0 0 0 0 0 -3.3989 0.9886 7.2182 C 0 0 0 0 0 0 -3.8886 0.5161 5.9836 C 0 0 0 0 0 0 -5.5984 0.2950 5.8302 Cl 0 0 0 0 0 0 -4.9555 -0.7905 -2.2069 C 0 0 0 0 0 0 -1.6734 0.3764 -2.8328 H 0 0 0 0 0 0 -3.2342 1.0832 -3.2117 H 0 0 0 0 0 0 -2.0530 2.0337 -2.3530 H 0 0 0 0 0 0 -0.3110 0.7334 -1.1566 H 0 0 0 0 0 0 0.6638 1.8765 -0.2336 H 0 0 0 0 0 0 -2.3386 1.1837 2.7596 H 0 0 0 0 0 0 -0.9007 0.3218 4.3139 H 0 0 0 0 0 0 -0.0686 1.1641 6.4860 H 0 0 0 0 0 0 -1.6605 1.5866 8.3534 H 0 0 0 0 0 0 -4.0893 1.1753 8.0278 H 0 0 0 0 0 0 -4.3358 -1.2718 -2.9634 H 0 0 0 0 0 0 -5.6803 -1.5260 -1.8562 H 0 0 0 0 0 0 -5.5082 0.0202 -2.6818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00096164 > 1.64484 > 7.65473e-05 > 1 > ZINC00096164-79 $$$$ ZINC00097323 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.4386 1.5200 0.0170 C 0 0 0 0 0 0 1.4099 2.1609 -0.6991 C 0 0 0 0 0 0 0.1723 1.5143 -0.8813 C 0 0 0 0 0 0 -0.0429 0.2282 -0.3440 C 0 0 0 0 0 0 0.9960 -0.4200 0.3685 C 0 0 0 0 0 0 2.2326 0.2321 0.5480 C 0 0 0 0 0 0 0.8231 -1.6503 0.8788 N 0 0 0 0 0 0 -1.6058 -0.5780 -0.5809 S 0 0 0 0 0 0 -2.9138 0.6497 -0.2562 C 0 0 1 0 0 0 -2.8240 1.4745 -0.9624 H 0 0 0 0 0 0 -4.3096 0.0254 -0.3443 C 0 0 0 0 0 0 -4.8965 0.2876 1.0330 C 0 0 0 0 0 0 -6.0291 -0.0905 1.3314 O 0 0 0 0 0 0 -4.0359 0.9540 1.8199 N 0 0 0 0 0 0 -2.8932 1.2145 1.1626 C 0 0 0 0 0 0 -1.9352 1.8578 1.5909 O 0 0 0 0 0 0 -4.2979 1.3353 3.1766 C 0 0 0 0 0 0 -5.5273 1.9425 3.5334 C 0 0 0 0 0 0 -5.7807 2.3148 4.8679 C 0 0 0 0 0 0 -4.8112 2.0879 5.8609 C 0 0 0 0 0 0 -3.5867 1.4867 5.5198 C 0 0 0 0 0 0 -3.3301 1.1112 4.1870 C 0 0 0 0 0 0 -5.0565 2.4474 7.1424 F 0 0 0 0 0 0 3.3873 2.0164 0.1615 H 0 0 0 0 0 0 1.5683 3.1496 -1.1052 H 0 0 0 0 0 0 -0.6092 2.0133 -1.4321 H 0 0 0 0 0 0 3.0312 -0.2457 1.0961 H 0 0 0 0 0 0 -0.0043 -2.1763 0.6344 H 0 0 0 0 0 0 1.6008 -2.1806 1.2420 H 0 0 0 0 0 0 -4.9230 0.5020 -1.1089 H 0 0 0 0 0 0 -4.2860 -1.0477 -0.5352 H 0 0 0 0 0 0 -6.2896 2.1258 2.7896 H 0 0 0 0 0 0 -6.7205 2.7747 5.1343 H 0 0 0 0 0 0 -2.8438 1.3158 6.2845 H 0 0 0 0 0 0 -2.3801 0.6530 3.9499 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC00097323 > 9_S_8_15_11_10 > 28.3096 > 8.2151e-05 > 1 > 9_S_8_15_11_10 > 9_S_8_15_11_10 > ZINC00097323-80 $$$$ ZINC00097786 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.2816 3.1866 0.0464 C 0 0 0 0 0 0 1.3433 1.9893 0.7842 C 0 0 0 0 0 0 0.1848 1.2063 0.9510 C 0 0 0 0 0 0 -1.0370 1.6148 0.3770 C 0 0 0 0 0 0 -1.1004 2.8246 -0.3575 C 0 0 0 0 0 0 0.0625 3.6038 -0.5216 C 0 0 0 0 0 0 -2.2536 3.2439 -0.9035 N 0 0 0 0 0 0 -2.4897 0.6195 0.5931 S 0 0 0 0 0 0 -2.0175 -1.1133 0.2808 C 0 0 1 0 0 0 -1.2606 -1.4210 1.0017 H 0 0 0 0 0 0 -3.2275 -2.0502 0.3478 C 0 0 0 0 0 0 -3.2482 -2.6917 -1.0300 C 0 0 0 0 0 0 -4.1094 -3.5124 -1.3454 O 0 0 0 0 0 0 -2.2406 -2.2475 -1.7989 N 0 0 0 0 0 0 -1.4835 -1.3634 -1.1279 C 0 0 0 0 0 0 -0.4556 -0.8256 -1.5388 O 0 0 0 0 0 0 -2.0033 -2.6580 -3.1521 C 0 0 0 0 0 0 -2.0357 -4.0288 -3.5085 C 0 0 0 0 0 0 -1.8031 -4.4275 -4.8391 C 0 0 0 0 0 0 -1.5347 -3.4655 -5.8300 C 0 0 0 0 0 0 -1.4989 -2.0998 -5.4897 C 0 0 0 0 0 0 -1.7320 -1.6990 -4.1599 C 0 0 0 0 0 0 -1.2423 -1.1685 -6.4390 F 0 0 0 0 0 0 -1.3124 -3.8568 -7.1073 F 0 0 0 0 0 0 2.1704 3.7864 -0.0865 H 0 0 0 0 0 0 2.2794 1.6693 1.2187 H 0 0 0 0 0 0 0.2416 0.2910 1.5186 H 0 0 0 0 0 0 0.0319 4.5243 -1.0858 H 0 0 0 0 0 0 -2.3400 4.1581 -1.3214 H 0 0 0 0 0 0 -3.1146 2.7587 -0.6931 H 0 0 0 0 0 0 -3.1099 -2.8156 1.1148 H 0 0 0 0 0 0 -4.1660 -1.5235 0.5219 H 0 0 0 0 0 0 -2.2426 -4.7877 -2.7669 H 0 0 0 0 0 0 -1.8321 -5.4739 -5.1040 H 0 0 0 0 0 0 -1.6962 -0.6446 -3.9257 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 35 1 0 0 0 M END > ZINC00097786 > 9_S_8_15_11_10 > 33.6929 > 0.00010224 > 1 > 9_S_8_15_11_10 > 9_S_8_15_11_10 > ZINC00097786-81 $$$$ ZINC00099706 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -3.9816 4.2805 -0.7529 C 0 0 0 0 0 0 -3.1342 3.2355 -0.0845 C 0 0 0 0 0 0 -1.7524 3.2494 0.2533 C 0 0 0 0 0 0 -1.5035 2.0338 0.8226 C 0 0 0 0 0 0 -2.6588 1.3266 0.8769 O 0 0 0 0 0 0 -3.6827 2.0889 0.2944 N 0 0 0 0 0 0 -0.3761 1.4123 1.3339 N 0 0 0 0 0 0 -0.7893 4.3680 -0.0077 C 0 0 0 0 0 0 -1.0228 5.1916 -0.8903 O 0 0 0 0 0 0 0.2587 4.4152 0.8342 N 0 0 0 0 0 0 1.3514 5.3234 0.8803 C 0 0 0 0 0 0 1.6828 6.2176 -0.1653 C 0 0 0 0 0 0 2.7924 7.0766 -0.0466 C 0 0 0 0 0 0 3.5996 7.0570 1.1177 C 0 0 0 0 0 0 3.2688 6.1577 2.1503 C 0 0 0 0 0 0 2.1604 5.2979 2.0345 C 0 0 0 0 0 0 4.7034 7.8583 1.3248 O 0 0 0 0 0 0 5.1073 8.7626 0.3913 C 0 0 0 0 0 0 5.4434 8.1581 -0.7759 F 0 0 0 0 0 0 4.1502 9.6937 0.1515 F 0 0 0 0 0 0 6.5813 9.6378 0.9968 Cl 0 0 0 0 0 0 -3.9009 5.2367 -0.2365 H 0 0 0 0 0 0 -3.6651 4.4340 -1.7844 H 0 0 0 0 0 0 -5.0344 3.9975 -0.7661 H 0 0 0 0 0 0 -0.5899 0.4667 1.6221 H 0 0 0 0 0 0 0.4402 1.4355 0.7402 H 0 0 0 0 0 0 0.2487 3.6999 1.5481 H 0 0 0 0 0 0 1.1054 6.2631 -1.0763 H 0 0 0 0 0 0 3.0007 7.7417 -0.8708 H 0 0 0 0 0 0 3.8746 6.1282 3.0443 H 0 0 0 0 0 0 1.9366 4.6224 2.8475 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M END > ZINC00099706 > -1.54809 > 0.000112055 > 1 > ZINC00099706-82 $$$$ ZINC00099842 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.9573 2.1604 -0.0832 C 0 0 0 0 0 0 2.0890 1.6448 -0.7426 C 0 0 0 0 0 0 2.2521 0.2523 -0.8741 C 0 0 0 0 0 0 1.2885 -0.6300 -0.3418 C 0 0 0 0 0 0 0.1453 -0.1092 0.3136 C 0 0 0 0 0 0 -0.0129 1.2855 0.4418 C 0 0 0 0 0 0 -0.7959 -0.9239 0.8178 N 0 0 0 0 0 0 1.5027 -2.3844 -0.5107 S 0 0 0 0 0 0 3.2587 -2.7645 -0.2022 C 0 0 2 0 0 0 3.8810 -2.2340 -0.9219 H 0 0 0 0 0 0 3.5376 -4.2727 -0.2778 C 0 0 0 0 0 0 4.1238 -4.5872 1.0894 C 0 0 0 0 0 0 4.4496 -5.7269 1.4189 O 0 0 0 0 0 0 4.1859 -3.4898 1.8521 N 0 0 0 0 0 0 3.7299 -2.4111 1.2074 C 0 0 0 0 0 0 3.6824 -1.2660 1.6557 O 0 0 0 0 0 0 4.7520 -3.4578 3.1528 C 0 0 0 0 0 0 3.9377 -3.2369 4.2865 C 0 0 0 0 0 0 4.5160 -3.2124 5.5708 C 0 0 0 0 0 0 5.9024 -3.4042 5.7248 C 0 0 0 0 0 0 6.7153 -3.6162 4.5956 C 0 0 0 0 0 0 6.1431 -3.6403 3.3103 C 0 0 0 0 0 0 6.9321 -3.8212 2.2236 F 0 0 0 0 0 0 6.4537 -3.3797 6.9607 F 0 0 0 0 0 0 0.8314 3.2285 0.0198 H 0 0 0 0 0 0 2.8331 2.3166 -1.1459 H 0 0 0 0 0 0 3.1216 -0.1301 -1.3844 H 0 0 0 0 0 0 -0.8780 1.6967 0.9408 H 0 0 0 0 0 0 -1.5329 -0.5780 1.4136 H 0 0 0 0 0 0 -0.6549 -1.9243 0.8033 H 0 0 0 0 0 0 2.6368 -4.8658 -0.4371 H 0 0 0 0 0 0 4.2588 -4.5168 -1.0579 H 0 0 0 0 0 0 2.8736 -3.0847 4.1773 H 0 0 0 0 0 0 3.8996 -3.0450 6.4419 H 0 0 0 0 0 0 7.7786 -3.7564 4.7148 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 M END > ZINC00099842 > 9_R_8_15_11_10 > 10.5717 > 9.10429e-05 > 1 > 9_R_8_15_11_10 > 9_R_8_15_11_10 > ZINC00099842-83 $$$$ ZINC00101995 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -5.1104 -2.6940 0.3210 C 0 0 0 0 0 0 -3.7073 -2.1137 0.2274 C 0 0 0 0 0 0 -3.5732 -0.7537 -0.1271 C 0 0 0 0 0 0 -2.3018 -0.1662 -0.2582 C 0 0 0 0 0 0 -1.1385 -0.9330 -0.0289 C 0 0 0 0 0 0 -1.2729 -2.2959 0.3105 C 0 0 0 0 0 0 -2.5423 -2.9006 0.4571 C 0 0 0 0 0 0 -2.6041 -4.3285 0.8385 N 0 3 0 0 0 0 -1.7397 -5.0744 0.3905 O 0 0 0 0 0 0 -3.4887 -4.6972 1.6042 O 0 5 0 0 0 0 0.2305 -0.3365 -0.1828 C 0 0 0 0 0 0 1.1667 -1.0247 -0.5813 O 0 0 0 0 0 0 0.3356 0.9372 0.2325 N 0 0 0 0 0 0 1.4660 1.8002 0.2110 C 0 0 0 0 0 0 1.4222 2.9451 1.0362 C 0 0 0 0 0 0 2.4981 3.8540 1.0542 C 0 0 0 0 0 0 3.6246 3.6320 0.2409 C 0 0 0 0 0 0 3.6743 2.4999 -0.5948 C 0 0 0 0 0 0 2.5997 1.5893 -0.6132 C 0 0 0 0 0 0 4.7523 2.2869 -1.3864 F 0 0 0 0 0 0 4.6544 4.5110 0.2620 F 0 0 0 0 0 0 -5.3843 -2.8638 1.3629 H 0 0 0 0 0 0 -5.8515 -2.0229 -0.1138 H 0 0 0 0 0 0 -5.1761 -3.6426 -0.2131 H 0 0 0 0 0 0 -4.4520 -0.1527 -0.3146 H 0 0 0 0 0 0 -2.2325 0.8704 -0.5563 H 0 0 0 0 0 0 -0.3838 -2.8917 0.4694 H 0 0 0 0 0 0 -0.5004 1.3048 0.6560 H 0 0 0 0 0 0 0.5680 3.1356 1.6700 H 0 0 0 0 0 0 2.4640 4.7252 1.6915 H 0 0 0 0 0 0 2.6703 0.7397 -1.2757 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00101995 > 27.4452 > 0.000154165 > 1 > ZINC00101995-84 $$$$ ZINC00102056 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -5.1130 -2.6941 0.3079 C 0 0 0 0 0 0 -3.7093 -2.1139 0.2209 C 0 0 0 0 0 0 -3.5729 -0.7568 -0.1436 C 0 0 0 0 0 0 -2.3006 -0.1699 -0.2693 C 0 0 0 0 0 0 -1.1390 -0.9343 -0.0246 C 0 0 0 0 0 0 -1.2756 -2.2945 0.3247 C 0 0 0 0 0 0 -2.5460 -2.8985 0.4661 C 0 0 0 0 0 0 -2.6102 -4.3232 0.8586 N 0 3 0 0 0 0 -1.7417 -5.0723 0.4240 O 0 0 0 0 0 0 -3.5009 -4.6860 1.6202 O 0 5 0 0 0 0 0.2310 -0.3386 -0.1725 C 0 0 0 0 0 0 1.1714 -1.0290 -0.5567 O 0 0 0 0 0 0 0.3334 0.9386 0.2325 N 0 0 0 0 0 0 1.4668 1.7978 0.2130 C 0 0 0 0 0 0 1.4293 2.9392 1.0429 C 0 0 0 0 0 0 2.5095 3.8426 1.0621 C 0 0 0 0 0 0 3.6339 3.6202 0.2461 C 0 0 0 0 0 0 3.6774 2.4909 -0.5959 C 0 0 0 0 0 0 2.5977 1.5857 -0.6149 C 0 0 0 0 0 0 5.0443 2.2126 -1.6133 Cl 0 0 0 0 0 0 4.6632 4.4996 0.2737 F 0 0 0 0 0 0 -5.3951 -2.8556 1.3489 H 0 0 0 0 0 0 -5.8508 -2.0268 -0.1382 H 0 0 0 0 0 0 -5.1740 -3.6470 -0.2190 H 0 0 0 0 0 0 -4.4505 -0.1578 -0.3429 H 0 0 0 0 0 0 -2.2296 0.8643 -0.5754 H 0 0 0 0 0 0 -0.3877 -2.8889 0.4954 H 0 0 0 0 0 0 -0.5053 1.3095 0.6482 H 0 0 0 0 0 0 0.5774 3.1310 1.6794 H 0 0 0 0 0 0 2.4821 4.7117 1.7025 H 0 0 0 0 0 0 2.6608 0.7381 -1.2809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00102056 > 28.6299 > 0.000120708 > 1 > ZINC00102056-85 $$$$ ZINC00105279 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.1765 1.6305 0.3774 C 0 0 0 0 0 0 -1.2661 3.0344 0.3172 C 0 0 0 0 0 0 -0.1077 3.8127 0.1049 C 0 0 0 0 0 0 1.1385 3.1705 -0.0663 C 0 0 0 0 0 0 1.2351 1.7636 -0.0132 C 0 0 0 0 0 0 0.0713 0.9974 0.2149 C 0 0 0 0 0 0 2.5886 1.0889 -0.1866 C 0 0 0 0 0 0 2.4503 -0.1754 -0.5878 F 0 0 0 0 0 0 3.3175 1.7398 -1.0942 F 0 0 0 0 0 0 3.2396 1.1020 0.9755 F 0 0 0 0 0 0 -0.1992 5.2864 0.0152 C 0 0 0 0 0 0 0.4300 5.9751 -0.9605 C 0 0 0 0 0 0 0.4373 7.4857 -1.0967 C 0 0 0 0 0 0 -0.3388 8.1634 -0.0712 N 0 0 0 0 0 0 -0.8994 7.4392 0.9794 C 0 0 0 0 0 0 -0.8401 6.0533 1.0276 N 0 0 0 0 0 0 -1.4375 5.5218 2.1226 N 0 0 0 0 0 0 -1.8985 6.5790 2.7778 C 0 0 0 0 0 0 -1.5636 7.7975 2.1201 C 0 0 0 0 0 0 -1.9288 9.1816 2.5648 C 0 0 0 0 0 0 -2.0193 10.1153 1.7756 O 0 0 0 0 0 0 -2.0878 9.3742 3.8707 N 0 0 0 0 0 0 -2.0652 1.0410 0.5512 H 0 0 0 0 0 0 -2.2247 3.5182 0.4442 H 0 0 0 0 0 0 2.0339 3.7526 -0.2272 H 0 0 0 0 0 0 0.1375 -0.0796 0.2667 H 0 0 0 0 0 0 0.9686 5.4373 -1.7271 H 0 0 0 0 0 0 0.0394 7.7524 -2.0767 H 0 0 0 0 0 0 1.4683 7.8398 -1.0594 H 0 0 0 0 0 0 -0.4453 9.1708 -0.1058 H 0 0 0 0 0 0 -2.4451 6.4290 3.6971 H 0 0 0 0 0 0 -1.9526 8.6268 4.5296 H 0 0 0 0 0 0 -2.3063 10.3099 4.1746 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC00105279 > 14.4435 > 7.60284e-05 > 1 > ZINC00105279-86 $$$$ ZINC00106784 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.0595 2.2970 -0.2921 C 0 0 0 0 0 0 -0.0023 1.3726 -0.2307 C 0 0 0 0 0 0 -0.9946 1.4928 0.7617 C 0 0 0 0 0 0 -0.9271 2.5504 1.6954 C 0 0 0 0 0 0 0.1346 3.4734 1.6320 C 0 0 0 0 0 0 1.1421 3.3491 0.6504 C 0 0 0 0 0 0 2.2505 4.3601 0.5954 C 0 0 0 0 0 0 2.0421 5.5236 0.9305 O 0 0 0 0 0 0 3.4480 3.8602 0.2454 N 0 0 0 0 0 0 4.6917 4.5282 0.0762 C 0 0 0 0 0 0 5.8555 3.7154 0.0123 C 0 0 0 0 0 0 7.1366 4.2855 -0.1687 C 0 0 0 0 0 0 7.2218 5.6817 -0.2892 C 0 0 0 0 0 0 6.0959 6.4785 -0.2366 C 0 0 0 0 0 0 4.8111 5.9386 -0.0597 C 0 0 0 0 0 0 6.5093 7.9095 -0.3973 C 0 0 0 0 0 0 7.9284 7.8267 -0.5405 O 0 0 0 0 0 0 8.3916 6.5491 -0.4833 C 0 0 0 0 0 0 9.5642 6.1962 -0.5794 O 0 0 0 0 0 0 -2.1294 2.7344 2.9220 Cl 0 0 0 0 0 0 -2.2800 0.3396 0.8079 Cl 0 0 0 0 0 0 1.7949 2.1975 -1.0780 H 0 0 0 0 0 0 -0.0649 0.5698 -0.9510 H 0 0 0 0 0 0 0.1745 4.2849 2.3455 H 0 0 0 0 0 0 3.4639 2.8610 0.1252 H 0 0 0 0 0 0 5.7788 2.6419 0.1081 H 0 0 0 0 0 0 8.0269 3.6740 -0.2135 H 0 0 0 0 0 0 3.9592 6.6018 -0.0365 H 0 0 0 0 0 0 6.2389 8.4953 0.4815 H 0 0 0 0 0 0 6.0524 8.3516 -1.2830 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 M END > ZINC00106784 > 25.7741 > 0.000147353 > 1 > ZINC00106784-87 $$$$ ZINC00108913 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -4.5965 0.3082 -2.2693 C 0 0 0 0 0 0 -5.2427 0.4090 -0.9162 C 0 0 0 0 0 0 -4.7641 0.9590 0.3044 C 0 0 0 0 0 0 -5.7784 0.8320 1.2073 C 0 0 0 0 0 0 -6.8156 0.1979 0.5902 O 0 0 0 0 0 0 -6.4654 -0.0678 -0.7449 N 0 0 0 0 0 0 -5.9423 1.2269 2.6458 C 0 0 0 0 0 0 -6.0557 2.5482 2.7808 F 0 0 0 0 0 0 -7.0329 0.6819 3.1864 F 0 0 0 0 0 0 -4.9039 0.8277 3.3817 F 0 0 0 0 0 0 -3.4606 1.6285 0.5728 C 0 0 0 0 0 0 -3.3650 2.5190 1.4142 O 0 0 0 0 0 0 -2.4053 1.1671 -0.0983 N 0 0 0 0 0 0 -1.1539 1.7578 0.0945 N 0 0 0 0 0 0 -0.1390 1.4176 -0.7022 C 0 0 0 0 0 0 -0.2604 0.5570 -1.5754 O 0 0 0 0 0 0 1.1764 2.0876 -0.4271 C 0 0 0 0 0 0 1.2352 3.4129 0.0672 C 0 0 0 0 0 0 2.4798 4.0291 0.3054 C 0 0 0 0 0 0 3.6742 3.3315 0.0436 C 0 0 0 0 0 0 3.6248 2.0192 -0.4632 C 0 0 0 0 0 0 2.3809 1.4026 -0.7017 C 0 0 0 0 0 0 -3.8629 -0.4973 -2.2951 H 0 0 0 0 0 0 -5.3342 0.1040 -3.0464 H 0 0 0 0 0 0 -4.0918 1.2363 -2.5374 H 0 0 0 0 0 0 -2.3608 0.4246 -0.7847 H 0 0 0 0 0 0 -1.1568 2.4277 0.8530 H 0 0 0 0 0 0 0.3319 3.9736 0.2598 H 0 0 0 0 0 0 2.5194 5.0404 0.6844 H 0 0 0 0 0 0 4.6285 3.8053 0.2244 H 0 0 0 0 0 0 4.5409 1.4856 -0.6727 H 0 0 0 0 0 0 2.3505 0.3966 -1.0976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC00108913 > -26.2483 > 0.000128745 > 1 > ZINC00108913-88 $$$$ ZINC00115270 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -8.7420 5.6320 -0.0594 C 0 0 0 0 0 0 -7.3692 4.9920 -0.0573 C 0 0 0 0 0 0 -7.2404 3.5908 -0.1434 C 0 0 0 0 0 0 -5.9636 2.9965 -0.1438 C 0 0 0 0 0 0 -4.8064 3.7955 -0.0604 C 0 0 0 0 0 0 -4.9347 5.1983 0.0244 C 0 0 0 0 0 0 -6.2138 5.7960 0.0251 C 0 0 0 0 0 0 -3.7073 6.0126 0.1089 C 0 0 0 0 0 0 -3.7131 7.2433 0.1907 O 0 0 0 0 0 0 -2.4394 5.2692 0.0867 C 0 0 0 0 0 0 -2.4130 3.9166 -0.0191 C 0 0 0 0 0 0 -3.5767 3.1777 -0.0645 O 0 0 0 0 0 0 -1.1731 3.1055 -0.0026 C 0 0 0 0 0 0 -0.1294 3.4089 0.9012 C 0 0 0 0 0 0 1.0538 2.6477 0.9075 C 0 0 0 0 0 0 1.2065 1.5739 0.0124 C 0 0 0 0 0 0 0.1711 1.2584 -0.8870 C 0 0 0 0 0 0 -1.0166 2.0149 -0.8946 C 0 0 0 0 0 0 -1.9988 1.6717 -1.7768 O 0 0 0 0 0 0 2.5334 3.0966 2.2054 Br 0 0 0 0 0 0 -1.3421 6.0388 0.1423 O 0 0 0 0 0 0 -9.0538 5.8509 -1.0809 H 0 0 0 0 0 0 -9.4820 4.9700 0.3915 H 0 0 0 0 0 0 -8.7384 6.5647 0.5056 H 0 0 0 0 0 0 -8.1194 2.9655 -0.2089 H 0 0 0 0 0 0 -5.8722 1.9218 -0.2070 H 0 0 0 0 0 0 -6.3049 6.8719 0.0885 H 0 0 0 0 0 0 -0.2265 4.2259 1.6000 H 0 0 0 0 0 0 2.1165 0.9926 0.0192 H 0 0 0 0 0 0 0.2866 0.4314 -1.5725 H 0 0 0 0 0 0 -2.8048 2.1390 -1.6050 H 0 0 0 0 0 0 -1.6651 6.9327 0.1795 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00115270 > 4.73949 > 0.000110326 > 1 > ZINC00115270-89 $$$$ ZINC00116008 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.7737 -2.1895 0.2813 C 0 0 0 0 0 0 -1.1653 -0.7866 -0.1908 C 0 0 0 0 0 0 -0.0927 0.1059 0.0595 O 0 0 0 0 0 0 -0.2205 1.4033 -0.2780 C 0 0 0 0 0 0 -1.2293 1.8789 -0.8027 O 0 0 0 0 0 0 0.9918 2.1890 0.0565 C 0 0 0 0 0 0 2.1607 1.6842 0.6823 C 0 0 0 0 0 0 3.0695 2.6302 0.8507 N 0 0 0 0 0 0 2.5189 3.7675 0.3459 N 0 0 0 0 0 0 1.2357 3.5205 -0.1452 C 0 0 0 0 0 0 0.4574 4.5262 -0.7113 N 0 0 0 0 0 0 3.2622 4.9823 0.3793 C 0 0 0 0 0 0 4.6249 5.0110 -0.0325 C 0 0 0 0 0 0 5.5453 4.0109 -0.5460 C 0 0 0 0 0 0 6.7840 4.5444 -0.8099 C 0 0 0 0 0 0 6.9147 6.2434 -0.4665 S 0 0 0 0 0 0 5.2408 6.2928 0.0663 C 0 0 0 0 0 0 4.6535 7.4372 0.5047 N 0 0 0 0 0 0 3.3880 7.2455 0.8523 C 0 0 0 0 0 0 2.6774 6.1258 0.8079 N 0 0 0 0 0 0 -1.5818 -2.8984 0.1010 H 0 0 0 0 0 0 0.1101 -2.5485 -0.2465 H 0 0 0 0 0 0 -0.5546 -2.1968 1.3493 H 0 0 0 0 0 0 -2.0593 -0.4480 0.3352 H 0 0 0 0 0 0 -1.3962 -0.7985 -1.2571 H 0 0 0 0 0 0 2.3755 0.6783 1.0138 H 0 0 0 0 0 0 -0.5017 4.3636 -0.9888 H 0 0 0 0 0 0 0.7083 5.4994 -0.5879 H 0 0 0 0 0 0 5.2652 2.9747 -0.6826 H 0 0 0 0 0 0 7.6524 4.0254 -1.1918 H 0 0 0 0 0 0 2.8633 8.1196 1.2094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 M END > ZINC00116008 > 4.02509 > 4.68733e-05 > 1 > ZINC00116008-90 $$$$ ZINC00117840 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.3530 -2.9619 4.2468 C 0 0 0 0 0 0 1.7246 -2.2021 3.0954 C 0 0 0 0 0 0 0.7251 -2.7915 2.2979 C 0 0 0 0 0 0 0.1705 -2.0439 1.2445 C 0 0 0 0 0 0 0.6303 -0.7297 1.0340 C 0 0 0 0 0 0 1.5952 -0.1670 1.7898 N 0 0 0 0 0 0 2.1227 -0.8849 2.8000 C 0 0 0 0 0 0 0.1033 -0.0309 0.0188 N 0 0 0 0 0 0 -0.0384 1.6671 -0.2016 S 0 0 0 0 0 0 -0.4551 1.8245 -1.6027 O 0 0 0 0 0 0 -0.8863 2.1478 0.8996 O 0 0 0 0 0 0 1.6294 2.2989 -0.0177 C 0 0 0 0 0 0 1.9953 2.9994 1.1493 C 0 0 0 0 0 0 3.3126 3.4833 1.2868 C 0 0 0 0 0 0 4.2531 3.2676 0.2597 C 0 0 0 0 0 0 3.8810 2.5709 -0.9076 C 0 0 0 0 0 0 2.5649 2.0844 -1.0488 C 0 0 0 0 0 0 5.5171 3.7303 0.3945 F 0 0 0 0 0 0 -1.2583 -2.8432 0.0581 Br 0 0 0 0 0 0 1.8014 -2.7747 5.1688 H 0 0 0 0 0 0 2.3491 -4.0359 4.0567 H 0 0 0 0 0 0 3.3877 -2.6519 4.3990 H 0 0 0 0 0 0 0.3863 -3.7999 2.4845 H 0 0 0 0 0 0 2.8860 -0.3936 3.3855 H 0 0 0 0 0 0 -0.5919 -0.5468 -0.4965 H 0 0 0 0 0 0 1.2669 3.1497 1.9327 H 0 0 0 0 0 0 3.6054 4.0171 2.1787 H 0 0 0 0 0 0 4.6074 2.4117 -1.6908 H 0 0 0 0 0 0 2.2641 1.5488 -1.9373 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC00117840 > -48.2786 > 9.06223e-05 > 1 > ZINC00117840-91 $$$$ ZINC00118118 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.1994 2.7396 -4.9967 C 0 0 0 0 0 0 0.5055 1.5038 -4.4187 C 0 0 0 0 0 0 -0.0631 1.8458 -3.1683 O 0 0 0 0 0 0 -0.5591 0.8797 -2.3796 C 0 0 0 0 0 0 -0.6184 -0.3147 -2.6677 O 0 0 0 0 0 0 -1.0383 1.3909 -1.0151 C 0 0 2 0 0 0 -1.6965 0.6046 -0.6440 H 0 0 0 0 0 0 -1.9204 2.6542 -1.1494 C 0 0 0 0 0 0 -2.7728 3.0610 0.4071 S 0 0 0 0 0 0 -1.6001 2.5409 1.6154 C 0 0 0 0 0 0 -0.4353 1.9308 1.3811 C 0 0 0 0 0 0 0.3906 1.5276 2.8776 S 0 0 0 0 0 0 -0.9475 2.2752 3.8356 C 0 0 0 0 0 0 -0.9732 2.3295 5.0609 O 0 0 0 0 0 0 -1.8958 2.7470 2.9492 N 0 0 0 0 0 0 -2.7347 3.1956 3.2823 H 0 0 0 0 0 0 0.1161 1.5280 0.0235 C 0 0 2 0 0 0 0.5369 0.5312 0.1658 H 0 0 0 0 0 0 1.2645 2.4361 -0.4228 C 0 0 0 0 0 0 2.4232 1.8657 -0.9952 C 0 0 0 0 0 0 3.4854 2.6847 -1.4236 C 0 0 0 0 0 0 3.4004 4.0820 -1.2785 C 0 0 0 0 0 0 2.2531 4.6589 -0.7023 C 0 0 0 0 0 0 1.1903 3.8401 -0.2747 C 0 0 0 0 0 0 0.4903 3.5540 -5.1458 H 0 0 0 0 0 0 1.9822 3.0951 -4.3255 H 0 0 0 0 0 0 1.6591 2.5134 -5.9586 H 0 0 0 0 0 0 1.2288 0.6963 -4.2937 H 0 0 0 0 0 0 -0.2733 1.1483 -5.0946 H 0 0 0 0 0 0 -1.3178 3.5110 -1.4504 H 0 0 0 0 0 0 -2.6734 2.5196 -1.9268 H 0 0 0 0 0 0 2.5007 0.7945 -1.1158 H 0 0 0 0 0 0 4.3668 2.2399 -1.8624 H 0 0 0 0 0 0 4.2162 4.7107 -1.6049 H 0 0 0 0 0 0 2.1887 5.7311 -0.5859 H 0 0 0 0 0 0 0.3189 4.3010 0.1670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 23 2 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC00118118 > 6_R_8_4_17_7 > 17_S_11_19_6_18 > 0.915314 > 5.09313e-05 > 1 > 6_R_8_4_17_7 > 17_S_11_19_6_18 > 6_R_8_4_17_7 > 17_S_11_19_6_18 > ZINC00118118-92 $$$$ ZINC00118695 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -2.8463 1.5581 1.8520 C 0 0 0 0 0 0 -1.5250 1.7061 0.6176 S 0 0 0 0 0 0 -0.9815 3.4023 0.6541 C 0 0 0 0 0 0 -1.5263 4.3500 1.6158 C 0 0 0 0 0 0 -1.1261 5.6374 1.6003 C 0 0 0 0 0 0 -0.1405 6.0213 0.6826 N 0 0 0 0 0 0 0.1863 6.9745 0.7182 H 0 0 0 0 0 0 0.4323 5.2159 -0.2346 C 0 0 0 0 0 0 1.2855 5.6730 -0.9890 O 0 0 0 0 0 0 -0.0430 3.8283 -0.2284 C 0 0 0 0 0 0 0.5470 2.9689 -1.2060 C 0 0 0 0 0 0 0.9964 2.2334 -1.9827 N 0 0 0 0 0 0 -1.5907 6.6382 2.5779 C 0 0 0 0 0 0 -1.8423 6.2726 3.9193 C 0 0 0 0 0 0 -2.2974 7.2357 4.8415 C 0 0 0 0 0 0 -2.5089 8.5647 4.4282 C 0 0 0 0 0 0 -2.2661 8.9318 3.0910 C 0 0 0 0 0 0 -1.8094 7.9719 2.1663 C 0 0 0 0 0 0 -3.0676 9.7409 5.5581 Cl 0 0 0 0 0 0 -3.2417 0.5422 1.8471 H 0 0 0 0 0 0 -3.6652 2.2413 1.6262 H 0 0 0 0 0 0 -2.4676 1.7678 2.8524 H 0 0 0 0 0 0 -2.2601 4.0384 2.3424 H 0 0 0 0 0 0 -1.6758 5.2597 4.2557 H 0 0 0 0 0 0 -2.4837 6.9579 5.8687 H 0 0 0 0 0 0 -2.4354 9.9513 2.7760 H 0 0 0 0 0 0 -1.6436 8.2668 1.1403 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 3 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 M END > ZINC00118695 > 13.2952 > 9.99557e-05 > 1 > ZINC00118695-93 $$$$ ZINC00118746 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.2870 -5.3190 -4.0865 C 0 0 0 0 0 0 1.8770 -5.9719 -5.1869 C 0 0 0 0 0 0 3.1926 -6.4645 -5.0924 C 0 0 0 0 0 0 3.9199 -6.3021 -3.8978 C 0 0 0 0 0 0 3.3315 -5.6494 -2.7964 C 0 0 0 0 0 0 2.0110 -5.1598 -2.8857 C 0 0 0 0 0 0 1.3795 -4.4516 -1.7036 C 0 0 0 0 0 0 1.7334 -2.6767 -1.8099 S 0 0 0 0 0 0 0.8810 -2.0903 -0.3089 C 0 0 0 0 0 0 0.9767 -0.5892 -0.0762 C 0 0 0 0 0 0 0.4065 0.0318 0.9865 C 0 0 0 0 0 0 0.5342 1.4781 1.1545 C 0 0 0 0 0 0 0.0567 2.1310 2.0785 O 0 0 0 0 0 0 1.2673 2.1201 0.1572 N 0 0 0 0 0 0 1.3795 3.1185 0.2351 H 0 0 0 0 0 0 1.8548 1.4954 -0.9338 C 0 0 0 0 0 0 2.4867 2.1212 -1.7749 O 0 0 0 0 0 0 1.6887 0.1201 -1.0228 N 0 0 0 0 0 0 2.1078 -0.3623 -1.8104 H 0 0 0 0 0 0 3.9135 -7.2644 -6.4395 Cl 0 0 0 0 0 0 0.2803 -4.9358 -4.1704 H 0 0 0 0 0 0 1.3235 -6.0929 -6.1064 H 0 0 0 0 0 0 4.9309 -6.6759 -3.8300 H 0 0 0 0 0 0 3.8996 -5.5207 -1.8864 H 0 0 0 0 0 0 1.7746 -4.8536 -0.7699 H 0 0 0 0 0 0 0.3012 -4.6155 -1.6997 H 0 0 0 0 0 0 1.2989 -2.6060 0.5568 H 0 0 0 0 0 0 -0.1720 -2.3683 -0.3714 H 0 0 0 0 0 0 -0.1482 -0.5340 1.7207 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 M END > ZINC00118746 > -41.6325 > 0.000136955 > 1 > ZINC00118746-94 $$$$ ZINC00119177 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.8840 2.3383 4.3825 C 0 0 0 0 0 0 -3.7084 2.2996 5.7798 C 0 0 0 0 0 0 -3.8001 3.4867 6.5330 C 0 0 0 0 0 0 -4.0724 4.7086 5.8904 C 0 0 0 0 0 0 -4.2471 4.7481 4.4936 C 0 0 0 0 0 0 -4.1402 3.5658 3.7295 C 0 0 0 0 0 0 -4.3362 3.6270 2.3288 N 0 0 0 0 0 0 -3.4912 3.1562 1.3958 C 0 0 0 0 0 0 -3.9816 3.4253 0.1899 N 0 0 0 0 0 0 -5.1615 4.1087 0.4386 N 0 0 0 0 0 0 -5.3699 4.2474 1.7155 N 0 0 0 0 0 0 -1.9545 2.3371 1.7129 S 0 0 0 0 0 0 -1.3808 2.1201 0.0049 C 0 0 0 0 0 0 -0.0377 1.4184 0.0202 C 0 0 0 0 0 0 1.1547 2.1693 0.0986 C 0 0 0 0 0 0 2.4017 1.5158 0.1259 C 0 0 0 0 0 0 2.4626 0.1105 0.0773 C 0 0 0 0 0 0 1.2756 -0.6422 0.0044 C 0 0 0 0 0 0 0.0276 0.0093 -0.0233 C 0 0 0 0 0 0 1.3319 -1.9939 -0.0381 F 0 0 0 0 0 0 3.5421 2.2410 0.1997 F 0 0 0 0 0 0 -3.6320 3.4644 7.8845 O 0 0 0 0 0 0 -3.8223 1.4202 3.8164 H 0 0 0 0 0 0 -3.5071 1.3542 6.2618 H 0 0 0 0 0 0 -4.1500 5.6169 6.4707 H 0 0 0 0 0 0 -4.4628 5.6895 4.0085 H 0 0 0 0 0 0 -1.2933 3.0910 -0.4854 H 0 0 0 0 0 0 -2.1055 1.5330 -0.5613 H 0 0 0 0 0 0 1.1213 3.2483 0.1434 H 0 0 0 0 0 0 3.4188 -0.3896 0.0988 H 0 0 0 0 0 0 -0.8763 -0.5804 -0.0734 H 0 0 0 0 0 0 -3.4524 2.6080 8.2410 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC00119177 > 8.99669 > 0.000113635 > 1 > ZINC00119177-95 $$$$ ZINC00119550 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 5.5235 3.8022 0.4417 C 0 0 0 0 0 0 5.7032 2.3408 0.1625 C 0 0 0 0 0 0 6.9243 1.7141 0.1279 C 0 0 0 0 0 0 6.7863 0.0091 -0.2203 S 0 0 0 0 0 0 5.0510 0.1357 -0.3231 C 0 0 0 0 0 0 4.6338 1.4285 -0.0978 C 0 0 0 0 0 0 3.3037 1.8744 -0.1086 N 0 0 0 0 0 0 2.3617 1.0166 -0.3218 C 0 0 0 0 0 0 2.4995 -0.7703 -0.6940 S 0 0 0 0 0 0 4.2735 -1.0634 -0.6196 C 0 0 0 0 0 0 4.7593 -2.1782 -0.8158 O 0 0 0 0 0 0 1.0644 1.5208 -0.3619 N 0 0 0 0 0 0 -0.0445 0.9748 0.1691 C 0 0 0 0 0 0 -0.0721 -0.0887 0.7873 O 0 0 0 0 0 0 -1.2861 1.7720 0.0517 C 0 0 0 0 0 0 -2.4654 1.6656 0.7436 C 0 0 0 0 0 0 -3.4503 2.6114 0.3290 C 0 0 0 0 0 0 -3.0136 3.4249 -0.6843 C 0 0 0 0 0 0 -1.3797 3.0394 -1.1555 S 0 0 0 0 0 0 5.0453 4.3044 -0.3994 H 0 0 0 0 0 0 4.8937 3.9572 1.3180 H 0 0 0 0 0 0 6.4746 4.3011 0.6270 H 0 0 0 0 0 0 7.9028 2.1441 0.2869 H 0 0 0 0 0 0 0.9591 2.4671 -0.6872 H 0 0 0 0 0 0 -2.6434 0.9415 1.5262 H 0 0 0 0 0 0 -4.4310 2.6558 0.7816 H 0 0 0 0 0 0 -3.5505 4.2181 -1.1861 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 M END > ZINC00119550 > -6.83704 > 0.000183394 > 1 > ZINC00119550-96 $$$$ ZINC00119631 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 4.9486 5.1523 -0.1822 C 0 0 0 0 0 0 3.7187 5.9997 -0.0590 C 0 0 0 0 0 0 3.7348 7.3725 -0.0559 C 0 0 0 0 0 0 2.1360 8.0556 0.0999 S 0 0 0 0 0 0 1.4257 6.4653 0.1631 C 0 0 0 0 0 0 2.3901 5.4870 0.0675 C 0 0 0 0 0 0 2.1591 4.1033 0.0863 N 0 0 0 0 0 0 0.9431 3.6771 0.1762 C 0 0 0 0 0 0 -0.6016 4.6427 0.3541 S 0 0 0 0 0 0 -0.0222 6.3462 0.3032 C 0 0 0 0 0 0 -0.7955 7.3006 0.3911 O 0 0 0 0 0 0 0.7774 2.2963 0.2306 N 0 0 0 0 0 0 -0.1466 1.5591 -0.4081 C 0 0 0 0 0 0 -1.0703 2.0044 -1.0870 O 0 0 0 0 0 0 -0.0141 0.0775 -0.1951 C 0 0 0 0 0 0 1.2567 -0.5423 -0.1136 C 0 0 0 0 0 0 1.3570 -1.9363 0.0712 C 0 0 0 0 0 0 0.1940 -2.7229 0.1655 C 0 0 0 0 0 0 -1.0721 -2.1172 0.0682 C 0 0 0 0 0 0 -1.1752 -0.7239 -0.1171 C 0 0 0 0 0 0 0.2943 -4.0603 0.3438 F 0 0 0 0 0 0 5.0727 4.5144 0.6930 H 0 0 0 0 0 0 4.8897 4.5037 -1.0564 H 0 0 0 0 0 0 5.8505 5.7564 -0.2806 H 0 0 0 0 0 0 4.5863 8.0330 -0.1370 H 0 0 0 0 0 0 1.5099 1.7700 0.6741 H 0 0 0 0 0 0 2.1644 0.0358 -0.2077 H 0 0 0 0 0 0 2.3254 -2.4108 0.1334 H 0 0 0 0 0 0 -1.9625 -2.7253 0.1315 H 0 0 0 0 0 0 -2.1520 -0.2670 -0.2006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00119631 > -11.2721 > 7.67183e-05 > 1 > ZINC00119631-97 $$$$ ZINC00120049 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 3.6424 2.1647 -0.4365 C 0 0 0 0 0 0 2.3779 1.3629 -0.1877 C 0 0 0 0 0 0 1.1323 2.0205 -0.1116 C 0 0 0 0 0 0 -0.0541 1.2953 0.1311 C 0 0 0 0 0 0 -0.0018 -0.1177 0.2802 C 0 0 0 0 0 0 1.2505 -0.7671 0.2036 C 0 0 0 0 0 0 2.4331 -0.0387 -0.0275 C 0 0 0 0 0 0 3.9366 -0.8833 -0.1161 Cl 0 0 0 0 0 0 -1.2388 -0.9646 0.5362 C 0 0 0 0 0 0 -1.5981 2.2351 0.1537 S 0 0 0 0 0 0 -2.5439 1.5853 1.0732 O 0 0 0 0 0 0 -1.2604 3.6538 0.3485 O 0 0 0 0 0 0 -2.2362 2.0528 -1.5624 C 0 0 0 0 0 0 -3.6172 2.6680 -1.7091 C 0 0 0 0 0 0 -4.7659 1.8479 -1.7254 C 0 0 0 0 0 0 -6.0432 2.4210 -1.8755 C 0 0 0 0 0 0 -6.1805 3.8163 -2.0089 C 0 0 0 0 0 0 -5.0367 4.6376 -1.9926 C 0 0 0 0 0 0 -3.7591 4.0654 -1.8429 C 0 0 0 0 0 0 -7.3960 4.3610 -2.1480 N 0 0 0 0 0 0 4.1288 1.8329 -1.3544 H 0 0 0 0 0 0 3.4316 3.2302 -0.5312 H 0 0 0 0 0 0 4.3429 2.0325 0.3888 H 0 0 0 0 0 0 1.0797 3.0933 -0.2310 H 0 0 0 0 0 0 1.3167 -1.8389 0.3248 H 0 0 0 0 0 0 -2.0396 -0.7301 -0.1640 H 0 0 0 0 0 0 -1.0214 -2.0286 0.4383 H 0 0 0 0 0 0 -1.6081 -0.7966 1.5489 H 0 0 0 0 0 0 -1.5262 2.5346 -2.2313 H 0 0 0 0 0 0 -2.2583 0.9925 -1.8001 H 0 0 0 0 0 0 -4.6814 0.7770 -1.6149 H 0 0 0 0 0 0 -6.9122 1.7798 -1.8845 H 0 0 0 0 0 0 -5.1262 5.7094 -2.0903 H 0 0 0 0 0 0 -2.8916 4.7095 -1.8183 H 0 0 0 0 0 0 -7.5074 5.3562 -2.0208 H 0 0 0 0 0 0 -8.2130 3.8083 -1.9343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 20 36 1 0 0 0 M END > ZINC00120049 > 14.0883 > 0.00018723 > 1 > ZINC00120049-98 $$$$ ZINC00120254 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -4.9359 10.2799 0.0832 C 0 0 0 0 0 0 -3.4437 10.3930 0.0795 C 0 0 0 0 0 0 -2.4996 9.4045 0.2703 C 0 0 0 0 0 0 -1.2741 10.0554 0.1915 N 0 0 0 0 0 0 -0.3669 9.6535 0.3658 H 0 0 0 0 0 0 -1.5181 11.3451 -0.0521 C 0 0 0 0 0 0 -2.8113 11.6204 -0.1429 N 0 0 0 0 0 0 -2.5842 7.9557 0.5473 C 0 0 0 0 0 0 -3.5653 7.4874 1.1196 O 0 0 0 0 0 0 -1.5703 7.2092 0.0814 N 0 0 0 0 0 0 -1.4669 5.8708 0.2634 N 0 0 0 0 0 0 -0.4631 5.2766 -0.2750 C 0 0 0 0 0 0 -0.2243 3.8252 -0.1401 C 0 0 0 0 0 0 1.1026 3.3727 0.0923 C 0 0 0 0 0 0 1.3740 1.9986 0.2411 C 0 0 0 0 0 0 0.3366 1.0550 0.1558 C 0 0 0 0 0 0 -0.9771 1.4883 -0.0913 C 0 0 0 0 0 0 -1.2659 2.8588 -0.2461 C 0 0 0 0 0 0 -2.9054 3.2743 -0.6178 Cl 0 0 0 0 0 0 2.4373 4.4712 0.2166 Cl 0 0 0 0 0 0 -5.2939 9.8801 1.0320 H 0 0 0 0 0 0 -5.4122 11.2483 -0.0697 H 0 0 0 0 0 0 -5.2799 9.6110 -0.7053 H 0 0 0 0 0 0 -0.7451 12.0940 -0.1503 H 0 0 0 0 0 0 -0.8546 7.6406 -0.4781 H 0 0 0 0 0 0 0.2728 5.8538 -0.8368 H 0 0 0 0 0 0 2.3866 1.6691 0.4254 H 0 0 0 0 0 0 0.5480 0.0015 0.2719 H 0 0 0 0 0 0 -1.7752 0.7640 -0.1729 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 M END > ZINC00120254 > 19.0455 > 0.000101668 > 1 > ZINC00120254-99 $$$$ ZINC00120303 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 7.2152 7.0404 -0.5574 C 0 0 0 0 0 0 6.3869 5.7957 -0.4184 C 0 0 0 0 0 0 4.9891 5.6591 -0.1937 C 0 0 0 0 0 0 4.7633 4.3156 -0.1513 C 0 0 0 0 0 0 5.9821 3.6883 -0.3519 N 0 0 0 0 0 0 6.9693 4.6023 -0.5292 N 0 0 0 0 0 0 6.3263 2.2781 -0.3688 C 0 0 0 0 0 0 3.4623 3.6666 0.1187 C 0 0 0 0 0 0 2.7189 4.1070 0.9921 O 0 0 0 0 0 0 3.1599 2.6327 -0.6871 N 0 0 0 0 0 0 2.0104 1.7939 -0.6849 C 0 0 0 0 0 0 1.1394 1.6576 0.4245 C 0 0 0 0 0 0 0.0301 0.7923 0.3549 C 0 0 0 0 0 0 -0.2190 0.0490 -0.8131 C 0 0 0 0 0 0 0.6482 0.1696 -1.9172 C 0 0 0 0 0 0 1.7579 1.0353 -1.8490 C 0 0 0 0 0 0 0.3671 -0.7398 -3.3574 Cl 0 0 0 0 0 0 -1.2873 -0.7814 -0.8646 F 0 0 0 0 0 0 4.0065 6.7421 -0.0736 N 0 3 0 0 0 0 4.3506 7.7532 0.5272 O 0 0 0 0 0 0 2.9268 6.6028 -0.6374 O 0 5 0 0 0 0 6.7685 7.7301 -1.2733 H 0 0 0 0 0 0 7.2962 7.5603 0.3972 H 0 0 0 0 0 0 8.2256 6.8151 -0.8997 H 0 0 0 0 0 0 6.0906 1.8505 -1.3431 H 0 0 0 0 0 0 7.3933 2.1491 -0.1796 H 0 0 0 0 0 0 5.7745 1.7461 0.4068 H 0 0 0 0 0 0 3.8231 2.4744 -1.4290 H 0 0 0 0 0 0 1.2993 2.2011 1.3443 H 0 0 0 0 0 0 -0.6342 0.6945 1.2008 H 0 0 0 0 0 0 2.4062 1.1110 -2.7094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00120303 > 6.97043 > 0.000145586 > 1 > ZINC00120303-100 $$$$ ZINC00120914 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.6275 1.7687 -0.2732 C 0 0 0 0 0 0 2.2352 1.2953 -0.0438 C 0 0 0 0 0 0 1.1784 2.1111 -0.0384 N 0 0 0 0 0 0 -0.0270 1.4327 0.1988 C 0 0 0 0 0 0 0.1451 0.0822 0.3728 C 0 0 0 0 0 0 1.8171 -0.3893 0.2466 S 0 0 0 0 0 0 -1.3542 2.1125 0.2550 C 0 0 0 0 0 0 -2.4135 1.5170 0.4613 O 0 0 0 0 0 0 -1.3059 3.4305 0.0620 N 0 0 0 0 0 0 -2.4812 4.1942 0.0890 N 0 0 0 0 0 0 -2.4271 5.5093 -0.1325 C 0 0 0 0 0 0 -1.3655 6.0993 -0.3305 O 0 0 0 0 0 0 -3.7327 6.2487 -0.0497 C 0 0 0 0 0 0 -4.9489 5.6380 -0.4405 C 0 0 0 0 0 0 -6.1602 6.3557 -0.3707 C 0 0 0 0 0 0 -6.1670 7.6893 0.0796 C 0 0 0 0 0 0 -4.9605 8.3086 0.4555 C 0 0 0 0 0 0 -3.7487 7.5927 0.3862 C 0 0 0 0 0 0 -7.6506 8.5642 0.1637 Cl 0 0 0 0 0 0 4.3232 0.9304 -0.2417 H 0 0 0 0 0 0 3.7013 2.2499 -1.2483 H 0 0 0 0 0 0 3.9080 2.4872 0.4968 H 0 0 0 0 0 0 -0.6242 -0.6510 0.5673 H 0 0 0 0 0 0 -0.4703 3.9771 -0.1128 H 0 0 0 0 0 0 -3.2943 3.6329 0.3047 H 0 0 0 0 0 0 -4.9664 4.6216 -0.8063 H 0 0 0 0 0 0 -7.0871 5.8869 -0.6679 H 0 0 0 0 0 0 -4.9651 9.3346 0.7936 H 0 0 0 0 0 0 -2.8246 8.0782 0.6693 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00120914 > -12.6631 > 7.43825e-05 > 1 > ZINC00120914-101 $$$$ ZINC00120942 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.2105 4.3750 -0.3928 C 0 0 0 0 0 0 -1.1189 3.4331 -0.0240 C 0 0 0 0 0 0 -1.2648 2.1061 -0.0369 N 0 0 0 0 0 0 -0.0972 1.4299 0.3492 C 0 0 0 0 0 0 0.9360 2.2801 0.6551 C 0 0 0 0 0 0 0.4876 3.9532 0.4716 S 0 0 0 0 0 0 0.0063 -0.0573 0.4188 C 0 0 0 0 0 0 1.0331 -0.6492 0.7567 O 0 0 0 0 0 0 -1.1108 -0.7019 0.0819 N 0 0 0 0 0 0 -1.1606 -2.1031 0.1106 N 0 0 0 0 0 0 -2.2921 -2.7370 -0.2126 C 0 0 0 0 0 0 -3.2986 -2.1195 -0.5634 O 0 0 0 0 0 0 -2.2525 -4.2398 -0.1673 C 0 0 0 0 0 0 -1.5889 -4.9182 0.8860 C 0 0 0 0 0 0 -1.5812 -6.3256 0.9373 C 0 0 0 0 0 0 -2.2374 -7.0748 -0.0558 C 0 0 0 0 0 0 -2.9008 -6.4114 -1.1039 C 0 0 0 0 0 0 -2.9116 -5.0041 -1.1622 C 0 0 0 0 0 0 -3.5448 -4.4092 -2.2016 F 0 0 0 0 0 0 -0.9465 -4.2327 1.8631 F 0 0 0 0 0 0 -1.8609 5.4052 -0.3274 H 0 0 0 0 0 0 -2.5414 4.1804 -1.4129 H 0 0 0 0 0 0 -3.0563 4.2473 0.2827 H 0 0 0 0 0 0 1.9297 2.0041 0.9767 H 0 0 0 0 0 0 -1.9833 -0.2721 -0.2034 H 0 0 0 0 0 0 -0.2969 -2.5097 0.4494 H 0 0 0 0 0 0 -1.0704 -6.8278 1.7464 H 0 0 0 0 0 0 -2.2320 -8.1545 -0.0146 H 0 0 0 0 0 0 -3.4052 -6.9789 -1.8728 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 M END > ZINC00120942 > -8.95833 > 0.000141408 > 1 > ZINC00120942-102 $$$$ ZINC00121114 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.4703 1.5357 0.1784 C 0 0 0 0 0 0 1.1306 1.9953 0.2126 O 0 0 0 0 0 0 0.1368 1.1460 -0.1064 C 0 0 0 0 0 0 0.3259 -0.0263 -0.4344 O 0 0 0 0 0 0 -1.2159 1.7715 -0.0227 C 0 0 0 0 0 0 -1.3953 3.1254 0.3473 C 0 0 0 0 0 0 -2.6866 3.6841 0.4172 C 0 0 0 0 0 0 -3.8249 2.9027 0.1281 C 0 0 0 0 0 0 -3.6485 1.5515 -0.2535 C 0 0 0 0 0 0 -2.3567 0.9946 -0.3234 C 0 0 0 0 0 0 -5.0923 3.5433 0.2006 N 0 0 0 0 0 0 -6.3153 2.9895 0.2952 C 0 0 0 0 0 0 -6.5308 1.7915 0.4591 O 0 0 0 0 0 0 -7.4639 3.9513 0.3089 C 0 0 0 0 0 0 -8.5978 3.6868 1.1042 C 0 0 0 0 0 0 -9.6752 4.5906 1.0798 C 0 0 0 0 0 0 -9.5826 5.7205 0.2469 C 0 0 0 0 0 0 -8.5115 5.9766 -0.5333 N 0 0 0 0 0 0 -7.4878 5.0992 -0.5100 C 0 0 0 0 0 0 -11.3142 4.2725 2.2160 Br 0 0 0 0 0 0 2.6148 0.7077 0.8737 H 0 0 0 0 0 0 2.7402 1.1996 -0.8237 H 0 0 0 0 0 0 3.1474 2.3412 0.4619 H 0 0 0 0 0 0 -0.5456 3.7504 0.5817 H 0 0 0 0 0 0 -2.7899 4.7206 0.7034 H 0 0 0 0 0 0 -4.4884 0.9203 -0.5042 H 0 0 0 0 0 0 -2.2460 -0.0413 -0.6132 H 0 0 0 0 0 0 -5.0608 4.5486 0.2237 H 0 0 0 0 0 0 -8.6434 2.8074 1.7307 H 0 0 0 0 0 0 -10.3897 6.4370 0.2049 H 0 0 0 0 0 0 -6.6588 5.3337 -1.1620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 M END > ZINC00121114 > -12.7933 > 9.60151e-05 > 1 > ZINC00121114-103 $$$$ ZINC00121133 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -5.0837 3.7973 0.3839 C 0 0 0 0 0 0 -3.7110 3.1620 0.2340 C 0 0 0 0 0 0 -2.5642 3.9621 0.4108 C 0 0 0 0 0 0 -1.2795 3.4047 0.2773 C 0 0 0 0 0 0 -1.1185 2.0350 -0.0278 C 0 0 0 0 0 0 -2.2712 1.2366 -0.2049 C 0 0 0 0 0 0 -3.5698 1.7904 -0.0898 C 0 0 0 0 0 0 -4.7521 1.0121 -0.2381 N 0 0 0 0 0 0 -4.9438 -0.0956 -0.9781 C 0 0 0 0 0 0 -4.0610 -0.6822 -1.5976 O 0 0 0 0 0 0 -6.3312 -0.6606 -0.9588 C 0 0 0 0 0 0 -6.5265 -2.0560 -1.0154 C 0 0 0 0 0 0 -7.8387 -2.5622 -1.0226 C 0 0 0 0 0 0 -8.9090 -1.6498 -0.9872 C 0 0 0 0 0 0 -8.7369 -0.3115 -0.9513 N 0 0 0 0 0 0 -7.4754 0.1634 -0.9540 C 0 0 0 0 0 0 -8.1759 -4.5525 -1.0805 Br 0 0 0 0 0 0 0.2311 1.4475 -0.1517 N 0 3 0 0 0 0 0.3257 0.2409 -0.3502 O 0 0 0 0 0 0 1.1982 2.1951 -0.0424 O 0 5 0 0 0 0 -5.6225 3.3535 1.2214 H 0 0 0 0 0 0 -5.0075 4.8694 0.5689 H 0 0 0 0 0 0 -5.6710 3.6610 -0.5249 H 0 0 0 0 0 0 -2.6601 5.0117 0.6503 H 0 0 0 0 0 0 -0.4111 4.0331 0.4166 H 0 0 0 0 0 0 -2.1369 0.1872 -0.4226 H 0 0 0 0 0 0 -5.5675 1.3922 0.2117 H 0 0 0 0 0 0 -5.6850 -2.7334 -1.0473 H 0 0 0 0 0 0 -9.9296 -2.0031 -0.9890 H 0 0 0 0 0 0 -7.3841 1.2400 -0.9413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00121133 > -11.6085 > 6.7434e-05 > 1 > ZINC00121133-104 $$$$ ZINC00121144 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.3915 5.9571 0.1435 C 0 0 0 0 0 0 -2.5326 4.4435 0.2631 C 0 0 0 0 0 0 -3.6352 3.9762 0.5406 O 0 0 0 0 0 0 -1.3157 3.6122 0.0360 C 0 0 0 0 0 0 -0.0934 4.1798 -0.3951 C 0 0 0 0 0 0 1.0297 3.3617 -0.6192 C 0 0 0 0 0 0 0.9459 1.9731 -0.4110 C 0 0 0 0 0 0 -0.2582 1.3897 0.0344 C 0 0 0 0 0 0 -1.3891 2.2154 0.2425 C 0 0 0 0 0 0 -0.2766 -0.0214 0.2031 N 0 0 0 0 0 0 -1.0582 -0.7600 1.0129 C 0 0 0 0 0 0 -1.9618 -0.3123 1.7132 O 0 0 0 0 0 0 -0.8210 -2.2391 0.9774 C 0 0 0 0 0 0 -1.9041 -3.1305 1.1206 C 0 0 0 0 0 0 -1.6552 -4.5149 1.1115 C 0 0 0 0 0 0 -0.3262 -4.9553 0.9736 C 0 0 0 0 0 0 0.7220 -4.1135 0.8541 N 0 0 0 0 0 0 0.4733 -2.7885 0.8727 C 0 0 0 0 0 0 -3.1711 -5.8370 1.2910 Br 0 0 0 0 0 0 -1.6204 6.3217 0.8213 H 0 0 0 0 0 0 -2.1326 6.2346 -0.8777 H 0 0 0 0 0 0 -3.3329 6.4412 0.4028 H 0 0 0 0 0 0 0.0017 5.2418 -0.5677 H 0 0 0 0 0 0 1.9587 3.8010 -0.9533 H 0 0 0 0 0 0 1.8204 1.3642 -0.5889 H 0 0 0 0 0 0 -2.3320 1.7888 0.5563 H 0 0 0 0 0 0 0.4316 -0.5214 -0.3069 H 0 0 0 0 0 0 -2.9144 -2.7629 1.2306 H 0 0 0 0 0 0 -0.0984 -6.0109 0.9601 H 0 0 0 0 0 0 1.3420 -2.1512 0.7913 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 30 1 0 0 0 M END > ZINC00121144 > -10.8475 > 6.91827e-05 > 1 > ZINC00121144-105 $$$$ ZINC00121943 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 5.3298 12.1737 0.3582 C 0 0 0 0 0 0 4.9485 10.7664 0.0566 C 0 0 0 0 0 0 5.6062 10.0251 -0.8403 N 0 0 0 0 0 0 5.0792 8.7465 -0.9557 N 0 0 0 0 0 0 4.0390 8.5569 -0.1355 C 0 0 0 0 0 0 3.6014 9.9497 0.8413 S 0 0 0 0 0 0 3.2965 7.3557 -0.0579 N 0 0 0 0 0 0 3.5559 6.1582 -0.6075 C 0 0 0 0 0 0 4.5832 5.8743 -1.2160 O 0 0 0 0 0 0 2.5301 5.1214 -0.3605 C 0 0 0 0 0 0 2.6593 3.7726 -0.1181 C 0 0 0 0 0 0 1.3814 3.1084 0.0198 C 0 0 0 0 0 0 1.0503 1.7561 0.2748 C 0 0 0 0 0 0 -0.2843 1.3184 0.3750 C 0 0 0 0 0 0 -1.3368 2.2375 0.2213 C 0 0 0 0 0 0 -1.0520 3.5910 -0.0326 C 0 0 0 0 0 0 0.2858 4.0186 -0.1304 C 0 0 0 0 0 0 0.8652 5.6484 -0.4404 S 0 0 0 0 0 0 4.1002 2.8767 0.0403 Cl 0 0 0 0 0 0 6.3622 12.2119 0.7060 H 0 0 0 0 0 0 5.2403 12.7831 -0.5411 H 0 0 0 0 0 0 4.6825 12.5880 1.1308 H 0 0 0 0 0 0 2.4461 7.4045 0.4756 H 0 0 0 0 0 0 1.8560 1.0462 0.3914 H 0 0 0 0 0 0 -0.4992 0.2763 0.5684 H 0 0 0 0 0 0 -2.3624 1.9015 0.2959 H 0 0 0 0 0 0 -1.8556 4.3024 -0.1554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 M END > ZINC00121943 > -4.94672 > 0.000140127 > 1 > ZINC00121943-106 $$$$ ZINC00124896 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.3052 4.1829 2.0555 C 0 0 0 0 0 0 -1.0664 3.5078 1.9117 C 0 0 0 0 0 0 -1.8767 3.5725 3.2159 C 0 0 0 0 0 0 -0.8173 1.7605 1.3882 S 0 0 0 0 0 0 -0.0859 1.7852 0.1128 O 0 0 0 0 0 0 -0.2472 1.0448 2.5382 O 0 0 0 0 0 0 -2.4586 1.1064 1.0922 C 0 0 0 0 0 0 -3.0874 0.3586 2.0950 C 0 0 0 0 0 0 -4.3370 -0.1241 1.9475 N 0 0 0 0 0 0 -4.9639 0.1196 0.7981 C 0 0 0 0 0 0 -4.4448 0.8174 -0.2149 N 0 0 0 0 0 0 -3.2055 1.3054 -0.0786 C 0 0 0 0 0 0 -2.7789 2.0001 -1.1373 N 0 0 0 0 0 0 -6.3388 -0.4152 0.6349 C 0 0 0 0 0 0 -7.0789 -0.1661 -0.5477 C 0 0 0 0 0 0 -8.3850 -0.6733 -0.7030 C 0 0 0 0 0 0 -8.9710 -1.4379 0.3221 C 0 0 0 0 0 0 -8.2501 -1.6949 1.5025 C 0 0 0 0 0 0 -6.9441 -1.1874 1.6575 C 0 0 0 0 0 0 -10.5688 -2.0580 0.1325 Cl 0 0 0 0 0 0 0.9095 3.6833 2.8140 H 0 0 0 0 0 0 0.8607 4.1392 1.1177 H 0 0 0 0 0 0 0.2090 5.2317 2.3359 H 0 0 0 0 0 0 -1.6162 3.9953 1.1064 H 0 0 0 0 0 0 -2.8665 3.1337 3.0916 H 0 0 0 0 0 0 -1.3734 3.0328 4.0194 H 0 0 0 0 0 0 -2.0157 4.6029 3.5433 H 0 0 0 0 0 0 -2.6028 0.1567 3.0385 H 0 0 0 0 0 0 -1.7736 2.0698 -1.2597 H 0 0 0 0 0 0 -3.3045 1.8696 -1.9875 H 0 0 0 0 0 0 -6.6461 0.4193 -1.3460 H 0 0 0 0 0 0 -8.9384 -0.4760 -1.6095 H 0 0 0 0 0 0 -8.6997 -2.2825 2.2896 H 0 0 0 0 0 0 -6.4062 -1.3963 2.5710 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 24 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC00124896 > -82.0426 > 7.00221e-05 > 1 > ZINC00124896-107 $$$$ ZINC00127836 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.9713 0.3666 0.2861 C 0 0 0 0 0 0 0.0161 1.1496 1.1803 C 0 0 0 0 0 0 -1.2988 1.4639 0.7508 C 0 0 0 0 0 0 -2.1636 2.1864 1.5936 C 0 0 0 0 0 0 -1.7320 2.6017 2.8655 C 0 0 0 0 0 0 -0.4296 2.2929 3.3038 C 0 0 0 0 0 0 0.4510 1.5626 2.4666 C 0 0 0 0 0 0 2.0478 1.1405 2.9950 Cl 0 0 0 0 0 0 0.0490 2.8491 4.9505 S 0 0 0 0 0 0 1.3228 3.5763 4.8841 O 0 0 0 0 0 0 -1.1163 3.4266 5.6354 O 0 0 0 0 0 0 0.4069 1.4063 5.8200 N 0 0 0 0 0 0 -0.3755 0.3356 6.0504 C 0 0 0 0 0 0 0.1932 -0.8454 6.5631 C 0 0 0 0 0 0 -0.6321 -1.9604 6.7807 C 0 0 0 0 0 0 -1.9996 -1.8528 6.4788 C 0 0 0 0 0 0 -2.5570 -0.7296 5.9903 N 0 0 0 0 0 0 -1.7657 0.3424 5.7970 C 0 0 0 0 0 0 -1.8952 0.9783 -0.7965 Cl 0 0 0 0 0 0 1.1851 -0.6064 0.7290 H 0 0 0 0 0 0 1.9135 0.9045 0.1772 H 0 0 0 0 0 0 0.5883 0.1944 -0.7179 H 0 0 0 0 0 0 -3.1644 2.4224 1.2605 H 0 0 0 0 0 0 -2.3993 3.1580 3.5081 H 0 0 0 0 0 0 1.3782 1.3412 6.0818 H 0 0 0 0 0 0 1.2495 -0.9043 6.7820 H 0 0 0 0 0 0 -0.2279 -2.8823 7.1711 H 0 0 0 0 0 0 -2.6626 -2.6919 6.6305 H 0 0 0 0 0 0 -2.2692 1.2128 5.4067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 M END > ZINC00127836 > -38.6984 > 9.64643e-05 > 1 > ZINC00127836-108 $$$$ ZINC00128744 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.4439 2.9458 -0.1846 C 0 0 0 0 0 0 1.3090 1.5747 -0.4743 C 0 0 0 0 0 0 0.0447 0.9594 -0.3994 C 0 0 0 0 0 0 -1.0922 1.7117 -0.0342 C 0 0 0 0 0 0 -0.9508 3.0851 0.2601 C 0 0 0 0 0 0 0.3138 3.7005 0.1835 C 0 0 0 0 0 0 -2.4576 1.0433 0.0556 C 0 0 0 0 0 0 -2.9076 0.8239 1.4456 N 0 0 0 0 0 0 -3.8333 1.7365 2.0785 C 0 0 0 0 0 0 -4.3937 2.8571 1.4118 C 0 0 0 0 0 0 -5.2932 3.7160 2.0740 C 0 0 0 0 0 0 -5.6520 3.4856 3.4173 C 0 0 0 0 0 0 -5.1016 2.3784 4.0916 C 0 0 0 0 0 0 -4.2008 1.5200 3.4309 C 0 0 0 0 0 0 -3.6496 0.4325 4.1358 N 0 0 0 0 0 0 -3.9070 0.2860 5.0988 H 0 0 0 0 0 0 -2.7740 -0.4353 3.6176 C 0 0 0 0 0 0 -2.3201 -1.3594 4.2902 O 0 0 0 0 0 0 -2.3590 -0.2299 2.1193 C 0 0 0 0 0 0 -1.5823 -1.0402 1.6049 O 0 0 0 0 0 0 -6.6304 4.4057 4.1329 C 0 0 0 0 0 0 -6.6576 5.6125 3.5669 F 0 0 0 0 0 0 -7.8500 3.8740 4.0747 F 0 0 0 0 0 0 -6.2823 4.5466 5.4121 F 0 0 0 0 0 0 2.4148 3.4166 -0.2407 H 0 0 0 0 0 0 2.1762 0.9916 -0.7490 H 0 0 0 0 0 0 -0.0453 -0.0976 -0.6093 H 0 0 0 0 0 0 -1.8072 3.6761 0.5472 H 0 0 0 0 0 0 0.4185 4.7519 0.4091 H 0 0 0 0 0 0 -3.1711 1.5922 -0.5515 H 0 0 0 0 0 0 -2.4058 0.0831 -0.4627 H 0 0 0 0 0 0 -4.1577 3.1054 0.3901 H 0 0 0 0 0 0 -5.7123 4.5612 1.5466 H 0 0 0 0 0 0 -5.3789 2.2016 5.1209 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 7 31 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 M END > ZINC00128744 > 41.3488 > 0.000102317 > 1 > ZINC00128744-109 $$$$ ZINC00131255 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -7.2951 5.7900 0.9738 C 0 0 0 0 0 0 -8.4931 5.0902 0.7222 C 0 0 0 0 0 0 -8.6250 3.7472 1.1303 C 0 0 0 0 0 0 -7.5620 3.1009 1.7931 C 0 0 0 0 0 0 -6.3633 3.7974 2.0482 C 0 0 0 0 0 0 -6.2361 5.1404 1.6394 C 0 0 0 0 0 0 -4.6893 6.0056 1.9080 S 0 0 0 0 0 0 -4.0212 5.3849 3.0618 O 0 0 0 0 0 0 -4.9734 7.4480 1.9156 O 0 0 0 0 0 0 -3.6854 5.6568 0.4092 C 0 0 0 0 0 0 -3.4223 4.1645 0.2523 C 0 0 0 0 0 0 -2.4084 3.5550 1.0228 C 0 0 0 0 0 0 -2.1553 2.1754 0.9084 C 0 0 0 0 0 0 -2.9118 1.3908 0.0178 C 0 0 0 0 0 0 -3.9223 1.9931 -0.7570 C 0 0 0 0 0 0 -4.1802 3.3735 -0.6442 C 0 0 0 0 0 0 -5.4380 4.0640 -1.6079 Cl 0 0 0 0 0 0 -2.6707 0.0762 -0.0871 N 0 0 0 0 0 0 -10.0883 2.8924 0.8153 Cl 0 0 0 0 0 0 -7.1833 6.8183 0.6613 H 0 0 0 0 0 0 -9.3108 5.5800 0.2137 H 0 0 0 0 0 0 -7.6662 2.0709 2.1019 H 0 0 0 0 0 0 -5.5381 3.3094 2.5479 H 0 0 0 0 0 0 -2.7485 6.1969 0.5261 H 0 0 0 0 0 0 -4.2011 6.0898 -0.4447 H 0 0 0 0 0 0 -1.8287 4.1395 1.7237 H 0 0 0 0 0 0 -1.3800 1.7293 1.5148 H 0 0 0 0 0 0 -4.5118 1.4034 -1.4431 H 0 0 0 0 0 0 -3.1687 -0.5089 -0.7429 H 0 0 0 0 0 0 -1.9310 -0.3707 0.4363 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00131255 > -7.9624 > 0.000199626 > 1 > ZINC00131255-110 $$$$ ZINC00132183 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.5310 4.1882 -0.0361 C 0 0 0 0 0 0 4.3533 2.9333 -0.0397 C 0 0 0 0 0 0 3.7556 1.5858 -0.0284 C 0 0 0 0 0 0 2.4853 1.0721 -0.0134 C 0 0 0 0 0 0 2.5070 -0.2872 -0.0084 O 0 0 0 0 0 0 3.8442 -0.7026 -0.0205 N 0 0 0 0 0 0 4.5617 0.4136 -0.0322 C 0 0 0 0 0 0 6.0549 0.6001 -0.0482 C 0 0 0 0 0 0 6.8483 -0.3377 -0.0528 O 0 0 0 0 0 0 6.4521 1.8927 -0.0572 N 0 0 0 0 0 0 7.4439 2.0707 -0.0681 H 0 0 0 0 0 0 5.6463 3.0247 -0.0533 N 0 0 0 0 0 0 1.2307 1.7598 -0.0032 C 0 0 0 0 0 0 0.0078 1.1978 0.0116 C 0 0 0 0 0 0 -1.2889 1.8983 0.0221 C 0 0 0 0 0 0 -1.3984 3.3088 0.0160 C 0 0 0 0 0 0 -2.6643 3.9281 0.0266 C 0 0 0 0 0 0 -3.8424 3.1529 0.0395 C 0 0 0 0 0 0 -3.7360 1.7467 0.0518 C 0 0 0 0 0 0 -2.4708 1.1268 0.0412 C 0 0 0 0 0 0 -5.2075 3.8280 0.0598 C 0 0 0 0 0 0 -5.5522 4.0814 1.3213 F 0 0 0 0 0 0 -5.1726 4.9776 -0.6152 F 0 0 0 0 0 0 -6.1356 3.0448 -0.4909 F 0 0 0 0 0 0 2.9091 4.2440 0.8572 H 0 0 0 0 0 0 4.1648 5.0763 -0.0459 H 0 0 0 0 0 0 2.8910 4.2373 -0.9169 H 0 0 0 0 0 0 1.2948 2.8316 -0.0081 H 0 0 0 0 0 0 -0.0431 0.1172 0.0164 H 0 0 0 0 0 0 -0.5239 3.9402 0.0044 H 0 0 0 0 0 0 -2.7365 5.0059 0.0260 H 0 0 0 0 0 0 -4.6308 1.1416 0.0708 H 0 0 0 0 0 0 -2.4154 0.0474 0.0493 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 M END > ZINC00132183 > 35.0184 > 9.0283e-05 > 1 > ZINC00132183-111 $$$$ ZINC00132225 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -0.1024 1.1297 -0.0036 C 0 0 0 0 0 0 -0.7721 1.6044 1.2524 C 0 0 0 0 0 0 -0.0380 1.8469 2.5076 C 0 0 0 0 0 0 1.2651 1.7514 2.9206 C 0 0 0 0 0 0 1.3927 2.1087 4.2259 O 0 0 0 0 0 0 0.1255 2.4579 4.7087 N 0 0 0 0 0 0 -0.7011 2.2972 3.6830 C 0 0 0 0 0 0 -2.1872 2.5180 3.5982 C 0 0 0 0 0 0 -2.8633 2.9050 4.5480 O 0 0 0 0 0 0 -2.7185 2.2536 2.3831 N 0 0 0 0 0 0 -3.7116 2.3862 2.2746 H 0 0 0 0 0 0 -2.0513 1.8139 1.2464 N 0 0 0 0 0 0 2.4216 1.3463 2.1819 C 0 0 0 0 0 0 3.6834 1.2719 2.6444 C 0 0 0 0 0 0 4.8795 0.8556 1.8900 C 0 0 0 0 0 0 6.1250 0.8424 2.5540 C 0 0 0 0 0 0 7.2966 0.4525 1.8766 C 0 0 0 0 0 0 7.2398 0.0697 0.5235 C 0 0 0 0 0 0 6.0005 0.0786 -0.1522 C 0 0 0 0 0 0 4.8309 0.4694 0.5297 C 0 0 0 0 0 0 5.8863 -0.3839 -1.8130 Cl 0 0 0 0 0 0 8.6936 -0.4035 -0.2807 Cl 0 0 0 0 0 0 0.3722 0.1606 0.1498 H 0 0 0 0 0 0 0.6502 1.8437 -0.3380 H 0 0 0 0 0 0 -0.8218 1.0132 -0.8155 H 0 0 0 0 0 0 2.2403 1.0794 1.1578 H 0 0 0 0 0 0 3.8512 1.5438 3.6781 H 0 0 0 0 0 0 6.1914 1.1326 3.5933 H 0 0 0 0 0 0 8.2442 0.4462 2.3950 H 0 0 0 0 0 0 3.9033 0.4634 -0.0197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 30 1 0 0 0 M END > ZINC00132225 > 31.9755 > 0.000192315 > 1 > ZINC00132225-112 $$$$ ZINC00134099 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.4012 0.9493 -2.4635 C 0 0 0 0 0 0 -2.9858 0.5045 -1.1482 C 0 0 0 0 0 0 -4.1611 -0.2037 -1.0827 C 0 0 0 0 0 0 -4.6299 -0.5189 0.5592 S 0 0 0 0 0 0 -3.2240 0.3077 1.1936 C 0 0 0 0 0 0 -2.4254 0.7608 0.1580 C 0 0 0 0 0 0 -1.1304 1.4746 0.4210 C 0 0 0 0 0 0 -0.9419 2.1938 1.3980 O 0 0 0 0 0 0 -0.1366 1.1955 -0.4128 N 0 0 0 0 0 0 -2.9844 0.4879 2.5217 N 0 0 0 0 0 0 -3.5131 -0.1327 3.5887 C 0 0 0 0 0 0 -4.3840 -0.9998 3.5453 O 0 0 0 0 0 0 -2.9982 0.3580 4.9144 C 0 0 0 0 0 0 -1.6725 0.8370 5.0590 C 0 0 0 0 0 0 -1.2077 1.2775 6.3147 C 0 0 0 0 0 0 -2.0550 1.2352 7.4372 C 0 0 0 0 0 0 -3.3682 0.7478 7.3064 C 0 0 0 0 0 0 -3.8355 0.3073 6.0519 C 0 0 0 0 0 0 -1.6053 1.6583 8.6415 F 0 0 0 0 0 0 -5.0224 -0.6796 -2.2072 C 0 0 0 0 0 0 -1.6613 0.2382 -2.8301 H 0 0 0 0 0 0 -3.1658 1.0457 -3.2345 H 0 0 0 0 0 0 -1.9259 1.9273 -2.3852 H 0 0 0 0 0 0 -0.2899 0.5407 -1.1613 H 0 0 0 0 0 0 0.7615 1.6184 -0.2446 H 0 0 0 0 0 0 -2.2830 1.1848 2.7347 H 0 0 0 0 0 0 -0.9964 0.8664 4.2164 H 0 0 0 0 0 0 -0.1982 1.6457 6.4230 H 0 0 0 0 0 0 -4.0141 0.7101 8.1711 H 0 0 0 0 0 0 -4.8439 -0.0723 5.9602 H 0 0 0 0 0 0 -4.4340 -1.2188 -2.9496 H 0 0 0 0 0 0 -5.8005 -1.3543 -1.8486 H 0 0 0 0 0 0 -5.5123 0.1591 -2.7019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00134099 > -5.865 > 7.75336e-05 > 1 > ZINC00134099-113 $$$$ ZINC00136994 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.9498 3.0373 -2.3070 C 0 0 0 0 0 0 -1.7476 2.8156 -1.0335 C 0 0 0 0 0 0 -1.3626 2.0253 0.0026 C 0 0 0 0 0 0 -2.2539 1.9225 1.1856 C 0 0 0 0 0 0 -1.9559 1.2423 2.1691 O 0 0 0 0 0 0 -3.5265 2.6738 1.1284 C 0 0 0 0 0 0 -4.4535 2.6319 2.1969 C 0 0 0 0 0 0 -5.6604 3.3562 2.1175 C 0 0 0 0 0 0 -5.9344 4.1195 0.9690 C 0 0 0 0 0 0 -5.0160 4.1627 -0.0919 C 0 0 0 0 0 0 -3.8081 3.4419 -0.0201 C 0 0 0 0 0 0 -2.9336 3.5099 -1.0772 O 0 0 0 0 0 0 -5.3135 4.9143 -1.1921 O 0 0 0 0 0 0 -7.0822 4.8355 0.8420 O 0 0 0 0 0 0 -0.0482 1.3476 -0.0007 C 0 0 0 0 0 0 1.1447 2.1041 -0.0403 C 0 0 0 0 0 0 2.3942 1.4533 -0.0425 C 0 0 0 0 0 0 2.4580 0.0474 -0.0005 C 0 0 0 0 0 0 1.2718 -0.7096 0.0460 C 0 0 0 0 0 0 0.0205 -0.0625 0.0475 C 0 0 0 0 0 0 3.9886 -0.7465 -0.0047 Cl 0 0 0 0 0 0 -0.4987 2.1071 -2.6544 H 0 0 0 0 0 0 -1.5912 3.4128 -3.1047 H 0 0 0 0 0 0 -0.1573 3.7666 -2.1397 H 0 0 0 0 0 0 -4.2413 2.0444 3.0797 H 0 0 0 0 0 0 -6.3713 3.3273 2.9308 H 0 0 0 0 0 0 -4.6145 4.8558 -1.8282 H 0 0 0 0 0 0 -7.0345 5.2590 -0.0076 H 0 0 0 0 0 0 1.1079 3.1836 -0.0645 H 0 0 0 0 0 0 3.3065 2.0307 -0.0729 H 0 0 0 0 0 0 1.3239 -1.7879 0.0845 H 0 0 0 0 0 0 -0.8837 -0.6529 0.0912 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00136994 > 3.4181 > 9.71155e-05 > 1 > ZINC00136994-114 $$$$ ZINC00138207 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -3.5572 6.5773 0.1110 C 0 0 0 0 0 0 -2.4649 5.6868 -0.0342 O 0 0 0 0 0 0 -2.6597 4.3703 0.1667 C 0 0 0 0 0 0 -3.7518 3.8874 0.4690 O 0 0 0 0 0 0 -1.4196 3.5619 -0.0180 C 0 0 0 0 0 0 -0.1959 4.1526 -0.4136 C 0 0 0 0 0 0 0.9524 3.3589 -0.5915 C 0 0 0 0 0 0 0.8926 1.9710 -0.3708 C 0 0 0 0 0 0 -0.3123 1.3642 0.0406 C 0 0 0 0 0 0 -1.4678 2.1663 0.2033 C 0 0 0 0 0 0 -0.2996 -0.0454 0.2253 N 0 0 0 0 0 0 -1.1138 -0.8061 0.9808 C 0 0 0 0 0 0 -2.0875 -0.3899 1.6019 O 0 0 0 0 0 0 -0.8180 -2.2751 0.9805 C 0 0 0 0 0 0 -1.8740 -3.2072 1.0460 C 0 0 0 0 0 0 -1.5722 -4.5807 1.0719 C 0 0 0 0 0 0 -0.2205 -4.9698 1.0458 C 0 0 0 0 0 0 0.8007 -4.0886 1.0017 N 0 0 0 0 0 0 0.5008 -2.7741 0.9860 C 0 0 0 0 0 0 -3.0459 -5.9597 1.1434 Br 0 0 0 0 0 0 -3.2327 7.5992 -0.0835 H 0 0 0 0 0 0 -4.3542 6.3323 -0.5924 H 0 0 0 0 0 0 -3.9614 6.5342 1.1233 H 0 0 0 0 0 0 -0.1256 5.2166 -0.5902 H 0 0 0 0 0 0 1.8814 3.8174 -0.8985 H 0 0 0 0 0 0 1.7864 1.3812 -0.5129 H 0 0 0 0 0 0 -2.4109 1.7239 0.4917 H 0 0 0 0 0 0 0.4598 -0.5257 -0.2268 H 0 0 0 0 0 0 -2.9033 -2.8786 1.0706 H 0 0 0 0 0 0 0.0480 -6.0158 1.0621 H 0 0 0 0 0 0 1.3481 -2.1040 0.9677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 M END > ZINC00138207 > -16.4489 > 0.000118813 > 1 > ZINC00138207-115 $$$$ ZINC00139573 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.0313 3.4629 4.3664 C 0 0 0 0 0 0 -0.6019 2.5608 3.3079 C 0 0 0 0 0 0 -1.9930 2.2584 3.3203 C 0 0 0 0 0 0 -2.4929 1.4241 2.2903 C 0 0 0 0 0 0 -1.7210 0.8704 1.3321 N 0 0 0 0 0 0 -0.4084 1.1629 1.3259 C 0 0 0 0 0 0 0.2013 2.0022 2.2819 C 0 0 0 0 0 0 1.8981 2.3341 2.1751 Cl 0 0 0 0 0 0 0.3942 0.5306 0.2065 C 0 0 0 0 0 0 -3.8268 1.1068 2.2136 O 0 0 0 0 0 0 -4.5296 1.6041 1.1469 C 0 0 0 0 0 0 -4.9553 2.9498 1.1371 C 0 0 0 0 0 0 -5.6884 3.4498 0.0428 C 0 0 0 0 0 0 -6.0018 2.6067 -1.0402 C 0 0 0 0 0 0 -5.5838 1.2626 -1.0300 C 0 0 0 0 0 0 -4.8508 0.7608 0.0635 C 0 0 0 0 0 0 -6.7066 3.0879 -2.0902 F 0 0 0 0 0 0 -2.9205 2.8646 4.3379 C 0 0 0 0 0 0 -2.9066 4.0636 4.5873 O 0 0 0 0 0 0 -3.7290 2.0417 4.9957 N 0 0 0 0 0 0 -0.1295 4.5094 4.1067 H 0 0 0 0 0 0 -0.3995 3.2862 5.3515 H 0 0 0 0 0 0 1.1026 3.3023 4.4731 H 0 0 0 0 0 0 1.1851 -0.0969 0.6171 H 0 0 0 0 0 0 0.8510 1.3033 -0.4117 H 0 0 0 0 0 0 -0.2339 -0.0892 -0.4340 H 0 0 0 0 0 0 -4.7178 3.6016 1.9657 H 0 0 0 0 0 0 -6.0119 4.4800 0.0304 H 0 0 0 0 0 0 -5.8253 0.6203 -1.8636 H 0 0 0 0 0 0 -4.5228 -0.2684 0.0697 H 0 0 0 0 0 0 -3.7395 1.0545 4.7965 H 0 0 0 0 0 0 -4.3400 2.4427 5.6897 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00139573 > -22.4006 > 8.93213e-05 > 1 > ZINC00139573-116 $$$$ ZINC00140836 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 6.6607 5.4339 -0.8843 C 0 0 0 0 0 0 5.5736 4.5314 -0.7814 O 0 0 0 0 0 0 4.5627 4.8128 0.0601 C 0 0 0 0 0 0 4.5225 5.8278 0.7578 O 0 0 0 0 0 0 3.4944 3.7707 0.0614 C 0 0 0 0 0 0 2.3709 3.9323 0.9021 C 0 0 0 0 0 0 1.3464 2.9662 0.9278 C 0 0 0 0 0 0 1.4264 1.8140 0.1183 C 0 0 0 0 0 0 2.5447 1.6523 -0.7338 C 0 0 0 0 0 0 3.5687 2.6195 -0.7581 C 0 0 0 0 0 0 0.3457 0.8933 0.1862 N 0 0 0 0 0 0 0.2789 -0.3793 -0.2399 C 0 0 0 0 0 0 1.2228 -1.0257 -0.6891 O 0 0 0 0 0 0 -1.0547 -1.0388 -0.0252 C 0 0 0 0 0 0 -2.2628 -0.3215 -0.1930 C 0 0 0 0 0 0 -3.5034 -0.9640 -0.0036 C 0 0 0 0 0 0 -3.5584 -2.3312 0.3419 C 0 0 0 0 0 0 -2.3537 -3.0493 0.4989 C 0 0 0 0 0 0 -1.1121 -2.4096 0.3093 C 0 0 0 0 0 0 -4.9040 -3.0124 0.5539 C 0 0 0 0 0 0 -5.3211 -2.7777 1.7972 F 0 0 0 0 0 0 -5.8089 -2.5319 -0.2997 F 0 0 0 0 0 0 -4.8123 -4.3304 0.3727 F 0 0 0 0 0 0 6.3213 6.4143 -1.2211 H 0 0 0 0 0 0 7.1611 5.5505 0.0780 H 0 0 0 0 0 0 7.3883 5.0591 -1.6039 H 0 0 0 0 0 0 2.2915 4.8050 1.5358 H 0 0 0 0 0 0 0.5020 3.1208 1.5836 H 0 0 0 0 0 0 2.6399 0.7961 -1.3851 H 0 0 0 0 0 0 4.4102 2.4629 -1.4175 H 0 0 0 0 0 0 -0.4842 1.2200 0.6518 H 0 0 0 0 0 0 -2.2519 0.7196 -0.4827 H 0 0 0 0 0 0 -4.4233 -0.4112 -0.1296 H 0 0 0 0 0 0 -2.3821 -4.0966 0.7630 H 0 0 0 0 0 0 -0.1960 -2.9739 0.4222 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 M END > ZINC00140836 > 18.2222 > 6.26233e-05 > 1 > ZINC00140836-117 $$$$ ZINC00145330 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 7.1854 -3.2129 -0.0818 C 0 0 0 0 0 0 5.8456 -2.7523 -0.0682 O 0 0 0 0 0 0 5.6124 -1.4338 -0.0589 C 0 0 0 0 0 0 6.4824 -0.5615 -0.0610 O 0 0 0 0 0 0 4.1186 -1.1157 -0.0448 C 0 0 0 0 0 0 3.7726 0.6731 -0.0316 S 0 0 0 0 0 0 2.0216 0.5945 -0.0178 C 0 0 0 0 0 0 1.2822 1.7052 -0.0051 N 0 0 0 0 0 0 1.6159 2.6523 -0.0023 H 0 0 0 0 0 0 0.0158 1.2594 0.0025 C 0 0 0 0 0 0 -0.0286 -0.0795 -0.0051 N 0 0 0 0 0 0 1.2831 -0.5144 -0.0183 N 0 0 0 0 0 0 -1.1715 2.1190 0.0173 C 0 0 0 0 0 0 -1.0468 3.5285 0.0266 C 0 0 0 0 0 0 -2.1943 4.3469 0.0407 C 0 0 0 0 0 0 -3.4764 3.7666 0.0457 C 0 0 0 0 0 0 -3.6114 2.3661 0.0365 C 0 0 0 0 0 0 -2.4649 1.5471 0.0224 C 0 0 0 0 0 0 -4.8779 4.7706 0.0629 Cl 0 0 0 0 0 0 7.7241 -2.8671 0.8015 H 0 0 0 0 0 0 7.2045 -4.3026 -0.0881 H 0 0 0 0 0 0 7.7096 -2.8572 -0.9698 H 0 0 0 0 0 0 3.6683 -1.5759 0.8347 H 0 0 0 0 0 0 3.6540 -1.5657 -0.9222 H 0 0 0 0 0 0 -0.0755 3.9983 0.0232 H 0 0 0 0 0 0 -2.0948 5.4226 0.0478 H 0 0 0 0 0 0 -4.5953 1.9199 0.0402 H 0 0 0 0 0 0 -2.5830 0.4724 0.0154 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC00145330 > -23.5564 > 5.54533e-05 > 1 > ZINC00145330-118 $$$$ ZINC00145446 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.8580 -0.2201 -0.3608 C 0 0 0 0 0 0 3.5887 -0.8165 -0.1393 O 0 0 0 0 0 0 2.4889 0.0064 -0.0139 C 0 0 0 0 0 0 2.5445 1.4180 -0.1218 C 0 0 0 0 0 0 1.3795 2.1967 0.0171 C 0 0 0 0 0 0 0.1317 1.5821 0.2759 C 0 0 0 0 0 0 0.0745 0.1764 0.3702 C 0 0 0 0 0 0 1.2389 -0.6033 0.2311 C 0 0 0 0 0 0 1.1142 -2.3211 0.3632 Cl 0 0 0 0 0 0 -1.0896 2.3010 0.4099 N 0 0 0 0 0 0 -1.2748 3.6051 0.6872 C 0 0 0 0 0 0 -0.3782 4.3877 0.9902 O 0 0 0 0 0 0 -2.6994 4.0670 0.7246 C 0 0 0 0 0 0 -3.1004 5.0473 1.6555 C 0 0 0 0 0 0 -4.4368 5.4858 1.6535 C 0 0 0 0 0 0 -5.3207 4.9354 0.7076 C 0 0 0 0 0 0 -4.9462 4.0104 -0.2011 N 0 0 0 0 0 0 -3.6610 3.6032 -0.1970 C 0 0 0 0 0 0 -5.0689 6.8720 2.9791 Br 0 0 0 0 0 0 5.6157 -1.0012 -0.4214 H 0 0 0 0 0 0 4.8803 0.3333 -1.3005 H 0 0 0 0 0 0 5.1355 0.4445 0.4585 H 0 0 0 0 0 0 3.4723 1.9337 -0.3145 H 0 0 0 0 0 0 1.4706 3.2681 -0.0858 H 0 0 0 0 0 0 -0.8626 -0.3261 0.5582 H 0 0 0 0 0 0 -1.9262 1.7465 0.3294 H 0 0 0 0 0 0 -2.3981 5.4569 2.3676 H 0 0 0 0 0 0 -6.3545 5.2467 0.6785 H 0 0 0 0 0 0 -3.4011 2.8748 -0.9516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 M END > ZINC00145446 > -6.0558 > 0.000141291 > 1 > ZINC00145446-119 $$$$ ZINC00146439 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.5702 5.7079 0.3792 C 0 0 0 0 0 0 4.3696 6.8549 0.2005 C 0 0 0 0 0 0 3.7903 8.0587 -0.2428 C 0 0 0 0 0 0 2.4087 8.1175 -0.5037 C 0 0 0 0 0 0 1.6081 6.9715 -0.3261 C 0 0 0 0 0 0 2.1810 5.7538 0.1050 C 0 0 0 0 0 0 1.3040 4.5475 0.3027 C 0 0 0 0 0 0 0.1169 4.6857 0.5927 O 0 0 0 0 0 0 1.9163 3.3726 0.0845 N 0 0 0 0 0 0 1.4342 2.1026 0.1661 C 0 0 0 0 0 0 2.2113 0.9497 0.1828 C 0 0 0 0 0 0 1.4030 -0.2340 0.2060 C 0 0 0 0 0 0 0.0817 0.0162 0.2388 C 0 0 0 0 0 0 -0.2882 1.7032 0.2210 S 0 0 0 0 0 0 -0.7924 -1.1704 0.2442 C 0 0 0 0 0 0 0.2242 -2.3189 0.0266 C 0 0 0 0 0 0 1.6468 -1.7073 0.1815 C 0 0 0 0 0 0 3.7092 0.9651 0.1398 C 0 0 0 0 0 0 4.3623 1.9034 -0.3084 O 0 0 0 0 0 0 4.3137 -0.0708 0.7073 N 0 0 0 0 0 0 4.7715 9.4603 -0.4596 Cl 0 0 0 0 0 0 4.0374 4.8004 0.7346 H 0 0 0 0 0 0 5.4290 6.8146 0.4073 H 0 0 0 0 0 0 1.9627 9.0430 -0.8372 H 0 0 0 0 0 0 0.5459 7.0256 -0.5221 H 0 0 0 0 0 0 2.8965 3.4382 -0.1565 H 0 0 0 0 0 0 -1.3031 -1.2616 1.2035 H 0 0 0 0 0 0 -1.5415 -1.1241 -0.5472 H 0 0 0 0 0 0 0.0520 -3.1641 0.6938 H 0 0 0 0 0 0 0.1134 -2.6898 -0.9933 H 0 0 0 0 0 0 2.1014 -2.0415 1.1141 H 0 0 0 0 0 0 2.2993 -2.0015 -0.6416 H 0 0 0 0 0 0 3.7599 -0.7959 1.1299 H 0 0 0 0 0 0 5.3202 -0.0808 0.7310 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00146439 > 11.5322 > 0.000101042 > 1 > ZINC00146439-120 $$$$ ZINC00146639 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 7.4426 5.3979 -0.6727 C 0 0 0 0 0 0 7.2738 4.2405 0.1061 C 0 0 0 0 0 0 5.9866 3.7132 0.3220 C 0 0 0 0 0 0 4.8429 4.3370 -0.2395 C 0 0 0 0 0 0 5.0251 5.5028 -1.0350 C 0 0 0 0 0 0 6.3191 6.0220 -1.2425 C 0 0 0 0 0 0 3.7152 6.3152 -1.8233 Cl 0 0 0 0 0 0 3.4690 3.7846 0.0411 C 0 0 0 0 0 0 2.5391 4.5286 0.3476 O 0 0 0 0 0 0 3.3589 2.4477 -0.0667 N 0 0 0 0 0 0 2.2083 1.6335 0.1025 C 0 0 0 0 0 0 2.4187 0.2791 0.4752 C 0 0 0 0 0 0 1.3322 -0.6091 0.6446 C 0 0 0 0 0 0 0.0399 -0.1082 0.4199 C 0 0 0 0 0 0 -0.1747 1.2028 0.0426 C 0 0 0 0 0 0 0.8883 2.1049 -0.1295 C 0 0 0 0 0 0 -1.6198 1.4031 -0.1223 C 0 0 0 0 0 0 -2.1917 2.4361 -0.4598 O 0 0 0 0 0 0 -2.2171 0.2141 0.1642 O 0 0 0 0 0 0 -1.2826 -0.8055 0.5188 C 0 0 0 0 0 0 5.8697 2.5881 1.0699 F 0 0 0 0 0 0 8.4304 5.8038 -0.8370 H 0 0 0 0 0 0 8.1325 3.7524 0.5441 H 0 0 0 0 0 0 6.4465 6.9068 -1.8502 H 0 0 0 0 0 0 4.2348 1.9626 -0.1830 H 0 0 0 0 0 0 3.4209 -0.0877 0.6451 H 0 0 0 0 0 0 1.4913 -1.6371 0.9363 H 0 0 0 0 0 0 0.6771 3.1203 -0.4354 H 0 0 0 0 0 0 -1.3366 -1.6432 -0.1768 H 0 0 0 0 0 0 -1.4616 -1.1628 1.5332 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00146639 > 31.7129 > 0.000193953 > 1 > ZINC00146639-121 $$$$ ZINC00147012 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.4514 1.0998 -0.2016 C 0 0 0 0 0 0 1.3695 1.9914 -0.3280 C 0 0 0 0 0 0 0.0554 1.5026 -0.4368 C 0 0 0 0 0 0 -0.1784 0.1041 -0.3967 C 0 0 0 0 0 0 0.9080 -0.7847 -0.2803 C 0 0 0 0 0 0 2.2331 -0.2944 -0.1722 C 0 0 0 0 0 0 3.3820 -1.1264 -0.0621 N 0 0 0 0 0 0 3.4688 -2.4312 0.2526 C 0 0 0 0 0 0 2.5200 -3.1581 0.5335 O 0 0 0 0 0 0 4.8745 -2.9610 0.2738 C 0 0 0 0 0 0 5.8465 -2.3056 1.0639 C 0 0 0 0 0 0 7.1660 -2.7938 1.1299 C 0 0 0 0 0 0 7.5410 -3.9497 0.4089 C 0 0 0 0 0 0 6.5681 -4.6035 -0.3790 C 0 0 0 0 0 0 5.2462 -4.1227 -0.4513 C 0 0 0 0 0 0 4.1376 -4.9678 -1.4758 Cl 0 0 0 0 0 0 8.9230 -4.4645 0.4754 N 0 3 0 0 0 0 9.7327 -3.8556 1.1671 O 0 0 0 0 0 0 9.1971 -5.4722 -0.1676 O 0 5 0 0 0 0 -1.4530 -0.4087 -0.4821 O 0 0 0 0 0 0 -2.4861 0.5382 -0.2361 C 0 0 0 0 0 0 -2.1998 1.8238 -1.0273 C 0 0 0 0 0 0 -0.9788 2.3995 -0.5753 O 0 0 0 0 0 0 3.4503 1.5035 -0.1260 H 0 0 0 0 0 0 1.5453 3.0566 -0.3515 H 0 0 0 0 0 0 0.6912 -1.8421 -0.2770 H 0 0 0 0 0 0 4.2670 -0.6757 -0.2244 H 0 0 0 0 0 0 5.5780 -1.4342 1.6450 H 0 0 0 0 0 0 7.8929 -2.2824 1.7459 H 0 0 0 0 0 0 6.8350 -5.4868 -0.9415 H 0 0 0 0 0 0 -3.4398 0.1076 -0.5414 H 0 0 0 0 0 0 -2.5520 0.7462 0.8329 H 0 0 0 0 0 0 -2.1378 1.6152 -2.0964 H 0 0 0 0 0 0 -3.0045 2.5452 -0.8848 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00147012 > 25.2732 > 6.5003e-05 > 1 > ZINC00147012-122 $$$$ ZINC00147704 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 4.4153 -1.5760 -0.1132 C 0 0 0 0 0 0 3.2084 -2.0693 0.4330 C 0 0 0 0 0 0 2.6648 -1.3912 1.5347 C 0 0 0 0 0 0 3.2677 -0.2695 2.0645 C 0 0 0 0 0 0 4.4567 0.2509 1.5312 C 0 0 0 0 0 0 5.0441 -0.4282 0.4368 C 0 0 0 0 0 0 6.3857 0.0267 -0.1016 C 0 0 0 0 0 0 7.4332 -0.9654 0.1470 N 0 0 2 0 0 0 8.2672 -0.9532 1.6448 S 0 0 0 0 0 0 9.3238 -1.9670 1.5403 O 0 0 0 0 0 0 8.5895 0.4488 1.9456 O 0 0 0 0 0 0 7.0358 -1.5234 2.8116 C 0 0 0 0 0 0 6.7160 -0.7421 3.9399 C 0 0 0 0 0 0 5.6905 -1.1665 4.8094 C 0 0 0 0 0 0 4.9911 -2.3616 4.5461 C 0 0 0 0 0 0 5.3259 -3.1441 3.4190 C 0 0 0 0 0 0 6.3549 -2.7274 2.5537 C 0 0 0 0 0 0 4.4695 -4.6041 3.0817 Cl 0 0 0 0 0 0 3.9948 -2.7473 5.3784 F 0 0 0 0 0 0 2.5588 0.1654 3.1359 O 0 0 0 0 0 0 1.4904 -0.7362 3.2798 C 0 0 0 0 0 0 1.5544 -1.6919 2.2528 O 0 0 0 0 0 0 4.8751 -2.0969 -0.9408 H 0 0 0 0 0 0 2.7297 -2.9523 0.0358 H 0 0 0 0 0 0 4.9224 1.1178 1.9766 H 0 0 0 0 0 0 6.2914 0.1783 -1.1774 H 0 0 0 0 0 0 6.6735 0.9910 0.3214 H 0 0 0 0 0 0 8.1004 -1.0417 -0.6181 H 0 0 0 0 0 0 7.2434 0.1835 4.1209 H 0 0 0 0 0 0 5.4258 -0.5716 5.6709 H 0 0 0 0 0 0 6.6062 -3.3059 1.6775 H 0 0 0 0 0 0 0.5433 -0.1983 3.2227 H 0 0 0 0 0 0 1.5636 -1.2378 4.2461 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00147704 > -18.6719 > 0.000144053 > 1 > 8_R_9_7_28 > 8_R_9_7_28 > ZINC00147704-123 $$$$ ZINC00151884 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 7.3259 -0.3489 5.6755 C 0 0 0 0 0 0 5.9103 0.1832 5.9204 C 0 0 0 0 0 0 5.0668 0.1330 4.6625 C 0 0 0 0 0 0 4.2664 -0.9865 4.3790 C 0 0 0 0 0 0 3.5132 -0.9876 3.1934 C 0 0 0 0 0 0 3.5233 0.0352 2.3168 N 0 0 0 0 0 0 4.3031 1.1021 2.5733 C 0 0 0 0 0 0 5.0843 1.1974 3.7421 C 0 0 0 0 0 0 4.3094 2.1248 1.7058 N 0 0 0 0 0 0 3.8892 2.1805 0.0355 S 0 0 0 0 0 0 4.9276 1.4252 -0.6804 O 0 0 0 0 0 0 3.6600 3.6064 -0.2422 O 0 0 0 0 0 0 2.3307 1.3559 -0.1835 C 0 0 0 0 0 0 1.0968 1.8531 0.1500 C 0 0 0 0 0 0 0.0387 0.9394 -0.1367 C 0 0 0 0 0 0 0.5037 -0.2264 -0.6833 C 0 0 0 0 0 0 2.2334 -0.2455 -0.8704 S 0 0 0 0 0 0 -0.4015 -1.5989 -1.1785 Cl 0 0 0 0 0 0 7.9219 -0.3087 6.5872 H 0 0 0 0 0 0 7.3014 -1.3853 5.3373 H 0 0 0 0 0 0 7.8398 0.2378 4.9135 H 0 0 0 0 0 0 5.9549 1.2106 6.2838 H 0 0 0 0 0 0 5.4243 -0.3981 6.7051 H 0 0 0 0 0 0 4.2263 -1.8337 5.0483 H 0 0 0 0 0 0 2.8837 -1.8286 2.9428 H 0 0 0 0 0 0 5.6992 2.0644 3.9334 H 0 0 0 0 0 0 4.8809 2.9048 1.9707 H 0 0 0 0 0 0 0.9344 2.8276 0.5860 H 0 0 0 0 0 0 -0.9995 1.1599 0.0628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 M END > ZINC00151884 > -67.1537 > 8.50108e-05 > 1 > ZINC00151884-124 $$$$ ZINC00159976 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.2546 -5.0157 0.2856 C 0 0 0 0 0 0 3.1862 -6.0714 0.3364 C 0 0 0 0 0 0 2.8267 -7.3498 -0.1249 C 0 0 0 0 0 0 1.5362 -7.5700 -0.6377 C 0 0 0 0 0 0 0.6059 -6.5129 -0.6869 C 0 0 0 0 0 0 0.9513 -5.2222 -0.2218 C 0 0 0 0 0 0 0.0010 -4.1111 -0.2727 C 0 0 0 0 0 0 0.2630 -2.7640 -0.3059 C 0 0 0 0 0 0 -0.9295 -1.9721 -0.3345 C 0 0 0 0 0 0 -2.0934 -2.7061 -0.3294 C 0 0 0 0 0 0 -1.7233 -4.4182 -0.2775 S 0 0 0 0 0 0 -3.5199 -2.2911 -0.3556 C 0 0 0 0 0 0 -3.8286 -1.1045 -0.3844 O 0 0 0 0 0 0 -4.4615 -3.2293 -0.3478 N 0 0 0 0 0 0 -0.9739 -0.5512 -0.3779 N 0 0 0 0 0 0 0.0255 0.3416 -0.2940 C 0 0 0 0 0 0 1.2079 0.0458 -0.1377 O 0 0 0 0 0 0 -0.3565 1.8200 -0.3688 C 0 0 0 0 0 0 -1.9203 2.0831 -1.1965 Cl 0 0 0 0 0 0 3.7198 -8.3649 -0.0770 F 0 0 0 0 0 0 2.5491 -4.0423 0.6490 H 0 0 0 0 0 0 4.1779 -5.9032 0.7291 H 0 0 0 0 0 0 1.2643 -8.5517 -0.9956 H 0 0 0 0 0 0 -0.3742 -6.7061 -1.0955 H 0 0 0 0 0 0 1.2570 -2.3433 -0.3164 H 0 0 0 0 0 0 -4.2116 -4.2041 -0.3228 H 0 0 0 0 0 0 -5.4236 -2.9301 -0.3671 H 0 0 0 0 0 0 -1.9062 -0.1606 -0.4816 H 0 0 0 0 0 0 -0.4275 2.2348 0.6363 H 0 0 0 0 0 0 0.4099 2.3723 -0.9125 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00159976 > -15.6971 > 9.18666e-05 > 1 > ZINC00159976-125 $$$$ ZINC00159982 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 5.6150 7.3517 -0.6017 C 0 0 0 0 0 0 4.3365 7.1528 -0.0164 O 0 0 0 0 0 0 3.8240 5.8746 0.0048 C 0 0 0 0 0 0 2.5593 5.7033 0.5980 C 0 0 0 0 0 0 1.9579 4.4319 0.6637 C 0 0 0 0 0 0 2.6085 3.2959 0.1325 C 0 0 0 0 0 0 3.8797 3.4688 -0.4574 C 0 0 0 0 0 0 4.4835 4.7396 -0.5250 C 0 0 0 0 0 0 2.0041 1.9650 0.1976 C 0 0 0 0 0 0 2.6257 0.7414 0.1597 C 0 0 0 0 0 0 1.6998 -0.3482 0.2329 C 0 0 0 0 0 0 0.3825 0.0384 0.3219 C 0 0 0 0 0 0 0.2666 1.7863 0.3269 S 0 0 0 0 0 0 -0.8704 -0.7505 0.4328 C 0 0 0 0 0 0 -0.8368 -1.9549 0.6613 O 0 0 0 0 0 0 -2.0320 -0.1342 0.2383 N 0 0 0 0 0 0 2.0455 -1.7277 0.2268 N 0 0 0 0 0 0 3.2456 -2.3116 0.0792 C 0 0 0 0 0 0 4.3008 -1.7007 -0.0742 O 0 0 0 0 0 0 3.2827 -3.8389 0.1280 C 0 0 0 0 0 0 1.7232 -4.5750 -0.3468 Cl 0 0 0 0 0 0 5.6180 7.0742 -1.6566 H 0 0 0 0 0 0 5.8793 8.4072 -0.5383 H 0 0 0 0 0 0 6.3863 6.7869 -0.0763 H 0 0 0 0 0 0 2.0465 6.5597 1.0105 H 0 0 0 0 0 0 0.9923 4.3418 1.1370 H 0 0 0 0 0 0 4.4034 2.6211 -0.8735 H 0 0 0 0 0 0 5.4543 4.8148 -0.9897 H 0 0 0 0 0 0 3.6949 0.6109 0.0906 H 0 0 0 0 0 0 -2.0583 0.8505 0.0298 H 0 0 0 0 0 0 -2.8734 -0.6851 0.2992 H 0 0 0 0 0 0 1.2572 -2.3609 0.3257 H 0 0 0 0 0 0 4.0516 -4.2120 -0.5485 H 0 0 0 0 0 0 3.5251 -4.1712 1.1369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00159982 > -12.8383 > 7.47401e-05 > 1 > ZINC00159982-126 $$$$ ZINC00159989 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -2.5045 1.9111 -0.1322 C 0 0 0 0 0 0 -1.0737 2.3067 0.0645 C 0 0 0 0 0 0 -0.6411 3.5937 0.2999 C 0 0 0 0 0 0 1.1033 3.7006 0.4812 S 0 0 0 0 0 0 1.2340 1.9877 0.2339 C 0 0 0 0 0 0 0.0270 1.4007 0.0322 C 0 0 0 0 0 0 -0.0608 0.0171 -0.1878 N 0 0 0 0 0 0 1.0378 -0.6963 -0.2093 C 0 0 0 0 0 0 2.3120 -0.0896 0.0313 N 0 0 0 0 0 0 2.4878 1.2388 0.2477 C 0 0 0 0 0 0 3.5839 1.7677 0.4511 O 0 0 0 0 0 0 3.4566 -0.8888 0.1113 N 0 0 0 0 0 0 0.8888 -2.1654 -0.4642 C 0 0 0 0 0 0 -0.0456 -2.9158 0.2852 C 0 0 0 0 0 0 -0.2071 -4.2946 0.0414 C 0 0 0 0 0 0 0.5577 -4.9290 -0.9562 C 0 0 0 0 0 0 1.4820 -4.1845 -1.7138 C 0 0 0 0 0 0 1.6447 -2.8055 -1.4724 C 0 0 0 0 0 0 0.3593 -6.6158 -1.2527 Cl 0 0 0 0 0 0 -2.8229 1.2053 0.6352 H 0 0 0 0 0 0 -3.1735 2.7705 -0.0902 H 0 0 0 0 0 0 -2.6460 1.4286 -1.0995 H 0 0 0 0 0 0 -1.2345 4.4931 0.3789 H 0 0 0 0 0 0 4.2590 -0.2598 0.0503 H 0 0 0 0 0 0 3.4874 -1.3225 1.0314 H 0 0 0 0 0 0 -0.6416 -2.4344 1.0478 H 0 0 0 0 0 0 -0.9197 -4.8673 0.6169 H 0 0 0 0 0 0 2.0642 -4.6727 -2.4817 H 0 0 0 0 0 0 2.3526 -2.2402 -2.0622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00159989 > 25.6982 > 9.76401e-05 > 1 > ZINC00159989-127 $$$$ ZINC00160007 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.1183 -0.6970 0.0412 C 0 0 0 0 0 0 0.0196 0.0573 0.4973 C 0 0 0 0 0 0 0.0756 1.4649 0.4788 C 0 0 0 0 0 0 1.2330 2.1232 0.0114 C 0 0 0 0 0 0 2.3263 1.3638 -0.4592 C 0 0 0 0 0 0 2.2698 -0.0438 -0.4400 C 0 0 0 0 0 0 1.2801 3.5357 -0.0051 N 0 0 0 0 0 0 2.2474 4.3896 0.5192 C 0 0 0 0 0 0 1.8231 5.6429 0.1745 C 0 0 0 0 0 0 0.5911 5.4916 -0.5082 C 0 0 0 0 0 0 0.2575 4.2163 -0.5901 N 0 0 0 0 0 0 2.5608 6.9186 0.3964 C 0 0 0 0 0 0 3.7890 6.9589 0.3663 O 0 0 0 0 0 0 1.8124 7.9899 0.6645 N 0 0 0 0 0 0 2.4304 9.2209 0.9097 N 0 0 0 0 0 0 1.6835 10.2957 1.1754 C 0 0 0 0 0 0 0.4554 10.2304 1.2077 O 0 0 0 0 0 0 2.3843 11.6280 1.4449 C 0 0 0 0 0 0 4.1641 11.5186 1.2911 Cl 0 0 0 0 0 0 3.4669 3.9309 1.2761 C 0 0 0 0 0 0 4.4827 3.6735 0.4527 F 0 0 0 0 0 0 3.8803 4.8377 2.1609 F 0 0 0 0 0 0 3.2345 2.8265 1.9851 F 0 0 0 0 0 0 1.0745 -1.7767 0.0534 H 0 0 0 0 0 0 -0.8679 -0.4421 0.8579 H 0 0 0 0 0 0 -0.7695 2.0448 0.8211 H 0 0 0 0 0 0 3.2068 1.8552 -0.8456 H 0 0 0 0 0 0 3.1083 -0.6226 -0.7996 H 0 0 0 0 0 0 -0.0506 6.2412 -0.9490 H 0 0 0 0 0 0 0.8052 8.0555 0.7447 H 0 0 0 0 0 0 3.4422 9.1640 0.8594 H 0 0 0 0 0 0 2.0283 12.3796 0.7406 H 0 0 0 0 0 0 2.1506 11.9689 2.4533 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 M END > ZINC00160007 > -27.3307 > 5.77236e-05 > 1 > ZINC00160007-128 $$$$ ZINC00163239 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 9.0447 -1.8079 -3.7802 C 0 0 0 0 0 0 7.7547 -1.4069 -3.2400 N 0 0 0 0 0 0 7.4629 -0.1048 -2.8997 C 0 0 0 0 0 0 8.2158 0.8615 -2.9987 O 0 0 0 0 0 0 6.2200 -0.0600 -2.4408 O 0 0 0 0 0 0 5.6891 1.1883 -2.0245 C 0 0 0 0 0 0 4.2778 1.0713 -1.5284 C 0 0 0 0 0 0 3.4564 2.0412 -1.0378 C 0 0 0 0 0 0 2.2671 1.4045 -0.7304 N 0 0 0 0 0 0 2.3671 0.0859 -1.0430 N 0 0 0 0 0 0 3.5601 -0.1274 -1.5127 N 0 0 0 0 0 0 1.0623 1.9202 -0.1946 C 0 0 0 0 0 0 -0.1794 1.5511 -0.7606 C 0 0 0 0 0 0 -1.3817 2.0551 -0.2257 C 0 0 0 0 0 0 -1.3514 2.9265 0.8795 C 0 0 0 0 0 0 -0.1186 3.2928 1.4519 C 0 0 0 0 0 0 1.0848 2.7898 0.9187 C 0 0 0 0 0 0 -2.8230 3.5421 1.5331 Cl 0 0 0 0 0 0 3.6656 3.7365 -0.8127 Cl 0 0 0 0 0 0 9.2510 -1.2831 -4.7142 H 0 0 0 0 0 0 9.8455 -1.5782 -3.0755 H 0 0 0 0 0 0 9.0582 -2.8797 -3.9781 H 0 0 0 0 0 0 7.0198 -2.0828 -3.0954 H 0 0 0 0 0 0 5.7298 1.8894 -2.8593 H 0 0 0 0 0 0 6.3232 1.6017 -1.2388 H 0 0 0 0 0 0 -0.2145 0.8847 -1.6105 H 0 0 0 0 0 0 -2.3291 1.7743 -0.6622 H 0 0 0 0 0 0 -0.0977 3.9592 2.3019 H 0 0 0 0 0 0 2.0240 3.0717 1.3720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC00163239 > -11.3988 > 0.000147149 > 1 > ZINC00163239-129 $$$$ ZINC00165786 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 4.8050 -4.0240 -1.3779 C 0 0 0 0 0 0 4.6667 -3.0825 -0.3240 O 0 0 0 0 0 0 3.5683 -2.2516 -0.3339 C 0 0 0 0 0 0 3.4685 -1.3137 0.7115 C 0 0 0 0 0 0 2.3812 -0.4225 0.7846 C 0 0 0 0 0 0 1.3695 -0.4515 -0.2033 C 0 0 0 0 0 0 1.4583 -1.3983 -1.2446 C 0 0 0 0 0 0 2.5478 -2.2879 -1.3152 C 0 0 0 0 0 0 0.2303 0.3969 -0.1847 N 0 0 0 0 0 0 0.0821 1.6061 0.3890 C 0 0 0 0 0 0 0.9711 2.1864 1.0094 O 0 0 0 0 0 0 -1.2830 2.2289 0.2478 C 0 0 0 0 0 0 -1.8426 2.9617 1.3235 C 0 0 0 0 0 0 -3.0938 3.5869 1.1827 C 0 0 0 0 0 0 -3.8037 3.4867 -0.0261 C 0 0 0 0 0 0 -3.2756 2.7526 -1.1112 C 0 0 0 0 0 0 -2.0080 2.1318 -0.9696 C 0 0 0 0 0 0 -1.4737 1.4414 -2.0090 F 0 0 0 0 0 0 -4.0539 2.6488 -2.3623 N 0 3 0 0 0 0 -4.8596 3.5419 -2.6055 O 0 0 0 0 0 0 -3.8916 1.6684 -3.0799 O 0 5 0 0 0 0 -1.2079 3.0641 2.5150 F 0 0 0 0 0 0 4.8727 -3.5297 -2.3479 H 0 0 0 0 0 0 5.7236 -4.5927 -1.2335 H 0 0 0 0 0 0 3.9767 -4.7336 -1.3895 H 0 0 0 0 0 0 4.2370 -1.2789 1.4697 H 0 0 0 0 0 0 2.3425 0.2702 1.6124 H 0 0 0 0 0 0 0.6948 -1.4473 -2.0074 H 0 0 0 0 0 0 2.5770 -2.9901 -2.1337 H 0 0 0 0 0 0 -0.5402 0.1075 -0.7675 H 0 0 0 0 0 0 -3.5072 4.1428 2.0125 H 0 0 0 0 0 0 -4.7662 3.9695 -0.1190 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00165786 > 23.6354 > 0.000164441 > 1 > ZINC00165786-130 $$$$ ZINC00166080 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 7.1689 6.9796 -0.4849 C 0 0 0 0 0 0 6.3152 5.8573 -0.1454 N 0 0 0 0 0 0 4.9834 5.6362 -0.4600 C 0 0 0 0 0 0 4.6530 4.4342 0.1015 C 0 0 0 0 0 0 5.8343 3.9721 0.7384 C 0 0 0 0 0 0 6.8369 4.8250 0.5698 N 0 0 0 0 0 0 3.3055 3.7972 0.1591 C 0 0 0 0 0 0 2.3189 4.4790 0.4178 O 0 0 0 0 0 0 3.2939 2.4749 -0.0847 N 0 0 0 0 0 0 2.1867 1.5811 -0.1074 C 0 0 0 0 0 0 2.4665 0.2032 0.0139 C 0 0 0 0 0 0 1.4233 -0.7419 -0.0152 C 0 0 0 0 0 0 0.0888 -0.3239 -0.1754 C 0 0 0 0 0 0 -0.2025 1.0507 -0.3119 C 0 0 0 0 0 0 0.8425 1.9958 -0.2816 C 0 0 0 0 0 0 -1.8277 1.5977 -0.5239 Cl 0 0 0 0 0 0 -1.1648 -1.5120 -0.2076 Cl 0 0 0 0 0 0 4.1088 6.4884 -1.2200 N 0 3 0 0 0 0 3.2667 5.9694 -1.9462 O 0 0 0 0 0 0 4.2955 7.6993 -1.1620 O 0 5 0 0 0 0 7.0925 7.1942 -1.5510 H 0 0 0 0 0 0 6.8571 7.8595 0.0785 H 0 0 0 0 0 0 8.2094 6.7566 -0.2446 H 0 0 0 0 0 0 5.9926 3.0775 1.3237 H 0 0 0 0 0 0 4.1957 2.0565 -0.2449 H 0 0 0 0 0 0 3.4818 -0.1454 0.1382 H 0 0 0 0 0 0 1.6435 -1.7946 0.0849 H 0 0 0 0 0 0 0.5817 3.0363 -0.4045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 28 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00166080 > 9.07908 > 6.0647e-05 > 1 > ZINC00166080-131 $$$$ ZINC00166591 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -5.4845 0.5509 4.1835 C 0 0 0 0 0 0 -4.2267 0.9350 3.4318 C 0 0 0 0 0 0 -3.5634 2.1419 3.7308 C 0 0 0 0 0 0 -2.3920 2.4972 3.0349 C 0 0 0 0 0 0 -1.8684 1.6465 2.0392 C 0 0 0 0 0 0 -2.5403 0.4413 1.7367 C 0 0 0 0 0 0 -3.7118 0.0862 2.4318 C 0 0 0 0 0 0 -0.7399 2.0046 1.4022 N 0 0 0 0 0 0 0.4631 1.0005 0.6908 S 0 0 0 0 0 0 1.6677 1.8365 0.6134 O 0 0 0 0 0 0 -0.1496 0.4259 -0.5157 O 0 0 0 0 0 0 0.7856 -0.3092 1.8435 C 0 0 0 0 0 0 1.2466 -0.2533 3.1329 C 0 0 0 0 0 0 1.3450 -1.5202 3.7030 N 0 0 0 0 0 0 0.9402 -2.3025 2.7425 C 0 0 0 0 0 0 0.5795 -1.6552 1.5712 N 0 0 0 0 0 0 0.1479 -2.4401 0.5349 C 0 0 0 0 0 0 0.1255 -3.7843 0.7946 C 0 0 0 0 0 0 0.6856 -4.0177 2.4359 S 0 0 0 0 0 0 1.6422 1.1509 4.0046 Cl 0 0 0 0 0 0 -6.0378 1.4370 4.4961 H 0 0 0 0 0 0 -6.1436 -0.0525 3.5587 H 0 0 0 0 0 0 -5.2299 -0.0265 5.0725 H 0 0 0 0 0 0 -3.9480 2.8000 4.4966 H 0 0 0 0 0 0 -1.8965 3.4244 3.2840 H 0 0 0 0 0 0 -2.1753 -0.2193 0.9645 H 0 0 0 0 0 0 -4.2142 -0.8393 2.1903 H 0 0 0 0 0 0 -0.3996 2.9348 1.5852 H 0 0 0 0 0 0 -0.1384 -1.9790 -0.4016 H 0 0 0 0 0 0 -0.1621 -4.6208 0.1707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 M END > ZINC00166591 > -16.2692 > 9.25892e-05 > 1 > ZINC00166591-132 $$$$ ZINC00167623 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.7834 6.1003 -1.0203 C 0 0 0 0 0 0 1.2625 5.7813 0.3923 C 0 0 1 0 0 0 1.9993 5.2059 0.9529 H 0 0 0 0 0 0 1.0334 7.0712 1.1662 C 0 0 0 0 0 0 -0.1901 7.7023 1.2063 C 0 0 0 0 0 0 -0.3001 8.9056 1.9391 C 0 0 0 0 0 0 0.7045 9.4790 2.5877 N 0 0 0 0 0 0 1.8960 8.8604 2.5313 C 0 0 0 0 0 0 2.0736 7.6580 1.8245 N 0 0 0 0 0 0 3.3691 7.2481 1.9203 N 0 0 0 0 0 0 3.8868 8.2088 2.6634 C 0 0 0 0 0 0 3.0637 9.2028 3.0704 N 0 0 0 0 0 0 5.2271 8.2128 3.0236 N 0 0 0 0 0 0 0.0454 5.0381 0.2998 O 0 0 0 0 0 0 0.0661 3.7047 -0.0551 C 0 0 0 0 0 0 1.2396 2.9245 -0.2128 C 0 0 0 0 0 0 1.1488 1.5668 -0.5755 C 0 0 0 0 0 0 -0.1102 0.9713 -0.7792 C 0 0 0 0 0 0 -1.2876 1.7306 -0.6158 C 0 0 0 0 0 0 -1.1865 3.0914 -0.2583 C 0 0 0 0 0 0 -2.6555 1.1024 -0.8399 C 0 0 0 0 0 0 -2.6105 -0.2201 -0.6744 F 0 0 0 0 0 0 -3.5452 1.6037 0.0175 F 0 0 0 0 0 0 -3.0597 1.3663 -2.0814 F 0 0 0 0 0 0 1.0622 6.7016 -1.5739 H 0 0 0 0 0 0 2.7165 6.6625 -0.9704 H 0 0 0 0 0 0 1.9773 5.2003 -1.6016 H 0 0 0 0 0 0 -1.0472 7.2759 0.6923 H 0 0 0 0 0 0 -1.2560 9.4190 1.9917 H 0 0 0 0 0 0 5.7791 7.3876 2.8527 H 0 0 0 0 0 0 5.5365 8.8790 3.7142 H 0 0 0 0 0 0 2.2259 3.3375 -0.0660 H 0 0 0 0 0 0 2.0481 0.9800 -0.6979 H 0 0 0 0 0 0 -0.1751 -0.0697 -1.0612 H 0 0 0 0 0 0 -2.0889 3.6731 -0.1404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 M END > ZINC00167623 > 2_S_14_4_1_3 > -51.356 > 0.000222822 > 1 > 2_S_14_4_1_3 > 2_S_14_4_1_3 > ZINC00167623-133 $$$$ ZINC00167624 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.1186 6.0204 1.6288 C 0 0 0 0 0 0 1.1411 5.9130 0.0919 C 0 0 2 0 0 0 2.0985 5.4979 -0.2214 H 0 0 0 0 0 0 1.0532 7.2913 -0.5551 C 0 0 0 0 0 0 2.1318 7.8612 -1.1970 C 0 0 0 0 0 0 1.9706 9.1409 -1.7748 C 0 0 0 0 0 0 0.8477 9.8423 -1.7355 N 0 0 0 0 0 0 -0.1955 9.2839 -1.0990 C 0 0 0 0 0 0 -0.1079 8.0127 -0.5028 N 0 0 0 0 0 0 -1.2989 7.6986 0.0810 N 0 0 0 0 0 0 -2.0167 8.7698 -0.1959 C 0 0 0 0 0 0 -1.4227 9.7591 -0.9019 N 0 0 0 0 0 0 -3.3351 8.8943 0.2194 N 0 0 0 0 0 0 0.0971 5.0655 -0.3833 O 0 0 0 0 0 0 0.1381 3.7049 -0.1639 C 0 0 0 0 0 0 1.2742 2.9908 0.2929 C 0 0 0 0 0 0 1.2104 1.5963 0.4791 C 0 0 0 0 0 0 0.0179 0.9003 0.2053 C 0 0 0 0 0 0 -1.1174 1.5944 -0.2626 C 0 0 0 0 0 0 -1.0458 2.9920 -0.4398 C 0 0 0 0 0 0 -2.4117 0.8492 -0.5552 C 0 0 0 0 0 0 -2.1625 -0.4117 -0.9113 F 0 0 0 0 0 0 -3.1711 0.8432 0.5392 F 0 0 0 0 0 0 -3.0848 1.4389 -1.5437 F 0 0 0 0 0 0 0.1741 6.4347 1.9817 H 0 0 0 0 0 0 1.2446 5.0528 2.1114 H 0 0 0 0 0 0 1.9178 6.6705 1.9846 H 0 0 0 0 0 0 3.0812 7.3394 -1.2693 H 0 0 0 0 0 0 2.8040 9.6076 -2.2921 H 0 0 0 0 0 0 -3.8029 8.0725 0.5675 H 0 0 0 0 0 0 -3.8872 9.6400 -0.1742 H 0 0 0 0 0 0 2.2083 3.4838 0.5119 H 0 0 0 0 0 0 2.0780 1.0582 0.8332 H 0 0 0 0 0 0 -0.0300 -0.1690 0.3530 H 0 0 0 0 0 0 -1.9165 3.5283 -0.7887 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 M END > ZINC00167624 > 2_R_14_4_1_3 > -46.3597 > 7.6316e-05 > 1 > 2_R_14_4_1_3 > 2_R_14_4_1_3 > ZINC00167624-134 $$$$ ZINC00167923 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.5918 2.5791 1.2424 C 0 0 0 0 0 0 -1.1772 2.1953 -0.1886 C 0 0 2 0 0 0 -1.9443 1.5157 -0.5594 H 0 0 0 0 0 0 0.1381 1.4260 -0.2169 C 0 0 0 0 0 0 0.1927 0.0994 -0.5857 C 0 0 0 0 0 0 1.4515 -0.5425 -0.6012 C 0 0 0 0 0 0 2.5935 0.0443 -0.2747 N 0 0 0 0 0 0 2.5299 1.3366 0.0880 C 0 0 0 0 0 0 1.3118 2.0391 0.1234 N 0 0 0 0 0 0 1.5340 3.3196 0.5317 N 0 0 0 0 0 0 2.8402 3.3142 0.7115 C 0 0 0 0 0 0 3.5043 2.1620 0.4629 N 0 0 0 0 0 0 3.5228 4.4425 1.1441 N 0 0 0 0 0 0 -1.1139 3.3402 -1.0366 O 0 0 0 0 0 0 -2.3202 3.8501 -1.4524 C 0 0 0 0 0 0 -3.0801 3.2033 -2.4574 C 0 0 0 0 0 0 -4.3084 3.7509 -2.8766 C 0 0 0 0 0 0 -4.7802 4.9510 -2.3120 C 0 0 0 0 0 0 -4.0152 5.6108 -1.3318 C 0 0 0 0 0 0 -2.7867 5.0684 -0.9077 C 0 0 0 0 0 0 -1.8658 5.9094 0.2867 Cl 0 0 0 0 0 0 -2.5163 1.7515 -3.2081 Cl 0 0 0 0 0 0 -1.6287 1.7005 1.8861 H 0 0 0 0 0 0 -0.8909 3.2864 1.6857 H 0 0 0 0 0 0 -2.5781 3.0411 1.2619 H 0 0 0 0 0 0 -0.7056 -0.4371 -0.8766 H 0 0 0 0 0 0 1.5207 -1.5854 -0.8970 H 0 0 0 0 0 0 3.0341 5.3238 1.1275 H 0 0 0 0 0 0 4.5282 4.4409 1.0777 H 0 0 0 0 0 0 -4.8842 3.2513 -3.6423 H 0 0 0 0 0 0 -5.7207 5.3713 -2.6386 H 0 0 0 0 0 0 -4.3657 6.5393 -0.9045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 14 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 M END > ZINC00167923 > 2_R_14_4_1_3 > -45.4175 > 0.000128719 > 1 > 2_R_14_4_1_3 > 2_R_14_4_1_3 > ZINC00167923-135 $$$$ ZINC00168225 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -1.7010 -0.4259 0.0270 C 0 0 0 0 0 0 0.0239 0.1244 -0.0531 S 0 0 0 0 0 0 -0.0438 1.8805 -0.0066 C 0 0 0 0 0 0 -1.2393 2.5207 0.0637 N 0 0 0 0 0 0 -0.8504 3.7925 0.0731 C 0 0 0 0 0 0 -1.5825 4.9149 0.1250 N 0 0 0 0 0 0 -0.9113 6.0612 0.1158 C 0 0 0 0 0 0 0.5047 6.1940 0.0544 C 0 0 0 0 0 0 1.2315 5.0194 0.0011 C 0 0 0 0 0 0 0.5582 3.8364 0.0097 N 0 0 0 0 0 0 1.0766 2.5774 -0.0481 N 0 0 0 0 0 0 2.5755 4.9805 -0.0709 N 0 0 0 0 0 0 1.1206 7.5344 0.0535 C 0 0 0 0 0 0 2.0484 7.9089 1.0521 C 0 0 0 0 0 0 2.6271 9.1929 1.0532 C 0 0 0 0 0 0 2.2822 10.1211 0.0550 C 0 0 0 0 0 0 1.3583 9.7630 -0.9427 C 0 0 0 0 0 0 0.7806 8.4783 -0.9418 C 0 0 0 0 0 0 2.8374 11.3548 0.0542 F 0 0 0 0 0 0 -2.1673 -0.0708 0.9460 H 0 0 0 0 0 0 -2.2625 -0.0297 -0.8192 H 0 0 0 0 0 0 -1.7544 -1.5138 0.0045 H 0 0 0 0 0 0 -1.5220 6.9579 0.1649 H 0 0 0 0 0 0 3.0035 4.0741 -0.2232 H 0 0 0 0 0 0 3.1158 5.8019 -0.2959 H 0 0 0 0 0 0 2.3215 7.2078 1.8284 H 0 0 0 0 0 0 3.3355 9.4704 1.8197 H 0 0 0 0 0 0 1.0966 10.4779 -1.7087 H 0 0 0 0 0 0 0.0772 8.2213 -1.7209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00168225 > -21.3344 > 9.50162e-05 > 1 > ZINC00168225-136 $$$$ ZINC00169271 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.7093 11.0718 0.0900 C 0 0 0 0 0 0 -4.0200 10.5606 0.0883 C 0 0 0 0 0 0 -4.2334 9.1684 0.0764 C 0 0 0 0 0 0 -3.1406 8.2702 0.0660 C 0 0 0 0 0 0 -1.8247 8.7969 0.0677 C 0 0 0 0 0 0 -1.6129 10.1899 0.0797 C 0 0 0 0 0 0 -3.4102 6.8017 0.0535 C 0 0 0 0 0 0 -4.5499 6.3336 0.0509 O 0 0 0 0 0 0 -2.1958 5.8688 0.0427 C 0 0 0 0 0 0 -2.6401 4.1048 0.0340 S 0 0 0 0 0 0 -0.9882 3.3757 0.0144 C 0 0 0 0 0 0 -1.0701 1.9805 0.0121 N 0 0 0 0 0 0 -1.9764 1.5412 0.0195 H 0 0 0 0 0 0 0.0007 1.1594 0.0008 C 0 0 0 0 0 0 -0.1400 -0.0608 -0.0044 O 0 0 0 0 0 0 1.2858 1.8555 -0.0063 C 0 0 0 0 0 0 1.3231 3.1992 -0.0094 C 0 0 0 0 0 0 0.1612 3.9775 0.0026 N 0 0 0 0 0 0 2.7023 3.8088 -0.0058 C 0 0 0 0 0 0 3.8508 2.4418 0.3463 S 0 0 0 0 0 0 2.6160 1.1474 0.0073 C 0 0 0 0 0 0 -2.5456 12.1400 0.0993 H 0 0 0 0 0 0 -4.8638 11.2358 0.0963 H 0 0 0 0 0 0 -5.2473 8.7913 0.0753 H 0 0 0 0 0 0 -0.9570 8.1541 0.0601 H 0 0 0 0 0 0 -0.6067 10.5844 0.0811 H 0 0 0 0 0 0 -1.5840 6.0706 0.9216 H 0 0 0 0 0 0 -1.5918 6.0818 -0.8390 H 0 0 0 0 0 0 2.7902 4.5893 0.7504 H 0 0 0 0 0 0 2.9204 4.2405 -0.9830 H 0 0 0 0 0 0 2.6445 0.3768 0.7786 H 0 0 0 0 0 0 2.7995 0.6809 -0.9609 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00169271 > -7.10023 > 0.000163644 > 1 > ZINC00169271-137 $$$$ ZINC00169271 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.5164 10.9687 0.1007 C 0 0 0 0 0 0 -3.8459 10.5087 0.0872 C 0 0 0 0 0 0 -4.1130 9.1259 0.0647 C 0 0 0 0 0 0 -3.0560 8.1858 0.0555 C 0 0 0 0 0 0 -1.7208 8.6613 0.0693 C 0 0 0 0 0 0 -1.4550 10.0449 0.0918 C 0 0 0 0 0 0 -3.3827 6.7283 0.0316 C 0 0 0 0 0 0 -4.5407 6.3082 0.0194 O 0 0 0 0 0 0 -2.2045 5.7534 0.0225 C 0 0 0 0 0 0 -2.7036 4.0037 -0.0050 S 0 0 0 0 0 0 -1.1196 3.2066 0.0020 C 0 0 0 0 0 0 -1.1518 1.8801 0.0079 N 0 0 0 0 0 0 0.8747 -0.4997 0.0370 H 0 0 0 0 0 0 0.0210 1.2363 0.0129 C 0 0 0 0 0 0 0.0129 -0.1240 0.0185 O 0 0 0 0 0 0 1.2248 1.9512 0.0113 C 0 0 0 0 0 0 1.1296 3.3390 0.0038 C 0 0 0 0 0 0 -0.0425 3.9895 -0.0010 N 0 0 0 0 0 0 2.4317 4.0952 -0.0012 C 0 0 0 0 0 0 3.7287 2.8206 0.1129 S 0 0 0 0 0 0 2.6211 1.3799 0.0133 C 0 0 0 0 0 0 -2.3118 12.0297 0.1180 H 0 0 0 0 0 0 -4.6634 11.2155 0.0940 H 0 0 0 0 0 0 -5.1404 8.7873 0.0546 H 0 0 0 0 0 0 -0.8803 7.9835 0.0630 H 0 0 0 0 0 0 -0.4343 10.3997 0.1022 H 0 0 0 0 0 0 -1.5950 5.9265 0.9089 H 0 0 0 0 0 0 -1.5870 5.9524 -0.8528 H 0 0 0 0 0 0 2.4871 4.7788 0.8460 H 0 0 0 0 0 0 2.5353 4.6649 -0.9247 H 0 0 0 0 0 0 2.7761 0.7225 0.8698 H 0 0 0 0 0 0 2.8086 0.8218 -0.9049 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00169271 > -103.571 > 0.000106458 > 1 > ZINC00169271-138 $$$$ ZINC00169271 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.5245 11.0076 0.1514 C 0 0 0 0 0 0 -3.8552 10.5535 0.1100 C 0 0 0 0 0 0 -4.1274 9.1724 0.0649 C 0 0 0 0 0 0 -3.0746 8.2277 0.0602 C 0 0 0 0 0 0 -1.7378 8.6974 0.1024 C 0 0 0 0 0 0 -1.4669 10.0796 0.1477 C 0 0 0 0 0 0 -3.4100 6.7730 0.0117 C 0 0 0 0 0 0 -4.5692 6.3603 -0.0229 O 0 0 0 0 0 0 -2.2347 5.7858 0.0003 C 0 0 0 0 0 0 -2.7641 4.0425 -0.0295 S 0 0 0 0 0 0 -1.2116 3.0855 -0.0023 C 0 0 0 0 0 0 -1.1741 1.7848 0.0574 N 0 0 0 0 0 0 -0.0792 4.8859 -0.1049 H 0 0 0 0 0 0 0.0524 1.0962 0.0817 C 0 0 0 0 0 0 0.1076 -0.1305 0.1426 O 0 0 0 0 0 0 1.2654 1.9177 0.0273 C 0 0 0 0 0 0 1.1540 3.2455 -0.0467 C 0 0 0 0 0 0 -0.0702 3.8830 -0.0555 N 0 0 0 0 0 0 2.4418 4.0273 -0.0843 C 0 0 0 0 0 0 3.7346 2.8277 0.3601 S 0 0 0 0 0 0 2.6705 1.3741 0.0748 C 0 0 0 0 0 0 -2.3162 12.0676 0.1863 H 0 0 0 0 0 0 -4.6697 11.2640 0.1131 H 0 0 0 0 0 0 -5.1567 8.8402 0.0337 H 0 0 0 0 0 0 -0.8981 8.0202 0.1019 H 0 0 0 0 0 0 -0.4456 10.4319 0.1802 H 0 0 0 0 0 0 -1.6326 5.9549 0.8925 H 0 0 0 0 0 0 -1.6246 5.9875 -0.8794 H 0 0 0 0 0 0 2.4362 4.8653 0.6132 H 0 0 0 0 0 0 2.6225 4.4016 -1.0926 H 0 0 0 0 0 0 2.7880 0.6485 0.8805 H 0 0 0 0 0 0 2.9169 0.8926 -0.8719 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00169271 > 22.3658 > 5.35285e-05 > 1 > ZINC00169271-139 $$$$ ZINC00170756 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.7368 1.7565 -0.1943 C 0 0 0 0 0 0 -1.6086 1.1138 0.6190 C 0 0 0 0 0 0 -1.3991 1.8073 1.9775 C 0 0 0 0 0 0 -0.3324 1.2073 2.7603 N 0 0 0 0 0 0 0.9764 1.7013 2.5835 C 0 0 0 0 0 0 1.2326 2.6156 1.7978 O 0 0 0 0 0 0 1.9925 1.0415 3.3921 C 0 0 0 0 0 0 1.6928 0.0221 4.2314 C 0 0 0 0 0 0 0.3870 -0.4536 4.3649 N 0 0 0 0 0 0 -0.6601 0.1381 3.6188 C 0 0 0 0 0 0 -1.8163 -0.2820 3.7145 O 0 0 0 0 0 0 0.1177 -1.5858 5.1927 C 0 0 0 0 0 0 -0.7192 -1.4585 6.3245 C 0 0 0 0 0 0 -0.9800 -2.5750 7.1427 C 0 0 0 0 0 0 -0.4074 -3.8237 6.8356 C 0 0 0 0 0 0 0.4259 -3.9577 5.7088 C 0 0 0 0 0 0 0.6878 -2.8431 4.8884 C 0 0 0 0 0 0 -0.7243 -5.1888 7.8401 Cl 0 0 0 0 0 0 2.7040 -0.5407 4.9990 N 0 0 0 0 0 0 -3.6862 1.7045 0.3397 H 0 0 0 0 0 0 -2.5245 2.8059 -0.4016 H 0 0 0 0 0 0 -2.8654 1.2485 -1.1504 H 0 0 0 0 0 0 -1.8362 0.0582 0.7747 H 0 0 0 0 0 0 -0.6846 1.1497 0.0401 H 0 0 0 0 0 0 -1.1666 2.8668 1.8562 H 0 0 0 0 0 0 -2.3066 1.7883 2.5837 H 0 0 0 0 0 0 3.0093 1.3942 3.3064 H 0 0 0 0 0 0 -1.1689 -0.5054 6.5630 H 0 0 0 0 0 0 -1.6234 -2.4753 8.0044 H 0 0 0 0 0 0 0.8598 -4.9181 5.4727 H 0 0 0 0 0 0 1.3227 -2.9548 4.0212 H 0 0 0 0 0 0 3.6428 -0.1679 5.0209 H 0 0 0 0 0 0 2.4914 -1.2326 5.7055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00170756 > 32.5936 > 0.000100525 > 1 > ZINC00170756-140 $$$$ ZINC00171591 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -1.6414 2.4550 -0.1977 C 0 0 0 0 0 0 -2.6865 1.4313 -0.0934 N 0 0 0 0 0 0 -3.2629 1.2173 1.1926 C 0 0 0 0 0 0 -3.8894 2.2900 1.8668 C 0 0 0 0 0 0 -4.4805 2.0817 3.1284 C 0 0 0 0 0 0 -4.4372 0.8087 3.7273 C 0 0 0 0 0 0 -3.7984 -0.2578 3.0687 C 0 0 0 0 0 0 -3.2077 -0.0568 1.8074 C 0 0 0 0 0 0 -2.5832 -1.0882 1.1916 F 0 0 0 0 0 0 -5.0046 0.6130 4.9398 F 0 0 0 0 0 0 -3.0344 0.7438 -1.2169 C 0 0 0 0 0 0 -2.3470 0.7832 -2.2368 O 0 0 0 0 0 0 -4.2504 -0.1186 -1.2380 C 0 0 0 0 0 0 -4.5112 -1.2816 -1.9169 C 0 0 0 0 0 0 -5.8537 -1.6772 -1.5931 C 0 0 0 0 0 0 -6.6720 -2.7710 -1.9539 C 0 0 0 0 0 0 -7.9848 -2.8939 -1.4587 C 0 0 0 0 0 0 -8.5068 -1.9186 -0.5869 C 0 0 0 0 0 0 -7.7235 -0.8069 -0.2021 C 0 0 0 0 0 0 -6.4091 -0.7002 -0.7149 C 0 0 0 0 0 0 -5.4071 0.2386 -0.5566 N 0 0 0 0 0 0 -5.4897 1.0748 0.0075 H 0 0 0 0 0 0 -8.2756 0.2088 0.7178 N 0 3 0 0 0 0 -9.4390 0.0840 1.0860 O 0 0 0 0 0 0 -7.5489 1.1326 1.0765 O 0 5 0 0 0 0 -0.7157 2.0212 -0.5798 H 0 0 0 0 0 0 -1.9487 3.2485 -0.8803 H 0 0 0 0 0 0 -1.4099 2.9091 0.7661 H 0 0 0 0 0 0 -3.9323 3.2716 1.4163 H 0 0 0 0 0 0 -4.9712 2.8959 3.6422 H 0 0 0 0 0 0 -3.7591 -1.2315 3.5331 H 0 0 0 0 0 0 -3.8262 -1.8092 -2.5648 H 0 0 0 0 0 0 -6.2778 -3.5246 -2.6203 H 0 0 0 0 0 0 -8.5936 -3.7403 -1.7469 H 0 0 0 0 0 0 -9.5151 -2.0258 -0.2107 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC00171591 > 35.8162 > 9.38901e-05 > 1 > ZINC00171591-141 $$$$ ZINC00174745 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.9398 3.7737 0.0067 C 0 0 0 0 0 0 -3.6533 3.1805 -0.0215 O 0 0 0 0 0 0 -2.5653 3.9662 0.0591 C 0 0 0 0 0 0 -2.6177 5.1930 0.1572 O 0 0 0 0 0 0 -1.2862 3.2011 0.0174 C 0 0 0 0 0 0 -1.2600 1.7887 -0.0978 C 0 0 0 0 0 0 -0.0324 1.0958 -0.1339 C 0 0 0 0 0 0 1.1824 1.8093 -0.0561 C 0 0 0 0 0 0 1.1573 3.2039 0.0577 C 0 0 0 0 0 0 -0.0630 3.9058 0.0954 C 0 0 0 0 0 0 2.3869 3.8781 0.1326 N 0 0 0 0 0 0 2.3771 4.8838 0.2288 H 0 0 0 0 0 0 3.6122 3.2940 0.0872 C 0 0 0 0 0 0 4.9123 4.3360 0.1880 S 0 0 0 0 0 0 3.6317 1.9132 -0.0472 N 0 0 0 0 0 0 2.5162 1.1211 -0.0837 C 0 0 0 0 0 0 2.5445 -0.1120 -0.1409 O 0 0 0 0 0 0 4.9311 1.1941 -0.0062 C 0 0 0 0 0 0 5.3631 0.8650 1.3902 C 0 0 0 0 0 0 4.8020 0.1457 2.4097 C 0 0 0 0 0 0 5.7064 0.2272 3.5043 C 0 0 0 0 0 0 6.7524 0.9912 3.0713 C 0 0 0 0 0 0 6.5577 1.3854 1.7842 O 0 0 0 0 0 0 -5.7066 3.0029 -0.0676 H 0 0 0 0 0 0 -5.0951 4.3210 0.9374 H 0 0 0 0 0 0 -5.0677 4.4640 -0.8283 H 0 0 0 0 0 0 -2.1780 1.2209 -0.1589 H 0 0 0 0 0 0 -0.0245 0.0177 -0.2201 H 0 0 0 0 0 0 -0.0681 4.9839 0.1839 H 0 0 0 0 0 0 4.8915 0.2682 -0.5826 H 0 0 0 0 0 0 5.7205 1.7431 -0.5198 H 0 0 0 0 0 0 3.8575 -0.3779 2.3692 H 0 0 0 0 0 0 5.6060 -0.2167 4.4840 H 0 0 0 0 0 0 7.6715 1.3356 3.5233 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 M END > ZINC00174745 > -12.7711 > 0.000106913 > 1 > ZINC00174745-142 $$$$ ZINC00178536 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 4.6732 2.0822 -0.4611 C 0 0 0 0 0 0 3.2932 2.4985 -0.3380 N 0 0 0 0 0 0 2.7885 3.7767 -0.1949 C 0 0 0 0 0 0 1.4375 3.6308 -0.1052 C 0 0 0 0 0 0 1.1778 2.2388 -0.2476 C 0 0 0 0 0 0 2.3188 1.5559 -0.3580 N 0 0 0 0 0 0 -0.2063 1.6621 -0.3017 C 0 0 0 0 0 0 -1.1738 2.3194 -0.6788 O 0 0 0 0 0 0 -0.2338 0.3748 0.0735 N 0 0 0 0 0 0 -1.3308 -0.5234 0.1727 C 0 0 0 0 0 0 -1.0326 -1.9005 0.2636 C 0 0 0 0 0 0 -2.0663 -2.8504 0.3778 C 0 0 0 0 0 0 -3.4091 -2.4296 0.4094 C 0 0 0 0 0 0 -3.7172 -1.0592 0.3305 C 0 0 0 0 0 0 -2.6851 -0.1080 0.2156 C 0 0 0 0 0 0 -5.6442 -0.4594 0.3898 Br 0 0 0 0 0 0 0.4782 4.7157 0.1120 N 0 3 0 0 0 0 0.6660 5.7547 -0.5107 O 0 0 0 0 0 0 -0.3832 4.5607 0.9694 O 0 5 0 0 0 0 4.9369 1.4298 0.3718 H 0 0 0 0 0 0 4.8121 1.5399 -1.3970 H 0 0 0 0 0 0 5.3320 2.9509 -0.4542 H 0 0 0 0 0 0 3.4093 4.6594 -0.1508 H 0 0 0 0 0 0 0.6920 0.0074 0.2455 H 0 0 0 0 0 0 -0.0075 -2.2427 0.2404 H 0 0 0 0 0 0 -1.8299 -3.9027 0.4414 H 0 0 0 0 0 0 -4.2062 -3.1534 0.4975 H 0 0 0 0 0 0 -2.9628 0.9344 0.1694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00178536 > -1.30049 > 6.6462e-05 > 1 > ZINC00178536-143 $$$$ ZINC00180601 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.1678 -3.6873 2.3960 C 0 0 0 0 0 0 -5.0919 -2.3617 1.8943 O 0 0 0 0 0 0 -3.8455 -1.8469 1.6090 C 0 0 0 0 0 0 -3.7956 -0.5328 1.1072 C 0 0 0 0 0 0 -2.5655 0.0737 0.7890 C 0 0 0 0 0 0 -1.3506 -0.6244 0.9659 C 0 0 0 0 0 0 -1.3986 -1.9435 1.4681 C 0 0 0 0 0 0 -2.6293 -2.5504 1.7874 C 0 0 0 0 0 0 -0.0745 0.0059 0.6387 C 0 0 0 0 0 0 1.1967 -0.4787 0.5039 C 0 0 0 0 0 0 2.0223 0.6347 0.1808 C 0 0 0 0 0 0 1.2003 1.7259 0.1410 C 0 0 0 0 0 0 -0.0762 1.3522 0.4286 O 0 0 0 0 0 0 1.4534 3.1080 -0.1310 C 0 0 0 0 0 0 0.7241 4.0821 -0.7323 C 0 0 0 0 0 0 -0.5582 3.8506 -1.4284 C 0 0 0 0 0 0 -1.0694 2.7539 -1.6380 O 0 0 0 0 0 0 -1.1949 4.9396 -1.8914 N 0 0 0 0 0 0 -0.7697 6.2238 -1.8459 C 0 0 0 0 0 0 -1.6548 7.4777 -2.4627 S 0 0 0 0 0 0 0.4412 6.4046 -1.2689 N 0 0 0 0 0 0 1.2322 5.4642 -0.7270 C 0 0 0 0 0 0 2.3138 5.8029 -0.2476 O 0 0 0 0 0 0 -4.6429 -3.7836 3.3474 H 0 0 0 0 0 0 -6.2122 -3.9473 2.5681 H 0 0 0 0 0 0 -4.7620 -4.4066 1.6835 H 0 0 0 0 0 0 -4.7151 0.0150 0.9629 H 0 0 0 0 0 0 -2.5652 1.0818 0.3980 H 0 0 0 0 0 0 -0.4882 -2.5052 1.6181 H 0 0 0 0 0 0 -2.6131 -3.5593 2.1690 H 0 0 0 0 0 0 1.4899 -1.5105 0.6196 H 0 0 0 0 0 0 3.0865 0.6350 -0.0038 H 0 0 0 0 0 0 2.3838 3.4236 0.3210 H 0 0 0 0 0 0 -2.0816 4.7715 -2.3438 H 0 0 0 0 0 0 0.7903 7.3512 -1.2387 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 M END > ZINC00180601 > -36.2928 > 8.22049e-05 > 1 > ZINC00180601-144 $$$$ ZINC00180949 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -5.9930 -2.2749 0.4871 C 0 0 0 0 0 0 -4.7608 -2.9803 0.5220 O 0 0 0 0 0 0 -3.5828 -2.2838 0.3398 C 0 0 0 0 0 0 -3.5534 -0.8963 0.0434 C 0 0 0 0 0 0 -2.3337 -0.2251 -0.1640 C 0 0 0 0 0 0 -1.1116 -0.9250 -0.0761 C 0 0 0 0 0 0 -1.1373 -2.3071 0.2011 C 0 0 0 0 0 0 -2.3534 -2.9921 0.4240 C 0 0 0 0 0 0 -2.3062 -4.4349 0.7358 N 0 3 0 0 0 0 -1.4582 -5.1110 0.1608 O 0 0 0 0 0 0 -3.0727 -4.8824 1.5827 O 0 5 0 0 0 0 0.2014 -0.2378 -0.3174 C 0 0 0 0 0 0 1.1342 -0.8460 -0.8349 O 0 0 0 0 0 0 0.2737 1.0179 0.1558 N 0 0 0 0 0 0 1.3512 1.9433 0.0791 C 0 0 0 0 0 0 1.3409 3.0271 0.9836 C 0 0 0 0 0 0 2.3674 3.9910 0.9532 C 0 0 0 0 0 0 3.4091 3.8875 0.0132 C 0 0 0 0 0 0 3.4233 2.8168 -0.9033 C 0 0 0 0 0 0 2.3976 1.8512 -0.8727 C 0 0 0 0 0 0 4.6873 2.6847 -2.0720 Cl 0 0 0 0 0 0 4.3869 4.8239 -0.0055 F 0 0 0 0 0 0 -6.0318 -1.4986 1.2525 H 0 0 0 0 0 0 -6.1709 -1.8300 -0.4927 H 0 0 0 0 0 0 -6.8087 -2.9706 0.6841 H 0 0 0 0 0 0 -4.4616 -0.3201 -0.0456 H 0 0 0 0 0 0 -2.3519 0.8264 -0.4132 H 0 0 0 0 0 0 -0.2067 -2.8565 0.2520 H 0 0 0 0 0 0 -0.5356 1.3137 0.6766 H 0 0 0 0 0 0 0.5526 3.1278 1.7158 H 0 0 0 0 0 0 2.3617 4.8157 1.6503 H 0 0 0 0 0 0 2.4350 1.0516 -1.5975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 32 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC00180949 > 33.9256 > 0.000136607 > 1 > ZINC00180949-145 $$$$ ZINC00181510 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -7.3076 8.4299 0.0617 C 0 0 0 0 0 0 -6.8403 6.9891 0.0628 C 0 0 0 0 0 0 -5.5645 6.6577 -0.4321 C 0 0 0 0 0 0 -5.1326 5.3170 -0.4289 C 0 0 0 0 0 0 -5.9599 4.2801 0.0638 C 0 0 0 0 0 0 -7.2378 4.6323 0.5583 C 0 0 0 0 0 0 -7.6772 5.9710 0.5585 C 0 0 0 0 0 0 -5.5100 2.8693 0.0521 C 0 0 0 0 0 0 -6.4219 1.8033 -0.1161 C 0 0 0 0 0 0 -5.9447 0.5091 -0.1119 C 0 0 0 0 0 0 -4.6037 0.3169 0.0567 N 0 0 0 0 0 0 -3.7327 1.4201 0.2205 C 0 0 0 0 0 0 -4.2055 2.6784 0.2047 N 0 0 0 0 0 0 -2.4795 0.8622 0.3462 C 0 0 0 0 0 0 -2.6777 -0.5364 0.2812 C 0 0 0 0 0 0 -3.9285 -0.8834 0.0878 N 0 0 0 0 0 0 -1.2382 1.6328 0.5829 C 0 0 0 0 0 0 -1.1758 2.6338 1.2817 O 0 0 0 0 0 0 -0.1590 1.1726 -0.0381 N 0 0 0 0 0 0 -6.8518 -0.7005 -0.2914 C 0 0 0 0 0 0 -6.7959 -1.4987 0.7751 F 0 0 0 0 0 0 -8.1203 -0.3092 -0.4373 F 0 0 0 0 0 0 -6.5133 -1.3878 -1.3828 F 0 0 0 0 0 0 -7.8051 8.6635 -0.8798 H 0 0 0 0 0 0 -8.0085 8.6135 0.8766 H 0 0 0 0 0 0 -6.4654 9.1115 0.1842 H 0 0 0 0 0 0 -4.9084 7.4270 -0.8134 H 0 0 0 0 0 0 -4.1485 5.0791 -0.8073 H 0 0 0 0 0 0 -7.8903 3.8715 0.9585 H 0 0 0 0 0 0 -8.6569 6.2117 0.9455 H 0 0 0 0 0 0 -7.4800 1.9935 -0.2617 H 0 0 0 0 0 0 -1.9223 -1.3040 0.3774 H 0 0 0 0 0 0 -0.2044 0.3867 -0.6622 H 0 0 0 0 0 0 0.6967 1.6883 0.0976 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 M END > ZINC00181510 > -34.9362 > 6.97317e-05 > 1 > ZINC00181510-146 $$$$ ZINC00183784 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -6.4094 -4.0391 1.8806 C 0 0 0 0 0 0 -5.2283 -3.0856 1.7929 C 0 0 0 0 0 0 -5.0628 -2.1988 2.6305 O 0 0 0 0 0 0 -4.4402 -3.3444 0.7271 O 0 0 0 0 0 0 -3.3253 -2.5813 0.4731 C 0 0 0 0 0 0 -2.0733 -3.2201 0.3714 C 0 0 0 0 0 0 -0.9120 -2.4729 0.0924 C 0 0 0 0 0 0 -0.9846 -1.0743 -0.0851 C 0 0 0 0 0 0 -2.2459 -0.4373 -0.0158 C 0 0 0 0 0 0 -3.4069 -1.1861 0.2600 C 0 0 0 0 0 0 0.2636 -0.2949 -0.3854 C 0 0 0 0 0 0 1.1761 -0.8018 -1.0337 O 0 0 0 0 0 0 0.3114 0.9209 0.1849 N 0 0 0 0 0 0 1.3240 1.9156 0.0967 C 0 0 0 0 0 0 1.3272 2.9261 1.0824 C 0 0 0 0 0 0 2.2911 3.9524 1.0483 C 0 0 0 0 0 0 3.2556 3.9848 0.0245 C 0 0 0 0 0 0 3.2547 2.9884 -0.9722 C 0 0 0 0 0 0 2.2914 1.9605 -0.9384 C 0 0 0 0 0 0 4.4236 3.0230 -2.2425 Cl 0 0 0 0 0 0 4.1743 4.9794 0.0039 F 0 0 0 0 0 0 -6.0577 -5.0643 1.9919 H 0 0 0 0 0 0 -7.0334 -3.7899 2.7386 H 0 0 0 0 0 0 -7.0156 -3.9721 0.9777 H 0 0 0 0 0 0 -2.0020 -4.2893 0.5083 H 0 0 0 0 0 0 0.0425 -2.9758 0.0161 H 0 0 0 0 0 0 -2.3397 0.6253 -0.1867 H 0 0 0 0 0 0 -4.3644 -0.6877 0.3112 H 0 0 0 0 0 0 -0.4639 1.1188 0.7967 H 0 0 0 0 0 0 0.5972 2.9216 1.8793 H 0 0 0 0 0 0 2.2960 4.7208 1.8070 H 0 0 0 0 0 0 2.3135 1.2210 -1.7247 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 M END > ZINC00183784 > 13.3006 > 6.86525e-05 > 1 > ZINC00183784-147 $$$$ ZINC00183811 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.2585 -0.1013 -0.9107 C 0 0 0 0 0 0 0.0497 1.3667 -0.6500 C 0 0 0 0 0 0 1.2150 1.7519 -0.6909 O 0 0 0 0 0 0 -1.0119 2.1538 -0.4049 N 0 0 0 0 0 0 -1.0467 3.5470 -0.1245 C 0 0 0 0 0 0 0.0579 4.2698 0.3859 C 0 0 0 0 0 0 -0.0546 5.6472 0.6574 C 0 0 0 0 0 0 -1.2714 6.3279 0.4212 C 0 0 0 0 0 0 -2.3805 5.5985 -0.0571 C 0 0 0 0 0 0 -2.2692 4.2209 -0.3283 C 0 0 0 0 0 0 -1.4112 7.7950 0.7119 C 0 0 0 0 0 0 -2.4869 8.2567 1.0867 O 0 0 0 0 0 0 -0.3158 8.5232 0.4373 N 0 0 0 0 0 0 -0.0930 9.9176 0.6067 C 0 0 0 0 0 0 0.9998 10.4862 -0.0833 C 0 0 0 0 0 0 1.2919 11.8578 0.0481 C 0 0 0 0 0 0 0.4995 12.6729 0.8772 C 0 0 0 0 0 0 -0.5857 12.1145 1.5793 C 0 0 0 0 0 0 -0.8799 10.7431 1.4484 C 0 0 0 0 0 0 -1.3459 12.8931 2.3856 F 0 0 0 0 0 0 0.7869 13.9904 1.0000 F 0 0 0 0 0 0 0.6649 -0.6602 -1.0661 H 0 0 0 0 0 0 -0.7813 -0.5410 -0.0613 H 0 0 0 0 0 0 -0.8751 -0.2111 -1.8026 H 0 0 0 0 0 0 -1.9094 1.7033 -0.4787 H 0 0 0 0 0 0 1.0001 3.7826 0.5902 H 0 0 0 0 0 0 0.8011 6.1661 1.0643 H 0 0 0 0 0 0 -3.3240 6.1019 -0.2186 H 0 0 0 0 0 0 -3.1343 3.6911 -0.6996 H 0 0 0 0 0 0 0.4310 7.9970 0.0136 H 0 0 0 0 0 0 1.6214 9.8795 -0.7260 H 0 0 0 0 0 0 2.1250 12.2901 -0.4860 H 0 0 0 0 0 0 -1.7127 10.3502 2.0118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 M END > ZINC00183811 > 5.30611 > 9.50418e-05 > 1 > ZINC00183811-148 $$$$ ZINC00184393 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -3.7345 3.1596 0.0137 C 0 0 0 0 0 0 -2.5043 3.8645 -0.0618 O 0 0 0 0 0 0 -1.3356 3.1352 -0.0480 C 0 0 0 0 0 0 -1.2767 1.7212 0.0272 C 0 0 0 0 0 0 -0.0337 1.0579 0.0354 C 0 0 0 0 0 0 1.1676 1.7922 -0.0280 C 0 0 0 0 0 0 1.1125 3.1995 -0.1067 C 0 0 0 0 0 0 -0.1303 3.8612 -0.1153 C 0 0 0 0 0 0 2.5022 1.0672 -0.0279 C 0 0 1 0 0 0 2.3334 0.0686 0.3802 H 0 0 0 0 0 0 3.0640 0.9250 -1.4521 C 0 0 0 0 0 0 4.4180 0.1733 -1.4908 C 0 0 2 0 0 0 4.2080 -0.8939 -1.4220 H 0 0 0 0 0 0 5.2154 0.5081 -0.3099 N 0 0 0 0 0 0 4.7856 1.2198 0.7953 C 0 0 0 0 0 0 5.8393 1.2503 1.6634 C 0 0 0 0 0 0 6.8584 0.4723 1.0510 C 0 0 0 0 0 0 6.4698 0.0184 -0.1329 N 0 0 0 0 0 0 5.8847 1.8802 3.0218 C 0 0 0 0 0 0 4.8673 2.0717 3.6777 O 0 0 0 0 0 0 7.0725 2.2820 3.4626 N 0 0 0 0 0 0 3.4844 1.7115 0.8266 N 0 0 0 0 0 0 5.1523 0.4383 -2.8236 C 0 0 0 0 0 0 5.5252 1.7161 -2.9180 F 0 0 0 0 0 0 6.2242 -0.3412 -2.9670 F 0 0 0 0 0 0 4.3260 0.1659 -3.8353 F 0 0 0 0 0 0 -3.8618 2.4882 -0.8364 H 0 0 0 0 0 0 -3.8110 2.5896 0.9406 H 0 0 0 0 0 0 -4.5588 3.8724 -0.0034 H 0 0 0 0 0 0 -2.1720 1.1213 0.0794 H 0 0 0 0 0 0 -0.0083 -0.0204 0.0925 H 0 0 0 0 0 0 2.0254 3.7749 -0.1632 H 0 0 0 0 0 0 -0.1618 4.9392 -0.1749 H 0 0 0 0 0 0 2.3437 0.4181 -2.0950 H 0 0 0 0 0 0 3.1951 1.9218 -1.8755 H 0 0 0 0 0 0 7.8393 0.2136 1.4221 H 0 0 0 0 0 0 7.9002 2.1858 2.8992 H 0 0 0 0 0 0 7.1013 2.7326 4.3638 H 0 0 0 0 0 0 3.1492 2.1072 1.6980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M END > ZINC00184393 > 9_R_22_6_11_10 > 12_S_14_23_11_13 > -4.67782 > 7.29735e-05 > 1 > 9_R_22_6_11_10 > 12_S_14_23_11_13 > 9_R_22_6_11_10 > 12_S_14_23_11_13 > ZINC00184393-149 $$$$ ZINC00184396 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -4.3558 2.1472 -4.9840 C 0 0 0 0 0 0 -3.0263 2.6158 -4.8143 O 0 0 0 0 0 0 -2.3562 2.2660 -3.6627 C 0 0 0 0 0 0 -1.0397 2.7436 -3.5199 C 0 0 0 0 0 0 -0.2781 2.4382 -2.3759 C 0 0 0 0 0 0 -0.8257 1.6458 -1.3406 C 0 0 0 0 0 0 -2.1419 1.1589 -1.4864 C 0 0 0 0 0 0 -2.9033 1.4647 -2.6313 C 0 0 0 0 0 0 -0.0425 1.2919 -0.0749 C 0 0 2 0 0 0 -0.1008 0.2064 0.0218 H 0 0 0 0 0 0 -0.6772 1.9131 1.1846 C 0 0 0 0 0 0 -0.4706 3.4453 1.2675 C 0 0 2 0 0 0 -1.1523 3.9145 0.5579 H 0 0 0 0 0 0 0.8817 3.7817 0.8223 N 0 0 0 0 0 0 1.7537 2.9400 0.1560 C 0 0 0 0 0 0 2.8625 3.6853 -0.1265 C 0 0 0 0 0 0 2.5709 4.9941 0.3434 C 0 0 0 0 0 0 1.3716 5.0459 0.9061 N 0 0 0 0 0 0 4.0862 3.2504 -0.8724 C 0 0 0 0 0 0 4.0595 2.3106 -1.6588 O 0 0 0 0 0 0 5.2203 3.8877 -0.5996 N 0 0 0 0 0 0 1.3758 1.6238 -0.1076 N 0 0 0 0 0 0 -0.8046 3.9671 2.6823 C 0 0 0 0 0 0 -0.8155 5.2990 2.7367 F 0 0 0 0 0 0 -2.0244 3.5467 3.0234 F 0 0 0 0 0 0 0.0644 3.4992 3.5808 F 0 0 0 0 0 0 -4.3946 1.0572 -5.0039 H 0 0 0 0 0 0 -5.0130 2.5191 -4.1969 H 0 0 0 0 0 0 -4.7453 2.5079 -5.9359 H 0 0 0 0 0 0 -0.6080 3.3516 -4.3015 H 0 0 0 0 0 0 0.7290 2.8216 -2.3148 H 0 0 0 0 0 0 -2.5784 0.5417 -0.7149 H 0 0 0 0 0 0 -3.9055 1.0702 -2.6948 H 0 0 0 0 0 0 -1.7369 1.6687 1.2554 H 0 0 0 0 0 0 -0.2115 1.4546 2.0579 H 0 0 0 0 0 0 3.1667 5.8930 0.2821 H 0 0 0 0 0 0 5.2570 4.6185 0.0907 H 0 0 0 0 0 0 6.0504 3.5793 -1.0810 H 0 0 0 0 0 0 1.9648 1.0975 -0.7432 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M END > ZINC00184396 > 9_S_22_6_11_10 > 12_S_14_23_11_13 > -3.49438 > 0.000102874 > 1 > 9_S_22_6_11_10 > 12_S_14_23_11_13 > 9_S_22_6_11_10 > 12_S_14_23_11_13 > ZINC00184396-150 $$$$ ZINC00184397 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -5.2667 1.7245 -7.0440 C 0 0 0 0 0 0 -6.3364 1.9072 -6.1283 O 0 0 0 0 0 0 -6.0270 2.1071 -4.8010 C 0 0 0 0 0 0 -7.1054 2.2867 -3.9142 C 0 0 0 0 0 0 -6.8831 2.4961 -2.5399 C 0 0 0 0 0 0 -5.5723 2.5254 -2.0194 C 0 0 0 0 0 0 -4.4862 2.3547 -2.9091 C 0 0 0 0 0 0 -4.7093 2.1454 -4.2841 C 0 0 0 0 0 0 -5.3779 2.7493 -0.5184 C 0 0 1 0 0 0 -5.9377 3.6536 -0.2737 H 0 0 0 0 0 0 -5.9618 1.5919 0.3153 C 0 0 0 0 0 0 -5.1213 0.2956 0.2145 C 0 0 1 0 0 0 -5.3215 -0.1591 -0.7558 H 0 0 0 0 0 0 -3.6977 0.6327 0.2251 N 0 0 0 0 0 0 -3.1573 1.8949 0.0589 C 0 0 0 0 0 0 -1.8014 1.7335 0.0668 C 0 0 0 0 0 0 -1.5853 0.3340 0.1811 C 0 0 0 0 0 0 -2.7335 -0.3233 0.2659 N 0 0 0 0 0 0 -0.7572 2.7909 -0.1181 C 0 0 0 0 0 0 -0.9979 3.8344 -0.7144 O 0 0 0 0 0 0 0.4274 2.5765 0.4451 N 0 0 0 0 0 0 -4.0036 2.9920 -0.0995 N 0 0 0 0 0 0 -5.5276 -0.7077 1.3163 C 0 0 0 0 0 0 -5.2119 -0.2410 2.5262 F 0 0 0 0 0 0 -6.8486 -0.8913 1.2714 F 0 0 0 0 0 0 -4.9562 -1.8999 1.1448 F 0 0 0 0 0 0 -4.6754 0.8422 -6.7953 H 0 0 0 0 0 0 -5.6714 1.5780 -8.0453 H 0 0 0 0 0 0 -4.6160 2.5994 -7.0763 H 0 0 0 0 0 0 -8.1153 2.2646 -4.2970 H 0 0 0 0 0 0 -7.7312 2.6362 -1.8859 H 0 0 0 0 0 0 -3.4665 2.3841 -2.5563 H 0 0 0 0 0 0 -3.8481 2.0191 -4.9217 H 0 0 0 0 0 0 -6.9989 1.3935 0.0458 H 0 0 0 0 0 0 -5.9856 1.9073 1.3592 H 0 0 0 0 0 0 -0.6569 -0.2181 0.1868 H 0 0 0 0 0 0 0.6061 1.7489 0.9885 H 0 0 0 0 0 0 1.1236 3.2987 0.3461 H 0 0 0 0 0 0 -3.5760 3.8660 -0.3840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M END > ZINC00184397 > 9_R_22_6_11_10 > 12_R_14_23_11_13 > -3.69158 > 7.30169e-05 > 1 > 9_R_22_6_11_10 > 12_R_14_23_11_13 > 9_R_22_6_11_10 > 12_R_14_23_11_13 > ZINC00184397-151 $$$$ ZINC00184398 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.4630 5.3044 -0.0679 C 0 0 0 0 0 0 2.4373 3.8853 -0.0294 O 0 0 0 0 0 0 1.2105 3.2587 -0.0131 C 0 0 0 0 0 0 1.2144 1.8506 0.0330 C 0 0 0 0 0 0 0.0080 1.1244 0.0524 C 0 0 0 0 0 0 -1.2275 1.8013 0.0284 C 0 0 0 0 0 0 -1.2409 3.2112 -0.0221 C 0 0 0 0 0 0 -0.0336 3.9366 -0.0414 C 0 0 0 0 0 0 -2.5253 1.0123 0.0392 C 0 0 2 0 0 0 -2.3019 0.0186 0.4329 H 0 0 0 0 0 0 -3.1001 0.8592 -1.3787 C 0 0 0 0 0 0 -4.4171 0.0439 -1.4084 C 0 0 1 0 0 0 -4.1552 -1.0129 -1.3598 H 0 0 0 0 0 0 -5.2108 0.3222 -0.2105 N 0 0 0 0 0 0 -4.8000 1.0410 0.8973 C 0 0 0 0 0 0 -5.8392 1.0059 1.7826 C 0 0 0 0 0 0 -6.8269 0.1840 1.1760 C 0 0 0 0 0 0 -6.4354 -0.2335 -0.0204 N 0 0 0 0 0 0 -5.8943 1.6160 3.1497 C 0 0 0 0 0 0 -4.8767 1.8629 3.7865 O 0 0 0 0 0 0 -7.0947 1.9385 3.6204 N 0 0 0 0 0 0 -3.5253 1.5985 0.9149 N 0 0 0 0 0 0 -5.1846 0.2939 -2.7253 C 0 0 0 0 0 0 -4.3629 0.0771 -3.7540 F 0 0 0 0 0 0 -6.2207 -0.5333 -2.8646 F 0 0 0 0 0 0 -5.6193 1.5538 -2.7930 F 0 0 0 0 0 0 1.9773 5.7358 0.8085 H 0 0 0 0 0 0 3.4982 5.6453 -0.0718 H 0 0 0 0 0 0 1.9866 5.6872 -0.9714 H 0 0 0 0 0 0 2.1573 1.3240 0.0539 H 0 0 0 0 0 0 0.0386 0.0453 0.0871 H 0 0 0 0 0 0 -2.1828 3.7404 -0.0488 H 0 0 0 0 0 0 -0.0905 5.0133 -0.0793 H 0 0 0 0 0 0 -3.2845 1.8533 -1.7882 H 0 0 0 0 0 0 -2.3656 0.3948 -2.0374 H 0 0 0 0 0 0 -7.7868 -0.1299 1.5589 H 0 0 0 0 0 0 -7.9273 1.7963 3.0742 H 0 0 0 0 0 0 -7.1317 2.3748 4.5284 H 0 0 0 0 0 0 -3.1975 1.9897 1.7911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M END > ZINC00184398 > 9_S_22_6_11_10 > 12_R_14_23_11_13 > -4.8295 > 5.22244e-05 > 1 > 9_S_22_6_11_10 > 12_R_14_23_11_13 > 9_S_22_6_11_10 > 12_R_14_23_11_13 > ZINC00184398-152 $$$$ ZINC00188531 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 3.8425 -2.3474 0.8115 C 0 0 0 0 0 0 3.6382 -0.9621 0.4481 N 0 0 0 0 0 0 4.5607 -0.0503 -0.0278 C 0 0 0 0 0 0 3.8660 1.1032 -0.2319 C 0 0 0 0 0 0 2.5301 0.8411 0.1831 C 0 0 0 0 0 0 2.3978 -0.4289 0.5676 N 0 0 0 0 0 0 1.4570 1.8890 0.2085 C 0 0 0 0 0 0 1.7145 3.0831 0.3443 O 0 0 0 0 0 0 0.2302 1.3641 0.0910 N 0 0 0 0 0 0 -1.0432 1.9939 0.0656 C 0 0 0 0 0 0 -1.2266 3.3875 -0.1148 C 0 0 0 0 0 0 -2.5237 3.9356 -0.1381 C 0 0 0 0 0 0 -3.6466 3.1016 0.0115 C 0 0 0 0 0 0 -3.4733 1.7162 0.1808 C 0 0 0 0 0 0 -2.1790 1.1630 0.2048 C 0 0 0 0 0 0 -1.9973 -0.5449 0.4055 Cl 0 0 0 0 0 0 -5.2333 3.7760 -0.0183 Cl 0 0 0 0 0 0 4.4174 2.3410 -0.7875 N 0 3 0 0 0 0 5.5335 2.6723 -0.4039 O 0 0 0 0 0 0 3.7834 2.9125 -1.6665 O 0 5 0 0 0 0 3.5702 -2.4976 1.8567 H 0 0 0 0 0 0 3.2201 -2.9879 0.1858 H 0 0 0 0 0 0 4.8880 -2.6241 0.6742 H 0 0 0 0 0 0 5.6003 -0.2898 -0.1962 H 0 0 0 0 0 0 0.2325 0.3513 0.0923 H 0 0 0 0 0 0 -0.3912 4.0593 -0.2437 H 0 0 0 0 0 0 -2.6572 4.9993 -0.2736 H 0 0 0 0 0 0 -4.3356 1.0758 0.2911 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00188531 > -14.8687 > 0.00015972 > 1 > ZINC00188531-153 $$$$ ZINC00190621 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -3.5997 -0.1016 0.2413 C 0 0 0 0 0 0 -2.2537 0.3283 0.1584 O 0 0 0 0 0 0 -1.2732 -0.5930 0.0396 C 0 0 0 0 0 0 -1.4867 -1.8074 -0.0014 O 0 0 0 0 0 0 0.0949 0.0134 -0.0367 C 0 0 0 0 0 0 1.2176 -0.8305 -0.1627 C 0 0 0 0 0 0 2.4991 -0.2645 -0.2342 C 0 0 0 0 0 0 2.6202 1.1311 -0.1775 C 0 0 0 0 0 0 1.4583 1.9160 -0.0513 C 0 0 0 0 0 0 0.2217 1.3620 0.0174 N 0 0 0 0 0 0 1.5576 3.4201 0.0122 C 0 0 0 0 0 0 2.6427 4.0002 -0.0436 O 0 0 0 0 0 0 0.3594 4.0117 0.1321 N 0 0 0 0 0 0 -0.0091 5.3795 0.2250 C 0 0 0 0 0 0 0.9175 6.4513 0.2046 C 0 0 0 0 0 0 0.4655 7.7819 0.3022 C 0 0 0 0 0 0 -0.9090 8.0554 0.4206 C 0 0 0 0 0 0 -1.8349 6.9970 0.4415 C 0 0 0 0 0 0 -1.3865 5.6655 0.3442 C 0 0 0 0 0 0 -1.5532 9.9634 0.5602 Br 0 0 0 0 0 0 -3.8860 -0.6575 -0.6525 H 0 0 0 0 0 0 -3.7507 -0.7409 1.1121 H 0 0 0 0 0 0 -4.2603 0.7604 0.3327 H 0 0 0 0 0 0 1.0935 -1.9038 -0.2039 H 0 0 0 0 0 0 3.3745 -0.8903 -0.3309 H 0 0 0 0 0 0 3.5922 1.6024 -0.2298 H 0 0 0 0 0 0 -0.3687 3.3063 0.1546 H 0 0 0 0 0 0 1.9802 6.2851 0.1153 H 0 0 0 0 0 0 1.1746 8.5963 0.2863 H 0 0 0 0 0 0 -2.8895 7.2110 0.5325 H 0 0 0 0 0 0 -2.1128 4.8656 0.3621 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00190621 > -10.3751 > 0.00011977 > 1 > ZINC00190621-154 $$$$ ZINC00193321 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.5800 1.2743 -1.6930 C 0 0 0 0 0 0 2.2962 2.1462 -0.5678 N 0 0 0 0 0 0 1.1397 2.2787 0.1838 C 0 0 0 0 0 0 1.3999 3.2118 1.1521 C 0 0 0 0 0 0 2.7262 3.6477 0.8929 C 0 0 0 0 0 0 3.2582 3.0045 -0.1417 N 0 0 0 0 0 0 0.5588 3.6831 2.2597 N 0 3 0 0 0 0 0.8783 4.7383 2.7916 O 0 0 0 0 0 0 -0.4053 3.0106 2.6017 O 0 5 0 0 0 0 -0.1070 1.4989 -0.0213 C 0 0 0 0 0 0 -0.0406 0.3130 -0.3364 O 0 0 0 0 0 0 -1.2542 2.1969 0.0285 N 0 0 0 0 0 0 -2.6064 1.7676 -0.0748 C 0 0 0 0 0 0 -3.0081 0.4334 -0.3360 C 0 0 0 0 0 0 -4.3761 0.1075 -0.4163 C 0 0 0 0 0 0 -5.3532 1.1034 -0.2377 C 0 0 0 0 0 0 -4.9632 2.4294 0.0216 C 0 0 0 0 0 0 -3.5975 2.7606 0.1026 C 0 0 0 0 0 0 -3.1436 4.3997 0.4190 Cl 0 0 0 0 0 0 -7.0264 0.6991 -0.3378 Cl 0 0 0 0 0 0 1.8052 1.3829 -2.4520 H 0 0 0 0 0 0 3.5450 1.5224 -2.1373 H 0 0 0 0 0 0 2.6041 0.2376 -1.3555 H 0 0 0 0 0 0 3.3152 4.3816 1.4244 H 0 0 0 0 0 0 -1.1583 3.1761 0.2531 H 0 0 0 0 0 0 -2.2956 -0.3643 -0.4778 H 0 0 0 0 0 0 -4.6770 -0.9112 -0.6146 H 0 0 0 0 0 0 -5.7132 3.1939 0.1589 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00193321 > -11.5798 > 0.000143741 > 1 > ZINC00193321-155 $$$$ ZINC00193962 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.4424 1.4984 0.4170 C 0 0 0 0 0 0 -1.0361 1.9870 0.3805 C 0 0 0 0 0 0 -0.0025 1.1773 0.6397 N 0 0 0 0 0 0 1.1901 1.8840 0.5367 C 0 0 0 0 0 0 2.4884 1.3755 0.7398 C 0 0 0 0 0 0 3.6242 2.1956 0.6060 C 0 0 0 0 0 0 3.4917 3.5572 0.2594 C 0 0 0 0 0 0 2.1952 4.0895 0.0556 C 0 0 0 0 0 0 1.0675 3.2595 0.1926 C 0 0 0 0 0 0 -0.6343 3.6657 -0.0055 S 0 0 0 0 0 0 4.6908 4.3163 0.1520 N 0 0 0 0 0 0 4.8802 5.5742 -0.2882 C 0 0 0 0 0 0 3.9955 6.3193 -0.7012 O 0 0 0 0 0 0 6.3128 6.0229 -0.2626 C 0 0 0 0 0 0 7.2950 5.2217 -0.8922 C 0 0 0 0 0 0 8.6536 5.6130 -0.9254 C 0 0 0 0 0 0 9.0226 6.8328 -0.3161 C 0 0 0 0 0 0 8.0546 7.6392 0.3122 C 0 0 0 0 0 0 6.7027 7.2452 0.3438 C 0 0 0 0 0 0 5.5826 8.2710 1.1715 Cl 0 0 0 0 0 0 9.6668 4.7624 -1.5849 N 0 3 0 0 0 0 9.3044 3.6802 -2.0351 O 0 0 0 0 0 0 10.8208 5.1736 -1.6406 O 0 5 0 0 0 0 -2.6819 1.1255 1.4128 H 0 0 0 0 0 0 -3.1325 2.3050 0.1695 H 0 0 0 0 0 0 -2.5754 0.6905 -0.3025 H 0 0 0 0 0 0 2.5945 0.3347 1.0023 H 0 0 0 0 0 0 4.5997 1.7611 0.7710 H 0 0 0 0 0 0 2.0279 5.1248 -0.2015 H 0 0 0 0 0 0 5.5333 3.8476 0.4429 H 0 0 0 0 0 0 7.0005 4.3017 -1.3779 H 0 0 0 0 0 0 10.0543 7.1549 -0.3286 H 0 0 0 0 0 0 8.3496 8.5684 0.7784 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00193962 > 7.93664 > 0.000128502 > 1 > ZINC00193962-156 $$$$ ZINC00194730 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 5.2914 2.5047 -0.1802 C 0 0 0 0 0 0 4.2501 1.4055 -0.0217 C 0 0 0 0 0 0 4.6137 0.2741 0.2845 O 0 0 0 0 0 0 2.9755 1.7753 -0.2230 N 0 0 0 0 0 0 1.7807 1.0061 -0.1459 C 0 0 0 0 0 0 1.7499 -0.4090 -0.1485 C 0 0 0 0 0 0 0.5232 -1.0974 -0.0844 C 0 0 0 0 0 0 -0.6981 -0.3858 -0.0292 C 0 0 0 0 0 0 -0.6650 1.0238 -0.0244 C 0 0 0 0 0 0 0.5601 1.7148 -0.0914 C 0 0 0 0 0 0 0.5485 3.4446 -0.1034 Cl 0 0 0 0 0 0 -1.9705 -1.0151 0.0593 N 0 0 0 0 0 0 -2.3252 -2.2683 -0.2773 C 0 0 0 0 0 0 -1.5738 -3.0771 -0.8176 O 0 0 0 0 0 0 -3.7407 -2.6348 -0.0478 C 0 0 0 0 0 0 -4.4743 -3.6699 -0.5685 C 0 0 0 0 0 0 -5.8177 -3.7070 -0.0884 C 0 0 0 0 0 0 -6.0921 -2.7026 0.8034 C 0 0 0 0 0 0 -4.6981 -1.6914 1.0771 S 0 0 0 0 0 0 5.1196 3.3026 0.5420 H 0 0 0 0 0 0 6.2923 2.1054 -0.0129 H 0 0 0 0 0 0 5.2574 2.9234 -1.1859 H 0 0 0 0 0 0 2.8266 2.7575 -0.3996 H 0 0 0 0 0 0 2.6542 -0.9957 -0.2039 H 0 0 0 0 0 0 0.5463 -2.1775 -0.0739 H 0 0 0 0 0 0 -1.5814 1.5929 0.0207 H 0 0 0 0 0 0 -2.7304 -0.4429 0.3906 H 0 0 0 0 0 0 -4.0841 -4.3919 -1.2719 H 0 0 0 0 0 0 -6.5215 -4.4625 -0.4084 H 0 0 0 0 0 0 -7.0198 -2.5000 1.3205 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 M END > ZINC00194730 > 0.777567 > 0.000113852 > 1 > ZINC00194730-157 $$$$ ZINC00196079 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.8248 -0.0232 1.0795 C 0 0 0 0 0 0 1.8158 0.8772 0.4458 C 0 0 0 0 0 0 0.4694 0.7137 0.2763 C 0 0 0 0 0 0 0.0516 1.9145 -0.3662 C 0 0 0 0 0 0 1.0611 2.7519 -0.5854 N 0 0 0 0 0 0 2.1439 2.1120 -0.0893 N 0 0 0 0 0 0 3.4379 2.7796 -0.1311 C 0 0 0 0 0 0 3.6999 3.5635 1.1568 C 0 0 0 0 0 0 4.7688 3.4237 1.7482 O 0 0 0 0 0 0 2.7066 4.3705 1.5639 N 0 0 0 0 0 0 2.6086 5.1142 2.7716 C 0 0 0 0 0 0 3.7444 5.7315 3.3496 C 0 0 0 0 0 0 3.6253 6.4857 4.5312 C 0 0 0 0 0 0 2.3693 6.6381 5.1439 C 0 0 0 0 0 0 1.2328 6.0371 4.5706 C 0 0 0 0 0 0 1.3360 5.2759 3.3833 C 0 0 0 0 0 0 0.0837 4.6286 2.7883 C 0 0 0 0 0 0 -1.0145 4.9277 3.4833 F 0 0 0 0 0 0 -0.0913 5.0468 1.5348 F 0 0 0 0 0 0 0.2189 3.3019 2.7756 F 0 0 0 0 0 0 -1.3558 2.1807 -0.7320 N 0 3 0 0 0 0 -1.6237 3.2470 -1.2774 O 0 0 0 0 0 0 -2.1860 1.3133 -0.4738 O 0 5 0 0 0 0 3.5582 -0.3621 0.3477 H 0 0 0 0 0 0 3.3574 0.4902 1.8810 H 0 0 0 0 0 0 2.3475 -0.9044 1.5083 H 0 0 0 0 0 0 -0.1442 -0.1242 0.5713 H 0 0 0 0 0 0 4.2217 2.0368 -0.2814 H 0 0 0 0 0 0 3.4720 3.4576 -0.9847 H 0 0 0 0 0 0 1.8624 4.3009 1.0044 H 0 0 0 0 0 0 4.7188 5.6376 2.8916 H 0 0 0 0 0 0 4.5005 6.9484 4.9649 H 0 0 0 0 0 0 2.2766 7.2172 6.0518 H 0 0 0 0 0 0 0.2738 6.1634 5.0510 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00196079 > 40.8951 > 0.000108324 > 1 > ZINC00196079-158 $$$$ ZINC00203548 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 3.7015 2.4075 2.5844 C 0 0 0 0 0 0 4.3808 2.1916 3.7992 C 0 0 0 0 0 0 5.6948 1.6870 3.7920 C 0 0 0 0 0 0 6.3292 1.3977 2.5691 C 0 0 0 0 0 0 5.6515 1.6119 1.3527 C 0 0 0 0 0 0 4.3332 2.1184 1.3544 C 0 0 0 0 0 0 3.5948 2.3576 0.0399 C 0 0 1 0 0 0 4.2472 2.0320 -0.7711 H 0 0 0 0 0 0 2.3347 1.5167 -0.0930 C 0 0 0 0 0 0 2.3202 0.1625 0.3270 C 0 0 0 0 0 0 1.1304 -0.5633 0.1690 C 0 0 0 0 0 0 0.0033 0.0062 -0.3832 C 0 0 0 0 0 0 -0.0087 1.3402 -0.8179 C 0 0 0 0 0 0 1.1740 2.1017 -0.6732 C 0 0 0 0 0 0 1.1592 3.4068 -1.1136 O 0 0 0 0 0 0 2.1850 4.2619 -0.7949 C 0 0 0 0 0 0 3.3337 3.8302 -0.2271 C 0 0 0 0 0 0 4.3830 4.7381 0.1123 C 0 0 0 0 0 0 5.2188 5.5043 0.3520 N 0 0 0 0 0 0 1.8815 5.5717 -1.1184 N 0 0 0 0 0 0 -0.9979 -0.9094 -0.4197 O 0 0 0 0 0 0 -0.4632 -2.0847 0.1338 C 0 0 0 0 0 0 0.8742 -1.8546 0.4964 O 0 0 0 0 0 0 6.5255 1.4209 5.2796 Cl 0 0 0 0 0 0 2.6907 2.7905 2.5995 H 0 0 0 0 0 0 3.8953 2.4116 4.7387 H 0 0 0 0 0 0 7.3382 1.0119 2.5672 H 0 0 0 0 0 0 6.1531 1.3860 0.4226 H 0 0 0 0 0 0 3.1910 -0.3060 0.7618 H 0 0 0 0 0 0 -0.8973 1.7710 -1.2539 H 0 0 0 0 0 0 2.5034 6.3508 -0.9424 H 0 0 0 0 0 0 0.9894 5.8105 -1.5305 H 0 0 0 0 0 0 -0.5102 -2.8898 -0.6006 H 0 0 0 0 0 0 -1.0379 -2.3681 1.0164 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 23 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 3 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00203548 > 7_S_17_9_6_8 > 48.0569 > 0.000125545 > 1 > 7_S_17_9_6_8 > 7_S_17_9_6_8 > ZINC00203548-159 $$$$ ZINC00203549 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 0.0336 0.8867 -0.1192 C 0 0 0 0 0 0 -1.2754 1.3957 -0.0075 C 0 0 0 0 0 0 -1.4823 2.7686 0.2254 C 0 0 0 0 0 0 -0.3791 3.6343 0.3464 C 0 0 0 0 0 0 0.9305 3.1280 0.2342 C 0 0 0 0 0 0 1.1439 1.7512 0.0011 C 0 0 0 0 0 0 2.5647 1.2073 -0.1239 C 0 0 2 0 0 0 2.4958 0.1274 -0.2598 H 0 0 0 0 0 0 3.3873 1.4037 1.1400 C 0 0 0 0 0 0 2.8110 1.1954 2.4187 C 0 0 0 0 0 0 3.6243 1.3830 3.5460 C 0 0 0 0 0 0 4.9475 1.7510 3.4305 C 0 0 0 0 0 0 5.5478 1.9533 2.1785 C 0 0 0 0 0 0 4.7567 1.7732 1.0204 C 0 0 0 0 0 0 5.3556 1.9611 -0.2058 O 0 0 0 0 0 0 4.5977 2.0307 -1.3485 C 0 0 0 0 0 0 3.2822 1.7185 -1.3617 C 0 0 0 0 0 0 2.5068 1.8132 -2.5576 C 0 0 0 0 0 0 1.9185 1.8821 -3.5536 N 0 0 0 0 0 0 5.3422 2.4550 -2.4339 N 0 0 0 0 0 0 5.4984 1.8618 4.6660 O 0 0 0 0 0 0 4.4717 1.5514 5.5731 C 0 0 0 0 0 0 3.3015 1.2499 4.8569 O 0 0 0 0 0 0 -3.0855 3.3884 0.3649 Cl 0 0 0 0 0 0 0.1752 -0.1692 -0.2993 H 0 0 0 0 0 0 -2.1243 0.7344 -0.1012 H 0 0 0 0 0 0 -0.5401 4.6871 0.5264 H 0 0 0 0 0 0 1.7719 3.7993 0.3336 H 0 0 0 0 0 0 1.7768 0.9060 2.5346 H 0 0 0 0 0 0 6.5869 2.2356 2.1035 H 0 0 0 0 0 0 4.9566 2.5877 -3.3604 H 0 0 0 0 0 0 6.3227 2.6813 -2.3333 H 0 0 0 0 0 0 4.7636 0.6909 6.1764 H 0 0 0 0 0 0 4.2905 2.4053 6.2271 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 23 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 3 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00203549 > 7_R_17_9_6_8 > 48.0569 > 0.000126012 > 1 > 7_R_17_9_6_8 > 7_R_17_9_6_8 > ZINC00203549-160 $$$$ ZINC00205423 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 4.0601 3.3571 -2.4956 C 0 0 0 0 0 0 4.0561 3.0556 -1.0315 C 0 0 0 0 0 0 4.7918 3.7302 -0.1581 N 0 0 0 0 0 0 4.4985 3.1570 1.0729 C 0 0 0 0 0 0 3.5821 2.1450 0.9064 C 0 0 0 0 0 0 3.3176 2.0735 -0.4722 N 0 0 0 0 0 0 2.4366 1.1523 -1.1884 C 0 0 0 0 0 0 1.0211 1.7159 -1.3139 C 0 0 0 0 0 0 0.7252 2.3571 -2.3187 O 0 0 0 0 0 0 0.1931 1.4725 -0.2834 N 0 0 0 0 0 0 -1.1559 1.8717 -0.0856 C 0 0 0 0 0 0 -1.9995 2.3515 -1.1177 C 0 0 0 0 0 0 -3.3310 2.7142 -0.8351 C 0 0 0 0 0 0 -3.8341 2.5965 0.4733 C 0 0 0 0 0 0 -3.0051 2.1118 1.5014 C 0 0 0 0 0 0 -1.6734 1.7482 1.2220 C 0 0 0 0 0 0 -5.4646 3.0404 0.8161 Cl 0 0 0 0 0 0 3.0086 1.3375 1.9456 N 0 3 0 0 0 0 2.0648 0.6004 1.6756 O 0 0 0 0 0 0 3.4760 1.4409 3.0728 O 0 5 0 0 0 0 3.0522 3.5868 -2.8411 H 0 0 0 0 0 0 4.6933 4.2210 -2.6995 H 0 0 0 0 0 0 4.4479 2.5087 -3.0587 H 0 0 0 0 0 0 4.9538 3.5207 1.9830 H 0 0 0 0 0 0 2.4332 0.1760 -0.7058 H 0 0 0 0 0 0 2.8342 0.9753 -2.1878 H 0 0 0 0 0 0 0.6172 0.9774 0.4924 H 0 0 0 0 0 0 -1.6545 2.4459 -2.1361 H 0 0 0 0 0 0 -3.9687 3.0819 -1.6254 H 0 0 0 0 0 0 -3.3934 2.0192 2.5050 H 0 0 0 0 0 0 -1.0531 1.3779 2.0258 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00205423 > -6.31612 > 0.000101769 > 1 > ZINC00205423-161 $$$$ ZINC00205423 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.9053 2.3293 -2.9137 C 0 0 0 0 0 0 4.1438 2.6829 -1.4772 C 0 0 0 0 0 0 4.9884 3.6960 0.3229 C 0 0 0 0 0 0 4.0042 2.8331 0.7219 C 0 0 0 0 0 0 3.5003 2.1999 -0.3937 N 0 0 0 0 0 0 2.3933 1.2222 -0.4912 C 0 0 0 0 0 0 1.0481 1.9493 -0.5442 C 0 0 0 0 0 0 1.0242 3.0770 -1.0332 O 0 0 0 0 0 0 -0.0191 1.2980 -0.0491 N 0 0 0 0 0 0 -1.3741 1.7254 0.0289 C 0 0 0 0 0 0 -1.7856 3.0775 -0.0796 C 0 0 0 0 0 0 -3.1488 3.4165 0.0253 C 0 0 0 0 0 0 -4.1122 2.4160 0.2461 C 0 0 0 0 0 0 -3.7112 1.0733 0.3665 C 0 0 0 0 0 0 -2.3491 0.7305 0.2623 C 0 0 0 0 0 0 -5.7791 2.8346 0.3739 Cl 0 0 0 0 0 0 3.5701 2.6592 2.1175 N 0 3 0 0 0 0 2.6510 1.8870 2.3551 O 0 0 0 0 0 0 4.1723 3.3049 2.9651 O 0 5 0 0 0 0 2.8533 2.4984 -3.1499 H 0 0 0 0 0 0 4.5252 2.9595 -3.5524 H 0 0 0 0 0 0 4.1628 1.2811 -3.0707 H 0 0 0 0 0 0 5.6089 4.3689 0.9021 H 0 0 0 0 0 0 2.4467 0.5274 0.3463 H 0 0 0 0 0 0 2.5134 0.6237 -1.3940 H 0 0 0 0 0 0 0.1412 0.3601 0.2861 H 0 0 0 0 0 0 -1.0814 3.8800 -0.2349 H 0 0 0 0 0 0 -3.4590 4.4478 -0.0603 H 0 0 0 0 0 0 -4.4536 0.3076 0.5401 H 0 0 0 0 0 0 -2.0701 -0.3086 0.3594 H 0 0 0 0 0 0 5.0473 3.5779 -1.0424 N 0 3 0 0 0 0 5.6649 4.1140 -1.6449 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 5 1 0 0 0 2 31 2 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 31 32 1 0 0 0 M CHG 3 17 1 19 -1 31 1 M END > ZINC00205423 > 6.99998 > 7.6927e-05 > 1 > ZINC00205423-162 $$$$ ZINC00205431 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 4.0752 3.4174 -2.4518 C 0 0 0 0 0 0 4.0654 3.0720 -0.9974 C 0 0 0 0 0 0 4.7997 3.7182 -0.1017 N 0 0 0 0 0 0 4.5010 3.1088 1.1105 C 0 0 0 0 0 0 3.5828 2.1046 0.9107 C 0 0 0 0 0 0 3.3227 2.0753 -0.4704 N 0 0 0 0 0 0 2.4420 1.1782 -1.2169 C 0 0 0 0 0 0 1.0281 1.7485 -1.3295 C 0 0 0 0 0 0 0.7366 2.4213 -2.3147 O 0 0 0 0 0 0 0.1959 1.4751 -0.3099 N 0 0 0 0 0 0 -1.1528 1.8713 -0.1049 C 0 0 0 0 0 0 -1.9926 2.3804 -1.1262 C 0 0 0 0 0 0 -3.3242 2.7378 -0.8376 C 0 0 0 0 0 0 -3.8308 2.5856 0.4655 C 0 0 0 0 0 0 -3.0062 2.0718 1.4825 C 0 0 0 0 0 0 -1.6744 1.7133 1.1975 C 0 0 0 0 0 0 -5.7399 3.0975 0.8753 Br 0 0 0 0 0 0 3.0038 1.2675 1.9231 N 0 3 0 0 0 0 2.0587 0.5418 1.6280 O 0 0 0 0 0 0 3.4678 1.3355 3.0544 O 0 5 0 0 0 0 3.0690 3.6595 -2.7936 H 0 0 0 0 0 0 4.7107 4.2858 -2.6274 H 0 0 0 0 0 0 4.4633 2.5856 -3.0388 H 0 0 0 0 0 0 4.9542 3.4437 2.0327 H 0 0 0 0 0 0 2.4351 0.1877 -0.7641 H 0 0 0 0 0 0 2.8423 1.0308 -2.2200 H 0 0 0 0 0 0 0.6167 0.9559 0.4520 H 0 0 0 0 0 0 -1.6444 2.5015 -2.1407 H 0 0 0 0 0 0 -3.9606 3.1280 -1.6179 H 0 0 0 0 0 0 -3.3997 1.9536 2.4813 H 0 0 0 0 0 0 -1.0571 1.3201 1.9927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00205431 > -6.43557 > 0.000133192 > 1 > ZINC00205431-163 $$$$ ZINC00205431 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.9114 2.3256 -2.9137 C 0 0 0 0 0 0 4.1491 2.6805 -1.4774 C 0 0 0 0 0 0 4.9930 3.6950 0.3222 C 0 0 0 0 0 0 4.0081 2.8329 0.7214 C 0 0 0 0 0 0 3.5047 2.1988 -0.3938 N 0 0 0 0 0 0 2.3977 1.2211 -0.4910 C 0 0 0 0 0 0 1.0523 1.9479 -0.5442 C 0 0 0 0 0 0 1.0281 3.0754 -1.0337 O 0 0 0 0 0 0 -0.0150 1.2968 -0.0491 N 0 0 0 0 0 0 -1.3698 1.7251 0.0286 C 0 0 0 0 0 0 -1.7795 3.0782 -0.0750 C 0 0 0 0 0 0 -3.1425 3.4182 0.0292 C 0 0 0 0 0 0 -4.1069 2.4179 0.2443 C 0 0 0 0 0 0 -3.7082 1.0745 0.3601 C 0 0 0 0 0 0 -2.3463 0.7303 0.2566 C 0 0 0 0 0 0 -6.0581 2.9098 0.3928 Br 0 0 0 0 0 0 3.5729 2.6606 2.1169 N 0 3 0 0 0 0 2.6525 1.8898 2.3544 O 0 0 0 0 0 0 4.1751 3.3063 2.9643 O 0 5 0 0 0 0 2.8595 2.4945 -3.1507 H 0 0 0 0 0 0 4.5316 2.9552 -3.5526 H 0 0 0 0 0 0 4.1689 1.2773 -3.0696 H 0 0 0 0 0 0 5.6134 4.3681 0.9012 H 0 0 0 0 0 0 2.4511 0.5267 0.3469 H 0 0 0 0 0 0 2.5178 0.6221 -1.3935 H 0 0 0 0 0 0 0.1452 0.3588 0.2857 H 0 0 0 0 0 0 -1.0740 3.8805 -0.2259 H 0 0 0 0 0 0 -3.4535 4.4495 -0.0524 H 0 0 0 0 0 0 -4.4534 0.3106 0.5294 H 0 0 0 0 0 0 -2.0686 -0.3095 0.3501 H 0 0 0 0 0 0 5.0527 3.5755 -1.0429 N 0 3 0 0 0 0 5.6711 4.1107 -1.6455 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 5 1 0 0 0 2 31 2 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 31 32 1 0 0 0 M CHG 3 17 1 19 -1 31 1 M END > ZINC00205431 > 7.16101 > 0.000125441 > 1 > ZINC00205431-164 $$$$ ZINC00206256 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.4430 4.2117 0.0992 C 0 0 0 0 0 0 -1.2594 3.2689 0.0198 C 0 0 0 0 0 0 -1.4644 1.8745 0.0478 C 0 0 0 0 0 0 -0.3688 0.9929 -0.0287 C 0 0 0 0 0 0 0.9456 1.5057 -0.1370 C 0 0 0 0 0 0 1.1470 2.9008 -0.1647 C 0 0 0 0 0 0 0.0495 3.7811 -0.0882 C 0 0 0 0 0 0 2.4208 3.3903 -0.2652 O 0 0 0 0 0 0 2.1249 0.7241 -0.2199 N 0 0 0 0 0 0 2.2895 -0.6082 -0.2128 C 0 0 0 0 0 0 1.3757 -1.4291 -0.2351 O 0 0 0 0 0 0 3.7083 -1.0866 -0.2784 C 0 0 0 0 0 0 4.0216 -2.2772 -0.9653 C 0 0 0 0 0 0 5.3559 -2.7211 -0.9904 C 0 0 0 0 0 0 6.3267 -1.9610 -0.3133 C 0 0 0 0 0 0 6.0394 -0.8292 0.3627 N 0 0 0 0 0 0 4.7559 -0.4144 0.3854 C 0 0 0 0 0 0 5.8631 -4.4097 -1.9756 Br 0 0 0 0 0 0 -2.8047 4.4472 -0.9021 H 0 0 0 0 0 0 -3.2619 3.7627 0.6623 H 0 0 0 0 0 0 -2.1683 5.1436 0.5942 H 0 0 0 0 0 0 -2.4636 1.4704 0.1277 H 0 0 0 0 0 0 -0.5657 -0.0677 -0.0026 H 0 0 0 0 0 0 0.2030 4.8498 -0.1114 H 0 0 0 0 0 0 2.4491 4.3351 -0.2853 H 0 0 0 0 0 0 2.9485 1.3046 -0.2851 H 0 0 0 0 0 0 3.2535 -2.8439 -1.4720 H 0 0 0 0 0 0 7.3613 -2.2710 -0.3126 H 0 0 0 0 0 0 4.5685 0.4876 0.9500 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 24 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 M END > ZINC00206256 > -31.6837 > 0.000150476 > 1 > ZINC00206256-165 $$$$ ZINC00209835 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 10.0230 -2.6703 -0.1021 C 0 0 0 0 0 0 8.5430 -3.0640 -0.0892 C 0 0 0 0 0 0 7.7448 -1.8913 -0.0767 O 0 0 0 0 0 0 6.4107 -2.0114 -0.0645 C 0 0 0 0 0 0 5.8155 -3.0863 -0.0632 O 0 0 0 0 0 0 5.8787 -0.7359 -0.0541 N 0 0 0 0 0 0 4.5162 -0.3580 -0.0398 C 0 0 0 0 0 0 3.5026 -1.2298 -0.0340 N 0 0 0 0 0 0 2.2703 -0.5922 -0.0199 N 0 0 0 0 0 0 2.3777 0.7442 -0.0154 C 0 0 0 0 0 0 4.0440 1.3318 -0.0284 S 0 0 0 0 0 0 1.2366 1.6685 -0.0010 C 0 0 0 0 0 0 -0.0822 1.1552 0.0070 C 0 0 0 0 0 0 -1.1925 2.0226 0.0208 C 0 0 0 0 0 0 -0.9975 3.4152 0.0266 C 0 0 0 0 0 0 0.3077 3.9394 0.0188 C 0 0 0 0 0 0 1.4192 3.0728 0.0050 C 0 0 0 0 0 0 -2.5861 4.6604 0.0463 Br 0 0 0 0 0 0 10.2635 -2.0770 -0.9844 H 0 0 0 0 0 0 10.2807 -2.0840 0.7801 H 0 0 0 0 0 0 10.6583 -3.5560 -0.1118 H 0 0 0 0 0 0 8.3223 -3.6711 0.7903 H 0 0 0 0 0 0 8.3051 -3.6640 -0.9690 H 0 0 0 0 0 0 6.5647 -0.0012 -0.0575 H 0 0 0 0 0 0 -0.2500 0.0871 0.0027 H 0 0 0 0 0 0 -2.1952 1.6210 0.0268 H 0 0 0 0 0 0 0.4524 5.0098 0.0234 H 0 0 0 0 0 0 2.4070 3.5078 -0.0007 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC00209835 > -11.5954 > 0.000131894 > 1 > ZINC00209835-166 $$$$ ZINC00209851 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 7.0350 5.9822 0.1393 C 0 0 0 0 0 0 5.6635 6.3809 -0.0904 N 0 0 0 0 0 0 5.1799 7.6062 -0.5071 C 0 0 0 0 0 0 3.8280 7.4604 -0.5855 C 0 0 0 0 0 0 3.5461 6.1324 -0.1584 C 0 0 0 0 0 0 4.6749 5.4760 0.1122 N 0 0 0 0 0 0 2.1534 5.5961 -0.0070 C 0 0 0 0 0 0 1.1946 6.3274 0.2295 O 0 0 0 0 0 0 2.1038 4.2639 -0.1363 N 0 0 0 0 0 0 0.9989 3.3710 -0.0660 C 0 0 0 0 0 0 -0.3555 3.7883 -0.1017 C 0 0 0 0 0 0 -1.3946 2.8395 -0.0363 C 0 0 0 0 0 0 -1.0943 1.4684 0.0597 C 0 0 0 0 0 0 0.2476 1.0448 0.0856 C 0 0 0 0 0 0 1.2895 1.9898 0.0201 C 0 0 0 0 0 0 2.9273 1.4372 0.0456 Cl 0 0 0 0 0 0 -3.0392 3.3553 -0.0783 Cl 0 0 0 0 0 0 2.8873 8.4860 -1.0416 N 0 3 0 0 0 0 3.0903 9.6334 -0.6610 O 0 0 0 0 0 0 2.0240 8.1602 -1.8476 O 0 5 0 0 0 0 7.1560 5.6591 1.1738 H 0 0 0 0 0 0 7.2947 5.1568 -0.5243 H 0 0 0 0 0 0 7.7088 6.8177 -0.0523 H 0 0 0 0 0 0 5.8145 8.4522 -0.7260 H 0 0 0 0 0 0 3.0198 3.8418 -0.2296 H 0 0 0 0 0 0 -0.6283 4.8294 -0.1849 H 0 0 0 0 0 0 -1.8944 0.7441 0.1093 H 0 0 0 0 0 0 0.4801 -0.0077 0.1546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00209851 > -11.1917 > 0.000120781 > 1 > ZINC00209851-167 $$$$ ZINC00210966 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.9384 -1.7608 6.2343 C 0 0 0 0 0 0 -3.9178 -1.0196 5.4425 C 0 0 0 0 0 0 -3.1577 -1.6316 4.5272 N 0 0 0 0 0 0 -2.2923 -0.7156 3.9369 C 0 0 0 0 0 0 -1.3419 -0.9790 2.9278 C 0 0 0 0 0 0 -0.5230 0.0395 2.3960 C 0 0 0 0 0 0 -0.6376 1.3521 2.8971 C 0 0 0 0 0 0 -1.5764 1.6474 3.9034 C 0 0 0 0 0 0 -2.3951 0.6233 4.4117 C 0 0 0 0 0 0 -3.6393 0.7144 5.6540 S 0 0 0 0 0 0 0.3777 -0.2086 1.4297 N 0 0 0 0 0 0 0.2805 -1.3037 0.1006 S 0 0 0 0 0 0 0.3602 -2.6543 0.6754 O 0 0 0 0 0 0 1.2797 -0.8122 -0.8585 O 0 0 0 0 0 0 -1.3571 -1.0137 -0.5549 C 0 0 0 0 0 0 -1.5871 0.1148 -1.3663 C 0 0 0 0 0 0 -2.8812 0.3572 -1.8699 C 0 0 0 0 0 0 -3.9320 -0.5295 -1.5566 C 0 0 0 0 0 0 -3.6924 -1.6564 -0.7447 C 0 0 0 0 0 0 -2.4025 -1.9025 -0.2415 C 0 0 0 0 0 0 -4.7063 -2.5020 -0.4496 F 0 0 0 0 0 0 -5.4593 -1.0854 6.9127 H 0 0 0 0 0 0 -5.6682 -2.2187 5.5664 H 0 0 0 0 0 0 -4.4583 -2.5448 6.8200 H 0 0 0 0 0 0 -1.2438 -1.9991 2.5897 H 0 0 0 0 0 0 -0.0143 2.1481 2.5127 H 0 0 0 0 0 0 -1.6734 2.6513 4.2891 H 0 0 0 0 0 0 1.0904 0.4880 1.2894 H 0 0 0 0 0 0 -0.7689 0.7824 -1.5965 H 0 0 0 0 0 0 -3.0680 1.2187 -2.4948 H 0 0 0 0 0 0 -4.9267 -0.3507 -1.9388 H 0 0 0 0 0 0 -2.2150 -2.7645 0.3814 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 32 1 0 0 0 M END > ZINC00210966 > -29.243 > 0.000141136 > 1 > ZINC00210966-168 $$$$ ZINC00212732 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.1309 -0.1534 0.1971 C 0 0 0 0 0 0 -0.0929 1.3768 0.1152 C 0 0 0 0 0 0 -0.7793 2.1398 1.6154 S 0 0 0 0 0 0 -0.6668 3.8866 1.2656 C 0 0 0 0 0 0 -1.2222 4.6660 2.1834 N 0 0 0 0 0 0 -1.6956 7.7110 2.7719 H 0 0 0 0 0 0 -1.1918 5.9943 2.0190 C 0 0 0 0 0 0 -1.7670 6.7918 2.9616 O 0 0 0 0 0 0 -0.5700 6.5292 0.8792 C 0 0 0 0 0 0 -0.3003 7.8018 0.2851 C 0 0 0 0 0 0 0.3455 7.6758 -0.8484 N 0 0 0 0 0 0 0.5356 6.3363 -1.0390 N 0 0 0 0 0 0 -0.0167 5.5765 -0.0061 C 0 0 0 0 0 0 -0.0423 4.2284 0.1457 N 0 0 0 0 0 0 1.2181 5.8909 -2.2049 C 0 0 0 0 0 0 2.0108 4.7191 -2.1831 C 0 0 0 0 0 0 2.6852 4.2901 -3.3434 C 0 0 0 0 0 0 2.5785 5.0288 -4.5356 C 0 0 0 0 0 0 1.7987 6.1988 -4.5682 C 0 0 0 0 0 0 1.1234 6.6293 -3.4089 C 0 0 0 0 0 0 3.2267 4.6154 -5.6488 F 0 0 0 0 0 0 0.4500 -0.5153 1.0459 H 0 0 0 0 0 0 -1.1532 -0.5145 0.3128 H 0 0 0 0 0 0 0.2818 -0.6028 -0.7062 H 0 0 0 0 0 0 0.9340 1.7182 -0.0188 H 0 0 0 0 0 0 -0.6627 1.7205 -0.7488 H 0 0 0 0 0 0 -0.5575 8.7890 0.6418 H 0 0 0 0 0 0 2.1148 4.1399 -1.2776 H 0 0 0 0 0 0 3.2878 3.3943 -3.3219 H 0 0 0 0 0 0 1.7211 6.7649 -5.4844 H 0 0 0 0 0 0 0.5281 7.5300 -3.4501 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 14 2 0 0 0 4 5 1 0 0 0 5 7 2 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 13 2 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC00212732 > -95.5014 > 0.000109732 > 1 > ZINC00212732-169 $$$$ ZINC00223643 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.6019 2.0602 -4.0314 C 0 0 0 0 0 0 1.0204 1.7386 -2.6786 C 0 0 0 0 0 0 0.3799 0.4769 -2.3264 C 0 0 0 0 0 0 0.1014 -0.7159 -3.0385 C 0 0 0 0 0 0 0.4324 -0.8346 -4.3525 O 0 0 0 0 0 0 -0.5059 -1.7480 -2.4296 N 0 0 0 0 0 0 0.7529 -0.0110 -4.6811 H 0 0 0 0 0 0 -0.8497 -1.6331 -1.1508 C 0 0 0 0 0 0 -0.6761 -0.5922 -0.3416 N 0 0 0 0 0 0 -0.0601 0.4458 -0.9695 C 0 0 0 0 0 0 0.2839 1.9533 -0.1553 S 0 0 0 0 0 0 1.0190 2.6074 -1.5997 C 0 0 0 0 0 0 1.4854 4.0108 -1.4830 C 0 0 0 0 0 0 1.4254 4.7691 -2.4485 O 0 0 0 0 0 0 2.0546 4.3492 -0.3184 N 0 0 0 0 0 0 2.5889 5.6173 0.0084 C 0 0 0 0 0 0 3.8724 5.6602 0.5875 C 0 0 0 0 0 0 4.4516 6.8941 0.9395 C 0 0 0 0 0 0 3.7410 8.0919 0.7276 C 0 0 0 0 0 0 2.4441 8.0505 0.1784 C 0 0 0 0 0 0 1.8606 6.8177 -0.1727 C 0 0 0 0 0 0 0.5893 6.7982 -0.6394 F 0 0 0 0 0 0 4.5516 4.5081 0.8056 F 0 0 0 0 0 0 0.8204 2.3187 -4.7471 H 0 0 0 0 0 0 2.2926 2.9031 -3.9967 H 0 0 0 0 0 0 2.1736 1.2248 -4.4353 H 0 0 0 0 0 0 -1.3343 -2.4943 -0.7144 H 0 0 0 0 0 0 2.2466 3.5990 0.3253 H 0 0 0 0 0 0 5.4409 6.9166 1.3730 H 0 0 0 0 0 0 4.1840 9.0399 0.9972 H 0 0 0 0 0 0 1.8845 8.9631 0.0331 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 2 0 0 0 8 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 M END > ZINC00223643 > -43.7474 > 0.000125968 > 1 > ZINC00223643-170 $$$$ ZINC00223969 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.9866 9.2955 -3.5316 C 0 0 0 0 0 0 -1.1975 9.8454 -4.8111 C 0 0 0 0 0 0 -2.3843 9.5658 -5.5118 C 0 0 0 0 0 0 -3.3622 8.7387 -4.9314 C 0 0 0 0 0 0 -3.1549 8.1868 -3.6519 C 0 0 0 0 0 0 -1.9575 8.4557 -2.9437 C 0 0 0 0 0 0 -1.6750 7.9507 -1.6459 N 0 0 0 0 0 0 -2.2607 6.9474 -0.9696 C 0 0 0 0 0 0 -3.1733 6.2426 -1.3925 O 0 0 0 0 0 0 -1.6764 6.6637 0.4098 C 0 0 0 0 0 0 -0.3895 5.9883 0.2810 N 0 0 0 0 0 0 -0.2124 4.6375 -0.0084 C 0 0 0 0 0 0 -1.1407 3.6270 -0.3115 C 0 0 0 0 0 0 -0.6247 2.3345 -0.5620 C 0 0 0 0 0 0 0.7709 2.0869 -0.5049 C 0 0 0 0 0 0 1.6775 3.1285 -0.1977 C 0 0 0 0 0 0 1.1458 4.4057 0.0471 C 0 0 0 0 0 0 1.7901 5.5672 0.3572 O 0 0 0 0 0 0 0.8592 6.5597 0.5057 C 0 0 0 0 0 0 1.0981 7.7384 0.7541 O 0 0 0 0 0 0 1.3693 0.4999 -0.8145 Cl 0 0 0 0 0 0 -2.5858 10.0953 -6.7406 F 0 0 0 0 0 0 -0.0679 9.5230 -3.0106 H 0 0 0 0 0 0 -0.4509 10.4836 -5.2597 H 0 0 0 0 0 0 -4.2747 8.5298 -5.4697 H 0 0 0 0 0 0 -3.9337 7.5663 -3.2353 H 0 0 0 0 0 0 -0.8906 8.3740 -1.1720 H 0 0 0 0 0 0 -2.3655 6.0356 0.9755 H 0 0 0 0 0 0 -1.5769 7.5956 0.9691 H 0 0 0 0 0 0 -2.2021 3.8265 -0.3616 H 0 0 0 0 0 0 -1.3004 1.5264 -0.8027 H 0 0 0 0 0 0 2.7412 2.9477 -0.1540 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC00223969 > -4.75016 > 0.000149648 > 1 > ZINC00223969-171 $$$$ ZINC00225375 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 6.6528 7.2790 -1.6399 C 0 0 0 0 0 0 6.3921 6.0104 -0.8418 C 0 0 0 0 0 0 5.0625 5.5390 -0.7642 C 0 0 0 0 0 0 4.7457 4.3519 -0.0716 C 0 0 0 0 0 0 5.7795 3.6414 0.5767 C 0 0 0 0 0 0 7.1067 4.1060 0.5078 C 0 0 0 0 0 0 7.4350 5.2896 -0.1927 C 0 0 0 0 0 0 8.8496 5.7229 -0.2190 N 0 3 0 0 0 0 9.7080 4.8461 -0.2397 O 0 0 0 0 0 0 9.1059 6.9217 -0.1888 O 0 5 0 0 0 0 3.3172 3.8882 -0.0004 C 0 0 0 0 0 0 2.4036 4.7102 0.0108 O 0 0 0 0 0 0 3.1701 2.5541 -0.0657 N 0 0 0 0 0 0 1.9937 1.7759 0.0434 C 0 0 0 0 0 0 2.1185 0.4316 -0.3690 C 0 0 0 0 0 0 1.0048 -0.4257 -0.2831 C 0 0 0 0 0 0 -0.2033 0.0786 0.2217 C 0 0 0 0 0 0 -0.2413 1.4246 0.6215 C 0 0 0 0 0 0 0.8283 2.2418 0.5415 N 0 0 0 0 0 0 -1.8346 -1.1026 0.3703 Br 0 0 0 0 0 0 6.8744 8.1111 -0.9705 H 0 0 0 0 0 0 7.4948 7.1469 -2.3202 H 0 0 0 0 0 0 5.7871 7.5581 -2.2413 H 0 0 0 0 0 0 4.2654 6.0907 -1.2454 H 0 0 0 0 0 0 5.5664 2.7489 1.1474 H 0 0 0 0 0 0 7.8887 3.5555 1.0117 H 0 0 0 0 0 0 4.0235 2.0474 -0.2187 H 0 0 0 0 0 0 3.0482 0.0465 -0.7608 H 0 0 0 0 0 0 1.0754 -1.4558 -0.5995 H 0 0 0 0 0 0 -1.1482 1.8547 1.0199 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00225375 > 3.84312 > 0.00013118 > 1 > ZINC00225375-172 $$$$ ZINC00226539 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -4.1313 5.9306 2.6661 C 0 0 0 0 0 0 -4.2761 4.5658 2.3027 O 0 0 0 0 0 0 -3.1657 3.8861 1.8495 C 0 0 0 0 0 0 -1.8775 4.4633 1.7320 C 0 0 0 0 0 0 -0.7935 3.6993 1.2574 C 0 0 0 0 0 0 -0.9684 2.3483 0.8800 C 0 0 0 0 0 0 -2.2488 1.7734 1.0144 C 0 0 0 0 0 0 -3.3348 2.5327 1.4878 C 0 0 0 0 0 0 -5.1494 1.6575 1.6437 Br 0 0 0 0 0 0 0.1490 1.5034 0.3829 C 0 0 0 0 0 0 1.1369 1.8120 -0.3638 N 0 0 0 0 0 0 1.2477 3.0577 -0.9847 C 0 0 0 0 0 0 0.2703 3.5082 -1.9210 C 0 0 0 0 0 0 0.3870 4.7669 -2.5566 C 0 0 0 0 0 0 1.5124 5.5383 -2.2325 C 0 0 0 0 0 0 2.4717 5.1013 -1.3448 C 0 0 0 0 0 0 2.3825 3.8579 -0.7004 C 0 0 0 0 0 0 3.4337 6.1128 -1.2742 N 0 0 0 0 0 0 4.2671 6.0801 -0.7101 H 0 0 0 0 0 0 3.0844 7.1274 -2.0803 C 0 0 0 0 0 0 3.7090 8.1661 -2.2456 O 0 0 0 0 0 0 1.9239 6.7992 -2.6694 N 0 0 0 0 0 0 1.4281 7.3726 -3.3321 H 0 0 0 0 0 0 -3.8034 6.5365 1.8204 H 0 0 0 0 0 0 -5.0956 6.3186 2.9943 H 0 0 0 0 0 0 -3.4297 6.0513 3.4926 H 0 0 0 0 0 0 -1.6920 5.4915 2.0022 H 0 0 0 0 0 0 0.1811 4.1611 1.1903 H 0 0 0 0 0 0 -2.4150 0.7404 0.7453 H 0 0 0 0 0 0 0.0932 0.4649 0.7203 H 0 0 0 0 0 0 -0.5794 2.8832 -2.1551 H 0 0 0 0 0 0 -0.3553 5.1112 -3.2613 H 0 0 0 0 0 0 3.1445 3.5245 -0.0113 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 M END > ZINC00226539 > 18.6897 > 6.17284e-05 > 1 > ZINC00226539-173 $$$$ ZINC00229238 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.0229 -3.4780 -0.2149 C 0 0 0 0 0 0 -0.4242 -2.1178 -0.0281 C 0 0 0 0 0 0 -1.0961 -0.8831 0.2130 C 0 0 0 0 0 0 -0.0719 0.0141 0.2942 C 0 0 0 0 0 0 1.1118 -0.6667 0.1290 N 0 0 0 0 0 0 2.0427 -0.2836 0.2051 H 0 0 0 0 0 0 0.8978 -1.9821 -0.0768 N 0 0 0 0 0 0 -0.2276 1.4673 0.5309 C 0 0 0 0 0 0 -1.2518 1.9148 1.0456 O 0 0 0 0 0 0 0.7817 2.2398 0.0971 N 0 0 0 0 0 0 0.8255 3.5871 0.2414 N 0 0 0 0 0 0 1.8408 4.2027 -0.2499 C 0 0 0 0 0 0 2.0167 5.6663 -0.1498 C 0 0 0 0 0 0 0.9481 6.5873 -0.3494 C 0 0 0 0 0 0 1.1757 7.9724 -0.2241 C 0 0 0 0 0 0 2.4551 8.4644 0.0851 C 0 0 0 0 0 0 3.5198 7.5654 0.2634 C 0 0 0 0 0 0 3.3094 6.1777 0.1452 C 0 0 0 0 0 0 4.6741 5.1370 0.3854 Cl 0 0 0 0 0 0 -0.6498 6.0964 -0.8020 Cl 0 0 0 0 0 0 -0.6681 -4.1680 0.5506 H 0 0 0 0 0 0 -2.1103 -3.4425 -0.1541 H 0 0 0 0 0 0 -0.7557 -3.8914 -1.1873 H 0 0 0 0 0 0 -2.1526 -0.6783 0.3097 H 0 0 0 0 0 0 1.5458 1.8191 -0.4037 H 0 0 0 0 0 0 2.6335 3.6373 -0.7421 H 0 0 0 0 0 0 0.3576 8.6620 -0.3770 H 0 0 0 0 0 0 2.6199 9.5285 0.1778 H 0 0 0 0 0 0 4.5066 7.9399 0.4958 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 M END > ZINC00229238 > 26.6604 > 0.000147013 > 1 > ZINC00229238-174 $$$$ ZINC00229238 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.9950 -3.5365 0.0587 C 0 0 0 0 0 0 -0.4837 -2.1374 0.0086 C 0 0 0 0 0 0 -1.0534 -0.9574 0.3955 C 0 0 0 0 0 0 -0.0707 0.0306 0.0933 C 0 0 0 0 0 0 1.0281 -0.5000 -0.4418 N 0 0 0 0 0 0 1.4301 -2.4872 -0.8542 H 0 0 0 0 0 0 0.7618 -1.8212 -0.4872 N 0 0 0 0 0 0 -0.3205 1.4864 0.3766 C 0 0 0 0 0 0 -1.3716 1.8859 0.8814 O 0 0 0 0 0 0 0.7085 2.2680 0.0278 N 0 0 0 0 0 0 0.7511 3.6166 0.1623 N 0 0 0 0 0 0 1.8311 4.2057 -0.2079 C 0 0 0 0 0 0 2.0228 5.6676 -0.1110 C 0 0 0 0 0 0 0.9999 6.6042 -0.4388 C 0 0 0 0 0 0 1.2391 7.9870 -0.3099 C 0 0 0 0 0 0 2.4865 8.4620 0.1290 C 0 0 0 0 0 0 3.5081 7.5476 0.4348 C 0 0 0 0 0 0 3.2855 6.1620 0.3150 C 0 0 0 0 0 0 4.5981 5.1048 0.7175 Cl 0 0 0 0 0 0 -0.5500 6.1370 -1.0548 Cl 0 0 0 0 0 0 -0.3506 -4.1646 0.6741 H 0 0 0 0 0 0 -1.9980 -3.5676 0.4850 H 0 0 0 0 0 0 -1.0430 -3.9694 -0.9406 H 0 0 0 0 0 0 -2.0288 -0.7988 0.8329 H 0 0 0 0 0 0 1.5097 1.7969 -0.3700 H 0 0 0 0 0 0 2.6669 3.6156 -0.5877 H 0 0 0 0 0 0 0.4557 8.6879 -0.5607 H 0 0 0 0 0 0 2.6606 9.5244 0.2235 H 0 0 0 0 0 0 4.4710 7.9084 0.7674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 M END > ZINC00229238 > 38.1827 > 0.000130741 > 1 > ZINC00229238-175 $$$$ ZINC00229759 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.0582 -3.1247 2.1086 C 0 0 0 0 0 0 -0.4924 -1.7502 1.9245 C 0 0 0 0 0 0 -1.0808 -0.6352 1.2575 C 0 0 0 0 0 0 -0.1349 0.3381 1.3923 C 0 0 0 0 0 0 0.9199 -0.1809 2.1068 N 0 0 0 0 0 0 1.7378 0.3193 2.4235 H 0 0 0 0 0 0 0.7059 -1.4723 2.4296 N 0 0 0 0 0 0 -0.2429 1.7135 0.8560 C 0 0 0 0 0 0 -1.3372 2.1958 0.5666 O 0 0 0 0 0 0 0.9225 2.3457 0.6488 N 0 0 0 0 0 0 1.0393 3.6146 0.1769 N 0 0 0 0 0 0 2.2027 4.0969 -0.1008 C 0 0 0 0 0 0 3.4788 3.3570 -0.0778 C 0 0 0 0 0 0 3.6167 2.0906 -0.6940 C 0 0 0 0 0 0 4.8502 1.4108 -0.6569 C 0 0 0 0 0 0 5.9568 1.9973 -0.0133 C 0 0 0 0 0 0 5.8313 3.2648 0.5851 C 0 0 0 0 0 0 4.5986 3.9436 0.5490 C 0 0 0 0 0 0 7.4196 4.1103 1.4992 Br 0 0 0 0 0 0 -0.4081 -3.8772 1.6627 H 0 0 0 0 0 0 -1.1674 -3.3622 3.1667 H 0 0 0 0 0 0 -2.0399 -3.2133 1.6439 H 0 0 0 0 0 0 -2.0357 -0.5537 0.7584 H 0 0 0 0 0 0 1.7873 1.8585 0.8146 H 0 0 0 0 0 0 2.2551 5.1529 -0.3695 H 0 0 0 0 0 0 2.7813 1.6416 -1.2148 H 0 0 0 0 0 0 4.9513 0.4440 -1.1300 H 0 0 0 0 0 0 6.9064 1.4821 0.0160 H 0 0 0 0 0 0 4.5201 4.9158 1.0147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 M END > ZINC00229759 > 20.4617 > 0.000107112 > 1 > ZINC00229759-176 $$$$ ZINC00229761 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.8138 -3.2977 -0.3086 C 0 0 0 0 0 0 2.8839 -2.1556 -0.0358 C 0 0 0 0 0 0 1.4692 -2.1077 -0.2113 C 0 0 0 0 0 0 1.1528 -0.8410 0.1834 C 0 0 0 0 0 0 2.3098 -0.2106 0.5781 N 0 0 0 0 0 0 2.3853 0.7102 0.9850 H 0 0 0 0 0 0 3.3813 -1.0166 0.4371 N 0 0 0 0 0 0 -0.2105 -0.2644 0.1889 C 0 0 0 0 0 0 -1.2028 -0.9920 0.2060 O 0 0 0 0 0 0 -0.2779 1.0746 0.1089 N 0 0 0 0 0 0 -1.4362 1.7791 0.1254 N 0 0 0 0 0 0 -1.3608 3.0532 -0.0238 C 0 0 0 0 0 0 -2.5555 3.9117 -0.0211 C 0 0 0 0 0 0 -2.4042 5.3063 -0.1893 C 0 0 0 0 0 0 -3.5316 6.1518 -0.1905 C 0 0 0 0 0 0 -4.8193 5.6076 -0.0233 C 0 0 0 0 0 0 -4.9794 4.2197 0.1446 C 0 0 0 0 0 0 -3.8538 3.3747 0.1457 C 0 0 0 0 0 0 -6.8272 3.4430 0.3843 Br 0 0 0 0 0 0 4.3309 -3.6044 0.6005 H 0 0 0 0 0 0 3.2745 -4.1628 -0.6937 H 0 0 0 0 0 0 4.5681 -3.0193 -1.0444 H 0 0 0 0 0 0 0.7910 -2.8693 -0.5684 H 0 0 0 0 0 0 0.5677 1.6057 -0.0118 H 0 0 0 0 0 0 -0.3906 3.5344 -0.1593 H 0 0 0 0 0 0 -1.4221 5.7389 -0.3192 H 0 0 0 0 0 0 -3.4101 7.2177 -0.3197 H 0 0 0 0 0 0 -5.6878 6.2503 -0.0233 H 0 0 0 0 0 0 -3.9993 2.3113 0.2756 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 M END > ZINC00229761 > 15.7617 > 7.89457e-05 > 1 > ZINC00229761-177 $$$$ ZINC00229761 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.8022 -3.3820 -0.0433 C 0 0 0 0 0 0 2.8667 -2.2217 -0.0288 C 0 0 0 0 0 0 1.5017 -2.1669 -0.0487 C 0 0 0 0 0 0 1.1991 -0.7739 -0.0184 C 0 0 0 0 0 0 2.2976 -0.0207 0.0177 N 0 0 0 0 0 0 4.2758 -0.6283 0.0333 H 0 0 0 0 0 0 3.3056 -0.9167 0.0109 N 0 0 0 0 0 0 -0.2242 -0.2881 -0.0283 C 0 0 0 0 0 0 -1.1830 -1.0618 -0.0628 O 0 0 0 0 0 0 -0.3188 1.0466 0.0037 N 0 0 0 0 0 0 -1.4778 1.7509 0.0034 N 0 0 0 0 0 0 -1.3836 3.0318 0.0370 C 0 0 0 0 0 0 -2.5685 3.9032 0.0405 C 0 0 0 0 0 0 -2.3944 5.3047 0.0784 C 0 0 0 0 0 0 -3.5119 6.1633 0.0826 C 0 0 0 0 0 0 -4.8125 5.6251 0.0488 C 0 0 0 0 0 0 -4.9953 4.2303 0.0108 C 0 0 0 0 0 0 -3.8795 3.3724 0.0067 C 0 0 0 0 0 0 -6.8619 3.4628 -0.0376 Br 0 0 0 0 0 0 4.4263 -3.3902 0.8504 H 0 0 0 0 0 0 3.2523 -4.3229 -0.0756 H 0 0 0 0 0 0 4.4538 -3.3458 -0.9165 H 0 0 0 0 0 0 0.8012 -2.9893 -0.0803 H 0 0 0 0 0 0 0.5551 1.5540 0.0301 H 0 0 0 0 0 0 -0.4020 3.5086 0.0643 H 0 0 0 0 0 0 -1.4015 5.7314 0.1046 H 0 0 0 0 0 0 -3.3724 7.2343 0.1117 H 0 0 0 0 0 0 -5.6734 6.2777 0.0517 H 0 0 0 0 0 0 -4.0411 2.3039 -0.0227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 M END > ZINC00229761 > 26.9241 > 6.73987e-05 > 1 > ZINC00229761-178 $$$$ ZINC00235424 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 8.6116 4.0288 -0.6367 C 0 0 0 0 0 0 7.2866 4.4725 -0.0577 C 0 0 0 0 0 0 7.1448 5.7297 0.5514 C 0 0 0 0 0 0 5.8864 6.0792 1.0651 C 0 0 0 0 0 0 4.8272 5.1608 0.9496 C 0 0 0 0 0 0 5.0548 3.9130 0.3311 C 0 0 0 0 0 0 6.2682 3.6004 -0.1713 N 0 0 0 0 0 0 3.9267 3.0642 0.2442 N 0 0 0 0 0 0 3.8676 1.7575 -0.0628 C 0 0 0 0 0 0 4.8243 0.9921 -0.1569 O 0 0 0 0 0 0 2.4710 1.2107 -0.1585 C 0 0 0 0 0 0 1.4267 1.9623 -0.7427 C 0 0 0 0 0 0 0.1314 1.4182 -0.8356 C 0 0 0 0 0 0 -0.1383 0.1176 -0.3640 C 0 0 0 0 0 0 0.9071 -0.6589 0.1975 C 0 0 0 0 0 0 2.2005 -0.0983 0.2967 C 0 0 0 0 0 0 0.6867 -2.0290 0.6895 N 0 3 0 0 0 0 1.1768 -2.3215 1.7756 O 0 0 0 0 0 0 0.0715 -2.8160 -0.0211 O 0 5 0 0 0 0 -1.7661 -0.4567 -0.4689 Cl 0 0 0 0 0 0 8.7113 4.3869 -1.6610 H 0 0 0 0 0 0 9.4416 4.4194 -0.0484 H 0 0 0 0 0 0 8.6852 2.9406 -0.6453 H 0 0 0 0 0 0 7.9798 6.4113 0.6245 H 0 0 0 0 0 0 5.7349 7.0369 1.5411 H 0 0 0 0 0 0 3.8588 5.4239 1.3471 H 0 0 0 0 0 0 3.0418 3.4977 0.4333 H 0 0 0 0 0 0 1.6092 2.9524 -1.1364 H 0 0 0 0 0 0 -0.6667 2.0000 -1.2743 H 0 0 0 0 0 0 2.9990 -0.6905 0.7242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00235424 > -18.0763 > 8.13237e-05 > 1 > ZINC00235424-179 $$$$ ZINC00236284 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.1362 1.4331 2.2645 C 0 0 0 0 0 0 -2.7017 1.9126 2.2565 C 0 0 0 0 0 0 -1.9859 2.0427 1.0555 C 0 0 0 0 0 0 -0.6576 2.4905 1.1212 C 0 0 0 0 0 0 -0.1032 2.7892 2.3790 C 0 0 0 0 0 0 -0.8930 2.6406 3.5390 C 0 0 0 0 0 0 -2.1640 2.1932 3.4575 N 0 0 0 0 0 0 -0.2435 2.9478 4.7576 N 0 0 0 0 0 0 -0.7694 3.1412 5.9800 C 0 0 0 0 0 0 -1.9654 3.1571 6.2608 O 0 0 0 0 0 0 0.2648 3.3710 7.0464 C 0 0 0 0 0 0 1.2899 2.4145 7.2270 C 0 0 0 0 0 0 2.2573 2.5806 8.2370 C 0 0 0 0 0 0 2.2190 3.7065 9.0899 C 0 0 0 0 0 0 1.1944 4.6612 8.9076 C 0 0 0 0 0 0 0.2227 4.5039 7.9002 C 0 0 0 0 0 0 -0.9636 5.7509 7.7264 Cl 0 0 0 0 0 0 3.2311 3.8844 10.1497 N 0 3 0 0 0 0 4.1063 3.0320 10.2607 O 0 0 0 0 0 0 3.1533 4.8784 10.8638 O 0 5 0 0 0 0 -4.6664 1.7829 1.3791 H 0 0 0 0 0 0 -4.6635 1.8050 3.1440 H 0 0 0 0 0 0 -4.1668 0.3440 2.2820 H 0 0 0 0 0 0 -2.4428 1.8059 0.1056 H 0 0 0 0 0 0 -0.0719 2.6042 0.2207 H 0 0 0 0 0 0 0.9169 3.1380 2.4333 H 0 0 0 0 0 0 0.7524 3.0580 4.7009 H 0 0 0 0 0 0 1.3247 1.5311 6.6043 H 0 0 0 0 0 0 3.0282 1.8329 8.3641 H 0 0 0 0 0 0 1.1497 5.5322 9.5458 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00236284 > -20.5164 > 7.62318e-05 > 1 > ZINC00236284-180 $$$$ ZINC00240689 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 7.2142 5.8867 -0.8739 C 0 0 0 0 0 0 5.9603 6.2738 -0.1220 C 0 0 0 0 0 0 5.8817 7.4847 0.5846 C 0 0 0 0 0 0 4.6867 7.7827 1.2573 C 0 0 0 0 0 0 3.6255 6.8613 1.1967 C 0 0 0 0 0 0 3.7871 5.6623 0.4701 C 0 0 0 0 0 0 4.9397 5.3992 -0.1813 N 0 0 0 0 0 0 2.6593 4.8078 0.4553 N 0 0 0 0 0 0 2.5546 3.5368 0.0276 C 0 0 0 0 0 0 3.4711 2.8349 -0.3928 O 0 0 0 0 0 0 1.1585 2.9886 0.1121 C 0 0 0 0 0 0 0.1058 3.6939 -0.5181 C 0 0 0 0 0 0 -1.2216 3.2061 -0.5000 C 0 0 0 0 0 0 -1.4866 1.9872 0.1630 C 0 0 0 0 0 0 -0.4479 1.2765 0.7938 C 0 0 0 0 0 0 0.8725 1.7663 0.7740 C 0 0 0 0 0 0 2.0820 0.8576 1.6123 Cl 0 0 0 0 0 0 -2.3095 3.9569 -1.1615 N 0 3 0 0 0 0 -2.0387 5.0466 -1.6556 O 0 0 0 0 0 0 -3.4312 3.4613 -1.1734 O 0 5 0 0 0 0 7.2046 6.3282 -1.8701 H 0 0 0 0 0 0 8.1035 6.2326 -0.3475 H 0 0 0 0 0 0 7.2832 4.8033 -0.9800 H 0 0 0 0 0 0 6.7164 8.1701 0.6111 H 0 0 0 0 0 0 4.5845 8.7039 1.8120 H 0 0 0 0 0 0 2.7059 7.0862 1.7152 H 0 0 0 0 0 0 1.8178 5.2007 0.8354 H 0 0 0 0 0 0 0.3217 4.6128 -1.0457 H 0 0 0 0 0 0 -2.4923 1.5922 0.1901 H 0 0 0 0 0 0 -0.6636 0.3474 1.3018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00240689 > -16.6611 > 0.000192495 > 1 > ZINC00240689-181 $$$$ ZINC00240791 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -10.9333 -0.3065 -0.6126 C 0 0 0 0 0 0 -9.7346 0.6321 -0.6241 C 0 0 0 0 0 0 -9.8655 1.7662 -1.0754 O 0 0 0 0 0 0 -8.5883 0.1235 -0.1399 N 0 0 0 0 0 0 -7.3144 0.7420 -0.0108 C 0 0 0 0 0 0 -7.1199 2.1444 0.0017 C 0 0 0 0 0 0 -5.8277 2.6826 0.1534 C 0 0 0 0 0 0 -4.7135 1.8305 0.3145 C 0 0 0 0 0 0 -4.9047 0.4349 0.2972 C 0 0 0 0 0 0 -6.1964 -0.1049 0.1460 C 0 0 0 0 0 0 -3.4406 2.3304 0.4328 O 0 0 0 0 0 0 -3.0838 3.0465 1.5238 C 0 0 0 0 0 0 -3.8134 3.2979 2.4846 O 0 0 0 0 0 0 -1.6998 3.5073 1.4584 C 0 0 0 0 0 0 -0.9752 4.2576 2.3505 C 0 0 0 0 0 0 0.3265 4.4189 1.7961 C 0 0 0 0 0 0 0.2825 3.7501 0.6102 C 0 0 0 0 0 0 -0.9281 3.1868 0.3749 O 0 0 0 0 0 0 1.8260 3.5896 -0.6802 Br 0 0 0 0 0 0 -11.1485 -0.6429 0.4015 H 0 0 0 0 0 0 -11.8177 0.2048 -0.9943 H 0 0 0 0 0 0 -10.7461 -1.1755 -1.2431 H 0 0 0 0 0 0 -8.6300 -0.8461 0.1282 H 0 0 0 0 0 0 -7.9479 2.8303 -0.0977 H 0 0 0 0 0 0 -5.6972 3.7549 0.1534 H 0 0 0 0 0 0 -4.0561 -0.2250 0.4029 H 0 0 0 0 0 0 -6.3157 -1.1784 0.1420 H 0 0 0 0 0 0 -1.3492 4.6405 3.2895 H 0 0 0 0 0 0 1.1759 4.9473 2.2034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 M END > ZINC00240791 > 2.8758 > 0.000118637 > 1 > ZINC00240791-182 $$$$ ZINC00241028 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.1898 10.6644 0.2802 C 0 0 0 0 0 0 -0.5649 9.4624 -0.0003 N 0 0 0 0 0 0 -0.2750 8.1581 0.3564 C 0 0 0 0 0 0 -1.3009 7.4063 -0.1364 C 0 0 0 0 0 0 -2.1880 8.3189 -0.7726 C 0 0 0 0 0 0 -1.7264 9.5671 -0.6895 N 0 0 0 0 0 0 -3.4332 7.9304 -1.4669 N 0 3 0 0 0 0 -3.4204 6.9066 -2.1446 O 0 0 0 0 0 0 -4.3975 8.6839 -1.3770 O 0 5 0 0 0 0 -1.5129 5.9434 0.0598 C 0 0 0 0 0 0 -2.6103 5.5289 0.4165 O 0 0 0 0 0 0 -0.4286 5.1848 -0.1781 N 0 0 0 0 0 0 -0.2734 3.7724 -0.0816 C 0 0 0 0 0 0 1.0448 3.2678 -0.1362 C 0 0 0 0 0 0 1.2867 1.8824 -0.0579 C 0 0 0 0 0 0 0.2098 0.9857 0.0701 C 0 0 0 0 0 0 -1.1082 1.4746 0.1154 C 0 0 0 0 0 0 -1.3520 2.8594 0.0374 C 0 0 0 0 0 0 -2.6507 0.1834 0.2879 Br 0 0 0 0 0 0 0.4617 11.1551 -0.6549 H 0 0 0 0 0 0 -0.4164 11.3476 0.8761 H 0 0 0 0 0 0 1.0979 10.4219 0.8323 H 0 0 0 0 0 0 0.5976 7.8930 0.9356 H 0 0 0 0 0 0 0.3933 5.6922 -0.4592 H 0 0 0 0 0 0 1.8872 3.9373 -0.2349 H 0 0 0 0 0 0 2.2986 1.5056 -0.0967 H 0 0 0 0 0 0 0.3885 -0.0781 0.1299 H 0 0 0 0 0 0 -2.3802 3.1864 0.0634 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 28 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00241028 > 17.4842 > 0.000124498 > 1 > ZINC00241028-183 $$$$ ZINC00253353 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 11.1091 0.3198 0.2074 C 0 0 0 0 0 0 9.7174 -0.2967 0.1151 C 0 0 0 0 0 0 9.6213 -1.5196 0.0341 O 0 0 0 0 0 0 8.5471 0.6270 0.1276 C 0 0 0 0 0 0 8.6953 2.0172 0.3465 C 0 0 0 0 0 0 7.5659 2.8569 0.3711 C 0 0 0 0 0 0 6.2809 2.3196 0.1738 C 0 0 0 0 0 0 6.1135 0.9395 -0.0607 C 0 0 0 0 0 0 7.2511 0.0973 -0.0694 C 0 0 0 0 0 0 4.7869 0.4607 -0.2300 N 0 0 0 0 0 0 4.3647 -0.6525 -0.8560 C 0 0 0 0 0 0 5.0984 -1.4144 -1.4804 O 0 0 0 0 0 0 2.9084 -0.9037 -0.8522 C 0 0 0 0 0 0 2.1639 -1.7357 -1.6557 C 0 0 0 0 0 0 0.7719 -1.7345 -1.3380 C 0 0 0 0 0 0 0.5050 -0.9021 -0.2882 C 0 0 0 0 0 0 1.9088 -0.1043 0.3492 S 0 0 0 0 0 0 -1.3360 -0.6026 0.4840 Br 0 0 0 0 0 0 11.2569 1.0454 -0.5918 H 0 0 0 0 0 0 11.2425 0.8129 1.1695 H 0 0 0 0 0 0 11.8681 -0.4563 0.1107 H 0 0 0 0 0 0 9.6678 2.4593 0.5053 H 0 0 0 0 0 0 7.6853 3.9169 0.5431 H 0 0 0 0 0 0 5.4269 2.9808 0.1957 H 0 0 0 0 0 0 7.1433 -0.9679 -0.2219 H 0 0 0 0 0 0 4.0573 1.0512 0.1337 H 0 0 0 0 0 0 2.5807 -2.3373 -2.4512 H 0 0 0 0 0 0 0.0413 -2.3263 -1.8698 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 M END > ZINC00253353 > 5.63581 > 0.000110423 > 1 > ZINC00253353-184 $$$$ ZINC00253604 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.2187 1.0792 0.2601 C 0 0 0 0 0 0 1.0861 1.9042 0.1254 C 0 0 0 0 0 0 -0.1235 1.3764 -0.3608 C 0 0 0 0 0 0 -0.2042 0.0002 -0.6956 C 0 0 0 0 0 0 0.9341 -0.8194 -0.5686 C 0 0 0 0 0 0 2.1536 -0.2890 -0.0798 C 0 0 0 0 0 0 3.3462 -1.0509 0.0603 N 0 0 0 0 0 0 3.4975 -2.3842 0.1367 C 0 0 0 0 0 0 2.5861 -3.2061 0.1301 O 0 0 0 0 0 0 4.9197 -2.8406 0.2636 C 0 0 0 0 0 0 5.8825 -2.3648 -0.6574 C 0 0 0 0 0 0 7.2079 -2.8333 -0.6137 C 0 0 0 0 0 0 7.5838 -3.7893 0.3461 C 0 0 0 0 0 0 6.6329 -4.2696 1.2670 C 0 0 0 0 0 0 5.3009 -3.7977 1.2440 C 0 0 0 0 0 0 4.3587 -4.2913 2.2648 N 0 3 0 0 0 0 4.2878 -5.5044 2.4268 O 0 0 0 0 0 0 3.7748 -3.4601 2.9529 O 0 5 0 0 0 0 8.3665 -2.2415 -1.7439 Cl 0 0 0 0 0 0 -1.3763 -0.5539 -1.1578 O 0 0 0 0 0 0 -2.5357 0.2326 -0.9091 C 0 0 0 0 0 0 -2.2569 1.6910 -1.3043 C 0 0 0 0 0 0 -1.2079 2.2126 -0.4956 O 0 0 0 0 0 0 3.1356 1.5122 0.6324 H 0 0 0 0 0 0 1.1437 2.9501 0.3879 H 0 0 0 0 0 0 0.8410 -1.8566 -0.8529 H 0 0 0 0 0 0 4.1936 -0.5208 0.1802 H 0 0 0 0 0 0 5.6039 -1.6568 -1.4253 H 0 0 0 0 0 0 8.6007 -4.1535 0.3751 H 0 0 0 0 0 0 6.9239 -5.0004 2.0084 H 0 0 0 0 0 0 -3.3658 -0.1678 -1.4912 H 0 0 0 0 0 0 -2.8139 0.1613 0.1434 H 0 0 0 0 0 0 -1.9822 1.7612 -2.3578 H 0 0 0 0 0 0 -3.1491 2.3007 -1.1616 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00253604 > 8.28381 > 0.000100298 > 1 > ZINC00253604-185 $$$$ ZINC00253821 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.4372 0.9974 -2.4514 C 0 0 0 0 0 0 -2.9962 0.5129 -1.1391 C 0 0 0 0 0 0 -4.1397 -0.2455 -1.0770 C 0 0 0 0 0 0 -4.5874 -0.5986 0.5632 S 0 0 0 0 0 0 -3.2140 0.2784 1.2013 C 0 0 0 0 0 0 -2.4414 0.7783 0.1677 C 0 0 0 0 0 0 -1.1779 1.5453 0.4323 C 0 0 0 0 0 0 -1.0187 2.2683 1.4116 O 0 0 0 0 0 0 -0.1752 1.3126 -0.4050 N 0 0 0 0 0 0 -2.9778 0.4525 2.5309 N 0 0 0 0 0 0 -3.4735 -0.2108 3.5900 C 0 0 0 0 0 0 -4.2435 -1.1672 3.5251 O 0 0 0 0 0 0 -2.9878 0.3068 4.9142 C 0 0 0 0 0 0 -1.6196 0.6275 5.0903 C 0 0 0 0 0 0 -1.1467 1.0960 6.3318 C 0 0 0 0 0 0 -2.0363 1.2432 7.4120 C 0 0 0 0 0 0 -3.3968 0.9209 7.2479 C 0 0 0 0 0 0 -3.8751 0.4532 6.0082 C 0 0 0 0 0 0 -5.1954 0.1752 5.8864 F 0 0 0 0 0 0 -4.9855 -0.7450 -2.2031 C 0 0 0 0 0 0 -1.6700 0.3222 -2.8299 H 0 0 0 0 0 0 -3.2090 1.0708 -3.2177 H 0 0 0 0 0 0 -2.0026 1.9934 -2.3634 H 0 0 0 0 0 0 -0.3029 0.6550 -1.1559 H 0 0 0 0 0 0 0.7043 1.7731 -0.2373 H 0 0 0 0 0 0 -2.3243 1.1923 2.7528 H 0 0 0 0 0 0 -0.9198 0.5056 4.2756 H 0 0 0 0 0 0 -0.1005 1.3377 6.4565 H 0 0 0 0 0 0 -1.6774 1.6009 8.3661 H 0 0 0 0 0 0 -4.0844 1.0330 8.0730 H 0 0 0 0 0 0 -4.3782 -1.2497 -2.9545 H 0 0 0 0 0 0 -5.7320 -1.4566 -1.8488 H 0 0 0 0 0 0 -5.5136 0.0776 -2.6855 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00253821 > 1.37715 > 3.92095e-05 > 1 > ZINC00253821-186 $$$$ ZINC00253854 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.2020 -1.5399 1.0320 C 0 0 0 0 0 0 1.9406 -1.4465 0.4005 C 0 0 0 0 0 0 1.2994 -0.1981 0.4022 C 0 0 0 0 0 0 1.8693 0.9076 0.9981 C 0 0 0 0 0 0 3.1199 0.8423 1.6324 C 0 0 0 0 0 0 3.7936 -0.4030 1.6450 C 0 0 0 0 0 0 5.1513 -0.5228 2.3100 C 0 0 0 0 0 0 6.1473 -1.0284 1.3805 N 0 0 0 0 0 0 7.3595 -1.4559 1.7438 C 0 0 0 0 0 0 7.7586 -1.4365 2.9047 O 0 0 0 0 0 0 8.2564 -1.9000 0.6246 C 0 0 0 0 0 0 7.7381 -2.5461 -0.5200 C 0 0 0 0 0 0 8.6048 -2.9660 -1.5472 C 0 0 0 0 0 0 9.9956 -2.7630 -1.4428 C 0 0 0 0 0 0 10.5318 -2.1413 -0.2864 C 0 0 0 0 0 0 9.6514 -1.7128 0.7326 C 0 0 0 0 0 0 11.9774 -1.9201 -0.1153 N 0 3 0 0 0 0 12.3324 -0.8231 0.3044 O 0 0 0 0 0 0 12.7449 -2.8469 -0.3492 O 0 5 0 0 0 0 10.9853 -3.2633 -2.7698 Cl 0 0 0 0 0 0 1.0451 1.9759 0.8564 O 0 0 0 0 0 0 -0.0751 1.5057 0.1509 C 0 0 0 0 0 0 0.0992 0.1407 -0.1320 O 0 0 0 0 0 0 3.7135 -2.4917 1.0521 H 0 0 0 0 0 0 1.4792 -2.3043 -0.0661 H 0 0 0 0 0 0 3.5450 1.7229 2.0913 H 0 0 0 0 0 0 5.4779 0.4442 2.6966 H 0 0 0 0 0 0 5.0634 -1.1927 3.1680 H 0 0 0 0 0 0 5.9146 -1.0160 0.4009 H 0 0 0 0 0 0 6.6780 -2.7321 -0.6190 H 0 0 0 0 0 0 8.2027 -3.4488 -2.4265 H 0 0 0 0 0 0 10.0596 -1.2377 1.6148 H 0 0 0 0 0 0 -0.1813 2.0624 -0.7810 H 0 0 0 0 0 0 -0.9722 1.6420 0.7562 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00253854 > 13.9507 > 0.000116482 > 1 > ZINC00253854-187 $$$$ ZINC00255598 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.2386 1.2043 0.3175 C 0 0 0 0 0 0 -0.7419 1.6339 1.3655 C 0 0 0 0 0 0 -2.1095 1.6428 1.2773 C 0 0 0 0 0 0 -2.7268 2.1963 2.7951 S 0 0 0 0 0 0 -1.2040 2.4308 3.4506 N 0 0 0 0 0 0 -0.2695 2.0971 2.6071 N 0 0 0 0 0 0 -3.0495 1.2423 0.2105 C 0 0 0 0 0 0 -2.6838 0.4669 -0.6720 O 0 0 0 0 0 0 -4.2681 1.8080 0.2329 N 0 0 0 0 0 0 -5.2376 1.5625 -0.6810 N 0 0 0 0 0 0 -6.3631 2.1619 -0.5230 C 0 0 0 0 0 0 -7.5219 1.9945 -1.4261 C 0 0 0 0 0 0 -8.8028 2.2323 -0.8690 C 0 0 0 0 0 0 -9.9681 2.0865 -1.6444 C 0 0 0 0 0 0 -9.8755 1.7052 -2.9934 C 0 0 0 0 0 0 -8.6112 1.4802 -3.5655 C 0 0 0 0 0 0 -7.4354 1.6255 -2.8010 C 0 0 0 0 0 0 -5.9375 1.3778 -3.6338 Cl 0 0 0 0 0 0 -8.9334 2.6004 0.4300 F 0 0 0 0 0 0 0.1363 0.1409 0.1008 H 0 0 0 0 0 0 1.2677 1.3806 0.6311 H 0 0 0 0 0 0 0.0793 1.7457 -0.6150 H 0 0 0 0 0 0 -4.5001 2.4605 0.9647 H 0 0 0 0 0 0 -6.5022 2.8196 0.3368 H 0 0 0 0 0 0 -10.9345 2.2674 -1.1963 H 0 0 0 0 0 0 -10.7697 1.5922 -3.5898 H 0 0 0 0 0 0 -8.5365 1.1997 -4.6067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 M END > ZINC00255598 > 20.4418 > 0.000133439 > 1 > ZINC00255598-188 $$$$ ZINC00255790 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 8.7909 5.7419 -1.0194 C 0 0 0 0 0 0 7.4190 5.2706 -0.5611 C 0 0 0 0 0 0 7.2935 3.9447 -0.0926 C 0 0 0 0 0 0 6.0459 3.4429 0.3208 C 0 0 0 0 0 0 4.8965 4.2607 0.2595 C 0 0 0 0 0 0 5.0265 5.5919 -0.1894 C 0 0 0 0 0 0 6.2734 6.1159 -0.5998 C 0 0 0 0 0 0 6.3310 7.5204 -1.0591 N 0 3 0 0 0 0 5.3785 7.9438 -1.7060 O 0 0 0 0 0 0 7.3073 8.2006 -0.7614 O 0 5 0 0 0 0 3.5555 3.7548 0.7077 C 0 0 0 0 0 0 2.7577 4.5218 1.2418 O 0 0 0 0 0 0 3.3095 2.4781 0.3693 N 0 0 0 0 0 0 2.1959 1.6666 0.6898 C 0 0 0 0 0 0 2.0647 0.4893 -0.0778 C 0 0 0 0 0 0 0.9955 -0.3898 0.1797 C 0 0 0 0 0 0 0.0900 -0.0764 1.2048 C 0 0 0 0 0 0 0.2983 1.1082 1.9304 C 0 0 0 0 0 0 1.3260 1.9457 1.6841 N 0 0 0 0 0 0 -1.4619 -1.2992 1.6225 Br 0 0 0 0 0 0 9.2218 6.4265 -0.2879 H 0 0 0 0 0 0 9.4811 4.9068 -1.1420 H 0 0 0 0 0 0 8.7264 6.2566 -1.9787 H 0 0 0 0 0 0 8.1619 3.3027 -0.0427 H 0 0 0 0 0 0 5.9874 2.4319 0.6986 H 0 0 0 0 0 0 4.1529 6.2300 -0.2141 H 0 0 0 0 0 0 4.0209 2.0509 -0.1963 H 0 0 0 0 0 0 2.7603 0.2523 -0.8691 H 0 0 0 0 0 0 0.8709 -1.2923 -0.4001 H 0 0 0 0 0 0 -0.3705 1.3876 2.7311 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00255790 > -0.331264 > 9.23221e-05 > 1 > ZINC00255790-189 $$$$ ZINC00257531 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.0743 -3.1351 2.0627 C 0 0 0 0 0 0 -0.5074 -1.7594 1.8905 C 0 0 0 0 0 0 -1.0883 -0.6425 1.2203 C 0 0 0 0 0 0 -0.1446 0.3309 1.3700 C 0 0 0 0 0 0 0.9017 -0.1899 2.0954 N 0 0 0 0 0 0 1.7158 0.3091 2.4233 H 0 0 0 0 0 0 0.6842 -1.4824 2.4116 N 0 0 0 0 0 0 -0.2475 1.7083 0.8379 C 0 0 0 0 0 0 -1.3390 2.1911 0.5387 O 0 0 0 0 0 0 0.9195 2.3426 0.6459 N 0 0 0 0 0 0 1.0387 3.6149 0.1841 N 0 0 0 0 0 0 2.2037 4.1012 -0.0793 C 0 0 0 0 0 0 3.4816 3.3636 -0.0516 C 0 0 0 0 0 0 4.5958 3.9460 0.5906 C 0 0 0 0 0 0 5.8315 3.2692 0.6275 C 0 0 0 0 0 0 5.9650 2.0102 0.0132 C 0 0 0 0 0 0 4.8640 1.4288 -0.6427 C 0 0 0 0 0 0 3.6280 2.1044 -0.6805 C 0 0 0 0 0 0 7.7350 1.0426 0.0674 Br 0 0 0 0 0 0 -0.4175 -3.8855 1.6230 H 0 0 0 0 0 0 -1.1972 -3.3762 3.1185 H 0 0 0 0 0 0 -2.0496 -3.2231 1.5846 H 0 0 0 0 0 0 -2.0371 -0.5598 0.7098 H 0 0 0 0 0 0 1.7832 1.8562 0.8190 H 0 0 0 0 0 0 2.2566 5.1594 -0.3391 H 0 0 0 0 0 0 4.5075 4.9134 1.0654 H 0 0 0 0 0 0 6.6813 3.7141 1.1247 H 0 0 0 0 0 0 4.9751 0.4679 -1.1244 H 0 0 0 0 0 0 2.7986 1.6581 -1.2120 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00257531 > 22.3414 > 0.000107755 > 1 > ZINC00257531-190 $$$$ ZINC00257533 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.9723 -3.4823 -0.2738 C 0 0 0 0 0 0 -0.4409 -2.1065 -0.0124 C 0 0 0 0 0 0 -1.1126 -0.8573 -0.1627 C 0 0 0 0 0 0 -0.1625 0.0493 0.2060 C 0 0 0 0 0 0 0.9741 -0.6380 0.5631 N 0 0 0 0 0 0 1.8215 -0.2440 0.9446 H 0 0 0 0 0 0 0.8081 -1.9687 0.4226 N 0 0 0 0 0 0 -0.3457 1.5182 0.2225 C 0 0 0 0 0 0 -1.4715 2.0127 0.2741 O 0 0 0 0 0 0 0.7767 2.2476 0.1136 N 0 0 0 0 0 0 0.8059 3.6029 0.1343 N 0 0 0 0 0 0 1.9417 4.1779 -0.0417 C 0 0 0 0 0 0 2.0840 5.6430 -0.0378 C 0 0 0 0 0 0 0.9718 6.4964 0.1568 C 0 0 0 0 0 0 1.1372 7.8958 0.1560 C 0 0 0 0 0 0 2.4136 8.4543 -0.0391 C 0 0 0 0 0 0 3.5252 7.6137 -0.2336 C 0 0 0 0 0 0 3.3615 6.2138 -0.2331 C 0 0 0 0 0 0 2.6519 10.4586 -0.0402 Br 0 0 0 0 0 0 -0.9507 -4.0868 0.6328 H 0 0 0 0 0 0 -2.0025 -3.4474 -0.6270 H 0 0 0 0 0 0 -0.3768 -3.9932 -1.0303 H 0 0 0 0 0 0 -2.1220 -0.6503 -0.4880 H 0 0 0 0 0 0 1.6566 1.7829 -0.0334 H 0 0 0 0 0 0 2.8412 3.5811 -0.2019 H 0 0 0 0 0 0 -0.0166 6.0840 0.3075 H 0 0 0 0 0 0 0.2851 8.5429 0.3047 H 0 0 0 0 0 0 4.5028 8.0480 -0.3833 H 0 0 0 0 0 0 4.2262 5.5838 -0.3845 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00257533 > 17.382 > 8.45857e-05 > 1 > ZINC00257533-191 $$$$ ZINC00257533 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.0420 -3.5152 -0.0016 C 0 0 0 0 0 0 -0.5062 -2.1243 0.0028 C 0 0 0 0 0 0 -1.1426 -0.9155 -0.0171 C 0 0 0 0 0 0 -0.0882 0.0442 0.0006 C 0 0 0 0 0 0 1.1141 -0.5293 0.0295 N 0 0 0 0 0 0 1.5792 -2.5456 0.0499 H 0 0 0 0 0 0 0.8434 -1.8505 0.0305 N 0 0 0 0 0 0 -0.3804 1.5194 -0.0133 C 0 0 0 0 0 0 -1.5306 1.9619 -0.0403 O 0 0 0 0 0 0 0.7276 2.2699 0.0067 N 0 0 0 0 0 0 0.7561 3.6257 0.0004 N 0 0 0 0 0 0 1.9116 4.1871 0.0224 C 0 0 0 0 0 0 2.0707 5.6502 0.0183 C 0 0 0 0 0 0 0.9535 6.5185 -0.0103 C 0 0 0 0 0 0 1.1356 7.9159 -0.0136 C 0 0 0 0 0 0 2.4339 8.4572 0.0116 C 0 0 0 0 0 0 3.5507 7.6016 0.0401 C 0 0 0 0 0 0 3.3701 6.2038 0.0434 C 0 0 0 0 0 0 2.6960 10.4586 0.0070 Br 0 0 0 0 0 0 -0.7292 -4.0557 0.8920 H 0 0 0 0 0 0 -2.1320 -3.5107 -0.0250 H 0 0 0 0 0 0 -0.6912 -4.0647 -0.8753 H 0 0 0 0 0 0 -2.2054 -0.7212 -0.0410 H 0 0 0 0 0 0 1.6050 1.7682 0.0282 H 0 0 0 0 0 0 2.8169 3.5775 0.0450 H 0 0 0 0 0 0 -0.0510 6.1183 -0.0299 H 0 0 0 0 0 0 0.2796 8.5742 -0.0354 H 0 0 0 0 0 0 4.5454 8.0222 0.0594 H 0 0 0 0 0 0 4.2383 5.5608 0.0654 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00257533 > 28.5532 > 0.000171081 > 1 > ZINC00257533-192 $$$$ ZINC00257538 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 10.7062 5.0423 0.1632 C 0 0 0 0 0 0 9.2336 4.8511 -0.0325 C 0 0 0 0 0 0 8.5158 3.6292 -0.1930 C 0 0 0 0 0 0 7.2239 4.0460 -0.3260 C 0 0 0 0 0 0 7.2060 5.4200 -0.2648 N 0 0 0 0 0 0 6.4046 6.0185 -0.3997 H 0 0 0 0 0 0 8.4439 5.9202 -0.0770 N 0 0 0 0 0 0 6.0554 3.1564 -0.5138 C 0 0 0 0 0 0 6.1985 2.0129 -0.9447 O 0 0 0 0 0 0 4.8708 3.6617 -0.1321 N 0 0 0 0 0 0 3.6924 2.9982 -0.2336 N 0 0 0 0 0 0 2.6350 3.5925 0.1888 C 0 0 0 0 0 0 1.2913 2.9840 0.1411 C 0 0 0 0 0 0 0.2048 3.8645 -0.0692 C 0 0 0 0 0 0 -1.1154 3.3809 -0.1443 C 0 0 0 0 0 0 -1.3673 2.0058 -0.0022 C 0 0 0 0 0 0 -0.2996 1.1194 0.2224 C 0 0 0 0 0 0 1.0257 1.5933 0.3013 C 0 0 0 0 0 0 2.2578 0.4264 0.6437 Cl 0 0 0 0 0 0 -2.9830 1.4110 -0.0930 Cl 0 0 0 0 0 0 11.1320 5.6393 -0.6431 H 0 0 0 0 0 0 10.9114 5.5549 1.1029 H 0 0 0 0 0 0 11.2293 4.0865 0.1828 H 0 0 0 0 0 0 8.8781 2.6113 -0.2072 H 0 0 0 0 0 0 4.8390 4.5667 0.3049 H 0 0 0 0 0 0 2.7047 4.6083 0.5810 H 0 0 0 0 0 0 0.3770 4.9245 -0.1894 H 0 0 0 0 0 0 -1.9366 4.0627 -0.3136 H 0 0 0 0 0 0 -0.4978 0.0647 0.3445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 M END > ZINC00257538 > 22.6425 > 0.000123007 > 1 > ZINC00257538-193 $$$$ ZINC00258373 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.0442 7.1052 0.4004 C 0 0 0 0 0 0 -1.3330 5.7157 0.3292 O 0 0 0 0 0 0 -2.6473 5.3301 0.1513 C 0 0 0 0 0 0 -3.7317 6.2385 0.0637 C 0 0 0 0 0 0 -5.0451 5.7647 -0.1132 C 0 0 0 0 0 0 -5.2907 4.3837 -0.2029 C 0 0 0 0 0 0 -4.2227 3.4720 -0.1177 C 0 0 0 0 0 0 -2.8977 3.9420 0.0568 C 0 0 0 0 0 0 -1.7538 3.1054 0.1558 N 0 0 0 0 0 0 -1.6383 1.7710 0.0807 C 0 0 0 0 0 0 -2.5501 0.9954 -0.1934 O 0 0 0 0 0 0 -0.2407 1.2518 0.2669 C 0 0 0 0 0 0 0.6507 1.8560 1.1822 C 0 0 0 0 0 0 1.9481 1.3364 1.3510 C 0 0 0 0 0 0 2.3680 0.2063 0.6227 C 0 0 0 0 0 0 1.4811 -0.4261 -0.2833 C 0 0 0 0 0 0 0.1817 0.1095 -0.4488 C 0 0 0 0 0 0 1.8820 -1.6191 -1.0553 N 0 3 0 0 0 0 1.2912 -1.8397 -2.1086 O 0 0 0 0 0 0 2.7630 -2.3466 -0.6108 O 0 5 0 0 0 0 3.6335 -0.2398 0.8059 F 0 0 0 0 0 0 -6.9032 3.8107 -0.4154 Cl 0 0 0 0 0 0 0.0295 7.2439 0.5274 H 0 0 0 0 0 0 -1.3359 7.6213 -0.5154 H 0 0 0 0 0 0 -1.5390 7.5726 1.2528 H 0 0 0 0 0 0 -3.5857 7.3054 0.1302 H 0 0 0 0 0 0 -5.8687 6.4606 -0.1792 H 0 0 0 0 0 0 -4.4525 2.4203 -0.1888 H 0 0 0 0 0 0 -0.8946 3.6123 0.3038 H 0 0 0 0 0 0 0.3481 2.7115 1.7698 H 0 0 0 0 0 0 2.6323 1.8014 2.0460 H 0 0 0 0 0 0 -0.5055 -0.3688 -1.1340 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00258373 > 11.2738 > 0.000123667 > 1 > ZINC00258373-194 $$$$ ZINC00259609 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -5.9254 -0.7699 0.4704 C 0 0 0 0 0 0 -4.5890 -0.0598 0.6351 C 0 0 0 0 0 0 -3.7222 -0.5658 1.3403 O 0 0 0 0 0 0 -4.4734 1.1181 0.0074 N 0 0 0 0 0 0 -3.3597 1.9956 -0.0069 C 0 0 0 0 0 0 -2.0265 1.5350 -0.1055 C 0 0 0 0 0 0 -0.9545 2.4540 -0.1734 C 0 0 0 0 0 0 -1.2272 3.8389 -0.1279 C 0 0 0 0 0 0 -2.5513 4.3052 -0.0307 C 0 0 0 0 0 0 -3.6145 3.3859 0.0227 C 0 0 0 0 0 0 -5.2738 3.9945 0.1534 S 0 0 0 0 0 0 -5.5891 3.9862 1.8996 C 0 0 0 0 0 0 -4.6696 3.4616 2.8381 C 0 0 0 0 0 0 -4.9803 3.4725 4.2124 C 0 0 0 0 0 0 -6.2041 4.0058 4.6569 C 0 0 0 0 0 0 -7.1211 4.5287 3.7267 C 0 0 0 0 0 0 -6.8137 4.5172 2.3521 C 0 0 0 0 0 0 -6.5020 4.0163 5.9771 F 0 0 0 0 0 0 0.4630 1.9693 -0.3082 C 0 0 0 0 0 0 0.6728 0.7416 -0.4173 O 0 0 0 0 0 0 -6.1330 -0.9515 -0.5839 H 0 0 0 0 0 0 -5.9076 -1.7312 0.9847 H 0 0 0 0 0 0 -6.7304 -0.1698 0.8940 H 0 0 0 0 0 0 -5.3094 1.5005 -0.4037 H 0 0 0 0 0 0 -1.8029 0.4776 -0.1439 H 0 0 0 0 0 0 -0.4033 4.5370 -0.1777 H 0 0 0 0 0 0 -2.7448 5.3662 -0.0013 H 0 0 0 0 0 0 -3.7224 3.0399 2.5362 H 0 0 0 0 0 0 -4.2773 3.0685 4.9259 H 0 0 0 0 0 0 -8.0589 4.9372 4.0713 H 0 0 0 0 0 0 -7.5193 4.9188 1.6401 H 0 0 0 0 0 0 1.3834 2.8173 -0.3198 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC00259609 > -19.0009 > 6.54765e-05 > 1 > ZINC00259609-195 $$$$ ZINC00259774 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.4996 0.3940 0.3879 C 0 0 0 0 0 0 -4.5856 1.9087 0.2887 C 0 0 0 0 0 0 -5.8396 2.5339 0.4555 C 0 0 0 0 0 0 -5.9544 3.9333 0.3706 C 0 0 0 0 0 0 -4.8142 4.7166 0.1221 C 0 0 0 0 0 0 -3.5595 4.1015 -0.0457 C 0 0 0 0 0 0 -3.4322 2.6916 0.0282 C 0 0 0 0 0 0 -2.1897 2.0117 -0.1180 N 0 0 0 0 0 0 -1.0127 2.4432 -0.5991 C 0 0 0 0 0 0 -0.7867 3.5751 -1.0199 O 0 0 0 0 0 0 0.0522 1.4221 -0.6051 C 0 0 0 0 0 0 1.3611 1.5052 -1.0056 C 0 0 0 0 0 0 1.9409 0.2205 -0.7967 C 0 0 0 0 0 0 0.9315 -0.5449 -0.2838 C 0 0 0 0 0 0 -0.2273 0.1596 -0.1567 O 0 0 0 0 0 0 1.0408 -1.9253 0.0860 N 0 3 0 0 0 0 2.1241 -2.4834 -0.0574 O 0 0 0 0 0 0 0.0377 -2.4757 0.5274 O 0 5 0 0 0 0 -4.9554 6.4333 0.0294 Cl 0 0 0 0 0 0 -3.8549 0.0998 1.2167 H 0 0 0 0 0 0 -5.4809 -0.0503 0.5572 H 0 0 0 0 0 0 -4.1002 -0.0288 -0.5346 H 0 0 0 0 0 0 -6.7240 1.9447 0.6503 H 0 0 0 0 0 0 -6.9158 4.4089 0.4992 H 0 0 0 0 0 0 -2.7090 4.7414 -0.2229 H 0 0 0 0 0 0 -2.1886 1.0368 0.1372 H 0 0 0 0 0 0 1.8326 2.3943 -1.4012 H 0 0 0 0 0 0 2.9526 -0.1055 -0.9922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00259774 > 17.8139 > 9.38179e-05 > 1 > ZINC00259774-196 $$$$ ZINC00263797 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -10.7711 5.6564 0.3349 C 0 0 0 0 0 0 -9.3624 5.2350 0.0495 C 0 0 0 0 0 0 -8.5237 4.3780 0.8220 C 0 0 0 0 0 0 -7.3663 4.3497 0.1009 C 0 0 0 0 0 0 -7.5383 5.1233 -1.0229 N 0 0 0 0 0 0 -6.8831 5.2326 -1.7832 H 0 0 0 0 0 0 -8.7665 5.6790 -1.0534 N 0 0 0 0 0 0 -6.1456 3.6008 0.4733 C 0 0 0 0 0 0 -6.2057 2.6324 1.2301 O 0 0 0 0 0 0 -4.9928 4.0981 -0.0033 N 0 0 0 0 0 0 -3.7802 3.5212 0.1825 N 0 0 0 0 0 0 -2.7448 4.1746 -0.2057 C 0 0 0 0 0 0 -1.3787 3.6422 -0.0701 C 0 0 0 0 0 0 -0.3919 4.5321 0.4106 C 0 0 0 0 0 0 0.9371 4.1065 0.5880 C 0 0 0 0 0 0 1.2934 2.7830 0.2770 C 0 0 0 0 0 0 0.3277 1.8878 -0.2201 C 0 0 0 0 0 0 -1.0115 2.3075 -0.4032 C 0 0 0 0 0 0 -2.1493 1.1873 -1.0825 Cl 0 0 0 0 0 0 0.8214 0.2788 -0.6134 Cl 0 0 0 0 0 0 -10.8446 6.7406 0.4187 H 0 0 0 0 0 0 -11.4421 5.3366 -0.4622 H 0 0 0 0 0 0 -11.1315 5.2238 1.2678 H 0 0 0 0 0 0 -8.7270 3.8661 1.7515 H 0 0 0 0 0 0 -5.0042 4.9663 -0.5112 H 0 0 0 0 0 0 -2.8525 5.1766 -0.6240 H 0 0 0 0 0 0 -0.6538 5.5500 0.6644 H 0 0 0 0 0 0 1.6821 4.7922 0.9666 H 0 0 0 0 0 0 2.3124 2.4499 0.4122 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 M END > ZINC00263797 > 28.5838 > 0.000155418 > 1 > ZINC00263797-197 $$$$ ZINC00263797 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -10.8818 5.4486 0.1740 C 0 0 0 0 0 0 -9.4106 5.2165 0.1195 C 0 0 0 0 0 0 -8.6564 4.1378 0.4855 C 0 0 0 0 0 0 -7.3155 4.5215 0.1896 C 0 0 0 0 0 0 -7.2445 5.7505 -0.3208 N 0 0 0 0 0 0 -8.7867 7.0749 -0.7082 H 0 0 0 0 0 0 -8.5288 6.1607 -0.3582 N 0 0 0 0 0 0 -6.1650 3.5894 0.4532 C 0 0 0 0 0 0 -6.3248 2.4729 0.9496 O 0 0 0 0 0 0 -4.9840 4.1098 0.0982 N 0 0 0 0 0 0 -3.7850 3.4857 0.2085 N 0 0 0 0 0 0 -2.7453 4.1528 -0.1419 C 0 0 0 0 0 0 -1.3802 3.6019 -0.0758 C 0 0 0 0 0 0 -0.3651 4.4838 0.3593 C 0 0 0 0 0 0 0.9684 4.0507 0.4727 C 0 0 0 0 0 0 1.3015 2.7262 0.1427 C 0 0 0 0 0 0 0.3079 1.8380 -0.3095 C 0 0 0 0 0 0 -1.0364 2.2651 -0.4286 C 0 0 0 0 0 0 -2.2065 1.1468 -1.0543 Cl 0 0 0 0 0 0 0.7746 0.2268 -0.7269 Cl 0 0 0 0 0 0 -11.2836 5.6355 -0.8220 H 0 0 0 0 0 0 -11.3964 4.5793 0.5841 H 0 0 0 0 0 0 -11.1178 6.3053 0.8055 H 0 0 0 0 0 0 -8.9921 3.1998 0.9044 H 0 0 0 0 0 0 -5.0101 5.0420 -0.2917 H 0 0 0 0 0 0 -2.8497 5.1866 -0.4761 H 0 0 0 0 0 0 -0.6080 5.5030 0.6264 H 0 0 0 0 0 0 1.7342 4.7319 0.8162 H 0 0 0 0 0 0 2.3237 2.3868 0.2285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 M END > ZINC00263797 > 39.86 > 0.000110379 > 1 > ZINC00263797-198 $$$$ ZINC00263808 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 7.2893 10.7884 -0.1986 C 0 0 0 0 0 0 6.4714 9.5438 -0.0399 C 0 0 0 0 0 0 5.1222 9.4254 0.4069 C 0 0 0 0 0 0 4.8951 8.0816 0.3497 C 0 0 0 0 0 0 6.0473 7.4685 -0.0849 N 0 0 0 0 0 0 6.2075 6.4756 -0.1664 H 0 0 0 0 0 0 7.0207 8.3684 -0.3318 N 0 0 0 0 0 0 3.6222 7.4157 0.7089 C 0 0 0 0 0 0 2.8015 7.9784 1.4325 O 0 0 0 0 0 0 3.4188 6.2080 0.1571 N 0 0 0 0 0 0 2.3110 5.4539 0.3631 N 0 0 0 0 0 0 2.2566 4.3082 -0.2134 C 0 0 0 0 0 0 1.0953 3.4146 -0.0789 C 0 0 0 0 0 0 1.3792 2.0529 0.1754 C 0 0 0 0 0 0 0.3434 1.1177 0.3505 C 0 0 0 0 0 0 -0.9947 1.5362 0.2695 C 0 0 0 0 0 0 -1.2905 2.8850 -0.0012 C 0 0 0 0 0 0 -0.2619 3.8395 -0.1929 C 0 0 0 0 0 0 -0.6592 5.2783 -0.5444 C 0 0 0 0 0 0 -1.9366 5.3367 -0.9267 F 0 0 0 0 0 0 -0.5218 6.0700 0.5172 F 0 0 0 0 0 0 0.0675 5.7498 -1.5591 F 0 0 0 0 0 0 8.1742 10.7566 0.4368 H 0 0 0 0 0 0 7.6221 10.9074 -1.2296 H 0 0 0 0 0 0 6.7160 11.6748 0.0718 H 0 0 0 0 0 0 4.4268 10.1920 0.7174 H 0 0 0 0 0 0 4.0903 5.8460 -0.4978 H 0 0 0 0 0 0 3.1001 3.9492 -0.8053 H 0 0 0 0 0 0 2.4032 1.7162 0.2578 H 0 0 0 0 0 0 0.5752 0.0817 0.5555 H 0 0 0 0 0 0 -1.7959 0.8240 0.4097 H 0 0 0 0 0 0 -2.3256 3.1861 -0.0688 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M END > ZINC00263808 > 28.8326 > 7.57011e-05 > 1 > ZINC00263808-199 $$$$ ZINC00263808 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 7.4214 10.7470 -0.0668 C 0 0 0 0 0 0 6.4824 9.5911 -0.0069 C 0 0 0 0 0 0 5.3034 9.3560 -0.6557 C 0 0 0 0 0 0 4.8795 8.0814 -0.1774 C 0 0 0 0 0 0 5.7364 7.5635 0.7021 N 0 0 0 0 0 0 7.5062 8.3726 1.4057 H 0 0 0 0 0 0 6.7071 8.4950 0.7965 N 0 0 0 0 0 0 3.5990 7.4576 -0.6601 C 0 0 0 0 0 0 2.8803 8.0013 -1.5006 O 0 0 0 0 0 0 3.3505 6.2738 -0.0871 N 0 0 0 0 0 0 2.2602 5.5014 -0.3182 N 0 0 0 0 0 0 2.2123 4.3676 0.2810 C 0 0 0 0 0 0 1.0831 3.4366 0.1258 C 0 0 0 0 0 0 1.4189 2.0723 -0.0344 C 0 0 0 0 0 0 0.4226 1.0973 -0.2211 C 0 0 0 0 0 0 -0.9287 1.4783 -0.2467 C 0 0 0 0 0 0 -1.2775 2.8300 -0.0705 C 0 0 0 0 0 0 -0.2900 3.8251 0.1314 C 0 0 0 0 0 0 -0.7504 5.2674 0.3765 C 0 0 0 0 0 0 -2.0526 5.3050 0.6675 F 0 0 0 0 0 0 -0.1110 5.8140 1.4119 F 0 0 0 0 0 0 -0.5640 6.0072 -0.7148 F 0 0 0 0 0 0 8.4086 10.4298 -0.4031 H 0 0 0 0 0 0 7.0592 11.5049 -0.7619 H 0 0 0 0 0 0 7.5262 11.2146 0.9123 H 0 0 0 0 0 0 4.7970 9.9886 -1.3707 H 0 0 0 0 0 0 4.0375 5.9527 0.5811 H 0 0 0 0 0 0 3.0441 4.0459 0.9103 H 0 0 0 0 0 0 2.4552 1.7640 -0.0340 H 0 0 0 0 0 0 0.6959 0.0597 -0.3531 H 0 0 0 0 0 0 -1.6996 0.7353 -0.3964 H 0 0 0 0 0 0 -2.3227 3.1018 -0.0842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 26 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M END > ZINC00263808 > 39.9914 > 0.000103182 > 1 > ZINC00263808-200 $$$$ ZINC00264644 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.0833 -0.3078 0.4429 C 0 0 0 0 0 0 2.7116 1.1341 0.2089 C 0 0 0 0 0 0 3.6393 2.2560 0.2914 C 0 0 0 0 0 0 5.0252 2.3672 0.5645 C 0 0 0 0 0 0 5.7794 1.2596 0.7983 O 0 0 0 0 0 0 5.6214 3.5709 0.5866 N 0 0 0 0 0 0 5.2677 0.4809 0.6539 H 0 0 0 0 0 0 4.8958 4.6572 0.3414 C 0 0 0 0 0 0 3.5984 4.7344 0.0594 N 0 0 0 0 0 0 3.0064 3.5097 0.0403 C 0 0 0 0 0 0 1.3084 3.3039 -0.3181 S 0 0 0 0 0 0 1.4388 1.5723 -0.1179 C 0 0 0 0 0 0 0.1896 0.8148 -0.3779 C 0 0 0 0 0 0 0.2445 -0.2901 -0.9126 O 0 0 0 0 0 0 -0.9446 1.3960 0.0522 N 0 0 0 0 0 0 -2.2908 0.9502 -0.0470 C 0 0 0 0 0 0 -2.6614 -0.3937 -0.3017 C 0 0 0 0 0 0 -4.0213 -0.7553 -0.3686 C 0 0 0 0 0 0 -5.0214 0.2141 -0.1760 C 0 0 0 0 0 0 -4.6622 1.5479 0.0875 C 0 0 0 0 0 0 -3.3036 1.9134 0.1553 C 0 0 0 0 0 0 -6.3268 -0.1355 -0.2397 F 0 0 0 0 0 0 3.6003 -0.7287 -0.4203 H 0 0 0 0 0 0 3.7255 -0.4232 1.3161 H 0 0 0 0 0 0 2.2123 -0.9365 0.6295 H 0 0 0 0 0 0 5.4286 5.5964 0.3730 H 0 0 0 0 0 0 -0.8114 2.3139 0.4444 H 0 0 0 0 0 0 -1.9251 -1.1704 -0.4428 H 0 0 0 0 0 0 -4.3003 -1.7797 -0.5657 H 0 0 0 0 0 0 -5.4342 2.2880 0.2373 H 0 0 0 0 0 0 -3.0515 2.9440 0.3583 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 2 0 0 0 8 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC00264644 > -34.5425 > 8.09764e-05 > 1 > ZINC00264644-201 $$$$ ZINC00264705 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -3.7486 -3.4030 0.2506 C 0 0 0 0 0 0 -2.8638 -2.2141 0.0337 C 0 0 0 0 0 0 -1.4407 -2.1768 -0.0525 C 0 0 0 0 0 0 -1.1785 -0.8526 -0.2481 C 0 0 0 0 0 0 -2.3763 -0.1776 -0.2899 N 0 0 0 0 0 0 -2.5082 0.8036 -0.4872 H 0 0 0 0 0 0 -3.4185 -1.0140 -0.1097 N 0 0 0 0 0 0 0.1716 -0.2635 -0.3980 C 0 0 0 0 0 0 1.1290 -0.9615 -0.7299 O 0 0 0 0 0 0 0.2758 1.0403 -0.0931 N 0 0 0 0 0 0 1.4235 1.7561 -0.1882 N 0 0 0 0 0 0 1.3840 2.9894 0.1701 C 0 0 0 0 0 0 2.5449 3.9038 0.1154 C 0 0 0 0 0 0 2.2604 5.2863 -0.0077 C 0 0 0 0 0 0 3.2971 6.2353 -0.0803 C 0 0 0 0 0 0 4.6385 5.8211 -0.0261 C 0 0 0 0 0 0 4.9376 4.4543 0.1106 C 0 0 0 0 0 0 3.9087 3.4932 0.1874 C 0 0 0 0 0 0 4.4032 1.8492 0.4124 Cl 0 0 0 0 0 0 0.9780 5.7247 -0.0655 F 0 0 0 0 0 0 -4.4324 -3.5374 -0.5874 H 0 0 0 0 0 0 -3.1639 -4.3167 0.3542 H 0 0 0 0 0 0 -4.3464 -3.2844 1.1541 H 0 0 0 0 0 0 -0.7225 -2.9810 0.0181 H 0 0 0 0 0 0 -0.5262 1.5290 0.2669 H 0 0 0 0 0 0 0.4408 3.4154 0.5163 H 0 0 0 0 0 0 3.0562 7.2838 -0.1799 H 0 0 0 0 0 0 5.4357 6.5487 -0.0825 H 0 0 0 0 0 0 5.9685 4.1342 0.1657 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 M END > ZINC00264705 > 25.2015 > 8.27902e-05 > 1 > ZINC00264705-202 $$$$ ZINC00264705 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -3.7786 -3.4407 0.0510 C 0 0 0 0 0 0 -2.8439 -2.2803 0.0158 C 0 0 0 0 0 0 -1.5018 -2.1990 0.2582 C 0 0 0 0 0 0 -1.1856 -0.8222 0.0642 C 0 0 0 0 0 0 -2.2554 -0.1033 -0.2738 N 0 0 0 0 0 0 -4.2072 -0.7399 -0.5303 H 0 0 0 0 0 0 -3.2578 -1.0049 -0.2993 N 0 0 0 0 0 0 0.2196 -0.3160 0.2402 C 0 0 0 0 0 0 1.1494 -1.0590 0.5601 O 0 0 0 0 0 0 0.3303 0.9992 0.0168 N 0 0 0 0 0 0 1.4788 1.7161 0.0970 N 0 0 0 0 0 0 1.3970 2.9772 -0.1339 C 0 0 0 0 0 0 2.5476 3.9047 -0.0812 C 0 0 0 0 0 0 2.2557 5.2673 0.1763 C 0 0 0 0 0 0 3.2834 6.2253 0.2583 C 0 0 0 0 0 0 4.6229 5.8415 0.0794 C 0 0 0 0 0 0 4.9283 4.4964 -0.1913 C 0 0 0 0 0 0 3.9087 3.5265 -0.2790 C 0 0 0 0 0 0 4.4100 1.9165 -0.6731 Cl 0 0 0 0 0 0 0.9759 5.6788 0.3566 F 0 0 0 0 0 0 -4.2414 -3.5974 -0.9234 H 0 0 0 0 0 0 -3.2508 -4.3555 0.3213 H 0 0 0 0 0 0 -4.5690 -3.2817 0.7847 H 0 0 0 0 0 0 -0.8241 -2.9940 0.5351 H 0 0 0 0 0 0 -0.5227 1.4810 -0.2332 H 0 0 0 0 0 0 0.4232 3.4148 -0.3614 H 0 0 0 0 0 0 3.0365 7.2573 0.4615 H 0 0 0 0 0 0 5.4129 6.5762 0.1428 H 0 0 0 0 0 0 5.9568 4.2004 -0.3422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 7 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 M END > ZINC00264705 > 36.7395 > 0.000105655 > 1 > ZINC00264705-203 $$$$ ZINC00268177 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 3.3937 2.8740 -0.0777 C 0 0 0 0 0 0 2.5297 1.7546 -0.0029 C 0 0 0 0 0 0 1.1531 2.0189 0.0525 C 0 0 0 0 0 0 0.6526 3.2974 0.0304 C 0 0 0 0 0 0 1.4816 4.4268 -0.0441 C 0 0 0 0 0 0 2.8806 4.2078 -0.0851 C 0 0 0 0 0 0 3.7102 5.3270 -0.1784 N 0 0 0 0 0 0 4.7047 5.4403 0.6026 C 0 0 0 0 0 0 5.7008 6.5464 0.6416 C 0 0 0 0 0 0 6.7643 6.4034 1.5656 C 0 0 0 0 0 0 7.7657 7.3852 1.6886 C 0 0 0 0 0 0 7.7199 8.5353 0.8846 C 0 0 0 0 0 0 6.6726 8.6983 -0.0374 C 0 0 0 0 0 0 5.6646 7.7208 -0.1679 C 0 0 0 0 0 0 4.4267 8.0449 -1.3340 Cl 0 0 0 0 0 0 8.9436 9.7412 1.0305 Cl 0 0 0 0 0 0 -0.8253 3.1936 0.0889 C 0 0 0 0 0 0 -1.6250 4.1247 0.0945 O 0 0 0 0 0 0 -1.0963 1.8774 0.1396 N 0 0 0 0 0 0 -0.0044 1.0933 0.1243 C 0 0 0 0 0 0 0.0428 -0.1328 0.1638 O 0 0 0 0 0 0 4.4579 2.6999 -0.1434 H 0 0 0 0 0 0 2.9053 0.7412 0.0014 H 0 0 0 0 0 0 1.0613 5.4227 -0.0694 H 0 0 0 0 0 0 4.8783 4.6574 1.3474 H 0 0 0 0 0 0 6.8240 5.5277 2.1963 H 0 0 0 0 0 0 8.5699 7.2577 2.3992 H 0 0 0 0 0 0 6.6388 9.5848 -0.6534 H 0 0 0 0 0 0 -2.0302 1.5144 0.1850 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 M END > ZINC00268177 > 9.01561 > 0.000213168 > 1 > ZINC00268177-204 $$$$ ZINC00268222 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.0372 -0.7095 -7.4364 C 0 0 0 0 0 0 1.9707 -0.0964 -6.7501 C 0 0 0 0 0 0 0.8990 0.4935 -7.4605 C 0 0 0 0 0 0 0.9214 0.4545 -8.8742 C 0 0 0 0 0 0 1.9864 -0.1579 -9.5622 C 0 0 0 0 0 0 3.0455 -0.7406 -8.8433 C 0 0 0 0 0 0 1.9898 -0.1925 -11.2864 Cl 0 0 0 0 0 0 -0.2094 1.1304 -6.7549 C 0 0 0 0 0 0 -1.3412 1.7681 -7.1842 C 0 0 0 0 0 0 -2.0444 2.1779 -6.0166 C 0 0 0 0 0 0 -1.2922 1.7616 -4.9539 C 0 0 0 0 0 0 -0.1713 1.1218 -5.3929 O 0 0 0 0 0 0 -1.5074 1.8977 -3.5367 C 0 0 0 0 0 0 -0.6707 1.4441 -2.6654 N 0 0 0 0 0 0 -0.8629 1.5986 -1.3114 N 0 0 0 0 0 0 -0.1690 0.6835 -0.4181 C 0 0 0 0 0 0 -0.5107 1.3145 0.9126 C 0 0 0 0 0 0 -0.1667 0.8846 2.0095 O 0 0 0 0 0 0 -1.2359 2.3972 0.6814 N 0 0 0 0 0 0 -1.4444 2.6083 -0.6149 C 0 0 0 0 0 0 -2.0682 3.5639 -1.0696 O 0 0 0 0 0 0 3.8502 -1.1565 -6.8829 H 0 0 0 0 0 0 1.9854 -0.0840 -5.6686 H 0 0 0 0 0 0 0.1213 0.8940 -9.4511 H 0 0 0 0 0 0 3.8616 -1.2098 -9.3719 H 0 0 0 0 0 0 -1.6255 1.9200 -8.2141 H 0 0 0 0 0 0 -2.9820 2.7117 -5.9607 H 0 0 0 0 0 0 -2.4273 2.4017 -3.2391 H 0 0 0 0 0 0 -0.5623 -0.3310 -0.4860 H 0 0 0 0 0 0 0.9084 0.6814 -0.5866 H 0 0 0 0 0 0 -1.5783 3.0051 1.4045 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 M END > ZINC00268222 > -0.757817 > 0.000144837 > 1 > ZINC00268222-205 $$$$ ZINC00268792 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.4900 1.0112 -2.4709 C 0 0 0 0 0 0 -3.0264 0.5274 -1.1490 C 0 0 0 0 0 0 -4.1684 -0.2310 -1.0659 C 0 0 0 0 0 0 -4.5860 -0.5823 0.5824 S 0 0 0 0 0 0 -3.2003 0.2940 1.1958 C 0 0 0 0 0 0 -2.4487 0.7950 0.1473 C 0 0 0 0 0 0 -1.1822 1.5647 0.3845 C 0 0 0 0 0 0 -1.0126 2.3100 1.3444 O 0 0 0 0 0 0 -0.1888 1.3125 -0.4584 N 0 0 0 0 0 0 -2.9378 0.4659 2.5214 N 0 0 0 0 0 0 -3.4283 -0.1895 3.5896 C 0 0 0 0 0 0 -4.1807 -1.1615 3.5261 O 0 0 0 0 0 0 -2.9262 0.3031 4.9192 C 0 0 0 0 0 0 -2.8895 1.6894 5.2128 C 0 0 0 0 0 0 -2.4443 2.1427 6.4696 C 0 0 0 0 0 0 -2.0360 1.2221 7.4515 C 0 0 0 0 0 0 -2.0723 -0.1559 7.1716 C 0 0 0 0 0 0 -2.5147 -0.6165 5.9160 C 0 0 0 0 0 0 -2.5085 -1.9514 5.6839 F 0 0 0 0 0 0 -3.2807 2.6083 4.2968 F 0 0 0 0 0 0 -5.0337 -0.7317 -2.1764 C 0 0 0 0 0 0 -1.7317 0.3341 -2.8634 H 0 0 0 0 0 0 -3.2755 1.0874 -3.2229 H 0 0 0 0 0 0 -2.0506 2.0056 -2.3900 H 0 0 0 0 0 0 -0.3242 0.6364 -1.1912 H 0 0 0 0 0 0 0.6936 1.7726 -0.3063 H 0 0 0 0 0 0 -2.2922 1.2180 2.7295 H 0 0 0 0 0 0 -2.4219 3.2029 6.6764 H 0 0 0 0 0 0 -1.6966 1.5712 8.4159 H 0 0 0 0 0 0 -1.7583 -0.8705 7.9186 H 0 0 0 0 0 0 -4.4393 -1.2360 -2.9384 H 0 0 0 0 0 0 -5.7729 -1.4441 -1.8085 H 0 0 0 0 0 0 -5.5710 0.0902 -2.6495 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC00268792 > 2.01071 > 9.25174e-05 > 1 > ZINC00268792-206 $$$$ ZINC00269327 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.8135 -4.7709 1.0493 C 0 0 0 0 0 0 0.9976 -6.1561 1.2370 C 0 0 0 0 0 0 0.2502 -7.0880 0.4856 C 0 0 0 0 0 0 -0.6849 -6.6161 -0.4602 C 0 0 0 0 0 0 -0.8715 -5.2319 -0.6492 C 0 0 0 0 0 0 -0.1159 -4.2979 0.0930 C 0 0 0 0 0 0 -0.3419 -2.8262 -0.1119 C 0 0 0 0 0 0 -1.4542 -2.4062 -0.4217 O 0 0 0 0 0 0 0.7671 -2.0728 -0.0218 N 0 0 0 0 0 0 0.9040 -0.6633 -0.1347 C 0 0 0 0 0 0 2.2007 -0.1584 -0.4216 C 0 0 0 0 0 0 2.4363 1.2309 -0.5341 C 0 0 0 0 0 0 1.3460 2.0944 -0.3421 C 0 0 0 0 0 0 0.0845 1.6154 -0.0497 C 0 0 0 0 0 0 -0.1750 0.2395 0.0648 C 0 0 0 0 0 0 -0.8194 2.7625 0.1010 C 0 0 0 0 0 0 -2.0170 2.7316 0.3706 O 0 0 0 0 0 0 -0.0736 3.8814 -0.1088 O 0 0 0 0 0 0 1.2944 3.5911 -0.3965 C 0 0 0 0 0 0 0.4662 -8.5817 0.6897 C 0 0 0 0 0 0 1.5213 -8.9713 -0.0245 F 0 0 0 0 0 0 0.6980 -8.8466 1.9759 F 0 0 0 0 0 0 -0.5992 -9.2828 0.3003 F 0 0 0 0 0 0 1.3805 -4.0808 1.6577 H 0 0 0 0 0 0 1.7107 -6.5131 1.9662 H 0 0 0 0 0 0 -1.2642 -7.3190 -1.0413 H 0 0 0 0 0 0 -1.5996 -4.8829 -1.3694 H 0 0 0 0 0 0 1.6180 -2.5964 0.0966 H 0 0 0 0 0 0 3.0289 -0.8368 -0.5673 H 0 0 0 0 0 0 3.4208 1.6146 -0.7595 H 0 0 0 0 0 0 -1.1768 -0.0885 0.3045 H 0 0 0 0 0 0 1.5709 3.9565 -1.3857 H 0 0 0 0 0 0 1.9527 4.0331 0.3518 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 M END > ZINC00269327 > 31.9053 > 0.000101869 > 1 > ZINC00269327-207 $$$$ ZINC00273119 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.2681 4.2733 -1.5904 C 0 0 0 0 0 0 -2.5088 3.0453 -0.7736 C 0 0 0 0 0 0 -1.6994 1.9937 -0.7817 N 0 0 0 0 0 0 -2.2734 1.0971 0.1208 C 0 0 0 0 0 0 -3.4299 1.6387 0.6329 C 0 0 0 0 0 0 -3.5743 2.8912 0.0417 N 0 0 0 0 0 0 -4.6621 3.8316 0.2823 C 0 0 0 0 0 0 -5.5759 4.0029 -0.9360 C 0 0 0 0 0 0 -5.9446 5.1325 -1.2451 O 0 0 0 0 0 0 -5.9048 2.8828 -1.6056 N 0 0 0 0 0 0 -6.7101 2.7349 -2.7664 C 0 0 0 0 0 0 -6.5389 1.5582 -3.5274 C 0 0 0 0 0 0 -7.3150 1.3352 -4.6814 C 0 0 0 0 0 0 -8.2755 2.2830 -5.0798 C 0 0 0 0 0 0 -8.4620 3.4528 -4.3210 C 0 0 0 0 0 0 -7.6872 3.6789 -3.1666 C 0 0 0 0 0 0 -9.2256 2.0077 -6.4920 Cl 0 0 0 0 0 0 -1.7187 -0.1884 0.4374 N 0 3 0 0 0 0 -2.3440 -0.8857 1.2316 O 0 0 0 0 0 0 -0.6684 -0.5175 -0.1039 O 0 5 0 0 0 0 -2.3494 5.1674 -0.9725 H 0 0 0 0 0 0 -1.2677 4.2466 -2.0235 H 0 0 0 0 0 0 -2.9919 4.3358 -2.4031 H 0 0 0 0 0 0 -4.1210 1.2281 1.3548 H 0 0 0 0 0 0 -5.2578 3.4900 1.1290 H 0 0 0 0 0 0 -4.2378 4.7965 0.5630 H 0 0 0 0 0 0 -5.4497 2.0446 -1.2786 H 0 0 0 0 0 0 -5.8059 0.8181 -3.2409 H 0 0 0 0 0 0 -7.1751 0.4365 -5.2641 H 0 0 0 0 0 0 -9.2030 4.1779 -4.6238 H 0 0 0 0 0 0 -7.8659 4.5815 -2.6013 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00273119 > 20.2092 > 0.000178739 > 1 > ZINC00273119-208 $$$$ ZINC00273119 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.1126 4.9444 -0.0584 C 0 0 0 0 0 0 -2.6093 3.5406 0.0859 C 0 0 0 0 0 0 -1.2428 1.8301 0.3072 C 0 0 0 0 0 0 -2.5041 1.3094 0.2367 C 0 0 0 0 0 0 -3.3358 2.3977 0.0922 N 0 0 0 0 0 0 -4.8030 2.3618 -0.0813 C 0 0 0 0 0 0 -5.2122 2.5331 -1.5501 C 0 0 0 0 0 0 -4.3418 2.7977 -2.3771 O 0 0 0 0 0 0 -6.5208 2.4005 -1.8312 N 0 0 0 0 0 0 -7.1763 2.5074 -3.0893 C 0 0 0 0 0 0 -8.5674 2.7508 -3.0744 C 0 0 0 0 0 0 -9.2886 2.8524 -4.2801 C 0 0 0 0 0 0 -8.6277 2.7025 -5.5127 C 0 0 0 0 0 0 -7.2451 2.4460 -5.5386 C 0 0 0 0 0 0 -6.5205 2.3439 -4.3350 C 0 0 0 0 0 0 -9.5113 2.8272 -6.9870 Cl 0 0 0 0 0 0 0.0100 1.0862 0.4486 N 0 3 0 0 0 0 -0.0633 -0.1327 0.5230 O 0 0 0 0 0 0 1.0381 1.7498 0.4897 O 0 5 0 0 0 0 -3.8672 5.1354 0.7053 H 0 0 0 0 0 0 -2.2838 5.6424 0.0650 H 0 0 0 0 0 0 -3.5449 5.0655 -1.0528 H 0 0 0 0 0 0 -2.8325 0.2778 0.2580 H 0 0 0 0 0 0 -5.1703 1.4055 0.2934 H 0 0 0 0 0 0 -5.2506 3.1478 0.5281 H 0 0 0 0 0 0 -7.1402 2.2521 -1.0491 H 0 0 0 0 0 0 -9.1012 2.8699 -2.1428 H 0 0 0 0 0 0 -10.3518 3.0450 -4.2643 H 0 0 0 0 0 0 -6.7415 2.3238 -6.4867 H 0 0 0 0 0 0 -5.4644 2.1308 -4.4007 H 0 0 0 0 0 0 -1.3235 3.1868 0.2175 N 0 3 0 0 0 0 -0.5142 3.7989 0.2269 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 5 1 0 0 0 2 31 2 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 31 32 1 0 0 0 M CHG 3 17 1 19 -1 31 1 M END > ZINC00273119 > 6.13021 > 5.93182e-05 > 1 > ZINC00273119-209 $$$$ ZINC00275708 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 7.0599 -6.4533 1.4418 C 0 0 0 0 0 0 6.1396 -5.2355 1.3331 C 0 0 0 0 0 0 5.3530 -5.3550 0.1611 O 0 0 0 0 0 0 4.4602 -4.3972 -0.1520 C 0 0 0 0 0 0 4.2939 -3.3980 0.5524 O 0 0 0 0 0 0 3.7345 -4.6828 -1.3960 C 0 0 0 0 0 0 2.7545 -3.9029 -2.0003 C 0 0 0 0 0 0 2.3841 -4.6080 -3.1353 N 0 0 0 0 0 0 3.1079 -5.7236 -3.1885 C 0 0 0 0 0 0 3.9467 -5.8367 -2.1703 N 0 0 0 0 0 0 1.6752 -4.2923 -3.7844 H 0 0 0 0 0 0 2.0469 -2.6216 -1.7682 C 0 0 0 0 0 0 1.1602 -2.2927 -2.5575 O 0 0 0 0 0 0 2.4223 -1.8893 -0.7076 N 0 0 0 0 0 0 1.9349 -0.6422 -0.2316 C 0 0 0 0 0 0 2.3558 -0.2480 1.0569 C 0 0 0 0 0 0 1.9308 0.9775 1.6054 C 0 0 0 0 0 0 1.0847 1.8238 0.8666 C 0 0 0 0 0 0 0.6665 1.4456 -0.4218 C 0 0 0 0 0 0 1.0898 0.2204 -0.9733 C 0 0 0 0 0 0 0.4764 3.5808 1.6526 Br 0 0 0 0 0 0 6.4817 -7.3759 1.4959 H 0 0 0 0 0 0 7.7206 -6.5216 0.5773 H 0 0 0 0 0 0 7.6807 -6.3928 2.3354 H 0 0 0 0 0 0 6.7301 -4.3191 1.2920 H 0 0 0 0 0 0 5.4928 -5.1723 2.2094 H 0 0 0 0 0 0 3.0209 -6.4596 -3.9754 H 0 0 0 0 0 0 3.1417 -2.3193 -0.1289 H 0 0 0 0 0 0 3.0074 -0.8858 1.6378 H 0 0 0 0 0 0 2.2532 1.2719 2.5931 H 0 0 0 0 0 0 0.0208 2.0994 -0.9890 H 0 0 0 0 0 0 0.7552 -0.0272 -1.9688 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 27 1 0 0 0 9 10 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00275708 > -5.91325 > 0.00010047 > 1 > ZINC00275708-210 $$$$ ZINC00275708 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 6.7838 -6.5657 1.7678 C 0 0 0 0 0 0 5.9296 -5.3070 1.5953 C 0 0 0 0 0 0 5.2175 -5.3876 0.3680 O 0 0 0 0 0 0 4.3993 -4.3823 0.0126 C 0 0 0 0 0 0 4.2143 -3.3688 0.6799 O 0 0 0 0 0 0 3.7494 -4.6524 -1.2956 C 0 0 0 0 0 0 2.8322 -3.9376 -2.0339 C 0 0 0 0 0 0 3.2916 -5.8023 -3.1487 C 0 0 0 0 0 0 4.0157 -5.7927 -2.0146 N 0 0 0 0 0 0 4.6645 -6.5134 -1.7077 H 0 0 0 0 0 0 2.1093 -2.6386 -1.7877 C 0 0 0 0 0 0 1.2253 -2.3512 -2.5909 O 0 0 0 0 0 0 2.4806 -1.8711 -0.7500 N 0 0 0 0 0 0 1.9595 -0.6195 -0.3216 C 0 0 0 0 0 0 2.2830 -0.2097 0.9906 C 0 0 0 0 0 0 1.8197 1.0231 1.4897 C 0 0 0 0 0 0 1.0348 1.8619 0.6788 C 0 0 0 0 0 0 0.7166 1.4693 -0.6335 C 0 0 0 0 0 0 1.1778 0.2371 -1.1369 C 0 0 0 0 0 0 0.3727 3.6281 1.3951 Br 0 0 0 0 0 0 6.1674 -7.4648 1.7890 H 0 0 0 0 0 0 7.5081 -6.6688 0.9594 H 0 0 0 0 0 0 7.3406 -6.5269 2.7049 H 0 0 0 0 0 0 6.5647 -4.4196 1.6004 H 0 0 0 0 0 0 5.2294 -5.2126 2.4271 H 0 0 0 0 0 0 3.2872 -6.5732 -3.9057 H 0 0 0 0 0 0 3.1853 -2.2631 -0.1317 H 0 0 0 0 0 0 2.8859 -0.8355 1.6334 H 0 0 0 0 0 0 2.0644 1.3319 2.4957 H 0 0 0 0 0 0 0.1185 2.1205 -1.2544 H 0 0 0 0 0 0 0.9197 -0.0151 -2.1541 H 0 0 0 0 0 0 2.5639 -4.6732 -3.1555 N 0 3 0 0 0 0 1.8905 -4.3710 -3.8569 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 9 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 32 2 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC00275708 > 13.9123 > 0.000116482 > 1 > ZINC00275708-211 $$$$ ZINC00275738 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 5.6825 -6.0433 2.1946 C 0 0 0 0 0 0 6.4336 -5.2972 1.0850 C 0 0 0 0 0 0 5.6909 -5.3188 -0.1252 O 0 0 0 0 0 0 4.7629 -4.3750 -0.3898 C 0 0 0 0 0 0 4.5133 -3.4565 0.3951 O 0 0 0 0 0 0 4.1062 -4.5752 -1.6876 C 0 0 0 0 0 0 3.1050 -3.7960 -2.2570 C 0 0 0 0 0 0 2.8244 -4.4035 -3.4714 N 0 0 0 0 0 0 3.6171 -5.4647 -3.6003 C 0 0 0 0 0 0 4.4199 -5.6313 -2.5607 N 0 0 0 0 0 0 2.1236 -4.0653 -4.1180 H 0 0 0 0 0 0 2.3101 -2.5878 -1.9329 C 0 0 0 0 0 0 1.4354 -2.2346 -2.7251 O 0 0 0 0 0 0 2.5988 -1.9439 -0.7910 N 0 0 0 0 0 0 2.0170 -0.7814 -0.2168 C 0 0 0 0 0 0 2.3739 -0.4881 1.1171 C 0 0 0 0 0 0 1.8538 0.6493 1.7645 C 0 0 0 0 0 0 0.9748 1.5087 1.0806 C 0 0 0 0 0 0 0.6193 1.2309 -0.2519 C 0 0 0 0 0 0 1.1381 0.0939 -0.9019 C 0 0 0 0 0 0 0.3384 2.9018 1.8729 Cl 0 0 0 0 0 0 4.7305 -5.5619 2.4192 H 0 0 0 0 0 0 5.4789 -7.0739 1.9034 H 0 0 0 0 0 0 6.2695 -6.0638 3.1126 H 0 0 0 0 0 0 7.3907 -5.7859 0.9024 H 0 0 0 0 0 0 6.6612 -4.2744 1.3896 H 0 0 0 0 0 0 3.6071 -6.1217 -4.4587 H 0 0 0 0 0 0 3.3230 -2.3854 -0.2270 H 0 0 0 0 0 0 3.0493 -1.1370 1.6571 H 0 0 0 0 0 0 2.1292 0.8644 2.7863 H 0 0 0 0 0 0 -0.0517 1.8933 -0.7784 H 0 0 0 0 0 0 0.8485 -0.0767 -1.9272 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 27 1 0 0 0 9 10 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00275738 > -5.67603 > 0.000112413 > 1 > ZINC00275738-212 $$$$ ZINC00275738 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 6.9278 -6.5005 1.6220 C 0 0 0 0 0 0 6.0602 -5.2477 1.4750 C 0 0 0 0 0 0 5.2622 -5.3640 0.3047 O 0 0 0 0 0 0 4.4182 -4.3698 -0.0199 C 0 0 0 0 0 0 4.2790 -3.3376 0.6295 O 0 0 0 0 0 0 3.6769 -4.6778 -1.2698 C 0 0 0 0 0 0 2.7074 -3.9851 -1.9608 C 0 0 0 0 0 0 3.0907 -5.8810 -3.0516 C 0 0 0 0 0 0 3.8940 -5.8382 -1.9730 N 0 0 0 0 0 0 4.5650 -6.5494 -1.6927 H 0 0 0 0 0 0 2.0005 -2.6800 -1.7011 C 0 0 0 0 0 0 1.0608 -2.4165 -2.4473 O 0 0 0 0 0 0 2.4430 -1.8829 -0.7150 N 0 0 0 0 0 0 1.9511 -0.6196 -0.2864 C 0 0 0 0 0 0 2.3684 -0.1713 0.9860 C 0 0 0 0 0 0 1.9396 1.0752 1.4816 C 0 0 0 0 0 0 1.0950 1.8899 0.7063 C 0 0 0 0 0 0 0.6828 1.4584 -0.5674 C 0 0 0 0 0 0 1.1095 0.2122 -1.0669 C 0 0 0 0 0 0 0.5714 3.4154 1.3135 Cl 0 0 0 0 0 0 6.3167 -7.3988 1.7132 H 0 0 0 0 0 0 7.5925 -6.6265 0.7671 H 0 0 0 0 0 0 7.5501 -6.4343 2.5153 H 0 0 0 0 0 0 6.6918 -4.3602 1.4090 H 0 0 0 0 0 0 5.4211 -5.1296 2.3517 H 0 0 0 0 0 0 3.0341 -6.6733 -3.7839 H 0 0 0 0 0 0 3.1912 -2.2562 -0.1377 H 0 0 0 0 0 0 3.0184 -0.7776 1.6009 H 0 0 0 0 0 0 2.2576 1.4116 2.4580 H 0 0 0 0 0 0 0.0390 2.0892 -1.1633 H 0 0 0 0 0 0 0.7783 -0.0699 -2.0546 H 0 0 0 0 0 0 2.3614 -4.7529 -3.0386 N 0 3 0 0 0 0 1.6387 -4.4712 -3.6984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 9 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 32 2 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC00275738 > 13.7352 > 0.000120848 > 1 > ZINC00275738-213 $$$$ ZINC00278634 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.4626 3.9249 -5.0226 C 0 0 0 0 0 0 3.0467 3.8046 -3.7375 O 0 0 0 0 0 0 2.2753 3.4279 -2.7036 C 0 0 0 0 0 0 1.0643 3.2182 -2.7797 O 0 0 0 0 0 0 3.0723 3.3146 -1.3870 C 0 0 1 0 0 0 3.8643 4.0559 -1.4952 H 0 0 0 0 0 0 2.3286 3.7027 -0.0640 C 0 0 2 0 0 0 2.2197 4.7849 -0.0875 H 0 0 0 0 0 0 3.2348 3.4423 1.1333 C 0 0 0 0 0 0 4.2072 2.5061 1.0655 C 0 0 0 0 0 0 4.4344 1.7345 -0.0797 N 0 0 0 0 0 0 3.8622 1.9881 -1.2686 C 0 0 0 0 0 0 4.0323 1.2187 -2.2105 O 0 0 0 0 0 0 5.2855 2.1587 2.4488 S 0 0 0 0 0 0 3.0353 4.2564 2.2919 C 0 0 0 0 0 0 2.8793 4.9408 3.2116 N 0 0 0 0 0 0 0.9498 3.0555 0.1453 C 0 0 0 0 0 0 0.8569 1.6723 0.4325 C 0 0 0 0 0 0 -0.3939 1.0584 0.6312 C 0 0 0 0 0 0 -1.5722 1.8202 0.5460 C 0 0 0 0 0 0 -1.4952 3.1953 0.2607 C 0 0 0 0 0 0 -0.2471 3.8164 0.0601 C 0 0 0 0 0 0 -0.2324 5.5099 -0.2890 Cl 0 0 0 0 0 0 3.2166 4.2316 -5.7472 H 0 0 0 0 0 0 2.0442 2.9715 -5.3484 H 0 0 0 0 0 0 1.6669 4.6711 -5.0201 H 0 0 0 0 0 0 5.0186 0.9146 -0.0161 H 0 0 0 0 0 0 6.0812 1.2539 1.8721 H 0 0 0 0 0 0 1.7434 1.0608 0.4994 H 0 0 0 0 0 0 -0.4498 0.0005 0.8450 H 0 0 0 0 0 0 -2.5342 1.3516 0.6946 H 0 0 0 0 0 0 -2.3998 3.7813 0.1907 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 17 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 14 28 1 0 0 0 15 16 3 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 M END > ZINC00278634 > 5_S_3_12_7_6 > 7_R_17_9_5_8 > 31.7025 > 0.000115722 > 1 > 5_S_3_12_7_6 > 7_R_17_9_5_8 > 5_S_3_12_7_6 > 7_R_17_9_5_8 > ZINC00278634-214 $$$$ ZINC00278641 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 6.0807 0.7428 3.8402 C 0 0 0 0 0 0 5.8419 1.1264 2.4980 O 0 0 0 0 0 0 4.8305 1.9666 2.2274 C 0 0 0 0 0 0 4.0607 2.4318 3.0711 O 0 0 0 0 0 0 4.7290 2.3328 0.7275 C 0 0 2 0 0 0 5.7283 2.4866 0.3226 H 0 0 0 0 0 0 3.8122 3.5634 0.4051 C 0 0 1 0 0 0 3.7884 3.5799 -0.6864 H 0 0 0 0 0 0 2.3545 3.2032 0.7522 C 0 0 0 0 0 0 1.9371 1.9406 0.5018 C 0 0 0 0 0 0 2.8007 0.9573 0.0007 N 0 0 0 0 0 0 4.1405 1.0916 0.0151 C 0 0 0 0 0 0 4.8663 0.2627 -0.5256 O 0 0 0 0 0 0 0.2676 1.3961 0.8398 S 0 0 0 0 0 0 1.4885 4.1562 1.3792 C 0 0 0 0 0 0 0.7584 4.9258 1.8447 N 0 0 0 0 0 0 4.2804 5.0221 0.6704 C 0 0 0 0 0 0 3.4249 6.0429 0.1789 C 0 0 0 0 0 0 3.7096 7.4088 0.3494 C 0 0 0 0 0 0 4.8895 7.7987 0.9970 C 0 0 0 0 0 0 5.7860 6.8144 1.4410 C 0 0 0 0 0 0 5.5115 5.4417 1.2705 C 0 0 0 0 0 0 6.7811 4.3869 1.7753 Cl 0 0 0 0 0 0 6.3052 1.6136 4.4577 H 0 0 0 0 0 0 5.2125 0.2329 4.2596 H 0 0 0 0 0 0 6.9315 0.0633 3.8867 H 0 0 0 0 0 0 2.4167 0.1179 -0.4061 H 0 0 0 0 0 0 0.4195 0.0931 0.5885 H 0 0 0 0 0 0 2.5134 5.7909 -0.3429 H 0 0 0 0 0 0 3.0203 8.1563 -0.0178 H 0 0 0 0 0 0 5.1172 8.8459 1.1341 H 0 0 0 0 0 0 6.7125 7.1158 1.9076 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 17 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 14 28 1 0 0 0 15 16 3 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 M END > ZINC00278641 > 5_R_3_12_7_6 > 7_S_17_9_5_8 > 36.5753 > 8.46145e-05 > 1 > 5_R_3_12_7_6 > 7_S_17_9_5_8 > 5_R_3_12_7_6 > 7_S_17_9_5_8 > ZINC00278641-215 $$$$ ZINC00283077 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -1.5088 -0.1596 0.7981 C 0 0 0 0 0 0 -2.0427 0.7657 1.8446 C 0 0 0 0 0 0 -3.2678 1.3863 1.8565 C 0 0 0 0 0 0 -3.4849 2.3864 3.2684 S 0 0 0 0 0 0 -1.8712 1.9104 3.7938 C 0 0 0 0 0 0 -1.2555 1.0723 2.9585 N 0 0 0 0 0 0 -1.1890 2.3060 4.9600 N 0 0 0 0 0 0 -1.6279 3.1116 5.9363 C 0 0 0 0 0 0 -2.7290 3.6539 5.9699 O 0 0 0 0 0 0 -0.6451 3.3336 7.0495 C 0 0 0 0 0 0 -0.0283 2.2187 7.6660 C 0 0 0 0 0 0 0.8402 2.3966 8.7600 C 0 0 0 0 0 0 1.0922 3.6884 9.2546 C 0 0 0 0 0 0 0.4841 4.8020 8.6500 C 0 0 0 0 0 0 -0.3775 4.6404 7.5430 C 0 0 0 0 0 0 -0.9443 5.8456 6.9155 N 0 3 0 0 0 0 -1.4787 6.6664 7.6526 O 0 0 0 0 0 0 -0.7709 5.9989 5.7107 O 0 5 0 0 0 0 2.1499 3.9058 10.5984 Cl 0 0 0 0 0 0 -1.2802 -1.1385 1.2197 H 0 0 0 0 0 0 -0.5918 0.2332 0.3586 H 0 0 0 0 0 0 -2.2248 -0.3075 -0.0103 H 0 0 0 0 0 0 -4.0577 1.3216 1.1234 H 0 0 0 0 0 0 -0.2551 1.9448 5.0489 H 0 0 0 0 0 0 -0.2388 1.2157 7.3215 H 0 0 0 0 0 0 1.3037 1.5417 9.2319 H 0 0 0 0 0 0 0.6856 5.7939 9.0285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00283077 > -27.7281 > 0.000124951 > 1 > ZINC00283077-216 $$$$ ZINC00298343 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.9572 -1.0837 -0.5395 C 0 0 0 0 0 0 -0.4433 -0.5298 -0.3161 C 0 0 0 0 0 0 -1.4054 -1.2893 -0.3798 O 0 0 0 0 0 0 -0.5191 0.7909 -0.0776 N 0 0 0 0 0 0 -1.6658 1.5925 0.1762 C 0 0 0 0 0 0 -1.5411 2.9836 -0.0181 C 0 0 0 0 0 0 -2.6285 3.8423 0.2310 C 0 0 0 0 0 0 -3.8569 3.3292 0.6963 C 0 0 0 0 0 0 -3.9837 1.9342 0.8958 C 0 0 0 0 0 0 -2.8967 1.0753 0.6440 C 0 0 0 0 0 0 -4.9112 4.2580 0.9097 N 0 0 0 0 0 0 -6.0568 4.1170 1.5964 C 0 0 0 0 0 0 -6.4021 3.1059 2.2036 O 0 0 0 0 0 0 -6.9191 5.3131 1.5986 C 0 0 0 0 0 0 -8.1419 5.5244 2.1831 C 0 0 0 0 0 0 -8.5254 6.8599 1.8709 C 0 0 0 0 0 0 -7.4979 7.3472 1.1208 C 0 0 0 0 0 0 -6.5081 6.4380 0.9363 O 0 0 0 0 0 0 -7.4131 9.2104 0.3500 Br 0 0 0 0 0 0 1.5908 -0.8876 0.3253 H 0 0 0 0 0 0 0.9171 -2.1628 -0.6919 H 0 0 0 0 0 0 1.4113 -0.6338 -1.4222 H 0 0 0 0 0 0 0.3554 1.2868 -0.1302 H 0 0 0 0 0 0 -0.6114 3.4066 -0.3691 H 0 0 0 0 0 0 -2.5049 4.9025 0.0656 H 0 0 0 0 0 0 -4.9071 1.4912 1.2373 H 0 0 0 0 0 0 -3.0328 0.0192 0.8234 H 0 0 0 0 0 0 -4.7821 5.1808 0.5250 H 0 0 0 0 0 0 -8.6850 4.7929 2.7648 H 0 0 0 0 0 0 -9.4230 7.3902 2.1533 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 M END > ZINC00298343 > -6.03828 > 0.000155856 > 1 > ZINC00298343-217 $$$$ ZINC00305514 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.6120 -1.5778 -0.3539 C 0 0 0 0 0 0 2.3878 -0.3380 -0.4112 N 0 0 0 0 0 0 1.7358 0.9064 -0.2008 C 0 0 0 0 0 0 2.4675 2.0438 -0.2576 C 0 0 0 0 0 0 3.9066 2.0315 -0.5228 C 0 0 0 0 0 0 4.5935 3.0481 -0.5634 O 0 0 0 0 0 0 4.4088 0.7969 -0.7087 N 0 0 0 0 0 0 5.3949 0.7337 -0.8966 H 0 0 0 0 0 0 3.7324 -0.3806 -0.6682 C 0 0 0 0 0 0 4.3375 -1.4333 -0.8590 O 0 0 0 0 0 0 1.5984 3.1093 -0.0221 N 0 0 0 0 0 0 0.3903 2.5213 0.1644 C 0 0 0 0 0 0 0.4035 1.1892 0.0676 N 0 0 0 0 0 0 -1.1237 3.4494 0.5094 S 0 0 0 0 0 0 1.8951 4.5393 0.0177 C 0 0 0 0 0 0 2.0412 5.0566 1.4471 C 0 0 0 0 0 0 2.9983 4.4618 2.3007 C 0 0 0 0 0 0 3.1579 4.9090 3.6257 C 0 0 0 0 0 0 2.3641 5.9636 4.1109 C 0 0 0 0 0 0 1.4180 6.5725 3.2658 C 0 0 0 0 0 0 1.2546 6.1302 1.9382 C 0 0 0 0 0 0 0.0903 6.9392 0.9494 Cl 0 0 0 0 0 0 1.6642 -2.1035 -1.3082 H 0 0 0 0 0 0 2.0069 -2.2391 0.4184 H 0 0 0 0 0 0 0.5596 -1.4022 -0.1307 H 0 0 0 0 0 0 -1.9002 2.3684 0.6223 H 0 0 0 0 0 0 2.8092 4.7521 -0.5330 H 0 0 0 0 0 0 1.1102 5.0577 -0.5299 H 0 0 0 0 0 0 3.6223 3.6573 1.9422 H 0 0 0 0 0 0 3.8918 4.4443 4.2689 H 0 0 0 0 0 0 2.4841 6.3102 5.1272 H 0 0 0 0 0 0 0.8138 7.3883 3.6349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 M END > ZINC00305514 > -33.2834 > 0.000112396 > 1 > ZINC00305514-218 $$$$ ZINC00305514 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.6797 -1.7004 -0.2266 C 0 0 0 0 0 0 2.4069 -0.4318 -0.3450 N 0 0 0 0 0 0 1.7455 0.8090 -0.1499 C 0 0 0 0 0 0 2.4087 1.9798 -0.2574 C 0 0 0 0 0 0 3.8677 1.9707 -0.5834 C 0 0 0 0 0 0 4.5259 2.9989 -0.6818 O 0 0 0 0 0 0 4.3842 0.7401 -0.7493 N 0 0 0 0 0 0 5.3668 0.6928 -0.9729 H 0 0 0 0 0 0 3.7407 -0.4479 -0.6494 C 0 0 0 0 0 0 4.3535 -1.4916 -0.8289 O 0 0 0 0 0 0 1.5227 3.0038 -0.0204 N 0 0 0 0 0 0 0.3192 2.4381 0.2302 C 0 0 0 0 0 0 -1.2447 3.2694 0.6019 S 0 0 0 0 0 0 1.7644 4.4613 -0.0193 C 0 0 0 0 0 0 1.9401 5.0046 1.3950 C 0 0 0 0 0 0 3.0334 4.5560 2.1701 C 0 0 0 0 0 0 3.2308 5.0352 3.4790 C 0 0 0 0 0 0 2.3388 5.9754 4.0249 C 0 0 0 0 0 0 1.2561 6.4414 3.2566 C 0 0 0 0 0 0 1.0551 5.9673 1.9458 C 0 0 0 0 0 0 -0.2853 6.5855 1.0486 Cl 0 0 0 0 0 0 1.7262 -2.2572 -1.1650 H 0 0 0 0 0 0 2.1272 -2.3276 0.5475 H 0 0 0 0 0 0 0.6279 -1.5718 0.0255 H 0 0 0 0 0 0 -0.7609 4.5117 0.7366 H 0 0 0 0 0 0 2.6609 4.6827 -0.5980 H 0 0 0 0 0 0 0.9502 4.9424 -0.5604 H 0 0 0 0 0 0 3.7438 3.8538 1.7624 H 0 0 0 0 0 0 4.0738 4.6929 4.0635 H 0 0 0 0 0 0 2.4912 6.3508 5.0274 H 0 0 0 0 0 0 0.5794 7.1744 3.6728 H 0 0 0 0 0 0 0.4436 1.1005 0.1533 N 0 3 0 0 0 0 -0.3174 0.4487 0.3010 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 32 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC00305514 > -17.3204 > 4.77773e-05 > 1 > ZINC00305514-219 $$$$ ZINC00310244 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.7666 -1.2032 -1.3409 C 0 0 0 0 0 0 -2.6300 -0.1761 -0.6674 C 0 0 0 0 0 0 -2.3429 1.1459 -0.2152 C 0 0 0 0 0 0 -3.5169 1.6523 0.2648 C 0 0 0 0 0 0 -4.4558 0.6422 0.1021 N 0 0 0 0 0 0 -3.9024 -0.4640 -0.4500 N 0 0 0 0 0 0 -5.8299 0.6264 0.4409 C 0 0 0 0 0 0 -6.3726 -0.4876 1.1149 C 0 0 0 0 0 0 -7.7403 -0.5184 1.4530 C 0 0 0 0 0 0 -8.5902 0.5610 1.1165 C 0 0 0 0 0 0 -8.0412 1.6700 0.4303 C 0 0 0 0 0 0 -6.6732 1.7022 0.0918 C 0 0 0 0 0 0 -10.0247 0.5297 1.4708 N 0 3 0 0 0 0 -10.7181 1.4930 1.1593 O 0 0 0 0 0 0 -10.4543 -0.4547 2.0635 O 0 5 0 0 0 0 -3.8179 2.9822 0.8800 C 0 0 0 0 0 0 -1.1237 1.8702 -0.2764 N 0 0 0 0 0 0 0.1247 1.4004 -0.1091 C 0 0 0 0 0 0 0.3765 0.2197 0.1326 O 0 0 0 0 0 0 1.2612 2.4371 -0.2180 C 0 0 0 0 0 0 2.1304 2.2684 0.7790 F 0 0 0 0 0 0 1.8858 2.2876 -1.3862 F 0 0 0 0 0 0 0.7548 3.6734 -0.1521 F 0 0 0 0 0 0 -1.2181 -1.7913 -0.6054 H 0 0 0 0 0 0 -2.3614 -1.8936 -1.9388 H 0 0 0 0 0 0 -1.0414 -0.7351 -2.0054 H 0 0 0 0 0 0 -5.7335 -1.3216 1.3697 H 0 0 0 0 0 0 -8.1375 -1.3800 1.9704 H 0 0 0 0 0 0 -8.6752 2.5004 0.1540 H 0 0 0 0 0 0 -6.2791 2.5482 -0.4507 H 0 0 0 0 0 0 -4.2058 3.6757 0.1345 H 0 0 0 0 0 0 -4.5534 2.8891 1.6793 H 0 0 0 0 0 0 -2.9211 3.4218 1.3157 H 0 0 0 0 0 0 -1.1855 2.8735 -0.3620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC00310244 > 28.9884 > 9.61449e-05 > 1 > ZINC00310244-220 $$$$ ZINC00311505 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -5.1380 3.7635 0.0476 C 0 0 0 0 0 0 -3.7503 3.1429 0.0476 C 0 0 0 0 0 0 -2.6275 3.9774 0.2186 C 0 0 0 0 0 0 -1.3303 3.4332 0.2229 C 0 0 0 0 0 0 -1.1334 2.0436 0.0632 C 0 0 0 0 0 0 -2.2624 1.2106 -0.1087 C 0 0 0 0 0 0 -3.5723 1.7491 -0.1295 C 0 0 0 0 0 0 -4.7341 0.9423 -0.2813 N 0 0 0 0 0 0 -4.8673 -0.2788 -0.8230 C 0 0 0 0 0 0 -3.9514 -0.9453 -1.2990 O 0 0 0 0 0 0 -6.2475 -0.7968 -0.8301 C 0 0 0 0 0 0 -6.7458 -1.9912 -1.2844 C 0 0 0 0 0 0 -8.1502 -1.9707 -1.0486 C 0 0 0 0 0 0 -8.3850 -0.7601 -0.4697 C 0 0 0 0 0 0 -7.2557 -0.0231 -0.3223 O 0 0 0 0 0 0 -10.1962 -0.0921 0.1183 Br 0 0 0 0 0 0 0.2286 1.4721 0.0821 N 0 3 0 0 0 0 0.3518 0.2546 -0.0016 O 0 0 0 0 0 0 1.1770 2.2439 0.1872 O 0 5 0 0 0 0 -5.7286 3.3818 0.8809 H 0 0 0 0 0 0 -5.0892 4.8486 0.1443 H 0 0 0 0 0 0 -5.6588 3.5380 -0.8837 H 0 0 0 0 0 0 -2.7521 5.0431 0.3480 H 0 0 0 0 0 0 -0.4806 4.0879 0.3558 H 0 0 0 0 0 0 -2.1001 0.1484 -0.2159 H 0 0 0 0 0 0 -5.6079 1.3612 -0.0038 H 0 0 0 0 0 0 -6.1559 -2.7786 -1.7322 H 0 0 0 0 0 0 -8.8851 -2.7307 -1.2702 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00311505 > 3.85343 > 7.06052e-05 > 1 > ZINC00311505-221 $$$$ ZINC00311658 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.3264 0.4931 1.5010 C 0 0 0 0 0 0 2.1052 0.8483 0.8849 C 0 0 0 0 0 0 1.1220 -0.1437 0.7615 C 0 0 0 0 0 0 1.3273 -1.4256 1.2242 C 0 0 0 0 0 0 2.5307 -1.8058 1.8398 C 0 0 0 0 0 0 3.5540 -0.8270 1.9747 C 0 0 0 0 0 0 4.8122 -1.0782 2.5903 N 0 0 0 0 0 0 5.3884 -2.2472 2.9229 C 0 0 0 0 0 0 4.9065 -3.3587 2.7235 O 0 0 0 0 0 0 6.7425 -2.1002 3.5570 C 0 0 0 0 0 0 7.7389 -1.3520 2.8892 C 0 0 0 0 0 0 9.0279 -1.2196 3.4413 C 0 0 0 0 0 0 9.3488 -1.8350 4.6721 C 0 0 0 0 0 0 8.3522 -2.5828 5.3371 C 0 0 0 0 0 0 7.0603 -2.7207 4.7929 C 0 0 0 0 0 0 5.8963 -3.6213 5.7022 Cl 0 0 0 0 0 0 10.6986 -1.6986 5.2540 N 0 3 0 0 0 0 11.5260 -1.0313 4.6417 O 0 0 0 0 0 0 10.9269 -2.2537 6.3235 O 0 5 0 0 0 0 0.2213 -2.1757 0.9863 O 0 0 0 0 0 0 -0.6940 -1.3214 0.3504 C 0 0 0 0 0 0 -0.1168 -0.0475 0.2169 O 0 0 0 0 0 0 4.0903 1.2500 1.6018 H 0 0 0 0 0 0 1.9285 1.8492 0.5203 H 0 0 0 0 0 0 2.6355 -2.8197 2.1944 H 0 0 0 0 0 0 5.3669 -0.2653 2.8006 H 0 0 0 0 0 0 7.5259 -0.8929 1.9337 H 0 0 0 0 0 0 9.7783 -0.6492 2.9112 H 0 0 0 0 0 0 8.5754 -3.0582 6.2816 H 0 0 0 0 0 0 -1.6040 -1.2512 0.9475 H 0 0 0 0 0 0 -0.9395 -1.7180 -0.6356 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00311658 > 30.1079 > 8.06517e-05 > 1 > ZINC00311658-222 $$$$ ZINC00313352 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.2566 -6.7492 -4.0476 C 0 0 0 0 0 0 1.1075 -6.4407 -2.6626 C 0 0 0 0 0 0 1.4390 -5.1439 -2.3616 C 0 0 0 0 0 0 1.9564 -4.2747 -3.7889 S 0 0 0 0 0 0 1.7053 -5.6837 -4.7845 C 0 0 0 0 0 0 1.4161 -4.4884 -1.0514 C 0 0 0 0 0 0 1.1733 -5.1366 -0.0321 O 0 0 0 0 0 0 1.7367 -2.9885 -0.9320 C 0 0 0 0 0 0 0.9391 -2.2065 0.1399 C 0 0 1 0 0 0 1.1882 -0.7190 0.0277 C 0 0 0 0 0 0 2.4011 -0.0269 0.1911 C 0 0 0 0 0 0 2.3893 1.3782 0.0431 C 0 0 0 0 0 0 1.1849 2.0625 -0.2562 C 0 0 0 0 0 0 -0.0301 1.3561 -0.4080 C 0 0 0 0 0 0 0.0105 -0.0401 -0.2569 C 0 0 0 0 0 0 -1.0341 -0.9589 -0.3401 N 0 0 0 0 0 0 -0.5895 -2.2004 -0.1214 C 0 0 0 0 0 0 -1.2942 -3.2050 -0.1042 O 0 0 0 0 0 0 3.8542 2.2684 0.2260 Cl 0 0 0 0 0 0 1.2139 -2.6645 1.4498 O 0 0 0 0 0 0 1.0329 -7.7289 -4.4459 H 0 0 0 0 0 0 0.7651 -7.1660 -1.9375 H 0 0 0 0 0 0 1.9050 -5.6398 -5.8463 H 0 0 0 0 0 0 1.5392 -2.5128 -1.8905 H 0 0 0 0 0 0 2.8051 -2.8830 -0.7486 H 0 0 0 0 0 0 3.3116 -0.5555 0.4323 H 0 0 0 0 0 0 1.1976 3.1373 -0.3628 H 0 0 0 0 0 0 -0.9510 1.8768 -0.6269 H 0 0 0 0 0 0 -1.9978 -0.7135 -0.4988 H 0 0 0 0 0 0 0.8826 -3.5560 1.4928 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 20 30 1 0 0 0 M END > ZINC00313352 > 9_R_20_17_10_8 > 7.66312 > 0.000137761 > 1 > 9_R_20_17_10_8 > 9_R_20_17_10_8 > ZINC00313352-223 $$$$ ZINC00314899 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.0605 3.4616 -6.1331 C 0 0 0 0 0 0 4.6815 2.5803 -5.2090 O 0 0 0 0 0 0 3.9644 2.1943 -4.0984 C 0 0 0 0 0 0 4.6281 1.3771 -3.1627 C 0 0 0 0 0 0 3.9773 0.9447 -1.9909 C 0 0 0 0 0 0 2.6461 1.3328 -1.7290 C 0 0 0 0 0 0 1.9655 2.1273 -2.6800 C 0 0 0 0 0 0 2.6192 2.5617 -3.8497 C 0 0 0 0 0 0 1.9902 0.8932 -0.4660 C 0 0 0 0 0 0 2.2168 -0.2132 0.0234 O 0 0 0 0 0 0 1.0387 1.8265 0.1894 C 0 0 0 0 0 0 -0.0601 1.4309 0.8945 C 0 0 0 0 0 0 -0.6755 2.5924 1.3013 N 0 0 0 0 0 0 -1.5290 2.6424 1.8459 H 0 0 0 0 0 0 -0.0124 3.7020 0.9078 N 0 0 0 0 0 0 1.0654 3.2559 0.2607 C 0 0 0 0 0 0 2.0415 4.2320 -0.2506 C 0 0 0 0 0 0 3.4202 3.9956 -0.0584 C 0 0 0 0 0 0 4.3814 4.8701 -0.5969 C 0 0 0 0 0 0 3.9743 6.0040 -1.3224 C 0 0 0 0 0 0 2.6033 6.2657 -1.5013 C 0 0 0 0 0 0 1.6400 5.3902 -0.9644 C 0 0 0 0 0 0 0.3198 5.6798 -1.1458 O 0 0 0 0 0 0 6.0593 4.5446 -0.3720 Cl 0 0 0 0 0 0 3.1834 3.0037 -6.5922 H 0 0 0 0 0 0 3.7723 4.4001 -5.6573 H 0 0 0 0 0 0 4.7635 3.6994 -6.9313 H 0 0 0 0 0 0 5.6520 1.0849 -3.3456 H 0 0 0 0 0 0 4.5106 0.3235 -1.2845 H 0 0 0 0 0 0 0.9395 2.4241 -2.5145 H 0 0 0 0 0 0 2.0653 3.1800 -4.5395 H 0 0 0 0 0 0 -0.4458 0.4455 1.1172 H 0 0 0 0 0 0 3.7503 3.1280 0.4925 H 0 0 0 0 0 0 4.7130 6.6740 -1.7365 H 0 0 0 0 0 0 2.2884 7.1414 -2.0498 H 0 0 0 0 0 0 -0.2038 5.1759 -0.5280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 M END > ZINC00314899 > 22.7136 > 8.19942e-05 > 1 > ZINC00314899-224 $$$$ ZINC00314899 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.9076 3.2960 -6.2823 C 0 0 0 0 0 0 4.6035 2.5229 -5.3160 O 0 0 0 0 0 0 3.9306 2.1515 -4.1731 C 0 0 0 0 0 0 4.6377 1.3631 -3.2446 C 0 0 0 0 0 0 4.0317 0.9402 -2.0457 C 0 0 0 0 0 0 2.7036 1.3122 -1.7465 C 0 0 0 0 0 0 1.9833 2.0876 -2.6841 C 0 0 0 0 0 0 2.5904 2.5082 -3.8839 C 0 0 0 0 0 0 2.0913 0.8749 -0.4591 C 0 0 0 0 0 0 2.3872 -0.2009 0.0592 O 0 0 0 0 0 0 1.1152 1.7903 0.1811 C 0 0 0 0 0 0 -0.0557 1.3613 0.8639 C 0 0 0 0 0 0 -0.7760 2.3898 1.2923 N 0 0 0 0 0 0 -0.3769 4.4209 1.0699 H 0 0 0 0 0 0 -0.0533 3.4712 0.9232 N 0 0 0 0 0 0 1.1192 3.1604 0.2688 C 0 0 0 0 0 0 2.0622 4.2071 -0.1480 C 0 0 0 0 0 0 3.4504 3.9705 -0.0322 C 0 0 0 0 0 0 4.3899 4.9309 -0.4459 C 0 0 0 0 0 0 3.9535 6.1607 -0.9662 C 0 0 0 0 0 0 2.5765 6.4290 -1.0644 C 0 0 0 0 0 0 1.6328 5.4642 -0.6549 C 0 0 0 0 0 0 0.3048 5.7704 -0.7600 O 0 0 0 0 0 0 6.0762 4.5995 -0.3128 Cl 0 0 0 0 0 0 3.0371 2.7631 -6.6674 H 0 0 0 0 0 0 3.5927 4.2565 -5.8724 H 0 0 0 0 0 0 4.5689 3.4983 -7.1248 H 0 0 0 0 0 0 5.6584 1.0796 -3.4571 H 0 0 0 0 0 0 4.5952 0.3352 -1.3487 H 0 0 0 0 0 0 0.9581 2.3692 -2.4875 H 0 0 0 0 0 0 2.0045 3.1035 -4.5669 H 0 0 0 0 0 0 -0.4135 0.3550 1.0305 H 0 0 0 0 0 0 3.8094 3.0368 0.3734 H 0 0 0 0 0 0 4.6770 6.8981 -1.2825 H 0 0 0 0 0 0 2.2573 7.3836 -1.4560 H 0 0 0 0 0 0 0.1308 6.5873 -1.2042 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 32 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 24 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 M END > ZINC00314899 > 23.1739 > 6.41923e-05 > 1 > ZINC00314899-225 $$$$ ZINC00315910 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 4.1875 -0.5424 -3.9342 C 0 0 0 0 0 0 4.4033 0.4191 -4.9406 C 0 0 0 0 0 0 4.9336 1.6806 -4.6128 C 0 0 0 0 0 0 5.2567 1.9794 -3.2737 C 0 0 0 0 0 0 5.0440 1.0156 -2.2687 C 0 0 0 0 0 0 4.4969 -0.2476 -2.5895 C 0 0 0 0 0 0 4.2687 -1.1860 -1.6522 N 0 0 0 0 0 0 4.0244 -1.0154 0.0472 S 0 0 0 0 0 0 5.2909 -0.5006 0.5864 O 0 0 0 0 0 0 3.4736 -2.3102 0.4692 O 0 0 0 0 0 0 2.7500 0.2353 0.1649 C 0 0 0 0 0 0 1.4231 -0.0994 -0.1658 C 0 0 0 0 0 0 0.4198 0.8876 -0.1000 C 0 0 0 0 0 0 0.7438 2.2011 0.2947 C 0 0 0 0 0 0 2.0888 2.5354 0.6093 C 0 0 0 0 0 0 3.0863 1.5442 0.5581 C 0 0 0 0 0 0 2.4420 3.8147 0.9715 O 0 0 0 0 0 0 1.4709 4.8060 0.6550 C 0 0 0 0 0 0 0.0795 4.3163 1.0860 C 0 0 0 0 0 0 -0.2586 3.1407 0.3574 O 0 0 0 0 0 0 5.9094 3.5212 -2.8528 Cl 0 0 0 0 0 0 5.1298 2.5974 -5.5896 F 0 0 0 0 0 0 3.7761 -1.5035 -4.2082 H 0 0 0 0 0 0 4.1617 0.1946 -5.9688 H 0 0 0 0 0 0 5.3199 1.2627 -1.2550 H 0 0 0 0 0 0 4.0581 -2.1165 -1.9752 H 0 0 0 0 0 0 1.1851 -1.1104 -0.4633 H 0 0 0 0 0 0 -0.6026 0.6389 -0.3449 H 0 0 0 0 0 0 4.1086 1.7878 0.8074 H 0 0 0 0 0 0 1.7270 5.7297 1.1741 H 0 0 0 0 0 0 1.4936 5.0192 -0.4148 H 0 0 0 0 0 0 0.0560 4.1086 2.1568 H 0 0 0 0 0 0 -0.6709 5.0821 0.8889 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 20 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00315910 > -8.49345 > 8.17192e-05 > 1 > ZINC00315910-226 $$$$ ZINC00328285 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.3376 1.3647 -0.0077 C 0 0 0 0 0 0 1.0405 1.9342 0.0029 O 0 0 0 0 0 0 -0.0331 1.1230 0.0048 C 0 0 0 0 0 0 0.0463 -0.1066 -0.0023 O 0 0 0 0 0 0 -1.3273 1.8660 0.0164 C 0 0 0 0 0 0 -1.3811 3.2799 0.0243 C 0 0 0 0 0 0 -2.6202 3.9514 0.0352 C 0 0 0 0 0 0 -3.8345 3.2265 0.0384 C 0 0 0 0 0 0 -3.7779 1.8147 0.0304 C 0 0 0 0 0 0 -2.5401 1.1423 0.0195 C 0 0 0 0 0 0 -5.1372 3.9039 0.0496 C 0 0 0 0 0 0 -6.3134 3.2576 0.0517 N 0 0 0 0 0 0 -7.3663 4.1642 0.0631 C 0 0 0 0 0 0 -8.7397 3.8510 0.0684 C 0 0 0 0 0 0 -9.7165 4.8604 0.0801 C 0 0 0 0 0 0 -9.3303 6.2210 0.0868 C 0 0 0 0 0 0 -7.9645 6.5604 0.0817 C 0 0 0 0 0 0 -6.9978 5.5394 0.0700 C 0 0 0 0 0 0 -5.2439 5.6771 0.0617 S 0 0 0 0 0 0 -10.2579 7.1881 0.0979 N 0 0 0 0 0 0 -11.3877 4.4166 0.0860 Cl 0 0 0 0 0 0 2.4853 0.7515 -0.8977 H 0 0 0 0 0 0 3.0901 2.1530 -0.0080 H 0 0 0 0 0 0 2.4957 0.7421 0.8739 H 0 0 0 0 0 0 -0.4736 3.8666 0.0222 H 0 0 0 0 0 0 -2.6165 5.0307 0.0410 H 0 0 0 0 0 0 -4.6908 1.2361 0.0326 H 0 0 0 0 0 0 -2.5268 0.0610 0.0136 H 0 0 0 0 0 0 -9.0418 2.8169 0.0633 H 0 0 0 0 0 0 -7.6435 7.5902 0.0867 H 0 0 0 0 0 0 -10.0410 8.1737 0.1013 H 0 0 0 0 0 0 -11.2407 6.9413 0.1006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC00328285 > -10.8401 > 0.00019391 > 1 > ZINC00328285-227 $$$$ ZINC00330527 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.0367 -0.7779 -0.5574 C 0 0 0 0 0 0 0.5835 -0.3367 -0.6649 C 0 0 0 0 0 0 -0.2716 -1.1587 -0.9804 O 0 0 0 0 0 0 0.3447 0.9618 -0.4128 N 0 0 0 0 0 0 -0.8903 1.6690 -0.4280 C 0 0 0 0 0 0 -0.8269 3.0758 -0.4958 C 0 0 0 0 0 0 -2.0026 3.8498 -0.4996 C 0 0 0 0 0 0 -3.2710 3.2265 -0.4225 C 0 0 0 0 0 0 -3.3365 1.8173 -0.3492 C 0 0 0 0 0 0 -2.1587 1.0459 -0.3461 C 0 0 0 0 0 0 -4.8684 1.0182 -0.2541 Cl 0 0 0 0 0 0 -4.5081 3.9284 -0.4268 N 0 0 0 0 0 0 -4.7696 5.2421 -0.3217 C 0 0 0 0 0 0 -3.9103 6.1183 -0.2537 O 0 0 0 0 0 0 -6.1986 5.6296 -0.3384 C 0 0 0 0 0 0 -6.7701 6.8648 -0.5074 C 0 0 0 0 0 0 -8.1957 6.8408 -0.4459 C 0 0 0 0 0 0 -8.6977 5.5850 -0.2220 C 0 0 0 0 0 0 -7.4240 4.4032 -0.0767 S 0 0 0 0 0 0 2.4250 -0.5828 0.4421 H 0 0 0 0 0 0 2.1227 -1.8477 -0.7510 H 0 0 0 0 0 0 2.6524 -0.2515 -1.2866 H 0 0 0 0 0 0 1.1635 1.5198 -0.2315 H 0 0 0 0 0 0 0.1259 3.5818 -0.5549 H 0 0 0 0 0 0 -1.8998 4.9216 -0.5671 H 0 0 0 0 0 0 -2.2577 -0.0263 -0.2730 H 0 0 0 0 0 0 -5.3241 3.3351 -0.4652 H 0 0 0 0 0 0 -6.2072 7.7728 -0.6713 H 0 0 0 0 0 0 -8.7914 7.7351 -0.5639 H 0 0 0 0 0 0 -9.7312 5.2815 -0.1284 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 M END > ZINC00330527 > -0.297539 > 0.000103684 > 1 > ZINC00330527-228 $$$$ ZINC00335344 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 9.6229 -0.3420 -0.0486 C 0 0 0 0 0 0 8.9360 0.9310 -0.0741 N 0 0 0 0 0 0 9.4732 2.2015 -0.1193 C 0 0 0 0 0 0 8.4122 3.0555 -0.1266 C 0 0 0 0 0 0 7.2442 2.2361 -0.0841 C 0 0 0 0 0 0 7.5830 0.9468 -0.0526 N 0 0 0 0 0 0 5.8414 2.7828 -0.0771 C 0 0 0 0 0 0 5.5745 3.9846 -0.1090 O 0 0 0 0 0 0 4.8896 1.8488 -0.0325 N 0 0 0 0 0 0 3.5362 2.2131 -0.0199 N 0 0 0 0 0 0 2.5932 1.2682 0.0314 C 0 0 0 0 0 0 2.8813 0.0716 0.0583 O 0 0 0 0 0 0 1.1784 1.7022 0.0345 C 0 0 0 0 0 0 0.0311 0.9534 -0.0263 C 0 0 0 0 0 0 -1.1589 1.7404 0.0075 C 0 0 0 0 0 0 -0.9054 3.0846 0.0972 C 0 0 0 0 0 0 0.8068 3.4114 0.1441 S 0 0 0 0 0 0 8.5539 5.0733 -0.1867 Br 0 0 0 0 0 0 9.3587 -0.8844 0.8598 H 0 0 0 0 0 0 9.3300 -0.9354 -0.9154 H 0 0 0 0 0 0 10.7022 -0.1898 -0.0704 H 0 0 0 0 0 0 10.5365 2.3886 -0.1419 H 0 0 0 0 0 0 5.0335 0.8458 -0.0042 H 0 0 0 0 0 0 3.4106 3.2173 -0.0513 H 0 0 0 0 0 0 0.0166 -0.1253 -0.0931 H 0 0 0 0 0 0 -2.1436 1.2962 -0.0335 H 0 0 0 0 0 0 -1.6135 3.9005 0.1406 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 M END > ZINC00335344 > 8.92875 > 0.000150179 > 1 > ZINC00335344-229 $$$$ ZINC00336289 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -5.1097 8.0381 5.2329 C 0 0 0 0 0 0 -5.6550 6.7562 5.4172 C 0 0 0 0 0 0 -5.5165 5.7797 4.4138 C 0 0 0 0 0 0 -4.8349 6.0754 3.2063 C 0 0 0 0 0 0 -4.2718 7.3690 3.0270 C 0 0 0 0 0 0 -4.4207 8.3397 4.0440 C 0 0 0 0 0 0 -3.5163 7.7294 1.7459 C 0 0 0 0 0 0 -2.9932 8.9548 1.7946 F 0 0 0 0 0 0 -2.5250 6.8603 1.5396 F 0 0 0 0 0 0 -4.3457 7.6674 0.7042 F 0 0 0 0 0 0 -4.6559 5.1121 2.1703 N 0 0 0 0 0 0 -5.3063 3.9604 1.9293 C 0 0 0 0 0 0 -6.2255 3.5214 2.6135 O 0 0 0 0 0 0 -4.8615 3.1757 0.6903 C 0 0 0 0 0 0 -3.4150 3.1560 0.5404 N 0 0 0 0 0 0 -2.6536 3.8265 -0.4130 C 0 0 0 0 0 0 -1.3375 3.5155 -0.1451 C 0 0 0 0 0 0 -1.2675 2.6593 0.9583 N 0 0 0 0 0 0 -2.5356 2.4861 1.3029 C 0 0 0 0 0 0 -0.1885 3.9835 -0.8674 N 0 3 0 0 0 0 0.9208 3.6148 -0.4952 O 0 0 0 0 0 0 -0.3934 4.7295 -1.8208 O 0 5 0 0 0 0 -5.2166 8.7883 6.0038 H 0 0 0 0 0 0 -6.1799 6.5170 6.3314 H 0 0 0 0 0 0 -5.9387 4.8040 4.6019 H 0 0 0 0 0 0 -4.0035 9.3276 3.9156 H 0 0 0 0 0 0 -3.9539 5.3500 1.4826 H 0 0 0 0 0 0 -5.3146 3.6155 -0.1986 H 0 0 0 0 0 0 -5.2199 2.1475 0.7601 H 0 0 0 0 0 0 -3.0690 4.4548 -1.1880 H 0 0 0 0 0 0 -2.8314 1.8650 2.1373 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC00336289 > 40.6695 > 0.000202219 > 1 > ZINC00336289-230 $$$$ ZINC00336289 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -5.4513 7.8907 5.7357 C 0 0 0 0 0 0 -4.4668 6.8875 5.7279 C 0 0 0 0 0 0 -4.0696 6.2987 4.5132 C 0 0 0 0 0 0 -4.6607 6.7019 3.2899 C 0 0 0 0 0 0 -5.6454 7.7280 3.2973 C 0 0 0 0 0 0 -6.0348 8.3087 4.5255 C 0 0 0 0 0 0 -6.2964 8.1983 1.9962 C 0 0 0 0 0 0 -7.1319 9.2190 2.1833 F 0 0 0 0 0 0 -5.3521 8.5784 1.1327 F 0 0 0 0 0 0 -6.9731 7.1884 1.4486 F 0 0 0 0 0 0 -4.2630 6.1435 2.0391 N 0 0 0 0 0 0 -3.8178 4.9037 1.7801 C 0 0 0 0 0 0 -3.6490 4.0349 2.6335 O 0 0 0 0 0 0 -3.5367 4.5699 0.3068 C 0 0 0 0 0 0 -2.7139 3.3545 0.1253 N 0 0 0 0 0 0 -1.4744 3.2730 -0.4704 C 0 0 0 0 0 0 -1.1270 1.9520 -0.3961 C 0 0 0 0 0 0 -3.1142 2.1281 0.5277 C 0 0 0 0 0 0 0.1137 1.3403 -0.8784 N 0 3 0 0 0 0 0.2290 0.1327 -0.7124 O 0 0 0 0 0 0 0.9347 2.0750 -1.4103 O 0 5 0 0 0 0 -5.7567 8.3430 6.6694 H 0 0 0 0 0 0 -4.0126 6.5708 6.6567 H 0 0 0 0 0 0 -3.3002 5.5414 4.5441 H 0 0 0 0 0 0 -6.7882 9.0830 4.5455 H 0 0 0 0 0 0 -4.4503 6.7372 1.2411 H 0 0 0 0 0 0 -3.0241 5.4068 -0.1699 H 0 0 0 0 0 0 -4.4820 4.4217 -0.2177 H 0 0 0 0 0 0 -0.9285 4.1124 -0.8837 H 0 0 0 0 0 0 -4.0343 1.8959 1.0444 H 0 0 0 0 0 0 -2.1350 1.2676 0.2154 N 0 3 0 0 0 0 -2.1070 0.2703 0.4053 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 19 1 0 0 0 17 31 1 0 0 0 18 30 1 0 0 0 18 31 2 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 31 32 1 0 0 0 M CHG 3 19 1 21 -1 31 1 M END > ZINC00336289 > 30.4519 > 0.000108056 > 1 > ZINC00336289-231 $$$$ ZINC00340959 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.9426 10.4654 -0.5147 C 0 0 0 0 0 0 3.5040 9.1714 -0.3320 O 0 0 0 0 0 0 2.6486 8.0877 -0.3531 C 0 0 0 0 0 0 3.1730 6.7956 -0.1752 C 0 0 0 0 0 0 2.2323 5.7499 -0.2229 C 0 0 0 0 0 0 0.9254 5.9615 -0.4201 N 0 0 0 0 0 0 0.5569 7.2253 -0.5741 C 0 0 0 0 0 0 1.3366 8.2961 -0.5508 N 0 0 0 0 0 0 2.7393 4.0546 -0.0472 S 0 0 0 0 0 0 1.2085 3.1573 -0.0586 C 0 0 0 0 0 0 0.7547 2.6394 1.1730 C 0 0 0 0 0 0 -0.4635 1.9399 1.2495 C 0 0 0 0 0 0 -1.2384 1.7570 0.0914 C 0 0 0 0 0 0 -0.7922 2.2666 -1.1402 C 0 0 0 0 0 0 0.4336 2.9625 -1.2375 C 0 0 0 0 0 0 0.8370 3.4769 -2.5582 N 0 3 0 0 0 0 -0.0357 3.9854 -3.2555 O 0 0 0 0 0 0 1.9977 3.3264 -2.9229 O 0 5 0 0 0 0 -2.7352 0.9068 0.1813 Cl 0 0 0 0 0 0 4.4910 6.5870 0.0187 N 0 0 0 0 0 0 2.4546 10.5531 -1.4865 H 0 0 0 0 0 0 2.2201 10.6992 0.2686 H 0 0 0 0 0 0 3.7336 11.2134 -0.4712 H 0 0 0 0 0 0 -0.4962 7.4010 -0.7335 H 0 0 0 0 0 0 1.3427 2.7859 2.0675 H 0 0 0 0 0 0 -0.8067 1.5483 2.1963 H 0 0 0 0 0 0 -1.3954 2.1229 -2.0249 H 0 0 0 0 0 0 4.8680 5.6508 -0.0643 H 0 0 0 0 0 0 5.1388 7.3491 -0.1363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00340959 > -79.0885 > 7.83771e-05 > 1 > ZINC00340959-232 $$$$ ZINC00341385 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -3.5648 -2.3793 -0.0278 C 0 0 0 0 0 0 -3.0793 -1.8306 1.1753 C 0 0 0 0 0 0 -1.9122 -1.0423 1.1771 C 0 0 0 0 0 0 -1.2263 -0.7989 -0.0373 C 0 0 0 0 0 0 -1.7139 -1.3556 -1.2416 C 0 0 0 0 0 0 -2.8812 -2.1428 -1.2353 C 0 0 0 0 0 0 -3.4737 -2.8159 -2.7078 Cl 0 0 0 0 0 0 -0.0499 -0.0033 -0.0539 N 0 0 0 0 0 0 1.1922 -0.5047 -0.0585 C 0 0 0 0 0 0 1.4978 -1.6935 -0.1528 O 0 0 0 0 0 0 2.2307 0.6099 -0.0051 C 0 0 2 0 0 0 2.8800 0.5743 -0.8799 H 0 0 0 0 0 0 3.0099 0.6756 1.3250 C 0 0 1 0 0 0 3.4163 -0.2640 1.7021 H 0 0 0 0 0 0 3.9890 1.8251 1.2592 C 0 0 0 0 0 0 3.2532 2.9330 1.3157 C 0 0 0 0 0 0 1.8157 2.4723 1.4404 C 0 0 1 0 0 0 1.3741 1.8834 0.0755 C 0 0 2 0 0 0 1.5395 2.5698 -0.7548 H 0 0 0 0 0 0 -0.0486 1.3334 0.0392 C 0 0 0 0 0 0 -1.0399 2.0647 0.0406 O 0 0 0 0 0 0 1.9773 1.2368 2.1325 O 0 0 0 0 0 0 0.8423 3.4458 2.1447 C 0 0 0 0 0 0 1.4871 4.1624 3.1807 O 0 0 0 0 0 0 -1.3380 -0.3998 2.6758 Cl 0 0 0 0 0 0 -4.4597 -2.9840 -0.0254 H 0 0 0 0 0 0 -3.6015 -2.0163 2.1022 H 0 0 0 0 0 0 -1.1982 -1.1841 -2.1750 H 0 0 0 0 0 0 5.0622 1.7318 1.1775 H 0 0 0 0 0 0 3.5769 3.9639 1.3132 H 0 0 0 0 0 0 0.4517 4.1703 1.4287 H 0 0 0 0 0 0 -0.0138 2.9041 2.5506 H 0 0 0 0 0 0 0.8287 4.5375 3.7456 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 M END > ZINC00341385 > 11_S_9_13_18_12 > 13_R_22_11_15_14 > 17_S_22_23_18_16 > 18_R_20_17_11_19 > 42.1854 > 0.000182235 > 1 > 11_S_9_13_18_12 > 13_R_22_11_15_14 > 17_S_22_23_18_16 > 18_R_20_17_11_19 > 11_S_9_13_18_12 > 13_R_22_11_15_14 > 17_S_22_23_18_16 > 18_R_20_17_11_19 > ZINC00341385-233 $$$$ ZINC00341386 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 0.7964 -0.7692 -0.9831 C 0 0 0 0 0 0 0.8416 -2.1763 -1.0058 C 0 0 0 0 0 0 0.0917 -2.9283 -0.0820 C 0 0 0 0 0 0 -0.7090 -2.2657 0.8733 C 0 0 0 0 0 0 -0.7527 -0.8578 0.8961 C 0 0 0 0 0 0 -0.0030 -0.0925 -0.0308 C 0 0 0 0 0 0 -0.0516 1.3393 -0.0051 N 0 0 0 0 0 0 1.0300 2.1396 -0.0149 C 0 0 0 0 0 0 2.2067 1.7834 -0.0857 O 0 0 0 0 0 0 0.6348 3.6103 0.0275 C 0 0 2 0 0 0 1.0189 4.1375 -0.8459 H 0 0 0 0 0 0 0.9781 4.3128 1.3578 C 0 0 1 0 0 0 1.9842 4.1564 1.7496 H 0 0 0 0 0 0 0.5340 5.7546 1.2723 C 0 0 0 0 0 0 -0.7962 5.7272 1.3075 C 0 0 0 0 0 0 -1.1799 4.2680 1.4425 C 0 0 1 0 0 0 -0.8964 3.5610 0.0916 C 0 0 2 0 0 0 -1.3802 4.0527 -0.7524 H 0 0 0 0 0 0 -1.1834 2.0626 0.0727 C 0 0 0 0 0 0 -2.3343 1.6227 0.0860 O 0 0 0 0 0 0 -0.0608 3.7476 2.1564 O 0 0 0 0 0 0 -2.5379 3.9819 2.1252 C 0 0 0 0 0 0 -2.8026 4.9127 3.1575 O 0 0 0 0 0 0 -1.6425 -3.1535 2.0248 Cl 0 0 0 0 0 0 0.1706 -4.6533 -0.1403 Cl 0 0 0 0 0 0 1.3860 -0.2174 -1.7021 H 0 0 0 0 0 0 1.4564 -2.6843 -1.7341 H 0 0 0 0 0 0 -1.3725 -0.3738 1.6371 H 0 0 0 0 0 0 1.1892 6.6099 1.1919 H 0 0 0 0 0 0 -1.4925 6.5531 1.2855 H 0 0 0 0 0 0 -3.3456 4.0519 1.3951 H 0 0 0 0 0 0 -2.5604 2.9693 2.5309 H 0 0 0 0 0 0 -3.5365 4.6043 3.6670 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00341386 > 10_S_8_12_17_11 > 12_R_21_10_14_13 > 16_S_21_22_17_15 > 17_R_19_16_10_18 > 61.38 > 0.000128561 > 1 > 10_S_8_12_17_11 > 12_R_21_10_14_13 > 16_S_21_22_17_15 > 17_R_19_16_10_18 > 10_S_8_12_17_11 > 12_R_21_10_14_13 > 16_S_21_22_17_15 > 17_R_19_16_10_18 > ZINC00341386-234 $$$$ ZINC00341389 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -1.2098 2.1144 -0.7755 C 0 0 0 0 0 0 -1.4078 3.1273 0.1818 C 0 0 0 0 0 0 -0.3858 3.4490 1.0996 C 0 0 0 0 0 0 0.8401 2.7517 1.0413 C 0 0 0 0 0 0 1.0529 1.7296 0.0839 C 0 0 0 0 0 0 0.0126 1.4183 -0.8243 C 0 0 0 0 0 0 2.2994 1.0259 0.0335 N 0 0 0 0 0 0 3.5070 1.6184 0.0110 C 0 0 0 0 0 0 3.7328 2.8278 0.0637 O 0 0 0 0 0 0 4.6302 0.5910 -0.0455 C 0 0 2 0 0 0 5.2930 0.6983 0.8133 H 0 0 0 0 0 0 5.3840 0.5598 -1.3916 C 0 0 1 0 0 0 5.6988 1.5213 -1.7998 H 0 0 0 0 0 0 6.4626 -0.4959 -1.3169 C 0 0 0 0 0 0 5.8271 -1.6652 -1.3266 C 0 0 0 0 0 0 4.3522 -1.3373 -1.4352 C 0 0 1 0 0 0 3.8813 -0.7464 -0.0808 C 0 0 2 0 0 0 4.1127 -1.3931 0.7656 H 0 0 0 0 0 0 2.4190 -0.3124 -0.0367 C 0 0 0 0 0 0 1.5001 -1.1336 -0.0280 O 0 0 0 0 0 0 4.3892 -0.1122 -2.1635 O 0 0 0 0 0 0 3.4611 -2.4200 -2.0877 C 0 0 0 0 0 0 4.1447 -3.0942 -3.1272 O 0 0 0 0 0 0 -0.5939 4.5471 2.1338 C 0 0 0 0 0 0 -0.1517 5.7042 1.6442 F 0 0 0 0 0 0 -1.8861 4.6761 2.4381 F 0 0 0 0 0 0 0.0739 4.2709 3.2549 F 0 0 0 0 0 0 -1.9970 1.8710 -1.4746 H 0 0 0 0 0 0 -2.3458 3.6621 0.2140 H 0 0 0 0 0 0 1.6184 3.0179 1.7422 H 0 0 0 0 0 0 0.1429 0.6444 -1.5682 H 0 0 0 0 0 0 7.5246 -0.3056 -1.2597 H 0 0 0 0 0 0 6.2416 -2.6627 -1.3019 H 0 0 0 0 0 0 3.1682 -3.1614 -1.3428 H 0 0 0 0 0 0 2.5428 -1.9797 -2.4790 H 0 0 0 0 0 0 3.5251 -3.6186 -3.6114 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 31 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 M END > ZINC00341389 > 10_S_8_12_17_11 > 12_R_21_10_14_13 > 16_S_21_22_17_15 > 17_R_19_16_10_18 > 63.6153 > 0.000101705 > 1 > 10_S_8_12_17_11 > 12_R_21_10_14_13 > 16_S_21_22_17_15 > 17_R_19_16_10_18 > 10_S_8_12_17_11 > 12_R_21_10_14_13 > 16_S_21_22_17_15 > 17_R_19_16_10_18 > ZINC00341389-235 $$$$ ZINC00346309 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.7549 9.3154 -0.4691 C 0 0 0 0 0 0 0.4895 8.2745 0.3562 S 0 0 0 0 0 0 0.2983 8.4265 1.8048 O 0 0 0 0 0 0 1.7900 8.5771 -0.2569 O 0 0 0 0 0 0 0.0331 6.6084 -0.0966 C 0 0 0 0 0 0 0.5920 6.0171 -1.2461 C 0 0 0 0 0 0 0.1964 4.7172 -1.6184 C 0 0 0 0 0 0 -0.7582 4.0221 -0.8485 C 0 0 0 0 0 0 -1.3267 4.6288 0.2990 C 0 0 0 0 0 0 -0.9282 5.9266 0.6728 C 0 0 0 0 0 0 -2.2448 3.9815 1.0320 N 0 0 0 0 0 0 -1.2303 2.3922 -1.3424 S 0 0 0 0 0 0 -0.0930 1.4330 -0.3948 C 0 0 0 0 0 0 1.1993 1.1869 -0.9002 C 0 0 0 0 0 0 2.1170 0.4270 -0.1480 C 0 0 0 0 0 0 1.7409 -0.0893 1.1081 C 0 0 0 0 0 0 0.4463 0.1524 1.6100 C 0 0 0 0 0 0 -0.4728 0.9115 0.8603 C 0 0 0 0 0 0 -1.7165 1.1342 1.3509 F 0 0 0 0 0 0 -1.7420 9.0488 -0.0977 H 0 0 0 0 0 0 -0.5371 10.3549 -0.2331 H 0 0 0 0 0 0 -0.6940 9.1567 -1.5433 H 0 0 0 0 0 0 1.3223 6.5606 -1.8289 H 0 0 0 0 0 0 0.6221 4.2531 -2.4957 H 0 0 0 0 0 0 -1.3476 6.4123 1.5420 H 0 0 0 0 0 0 -2.3686 2.9895 0.8487 H 0 0 0 0 0 0 -2.4254 4.2562 1.9860 H 0 0 0 0 0 0 1.4858 1.5817 -1.8637 H 0 0 0 0 0 0 3.1086 0.2399 -0.5352 H 0 0 0 0 0 0 2.4436 -0.6726 1.6862 H 0 0 0 0 0 0 0.1521 -0.2437 2.5705 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 25 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 M END > ZINC00346309 > -26.7663 > 0.000180508 > 1 > ZINC00346309-236 $$$$ ZINC00347110 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.7048 1.0597 0.5851 C 0 0 0 0 0 0 -1.4340 1.7632 0.1535 C 0 0 0 0 0 0 -0.3599 1.0197 -0.3754 C 0 0 0 0 0 0 0.8230 1.6741 -0.7666 C 0 0 0 0 0 0 0.9343 3.0712 -0.6363 C 0 0 0 0 0 0 -0.1408 3.8263 -0.1174 C 0 0 0 0 0 0 -1.3191 3.1625 0.2862 C 0 0 0 0 0 0 -0.0725 5.1636 0.0104 N 0 0 0 0 0 0 0.8771 6.3074 -0.8607 S 0 0 0 0 0 0 0.2276 7.5994 -0.6043 O 0 0 0 0 0 0 2.2734 6.0559 -0.4805 O 0 0 0 0 0 0 0.6201 5.8658 -2.5666 C 0 0 0 0 0 0 -0.6223 6.1110 -3.1696 C 0 0 0 0 0 0 -0.8014 5.7416 -4.5155 C 0 0 0 0 0 0 0.2821 5.1459 -5.2026 C 0 0 0 0 0 0 1.4794 4.9199 -4.6189 N 0 0 0 0 0 0 1.6444 5.2773 -3.3263 C 0 0 0 0 0 0 0.1035 4.6741 -6.8537 Cl 0 0 0 0 0 0 -2.3250 6.0197 -5.2816 Cl 0 0 0 0 0 0 -2.6512 0.8011 1.6429 H 0 0 0 0 0 0 -3.5759 1.6970 0.4305 H 0 0 0 0 0 0 -2.8563 0.1421 0.0155 H 0 0 0 0 0 0 -0.4347 -0.0540 -0.4764 H 0 0 0 0 0 0 1.6505 1.1025 -1.1614 H 0 0 0 0 0 0 1.8610 3.5454 -0.9236 H 0 0 0 0 0 0 -2.1480 3.7234 0.6935 H 0 0 0 0 0 0 -0.7509 5.5941 0.6178 H 0 0 0 0 0 0 -1.4241 6.5673 -2.6082 H 0 0 0 0 0 0 2.6141 5.0772 -2.8950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 M END > ZINC00347110 > -39.2252 > 0.000131022 > 1 > ZINC00347110-237 $$$$ ZINC00347112 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.0718 5.7127 -0.0230 C 0 0 0 0 0 0 0.0249 4.1986 -0.0193 C 0 0 0 0 0 0 1.1196 3.4540 -0.5020 C 0 0 0 0 0 0 1.0739 2.0466 -0.5012 C 0 0 0 0 0 0 -0.0628 1.3701 -0.0110 C 0 0 0 0 0 0 -1.1648 2.1201 0.4552 C 0 0 0 0 0 0 -1.1198 3.5271 0.4541 C 0 0 0 0 0 0 -0.0709 0.0254 -0.0090 N 0 0 0 0 0 0 -0.8356 -1.0643 1.0852 S 0 0 0 0 0 0 -2.2815 -0.9053 0.8776 O 0 0 0 0 0 0 -0.1636 -2.3511 0.8647 O 0 0 0 0 0 0 -0.3936 -0.4402 2.6946 C 0 0 0 0 0 0 -1.2961 0.3533 3.4198 C 0 0 0 0 0 0 -0.9026 0.8379 4.6809 C 0 0 0 0 0 0 0.3815 0.4967 5.1656 C 0 0 0 0 0 0 1.2426 -0.2756 4.4674 N 0 0 0 0 0 0 0.8577 -0.7373 3.2573 C 0 0 0 0 0 0 0.9052 1.0738 6.7063 Cl 0 0 0 0 0 0 -1.9865 1.8297 5.5905 Cl 0 0 0 0 0 0 -0.3270 6.0993 -0.9611 H 0 0 0 0 0 0 -0.5193 6.1230 0.7964 H 0 0 0 0 0 0 1.0951 6.0722 0.0894 H 0 0 0 0 0 0 1.9990 3.9587 -0.8756 H 0 0 0 0 0 0 1.9264 1.4962 -0.8720 H 0 0 0 0 0 0 -2.0628 1.6307 0.8017 H 0 0 0 0 0 0 -1.9720 4.0873 0.8114 H 0 0 0 0 0 0 0.6014 -0.4287 -0.6062 H 0 0 0 0 0 0 -2.2691 0.5932 3.0175 H 0 0 0 0 0 0 1.5733 -1.3468 2.7255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 M END > ZINC00347112 > -41.4177 > 0.0001091 > 1 > ZINC00347112-238 $$$$ ZINC00351542 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.4749 1.0146 1.0337 C 0 0 0 0 0 0 -0.4543 1.7154 1.8487 O 0 0 0 0 0 0 -0.7184 3.0378 1.5465 C 0 0 0 0 0 0 -0.1278 3.7347 0.4629 C 0 0 0 0 0 0 -0.4494 5.0836 0.2225 C 0 0 0 0 0 0 -1.3606 5.7506 1.0601 C 0 0 0 0 0 0 -1.9539 5.0701 2.1389 C 0 0 0 0 0 0 -1.6372 3.7117 2.3827 C 0 0 0 0 0 0 -2.1754 2.9390 3.4446 N 0 0 0 0 0 0 -3.1306 3.2321 4.3424 C 0 0 0 0 0 0 -3.7399 4.2957 4.4056 O 0 0 0 0 0 0 -3.4356 2.1186 5.2941 C 0 0 0 0 0 0 -3.6746 0.8167 4.8012 C 0 0 0 0 0 0 -3.9892 -0.1946 5.7251 C 0 0 0 0 0 0 -4.0589 0.0527 7.0518 N 0 0 0 0 0 0 -3.8369 1.2850 7.5269 N 0 0 0 0 0 0 -3.5389 2.3140 6.6957 C 0 0 0 0 0 0 -3.2297 3.8451 7.4376 Cl 0 0 0 0 0 0 -4.2869 -1.7913 5.1501 Cl 0 0 0 0 0 0 0.5789 -0.0061 1.4016 H 0 0 0 0 0 0 1.4622 1.4776 1.0653 H 0 0 0 0 0 0 0.1345 0.9578 -0.0012 H 0 0 0 0 0 0 0.5769 3.2585 -0.2011 H 0 0 0 0 0 0 0.0053 5.6087 -0.6054 H 0 0 0 0 0 0 -1.6059 6.7872 0.8782 H 0 0 0 0 0 0 -2.6437 5.6171 2.7631 H 0 0 0 0 0 0 -1.7680 2.0183 3.5046 H 0 0 0 0 0 0 -3.6399 0.5943 3.7453 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 M END > ZINC00351542 > 9.40364 > 8.72024e-05 > 1 > ZINC00351542-239 $$$$ ZINC00355636 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.9931 -2.1514 1.2539 C 0 0 0 0 0 0 -1.4192 -1.4169 -0.0234 C 0 0 0 0 0 0 -2.5030 -0.4838 0.2386 N 0 0 0 0 0 0 -2.5104 0.8984 0.3795 C 0 0 0 0 0 0 -3.8091 1.2698 0.5808 C 0 0 0 0 0 0 -4.5493 0.0599 0.5659 C 0 0 0 0 0 0 -3.7568 -0.9884 0.3682 N 0 0 0 0 0 0 -4.4548 2.8513 0.8472 Cl 0 0 0 0 0 0 -1.3466 1.8186 0.3204 C 0 0 0 0 0 0 -1.4476 2.9284 -0.1980 O 0 0 0 0 0 0 -0.2161 1.3792 0.9005 N 0 0 0 0 0 0 1.0445 2.0339 0.9933 C 0 0 0 0 0 0 1.1819 3.4436 1.0435 C 0 0 0 0 0 0 2.4559 4.0485 1.1550 C 0 0 0 0 0 0 3.5997 3.2205 1.2261 C 0 0 0 0 0 0 3.4713 1.8190 1.1964 C 0 0 0 0 0 0 2.2002 1.2267 1.0865 C 0 0 0 0 0 0 2.0758 -0.4960 1.0614 Cl 0 0 0 0 0 0 2.5903 5.5192 1.2036 N 0 3 0 0 0 0 1.5685 6.1966 1.2087 O 0 0 0 0 0 0 3.7214 5.9925 1.2442 O 0 5 0 0 0 0 -0.6644 -1.4601 2.0292 H 0 0 0 0 0 0 -1.8214 -2.7337 1.6601 H 0 0 0 0 0 0 -0.1742 -2.8418 1.0504 H 0 0 0 0 0 0 -1.7617 -2.1397 -0.7660 H 0 0 0 0 0 0 -0.5790 -0.8949 -0.4805 H 0 0 0 0 0 0 -5.6109 -0.0909 0.6982 H 0 0 0 0 0 0 -0.2345 0.4240 1.2258 H 0 0 0 0 0 0 0.3120 4.0835 1.0042 H 0 0 0 0 0 0 4.5829 3.6617 1.3117 H 0 0 0 0 0 0 4.3512 1.1951 1.2595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00355636 > 23.5553 > 9.69815e-05 > 1 > ZINC00355636-240 $$$$ ZINC00356018 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.2328 -0.1893 0.3728 C 0 0 0 0 0 0 -0.2416 1.2298 0.0343 C 0 0 0 0 0 0 -0.7739 1.9102 1.1989 N 0 0 0 0 0 0 -0.2626 3.0111 1.8591 C 0 0 0 0 0 0 -1.1378 3.2756 2.8686 C 0 0 0 0 0 0 -2.1431 2.2710 2.7958 C 0 0 0 0 0 0 -1.9285 1.4656 1.7557 N 0 0 0 0 0 0 -3.2540 2.1449 3.7959 C 0 0 0 0 0 0 -3.1416 2.5490 4.9511 O 0 0 0 0 0 0 -4.3312 1.5347 3.2843 N 0 0 0 0 0 0 -5.5831 1.2175 3.8814 C 0 0 0 0 0 0 -6.0298 1.7817 5.1019 C 0 0 0 0 0 0 -7.2860 1.4296 5.6303 C 0 0 0 0 0 0 -8.1098 0.5184 4.9448 C 0 0 0 0 0 0 -7.6828 -0.0406 3.7258 C 0 0 0 0 0 0 -6.4217 0.3100 3.1909 C 0 0 0 0 0 0 -5.8946 -0.3681 1.6857 Cl 0 0 0 0 0 0 -8.7227 -1.1498 2.9045 Cl 0 0 0 0 0 0 -1.0378 4.3931 3.8098 N 0 3 0 0 0 0 0.0784 4.6545 4.2440 O 0 0 0 0 0 0 -2.0445 5.0567 4.0277 O 0 5 0 0 0 0 0.6424 -0.6839 -0.5079 H 0 0 0 0 0 0 1.0075 -0.1739 1.1397 H 0 0 0 0 0 0 -0.5907 -0.8011 0.7431 H 0 0 0 0 0 0 0.5831 1.8165 -0.3720 H 0 0 0 0 0 0 -1.0170 1.1975 -0.7324 H 0 0 0 0 0 0 0.6452 3.5132 1.5591 H 0 0 0 0 0 0 -4.1772 1.1869 2.3453 H 0 0 0 0 0 0 -5.4309 2.4930 5.6515 H 0 0 0 0 0 0 -7.6177 1.8628 6.5634 H 0 0 0 0 0 0 -9.0741 0.2487 5.3505 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00356018 > -1.31539 > 0.000116436 > 1 > ZINC00356018-241 $$$$ ZINC00360369 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 2.0907 -0.5525 -0.0208 C 0 0 0 0 0 0 2.2532 0.8580 -0.0154 O 0 0 0 0 0 0 1.1281 1.6543 -0.0004 C 0 0 0 0 0 0 -0.1937 1.1464 0.0097 C 0 0 0 0 0 0 -1.2866 2.0322 0.0249 C 0 0 0 0 0 0 -1.1024 3.4452 0.0305 C 0 0 0 0 0 0 0.2181 3.9311 0.0202 C 0 0 0 0 0 0 1.3181 3.0552 0.0050 C 0 0 0 0 0 0 2.9122 3.7187 -0.0070 Cl 0 0 0 0 0 0 -2.2686 4.2012 0.0457 N 0 0 0 0 0 0 -3.3382 3.3949 0.0519 C 0 0 0 0 0 0 -3.0093 1.6595 0.0396 S 0 0 0 0 0 0 -4.6740 3.8634 0.0672 N 0 0 0 0 0 0 -5.1546 5.1164 0.0792 C 0 0 0 0 0 0 -4.4830 6.1465 0.0794 O 0 0 0 0 0 0 -6.6287 5.1892 0.0933 C 0 0 0 0 0 0 -7.4657 6.2712 0.1078 C 0 0 0 0 0 0 -8.7943 5.7612 0.1170 C 0 0 0 0 0 0 -8.6744 4.4006 0.1074 C 0 0 0 0 0 0 -7.3625 4.0339 0.0930 O 0 0 0 0 0 0 1.5700 -0.8978 0.8733 H 0 0 0 0 0 0 1.5528 -0.8890 -0.9080 H 0 0 0 0 0 0 3.0724 -1.0260 -0.0327 H 0 0 0 0 0 0 -0.3975 0.0882 0.0062 H 0 0 0 0 0 0 0.3824 4.9967 0.0242 H 0 0 0 0 0 0 -5.3944 3.1585 0.0698 H 0 0 0 0 0 0 -7.1448 7.3035 0.1113 H 0 0 0 0 0 0 -9.7193 6.3199 0.1290 H 0 0 0 0 0 0 -9.3852 3.5860 0.1089 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 M END > ZINC00360369 > -5.60557 > 0.000200906 > 1 > ZINC00360369-242 $$$$ ZINC00367712 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -4.5225 0.3558 -0.9098 C 0 0 0 0 0 0 -3.3319 1.2802 -1.1091 C 0 0 0 0 0 0 -3.3018 2.0890 -2.0364 O 0 0 0 0 0 0 -2.3740 1.0887 -0.1782 O 0 0 0 0 0 0 -1.2378 1.8600 -0.1865 C 0 0 0 0 0 0 0.0095 1.2440 -0.4123 C 0 0 0 0 0 0 1.1926 2.0068 -0.3912 C 0 0 0 0 0 0 1.1351 3.3917 -0.1411 C 0 0 0 0 0 0 -0.1110 4.0226 0.0869 C 0 0 0 0 0 0 -1.2891 3.2455 0.0825 C 0 0 0 0 0 0 -0.1962 5.4922 0.3743 C 0 0 0 0 0 0 -1.0388 5.9285 1.1555 O 0 0 0 0 0 0 0.6623 6.2461 -0.3295 N 0 0 0 0 0 0 0.8997 7.6487 -0.2543 C 0 0 0 0 0 0 -0.1196 8.5617 0.1149 C 0 0 0 0 0 0 0.1375 9.9441 0.1603 C 0 0 0 0 0 0 1.4125 10.4338 -0.1704 C 0 0 0 0 0 0 2.4282 9.5378 -0.5520 C 0 0 0 0 0 0 2.1850 8.1459 -0.6039 C 0 0 0 0 0 0 3.3113 7.1988 -1.0215 C 0 0 0 0 0 0 4.4123 7.8548 -1.3897 F 0 0 0 0 0 0 3.6223 6.3939 -0.0056 F 0 0 0 0 0 0 2.9149 6.4434 -2.0472 F 0 0 0 0 0 0 -4.9653 0.5193 0.0723 H 0 0 0 0 0 0 -5.2800 0.5467 -1.6696 H 0 0 0 0 0 0 -4.2080 -0.6846 -0.9846 H 0 0 0 0 0 0 0.0580 0.1813 -0.5999 H 0 0 0 0 0 0 2.1456 1.5264 -0.5602 H 0 0 0 0 0 0 2.0570 3.9557 -0.1095 H 0 0 0 0 0 0 -2.2414 3.7198 0.2764 H 0 0 0 0 0 0 1.2896 5.7201 -0.9202 H 0 0 0 0 0 0 -1.1149 8.2212 0.3614 H 0 0 0 0 0 0 -0.6487 10.6280 0.4478 H 0 0 0 0 0 0 1.6106 11.4958 -0.1348 H 0 0 0 0 0 0 3.4028 9.9273 -0.8063 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 M END > ZINC00367712 > 16.186 > 9.65828e-05 > 1 > ZINC00367712-243 $$$$ ZINC00371016 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 4.3975 6.3385 4.7338 C 0 0 0 0 0 0 5.6552 5.7737 4.4485 C 0 0 0 0 0 0 5.8416 5.0150 3.2736 C 0 0 0 0 0 0 4.7583 4.8330 2.3879 C 0 0 0 0 0 0 3.4902 5.3842 2.6690 C 0 0 0 0 0 0 3.3191 6.1480 3.8488 C 0 0 0 0 0 0 2.4573 5.1603 1.7181 N 0 0 0 0 0 0 1.1242 5.2786 1.8501 C 0 0 0 0 0 0 0.5468 5.6230 2.8789 O 0 0 0 0 0 0 0.3002 4.9421 0.6049 C 0 0 0 0 0 0 0.6264 3.6270 0.0746 N 0 0 0 0 0 0 -0.0103 2.4250 0.3209 C 0 0 0 0 0 0 0.6724 1.4973 -0.4063 C 0 0 0 0 0 0 1.7156 2.1904 -1.0709 C 0 0 0 0 0 0 1.6870 3.4850 -0.7674 N 0 0 0 0 0 0 0.3843 0.0643 -0.4865 N 0 3 0 0 0 0 1.1126 -0.6247 -1.1907 O 0 0 0 0 0 0 -0.5702 -0.3577 0.1568 O 0 5 0 0 0 0 7.1965 4.4070 2.9415 C 0 0 0 0 0 0 7.7986 5.1575 2.0202 F 0 0 0 0 0 0 7.9788 4.3382 4.0192 F 0 0 0 0 0 0 7.0390 3.1755 2.4551 F 0 0 0 0 0 0 4.2580 6.9225 5.6321 H 0 0 0 0 0 0 6.4794 5.9267 5.1301 H 0 0 0 0 0 0 4.9178 4.2563 1.4883 H 0 0 0 0 0 0 2.3717 6.6056 4.0935 H 0 0 0 0 0 0 2.7398 4.7815 0.8218 H 0 0 0 0 0 0 0.4741 5.6958 -0.1640 H 0 0 0 0 0 0 -0.7625 4.9727 0.8485 H 0 0 0 0 0 0 -0.8689 2.3283 0.9699 H 0 0 0 0 0 0 2.4720 1.8064 -1.7406 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00371016 > 9.96777 > 0.000117213 > 1 > ZINC00371016-244 $$$$ ZINC00371535 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.4472 -0.5506 0.7863 C 0 0 0 0 0 0 0.1727 0.0389 0.8995 C 0 0 0 0 0 0 -0.0088 1.4022 0.6017 C 0 0 0 0 0 0 1.0962 2.1802 0.1686 C 0 0 0 0 0 0 2.3699 1.5895 0.0695 C 0 0 0 0 0 0 2.5548 0.2206 0.3604 C 0 0 0 0 0 0 3.9254 -0.3806 0.2511 C 0 0 0 0 0 0 4.9220 0.2839 0.5235 O 0 0 0 0 0 0 3.9462 -1.6424 -0.2119 N 0 0 0 0 0 0 5.0552 -2.5087 -0.4151 C 0 0 0 0 0 0 4.7909 -3.8911 -0.4912 C 0 0 0 0 0 0 5.8389 -4.8046 -0.7071 C 0 0 0 0 0 0 7.1648 -4.3531 -0.8549 C 0 0 0 0 0 0 7.4467 -2.9663 -0.7842 C 0 0 0 0 0 0 6.3867 -2.0558 -0.5774 C 0 0 0 0 0 0 8.8122 -2.4412 -0.9333 N 0 3 0 0 0 0 8.9700 -1.4911 -1.6931 O 0 0 0 0 0 0 9.7078 -2.9449 -0.2648 O 0 5 0 0 0 0 8.3913 -5.5324 -1.1628 Cl 0 0 0 0 0 0 0.9530 3.5112 -0.1497 O 0 0 0 0 0 0 -0.3927 3.9261 -0.3555 C 0 0 0 0 0 0 -1.2786 3.3748 0.7725 C 0 0 0 0 0 0 -1.2630 1.9518 0.7367 O 0 0 0 0 0 0 1.5641 -1.5915 1.0501 H 0 0 0 0 0 0 -0.6700 -0.5492 1.2322 H 0 0 0 0 0 0 3.2111 2.1927 -0.2427 H 0 0 0 0 0 0 3.0335 -2.0310 -0.3851 H 0 0 0 0 0 0 3.7837 -4.2675 -0.3820 H 0 0 0 0 0 0 5.6266 -5.8623 -0.7672 H 0 0 0 0 0 0 6.6310 -1.0039 -0.5503 H 0 0 0 0 0 0 -0.4278 5.0155 -0.3688 H 0 0 0 0 0 0 -0.7427 3.5791 -1.3288 H 0 0 0 0 0 0 -0.9306 3.7251 1.7453 H 0 0 0 0 0 0 -2.3056 3.7200 0.6528 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00371535 > 19.422 > 0.000149114 > 1 > ZINC00371535-245 $$$$ ZINC00371942 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.4115 3.6169 0.2036 C 0 0 0 0 0 0 -1.1560 2.7831 0.0484 C 0 0 0 0 0 0 -0.3244 2.9589 -1.0762 C 0 0 0 0 0 0 0.8418 2.1831 -1.2254 C 0 0 0 0 0 0 1.1820 1.2153 -0.2507 C 0 0 0 0 0 0 0.3508 1.0481 0.8765 C 0 0 0 0 0 0 -0.8140 1.8247 1.0242 C 0 0 0 0 0 0 0.8211 -0.3247 2.2853 Br 0 0 0 0 0 0 2.3481 0.4105 -0.3175 N 0 0 0 0 0 0 3.0470 0.0126 -1.3928 C 0 0 0 0 0 0 2.8031 0.3548 -2.5479 O 0 0 0 0 0 0 4.2195 -0.9345 -1.1212 C 0 0 0 0 0 0 3.8545 -2.0008 -0.2005 N 0 0 0 0 0 0 3.3026 -3.2342 -0.4919 C 0 0 0 0 0 0 3.1224 -3.8444 0.7127 C 0 0 0 0 0 0 3.5806 -2.9359 1.7001 C 0 0 0 0 0 0 4.0216 -1.8156 1.1364 N 0 0 0 0 0 0 2.5609 -5.1765 0.9425 N 0 3 0 0 0 0 2.2122 -5.8204 -0.0410 O 0 0 0 0 0 0 2.4760 -5.5685 2.1002 O 0 5 0 0 0 0 -2.2734 4.6108 -0.2234 H 0 0 0 0 0 0 -3.2474 3.1376 -0.3066 H 0 0 0 0 0 0 -2.6749 3.7377 1.2549 H 0 0 0 0 0 0 -0.5742 3.6909 -1.8312 H 0 0 0 0 0 0 1.4661 2.3487 -2.0910 H 0 0 0 0 0 0 -1.4410 1.6768 1.8910 H 0 0 0 0 0 0 2.6269 -0.0297 0.5533 H 0 0 0 0 0 0 4.5593 -1.3773 -2.0582 H 0 0 0 0 0 0 5.0566 -0.3690 -0.7100 H 0 0 0 0 0 0 3.0838 -3.5659 -1.4967 H 0 0 0 0 0 0 3.6020 -3.0474 2.7749 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00371942 > 0.495774 > 0.000150529 > 1 > ZINC00371942-246 $$$$ ZINC00380118 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.4983 1.5695 -5.3007 C 0 0 0 0 0 0 -1.8743 2.7831 -5.6492 C 0 0 0 0 0 0 -1.0270 3.4258 -4.7263 C 0 0 0 0 0 0 -0.8084 2.8576 -3.4575 C 0 0 0 0 0 0 -1.4363 1.6483 -3.0966 C 0 0 0 0 0 0 -2.2800 0.9993 -4.0307 C 0 0 0 0 0 0 -1.1417 1.1524 -1.8000 N 0 0 0 0 0 0 -1.7759 0.2187 -1.0726 C 0 0 0 0 0 0 -2.7688 -0.4041 -1.4416 O 0 0 0 0 0 0 -1.2036 -0.0472 0.3205 C 0 0 0 0 0 0 -1.2433 1.1470 1.1490 N 0 0 0 0 0 0 -2.3012 1.6399 1.8899 C 0 0 0 0 0 0 -1.8494 2.7815 2.4813 C 0 0 0 0 0 0 -0.4968 2.9323 2.0531 C 0 0 0 0 0 0 -0.1416 1.9342 1.2401 N 0 0 0 0 0 0 0.4044 4.0391 2.4436 N 0 3 0 0 0 0 1.5437 4.0360 1.9857 O 0 0 0 0 0 0 -0.0154 4.9056 3.2018 O 0 5 0 0 0 0 -2.9448 3.9654 3.7031 Br 0 0 0 0 0 0 0.0092 3.4765 -2.5716 F 0 0 0 0 0 0 -3.1451 1.0711 -6.0088 H 0 0 0 0 0 0 -2.0426 3.2186 -6.6238 H 0 0 0 0 0 0 -0.5419 4.3546 -4.9872 H 0 0 0 0 0 0 -2.7647 0.0627 -3.7994 H 0 0 0 0 0 0 -0.3887 1.6373 -1.3272 H 0 0 0 0 0 0 -1.7762 -0.8361 0.8101 H 0 0 0 0 0 0 -0.1758 -0.4033 0.2359 H 0 0 0 0 0 0 -3.2635 1.1495 1.9308 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00380118 > 36.0897 > 8.12726e-05 > 1 > ZINC00380118-247 $$$$ ZINC00383376 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 2.0462 5.9982 -0.2723 C 0 0 0 0 0 0 2.5943 4.2806 -0.0733 S 0 0 0 0 0 0 0.9897 3.3954 -0.0166 C 0 0 0 0 0 0 -0.1702 3.9911 -0.0928 N 0 0 0 0 0 0 -1.2509 3.1413 -0.0196 C 0 0 0 0 0 0 -1.2335 1.7826 0.1245 C 0 0 0 0 0 0 -2.5246 1.1833 0.1705 C 0 0 0 0 0 0 -3.5358 2.1072 0.0608 C 0 0 0 0 0 0 -2.8889 3.7296 -0.1061 S 0 0 0 0 0 0 -4.9823 1.8829 0.0553 C 0 0 0 0 0 0 -5.5012 0.6152 -0.2934 C 0 0 0 0 0 0 -6.8896 0.3766 -0.2969 C 0 0 0 0 0 0 -7.7818 1.4063 0.0536 C 0 0 0 0 0 0 -7.2808 2.6724 0.4079 C 0 0 0 0 0 0 -5.8917 2.9068 0.4094 C 0 0 0 0 0 0 0.0911 1.1265 0.2124 C 0 0 0 0 0 0 0.2168 -0.0938 0.3526 O 0 0 0 0 0 0 1.1439 1.9814 0.1283 N 0 0 0 0 0 0 2.4214 1.4044 0.1936 N 0 0 0 0 0 0 1.4251 6.3010 0.5711 H 0 0 0 0 0 0 2.9066 6.6645 -0.3258 H 0 0 0 0 0 0 1.4650 6.1090 -1.1881 H 0 0 0 0 0 0 -2.6513 0.1166 0.2849 H 0 0 0 0 0 0 -4.8330 -0.1863 -0.5708 H 0 0 0 0 0 0 -7.2686 -0.5975 -0.5699 H 0 0 0 0 0 0 -8.8472 1.2253 0.0518 H 0 0 0 0 0 0 -7.9612 3.4657 0.6812 H 0 0 0 0 0 0 -5.5321 3.8842 0.6941 H 0 0 0 0 0 0 2.8559 1.6652 1.0758 H 0 0 0 0 0 0 2.2935 0.3915 0.1927 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 18 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00383376 > 16.6165 > 0.000119618 > 1 > ZINC00383376-248 $$$$ ZINC00405161 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.4297 6.3350 1.2701 C 0 0 0 0 0 0 -2.5473 5.6719 -0.1096 C 0 0 0 0 0 0 -2.5540 4.1447 -0.0248 C 0 0 0 0 0 0 -3.6580 3.3990 0.2135 C 0 0 0 0 0 0 -3.5528 2.0213 0.2434 N 0 0 0 0 0 0 -4.4510 1.5750 0.4278 H 0 0 0 0 0 0 -2.4315 1.3022 0.0479 C 0 0 0 0 0 0 -2.5298 -0.3677 0.1173 S 0 0 0 0 0 0 -1.3031 2.0659 -0.1923 N 0 0 0 0 0 0 -1.2815 3.4411 -0.2425 C 0 0 0 0 0 0 -0.2273 4.0535 -0.4579 O 0 0 0 0 0 0 -0.0472 1.4105 -0.4024 C 0 0 0 0 0 0 0.7973 1.1282 0.6960 C 0 0 0 0 0 0 2.0358 0.4903 0.4903 C 0 0 0 0 0 0 2.4377 0.1353 -0.8123 C 0 0 0 0 0 0 1.6028 0.4186 -1.9106 C 0 0 0 0 0 0 0.3635 1.0558 -1.7084 C 0 0 0 0 0 0 2.1028 -0.0160 -3.5040 Cl 0 0 0 0 0 0 -5.1408 3.8091 0.4827 C 0 0 0 0 0 0 -5.4165 5.0237 0.5186 O 0 0 0 0 0 0 -2.4415 7.4207 1.1803 H 0 0 0 0 0 0 -3.2664 6.0487 1.9091 H 0 0 0 0 0 0 -1.5061 6.0457 1.7712 H 0 0 0 0 0 0 -1.7389 6.0165 -0.7549 H 0 0 0 0 0 0 -3.4571 6.0107 -0.6040 H 0 0 0 0 0 0 0.4909 1.3998 1.6962 H 0 0 0 0 0 0 2.6756 0.2740 1.3328 H 0 0 0 0 0 0 3.3867 -0.3541 -0.9721 H 0 0 0 0 0 0 -0.2728 1.2707 -2.5541 H 0 0 0 0 0 0 -5.9247 2.8444 0.6470 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 10 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC00405161 > -4.27727 > 7.43178e-05 > 1 > ZINC00405161-249 $$$$ ZINC00406754 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.3953 1.5869 -0.7613 C 0 0 0 0 0 0 0.3655 0.1812 -0.6630 C 0 0 0 0 0 0 1.4558 -0.5089 -0.1022 C 0 0 0 0 0 0 2.5786 0.2058 0.3549 C 0 0 0 0 0 0 2.6105 1.6119 0.2584 C 0 0 0 0 0 0 1.5103 2.3146 -0.2892 C 0 0 0 0 0 0 1.5314 3.8102 -0.4180 C 0 0 0 0 0 0 0.9698 4.3781 -1.3514 O 0 0 0 0 0 0 2.1436 4.4634 0.5745 N 0 0 0 0 0 0 2.3131 5.9106 0.6376 C 0 0 0 0 0 0 3.6707 6.2542 0.2594 N 0 0 0 0 0 0 4.2210 6.3613 -1.0041 C 0 0 0 0 0 0 3.7630 6.2148 -2.3259 C 0 0 0 0 0 0 4.6740 6.4136 -3.3821 C 0 0 0 0 0 0 6.0159 6.7533 -3.1054 C 0 0 0 0 0 0 6.4577 6.8961 -1.7726 C 0 0 0 0 0 0 5.5589 6.6996 -0.7013 C 0 0 0 0 0 0 5.7300 6.7726 0.6711 N 0 0 0 0 0 0 4.5906 6.5043 1.2335 N 0 0 0 0 0 0 7.1227 6.9943 -4.4061 Cl 0 0 0 0 0 0 1.4278 -1.8584 -0.0072 F 0 0 0 0 0 0 -0.4420 2.1105 -1.2019 H 0 0 0 0 0 0 -0.4905 -0.3714 -1.0211 H 0 0 0 0 0 0 3.4173 -0.3318 0.7723 H 0 0 0 0 0 0 3.4920 2.1387 0.5937 H 0 0 0 0 0 0 2.5394 3.9105 1.3175 H 0 0 0 0 0 0 1.6200 6.4398 -0.0194 H 0 0 0 0 0 0 2.1166 6.2582 1.6527 H 0 0 0 0 0 0 2.7346 5.9527 -2.5304 H 0 0 0 0 0 0 4.3464 6.3053 -4.4061 H 0 0 0 0 0 0 7.4855 7.1553 -1.5682 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 M END > ZINC00406754 > -6.87486 > 0.000117319 > 1 > ZINC00406754-250 $$$$ ZINC00407734 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 6.4867 10.4231 -0.0036 C 0 0 0 0 0 0 6.6385 8.9181 -0.0262 C 0 0 0 0 0 0 7.7669 8.1716 -0.0617 C 0 0 0 0 0 0 7.4103 6.7219 -0.0718 C 0 0 0 0 0 0 8.1888 5.7706 -0.1018 O 0 0 0 0 0 0 5.9611 6.7432 -0.0380 C 0 0 0 0 0 0 5.5572 8.0177 -0.0126 C 0 0 0 0 0 0 4.1828 8.0388 0.0195 N 0 0 0 0 0 0 3.5643 8.8356 0.0438 H 0 0 0 0 0 0 3.8240 6.7363 0.0113 C 0 0 0 0 0 0 4.8653 5.8821 -0.0236 N 0 0 0 0 0 0 2.1373 6.2654 0.0443 S 0 0 0 0 0 0 2.3788 4.4588 0.0159 C 0 0 0 0 0 0 1.0719 3.6595 0.0360 C 0 0 0 0 0 0 -0.0137 4.2414 0.0684 O 0 0 0 0 0 0 1.1846 2.1694 0.0145 C 0 0 0 0 0 0 0.0033 1.3903 0.0320 C 0 0 0 0 0 0 0.0690 -0.0173 0.0126 C 0 0 0 0 0 0 1.3172 -0.6637 -0.0244 C 0 0 0 0 0 0 2.4995 0.0982 -0.0421 C 0 0 0 0 0 0 2.4371 1.5064 -0.0228 C 0 0 0 0 0 0 1.3814 -2.0152 -0.0430 F 0 0 0 0 0 0 5.9609 10.7390 0.8979 H 0 0 0 0 0 0 7.4615 10.9116 -0.0200 H 0 0 0 0 0 0 5.9200 10.7614 -0.8716 H 0 0 0 0 0 0 8.7852 8.5273 -0.0807 H 0 0 0 0 0 0 2.9801 4.1732 0.8788 H 0 0 0 0 0 0 2.9395 4.1954 -0.8808 H 0 0 0 0 0 0 -0.9649 1.8718 0.0604 H 0 0 0 0 0 0 -0.8373 -0.6046 0.0261 H 0 0 0 0 0 0 3.4553 -0.4041 -0.0705 H 0 0 0 0 0 0 3.3676 2.0549 -0.0374 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00407734 > 43.0984 > 5.09043e-05 > 1 > ZINC00407734-251 $$$$ ZINC00421559 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.7301 7.9246 0.1174 C 0 0 0 0 0 0 -5.0871 6.9528 -0.8549 O 0 0 0 0 0 0 -4.7387 5.6412 -0.6222 C 0 0 0 0 0 0 -5.1272 4.6981 -1.5945 C 0 0 0 0 0 0 -4.8126 3.3343 -1.4444 C 0 0 0 0 0 0 -4.1005 2.8975 -0.3089 C 0 0 0 0 0 0 -3.7078 3.8314 0.6717 C 0 0 0 0 0 0 -4.0236 5.1951 0.5174 C 0 0 0 0 0 0 -3.7650 1.5340 -0.1613 N 0 0 0 0 0 0 -2.5325 0.9897 -0.1458 C 0 0 0 0 0 0 -2.6112 -0.3310 0.0725 N 0 0 0 0 0 0 -3.9604 -0.6394 0.1947 N 0 0 0 0 0 0 -4.6111 0.5155 0.0538 C 0 0 0 0 0 0 -6.4113 0.6814 0.1646 S 0 0 0 0 0 0 -1.2599 1.6916 -0.3197 C 0 0 0 0 0 0 -1.0929 2.6655 -1.3299 C 0 0 0 0 0 0 0.1346 3.3421 -1.4732 C 0 0 0 0 0 0 1.2060 3.0454 -0.6079 C 0 0 0 0 0 0 1.0496 2.0710 0.3952 C 0 0 0 0 0 0 -0.1781 1.3951 0.5372 C 0 0 0 0 0 0 2.3977 3.6938 -0.7341 O 0 0 0 0 0 0 -5.0834 8.9036 -0.2061 H 0 0 0 0 0 0 -5.1906 7.7109 1.0829 H 0 0 0 0 0 0 -3.6479 7.9886 0.2384 H 0 0 0 0 0 0 -5.6742 5.0286 -2.4655 H 0 0 0 0 0 0 -5.1197 2.6286 -2.2029 H 0 0 0 0 0 0 -3.1590 3.5066 1.5442 H 0 0 0 0 0 0 -3.7041 5.8793 1.2882 H 0 0 0 0 0 0 -6.6223 -0.6142 0.4130 H 0 0 0 0 0 0 -1.9057 2.8949 -2.0028 H 0 0 0 0 0 0 0.2414 4.0844 -2.2504 H 0 0 0 0 0 0 1.8730 1.8392 1.0554 H 0 0 0 0 0 0 -0.2918 0.6447 1.3068 H 0 0 0 0 0 0 2.4285 4.3047 -1.4537 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00421559 > 18.596 > 6.27557e-05 > 1 > ZINC00421559-252 $$$$ ZINC00422506 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -0.8987 1.6902 -3.5544 C 0 0 0 0 0 0 -0.3264 1.2986 -2.3189 O 0 0 0 0 0 0 -0.9060 1.6980 -1.1798 C 0 0 0 0 0 0 -1.9196 2.3942 -1.1088 O 0 0 0 0 0 0 -0.1613 1.1881 0.0497 C 0 0 0 0 0 0 -0.9303 1.7186 1.6130 S 0 0 0 0 0 0 0.1521 0.9767 2.8073 C 0 0 0 0 0 0 -0.1888 1.2127 4.0792 N 0 0 0 0 0 0 0.6921 0.6087 4.9247 C 0 0 0 0 0 0 1.8088 -0.1592 4.4984 C 0 0 0 0 0 0 2.4708 -0.6123 5.6951 C 0 0 0 0 0 0 3.6137 -1.3972 5.9734 C 0 0 0 0 0 0 4.0041 -1.6635 7.2990 C 0 0 0 0 0 0 3.2562 -1.1482 8.3733 C 0 0 0 0 0 0 2.1141 -0.3639 8.1256 C 0 0 0 0 0 0 1.7224 -0.0966 6.7988 C 0 0 0 0 0 0 0.6462 0.6421 6.3109 N 0 0 0 0 0 0 -0.0542 1.1241 6.8543 H 0 0 0 0 0 0 5.1013 -2.4170 7.5418 F 0 0 0 0 0 0 2.0443 -0.3228 3.1894 N 0 0 0 0 0 0 1.1894 0.2633 2.3320 N 0 0 0 0 0 0 -1.9197 1.3168 -3.6454 H 0 0 0 0 0 0 -0.9169 2.7769 -3.6472 H 0 0 0 0 0 0 -0.3132 1.2870 -4.3805 H 0 0 0 0 0 0 -0.1289 0.0992 0.0161 H 0 0 0 0 0 0 0.8667 1.5484 0.0141 H 0 0 0 0 0 0 4.1957 -1.7982 5.1568 H 0 0 0 0 0 0 3.5641 -1.3583 9.3871 H 0 0 0 0 0 0 1.5447 0.0285 8.9557 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 21 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 20 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 20 21 1 0 0 0 M END > ZINC00422506 > -8.563 > 0.000128098 > 1 > ZINC00422506-253 $$$$ ZINC00424670 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.5299 2.6144 2.4828 C 0 0 0 0 0 0 -0.7745 1.6976 1.2630 C 0 0 0 0 0 0 -0.5724 2.4270 -0.0843 C 0 0 0 0 0 0 -2.0760 0.9465 1.3394 N 0 0 0 0 0 0 -3.2347 1.6977 1.3037 C 0 0 0 0 0 0 -3.2865 2.9258 1.2149 O 0 0 0 0 0 0 -4.4871 0.9374 1.3799 C 0 0 0 0 0 0 -4.5137 -0.4073 1.4786 C 0 0 0 0 0 0 -5.8367 -0.9679 1.5414 C 0 0 0 0 0 0 -6.3000 -2.2950 1.6459 C 0 0 0 0 0 0 -7.6787 -2.6080 1.6916 C 0 0 0 0 0 0 -8.6204 -1.5556 1.6303 C 0 0 0 0 0 0 -8.1962 -0.2183 1.5256 C 0 0 0 0 0 0 -6.8221 0.0739 1.4816 C 0 0 0 0 0 0 -6.0621 1.6713 1.3524 S 0 0 0 0 0 0 -8.1243 -4.0143 1.8016 N 0 3 0 0 0 0 -9.3294 -4.2390 1.8380 O 0 0 0 0 0 0 -7.2631 -4.8870 1.8511 O 0 5 0 0 0 0 -3.2795 -1.0757 1.5070 N 0 0 0 0 0 0 -3.2669 -2.0840 1.5804 H 0 0 0 0 0 0 -2.0678 -0.4518 1.4414 C 0 0 0 0 0 0 -0.7650 -1.4931 1.4959 S 0 0 0 0 0 0 -1.2018 3.4721 2.5122 H 0 0 0 0 0 0 0.4854 3.0124 2.4668 H 0 0 0 0 0 0 -0.6449 2.0658 3.4182 H 0 0 0 0 0 0 0.0836 1.0328 1.2974 H 0 0 0 0 0 0 -0.7167 1.7486 -0.9258 H 0 0 0 0 0 0 -1.2469 3.2729 -0.2158 H 0 0 0 0 0 0 0.4420 2.8206 -0.1597 H 0 0 0 0 0 0 -5.5816 -3.0989 1.6928 H 0 0 0 0 0 0 -9.6783 -1.7821 1.6643 H 0 0 0 0 0 0 -8.9187 0.5845 1.4790 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 3 29 1 0 0 0 4 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 15 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00424670 > 29.0369 > 9.31739e-05 > 1 > ZINC00424670-254 $$$$ ZINC00424679 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -1.3907 -1.8613 -0.9734 C 0 0 0 0 0 0 -2.5511 -2.6591 -0.9912 C 0 0 0 0 0 0 -3.5833 -2.4253 -0.0645 C 0 0 0 0 0 0 -3.4543 -1.3930 0.8824 C 0 0 0 0 0 0 -2.2947 -0.5942 0.9040 C 0 0 0 0 0 0 -1.2494 -0.8186 -0.0252 C 0 0 0 0 0 0 -0.0700 -0.0067 -0.0061 N 0 0 0 0 0 0 1.1867 -0.4875 -0.0205 C 0 0 0 0 0 0 1.5227 -1.6707 -0.0869 O 0 0 0 0 0 0 2.2133 0.6375 0.0095 C 0 0 2 0 0 0 2.8583 0.5927 -0.8681 H 0 0 0 0 0 0 2.9995 0.7339 1.3339 C 0 0 1 0 0 0 3.4115 -0.1961 1.7284 H 0 0 0 0 0 0 3.9756 1.8831 1.2338 C 0 0 0 0 0 0 3.2373 2.9900 1.2672 C 0 0 0 0 0 0 1.8018 2.5294 1.4158 C 0 0 1 0 0 0 1.3482 1.9013 0.0723 C 0 0 2 0 0 0 1.4961 2.5682 -0.7771 H 0 0 0 0 0 0 -0.0695 1.3370 0.0667 C 0 0 0 0 0 0 -1.0576 2.0734 0.0866 O 0 0 0 0 0 0 1.9707 1.3113 2.1370 O 0 0 0 0 0 0 0.8350 3.5250 2.0985 C 0 0 0 0 0 0 1.4843 4.2577 3.1203 O 0 0 0 0 0 0 -5.0041 -3.4025 -0.0891 Cl 0 0 0 0 0 0 -0.6100 -2.0631 -1.6931 H 0 0 0 0 0 0 -2.6500 -3.4540 -1.7155 H 0 0 0 0 0 0 -4.2475 -1.2145 1.5932 H 0 0 0 0 0 0 -2.2189 0.1922 1.6414 H 0 0 0 0 0 0 5.0483 1.7901 1.1459 H 0 0 0 0 0 0 3.5587 4.0211 1.2357 H 0 0 0 0 0 0 0.4535 4.2374 1.3655 H 0 0 0 0 0 0 -0.0271 3.0017 2.5146 H 0 0 0 0 0 0 0.8330 4.7170 3.6283 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00424679 > 10_S_8_12_17_11 > 12_R_21_10_14_13 > 16_S_21_22_17_15 > 17_R_19_16_10_18 > 55.0717 > 9.93991e-05 > 1 > 10_S_8_12_17_11 > 12_R_21_10_14_13 > 16_S_21_22_17_15 > 17_R_19_16_10_18 > 10_S_8_12_17_11 > 12_R_21_10_14_13 > 16_S_21_22_17_15 > 17_R_19_16_10_18 > ZINC00424679-255 $$$$ ZINC00433119 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.2863 1.6779 0.0516 C 0 0 0 0 0 0 -0.5969 1.7258 1.2573 C 0 0 0 0 0 0 -1.9302 1.4030 1.3227 C 0 0 0 0 0 0 -2.5774 1.6025 2.9296 S 0 0 0 0 0 0 -0.9788 2.1266 3.4560 C 0 0 0 0 0 0 -0.0657 2.1364 2.4836 N 0 0 0 0 0 0 -0.5779 2.5200 4.7470 N 0 0 0 0 0 0 -1.3210 2.5718 5.8615 C 0 0 0 0 0 0 -2.5085 2.2656 5.9324 O 0 0 0 0 0 0 -0.5696 3.0338 7.0786 C 0 0 0 0 0 0 0.6394 2.3893 7.4279 C 0 0 0 0 0 0 1.3535 2.7767 8.5784 C 0 0 0 0 0 0 0.8725 3.8157 9.4064 C 0 0 0 0 0 0 -0.3355 4.4581 9.0561 C 0 0 0 0 0 0 -1.0563 4.0781 7.9073 C 0 0 0 0 0 0 -2.5022 4.9542 7.5399 Cl 0 0 0 0 0 0 1.6176 4.2243 10.6135 N 0 3 0 0 0 0 2.6637 3.6382 10.8719 O 0 0 0 0 0 0 1.1580 5.1324 11.2978 O 0 5 0 0 0 0 1.1198 0.9918 0.2029 H 0 0 0 0 0 0 0.7033 2.6609 -0.1683 H 0 0 0 0 0 0 -0.2582 1.3456 -0.8322 H 0 0 0 0 0 0 -2.5754 1.0610 0.5275 H 0 0 0 0 0 0 0.3812 2.8103 4.8248 H 0 0 0 0 0 0 1.0176 1.5761 6.8238 H 0 0 0 0 0 0 2.2730 2.2667 8.8312 H 0 0 0 0 0 0 -0.7185 5.2585 9.6730 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00433119 > -8.91169 > 0.000159384 > 1 > ZINC00433119-256 $$$$ ZINC00433127 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 6.1995 7.4929 -0.5510 C 0 0 0 0 0 0 6.1592 6.0579 -0.1322 C 0 0 0 0 0 0 7.1914 5.3158 0.3876 C 0 0 0 0 0 0 6.7111 3.6769 0.7402 S 0 0 0 0 0 0 5.0973 4.0752 0.1537 C 0 0 0 0 0 0 4.9679 5.3373 -0.2584 N 0 0 0 0 0 0 3.9699 3.2349 0.0839 N 0 0 0 0 0 0 3.8756 1.9499 0.4505 C 0 0 0 0 0 0 4.8130 1.2531 0.8312 O 0 0 0 0 0 0 2.5119 1.3434 0.2772 C 0 0 0 0 0 0 1.3380 2.0914 0.5211 C 0 0 0 0 0 0 0.0735 1.4917 0.3668 C 0 0 0 0 0 0 -0.0402 0.1399 -0.0159 C 0 0 0 0 0 0 1.1299 -0.6305 -0.2354 C 0 0 0 0 0 0 2.3937 -0.0150 -0.0897 C 0 0 0 0 0 0 1.0717 -2.0511 -0.6184 N 0 3 0 0 0 0 1.8188 -2.4214 -1.5184 O 0 0 0 0 0 0 0.3256 -2.7973 0.0056 O 0 5 0 0 0 0 -1.6298 -0.5062 -0.2314 Cl 0 0 0 0 0 0 5.9395 7.6015 -1.6040 H 0 0 0 0 0 0 5.4938 8.0900 0.0269 H 0 0 0 0 0 0 7.1902 7.9248 -0.4098 H 0 0 0 0 0 0 8.2058 5.6279 0.5857 H 0 0 0 0 0 0 3.1389 3.6663 -0.2807 H 0 0 0 0 0 0 1.3924 3.1240 0.8365 H 0 0 0 0 0 0 -0.8217 2.0709 0.5430 H 0 0 0 0 0 0 3.2865 -0.6028 -0.2576 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00433127 > -6.16077 > 0.000154042 > 1 > ZINC00433127-257 $$$$ ZINC00433891 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.1115 -2.5977 -1.3598 C 0 0 0 0 0 0 -4.3837 -3.1863 -1.5474 C 0 0 0 0 0 0 -4.7524 -4.2354 -0.6917 C 0 0 0 0 0 0 -3.9088 -4.6913 0.2991 C 0 0 0 0 0 0 -2.6411 -4.1259 0.5060 C 0 0 0 0 0 0 -2.2411 -3.0523 -0.3279 C 0 0 0 0 0 0 -0.8855 -2.4383 -0.1350 C 0 0 0 0 0 0 0.0612 -3.1217 0.2481 O 0 0 0 0 0 0 -0.8439 -1.1086 -0.3266 N 0 0 0 0 0 0 0.2650 -0.2217 -0.2447 C 0 0 0 0 0 0 1.6125 -0.6451 -0.3187 C 0 0 0 0 0 0 2.6553 0.2956 -0.2369 C 0 0 0 0 0 0 2.3766 1.6686 -0.0946 C 0 0 0 0 0 0 1.0301 2.1099 -0.0460 C 0 0 0 0 0 0 -0.0102 1.1554 -0.1170 C 0 0 0 0 0 0 0.6735 3.5320 0.0824 N 0 3 0 0 0 0 -0.2447 3.8128 0.8465 O 0 0 0 0 0 0 1.2546 4.3504 -0.6206 O 0 5 0 0 0 0 3.7153 2.7540 0.0480 Cl 0 0 0 0 0 0 -4.5039 -5.7094 0.9697 O 0 0 0 0 0 0 -5.7583 -5.8875 0.3633 C 0 0 0 0 0 0 -5.9039 -4.9526 -0.6753 O 0 0 0 0 0 0 -2.8060 -1.8055 -2.0278 H 0 0 0 0 0 0 -5.0512 -2.8508 -2.3274 H 0 0 0 0 0 0 -1.9907 -4.5026 1.2829 H 0 0 0 0 0 0 -1.7442 -0.6934 -0.5047 H 0 0 0 0 0 0 1.8744 -1.6868 -0.4369 H 0 0 0 0 0 0 3.6814 -0.0404 -0.2780 H 0 0 0 0 0 0 -1.0320 1.5038 -0.0686 H 0 0 0 0 0 0 -6.5465 -5.7404 1.1026 H 0 0 0 0 0 0 -5.8278 -6.8980 -0.0415 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00433891 > 24.2572 > 0.000106522 > 1 > ZINC00433891-258 $$$$ ZINC00434575 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.2012 -0.1151 -0.7646 C 0 0 0 0 0 0 0.1038 1.3628 -0.5619 C 0 0 0 0 0 0 1.2387 1.7764 -0.7824 O 0 0 0 0 0 0 -0.9290 2.1237 -0.1606 N 0 0 0 0 0 0 -0.9642 3.5181 0.1154 C 0 0 0 0 0 0 0.1857 4.2898 0.4082 C 0 0 0 0 0 0 0.0697 5.6651 0.6898 C 0 0 0 0 0 0 -1.1962 6.2954 0.6814 C 0 0 0 0 0 0 -2.3439 5.5178 0.4182 C 0 0 0 0 0 0 -2.2289 4.1426 0.1368 C 0 0 0 0 0 0 -1.3406 7.7585 0.9910 C 0 0 0 0 0 0 -2.3528 8.1794 1.5469 O 0 0 0 0 0 0 -0.3363 8.5256 0.5406 N 0 0 0 0 0 0 -0.1254 9.9245 0.6602 C 0 0 0 0 0 0 -0.9427 10.8054 1.4112 C 0 0 0 0 0 0 -0.6355 12.1796 1.4635 C 0 0 0 0 0 0 0.4837 12.6820 0.7744 C 0 0 0 0 0 0 1.3011 11.8107 0.0323 C 0 0 0 0 0 0 0.9966 10.4383 -0.0215 C 0 0 0 0 0 0 1.7872 9.5973 -0.7321 F 0 0 0 0 0 0 0.7747 14.0024 0.8281 F 0 0 0 0 0 0 -0.5731 -0.5608 0.1579 H 0 0 0 0 0 0 -0.9459 -0.2488 -1.5490 H 0 0 0 0 0 0 0.7017 -0.6509 -1.0596 H 0 0 0 0 0 0 -1.8125 1.6460 -0.0896 H 0 0 0 0 0 0 1.1693 3.8444 0.4356 H 0 0 0 0 0 0 0.9654 6.2212 0.9259 H 0 0 0 0 0 0 -3.3207 5.9817 0.4313 H 0 0 0 0 0 0 -3.1258 3.5757 -0.0664 H 0 0 0 0 0 0 0.3751 8.0354 0.0189 H 0 0 0 0 0 0 -1.8063 10.4579 1.9573 H 0 0 0 0 0 0 -1.2588 12.8523 2.0344 H 0 0 0 0 0 0 2.1614 12.1950 -0.4942 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 M END > ZINC00434575 > -11.1261 > 0.000111531 > 1 > ZINC00434575-259 $$$$ ZINC00436497 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.3592 9.6506 0.4492 C 0 0 0 0 0 0 2.3446 8.1863 0.4332 N 0 0 0 0 0 0 1.0972 7.5409 0.3307 C 0 0 0 0 0 0 0.9796 6.1982 0.3091 C 0 0 0 0 0 0 2.2109 5.4206 0.3925 C 0 0 0 0 0 0 3.4058 6.0395 0.4926 C 0 0 0 0 0 0 3.5208 7.4997 0.5206 C 0 0 0 0 0 0 4.6066 8.0702 0.6165 O 0 0 0 0 0 0 -0.3553 5.5980 0.2055 C 0 0 0 0 0 0 -1.3993 6.2419 0.1052 O 0 0 0 0 0 0 -0.3428 4.2560 0.2402 N 0 0 0 0 0 0 -1.4456 3.4670 0.1558 N 0 0 0 0 0 0 -1.3311 2.1882 0.2737 C 0 0 0 0 0 0 -0.0997 1.4572 0.6298 C 0 0 0 0 0 0 0.2763 0.3302 -0.1324 C 0 0 0 0 0 0 1.4460 -0.3881 0.1876 C 0 0 0 0 0 0 2.2415 0.0090 1.2785 C 0 0 0 0 0 0 1.8653 1.1213 2.0541 C 0 0 0 0 0 0 0.6964 1.8404 1.7349 C 0 0 0 0 0 0 3.9178 -1.0180 1.7337 Br 0 0 0 0 0 0 2.9596 10.0325 -0.3778 H 0 0 0 0 0 0 1.3641 10.0869 0.3625 H 0 0 0 0 0 0 2.7999 10.0144 1.3785 H 0 0 0 0 0 0 0.2440 8.2035 0.2735 H 0 0 0 0 0 0 2.2050 4.3419 0.3701 H 0 0 0 0 0 0 4.3119 5.4554 0.5503 H 0 0 0 0 0 0 0.5351 3.7722 0.3262 H 0 0 0 0 0 0 -2.2210 1.5859 0.0856 H 0 0 0 0 0 0 -0.3260 0.0153 -0.9732 H 0 0 0 0 0 0 1.7360 -1.2461 -0.4015 H 0 0 0 0 0 0 2.4718 1.4137 2.8991 H 0 0 0 0 0 0 0.4044 2.6785 2.3530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00436497 > 35.4029 > 8.77438e-05 > 1 > ZINC00436497-260 $$$$ ZINC00436593 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.9284 -2.8096 -1.1725 C 0 0 0 0 0 0 2.5582 -3.1614 -0.5854 C 0 0 0 0 0 0 1.7596 -2.1634 0.0524 C 0 0 0 0 0 0 0.4774 -2.5046 0.5419 C 0 0 0 0 0 0 -0.0246 -3.8080 0.4019 C 0 0 0 0 0 0 0.7649 -4.7930 -0.2116 C 0 0 0 0 0 0 2.0578 -4.4935 -0.6922 C 0 0 0 0 0 0 2.8400 -5.5943 -1.2902 N 0 3 0 0 0 0 2.2600 -6.3356 -2.0771 O 0 0 0 0 0 0 4.0089 -5.7372 -0.9474 O 0 5 0 0 0 0 2.2487 -0.7540 0.2627 C 0 0 0 0 0 0 3.3742 -0.5437 0.7091 O 0 0 0 0 0 0 1.3682 0.1817 -0.1312 N 0 0 0 0 0 0 1.4550 1.5923 -0.0559 C 0 0 0 0 0 0 0.4326 2.2946 -0.7301 C 0 0 0 0 0 0 0.4261 3.7024 -0.7059 C 0 0 0 0 0 0 1.4380 4.3745 -0.0037 C 0 0 0 0 0 0 2.4147 3.6025 0.6465 C 0 0 0 0 0 0 2.4162 2.2544 0.6229 N 0 0 0 0 0 0 1.4813 6.3923 0.0680 Br 0 0 0 0 0 0 4.7027 -2.9286 -0.4135 H 0 0 0 0 0 0 4.1862 -3.4376 -2.0247 H 0 0 0 0 0 0 3.9729 -1.7860 -1.5431 H 0 0 0 0 0 0 -0.1273 -1.7679 1.0527 H 0 0 0 0 0 0 -1.0047 -4.0591 0.7823 H 0 0 0 0 0 0 0.3857 -5.8011 -0.3029 H 0 0 0 0 0 0 0.5328 -0.1882 -0.5487 H 0 0 0 0 0 0 -0.3443 1.7762 -1.2721 H 0 0 0 0 0 0 -0.3439 4.2599 -1.2183 H 0 0 0 0 0 0 3.2112 4.0762 1.2011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00436593 > 8.12419 > 0.000128706 > 1 > ZINC00436593-261 $$$$ ZINC00436893 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -5.1263 4.0933 -0.3257 C 0 0 0 0 0 0 -5.6523 2.6711 -0.2123 C 0 0 0 0 0 0 -7.0368 2.4397 -0.3602 C 0 0 0 0 0 0 -7.5569 1.1371 -0.2618 C 0 0 0 0 0 0 -6.6942 0.0555 -0.0180 C 0 0 0 0 0 0 -5.3119 0.2747 0.1307 C 0 0 0 0 0 0 -4.7774 1.5845 0.0428 C 0 0 0 0 0 0 -3.3894 1.8684 0.1707 N 0 0 0 0 0 0 -2.3830 1.1100 0.6348 C 0 0 0 0 0 0 -2.4902 -0.0406 1.0524 O 0 0 0 0 0 0 -1.0666 1.7763 0.6243 C 0 0 0 0 0 0 0.1668 1.3142 1.0064 C 0 0 0 0 0 0 1.0928 2.3747 0.7875 C 0 0 0 0 0 0 0.3433 3.4024 0.2877 C 0 0 0 0 0 0 -0.9721 3.0666 0.1780 O 0 0 0 0 0 0 0.8451 4.6920 -0.0858 N 0 3 0 0 0 0 2.0459 4.9098 0.0415 O 0 0 0 0 0 0 0.0399 5.5119 -0.5142 O 0 5 0 0 0 0 -9.5393 0.8225 -0.4764 Br 0 0 0 0 0 0 -4.4332 4.1806 -1.1630 H 0 0 0 0 0 0 -5.9359 4.8053 -0.4898 H 0 0 0 0 0 0 -4.6098 4.3856 0.5892 H 0 0 0 0 0 0 -7.7144 3.2588 -0.5510 H 0 0 0 0 0 0 -7.0945 -0.9450 0.0524 H 0 0 0 0 0 0 -4.6842 -0.5857 0.3051 H 0 0 0 0 0 0 -3.1057 2.8006 -0.0863 H 0 0 0 0 0 0 0.3642 0.3253 1.3967 H 0 0 0 0 0 0 2.1582 2.3913 0.9683 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00436893 > 15.1122 > 7.95497e-05 > 1 > ZINC00436893-262 $$$$ ZINC00436987 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.3957 1.4304 -1.2170 C 0 0 0 0 0 0 -0.0295 1.0790 -0.6601 C 0 0 0 0 0 0 1.0215 2.0189 -0.7219 C 0 0 0 0 0 0 2.3010 1.7037 -0.2011 C 0 0 0 0 0 0 2.5140 0.4298 0.3674 C 0 0 0 0 0 0 1.4666 -0.5084 0.4295 C 0 0 0 0 0 0 0.1961 -0.1871 -0.0807 C 0 0 0 0 0 0 -1.2874 -1.5556 0.0225 Br 0 0 0 0 0 0 3.4126 2.5894 -0.2356 N 0 0 0 0 0 0 3.4622 3.9065 -0.4949 C 0 0 0 0 0 0 2.4954 4.6173 -0.7596 O 0 0 0 0 0 0 4.8154 4.4915 -0.4300 C 0 0 0 0 0 0 5.2359 5.7805 -0.6361 C 0 0 0 0 0 0 6.6477 5.7917 -0.4452 C 0 0 0 0 0 0 6.9740 4.5010 -0.1361 C 0 0 0 0 0 0 5.8800 3.6894 -0.1197 O 0 0 0 0 0 0 8.2960 4.0230 0.1436 N 0 3 0 0 0 0 9.2256 4.8229 0.1042 O 0 0 0 0 0 0 8.4253 2.8327 0.4090 O 0 5 0 0 0 0 -2.1512 1.3665 -0.4333 H 0 0 0 0 0 0 -1.4163 2.4413 -1.6247 H 0 0 0 0 0 0 -1.6691 0.7378 -2.0135 H 0 0 0 0 0 0 0.8245 2.9759 -1.1803 H 0 0 0 0 0 0 3.4807 0.1589 0.7665 H 0 0 0 0 0 0 1.6335 -1.4804 0.8694 H 0 0 0 0 0 0 4.3084 2.1920 0.0024 H 0 0 0 0 0 0 4.5905 6.6089 -0.8937 H 0 0 0 0 0 0 7.3346 6.6226 -0.5211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00436987 > 17.4247 > 8.15653e-05 > 1 > ZINC00436987-263 $$$$ ZINC00438156 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.0900 2.0572 0.4478 C 0 0 0 0 0 0 2.3790 1.4978 0.3587 C 0 0 0 0 0 0 2.5514 0.1312 0.0602 C 0 0 0 0 0 0 1.4164 -0.6918 -0.1532 C 0 0 0 0 0 0 0.1270 -0.1226 -0.0489 C 0 0 0 0 0 0 -0.0497 1.2497 0.2335 C 0 0 0 0 0 0 -1.4380 1.8118 0.3494 C 0 0 0 0 0 0 -2.3557 1.1051 0.7574 O 0 0 0 0 0 0 -1.5750 3.0683 -0.1070 N 0 0 0 0 0 0 -2.7289 3.8996 -0.1227 C 0 0 0 0 0 0 -2.6942 5.0349 -0.9761 C 0 0 0 0 0 0 -3.7861 5.9293 -1.0453 C 0 0 0 0 0 0 -4.9019 5.6638 -0.2383 C 0 0 0 0 0 0 -4.9430 4.5711 0.6009 C 0 0 0 0 0 0 -3.8730 3.6663 0.6891 C 0 0 0 0 0 0 -6.1248 4.5563 1.2683 O 0 0 0 0 0 0 -6.8377 5.6777 0.8137 C 0 0 0 0 0 0 -6.0559 6.3682 -0.1275 O 0 0 0 0 0 0 1.5381 -2.1237 -0.4742 N 0 3 0 0 0 0 0.7956 -2.8996 0.1183 O 0 0 0 0 0 0 2.3269 -2.4616 -1.3499 O 0 5 0 0 0 0 4.1661 -0.4861 0.0122 Cl 0 0 0 0 0 0 0.9891 3.1025 0.7042 H 0 0 0 0 0 0 3.2475 2.1165 0.5347 H 0 0 0 0 0 0 -0.7396 -0.7538 -0.1948 H 0 0 0 0 0 0 -0.7474 3.4532 -0.5304 H 0 0 0 0 0 0 -1.8296 5.2290 -1.5938 H 0 0 0 0 0 0 -3.7678 6.7910 -1.6959 H 0 0 0 0 0 0 -3.9477 2.8311 1.3691 H 0 0 0 0 0 0 -7.0636 6.3336 1.6553 H 0 0 0 0 0 0 -7.7697 5.3539 0.3488 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00438156 > 32.8694 > 7.66753e-05 > 1 > ZINC00438156-264 $$$$ ZINC00440480 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.0364 1.7057 -6.2963 C 0 0 0 0 0 0 -0.9364 1.4900 -7.3562 C 0 0 0 0 0 0 -2.3063 1.7608 -7.1780 C 0 0 0 0 0 0 -2.7837 2.2451 -5.9443 C 0 0 0 0 0 0 -1.8857 2.4605 -4.8705 C 0 0 0 0 0 0 -0.5084 2.1910 -5.0610 C 0 0 0 0 0 0 -2.3709 2.9967 -3.5536 C 0 0 0 0 0 0 -3.1823 3.9192 -3.5032 O 0 0 0 0 0 0 -1.8308 2.3856 -2.4851 N 0 0 0 0 0 0 -2.0452 2.5926 -1.1571 C 0 0 0 0 0 0 -1.2458 2.1060 -0.1287 C 0 0 0 0 0 0 -1.7783 2.4389 1.1599 C 0 0 0 0 0 0 -2.9072 3.1683 1.1045 C 0 0 0 0 0 0 -3.4266 3.4893 -0.5112 S 0 0 0 0 0 0 -3.5049 3.5188 2.4051 C 0 0 0 0 0 0 -2.6254 2.7097 3.3909 C 0 0 0 0 0 0 -1.4135 2.1637 2.5817 C 0 0 0 0 0 0 -0.0052 1.2985 -0.3603 C 0 0 0 0 0 0 0.1997 0.6530 -1.3844 O 0 0 0 0 0 0 0.9260 1.3899 0.5805 N 0 0 0 0 0 0 -4.1123 2.4717 -5.8079 F 0 0 0 0 0 0 1.0168 1.5035 -6.4318 H 0 0 0 0 0 0 -0.5782 1.1192 -8.3056 H 0 0 0 0 0 0 -3.0018 1.5960 -7.9875 H 0 0 0 0 0 0 0.1987 2.3656 -4.2622 H 0 0 0 0 0 0 -1.1523 1.6656 -2.6977 H 0 0 0 0 0 0 -3.4256 4.5919 2.5827 H 0 0 0 0 0 0 -4.5563 3.2332 2.4566 H 0 0 0 0 0 0 -2.3247 3.2934 4.2615 H 0 0 0 0 0 0 -3.2079 1.8641 3.7593 H 0 0 0 0 0 0 -1.2569 1.1001 2.7665 H 0 0 0 0 0 0 -0.5038 2.6963 2.8595 H 0 0 0 0 0 0 1.7897 0.8902 0.4462 H 0 0 0 0 0 0 0.7651 1.9792 1.3791 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00440480 > 18.5853 > 7.18388e-05 > 1 > ZINC00440480-265 $$$$ ZINC00440982 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.5113 -6.0283 1.4347 C 0 0 0 0 0 0 3.8056 -4.6933 0.8392 C 0 0 0 0 0 0 4.8495 -4.3471 0.0195 C 0 0 0 0 0 0 4.8260 -2.9755 -0.3699 C 0 0 0 0 0 0 3.7526 -2.2961 0.1429 C 0 0 0 0 0 0 2.7689 -3.3259 1.1539 S 0 0 0 0 0 0 3.4576 -0.9050 -0.0244 C 0 0 0 0 0 0 2.3513 -0.2367 -0.4413 C 0 0 0 0 0 0 2.3436 1.2296 -0.3867 C 0 0 0 0 0 0 3.2938 1.9208 -0.0211 O 0 0 0 0 0 0 1.2111 1.8393 -0.7429 N 0 0 0 0 0 0 0.0826 1.2610 -1.1644 C 0 0 0 0 0 0 -0.8802 1.9770 -1.4333 O 0 0 0 0 0 0 0.0686 -0.0951 -1.2721 N 0 0 0 0 0 0 1.1424 -0.8908 -0.9862 C 0 0 0 0 0 0 1.0818 -2.1070 -1.1885 O 0 0 0 0 0 0 -1.1351 -0.7171 -1.8727 C 0 0 0 0 0 0 -1.0858 -0.7635 -3.3945 C 0 0 0 0 0 0 -1.6290 0.2932 -4.1561 C 0 0 0 0 0 0 -1.5700 0.2555 -5.5632 C 0 0 0 0 0 0 -0.9683 -0.8372 -6.2148 C 0 0 0 0 0 0 -0.4253 -1.8931 -5.4594 C 0 0 0 0 0 0 -0.4834 -1.8571 -4.0524 C 0 0 0 0 0 0 -0.9103 -0.8715 -7.5666 F 0 0 0 0 0 0 3.5371 -5.9800 2.5234 H 0 0 0 0 0 0 2.5214 -6.3738 1.1358 H 0 0 0 0 0 0 4.2386 -6.7741 1.1131 H 0 0 0 0 0 0 5.6252 -5.0229 -0.3105 H 0 0 0 0 0 0 5.5842 -2.5457 -1.0081 H 0 0 0 0 0 0 4.2738 -0.2938 0.3355 H 0 0 0 0 0 0 1.2040 2.8451 -0.6868 H 0 0 0 0 0 0 -1.2960 -1.7288 -1.4951 H 0 0 0 0 0 0 -2.0426 -0.1928 -1.5664 H 0 0 0 0 0 0 -2.0912 1.1382 -3.6652 H 0 0 0 0 0 0 -1.9851 1.0637 -6.1467 H 0 0 0 0 0 0 0.0354 -2.7298 -5.9630 H 0 0 0 0 0 0 -0.0624 -2.6727 -3.4810 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC00440982 > -28.9824 > 0.000102209 > 1 > ZINC00440982-266 $$$$ ZINC00442456 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 4.2437 5.3412 -0.0768 C 0 0 0 0 0 0 3.2034 4.2407 -0.0298 C 0 0 0 0 0 0 3.5865 2.9189 0.2646 C 0 0 0 0 0 0 2.6180 1.8986 0.3079 C 0 0 0 0 0 0 1.2477 2.1515 0.0633 C 0 0 0 0 0 0 0.8887 3.5061 -0.2296 C 0 0 0 0 0 0 1.8490 4.5340 -0.2761 C 0 0 0 0 0 0 -0.8411 3.6492 -0.5050 S 0 0 0 0 0 0 -1.0735 1.9394 -0.2253 C 0 0 0 0 0 0 0.0975 1.2738 0.0583 C 0 0 0 0 0 0 0.2960 -0.3840 0.3991 Cl 0 0 0 0 0 0 -2.4560 1.4350 -0.3743 C 0 0 0 0 0 0 -2.6580 0.3253 -0.8581 O 0 0 0 0 0 0 -3.4112 2.2425 0.1150 N 0 0 0 0 0 0 -4.8162 2.0808 0.0991 C 0 0 0 0 0 0 -5.4560 1.1350 -0.6025 N 0 0 0 0 0 0 -6.8344 1.2189 -0.4553 N 0 0 0 0 0 0 -7.1822 2.2279 0.3467 C 0 0 0 0 0 0 -5.8571 3.1811 0.9928 S 0 0 0 0 0 0 4.3504 5.8019 0.9057 H 0 0 0 0 0 0 5.2152 4.9471 -0.3771 H 0 0 0 0 0 0 3.9629 6.1156 -0.7914 H 0 0 0 0 0 0 4.6236 2.6811 0.4574 H 0 0 0 0 0 0 2.9191 0.8860 0.5317 H 0 0 0 0 0 0 1.5387 5.5433 -0.5033 H 0 0 0 0 0 0 -3.0751 3.0860 0.5461 H 0 0 0 0 0 0 -8.2258 2.4139 0.5530 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 M END > ZINC00442456 > -5.71761 > 8.30048e-05 > 1 > ZINC00442456-267 $$$$ ZINC00442551 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.2223 -1.0012 0.7881 C 0 0 0 0 0 0 2.0157 -0.7480 0.0962 C 0 0 0 0 0 0 1.4989 0.5562 0.1388 C 0 0 0 0 0 0 2.1363 1.5652 0.8303 C 0 0 0 0 0 0 3.3348 1.3408 1.5260 C 0 0 0 0 0 0 3.8829 0.0356 1.4998 C 0 0 0 0 0 0 5.1806 -0.2554 2.2286 C 0 0 0 0 0 0 6.1812 -0.7929 1.3221 N 0 0 0 0 0 0 7.3244 -1.3545 1.7243 C 0 0 0 0 0 0 7.6333 -1.4873 2.9045 O 0 0 0 0 0 0 8.2368 -1.8137 0.6251 C 0 0 0 0 0 0 7.7155 -2.6043 -0.4265 C 0 0 0 0 0 0 8.5644 -3.1083 -1.4305 C 0 0 0 0 0 0 9.9430 -2.8350 -1.3874 C 0 0 0 0 0 0 10.4706 -2.0507 -0.3472 C 0 0 0 0 0 0 9.6290 -1.5263 0.6582 C 0 0 0 0 0 0 10.2262 -0.6668 1.6932 N 0 3 0 0 0 0 9.7526 0.4542 1.8504 O 0 0 0 0 0 0 11.2188 -1.0914 2.2738 O 0 5 0 0 0 0 10.9839 -3.4576 -2.6125 Cl 0 0 0 0 0 0 1.4289 2.7166 0.7090 O 0 0 0 0 0 0 0.3129 2.3999 -0.0833 C 0 0 0 0 0 0 0.3710 1.0418 -0.4380 O 0 0 0 0 0 0 3.6379 -1.9987 0.7780 H 0 0 0 0 0 0 1.5025 -1.5285 -0.4458 H 0 0 0 0 0 0 3.8153 2.1481 2.0592 H 0 0 0 0 0 0 5.5707 0.6496 2.6981 H 0 0 0 0 0 0 4.9794 -0.9664 3.0326 H 0 0 0 0 0 0 6.0158 -0.6842 0.3343 H 0 0 0 0 0 0 6.6634 -2.8510 -0.4548 H 0 0 0 0 0 0 8.1629 -3.7170 -2.2283 H 0 0 0 0 0 0 11.5295 -1.8365 -0.3212 H 0 0 0 0 0 0 0.3171 3.0145 -0.9843 H 0 0 0 0 0 0 -0.6014 2.5920 0.4796 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00442551 > -6.7672 > 0.000225705 > 1 > ZINC00442551-268 $$$$ ZINC00442660 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.2151 0.4374 1.3641 C 0 0 0 0 0 0 2.0450 0.6915 0.6133 C 0 0 0 0 0 0 1.3438 -0.4098 0.1015 C 0 0 0 0 0 0 1.7730 -1.7021 0.3148 C 0 0 0 0 0 0 2.9311 -1.9834 1.0572 C 0 0 0 0 0 0 3.6622 -0.8905 1.5991 C 0 0 0 0 0 0 4.8604 -1.0436 2.3498 N 0 0 0 0 0 0 5.3379 -2.1329 2.9756 C 0 0 0 0 0 0 4.7789 -3.2240 3.0341 O 0 0 0 0 0 0 6.6571 -1.9249 3.6609 C 0 0 0 0 0 0 7.7341 -1.3581 2.9384 C 0 0 0 0 0 0 9.0021 -1.2215 3.5355 C 0 0 0 0 0 0 9.2080 -1.6591 4.8558 C 0 0 0 0 0 0 8.1451 -2.2240 5.5815 C 0 0 0 0 0 0 6.8646 -2.3540 5.0007 C 0 0 0 0 0 0 5.7745 -2.9012 5.8247 N 0 3 0 0 0 0 5.9874 -3.9551 6.4131 O 0 0 0 0 0 0 4.7573 -2.2263 5.9467 O 0 5 0 0 0 0 10.7618 -1.4976 5.5847 Cl 0 0 0 0 0 0 0.9224 -2.5682 -0.2923 O 0 0 0 0 0 0 -0.0716 -1.7764 -0.8899 C 0 0 0 0 0 0 0.2097 -0.4223 -0.6428 O 0 0 0 0 0 0 3.7624 1.2781 1.7647 H 0 0 0 0 0 0 1.6973 1.6984 0.4364 H 0 0 0 0 0 0 3.2313 -3.0120 1.1882 H 0 0 0 0 0 0 5.4041 -0.2074 2.4853 H 0 0 0 0 0 0 7.6021 -1.0516 1.9100 H 0 0 0 0 0 0 9.8239 -0.7953 2.9775 H 0 0 0 0 0 0 8.3051 -2.5529 6.5983 H 0 0 0 0 0 0 -1.0442 -2.0313 -0.4668 H 0 0 0 0 0 0 -0.0873 -1.9581 -1.9651 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00442660 > 11.2103 > 0.000109205 > 1 > ZINC00442660-269 $$$$ ZINC00444343 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.4645 1.1182 -0.4201 C 0 0 0 0 0 0 1.3652 1.9922 -0.5152 C 0 0 0 0 0 0 0.0527 1.4872 -0.4977 C 0 0 0 0 0 0 -0.1601 0.0913 -0.3616 C 0 0 0 0 0 0 0.9429 -0.7804 -0.2768 C 0 0 0 0 0 0 2.2659 -0.2735 -0.2952 C 0 0 0 0 0 0 3.4285 -1.0903 -0.2266 N 0 0 0 0 0 0 3.5545 -2.3626 0.1915 C 0 0 0 0 0 0 2.6412 -3.0587 0.6259 O 0 0 0 0 0 0 4.9576 -2.8928 0.1251 C 0 0 0 0 0 0 5.9982 -2.1639 0.7485 C 0 0 0 0 0 0 7.3318 -2.6346 0.7435 C 0 0 0 0 0 0 7.6154 -3.8606 0.1017 C 0 0 0 0 0 0 6.5885 -4.5955 -0.5208 C 0 0 0 0 0 0 5.2619 -4.1225 -0.5141 C 0 0 0 0 0 0 4.0655 -5.0625 -1.3369 Cl 0 0 0 0 0 0 8.4069 -1.8589 1.3972 N 0 3 0 0 0 0 8.1183 -0.7675 1.8774 O 0 0 0 0 0 0 9.5358 -2.3376 1.4186 O 0 5 0 0 0 0 -1.4310 -0.4360 -0.3230 O 0 0 0 0 0 0 -2.4544 0.5148 -0.0526 C 0 0 0 0 0 0 -2.2442 1.7557 -0.9340 C 0 0 0 0 0 0 -1.0000 2.3662 -0.6087 O 0 0 0 0 0 0 3.4614 1.5337 -0.4414 H 0 0 0 0 0 0 1.5255 3.0558 -0.6113 H 0 0 0 0 0 0 0.7418 -1.8381 -0.1981 H 0 0 0 0 0 0 4.2891 -0.6503 -0.5066 H 0 0 0 0 0 0 5.7688 -1.2390 1.2594 H 0 0 0 0 0 0 8.6264 -4.2426 0.0848 H 0 0 0 0 0 0 6.8183 -5.5303 -1.0120 H 0 0 0 0 0 0 -3.4229 0.0598 -0.2602 H 0 0 0 0 0 0 -2.4422 0.7825 1.0050 H 0 0 0 0 0 0 -2.2601 1.4872 -1.9913 H 0 0 0 0 0 0 -3.0448 2.4774 -0.7715 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00444343 > 29.0704 > 8.62015e-05 > 1 > ZINC00444343-270 $$$$ ZINC00444445 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -7.2274 -4.2082 1.3552 C 0 0 0 0 0 0 -7.2996 -2.8985 0.5982 C 0 0 0 0 0 0 -8.4061 -2.5982 -0.2123 C 0 0 0 0 0 0 -8.4194 -1.3712 -0.8948 C 0 0 0 0 0 0 -7.4176 -0.4771 -0.8076 N 0 0 0 0 0 0 -6.3517 -0.7406 -0.0236 C 0 0 0 0 0 0 -6.2564 -1.9573 0.6872 C 0 0 0 0 0 0 -5.2438 0.1283 0.1184 N 0 0 0 0 0 0 -5.1319 1.4277 -0.2096 C 0 0 0 0 0 0 -6.0288 2.1448 -0.6445 O 0 0 0 0 0 0 -3.7596 1.9898 0.0184 C 0 0 0 0 0 0 -2.6455 1.3563 -0.5813 C 0 0 0 0 0 0 -1.3371 1.8708 -0.4268 C 0 0 0 0 0 0 -1.1558 3.0419 0.3426 C 0 0 0 0 0 0 -2.2576 3.6792 0.9445 C 0 0 0 0 0 0 -3.5580 3.1622 0.7885 C 0 0 0 0 0 0 -5.0730 4.1061 1.7409 Br 0 0 0 0 0 0 -0.1828 1.1965 -1.0576 N 0 3 0 0 0 0 -0.3859 0.1408 -1.6485 O 0 0 0 0 0 0 0.9223 1.7168 -0.9485 O 0 5 0 0 0 0 -6.6577 -4.9421 0.7848 H 0 0 0 0 0 0 -6.7430 -4.0707 2.3222 H 0 0 0 0 0 0 -8.2245 -4.6116 1.5337 H 0 0 0 0 0 0 -9.2335 -3.2845 -0.3181 H 0 0 0 0 0 0 -9.2505 -1.1037 -1.5304 H 0 0 0 0 0 0 -5.3985 -2.1733 1.3066 H 0 0 0 0 0 0 -4.4307 -0.2785 0.5432 H 0 0 0 0 0 0 -2.7976 0.4757 -1.1902 H 0 0 0 0 0 0 -0.1661 3.4561 0.4747 H 0 0 0 0 0 0 -2.1089 4.5710 1.5363 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00444445 > -11.1354 > 0.000148933 > 1 > ZINC00444445-271 $$$$ ZINC00445510 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -1.0395 -3.4176 0.2502 C 0 0 0 0 0 0 -0.4809 -2.0524 -0.0101 C 0 0 0 0 0 0 -1.1217 -0.7895 0.1590 C 0 0 0 0 0 0 -0.1570 0.0979 -0.2183 C 0 0 0 0 0 0 0.9577 -0.6123 -0.5984 N 0 0 0 0 0 0 1.8062 -0.2347 -0.9939 H 0 0 0 0 0 0 0.7641 -1.9398 -0.4637 N 0 0 0 0 0 0 -0.3060 1.5706 -0.2213 C 0 0 0 0 0 0 -1.4198 2.0909 -0.2681 O 0 0 0 0 0 0 0.8341 2.2704 -0.1024 N 0 0 0 0 0 0 0.9007 3.6259 -0.1133 N 0 0 0 0 0 0 2.0487 4.1661 0.0887 C 0 0 0 0 0 0 2.2461 5.5944 0.0965 C 0 0 0 0 0 0 3.3813 6.3364 0.3007 C 0 0 0 0 0 0 2.9989 7.7044 0.1972 C 0 0 0 0 0 0 1.6608 7.6763 -0.0619 C 0 0 0 0 0 0 1.1748 6.4118 -0.1293 O 0 0 0 0 0 0 0.4183 9.3949 -0.3405 I 0 0 0 0 0 0 -1.0461 -4.0158 -0.6609 H 0 0 0 0 0 0 -0.4441 -3.9475 0.9935 H 0 0 0 0 0 0 -2.0630 -3.3617 0.6199 H 0 0 0 0 0 0 -2.1210 -0.5617 0.5012 H 0 0 0 0 0 0 1.6993 1.7796 0.0458 H 0 0 0 0 0 0 2.9351 3.5556 0.2671 H 0 0 0 0 0 0 4.3674 5.9435 0.5010 H 0 0 0 0 0 0 3.6124 8.5877 0.2975 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 M END > ZINC00445510 > 16.5235 > 7.74381e-05 > 1 > ZINC00445510-272 $$$$ ZINC00451883 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.0280 5.8372 1.0665 C 0 0 0 0 0 0 -0.1255 4.3496 0.7584 C 0 0 0 0 0 0 -1.2270 3.8073 0.7571 O 0 0 0 0 0 0 1.0379 3.7262 0.5135 N 0 0 0 0 0 0 1.2962 2.3586 0.2113 C 0 0 0 0 0 0 0.2970 1.4300 -0.1727 C 0 0 0 0 0 0 0.6257 0.0903 -0.4711 C 0 0 0 0 0 0 1.9741 -0.3271 -0.3734 C 0 0 0 0 0 0 2.9733 0.5923 -0.0056 C 0 0 0 0 0 0 2.6398 1.9284 0.2806 C 0 0 0 0 0 0 3.8936 3.0343 0.7235 Cl 0 0 0 0 0 0 -0.4454 -0.7749 -0.8255 N 0 0 0 0 0 0 -0.4154 -1.9808 -1.4209 C 0 0 0 0 0 0 0.6068 -2.5222 -1.8376 O 0 0 0 0 0 0 -1.7241 -2.6355 -1.6440 C 0 0 0 0 0 0 -2.0559 -3.6711 -2.4796 C 0 0 0 0 0 0 -3.4322 -4.0405 -2.4018 C 0 0 0 0 0 0 -4.1352 -3.2866 -1.4980 C 0 0 0 0 0 0 -3.1149 -2.1077 -0.7171 S 0 0 0 0 0 0 0.4253 6.3730 0.2326 H 0 0 0 0 0 0 -1.0205 6.2550 1.2386 H 0 0 0 0 0 0 0.5702 6.0049 1.9620 H 0 0 0 0 0 0 1.8684 4.2920 0.6104 H 0 0 0 0 0 0 -0.7346 1.7339 -0.2562 H 0 0 0 0 0 0 2.2669 -1.3472 -0.5726 H 0 0 0 0 0 0 4.0016 0.2688 0.0588 H 0 0 0 0 0 0 -1.3721 -0.4292 -0.6306 H 0 0 0 0 0 0 -1.3537 -4.1658 -3.1356 H 0 0 0 0 0 0 -3.8483 -4.8376 -3.0017 H 0 0 0 0 0 0 -5.1825 -3.3538 -1.2380 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 M END > ZINC00451883 > 0.263818 > 8.74345e-05 > 1 > ZINC00451883-273 $$$$ ZINC00452344 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -3.9967 7.3582 4.6365 C 0 0 0 0 0 0 -3.4083 6.2249 3.8162 C 0 0 0 0 0 0 -2.9618 6.4694 2.5002 C 0 0 0 0 0 0 -2.4088 5.4273 1.7265 C 0 0 0 0 0 0 -2.2962 4.1248 2.2694 C 0 0 0 0 0 0 -2.7451 3.8848 3.5835 C 0 0 0 0 0 0 -3.2976 4.9240 4.3564 C 0 0 0 0 0 0 -3.8292 4.5843 5.9642 Cl 0 0 0 0 0 0 -1.6059 2.8059 1.3883 Cl 0 0 0 0 0 0 -1.8501 5.8222 0.0596 S 0 0 0 0 0 0 -1.9788 7.2681 -0.1816 O 0 0 0 0 0 0 -2.4289 4.8629 -0.8929 O 0 0 0 0 0 0 -0.1539 5.4991 0.0405 N 0 0 0 0 0 0 0.8016 5.7701 0.9422 C 0 0 0 0 0 0 2.1431 5.4987 0.6137 C 0 0 0 0 0 0 3.1447 5.7753 1.5607 C 0 0 0 0 0 0 2.7686 6.3102 2.8031 C 0 0 0 0 0 0 1.4054 6.5444 3.0435 C 0 0 0 0 0 0 0.4433 6.2753 2.1393 N 0 0 0 0 0 0 -3.4105 7.5150 5.5425 H 0 0 0 0 0 0 -4.0096 8.2940 4.0771 H 0 0 0 0 0 0 -5.0214 7.1246 4.9273 H 0 0 0 0 0 0 -3.0310 7.4593 2.0731 H 0 0 0 0 0 0 -2.6597 2.8941 4.0045 H 0 0 0 0 0 0 0.1538 5.0862 -0.8210 H 0 0 0 0 0 0 2.4143 5.0883 -0.3477 H 0 0 0 0 0 0 4.1832 5.5805 1.3365 H 0 0 0 0 0 0 3.5071 6.5384 3.5578 H 0 0 0 0 0 0 1.0763 6.9532 3.9874 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 M END > ZINC00452344 > -47.6625 > 8.28853e-05 > 1 > ZINC00452344-274 $$$$ ZINC00458334 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.6500 3.3920 -1.1364 C 0 0 0 0 0 0 2.4986 3.9468 -0.5179 O 0 0 0 0 0 0 1.3652 3.1646 -0.4084 C 0 0 0 0 0 0 1.2757 1.8531 -0.9324 C 0 0 0 0 0 0 0.0948 1.1047 -0.7918 C 0 0 0 0 0 0 -1.0221 1.6332 -0.1138 C 0 0 0 0 0 0 -0.9552 2.9524 0.4035 C 0 0 0 0 0 0 0.2397 3.7104 0.2563 C 0 0 0 0 0 0 0.3015 5.0224 0.7799 C 0 0 0 0 0 0 -0.8045 5.5848 1.4427 C 0 0 0 0 0 0 -1.9860 4.8384 1.5900 C 0 0 0 0 0 0 -2.0606 3.5310 1.0747 C 0 0 0 0 0 0 -2.2558 0.8292 -0.0177 C 0 0 0 0 0 0 -2.4507 -0.3850 0.5577 C 0 0 0 0 0 0 -1.4220 -1.1238 1.3193 C 0 0 0 0 0 0 -0.2747 -0.7394 1.5315 O 0 0 0 0 0 0 -1.7860 -2.3167 1.8194 N 0 0 0 0 0 0 -2.9950 -2.9171 1.7221 C 0 0 0 0 0 0 -3.3087 -4.3989 2.3873 S 0 0 0 0 0 0 -3.9295 -2.2135 1.0417 N 0 0 0 0 0 0 -3.7799 -1.0118 0.4610 C 0 0 0 0 0 0 -4.7435 -0.5094 -0.1164 O 0 0 0 0 0 0 3.9989 2.5041 -0.6073 H 0 0 0 0 0 0 3.4598 3.1416 -2.1809 H 0 0 0 0 0 0 4.4565 4.1248 -1.1160 H 0 0 0 0 0 0 2.1014 1.3928 -1.4514 H 0 0 0 0 0 0 0.0545 0.1080 -1.2052 H 0 0 0 0 0 0 1.2024 5.6093 0.6760 H 0 0 0 0 0 0 -0.7437 6.5884 1.8379 H 0 0 0 0 0 0 -2.8360 5.2681 2.0999 H 0 0 0 0 0 0 -2.9813 2.9839 1.2085 H 0 0 0 0 0 0 -3.0883 1.2774 -0.5432 H 0 0 0 0 0 0 -1.0732 -2.8140 2.3325 H 0 0 0 0 0 0 -4.8431 -2.6349 0.9607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 M END > ZINC00458334 > -19.1644 > 7.56243e-05 > 1 > ZINC00458334-275 $$$$ ZINC00462325 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.0463 2.7992 0.7004 C 0 0 0 0 0 0 -0.2647 1.6079 0.7809 C 0 0 0 0 0 0 1.0448 1.7915 0.4163 C 0 0 0 0 0 0 1.3332 3.4539 -0.0623 S 0 0 0 0 0 0 -0.3252 3.8809 0.2651 C 0 0 0 0 0 0 2.1548 0.8117 0.3504 C 0 0 0 0 0 0 1.8765 -0.3847 0.3892 O 0 0 0 0 0 0 3.3960 1.3473 0.2997 N 0 0 0 0 0 0 4.6369 0.7839 0.2438 C 0 0 0 0 0 0 5.0385 -0.8446 0.1870 S 0 0 0 0 0 0 5.5418 1.8034 0.2050 N 0 0 0 0 0 0 6.9623 1.7435 0.2379 C 0 0 0 0 0 0 7.6830 2.5136 -0.7127 C 0 0 0 0 0 0 9.0968 2.5406 -0.7033 C 0 0 0 0 0 0 9.7610 1.7934 0.2837 C 0 0 0 0 0 0 9.0642 1.0587 1.2226 C 0 0 0 0 0 0 7.6603 1.0204 1.2405 C 0 0 0 0 0 0 10.0438 0.3779 2.1283 C 0 0 0 0 0 0 11.3098 0.8026 1.6197 O 0 0 0 0 0 0 11.1974 1.6259 0.5426 C 0 0 0 0 0 0 12.1244 2.1351 -0.0824 O 0 0 0 0 0 0 -2.0964 2.8162 0.9576 H 0 0 0 0 0 0 -0.6760 0.6596 1.0981 H 0 0 0 0 0 0 -0.6682 4.8950 0.1094 H 0 0 0 0 0 0 3.3637 2.3497 0.3208 H 0 0 0 0 0 0 5.1814 2.7276 0.0381 H 0 0 0 0 0 0 7.1563 3.0794 -1.4675 H 0 0 0 0 0 0 9.6563 3.1126 -1.4300 H 0 0 0 0 0 0 7.1374 0.4452 1.9913 H 0 0 0 0 0 0 9.9425 -0.7060 2.0680 H 0 0 0 0 0 0 9.9102 0.6984 3.1617 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC00462325 > 38.5121 > 0.000133019 > 1 > ZINC00462325-276 $$$$ ZINC00463139 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -8.8195 -1.0977 0.6577 C 0 0 0 0 0 0 -8.6961 0.3162 0.6825 O 0 0 0 0 0 0 -7.4554 0.8724 0.4483 C 0 0 0 0 0 0 -6.2874 0.1113 0.1916 C 0 0 0 0 0 0 -5.0514 0.7476 -0.0370 C 0 0 0 0 0 0 -4.9547 2.1581 -0.0051 C 0 0 0 0 0 0 -6.1198 2.9157 0.2357 C 0 0 0 0 0 0 -7.3553 2.2819 0.4644 C 0 0 0 0 0 0 -8.7516 3.2525 0.7670 Cl 0 0 0 0 0 0 -3.6509 2.8599 -0.2595 C 0 0 0 0 0 0 -3.6386 3.9942 -0.7338 O 0 0 0 0 0 0 -2.5663 2.1853 0.1541 N 0 0 0 0 0 0 -1.1782 2.5058 0.0751 C 0 0 0 0 0 0 -0.6919 3.5044 -0.8061 C 0 0 0 0 0 0 0.6833 3.7840 -0.8912 C 0 0 0 0 0 0 1.5978 3.0606 -0.1092 C 0 0 0 0 0 0 1.1332 2.0599 0.7628 C 0 0 0 0 0 0 -0.2494 1.7756 0.8781 C 0 0 0 0 0 0 -0.6910 0.6830 1.8217 C 0 0 0 0 0 0 -1.6642 -0.0302 1.5918 O 0 0 0 0 0 0 -0.0164 0.5781 2.9604 N 0 0 0 0 0 0 -8.2028 -1.5656 1.4262 H 0 0 0 0 0 0 -9.8558 -1.3706 0.8566 H 0 0 0 0 0 0 -8.5538 -1.5043 -0.3189 H 0 0 0 0 0 0 -6.3122 -0.9670 0.1611 H 0 0 0 0 0 0 -4.1830 0.1370 -0.2427 H 0 0 0 0 0 0 -6.0683 3.9954 0.2471 H 0 0 0 0 0 0 -2.7645 1.3110 0.6264 H 0 0 0 0 0 0 -1.3566 4.0684 -1.4431 H 0 0 0 0 0 0 1.0346 4.5487 -1.5690 H 0 0 0 0 0 0 2.6559 3.2668 -0.1872 H 0 0 0 0 0 0 1.8577 1.4986 1.3342 H 0 0 0 0 0 0 0.7314 1.2216 3.1596 H 0 0 0 0 0 0 -0.3070 -0.1218 3.6237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00463139 > -2.10972 > 5.75932e-05 > 1 > ZINC00463139-277 $$$$ ZINC00466088 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -0.2066 6.0045 -0.4504 C 0 0 0 0 0 0 -0.1369 4.5116 -0.1994 C 0 0 0 0 0 0 1.1046 3.8445 -0.0924 C 0 0 0 0 0 0 1.1529 2.4498 0.1469 C 0 0 0 0 0 0 -0.0338 1.6949 0.2843 C 0 0 0 0 0 0 -1.2695 2.3678 0.1752 C 0 0 0 0 0 0 -1.3037 3.7390 -0.0596 C 0 0 0 0 0 0 -2.6300 4.1611 -0.1231 N 0 0 0 0 0 0 -3.4612 3.1329 0.0551 C 0 0 0 0 0 0 -4.6856 3.2176 0.0553 O 0 0 0 0 0 0 -2.6812 1.8134 0.2850 C 0 0 1 0 0 0 -2.9708 0.7514 -0.8080 C 0 0 0 0 0 0 -4.4254 0.2665 -0.9216 C 0 0 0 0 0 0 -5.1173 0.1676 0.0930 O 0 0 0 0 0 0 -4.9361 -0.0733 -2.2811 C 0 0 0 0 0 0 -4.0672 -0.3912 -3.3537 C 0 0 0 0 0 0 -4.5905 -0.7255 -4.6193 C 0 0 0 0 0 0 -5.9819 -0.7558 -4.8247 C 0 0 0 0 0 0 -6.8532 -0.4579 -3.7617 C 0 0 0 0 0 0 -6.3329 -0.1244 -2.4952 C 0 0 0 0 0 0 -6.4799 -1.0763 -6.0413 F 0 0 0 0 0 0 -2.9484 1.3272 1.5885 O 0 0 0 0 0 0 0.0639 -0.0060 0.5659 Cl 0 0 0 0 0 0 -0.7478 6.2098 -1.3743 H 0 0 0 0 0 0 -0.7217 6.5026 0.3714 H 0 0 0 0 0 0 0.7896 6.4391 -0.5377 H 0 0 0 0 0 0 2.0288 4.3958 -0.1896 H 0 0 0 0 0 0 2.1090 1.9534 0.2288 H 0 0 0 0 0 0 -2.9162 5.1169 -0.2562 H 0 0 0 0 0 0 -2.6851 1.1851 -1.7651 H 0 0 0 0 0 0 -2.3409 -0.1236 -0.6593 H 0 0 0 0 0 0 -2.9951 -0.3990 -3.2245 H 0 0 0 0 0 0 -3.9275 -0.9668 -5.4372 H 0 0 0 0 0 0 -7.9212 -0.4884 -3.9201 H 0 0 0 0 0 0 -7.0139 0.0994 -1.6849 H 0 0 0 0 0 0 -3.8836 1.1530 1.6227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC00466088 > 11_R_22_9_6_12 > 20.9839 > 0.000108378 > 1 > 11_R_22_9_6_12 > 11_R_22_9_6_12 > ZINC00466088-278 $$$$ ZINC00468455 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.2768 1.8780 7.2500 C 0 0 0 0 0 0 2.7314 2.3551 6.0046 C 0 0 0 0 0 0 1.8620 2.3973 4.8914 C 0 0 0 0 0 0 0.5197 1.9760 5.0499 C 0 0 0 0 0 0 0.0662 1.5013 6.2946 C 0 0 0 0 0 0 0.9436 1.4483 7.3932 C 0 0 0 0 0 0 -1.2180 1.0986 6.4356 F 0 0 0 0 0 0 2.3601 2.9270 3.5771 C 0 0 0 0 0 0 3.2549 3.7701 3.5502 O 0 0 0 0 0 0 1.7909 2.3662 2.4978 N 0 0 0 0 0 0 1.9972 2.6027 1.1732 C 0 0 0 0 0 0 1.1858 2.1435 0.1417 C 0 0 0 0 0 0 1.7054 2.5061 -1.1440 C 0 0 0 0 0 0 2.8364 3.2318 -1.0830 C 0 0 0 0 0 0 3.3729 3.5135 0.5345 S 0 0 0 0 0 0 3.4206 3.6127 -2.3812 C 0 0 0 0 0 0 2.5284 2.8299 -3.3768 C 0 0 0 0 0 0 1.3244 2.2662 -2.5679 C 0 0 0 0 0 0 -0.0542 1.3334 0.3679 C 0 0 0 0 0 0 -0.2478 0.6655 1.3796 O 0 0 0 0 0 0 -0.9965 1.4483 -0.5590 N 0 0 0 0 0 0 2.9495 1.8458 8.0948 H 0 0 0 0 0 0 3.7543 2.6919 5.8999 H 0 0 0 0 0 0 -0.1809 2.0179 4.2286 H 0 0 0 0 0 0 0.5878 1.0836 8.3453 H 0 0 0 0 0 0 1.0829 1.6712 2.6966 H 0 0 0 0 0 0 3.3419 4.6899 -2.5318 H 0 0 0 0 0 0 4.4706 3.3260 -2.4515 H 0 0 0 0 0 0 2.2190 3.4356 -4.2292 H 0 0 0 0 0 0 3.1048 1.9926 -3.7729 H 0 0 0 0 0 0 1.1638 1.2076 -2.7767 H 0 0 0 0 0 0 0.4126 2.8066 -2.8225 H 0 0 0 0 0 0 -1.8603 0.9489 -0.4230 H 0 0 0 0 0 0 -0.8460 2.0559 -1.3458 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC00468455 > 4.47597 > 0.000106854 > 1 > ZINC00468455-279 $$$$ ZINC00471166 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.2761 1.9096 -0.8501 C 0 0 0 0 0 0 0.0532 1.2862 -0.4863 O 0 0 0 0 0 0 0.0736 -0.0355 -0.0907 C 0 0 0 0 0 0 1.2148 -0.8645 -0.2480 C 0 0 0 0 0 0 1.1812 -2.2165 0.1411 C 0 0 0 0 0 0 0.0100 -2.7601 0.6923 C 0 0 0 0 0 0 -1.1280 -1.9534 0.8537 C 0 0 0 0 0 0 -1.1087 -0.5947 0.4643 C 0 0 0 0 0 0 -2.3394 0.2382 0.6824 C 0 0 0 0 0 0 -2.2836 1.2970 1.3039 O 0 0 0 0 0 0 -3.4560 -0.2977 0.1578 N 0 0 0 0 0 0 -4.7943 0.1826 0.1749 C 0 0 0 0 0 0 -5.8031 -0.7154 -0.2364 C 0 0 0 0 0 0 -7.1526 -0.3151 -0.2583 C 0 0 0 0 0 0 -7.5075 0.9899 0.1258 C 0 0 0 0 0 0 -6.5102 1.8975 0.5294 C 0 0 0 0 0 0 -5.1598 1.4987 0.5516 C 0 0 0 0 0 0 -8.8171 1.3651 0.1005 O 0 0 0 0 0 0 -0.0417 -4.6986 1.2513 Br 0 0 0 0 0 0 2.0194 1.8282 -0.0556 H 0 0 0 0 0 0 1.6799 1.4872 -1.7709 H 0 0 0 0 0 0 1.0981 2.9704 -1.0260 H 0 0 0 0 0 0 2.1323 -0.4886 -0.6735 H 0 0 0 0 0 0 2.0545 -2.8397 0.0173 H 0 0 0 0 0 0 -2.0130 -2.3833 1.3000 H 0 0 0 0 0 0 -3.3125 -1.1806 -0.3030 H 0 0 0 0 0 0 -5.5564 -1.7232 -0.5358 H 0 0 0 0 0 0 -7.9183 -1.0103 -0.5704 H 0 0 0 0 0 0 -6.7645 2.9051 0.8227 H 0 0 0 0 0 0 -4.4245 2.2278 0.8561 H 0 0 0 0 0 0 -8.9629 2.2548 0.3825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC00471166 > 5.693 > 8.57383e-05 > 1 > ZINC00471166-280 $$$$ ZINC00472472 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.9073 7.1938 0.4709 C 0 0 0 0 0 0 -0.4766 5.8042 0.0495 C 0 0 0 0 0 0 0.7307 5.6288 -0.6752 C 0 0 0 0 0 0 1.1582 4.3413 -1.0707 C 0 0 0 0 0 0 0.3409 3.2523 -0.7268 C 0 0 0 0 0 0 -0.8477 3.4143 -0.0269 C 0 0 0 0 0 0 -1.2806 4.6877 0.3816 C 0 0 0 0 0 0 -1.5230 2.0794 0.1931 C 0 0 2 0 0 0 -0.4565 1.1700 -0.4670 C 0 0 0 0 0 0 -0.5113 -0.0571 -0.4607 O 0 0 0 0 0 0 0.5411 1.8952 -0.9807 N 0 0 0 0 0 0 -2.9185 2.0415 -0.4802 C 0 0 0 0 0 0 -3.5047 0.6439 -0.7286 C 0 0 0 0 0 0 -4.0389 0.0561 0.2106 O 0 0 0 0 0 0 -3.4374 0.0229 -2.0535 C 0 0 0 0 0 0 -3.9059 -1.2131 -2.4289 C 0 0 0 0 0 0 -3.6598 -1.5129 -3.8025 C 0 0 0 0 0 0 -3.0069 -0.4941 -4.4407 C 0 0 0 0 0 0 -2.6740 0.8535 -3.3934 S 0 0 0 0 0 0 -2.5078 -0.4123 -6.0811 Cl 0 0 0 0 0 0 -1.6209 1.7650 1.5698 O 0 0 0 0 0 0 -1.4782 7.6697 -0.3267 H 0 0 0 0 0 0 -1.5313 7.1551 1.3643 H 0 0 0 0 0 0 -0.0415 7.8177 0.6944 H 0 0 0 0 0 0 1.3391 6.4864 -0.9244 H 0 0 0 0 0 0 2.0824 4.2067 -1.6137 H 0 0 0 0 0 0 -2.1992 4.7970 0.9400 H 0 0 0 0 0 0 1.3635 1.5165 -1.4212 H 0 0 0 0 0 0 -3.6252 2.6019 0.1307 H 0 0 0 0 0 0 -2.8726 2.5786 -1.4250 H 0 0 0 0 0 0 -4.4065 -1.9030 -1.7639 H 0 0 0 0 0 0 -3.9596 -2.4426 -4.2635 H 0 0 0 0 0 0 -1.7914 0.8334 1.6283 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 33 1 0 0 0 M END > ZINC00472472 > 8_S_21_9_6_12 > 3.19098 > 5.9395e-05 > 1 > 8_S_21_9_6_12 > 8_S_21_9_6_12 > ZINC00472472-281 $$$$ ZINC00473037 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.2911 0.7996 0.4163 C 0 0 0 0 0 0 -0.4181 1.6384 1.8600 S 0 0 0 0 0 0 -0.7119 3.3313 1.4384 C 0 0 0 0 0 0 -0.5199 3.8095 0.1255 C 0 0 0 0 0 0 -0.7632 5.1647 -0.1688 C 0 0 0 0 0 0 -1.2039 6.0411 0.8412 C 0 0 0 0 0 0 -1.4106 5.5677 2.1556 C 0 0 0 0 0 0 -1.1525 4.2113 2.4468 C 0 0 0 0 0 0 -1.8364 6.3794 3.1411 N 0 0 0 0 0 0 -2.8342 7.7818 3.0511 S 0 0 0 0 0 0 -3.2929 7.9982 4.4299 O 0 0 0 0 0 0 -2.0520 8.7955 2.3289 O 0 0 0 0 0 0 -4.2194 7.2465 2.0474 C 0 0 0 0 0 0 -4.3235 7.6661 0.7060 C 0 0 0 0 0 0 -5.4080 7.2242 -0.0796 C 0 0 0 0 0 0 -6.3796 6.3688 0.4775 C 0 0 0 0 0 0 -6.2722 5.9540 1.8201 C 0 0 0 0 0 0 -5.1893 6.3933 2.6093 C 0 0 0 0 0 0 -7.4179 5.9449 -0.2784 F 0 0 0 0 0 0 0.5185 -0.2373 0.6640 H 0 0 0 0 0 0 1.2152 1.2867 0.1043 H 0 0 0 0 0 0 -0.4123 0.8038 -0.4164 H 0 0 0 0 0 0 -0.1841 3.1561 -0.6643 H 0 0 0 0 0 0 -0.6059 5.5357 -1.1710 H 0 0 0 0 0 0 -1.3643 7.0806 0.5947 H 0 0 0 0 0 0 -1.2961 3.8272 3.4461 H 0 0 0 0 0 0 -1.7545 6.0287 4.0816 H 0 0 0 0 0 0 -3.5740 8.3230 0.2890 H 0 0 0 0 0 0 -5.4991 7.5389 -1.1088 H 0 0 0 0 0 0 -7.0225 5.2998 2.2397 H 0 0 0 0 0 0 -5.0954 6.0841 3.6402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC00473037 > -8.63537 > 0.000144889 > 1 > ZINC00473037-282 $$$$ ZINC00474843 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.2104 1.0768 0.2772 C 0 0 0 0 0 0 1.0769 1.9010 0.1454 C 0 0 0 0 0 0 -0.1294 1.3759 -0.3517 C 0 0 0 0 0 0 -0.2061 0.0030 -0.7005 C 0 0 0 0 0 0 0.9330 -0.8158 -0.5763 C 0 0 0 0 0 0 2.1492 -0.2881 -0.0766 C 0 0 0 0 0 0 3.3422 -1.0497 0.0609 N 0 0 0 0 0 0 3.4939 -2.3832 0.1315 C 0 0 0 0 0 0 2.5827 -3.2055 0.1212 O 0 0 0 0 0 0 4.9185 -2.8388 0.2578 C 0 0 0 0 0 0 5.8851 -2.3611 -0.6591 C 0 0 0 0 0 0 7.2117 -2.8305 -0.6085 C 0 0 0 0 0 0 7.5821 -3.7885 0.3517 C 0 0 0 0 0 0 6.6295 -4.2697 1.2663 C 0 0 0 0 0 0 5.2991 -3.7974 1.2368 C 0 0 0 0 0 0 4.3573 -4.2938 2.2533 N 0 3 0 0 0 0 4.2815 -5.5076 2.4065 O 0 0 0 0 0 0 3.7770 -3.4648 2.9469 O 0 5 0 0 0 0 9.2046 -4.3678 0.4098 Cl 0 0 0 0 0 0 -1.3751 -0.5485 -1.1736 O 0 0 0 0 0 0 -2.5370 0.2330 -0.9214 C 0 0 0 0 0 0 -2.2597 1.6959 -1.3010 C 0 0 0 0 0 0 -1.2147 2.2116 -0.4832 O 0 0 0 0 0 0 3.1247 1.5074 0.6584 H 0 0 0 0 0 0 1.1312 2.9443 0.4189 H 0 0 0 0 0 0 0.8435 -1.8504 -0.8710 H 0 0 0 0 0 0 4.1896 -0.5212 0.1862 H 0 0 0 0 0 0 5.6074 -1.6529 -1.4274 H 0 0 0 0 0 0 7.9448 -2.4688 -1.3157 H 0 0 0 0 0 0 6.9193 -5.0008 2.0075 H 0 0 0 0 0 0 -3.3641 -0.1632 -1.5107 H 0 0 0 0 0 0 -2.8191 0.1506 0.1292 H 0 0 0 0 0 0 -1.9812 1.7771 -2.3526 H 0 0 0 0 0 0 -3.1537 2.3023 -1.1555 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00474843 > 6.35062 > 0.000123247 > 1 > ZINC00474843-283 $$$$ ZINC00475429 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 10.8413 -4.4451 0.0496 C 0 0 0 0 0 0 10.0111 -3.1813 -0.0448 C 0 0 0 0 0 0 10.6060 -1.9744 -0.4572 C 0 0 0 0 0 0 9.8332 -0.8010 -0.5397 C 0 0 0 0 0 0 8.4558 -0.7834 -0.2167 C 0 0 0 0 0 0 7.8800 -2.0257 0.2007 C 0 0 0 0 0 0 8.6435 -3.2048 0.2871 C 0 0 0 0 0 0 6.1718 -1.8322 0.5648 S 0 0 0 0 0 0 6.2297 -0.1337 0.1554 C 0 0 0 0 0 0 7.4820 0.2867 -0.2316 C 0 0 0 0 0 0 7.9521 1.8528 -0.7122 Cl 0 0 0 0 0 0 4.9690 0.6227 0.3227 C 0 0 0 0 0 0 5.0051 1.7801 0.7365 O 0 0 0 0 0 0 3.8630 -0.0360 -0.0668 N 0 0 0 0 0 0 2.5366 0.2834 -0.0561 C 0 0 0 0 0 0 1.7775 -0.6203 -0.6626 N 0 0 0 0 0 0 0.4533 -0.3951 -0.6912 C 0 0 0 0 0 0 -0.1137 0.7369 -0.0999 C 0 0 0 0 0 0 0.7752 1.6188 0.5220 C 0 0 0 0 0 0 2.0933 1.3805 0.5444 N 0 0 0 0 0 0 11.2657 -4.5435 1.0492 H 0 0 0 0 0 0 10.2353 -5.3283 -0.1552 H 0 0 0 0 0 0 11.6608 -4.4285 -0.6698 H 0 0 0 0 0 0 11.6568 -1.9423 -0.7105 H 0 0 0 0 0 0 10.2959 0.1220 -0.8560 H 0 0 0 0 0 0 8.1725 -4.1213 0.6110 H 0 0 0 0 0 0 4.0357 -0.9508 -0.4421 H 0 0 0 0 0 0 -0.1597 -1.1305 -1.1911 H 0 0 0 0 0 0 -1.1770 0.9215 -0.1204 H 0 0 0 0 0 0 0.4272 2.5184 1.0079 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 M END > ZINC00475429 > -98.6215 > 8.77196e-05 > 1 > ZINC00475429-284 $$$$ ZINC00475503 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 3.4210 2.4927 0.3275 C 0 0 0 0 0 0 2.2472 1.5569 0.0811 C 0 0 0 0 0 0 2.5141 0.1777 -0.0513 C 0 0 0 0 0 0 1.4713 -0.7435 -0.2529 C 0 0 0 0 0 0 0.1324 -0.2976 -0.3293 C 0 0 0 0 0 0 -0.1337 1.0796 -0.1915 C 0 0 0 0 0 0 0.9036 2.0210 0.0023 C 0 0 0 0 0 0 0.5398 3.4489 0.1220 N 0 3 0 0 0 0 -0.5259 3.7166 0.6680 O 0 0 0 0 0 0 1.2898 4.2950 -0.3526 O 0 5 0 0 0 0 -0.9825 -1.1622 -0.5122 N 0 0 0 0 0 0 -1.0239 -2.4439 -0.9121 C 0 0 0 0 0 0 -0.0468 -3.1261 -1.2125 O 0 0 0 0 0 0 -2.3801 -3.0172 -0.9893 C 0 0 0 0 0 0 -2.7936 -4.2731 -1.3543 C 0 0 0 0 0 0 -4.2138 -4.2882 -1.2511 C 0 0 0 0 0 0 -4.5425 -3.0347 -0.8310 C 0 0 0 0 0 0 -3.4569 -2.2385 -0.6625 O 0 0 0 0 0 0 -6.4228 -2.3889 -0.4853 Br 0 0 0 0 0 0 3.6327 3.0821 -0.5653 H 0 0 0 0 0 0 3.2102 3.1749 1.1517 H 0 0 0 0 0 0 4.3256 1.9405 0.5840 H 0 0 0 0 0 0 3.5288 -0.1898 0.0079 H 0 0 0 0 0 0 1.7284 -1.7892 -0.3350 H 0 0 0 0 0 0 -1.1518 1.4381 -0.2447 H 0 0 0 0 0 0 -1.8951 -0.7615 -0.3559 H 0 0 0 0 0 0 -2.1384 -5.0775 -1.6579 H 0 0 0 0 0 0 -4.8991 -5.0979 -1.4546 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00475503 > 16.4036 > 4.83618e-05 > 1 > ZINC00475503-285 $$$$ ZINC00476756 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.7826 -3.4706 2.0526 C 0 0 0 0 0 0 2.6175 -4.2121 1.7504 C 0 0 0 0 0 0 1.4396 -3.4982 1.4811 C 0 0 0 0 0 0 1.4062 -2.1195 1.5089 C 0 0 0 0 0 0 2.5480 -1.3591 1.8066 C 0 0 0 0 0 0 3.7528 -2.0506 2.0805 C 0 0 0 0 0 0 5.0166 -1.2754 2.3976 C 0 0 0 0 0 0 6.0775 -1.6009 1.4596 N 0 0 0 0 0 0 7.3470 -1.2146 1.6115 C 0 0 0 0 0 0 7.7386 -0.5370 2.5565 O 0 0 0 0 0 0 8.2917 -1.6760 0.5441 C 0 0 0 0 0 0 7.9504 -1.4758 -0.8140 C 0 0 0 0 0 0 8.8489 -1.8283 -1.8370 C 0 0 0 0 0 0 10.1018 -2.3778 -1.5131 C 0 0 0 0 0 0 10.4504 -2.5820 -0.1641 C 0 0 0 0 0 0 9.5521 -2.2455 0.8739 C 0 0 0 0 0 0 9.9424 -2.5297 2.2669 N 0 3 0 0 0 0 11.0461 -2.1417 2.6331 O 0 0 0 0 0 0 9.1829 -3.2128 2.9471 O 0 5 0 0 0 0 8.4166 -1.5756 -3.4860 Cl 0 0 0 0 0 0 0.1538 -1.6889 1.2142 O 0 0 0 0 0 0 -0.6109 -2.8484 1.0030 C 0 0 0 0 0 0 0.2091 -3.9769 1.1688 O 0 0 0 0 0 0 4.7016 -3.9959 2.2716 H 0 0 0 0 0 0 2.6273 -5.2919 1.7293 H 0 0 0 0 0 0 2.4962 -0.2803 1.8214 H 0 0 0 0 0 0 4.8268 -0.2009 2.3719 H 0 0 0 0 0 0 5.3310 -1.5166 3.4153 H 0 0 0 0 0 0 5.8338 -2.1749 0.6683 H 0 0 0 0 0 0 7.0051 -1.0247 -1.0802 H 0 0 0 0 0 0 10.7939 -2.6428 -2.2995 H 0 0 0 0 0 0 11.4111 -3.0108 0.0840 H 0 0 0 0 0 0 -1.0200 -2.8383 -0.0080 H 0 0 0 0 0 0 -1.4297 -2.8826 1.7228 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00476756 > -4.95753 > 0.00015103 > 1 > ZINC00476756-286 $$$$ ZINC00480374 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.7172 -8.9829 -0.4053 C 0 0 0 0 0 0 0.1366 -7.8524 -0.3860 O 0 0 0 0 0 0 1.4667 -8.0388 -0.4033 C 0 0 0 0 0 0 2.0118 -9.1416 -0.4334 O 0 0 0 0 0 0 2.2310 -6.7945 -0.3821 C 0 0 0 0 0 0 3.5927 -6.6364 -0.3910 C 0 0 0 0 0 0 3.9835 -5.2673 -0.3654 C 0 0 0 0 0 0 2.9322 -4.3834 -0.3319 C 0 0 0 0 0 0 1.4073 -5.2490 -0.3432 S 0 0 0 0 0 0 2.9221 -2.9012 -0.3025 C 0 0 0 0 0 0 3.9956 -2.3047 -0.3866 O 0 0 0 0 0 0 1.7280 -2.2988 -0.1475 N 0 0 0 0 0 0 1.4163 -0.9132 -0.0889 C 0 0 0 0 0 0 2.2694 0.1060 -0.5798 C 0 0 0 0 0 0 1.8796 1.4574 -0.5018 C 0 0 0 0 0 0 0.6366 1.8036 0.0572 C 0 0 0 0 0 0 -0.2209 0.7970 0.5362 C 0 0 0 0 0 0 0.1654 -0.5554 0.4598 C 0 0 0 0 0 0 0.2632 3.1020 0.1302 F 0 0 0 0 0 0 5.3108 -4.9393 -0.3760 O 0 0 0 0 0 0 -0.5570 -9.5753 -1.3072 H 0 0 0 0 0 0 -0.5405 -9.6181 0.4637 H 0 0 0 0 0 0 -1.7589 -8.6631 -0.3879 H 0 0 0 0 0 0 4.3077 -7.4467 -0.4166 H 0 0 0 0 0 0 0.9521 -2.9274 -0.0144 H 0 0 0 0 0 0 3.2249 -0.1221 -1.0276 H 0 0 0 0 0 0 2.5335 2.2319 -0.8740 H 0 0 0 0 0 0 -1.1755 1.0683 0.9618 H 0 0 0 0 0 0 -0.5082 -1.3120 0.8343 H 0 0 0 0 0 0 5.3590 -3.9879 -0.3804 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00480374 > 1.39647 > 0.000112398 > 1 > ZINC00480374-287 $$$$ ZINC00480523 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.7198 -8.9778 -0.4041 C 0 0 0 0 0 0 0.1355 -7.8485 -0.3851 O 0 0 0 0 0 0 1.4654 -8.0367 -0.4020 C 0 0 0 0 0 0 2.0090 -9.1403 -0.4312 O 0 0 0 0 0 0 2.2314 -6.7934 -0.3811 C 0 0 0 0 0 0 3.5933 -6.6371 -0.3896 C 0 0 0 0 0 0 3.9859 -5.2685 -0.3645 C 0 0 0 0 0 0 2.9358 -4.3833 -0.3318 C 0 0 0 0 0 0 1.4098 -5.2468 -0.3432 S 0 0 0 0 0 0 2.9277 -2.9010 -0.3031 C 0 0 0 0 0 0 4.0020 -2.3060 -0.3873 O 0 0 0 0 0 0 1.7344 -2.2970 -0.1486 N 0 0 0 0 0 0 1.4246 -0.9109 -0.0907 C 0 0 0 0 0 0 2.2786 0.1066 -0.5829 C 0 0 0 0 0 0 1.8912 1.4587 -0.5058 C 0 0 0 0 0 0 0.6488 1.8074 0.0542 C 0 0 0 0 0 0 -0.2099 0.8019 0.5346 C 0 0 0 0 0 0 0.1748 -0.5510 0.4586 C 0 0 0 0 0 0 0.1756 3.4629 0.1467 Cl 0 0 0 0 0 0 5.3137 -4.9423 -0.3748 O 0 0 0 0 0 0 -0.5601 -9.5709 -1.3057 H 0 0 0 0 0 0 -0.5442 -9.6129 0.4653 H 0 0 0 0 0 0 -1.7610 -8.6566 -0.3872 H 0 0 0 0 0 0 4.3072 -7.4484 -0.4146 H 0 0 0 0 0 0 0.9576 -2.9244 -0.0152 H 0 0 0 0 0 0 3.2334 -0.1234 -1.0314 H 0 0 0 0 0 0 2.5483 2.2299 -0.8799 H 0 0 0 0 0 0 -1.1646 1.0716 0.9615 H 0 0 0 0 0 0 -0.4995 -1.3066 0.8341 H 0 0 0 0 0 0 5.3631 -3.9910 -0.3798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00480523 > 2.04327 > 0.000116686 > 1 > ZINC00480523-288 $$$$ ZINC00482644 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -4.6769 0.2105 0.0280 C 0 0 0 0 0 0 -3.8251 1.3357 0.2404 C 0 0 0 0 0 0 -2.5063 1.0779 -0.0336 C 0 0 0 0 0 0 -2.2919 -0.5731 -0.5829 S 0 0 0 0 0 0 -3.9974 -0.8952 -0.4138 C 0 0 0 0 0 0 -1.3302 1.9741 0.0477 C 0 0 0 0 0 0 -1.5061 3.1806 0.2101 O 0 0 0 0 0 0 -0.1257 1.3790 -0.0018 N 0 0 0 0 0 0 1.1236 1.9202 0.0103 C 0 0 0 0 0 0 2.3073 1.2019 0.1355 C 0 0 0 0 0 0 3.4574 2.0530 0.0557 C 0 0 0 0 0 0 3.1553 3.3550 -0.0940 C 0 0 0 0 0 0 1.4550 3.6490 -0.1725 S 0 0 0 0 0 0 4.3066 4.2682 -0.2036 C 0 0 0 0 0 0 5.4961 3.2780 -0.2752 C 0 0 0 0 0 0 4.9388 1.8663 0.0697 C 0 0 0 0 0 0 2.3585 -0.2867 0.2897 C 0 0 0 0 0 0 1.4861 -1.0419 -0.1289 O 0 0 0 0 0 0 3.3789 -0.7550 0.9968 N 0 0 0 0 0 0 -5.7426 0.2554 0.2025 H 0 0 0 0 0 0 -4.1929 2.2925 0.5827 H 0 0 0 0 0 0 -4.3886 -1.8734 -0.6552 H 0 0 0 0 0 0 -0.1483 0.3695 -0.0754 H 0 0 0 0 0 0 4.2382 4.8994 -1.0904 H 0 0 0 0 0 0 4.3684 4.9086 0.6770 H 0 0 0 0 0 0 5.8724 3.2634 -1.2990 H 0 0 0 0 0 0 6.3271 3.5730 0.3662 H 0 0 0 0 0 0 5.2644 1.1198 -0.6559 H 0 0 0 0 0 0 5.2819 1.5552 1.0564 H 0 0 0 0 0 0 4.0418 -0.1106 1.3920 H 0 0 0 0 0 0 3.4297 -1.7474 1.1581 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC00482644 > 14.8872 > 9.78733e-05 > 1 > ZINC00482644-289 $$$$ ZINC00483927 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -7.1393 -0.4262 0.6469 C 0 0 0 0 0 0 -8.4323 -0.9963 0.7027 C 0 0 0 0 0 0 -8.6131 -2.2666 0.1351 C 0 0 0 0 0 0 -7.5712 -2.9500 -0.4553 C 0 0 0 0 0 0 -6.2786 -2.4080 -0.5237 C 0 0 0 0 0 0 -6.0613 -1.1193 0.0243 C 0 0 0 0 0 0 -4.6846 -0.5234 -0.0251 C 0 0 0 0 0 0 -3.6901 -1.2421 0.0306 O 0 0 0 0 0 0 -4.6598 0.8067 -0.1983 N 0 0 0 0 0 0 -3.5548 1.7014 -0.2356 C 0 0 0 0 0 0 -2.2199 1.2986 -0.4899 C 0 0 0 0 0 0 -1.1688 2.2451 -0.5242 C 0 0 0 0 0 0 -1.4710 3.6091 -0.3056 C 0 0 0 0 0 0 -2.7960 4.0191 -0.0652 C 0 0 0 0 0 0 -3.8346 3.0712 -0.0341 C 0 0 0 0 0 0 -5.4541 3.6021 0.2574 Cl 0 0 0 0 0 0 0.2212 1.8187 -0.7889 N 0 3 0 0 0 0 0.4328 0.6333 -1.0192 O 0 0 0 0 0 0 1.0993 2.6753 -0.7702 O 0 5 0 0 0 0 -8.0147 -4.1478 -0.9127 O 0 0 0 0 0 0 -9.3795 -4.2024 -0.5856 C 0 0 0 0 0 0 -9.7439 -3.0132 0.0678 O 0 0 0 0 0 0 -6.9840 0.5419 1.1009 H 0 0 0 0 0 0 -9.2562 -0.4798 1.1727 H 0 0 0 0 0 0 -5.4729 -2.9628 -0.9835 H 0 0 0 0 0 0 -5.5677 1.2457 -0.2217 H 0 0 0 0 0 0 -1.9778 0.2619 -0.6705 H 0 0 0 0 0 0 -0.6828 4.3485 -0.3276 H 0 0 0 0 0 0 -3.0175 5.0644 0.0950 H 0 0 0 0 0 0 -9.5633 -5.0526 0.0725 H 0 0 0 0 0 0 -9.9697 -4.3166 -1.4956 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00483927 > 15.4913 > 0.000107645 > 1 > ZINC00483927-290 $$$$ ZINC00493301 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.4003 0.9527 -2.4614 C 0 0 0 0 0 0 -2.9855 0.5066 -1.1468 C 0 0 0 0 0 0 -4.1610 -0.2012 -1.0824 C 0 0 0 0 0 0 -4.6303 -0.5181 0.5591 S 0 0 0 0 0 0 -3.2243 0.3072 1.1947 C 0 0 0 0 0 0 -2.4252 0.7612 0.1599 C 0 0 0 0 0 0 -1.1300 1.4742 0.4240 C 0 0 0 0 0 0 -0.9414 2.1921 1.4019 O 0 0 0 0 0 0 -0.1362 1.1956 -0.4099 N 0 0 0 0 0 0 -2.9849 0.4858 2.5231 N 0 0 0 0 0 0 -3.5141 -0.1357 3.5893 C 0 0 0 0 0 0 -4.3855 -1.0023 3.5448 O 0 0 0 0 0 0 -2.9991 0.3534 4.9155 C 0 0 0 0 0 0 -1.6732 0.8308 5.0607 C 0 0 0 0 0 0 -1.2079 1.2702 6.3165 C 0 0 0 0 0 0 -2.0559 1.2281 7.4391 C 0 0 0 0 0 0 -3.3699 0.7419 7.3075 C 0 0 0 0 0 0 -3.8369 0.3028 6.0525 C 0 0 0 0 0 0 -1.4828 1.7658 8.9743 Cl 0 0 0 0 0 0 -5.0223 -0.6755 -2.2076 C 0 0 0 0 0 0 -1.6606 0.2417 -2.8287 H 0 0 0 0 0 0 -3.1647 1.0503 -3.2325 H 0 0 0 0 0 0 -1.9247 1.9304 -2.3818 H 0 0 0 0 0 0 -0.2896 0.5418 -1.1592 H 0 0 0 0 0 0 0.7621 1.6180 -0.2410 H 0 0 0 0 0 0 -2.2833 1.1822 2.7371 H 0 0 0 0 0 0 -0.9970 0.8600 4.2180 H 0 0 0 0 0 0 -0.1974 1.6369 6.4221 H 0 0 0 0 0 0 -4.0186 0.7031 8.1702 H 0 0 0 0 0 0 -4.8457 -0.0758 5.9599 H 0 0 0 0 0 0 -4.4339 -1.2140 -2.9505 H 0 0 0 0 0 0 -5.8007 -1.3503 -1.8499 H 0 0 0 0 0 0 -5.5117 0.1640 -2.7015 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00493301 > -5.66718 > 6.00998e-05 > 1 > ZINC00493301-291 $$$$ ZINC00502347 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.5950 2.6926 2.6602 C 0 0 0 0 0 0 4.1207 2.4869 1.2550 C 0 0 0 0 0 0 3.4415 1.8738 0.2608 C 0 0 0 0 0 0 4.0586 1.7297 -1.0687 C 0 0 0 0 0 0 3.4974 1.1413 -1.9921 O 0 0 0 0 0 0 5.3947 2.3130 -1.2213 C 0 0 0 0 0 0 5.9758 2.9064 -0.1613 C 0 0 0 0 0 0 5.3858 3.0023 1.0781 O 0 0 0 0 0 0 2.1805 1.3685 0.4386 O 0 0 0 0 0 0 1.1421 2.1794 0.1600 C 0 0 0 0 0 0 1.2362 3.3657 -0.1555 O 0 0 0 0 0 0 -0.0205 1.4394 0.3049 N 0 0 0 0 0 0 -1.3630 1.8554 0.0995 C 0 0 0 0 0 0 -2.3375 0.8450 -0.0392 C 0 0 0 0 0 0 -3.6908 1.1815 -0.2329 C 0 0 0 0 0 0 -4.0876 2.5311 -0.2824 C 0 0 0 0 0 0 -3.1223 3.5507 -0.1338 C 0 0 0 0 0 0 -1.7678 3.2123 0.0587 C 0 0 0 0 0 0 -3.5761 5.2176 -0.1770 Cl 0 0 0 0 0 0 -5.7570 2.9075 -0.5188 Cl 0 0 0 0 0 0 3.1801 1.7650 3.0548 H 0 0 0 0 0 0 4.3914 3.0227 3.3277 H 0 0 0 0 0 0 2.8117 3.4511 2.6603 H 0 0 0 0 0 0 5.8812 2.2538 -2.1831 H 0 0 0 0 0 0 6.9546 3.3630 -0.1824 H 0 0 0 0 0 0 0.1418 0.4659 0.5081 H 0 0 0 0 0 0 -2.0568 -0.1980 -0.0058 H 0 0 0 0 0 0 -4.4308 0.4029 -0.3443 H 0 0 0 0 0 0 -1.0610 4.0188 0.1792 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 M END > ZINC00502347 > -8.46306 > 0.000119763 > 1 > ZINC00502347-292 $$$$ ZINC00508207 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.4935 -1.4314 0.5213 C 0 0 0 0 0 0 -2.5529 -0.4483 0.3803 N 0 0 0 0 0 0 -2.4917 0.9174 0.1471 C 0 0 0 0 0 0 -3.7757 1.3690 0.0688 C 0 0 0 0 0 0 -4.5860 0.2186 0.2448 C 0 0 0 0 0 0 -3.8427 -0.8676 0.4519 N 0 0 0 0 0 0 -4.2528 2.7413 -0.1204 N 0 3 0 0 0 0 -5.3005 2.8881 -0.7383 O 0 0 0 0 0 0 -3.6243 3.6516 0.4079 O 0 5 0 0 0 0 -1.2746 1.7359 -0.0422 C 0 0 0 0 0 0 -1.2240 2.5740 -0.9386 O 0 0 0 0 0 0 -0.2860 1.5071 0.8368 N 0 0 0 0 0 0 1.0117 2.0855 0.9117 C 0 0 0 0 0 0 1.3592 3.3260 0.3201 C 0 0 0 0 0 0 2.6650 3.8368 0.4548 C 0 0 0 0 0 0 3.6318 3.1211 1.1848 C 0 0 0 0 0 0 3.2912 1.8949 1.7863 C 0 0 0 0 0 0 1.9870 1.3812 1.6540 C 0 0 0 0 0 0 1.5920 -0.1247 2.4062 Cl 0 0 0 0 0 0 3.0814 5.3447 -0.2696 Cl 0 0 0 0 0 0 -1.1208 -1.4299 1.5456 H 0 0 0 0 0 0 -1.8724 -2.4283 0.2901 H 0 0 0 0 0 0 -0.6756 -1.2093 -0.1649 H 0 0 0 0 0 0 -5.6639 0.1421 0.2532 H 0 0 0 0 0 0 -0.4564 0.7644 1.4986 H 0 0 0 0 0 0 0.6418 3.9121 -0.2347 H 0 0 0 0 0 0 4.6319 3.5173 1.2859 H 0 0 0 0 0 0 4.0312 1.3474 2.3514 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00508207 > -5.84373 > 0.00012144 > 1 > ZINC00508207-293 $$$$ ZINC00508339 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.7460 0.9920 -1.2326 C 0 0 0 0 0 0 2.3630 2.0660 -0.3338 N 0 0 0 0 0 0 1.1238 2.3768 0.2084 C 0 0 0 0 0 0 1.3155 3.4674 1.0158 C 0 0 0 0 0 0 2.6983 3.7688 0.9138 C 0 0 0 0 0 0 3.3177 2.9357 0.0858 N 0 0 0 0 0 0 0.3643 4.1910 1.8623 N 0 3 0 0 0 0 0.7433 4.5222 2.9773 O 0 0 0 0 0 0 -0.7356 4.4667 1.3959 O 0 5 0 0 0 0 -0.1162 1.5714 0.0235 C 0 0 0 0 0 0 -0.0259 0.3610 -0.1724 O 0 0 0 0 0 0 -1.2874 2.2311 0.0053 N 0 0 0 0 0 0 -2.6055 1.7241 -0.1469 C 0 0 0 0 0 0 -2.9097 0.5108 -0.8122 C 0 0 0 0 0 0 -4.2472 0.0878 -0.9395 C 0 0 0 0 0 0 -5.2900 0.8725 -0.4147 C 0 0 0 0 0 0 -4.9964 2.0850 0.2349 C 0 0 0 0 0 0 -3.6603 2.5112 0.3640 C 0 0 0 0 0 0 -7.2056 0.2641 -0.6005 Br 0 0 0 0 0 0 2.0559 0.9480 -2.0754 H 0 0 0 0 0 0 3.7554 1.1522 -1.6140 H 0 0 0 0 0 0 2.7174 0.0411 -0.6998 H 0 0 0 0 0 0 3.2600 4.5521 1.4023 H 0 0 0 0 0 0 -1.2298 3.2130 0.2517 H 0 0 0 0 0 0 -2.1368 -0.1102 -1.2401 H 0 0 0 0 0 0 -4.4761 -0.8395 -1.4435 H 0 0 0 0 0 0 -5.8002 2.6865 0.6332 H 0 0 0 0 0 0 -3.4554 3.4460 0.8668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00508339 > -3.8775 > 0.000121182 > 1 > ZINC00508339-294 $$$$ ZINC00509850 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -5.2796 9.5017 -1.1148 C 0 0 0 0 0 0 -6.4440 10.2948 -1.0972 C 0 0 0 0 0 0 -7.0145 10.6840 0.1291 C 0 0 0 0 0 0 -6.4214 10.2793 1.3396 C 0 0 0 0 0 0 -5.2570 9.4862 1.3255 C 0 0 0 0 0 0 -4.6814 9.0958 0.0974 C 0 0 0 0 0 0 -3.4303 8.2389 0.0804 C 0 0 0 0 0 0 -3.7599 6.7394 0.0746 C 0 0 0 0 0 0 -2.5442 5.9340 0.0584 N 0 0 0 0 0 0 -2.5447 4.5927 0.0503 C 0 0 0 0 0 0 -3.5965 3.9589 0.0562 O 0 0 0 0 0 0 -1.2170 3.9750 0.0342 C 0 0 0 0 0 0 -1.1236 2.5309 0.0243 C 0 0 0 0 0 0 0.0724 1.9196 0.0095 C 0 0 0 0 0 0 1.3337 2.7037 0.0029 C 0 0 0 0 0 0 2.4449 2.1795 -0.0105 O 0 0 0 0 0 0 1.1823 4.0750 0.0128 O 0 0 0 0 0 0 -0.0605 4.6733 0.0280 C 0 0 0 0 0 0 0.0343 -0.0622 -0.0025 Br 0 0 0 0 0 0 -8.1325 11.4463 0.1443 F 0 0 0 0 0 0 -4.8525 9.2069 -2.0625 H 0 0 0 0 0 0 -6.9048 10.6070 -2.0226 H 0 0 0 0 0 0 -6.8650 10.5797 2.2774 H 0 0 0 0 0 0 -4.8124 9.1794 2.2614 H 0 0 0 0 0 0 -2.8206 8.4888 0.9500 H 0 0 0 0 0 0 -2.8373 8.4991 -0.7976 H 0 0 0 0 0 0 -4.3689 6.4921 -0.7972 H 0 0 0 0 0 0 -4.3523 6.4817 0.9549 H 0 0 0 0 0 0 -1.6615 6.4158 0.0531 H 0 0 0 0 0 0 -2.0234 1.9314 0.0288 H 0 0 0 0 0 0 0.0301 5.7488 0.0339 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 18 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 M END > ZINC00509850 > 5.20967 > 0.00015651 > 1 > ZINC00509850-295 $$$$ ZINC00509856 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.9172 5.4631 0.4868 C 0 0 0 0 0 0 3.5181 5.4370 -0.0919 C 0 0 0 0 0 0 3.0835 6.4677 -0.9480 C 0 0 0 0 0 0 1.7842 6.4330 -1.4864 C 0 0 0 0 0 0 0.9183 5.3655 -1.1833 C 0 0 0 0 0 0 1.3517 4.3089 -0.3425 C 0 0 0 0 0 0 2.6495 4.3695 0.2122 C 0 0 0 0 0 0 0.5018 3.1371 -0.0674 C 0 0 0 0 0 0 0.8025 1.7374 -0.0704 C 0 0 0 0 0 0 -0.3393 1.1017 0.3218 C 0 0 0 0 0 0 -1.2778 2.0944 0.4847 N 0 0 0 0 0 0 -2.2400 1.9500 0.7685 H 0 0 0 0 0 0 -0.7842 3.3269 0.2354 N 0 0 0 0 0 0 2.0754 1.0421 -0.3884 C 0 0 0 0 0 0 2.3921 0.0170 0.2154 O 0 0 0 0 0 0 2.9453 1.6057 -1.4605 C 0 0 0 0 0 0 2.4029 2.2637 -2.5904 C 0 0 0 0 0 0 3.2521 2.8110 -3.5727 C 0 0 0 0 0 0 4.6484 2.6905 -3.4452 C 0 0 0 0 0 0 5.1960 2.0140 -2.3393 C 0 0 0 0 0 0 4.3483 1.4699 -1.3538 C 0 0 0 0 0 0 5.6874 3.3657 -4.6443 Cl 0 0 0 0 0 0 -0.3384 5.3694 -1.7148 O 0 0 0 0 0 0 4.9177 5.0983 1.5143 H 0 0 0 0 0 0 5.5786 4.8293 -0.1047 H 0 0 0 0 0 0 5.3234 6.4751 0.4892 H 0 0 0 0 0 0 3.7392 7.2902 -1.1941 H 0 0 0 0 0 0 1.4482 7.2288 -2.1350 H 0 0 0 0 0 0 2.9880 3.5791 0.8655 H 0 0 0 0 0 0 -0.5521 0.0532 0.4780 H 0 0 0 0 0 0 1.3335 2.3696 -2.7072 H 0 0 0 0 0 0 2.8327 3.3288 -4.4231 H 0 0 0 0 0 0 6.2678 1.9158 -2.2474 H 0 0 0 0 0 0 4.7792 0.9551 -0.5061 H 0 0 0 0 0 0 -0.8819 4.7533 -1.2309 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC00509856 > 29.625 > 0.000114238 > 1 > ZINC00509856-296 $$$$ ZINC00509856 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.9183 5.5074 0.4483 C 0 0 0 0 0 0 3.4884 5.4845 -0.0512 C 0 0 0 0 0 0 2.9559 6.5857 -0.7466 C 0 0 0 0 0 0 1.6261 6.5499 -1.2017 C 0 0 0 0 0 0 0.8244 5.4119 -0.9774 C 0 0 0 0 0 0 1.3544 4.2834 -0.2948 C 0 0 0 0 0 0 2.6839 4.3519 0.1799 C 0 0 0 0 0 0 0.5685 3.0644 -0.0583 C 0 0 0 0 0 0 0.8664 1.7242 -0.0373 C 0 0 0 0 0 0 -0.3335 1.0667 0.3497 C 0 0 0 0 0 0 -1.3360 1.9230 0.4961 N 0 0 0 0 0 0 -1.3082 3.9892 0.2275 H 0 0 0 0 0 0 -0.7743 3.1270 0.2448 N 0 0 0 0 0 0 2.1436 1.0269 -0.3244 C 0 0 0 0 0 0 2.4987 0.0560 0.3430 O 0 0 0 0 0 0 2.9845 1.5432 -1.4448 C 0 0 0 0 0 0 2.4105 2.1604 -2.5822 C 0 0 0 0 0 0 3.2309 2.6585 -3.6139 C 0 0 0 0 0 0 4.6299 2.5337 -3.5256 C 0 0 0 0 0 0 5.2088 1.9013 -2.4095 C 0 0 0 0 0 0 4.3896 1.4038 -1.3763 C 0 0 0 0 0 0 5.6330 3.1520 -4.7844 Cl 0 0 0 0 0 0 -0.4645 5.4266 -1.4349 O 0 0 0 0 0 0 4.9380 5.5549 1.5375 H 0 0 0 0 0 0 5.4443 4.6052 0.1338 H 0 0 0 0 0 0 5.4637 6.3676 0.0591 H 0 0 0 0 0 0 3.5602 7.4629 -0.9293 H 0 0 0 0 0 0 1.2310 7.4082 -1.7248 H 0 0 0 0 0 0 3.0990 3.5185 0.7265 H 0 0 0 0 0 0 -0.5110 0.0105 0.4962 H 0 0 0 0 0 0 1.3377 2.2627 -2.6690 H 0 0 0 0 0 0 2.7877 3.1377 -4.4746 H 0 0 0 0 0 0 6.2823 1.7984 -2.3474 H 0 0 0 0 0 0 4.8437 0.9196 -0.5226 H 0 0 0 0 0 0 -0.6682 6.1829 -1.9648 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 23 35 1 0 0 0 M END > ZINC00509856 > 28.2309 > 0.00030871 > 1 > ZINC00509856-297 $$$$ ZINC00510493 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.5740 -5.4891 -0.1767 C 0 0 0 0 0 0 1.8313 -4.1935 -0.0622 C 0 0 0 0 0 0 2.2711 -2.8871 -0.4277 C 0 0 0 0 0 0 1.2028 -2.1006 -0.1083 C 0 0 0 0 0 0 0.2132 -2.9065 0.4061 N 0 0 0 0 0 0 -0.7004 -2.6172 0.7255 H 0 0 0 0 0 0 0.5994 -4.1982 0.4363 N 0 0 0 0 0 0 1.1451 -0.6321 -0.2941 C 0 0 0 0 0 0 2.0769 -0.0102 -0.8070 O 0 0 0 0 0 0 0.0431 -0.0065 0.1271 N 0 0 0 0 0 0 -0.0661 1.3823 -0.0179 N 0 0 0 0 0 0 -1.1539 2.0032 0.4428 C 0 0 0 0 0 0 -2.0609 1.3879 1.0028 O 0 0 0 0 0 0 -1.1915 3.4879 0.2355 C 0 0 0 0 0 0 -0.0762 4.2710 0.6173 C 0 0 0 0 0 0 -0.0930 5.6700 0.4572 C 0 0 0 0 0 0 -1.2278 6.3004 -0.0845 C 0 0 0 0 0 0 -2.3419 5.5297 -0.4662 C 0 0 0 0 0 0 -2.3325 4.1293 -0.3101 C 0 0 0 0 0 0 -3.9560 3.0958 -0.9376 Br 0 0 0 0 0 0 2.6934 -5.9575 0.8002 H 0 0 0 0 0 0 2.0397 -6.1889 -0.8192 H 0 0 0 0 0 0 3.5673 -5.3395 -0.5992 H 0 0 0 0 0 0 3.2125 -2.5718 -0.8540 H 0 0 0 0 0 0 -0.7771 -0.3955 0.5718 H 0 0 0 0 0 0 0.7288 1.7817 -0.5020 H 0 0 0 0 0 0 0.7961 3.8030 1.0515 H 0 0 0 0 0 0 0.7620 6.2608 0.7557 H 0 0 0 0 0 0 -1.2455 7.3739 -0.2077 H 0 0 0 0 0 0 -3.2124 6.0112 -0.8876 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 M END > ZINC00510493 > -6.08745 > 0.000190343 > 1 > ZINC00510493-298 $$$$ ZINC00510579 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 2.1385 6.9486 0.2872 C 0 0 0 0 0 0 1.5854 5.5829 0.0182 C 0 0 0 0 0 0 2.2415 4.3232 0.1486 C 0 0 0 0 0 0 1.2751 3.4335 -0.2184 C 0 0 0 0 0 0 0.1444 4.1397 -0.5568 N 0 0 0 0 0 0 -0.7112 3.7613 -0.9357 H 0 0 0 0 0 0 0.3299 5.4664 -0.4044 N 0 0 0 0 0 0 1.4371 1.9626 -0.2508 C 0 0 0 0 0 0 2.5541 1.4531 -0.3321 O 0 0 0 0 0 0 0.3071 1.2493 -0.1190 N 0 0 0 0 0 0 0.2558 -0.1051 -0.1500 N 0 0 0 0 0 0 -0.8816 -0.6616 0.0639 C 0 0 0 0 0 0 -1.0691 -2.0911 0.0558 C 0 0 0 0 0 0 -2.2386 -2.7820 0.2775 C 0 0 0 0 0 0 -2.0797 -4.1990 0.1974 C 0 0 0 0 0 0 -0.7870 -4.5395 -0.0841 C 0 0 0 0 0 0 0.2727 -3.1764 -0.2601 S 0 0 0 0 0 0 -0.1353 -6.4398 -0.2840 Br 0 0 0 0 0 0 2.1157 7.5622 -0.6133 H 0 0 0 0 0 0 1.5583 7.4602 1.0549 H 0 0 0 0 0 0 3.1719 6.8960 0.6288 H 0 0 0 0 0 0 3.2515 4.0991 0.4606 H 0 0 0 0 0 0 -0.5605 1.7271 0.0560 H 0 0 0 0 0 0 -1.7697 -0.0605 0.2660 H 0 0 0 0 0 0 -3.1946 -2.3270 0.4927 H 0 0 0 0 0 0 -2.8900 -4.8980 0.3438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 M END > ZINC00510579 > 11.5592 > 8.55318e-05 > 1 > ZINC00510579-299 $$$$ ZINC00513749 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.9965 4.1975 -1.1003 C 0 0 0 0 0 0 2.1701 4.2299 0.0524 O 0 0 0 0 0 0 1.0835 3.3973 -0.0325 C 0 0 0 0 0 0 1.1728 2.0599 0.4135 C 0 0 0 0 0 0 0.0509 1.2135 0.3363 C 0 0 0 0 0 0 -1.1771 1.6913 -0.1691 C 0 0 0 0 0 0 -1.2618 3.0281 -0.6224 C 0 0 0 0 0 0 -0.1411 3.8771 -0.5480 C 0 0 0 0 0 0 -0.2857 5.5069 -1.0997 Cl 0 0 0 0 0 0 -2.3516 0.7635 -0.2593 C 0 0 0 0 0 0 -2.1775 -0.4333 -0.4727 O 0 0 0 0 0 0 -3.5431 1.3398 -0.0304 N 0 0 0 0 0 0 -4.8489 0.7626 -0.0939 C 0 0 0 0 0 0 -5.0717 -0.6088 0.1876 C 0 0 0 0 0 0 -6.3693 -1.1519 0.1418 C 0 0 0 0 0 0 -7.4667 -0.3331 -0.1764 C 0 0 0 0 0 0 -7.2641 1.0331 -0.4441 C 0 0 0 0 0 0 -5.9670 1.5871 -0.4011 C 0 0 0 0 0 0 -5.8166 3.0091 -0.6860 C 0 0 0 0 0 0 -5.6872 4.1364 -0.9092 N 0 0 0 0 0 0 2.6518 1.4429 1.0574 Cl 0 0 0 0 0 0 3.3999 3.1990 -1.2743 H 0 0 0 0 0 0 2.4502 4.5122 -1.9905 H 0 0 0 0 0 0 3.8367 4.8785 -0.9655 H 0 0 0 0 0 0 0.1352 0.1886 0.6710 H 0 0 0 0 0 0 -2.1774 3.4182 -1.0437 H 0 0 0 0 0 0 -3.5030 2.3365 0.1153 H 0 0 0 0 0 0 -4.2572 -1.2678 0.4511 H 0 0 0 0 0 0 -6.5204 -2.2007 0.3548 H 0 0 0 0 0 0 -8.4626 -0.7519 -0.2112 H 0 0 0 0 0 0 -8.1133 1.6581 -0.6840 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 3 0 0 0 M END > ZINC00513749 > 20.7993 > 8.5409e-05 > 1 > ZINC00513749-300 $$$$ ZINC00515914 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -5.6834 -4.8199 -1.5612 C 0 0 0 0 0 0 -5.0021 -3.1922 -1.1410 S 0 0 0 0 0 0 -6.2918 -2.2896 -0.3240 C 0 0 0 0 0 0 -6.0814 -1.0266 0.2804 C 0 0 0 0 0 0 -7.1987 -0.3871 0.8538 C 0 0 0 0 0 0 -8.4578 -1.0092 0.7890 C 0 0 0 0 0 0 -8.5546 -2.2611 0.1604 C 0 0 0 0 0 0 -7.5002 -2.8880 -0.3912 N 0 0 0 0 0 0 -4.7297 -0.3854 0.3676 C 0 0 0 0 0 0 -3.8090 -0.9381 0.9622 O 0 0 0 0 0 0 -4.6499 0.8266 -0.2056 N 0 0 0 0 0 0 -3.5404 1.7133 -0.2816 C 0 0 0 0 0 0 -2.1921 1.2982 -0.1462 C 0 0 0 0 0 0 -1.1314 2.2289 -0.2467 C 0 0 0 0 0 0 -1.4367 3.5874 -0.4938 C 0 0 0 0 0 0 -2.7726 4.0050 -0.6453 C 0 0 0 0 0 0 -3.8205 3.0723 -0.5446 C 0 0 0 0 0 0 -5.4519 3.6098 -0.7421 Cl 0 0 0 0 0 0 0.2725 1.7907 -0.1019 N 0 3 0 0 0 0 0.4962 0.5970 0.0649 O 0 0 0 0 0 0 1.1507 2.6456 -0.1604 O 0 5 0 0 0 0 -4.9221 -5.4370 -2.0371 H 0 0 0 0 0 0 -6.0308 -5.3267 -0.6608 H 0 0 0 0 0 0 -6.5248 -4.7144 -2.2461 H 0 0 0 0 0 0 -7.0944 0.5693 1.3462 H 0 0 0 0 0 0 -9.3321 -0.5446 1.2214 H 0 0 0 0 0 0 -9.5048 -2.7703 0.0948 H 0 0 0 0 0 0 -5.5075 1.1903 -0.5929 H 0 0 0 0 0 0 -1.9481 0.2603 0.0281 H 0 0 0 0 0 0 -0.6412 4.3148 -0.5745 H 0 0 0 0 0 0 -2.9949 5.0441 -0.8408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00515914 > -22.1335 > 6.71368e-05 > 1 > ZINC00515914-301 $$$$ ZINC00521501 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 4.3224 -1.1606 -1.5849 C 0 0 0 0 0 0 3.8252 -1.0023 -0.1387 C 0 0 2 0 0 0 4.6055 -0.5007 0.4386 H 0 0 0 0 0 0 3.5605 -2.3572 0.5000 C 0 0 0 0 0 0 2.4776 -3.1558 0.0674 C 0 0 0 0 0 0 2.2331 -4.4065 0.6672 C 0 0 0 0 0 0 3.0692 -4.8666 1.7023 C 0 0 0 0 0 0 4.1519 -4.0772 2.1348 C 0 0 0 0 0 0 4.3976 -2.8268 1.5346 C 0 0 0 0 0 0 2.6198 -0.1847 -0.0875 N 0 0 0 0 0 0 2.5861 1.1558 -0.1283 C 0 0 0 0 0 0 3.6110 1.8185 -0.2697 O 0 0 0 0 0 0 1.2494 1.7385 0.0079 C 0 0 0 0 0 0 1.1100 3.1776 -0.0517 C 0 0 0 0 0 0 -0.0958 3.7568 0.0698 C 0 0 0 0 0 0 -1.3213 2.9416 0.2682 C 0 0 0 0 0 0 -2.4402 3.4365 0.3816 O 0 0 0 0 0 0 -1.1267 1.5767 0.3177 O 0 0 0 0 0 0 0.1252 1.0115 0.1904 C 0 0 0 0 0 0 -0.1222 5.7362 -0.0337 Br 0 0 0 0 0 0 4.5598 -0.1935 -2.0297 H 0 0 0 0 0 0 5.2303 -1.7636 -1.6172 H 0 0 0 0 0 0 3.5803 -1.6461 -2.2187 H 0 0 0 0 0 0 1.8374 -2.8192 -0.7350 H 0 0 0 0 0 0 1.4069 -5.0164 0.3310 H 0 0 0 0 0 0 2.8830 -5.8266 2.1620 H 0 0 0 0 0 0 4.7953 -4.4315 2.9274 H 0 0 0 0 0 0 5.2316 -2.2299 1.8755 H 0 0 0 0 0 0 1.7600 -0.6814 0.0684 H 0 0 0 0 0 0 1.9827 3.7994 -0.1952 H 0 0 0 0 0 0 0.0708 -0.0646 0.2585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 19 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 M END > ZINC00521501 > 2_R_10_4_1_3 > -0.704402 > 7.8298e-05 > 1 > 2_R_10_4_1_3 > 2_R_10_4_1_3 > ZINC00521501-302 $$$$ ZINC00522011 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -7.0114 10.6859 0.1290 C 0 0 0 0 0 0 -6.4183 10.2811 1.3404 C 0 0 0 0 0 0 -5.2547 9.4877 1.3254 C 0 0 0 0 0 0 -4.6798 9.0967 0.0976 C 0 0 0 0 0 0 -5.2774 9.5027 -1.1144 C 0 0 0 0 0 0 -6.4409 10.2961 -1.0981 C 0 0 0 0 0 0 -3.4302 8.2384 0.0807 C 0 0 0 0 0 0 -3.7626 6.7397 0.0746 C 0 0 0 0 0 0 -2.5476 5.9331 0.0584 N 0 0 0 0 0 0 -2.5476 4.5919 0.0503 C 0 0 0 0 0 0 -3.5986 3.9568 0.0562 O 0 0 0 0 0 0 -1.2194 3.9753 0.0342 C 0 0 0 0 0 0 -1.1248 2.5313 0.0244 C 0 0 0 0 0 0 0.0717 1.9210 0.0095 C 0 0 0 0 0 0 1.3324 2.7061 0.0028 C 0 0 0 0 0 0 2.4440 2.1827 -0.0107 O 0 0 0 0 0 0 1.1799 4.0773 0.0127 O 0 0 0 0 0 0 -0.0634 4.6745 0.0278 C 0 0 0 0 0 0 0.0353 -0.0609 -0.0024 Br 0 0 0 0 0 0 -7.9046 11.2937 0.1410 H 0 0 0 0 0 0 -6.8574 10.5785 2.2817 H 0 0 0 0 0 0 -4.8093 9.1799 2.2606 H 0 0 0 0 0 0 -4.8494 9.2065 -2.0614 H 0 0 0 0 0 0 -6.8973 10.6050 -2.0274 H 0 0 0 0 0 0 -2.8209 8.4877 0.9506 H 0 0 0 0 0 0 -2.8371 8.4985 -0.7972 H 0 0 0 0 0 0 -4.3720 6.4939 -0.7974 H 0 0 0 0 0 0 -4.3558 6.4832 0.9546 H 0 0 0 0 0 0 -1.6654 6.4158 0.0531 H 0 0 0 0 0 0 -2.0241 1.9311 0.0290 H 0 0 0 0 0 0 0.0261 5.7502 0.0337 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 18 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 M END > ZINC00522011 > 6.76741 > 0.000143595 > 1 > ZINC00522011-303 $$$$ ZINC00524800 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.2446 4.2541 0.0247 C 0 0 0 0 0 0 1.1054 3.4479 -0.2370 O 0 0 0 0 0 0 1.2306 2.0824 -0.1060 C 0 0 0 0 0 0 0.0819 1.3094 -0.3632 C 0 0 0 0 0 0 0.1167 -0.0944 -0.2546 C 0 0 0 0 0 0 1.3105 -0.7550 0.1048 C 0 0 0 0 0 0 2.4630 0.0172 0.3796 C 0 0 0 0 0 0 2.4260 1.4220 0.2711 C 0 0 0 0 0 0 1.3254 -2.2518 0.2297 C 0 0 0 0 0 0 0.3143 -2.8870 0.5292 O 0 0 0 0 0 0 2.4776 -2.8558 -0.0689 N 0 0 0 0 0 0 2.5682 -4.2524 -0.0093 N 0 0 0 0 0 0 3.7278 -4.8545 -0.2771 C 0 0 0 0 0 0 4.7394 -4.2208 -0.5785 O 0 0 0 0 0 0 3.7371 -6.3264 -0.1927 C 0 0 0 0 0 0 4.7556 -7.2199 -0.4076 C 0 0 0 0 0 0 4.2181 -8.5204 -0.1896 C 0 0 0 0 0 0 2.9140 -8.3044 0.1403 C 0 0 0 0 0 0 2.5890 -6.9874 0.1480 O 0 0 0 0 0 0 1.5799 -9.7543 0.5765 Br 0 0 0 0 0 0 1.9842 5.3023 -0.1212 H 0 0 0 0 0 0 2.5857 4.1397 1.0544 H 0 0 0 0 0 0 3.0636 4.0201 -0.6568 H 0 0 0 0 0 0 -0.8380 1.8016 -0.6438 H 0 0 0 0 0 0 -0.7796 -0.6670 -0.4494 H 0 0 0 0 0 0 3.3846 -0.4558 0.6858 H 0 0 0 0 0 0 3.3287 1.9720 0.4881 H 0 0 0 0 0 0 3.3442 -2.4287 -0.3689 H 0 0 0 0 0 0 1.6894 -4.6868 0.2474 H 0 0 0 0 0 0 5.7651 -6.9550 -0.6886 H 0 0 0 0 0 0 4.7114 -9.4785 -0.2628 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 M END > ZINC00524800 > -11.4325 > 6.15714e-05 > 1 > ZINC00524800-304 $$$$ ZINC00528896 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 10.6479 7.1006 -0.9976 C 0 0 0 0 0 0 9.6375 6.0221 -0.6531 C 0 0 0 0 0 0 9.5611 4.8545 -1.4398 C 0 0 0 0 0 0 8.6268 3.8482 -1.1294 C 0 0 0 0 0 0 7.7494 3.9972 -0.0348 C 0 0 0 0 0 0 7.8368 5.1659 0.7602 C 0 0 0 0 0 0 8.7713 6.1738 0.4526 C 0 0 0 0 0 0 8.8460 7.5852 1.4469 Cl 0 0 0 0 0 0 6.8459 2.9303 0.2271 N 0 0 0 0 0 0 5.7000 2.9447 0.9282 C 0 0 0 0 0 0 5.2196 3.9399 1.4700 O 0 0 0 0 0 0 4.9547 1.6167 1.0337 C 0 0 0 0 0 0 3.5358 1.8623 0.8246 N 0 0 0 0 0 0 2.7834 1.2882 -0.1188 C 0 0 0 0 0 0 3.2098 0.3890 -0.8406 O 0 0 0 0 0 0 1.3848 1.7521 -0.2495 C 0 0 0 0 0 0 0.3325 1.1893 -0.9249 C 0 0 0 0 0 0 -0.8707 1.9511 -0.8309 C 0 0 0 0 0 0 -0.7200 3.0942 -0.0892 C 0 0 0 0 0 0 0.9106 3.2601 0.5068 S 0 0 0 0 0 0 11.3360 7.2543 -0.1658 H 0 0 0 0 0 0 11.2342 6.8362 -1.8777 H 0 0 0 0 0 0 10.1397 8.0438 -1.2006 H 0 0 0 0 0 0 10.2189 4.7244 -2.2869 H 0 0 0 0 0 0 8.5872 2.9638 -1.7491 H 0 0 0 0 0 0 7.2002 5.3115 1.6197 H 0 0 0 0 0 0 7.0514 2.0583 -0.2343 H 0 0 0 0 0 0 5.0996 1.2084 2.0339 H 0 0 0 0 0 0 5.3570 0.8881 0.3275 H 0 0 0 0 0 0 3.1493 2.6432 1.3362 H 0 0 0 0 0 0 0.3965 0.2625 -1.4770 H 0 0 0 0 0 0 -1.7887 1.6375 -1.3075 H 0 0 0 0 0 0 -1.4584 3.8497 0.1397 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 M END > ZINC00528896 > -16.3224 > 0.00011681 > 1 > ZINC00528896-305 $$$$ ZINC00530343 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.6121 -0.0395 -8.3820 C 0 0 0 0 0 0 1.7508 -0.1237 -6.8678 C 0 0 0 0 0 0 2.6752 -0.7688 -6.3739 O 0 0 0 0 0 0 0.8298 0.5307 -6.1435 N 0 0 0 0 0 0 0.7448 0.6002 -4.7349 C 0 0 0 0 0 0 1.6001 -0.0037 -3.9006 N 0 0 0 0 0 0 2.3970 -0.5726 -4.1689 H 0 0 0 0 0 0 1.2314 0.2669 -2.6252 N 0 0 0 0 0 0 0.1589 1.0237 -2.8413 C 0 0 0 0 0 0 -0.2128 1.2867 -4.1267 N 0 0 0 0 0 0 -0.7630 1.6936 -1.5024 S 0 0 0 0 0 0 0.0046 1.0138 -0.0066 C 0 0 0 0 0 0 -0.7300 1.5183 1.2253 C 0 0 0 0 0 0 -0.3889 2.7827 1.7531 C 0 0 0 0 0 0 -1.0494 3.2839 2.8913 C 0 0 0 0 0 0 -2.0595 2.5231 3.5089 C 0 0 0 0 0 0 -2.4089 1.2640 2.9844 C 0 0 0 0 0 0 -1.7516 0.7580 1.8455 C 0 0 0 0 0 0 -2.2238 -0.7896 1.2376 Cl 0 0 0 0 0 0 1.6783 0.9957 -8.7172 H 0 0 0 0 0 0 2.4081 -0.6045 -8.8684 H 0 0 0 0 0 0 0.6570 -0.4544 -8.7042 H 0 0 0 0 0 0 0.1113 1.0325 -6.6405 H 0 0 0 0 0 0 0.0108 -0.0747 -0.0572 H 0 0 0 0 0 0 1.0483 1.3271 0.0310 H 0 0 0 0 0 0 0.3801 3.3753 1.2787 H 0 0 0 0 0 0 -0.7831 4.2534 3.2877 H 0 0 0 0 0 0 -2.5696 2.9057 4.3810 H 0 0 0 0 0 0 -3.1875 0.6815 3.4545 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 M END > ZINC00530343 > -21.2865 > 5.90082e-05 > 1 > ZINC00530343-306 $$$$ ZINC00539588 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.8888 -2.0356 5.1802 C 0 0 0 0 0 0 3.6687 -2.3443 3.9494 C 0 0 0 0 0 0 4.9599 -2.7279 3.7207 C 0 0 0 0 0 0 5.0908 -2.8602 2.3102 C 0 0 0 0 0 0 3.8715 -2.5506 1.7737 C 0 0 0 0 0 0 2.9945 -2.2332 2.7718 O 0 0 0 0 0 0 3.4281 -2.5078 0.3823 C 0 0 0 0 0 0 4.1852 -2.7645 -0.5533 O 0 0 0 0 0 0 1.9695 -2.1368 0.0957 C 0 0 0 0 0 0 1.6910 -0.6477 -0.2406 C 0 0 1 0 0 0 0.2539 -0.2571 0.0625 C 0 0 0 0 0 0 0.2229 0.7713 0.9999 C 0 0 0 0 0 0 -0.9805 1.3301 1.4633 C 0 0 0 0 0 0 -2.1873 0.8101 0.9454 C 0 0 0 0 0 0 -2.1691 -0.2378 -0.0060 C 0 0 0 0 0 0 -0.9468 -0.7845 -0.4586 C 0 0 0 0 0 0 -0.9576 -2.0724 -1.6085 Cl 0 0 0 0 0 0 -3.6939 1.4557 1.4811 Cl 0 0 0 0 0 0 1.5287 1.1158 1.3527 N 0 0 0 0 0 0 2.4085 0.3780 0.6720 C 0 0 0 0 0 0 3.6251 0.5410 0.6852 O 0 0 0 0 0 0 2.0458 -0.3664 -1.5824 O 0 0 0 0 0 0 2.5260 -1.0080 5.1593 H 0 0 0 0 0 0 2.0280 -2.6984 5.2683 H 0 0 0 0 0 0 3.5030 -2.1591 6.0722 H 0 0 0 0 0 0 5.7189 -2.8901 4.4726 H 0 0 0 0 0 0 5.9678 -3.1422 1.7450 H 0 0 0 0 0 0 1.3886 -2.4145 0.9743 H 0 0 0 0 0 0 1.6060 -2.7734 -0.7097 H 0 0 0 0 0 0 -0.9923 2.1310 2.1884 H 0 0 0 0 0 0 -3.1008 -0.6253 -0.3915 H 0 0 0 0 0 0 1.7740 1.8762 1.9668 H 0 0 0 0 0 0 2.9942 -0.3705 -1.6260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 22 33 1 0 0 0 M END > ZINC00539588 > 10_R_22_20_11_9 > 10.4549 > 0.000111066 > 1 > 10_R_22_20_11_9 > 10_R_22_20_11_9 > ZINC00539588-307 $$$$ ZINC00539589 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 5.6827 -1.2909 5.1455 C 0 0 0 0 0 0 6.3611 -1.7774 3.9120 C 0 0 0 0 0 0 7.3841 -2.6526 3.6792 C 0 0 0 0 0 0 7.5609 -2.6902 2.2680 C 0 0 0 0 0 0 6.6363 -1.8348 1.7353 C 0 0 0 0 0 0 5.8970 -1.2714 2.7363 O 0 0 0 0 0 0 6.3542 -1.4855 0.3450 C 0 0 0 0 0 0 6.9776 -1.9811 -0.5931 O 0 0 0 0 0 0 5.2489 -0.4627 0.0629 C 0 0 0 0 0 0 3.8464 -1.0382 -0.2683 C 0 0 2 0 0 0 2.7385 -0.0443 0.0392 C 0 0 0 0 0 0 1.8619 -0.5776 0.9798 C 0 0 0 0 0 0 0.7406 0.1287 1.4476 C 0 0 0 0 0 0 0.5192 1.4245 0.9309 C 0 0 0 0 0 0 1.4051 1.9791 -0.0236 C 0 0 0 0 0 0 2.5266 1.2504 -0.4806 C 0 0 0 0 0 0 3.5975 1.9598 -1.6344 Cl 0 0 0 0 0 0 -0.8396 2.3381 1.4720 Cl 0 0 0 0 0 0 2.2838 -1.8609 1.3306 N 0 0 0 0 0 0 3.3788 -2.1982 0.6457 C 0 0 0 0 0 0 3.9032 -3.3081 0.6566 O 0 0 0 0 0 0 3.7979 -1.4884 -1.6101 O 0 0 0 0 0 0 5.7716 -0.2081 5.2336 H 0 0 0 0 0 0 4.6230 -1.5449 5.1285 H 0 0 0 0 0 0 6.1236 -1.7396 6.0357 H 0 0 0 0 0 0 7.9356 -3.2018 4.4288 H 0 0 0 0 0 0 8.2722 -3.2729 1.7000 H 0 0 0 0 0 0 5.5826 0.1887 -0.7436 H 0 0 0 0 0 0 5.1695 0.1756 0.9420 H 0 0 0 0 0 0 0.0646 -0.2968 2.1752 H 0 0 0 0 0 0 1.2225 2.9719 -0.4081 H 0 0 0 0 0 0 1.7812 -2.4803 1.9464 H 0 0 0 0 0 0 4.3167 -2.2823 -1.6558 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 22 33 1 0 0 0 M END > ZINC00539589 > 10_S_22_20_11_9 > 10.4549 > 0.000140224 > 1 > 10_S_22_20_11_9 > 10_S_22_20_11_9 > ZINC00539589-308 $$$$ ZINC00540235 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 4.9314 -2.1575 3.9019 C 0 0 0 0 0 0 4.9728 -2.5416 2.5323 C 0 0 0 0 0 0 3.7386 -2.2666 2.0091 C 0 0 0 0 0 0 2.9339 -1.7314 2.9758 O 0 0 0 0 0 0 3.6731 -1.6727 4.1179 C 0 0 0 0 0 0 3.2216 -2.4497 0.6542 C 0 0 0 0 0 0 3.9158 -2.9092 -0.2522 O 0 0 0 0 0 0 1.7688 -2.0564 0.3674 C 0 0 0 0 0 0 1.5532 -0.6649 -0.2834 C 0 0 1 0 0 0 0.1465 -0.1395 -0.0485 C 0 0 0 0 0 0 0.1932 1.0687 0.6410 C 0 0 0 0 0 0 -0.9671 1.7808 0.9897 C 0 0 0 0 0 0 -2.2125 1.2284 0.6173 C 0 0 0 0 0 0 -2.2735 -0.0010 -0.0816 C 0 0 0 0 0 0 -1.0934 -0.7001 -0.4227 C 0 0 0 0 0 0 -1.2014 -2.2042 -1.2636 Cl 0 0 0 0 0 0 -3.6692 2.0578 1.0219 Cl 0 0 0 0 0 0 1.5239 1.4086 0.8893 N 0 0 0 0 0 0 2.3463 0.4912 0.3755 C 0 0 0 0 0 0 3.5703 0.5799 0.3455 O 0 0 0 0 0 0 1.8810 -0.6997 -1.6607 O 0 0 0 0 0 0 5.7232 -2.2248 4.6342 H 0 0 0 0 0 0 5.8021 -2.9654 1.9836 H 0 0 0 0 0 0 3.1646 -1.2657 4.9806 H 0 0 0 0 0 0 1.2286 -2.0919 1.3125 H 0 0 0 0 0 0 1.3232 -2.8305 -0.2558 H 0 0 0 0 0 0 -0.9185 2.7199 1.5219 H 0 0 0 0 0 0 -3.2339 -0.4107 -0.3584 H 0 0 0 0 0 0 1.8238 2.2679 1.3220 H 0 0 0 0 0 0 2.8249 -0.7829 -1.7213 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 21 30 1 0 0 0 M END > ZINC00540235 > 9_R_21_19_10_8 > 15.7592 > 0.000108793 > 1 > 9_R_21_19_10_8 > 9_R_21_19_10_8 > ZINC00540235-309 $$$$ ZINC00557853 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.7144 1.6359 -0.2745 C 0 0 0 0 0 0 -1.4196 2.4185 -0.2265 C 0 0 0 0 0 0 -0.1742 1.7643 -0.1991 C 0 0 0 0 0 0 0.9844 2.5560 -0.1538 C 0 0 0 0 0 0 0.8550 3.9580 -0.1357 C 0 0 0 0 0 0 -0.4327 4.5352 -0.1517 C 0 0 0 0 0 0 -1.5380 3.7616 -0.2152 N 0 0 0 0 0 0 -0.4662 5.9487 -0.1489 N 0 0 0 0 0 0 -1.4879 6.7700 0.1457 C 0 0 0 0 0 0 -2.5887 6.4344 0.5755 O 0 0 0 0 0 0 -1.1698 8.2246 -0.0405 C 0 0 0 0 0 0 -0.6598 8.6690 -1.2837 C 0 0 0 0 0 0 -0.4194 10.0372 -1.5118 C 0 0 0 0 0 0 -0.6958 10.9761 -0.5020 C 0 0 0 0 0 0 -1.2031 10.5432 0.7378 C 0 0 0 0 0 0 -1.4355 9.1716 0.9860 C 0 0 0 0 0 0 -1.9095 8.7656 2.3212 N 0 3 0 0 0 0 -2.8717 9.3663 2.7867 O 0 0 0 0 0 0 -1.2564 7.9208 2.9265 O 0 5 0 0 0 0 -0.0361 -0.2518 -0.2275 Br 0 0 0 0 0 0 -2.7896 0.9804 0.5930 H 0 0 0 0 0 0 -3.5796 2.2998 -0.2757 H 0 0 0 0 0 0 -2.7513 1.0232 -1.1750 H 0 0 0 0 0 0 1.9595 2.0925 -0.1329 H 0 0 0 0 0 0 1.7452 4.5674 -0.0948 H 0 0 0 0 0 0 0.3979 6.4094 -0.3723 H 0 0 0 0 0 0 -0.4799 7.9638 -2.0834 H 0 0 0 0 0 0 -0.0396 10.3696 -2.4680 H 0 0 0 0 0 0 -0.5215 12.0284 -0.6774 H 0 0 0 0 0 0 -1.4096 11.2644 1.5161 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00557853 > -20.1036 > 0.000128498 > 1 > ZINC00557853-310 $$$$ ZINC00558239 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.6486 5.6631 0.4614 C 0 0 0 0 0 0 2.5563 4.1824 0.1248 C 0 0 0 0 0 0 1.2875 3.6565 -0.2060 C 0 0 0 0 0 0 1.1250 2.2988 -0.5518 C 0 0 0 0 0 0 2.2625 1.4630 -0.5937 C 0 0 0 0 0 0 3.5302 1.9778 -0.2620 C 0 0 0 0 0 0 3.6983 3.3313 0.1111 C 0 0 0 0 0 0 5.0566 3.8038 0.4592 N 0 3 0 0 0 0 6.0020 3.3016 -0.1404 O 0 0 0 0 0 0 5.1845 4.6406 1.3467 O 0 5 0 0 0 0 -0.2382 1.7800 -0.9158 C 0 0 0 0 0 0 -1.0581 2.5184 -1.4570 O 0 0 0 0 0 0 -0.4759 0.5171 -0.5322 N 0 0 0 0 0 0 -1.6323 -0.2633 -0.7439 C 0 0 0 0 0 0 -1.6151 -1.5073 -0.2528 N 0 0 0 0 0 0 -2.8199 -2.1407 -0.5456 C 0 0 0 0 0 0 -3.1821 -3.4582 -0.1919 C 0 0 0 0 0 0 -4.4388 -3.9889 -0.5494 C 0 0 0 0 0 0 -5.3580 -3.2047 -1.2711 C 0 0 0 0 0 0 -5.0245 -1.8892 -1.6372 C 0 0 0 0 0 0 -3.7685 -1.3651 -1.2773 C 0 0 0 0 0 0 -3.1020 0.2321 -1.6048 S 0 0 0 0 0 0 -6.5619 -3.7157 -1.6128 F 0 0 0 0 0 0 2.8114 5.8021 1.5307 H 0 0 0 0 0 0 3.4694 6.1356 -0.0792 H 0 0 0 0 0 0 1.7338 6.1919 0.1919 H 0 0 0 0 0 0 0.4188 4.3018 -0.2017 H 0 0 0 0 0 0 2.1804 0.4274 -0.8916 H 0 0 0 0 0 0 4.3921 1.3262 -0.2941 H 0 0 0 0 0 0 0.2670 0.0615 -0.0306 H 0 0 0 0 0 0 -2.4795 -4.0614 0.3613 H 0 0 0 0 0 0 -4.7043 -4.9990 -0.2724 H 0 0 0 0 0 0 -5.7305 -1.2891 -2.1906 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00558239 > 6.46436 > 9.29339e-05 > 1 > ZINC00558239-311 $$$$ ZINC00560847 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.7937 1.5828 -1.5334 C 0 0 0 0 0 0 1.8729 0.7294 -1.8348 C 0 0 0 0 0 0 2.1399 -0.3821 -1.0116 C 0 0 0 0 0 0 1.3247 -0.6396 0.1059 C 0 0 0 0 0 0 0.2451 0.2142 0.4044 C 0 0 0 0 0 0 -0.0185 1.3377 -0.4050 C 0 0 0 0 0 0 -1.1565 2.2076 -0.0904 C 0 0 0 0 0 0 -1.1410 3.5472 0.0731 C 0 0 0 0 0 0 -0.0419 4.5162 0.1287 C 0 0 0 0 0 0 1.3589 4.3785 0.0925 C 0 0 0 0 0 0 2.1478 5.5487 0.1839 C 0 0 0 0 0 0 1.5493 6.8294 0.3177 C 0 0 0 0 0 0 0.1396 6.9443 0.3812 C 0 0 0 0 0 0 -0.6200 5.7667 0.2863 C 0 0 0 0 0 0 -2.0067 5.6107 0.3562 N 0 0 0 0 0 0 -2.3659 4.3235 0.2581 C 0 0 0 0 0 0 -3.5247 3.9216 0.3130 O 0 0 0 0 0 0 2.4190 8.0735 0.4237 C 0 0 0 0 0 0 3.5568 7.9146 -0.2530 F 0 0 0 0 0 0 1.7818 9.1369 -0.0675 F 0 0 0 0 0 0 2.7065 8.2982 1.7046 F 0 0 0 0 0 0 3.1812 -1.2159 -1.2900 O 0 0 0 0 0 0 0.5877 2.4288 -2.1731 H 0 0 0 0 0 0 2.4844 0.9359 -2.7005 H 0 0 0 0 0 0 1.5258 -1.4953 0.7340 H 0 0 0 0 0 0 -0.3767 0.0056 1.2629 H 0 0 0 0 0 0 -2.1179 1.7111 -0.0836 H 0 0 0 0 0 0 1.8310 3.4112 0.0157 H 0 0 0 0 0 0 3.2250 5.4665 0.1604 H 0 0 0 0 0 0 -0.3289 7.9093 0.5074 H 0 0 0 0 0 0 -2.6568 6.3687 0.4897 H 0 0 0 0 0 0 3.6563 -0.9878 -2.0736 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 32 1 0 0 0 M END > ZINC00560847 > 19.2133 > 0.000100984 > 1 > ZINC00560847-312 $$$$ ZINC00560857 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.5745 3.8303 1.5111 C 0 0 0 0 0 0 -5.8844 2.6221 0.8325 O 0 0 0 0 0 0 -4.8381 1.8800 0.3226 C 0 0 0 0 0 0 -3.4736 2.2567 0.3916 C 0 0 0 0 0 0 -2.4654 1.4327 -0.1546 C 0 0 0 0 0 0 -2.8321 0.2232 -0.7843 C 0 0 0 0 0 0 -4.1837 -0.1599 -0.8600 C 0 0 0 0 0 0 -5.1760 0.6681 -0.3084 C 0 0 0 0 0 0 -6.4879 0.3139 -0.3756 O 0 0 0 0 0 0 -1.0638 1.8793 -0.0656 C 0 0 0 0 0 0 0.0497 1.1815 0.2548 C 0 0 0 0 0 0 1.4221 1.6799 0.2441 C 0 0 0 0 0 0 1.9598 2.9341 -0.0971 C 0 0 0 0 0 0 3.3614 3.1010 -0.0025 C 0 0 0 0 0 0 4.2009 2.0384 0.4280 C 0 0 0 0 0 0 3.6356 0.7829 0.7615 C 0 0 0 0 0 0 2.2417 0.6445 0.6582 C 0 0 0 0 0 0 1.4407 -0.4660 0.9301 N 0 0 0 0 0 0 0.1404 -0.2063 0.7286 C 0 0 0 0 0 0 -0.7502 -1.0190 0.9525 O 0 0 0 0 0 0 5.7066 2.2419 0.5127 C 0 0 0 0 0 0 5.9944 3.5047 0.8293 F 0 0 0 0 0 0 6.2413 1.4433 1.4370 F 0 0 0 0 0 0 6.2524 1.9585 -0.6686 F 0 0 0 0 0 0 -5.0874 4.5462 0.8477 H 0 0 0 0 0 0 -6.4962 4.2885 1.8698 H 0 0 0 0 0 0 -4.9379 3.6487 2.3782 H 0 0 0 0 0 0 -3.1761 3.1778 0.8674 H 0 0 0 0 0 0 -2.0803 -0.4206 -1.2162 H 0 0 0 0 0 0 -4.4585 -1.0881 -1.3388 H 0 0 0 0 0 0 -6.9972 0.9844 0.0588 H 0 0 0 0 0 0 -0.9176 2.9025 -0.3761 H 0 0 0 0 0 0 1.3268 3.7457 -0.4247 H 0 0 0 0 0 0 3.8033 4.0520 -0.2633 H 0 0 0 0 0 0 4.2615 -0.0364 1.0834 H 0 0 0 0 0 0 1.7901 -1.3478 1.2700 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 M END > ZINC00560857 > 21.4699 > 6.74817e-05 > 1 > ZINC00560857-313 $$$$ ZINC00561760 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.3043 1.6223 0.7285 C 0 0 0 0 0 0 -1.1308 2.4483 0.2466 C 0 0 0 0 0 0 0.0809 1.8407 -0.1304 C 0 0 0 0 0 0 1.1257 2.6708 -0.5667 C 0 0 0 0 0 0 0.9205 4.0631 -0.6112 C 0 0 0 0 0 0 -0.3297 4.5926 -0.2256 C 0 0 0 0 0 0 -1.3207 3.7826 0.2060 N 0 0 0 0 0 0 -0.4374 6.0014 -0.2884 N 0 0 0 0 0 0 -1.5326 6.7759 -0.2092 C 0 0 0 0 0 0 -2.6967 6.3818 -0.2350 O 0 0 0 0 0 0 -1.2420 8.2512 -0.2248 C 0 0 0 0 0 0 -0.1274 8.7864 0.4620 C 0 0 0 0 0 0 0.1174 10.1747 0.4491 C 0 0 0 0 0 0 -0.7485 11.0562 -0.2394 C 0 0 0 0 0 0 -1.8707 10.5178 -0.9101 C 0 0 0 0 0 0 -2.1176 9.1303 -0.8977 C 0 0 0 0 0 0 -0.4887 12.5109 -0.2519 N 0 3 0 0 0 0 -1.2714 13.2348 -0.8588 O 0 0 0 0 0 0 0.5019 12.9261 0.3417 O 0 5 0 0 0 0 0.3306 -0.1632 -0.0505 Br 0 0 0 0 0 0 -2.0300 1.0646 1.6237 H 0 0 0 0 0 0 -3.1619 2.2525 0.9669 H 0 0 0 0 0 0 -2.6063 0.9129 -0.0417 H 0 0 0 0 0 0 2.0720 2.2435 -0.8635 H 0 0 0 0 0 0 1.7225 4.7011 -0.9505 H 0 0 0 0 0 0 0.4234 6.5039 -0.4072 H 0 0 0 0 0 0 0.5389 8.1442 1.0202 H 0 0 0 0 0 0 0.9727 10.5681 0.9803 H 0 0 0 0 0 0 -2.5525 11.1721 -1.4348 H 0 0 0 0 0 0 -2.9870 8.7365 -1.4075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00561760 > -8.46063 > 0.000116609 > 1 > ZINC00561760-314 $$$$ ZINC00561761 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.1003 10.5333 0.5769 C 0 0 0 0 0 0 -0.0080 9.6309 0.0440 C 0 0 0 0 0 0 1.1581 10.1636 -0.5355 C 0 0 0 0 0 0 2.1280 9.2651 -1.0080 C 0 0 0 0 0 0 1.8964 7.8816 -0.8861 C 0 0 0 0 0 0 0.6942 7.4286 -0.3016 C 0 0 0 0 0 0 -0.2228 8.3051 0.1623 N 0 0 0 0 0 0 0.5564 6.0243 -0.2075 N 0 0 0 0 0 0 -0.5358 5.2935 0.0728 C 0 0 0 0 0 0 -1.6881 5.7159 0.1377 O 0 0 0 0 0 0 -0.2752 3.8177 0.1765 C 0 0 0 0 0 0 0.8969 3.3238 0.7949 C 0 0 0 0 0 0 1.1122 1.9364 0.8980 C 0 0 0 0 0 0 0.1556 1.0347 0.3932 C 0 0 0 0 0 0 -1.0314 1.5070 -0.2134 C 0 0 0 0 0 0 -1.2358 2.9031 -0.3104 C 0 0 0 0 0 0 -2.0379 0.5589 -0.7355 N 0 3 0 0 0 0 -1.8272 -0.6421 -0.5964 O 0 0 0 0 0 0 -3.0325 1.0145 -1.2902 O 0 5 0 0 0 0 1.4485 12.1577 -0.6895 Br 0 0 0 0 0 0 -0.7099 11.1684 1.3718 H 0 0 0 0 0 0 -1.4823 11.1718 -0.2194 H 0 0 0 0 0 0 -1.9327 9.9543 0.9786 H 0 0 0 0 0 0 3.0376 9.6340 -1.4582 H 0 0 0 0 0 0 2.6401 7.1906 -1.2531 H 0 0 0 0 0 0 1.3894 5.4880 -0.3701 H 0 0 0 0 0 0 1.6299 3.9997 1.2127 H 0 0 0 0 0 0 2.0072 1.5603 1.3735 H 0 0 0 0 0 0 0.3304 -0.0284 0.4806 H 0 0 0 0 0 0 -2.1430 3.2810 -0.7633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00561761 > -12.6239 > 0.000174587 > 1 > ZINC00561761-315 $$$$ ZINC00566643 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.9887 -3.5952 -2.4489 C 0 0 0 0 0 0 -3.1200 -3.3909 -0.9740 C 0 0 0 0 0 0 -2.8945 -4.3563 -0.0930 N 0 0 0 0 0 0 -3.1125 -3.7666 1.1459 C 0 0 0 0 0 0 -3.4624 -2.4475 0.9759 C 0 0 0 0 0 0 -3.4854 -2.2194 -0.4108 N 0 0 0 0 0 0 -3.8244 -0.9929 -1.1307 C 0 0 0 0 0 0 -2.5872 -0.1299 -1.3794 C 0 0 0 0 0 0 -1.9743 -0.2614 -2.4355 O 0 0 0 0 0 0 -2.2471 0.7178 -0.3931 N 0 0 0 0 0 0 -1.1539 1.6235 -0.3099 C 0 0 0 0 0 0 -0.3987 2.0542 -1.4277 C 0 0 0 0 0 0 0.6602 2.9669 -1.2600 C 0 0 0 0 0 0 0.9725 3.4614 0.0205 C 0 0 0 0 0 0 0.2250 3.0455 1.1426 C 0 0 0 0 0 0 -0.8384 2.1347 0.9671 C 0 0 0 0 0 0 0.5381 3.5774 2.5335 C 0 0 0 0 0 0 1.7502 4.1310 2.5852 F 0 0 0 0 0 0 -0.3682 4.4960 2.8644 F 0 0 0 0 0 0 0.4883 2.5857 3.4231 F 0 0 0 0 0 0 -3.7355 -1.4986 2.0178 N 0 3 0 0 0 0 -3.8343 -0.3094 1.7291 O 0 0 0 0 0 0 -3.8327 -1.9205 3.1632 O 0 5 0 0 0 0 -2.2697 -2.8923 -2.8694 H 0 0 0 0 0 0 -2.6367 -4.6058 -2.6582 H 0 0 0 0 0 0 -3.9520 -3.4604 -2.9400 H 0 0 0 0 0 0 -2.9888 -4.3258 2.0624 H 0 0 0 0 0 0 -4.5936 -0.4379 -0.5956 H 0 0 0 0 0 0 -4.2728 -1.2495 -2.0905 H 0 0 0 0 0 0 -2.8256 0.6532 0.4370 H 0 0 0 0 0 0 -0.6154 1.7062 -2.4269 H 0 0 0 0 0 0 1.2317 3.2898 -2.1184 H 0 0 0 0 0 0 1.7842 4.1642 0.1412 H 0 0 0 0 0 0 -1.4061 1.8316 1.8352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00566643 > 1.03651 > 0.000145868 > 1 > ZINC00566643-316 $$$$ ZINC00566643 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.5443 -3.1961 -2.8568 C 0 0 0 0 0 0 -3.4635 -3.3809 -1.3718 C 0 0 0 0 0 0 -3.2264 -4.3812 0.6094 C 0 0 0 0 0 0 -3.3675 -3.0346 0.8075 C 0 0 0 0 0 0 -3.5289 -2.4275 -0.4190 N 0 0 0 0 0 0 -3.6706 -0.9890 -0.7330 C 0 0 0 0 0 0 -2.2919 -0.3307 -0.7876 C 0 0 0 0 0 0 -1.3706 -0.9716 -1.2889 O 0 0 0 0 0 0 -2.1690 0.8903 -0.2389 N 0 0 0 0 0 0 -1.0047 1.7029 -0.1479 C 0 0 0 0 0 0 0.0832 1.6116 -1.0497 C 0 0 0 0 0 0 1.1957 2.4634 -0.9082 C 0 0 0 0 0 0 1.2299 3.4179 0.1262 C 0 0 0 0 0 0 0.1457 3.5305 1.0223 C 0 0 0 0 0 0 -0.9654 2.6732 0.8760 C 0 0 0 0 0 0 0.1533 4.5522 2.1491 C 0 0 0 0 0 0 1.1768 5.3996 2.0449 F 0 0 0 0 0 0 -0.9834 5.2479 2.1235 F 0 0 0 0 0 0 0.2379 3.9125 3.3146 F 0 0 0 0 0 0 -3.3245 -2.3801 2.1254 N 0 3 0 0 0 0 -3.4155 -1.1603 2.1785 O 0 0 0 0 0 0 -3.2028 -3.1112 3.0991 O 0 5 0 0 0 0 -2.7798 -2.4819 -3.1675 H 0 0 0 0 0 0 -3.3701 -4.1512 -3.3535 H 0 0 0 0 0 0 -4.5356 -2.8226 -3.1163 H 0 0 0 0 0 0 -3.0749 -5.1834 1.3213 H 0 0 0 0 0 0 -4.3236 -0.5186 0.0017 H 0 0 0 0 0 0 -4.1616 -0.8706 -1.6988 H 0 0 0 0 0 0 -2.9817 1.2600 0.2323 H 0 0 0 0 0 0 0.0860 0.9016 -1.8639 H 0 0 0 0 0 0 2.0251 2.3870 -1.5972 H 0 0 0 0 0 0 2.0882 4.0667 0.2293 H 0 0 0 0 0 0 -1.7817 2.7746 1.5765 H 0 0 0 0 0 0 -3.2896 -4.5594 -0.7493 N 0 3 0 0 0 0 -3.1903 -5.4529 -1.2224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 5 1 0 0 0 2 34 2 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 34 35 1 0 0 0 M CHG 3 20 1 22 -1 34 1 M END > ZINC00566643 > 14.4958 > 6.96703e-05 > 1 > ZINC00566643-317 $$$$ ZINC00567902 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.5895 2.5764 -0.0019 C 0 0 0 0 0 0 2.3634 1.6823 0.0019 C 0 0 0 0 0 0 2.5188 0.2795 -0.0042 C 0 0 0 0 0 0 1.3903 -0.5616 -0.0008 C 0 0 0 0 0 0 0.0982 -0.0055 0.0089 C 0 0 0 0 0 0 -0.0540 1.3926 0.0151 C 0 0 0 0 0 0 1.0733 2.2686 0.0117 C 0 0 0 0 0 0 0.7772 3.6327 0.0186 N 0 0 0 0 0 0 -0.5479 3.8031 0.0270 C 0 0 0 0 0 0 -1.5416 2.3351 0.0274 S 0 0 0 0 0 0 -1.0096 5.1372 0.0347 N 0 0 0 0 0 0 -2.2746 5.5881 0.0442 C 0 0 0 0 0 0 -3.2677 4.8649 0.0473 O 0 0 0 0 0 0 -2.4622 7.0565 0.0507 C 0 0 0 0 0 0 -3.6226 7.7871 0.0584 C 0 0 0 0 0 0 -3.4011 9.1967 0.0632 C 0 0 0 0 0 0 -2.0704 9.5356 0.0591 C 0 0 0 0 0 0 -1.0604 8.1080 0.0493 S 0 0 0 0 0 0 -1.5289 10.8604 0.0622 N 0 3 0 0 0 0 -2.3158 11.8011 0.0692 O 0 0 0 0 0 0 -0.3098 10.9873 0.0576 O 0 5 0 0 0 0 3.5817 3.2199 -0.8822 H 0 0 0 0 0 0 3.5921 3.2133 0.8833 H 0 0 0 0 0 0 4.5136 1.9983 -0.0095 H 0 0 0 0 0 0 3.5071 -0.1584 -0.0117 H 0 0 0 0 0 0 1.5189 -1.6359 -0.0056 H 0 0 0 0 0 0 -0.7759 -0.6406 0.0117 H 0 0 0 0 0 0 -0.2830 5.8333 0.0329 H 0 0 0 0 0 0 -4.6117 7.3502 0.0607 H 0 0 0 0 0 0 -4.2118 9.9113 0.0693 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00567902 > -1.64176 > 0.00014223 > 1 > ZINC00567902-318 $$$$ ZINC00567903 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -0.9766 -1.1590 0.0744 C 0 0 0 0 0 0 0.1560 -0.1548 0.0066 C 0 0 0 0 0 0 -0.1195 1.2039 -0.2480 C 0 0 0 0 0 0 0.9325 2.1376 -0.3141 C 0 0 0 0 0 0 2.2744 1.7451 -0.1303 C 0 0 0 0 0 0 2.5312 0.3654 0.1237 C 0 0 0 0 0 0 1.4878 -0.5764 0.1913 C 0 0 0 0 0 0 4.2644 0.1122 0.3142 S 0 0 0 0 0 0 4.4983 1.8436 0.0545 C 0 0 0 0 0 0 3.3946 2.5665 -0.1742 N 0 0 0 0 0 0 5.8068 2.3889 0.0685 N 0 0 0 0 0 0 6.2080 3.6720 0.0096 C 0 0 0 0 0 0 5.4602 4.6464 0.0239 O 0 0 0 0 0 0 7.6691 3.9029 0.0088 C 0 0 0 0 0 0 8.3728 5.0508 0.2674 C 0 0 0 0 0 0 9.7847 4.8854 0.1429 C 0 0 0 0 0 0 10.1505 3.6124 -0.2197 C 0 0 0 0 0 0 8.7459 2.5898 -0.4203 S 0 0 0 0 0 0 11.4839 3.1344 -0.4233 N 0 3 0 0 0 0 12.4069 3.9271 -0.2700 O 0 0 0 0 0 0 11.6352 1.9588 -0.7360 O 0 5 0 0 0 0 -1.1568 -1.5913 -0.9103 H 0 0 0 0 0 0 -0.7423 -1.9677 0.7674 H 0 0 0 0 0 0 -1.8986 -0.6856 0.4139 H 0 0 0 0 0 0 -1.1377 1.5365 -0.3943 H 0 0 0 0 0 0 0.7252 3.1787 -0.5081 H 0 0 0 0 0 0 1.7178 -1.6138 0.3837 H 0 0 0 0 0 0 6.5468 1.7098 0.1267 H 0 0 0 0 0 0 7.9143 5.9922 0.5370 H 0 0 0 0 0 0 10.4808 5.6936 0.3169 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00567903 > -2.47233 > 9.91692e-05 > 1 > ZINC00567903-319 $$$$ ZINC00567910 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 8.2338 1.6233 0.7373 C 0 0 0 0 0 0 6.8529 1.1062 0.5283 C 0 0 0 0 0 0 5.8059 1.9293 0.3951 N 0 0 0 0 0 0 4.6415 1.1894 0.2112 C 0 0 0 0 0 0 3.3385 1.7033 0.0343 C 0 0 0 0 0 0 2.2230 0.8568 -0.1511 C 0 0 0 0 0 0 2.4181 -0.5445 -0.1412 C 0 0 0 0 0 0 3.7055 -1.0850 0.0335 C 0 0 0 0 0 0 4.8028 -0.2245 0.2065 C 0 0 0 0 0 0 6.5007 -0.6252 0.4427 S 0 0 0 0 0 0 0.9513 1.4768 -0.3067 N 0 0 0 0 0 0 -0.2233 0.9582 -0.7140 C 0 0 0 0 0 0 -0.3803 -0.1941 -1.1110 O 0 0 0 0 0 0 -1.3755 1.8847 -0.7486 C 0 0 0 0 0 0 -2.5776 1.7626 -1.3966 C 0 0 0 0 0 0 -3.4546 2.8648 -1.1676 C 0 0 0 0 0 0 -2.9196 3.8187 -0.3372 C 0 0 0 0 0 0 -1.3127 3.3659 0.1841 S 0 0 0 0 0 0 -3.5488 5.0343 0.0805 N 0 3 0 0 0 0 -4.6824 5.2626 -0.3278 O 0 0 0 0 0 0 -2.9231 5.7849 0.8206 O 0 5 0 0 0 0 8.9421 0.7984 0.8136 H 0 0 0 0 0 0 8.5248 2.2585 -0.0994 H 0 0 0 0 0 0 8.2777 2.2091 1.6554 H 0 0 0 0 0 0 3.2329 2.7759 0.0385 H 0 0 0 0 0 0 1.5893 -1.2283 -0.2654 H 0 0 0 0 0 0 3.8527 -2.1547 0.0359 H 0 0 0 0 0 0 0.9191 2.4599 -0.0937 H 0 0 0 0 0 0 -2.8458 0.9204 -2.0193 H 0 0 0 0 0 0 -4.4392 2.9242 -1.6091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00567910 > 2.92549 > 0.000139267 > 1 > ZINC00567910-320 $$$$ ZINC00567918 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 10.1300 4.4680 0.2425 C 0 0 0 0 0 0 10.0366 2.9533 0.0948 C 0 0 0 0 0 0 11.0717 2.3130 -0.0802 O 0 0 0 0 0 0 8.6839 2.3288 0.1722 C 0 0 0 0 0 0 8.5652 0.9256 0.0615 C 0 0 0 0 0 0 7.3053 0.2997 0.1301 C 0 0 0 0 0 0 6.1337 1.0702 0.3180 C 0 0 0 0 0 0 6.2488 2.4725 0.4163 C 0 0 0 0 0 0 7.5095 3.0977 0.3485 C 0 0 0 0 0 0 4.8252 0.5177 0.3777 N 0 0 0 0 0 0 4.4419 -0.7513 0.6089 C 0 0 0 0 0 0 5.2083 -1.6671 0.8974 O 0 0 0 0 0 0 2.9879 -1.0155 0.5897 C 0 0 0 0 0 0 2.2858 -2.0815 1.0973 C 0 0 0 0 0 0 0.8806 -1.9953 0.8631 C 0 0 0 0 0 0 0.5457 -0.8646 0.1700 C 0 0 0 0 0 0 1.9249 0.1201 -0.2203 S 0 0 0 0 0 0 -1.0121 -0.3464 -0.3316 Cl 0 0 0 0 0 0 9.5746 4.9620 -0.5539 H 0 0 0 0 0 0 9.7301 4.7808 1.2064 H 0 0 0 0 0 0 11.1709 4.7855 0.1834 H 0 0 0 0 0 0 9.4473 0.3159 -0.0795 H 0 0 0 0 0 0 7.2648 -0.7747 0.0285 H 0 0 0 0 0 0 5.3691 3.0848 0.5519 H 0 0 0 0 0 0 7.5535 4.1732 0.4338 H 0 0 0 0 0 0 4.0698 1.1715 0.2544 H 0 0 0 0 0 0 2.7410 -2.9092 1.6225 H 0 0 0 0 0 0 0.1820 -2.7475 1.1991 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 M END > ZINC00567918 > 8.50955 > 0.000136241 > 1 > ZINC00567918-321 $$$$ ZINC00569816 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.7242 7.8454 1.4571 C 0 0 0 0 0 0 2.5749 7.3044 0.0312 C 0 0 0 0 0 0 2.2104 5.8326 0.0187 C 0 0 0 0 0 0 0.8578 5.4374 0.0291 C 0 0 0 0 0 0 0.5195 4.0698 0.0223 C 0 0 0 0 0 0 1.5281 3.0776 0.0064 C 0 0 0 0 0 0 2.8833 3.4845 -0.0016 C 0 0 0 0 0 0 3.2223 4.8519 0.0053 C 0 0 0 0 0 0 1.1858 1.6952 -0.0002 N 0 0 0 0 0 0 2.1408 0.7006 -0.0150 N 0 0 0 0 0 0 1.3784 -0.3877 -0.0161 C 0 0 0 0 0 0 1.8072 -1.7264 -0.0288 C 0 0 0 0 0 0 0.8180 -2.7380 -0.0275 C 0 0 0 0 0 0 -0.5598 -2.3926 -0.0138 C 0 0 0 0 0 0 -0.9605 -1.0386 -0.0013 C 0 0 0 0 0 0 0.0434 -0.0569 -0.0028 C 0 0 0 0 0 0 -0.1230 1.2611 0.0076 N 0 0 0 0 0 0 -1.9650 -3.8472 -0.0121 Br 0 0 0 0 0 0 1.1771 -4.0315 -0.0394 N 0 0 0 0 0 0 1.7955 7.7365 2.0180 H 0 0 0 0 0 0 3.5060 7.3131 1.9997 H 0 0 0 0 0 0 2.9860 8.9035 1.4476 H 0 0 0 0 0 0 3.5039 7.4507 -0.5215 H 0 0 0 0 0 0 1.8105 7.8699 -0.5033 H 0 0 0 0 0 0 0.0736 6.1807 0.0446 H 0 0 0 0 0 0 -0.5230 3.7872 0.0304 H 0 0 0 0 0 0 3.6734 2.7480 -0.0119 H 0 0 0 0 0 0 4.2628 5.1435 0.0024 H 0 0 0 0 0 0 2.8611 -1.9602 -0.0391 H 0 0 0 0 0 0 -2.0052 -0.7689 0.0092 H 0 0 0 0 0 0 0.4683 -4.7551 -0.0376 H 0 0 0 0 0 0 2.1399 -4.3345 -0.0479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC00569816 > 19.2892 > 0.000143103 > 1 > ZINC00569816-322 $$$$ ZINC00569824 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.9762 9.1013 0.0139 C 0 0 0 0 0 0 3.9478 7.5720 0.0060 C 0 0 0 0 0 0 2.5916 7.1505 0.0162 O 0 0 0 0 0 0 2.3259 5.7990 0.0115 C 0 0 0 0 0 0 0.9706 5.4172 0.0218 C 0 0 0 0 0 0 0.6022 4.0577 0.0179 C 0 0 0 0 0 0 1.5894 3.0460 0.0036 C 0 0 0 0 0 0 2.9508 3.4280 -0.0068 C 0 0 0 0 0 0 3.3182 4.7885 -0.0029 C 0 0 0 0 0 0 1.2205 1.6705 -0.0003 N 0 0 0 0 0 0 2.1564 0.6583 -0.0142 N 0 0 0 0 0 0 1.3734 -0.4154 -0.0128 C 0 0 0 0 0 0 1.7764 -1.7621 -0.0235 C 0 0 0 0 0 0 0.7679 -2.7545 -0.0197 C 0 0 0 0 0 0 -0.6030 -2.3828 -0.0053 C 0 0 0 0 0 0 -0.9777 -1.0213 0.0053 C 0 0 0 0 0 0 0.0449 -0.0591 0.0012 C 0 0 0 0 0 0 -0.0961 1.2620 0.0094 N 0 0 0 0 0 0 -2.0357 -3.8102 0.0001 Br 0 0 0 0 0 0 1.1022 -4.0547 -0.0296 N 0 0 0 0 0 0 3.4656 9.5049 -0.8607 H 0 0 0 0 0 0 3.4817 9.4955 0.9019 H 0 0 0 0 0 0 5.0005 9.4736 0.0065 H 0 0 0 0 0 0 4.4720 7.1911 0.8840 H 0 0 0 0 0 0 4.4558 7.2005 -0.8853 H 0 0 0 0 0 0 0.2046 6.1788 0.0328 H 0 0 0 0 0 0 -0.4463 3.7984 0.0261 H 0 0 0 0 0 0 3.7264 2.6763 -0.0178 H 0 0 0 0 0 0 4.3701 5.0288 -0.0112 H 0 0 0 0 0 0 2.8255 -2.0164 -0.0344 H 0 0 0 0 0 0 -2.0171 -0.7318 0.0163 H 0 0 0 0 0 0 0.3795 -4.7644 -0.0271 H 0 0 0 0 0 0 2.0588 -4.3765 -0.0404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00569824 > 19.0048 > 0.000117567 > 1 > ZINC00569824-323 $$$$ ZINC00569854 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.9766 9.0963 0.0142 C 0 0 0 0 0 0 3.9472 7.5671 0.0064 C 0 0 0 0 0 0 2.5907 7.1465 0.0167 O 0 0 0 0 0 0 2.3240 5.7953 0.0120 C 0 0 0 0 0 0 0.9685 5.4143 0.0224 C 0 0 0 0 0 0 0.5992 4.0551 0.0186 C 0 0 0 0 0 0 1.5856 3.0427 0.0042 C 0 0 0 0 0 0 2.9473 3.4238 -0.0063 C 0 0 0 0 0 0 3.3156 4.7840 -0.0025 C 0 0 0 0 0 0 1.2158 1.6674 0.0003 N 0 0 0 0 0 0 2.1510 0.6547 -0.0136 N 0 0 0 0 0 0 1.3670 -0.4184 -0.0121 C 0 0 0 0 0 0 1.7685 -1.7652 -0.0229 C 0 0 0 0 0 0 0.7608 -2.7586 -0.0190 C 0 0 0 0 0 0 -0.6124 -2.3859 -0.0045 C 0 0 0 0 0 0 -0.9836 -1.0229 0.0061 C 0 0 0 0 0 0 0.0392 -0.0613 0.0019 C 0 0 0 0 0 0 -0.1010 1.2599 0.0101 N 0 0 0 0 0 0 -1.8498 -3.5946 0.0004 Cl 0 0 0 0 0 0 1.1062 -4.0566 -0.0290 N 0 0 0 0 0 0 3.4663 9.5003 -0.8604 H 0 0 0 0 0 0 3.4825 9.4910 0.9022 H 0 0 0 0 0 0 5.0013 9.4679 0.0067 H 0 0 0 0 0 0 4.4711 7.1858 0.8843 H 0 0 0 0 0 0 4.4548 7.1951 -0.8850 H 0 0 0 0 0 0 0.2029 6.1765 0.0335 H 0 0 0 0 0 0 -0.4495 3.7964 0.0268 H 0 0 0 0 0 0 3.7223 2.6715 -0.0174 H 0 0 0 0 0 0 4.3677 5.0235 -0.0108 H 0 0 0 0 0 0 2.8176 -2.0192 -0.0338 H 0 0 0 0 0 0 -2.0221 -0.7298 0.0171 H 0 0 0 0 0 0 0.3893 -4.7714 -0.0262 H 0 0 0 0 0 0 2.0656 -4.3699 -0.0393 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00569854 > 19.3164 > 0.000101766 > 1 > ZINC00569854-324 $$$$ ZINC00577505 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 5.1111 -5.7448 2.2880 C 0 0 0 0 0 0 4.6968 -5.5982 0.9013 N 0 0 0 0 0 0 4.0503 -4.5467 0.3975 C 0 0 0 0 0 0 3.7286 -3.5665 1.0688 O 0 0 0 0 0 0 3.7631 -4.6928 -1.0624 C 0 0 0 0 0 0 3.1129 -3.8009 -1.9042 C 0 0 0 0 0 0 3.1198 -4.4162 -3.1458 N 0 0 0 0 0 0 3.7326 -5.5928 -3.0278 C 0 0 0 0 0 0 4.1510 -5.8319 -1.7919 N 0 0 0 0 0 0 2.7172 -4.0027 -3.9769 H 0 0 0 0 0 0 2.4722 -2.4674 -1.8268 C 0 0 0 0 0 0 2.0182 -1.9733 -2.8592 O 0 0 0 0 0 0 2.4265 -1.8831 -0.6201 N 0 0 0 0 0 0 1.8940 -0.6273 -0.2217 C 0 0 0 0 0 0 2.1723 -0.2135 1.0990 C 0 0 0 0 0 0 1.6796 1.0132 1.5843 C 0 0 0 0 0 0 0.8990 1.8364 0.7532 C 0 0 0 0 0 0 0.6094 1.4313 -0.5621 C 0 0 0 0 0 0 1.1008 0.2048 -1.0505 C 0 0 0 0 0 0 0.1921 3.5946 1.4493 Br 0 0 0 0 0 0 5.6199 -6.6979 2.4328 H 0 0 0 0 0 0 5.7946 -4.9436 2.5728 H 0 0 0 0 0 0 4.2475 -5.7116 2.9538 H 0 0 0 0 0 0 4.8923 -6.3267 0.2247 H 0 0 0 0 0 0 3.8751 -6.2791 -3.8508 H 0 0 0 0 0 0 2.8766 -2.4167 0.1216 H 0 0 0 0 0 0 2.7698 -0.8355 1.7509 H 0 0 0 0 0 0 1.8984 1.3252 2.5947 H 0 0 0 0 0 0 0.0066 2.0633 -1.1972 H 0 0 0 0 0 0 0.8485 -0.0724 -2.0622 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 25 1 0 0 0 8 9 2 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC00577505 > -21.5974 > 7.83691e-05 > 1 > ZINC00577505-325 $$$$ ZINC00577505 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 6.1161 -4.6968 1.7320 C 0 0 0 0 0 0 5.2147 -5.0770 0.6490 N 0 0 0 0 0 0 3.9944 -4.5478 0.5049 C 0 0 0 0 0 0 3.5423 -3.6836 1.2466 O 0 0 0 0 0 0 3.1905 -5.0411 -0.6606 C 0 0 0 0 0 0 2.3027 -4.3519 -1.4538 C 0 0 0 0 0 0 2.3483 -6.4608 -2.1464 C 0 0 0 0 0 0 3.1801 -6.3448 -1.0927 N 0 0 0 0 0 0 3.6871 -7.1081 -0.6546 H 0 0 0 0 0 0 1.9419 -2.8919 -1.5355 C 0 0 0 0 0 0 1.3885 -2.5260 -2.5692 O 0 0 0 0 0 0 2.1682 -2.1148 -0.4638 N 0 0 0 0 0 0 1.9331 -0.7252 -0.2737 C 0 0 0 0 0 0 2.1844 -0.2139 1.0186 C 0 0 0 0 0 0 1.9865 1.1517 1.2999 C 0 0 0 0 0 0 1.5382 2.0214 0.2901 C 0 0 0 0 0 0 1.2896 1.5248 -1.0018 C 0 0 0 0 0 0 1.4862 0.1594 -1.2877 C 0 0 0 0 0 0 1.2564 3.9781 0.6934 Br 0 0 0 0 0 0 7.0496 -5.2571 1.6696 H 0 0 0 0 0 0 6.3577 -3.6332 1.6842 H 0 0 0 0 0 0 5.6660 -4.8973 2.7062 H 0 0 0 0 0 0 5.5873 -5.7065 -0.0439 H 0 0 0 0 0 0 2.1357 -7.3608 -2.7052 H 0 0 0 0 0 0 2.5858 -2.5826 0.3396 H 0 0 0 0 0 0 2.5305 -0.8622 1.8115 H 0 0 0 0 0 0 2.1776 1.5384 2.2905 H 0 0 0 0 0 0 0.9478 2.1980 -1.7746 H 0 0 0 0 0 0 1.2871 -0.1695 -2.2957 H 0 0 0 0 0 0 1.8305 -5.2417 -2.3780 N 0 3 0 0 0 0 1.1924 -4.9672 -3.1225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 8 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 30 2 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 30 31 1 0 0 0 M CHG 1 30 1 M END > ZINC00577505 > 12.4132 > 0.000122657 > 1 > ZINC00577505-326 $$$$ ZINC00604088 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.1891 -0.3178 1.0699 C 0 0 0 0 0 0 0.6451 0.9791 1.1443 C 0 0 0 0 0 0 0.6939 1.8396 0.0234 C 0 0 0 0 0 0 1.2739 1.3752 -1.1792 C 0 0 0 0 0 0 1.8174 0.0786 -1.2498 C 0 0 0 0 0 0 1.7782 -0.7666 -0.1262 C 0 0 0 0 0 0 2.3008 -2.0140 -0.1973 F 0 0 0 0 0 0 1.3096 2.1681 -2.2769 F 0 0 0 0 0 0 0.1045 3.2493 0.0942 C 0 0 0 0 0 0 0.2998 3.9490 1.3867 N 0 0 0 0 0 0 1.5655 4.3692 1.6803 C 0 0 0 0 0 0 2.5240 4.2544 0.9074 O 0 0 0 0 0 0 1.7646 4.9319 3.0369 C 0 0 0 0 0 0 2.9862 5.3473 3.6449 C 0 0 0 0 0 0 2.7964 5.8240 4.9166 C 0 0 0 0 0 0 1.1119 5.7726 5.3721 S 0 0 0 0 0 0 0.6637 5.0910 3.8217 C 0 0 0 0 0 0 -0.5872 4.7504 3.4100 N 0 0 0 0 0 0 -0.7689 4.0585 2.2482 C 0 0 0 0 0 0 -1.8412 3.4994 1.9911 O 0 0 0 0 0 0 -1.7574 5.1641 4.2035 C 0 0 0 0 0 0 -2.0220 6.6551 4.0060 C 0 0 0 0 0 0 -1.8616 7.1104 2.8512 O 0 0 0 0 0 0 1.1515 -0.9719 1.9285 H 0 0 0 0 0 0 0.1828 1.3032 2.0652 H 0 0 0 0 0 0 2.2627 -0.2669 -2.1696 H 0 0 0 0 0 0 0.5508 3.8621 -0.6914 H 0 0 0 0 0 0 -0.9444 3.1871 -0.1992 H 0 0 0 0 0 0 3.9327 5.2853 3.1275 H 0 0 0 0 0 0 3.5236 6.2188 5.6096 H 0 0 0 0 0 0 -2.6743 4.6351 3.9451 H 0 0 0 0 0 0 -1.5933 4.9630 5.2613 H 0 0 0 0 0 0 -2.3463 7.3110 5.0172 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC00604088 > -34.3929 > 0.000118016 > 1 > ZINC00604088-327 $$$$ ZINC00608429 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -4.4133 3.8708 -1.3660 C 0 0 0 0 0 0 -2.9575 4.3394 -1.3142 C 0 0 0 0 0 0 -2.3656 3.8737 -0.1145 O 0 0 0 0 0 0 -1.0789 4.1616 0.1582 C 0 0 0 0 0 0 -0.3779 4.8280 -0.6077 O 0 0 0 0 0 0 -0.6315 3.6012 1.4394 C 0 0 0 0 0 0 0.6283 3.7151 2.0169 C 0 0 0 0 0 0 0.5424 3.0098 3.2076 N 0 0 0 0 0 0 -0.6915 2.5230 3.3162 C 0 0 0 0 0 0 -1.4582 2.8405 2.2844 N 0 0 0 0 0 0 1.3142 2.9053 3.8535 H 0 0 0 0 0 0 1.9417 4.3329 1.7181 C 0 0 0 0 0 0 2.8694 4.1430 2.5056 O 0 0 0 0 0 0 2.0403 5.0729 0.6026 N 0 0 0 0 0 0 3.1532 5.7740 0.0610 C 0 0 0 0 0 0 3.0247 6.2368 -1.2665 C 0 0 0 0 0 0 4.0715 6.9504 -1.8816 C 0 0 0 0 0 0 5.2571 7.2136 -1.1702 C 0 0 0 0 0 0 5.3929 6.7664 0.1570 C 0 0 0 0 0 0 4.3468 6.0521 0.7732 C 0 0 0 0 0 0 6.8427 7.0995 1.0304 Cl 0 0 0 0 0 0 -4.4742 2.7826 -1.3402 H 0 0 0 0 0 0 -4.9786 4.2587 -0.5184 H 0 0 0 0 0 0 -4.8996 4.2131 -2.2793 H 0 0 0 0 0 0 -2.9105 5.4287 -1.3529 H 0 0 0 0 0 0 -2.4067 3.9546 -2.1737 H 0 0 0 0 0 0 -1.0323 1.9308 4.1539 H 0 0 0 0 0 0 1.1965 5.0970 0.0327 H 0 0 0 0 0 0 2.1195 6.0441 -1.8261 H 0 0 0 0 0 0 3.9644 7.2965 -2.8993 H 0 0 0 0 0 0 6.0621 7.7613 -1.6383 H 0 0 0 0 0 0 4.4869 5.7370 1.7954 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 27 1 0 0 0 9 10 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 32 1 0 0 0 M END > ZINC00608429 > -0.781441 > 0.000100057 > 1 > ZINC00608429-328 $$$$ ZINC00608429 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.2777 3.7014 -2.0728 C 0 0 0 0 0 0 -3.3154 4.6296 -0.8522 C 0 0 0 0 0 0 -2.5766 4.0716 0.2308 O 0 0 0 0 0 0 -1.2614 4.3304 0.3648 C 0 0 0 0 0 0 -0.6095 5.0380 -0.3973 O 0 0 0 0 0 0 -0.6971 3.6485 1.5577 C 0 0 0 0 0 0 0.5804 3.5952 2.0696 C 0 0 0 0 0 0 -0.7259 2.3730 3.3850 C 0 0 0 0 0 0 -1.4782 2.8901 2.3963 N 0 0 0 0 0 0 -2.4764 2.7487 2.2620 H 0 0 0 0 0 0 1.8945 4.1652 1.6026 C 0 0 0 0 0 0 2.8937 3.7876 2.2092 O 0 0 0 0 0 0 1.9012 5.0557 0.5974 N 0 0 0 0 0 0 3.0035 5.7290 -0.0002 C 0 0 0 0 0 0 2.7864 6.3103 -1.2688 C 0 0 0 0 0 0 3.8204 7.0079 -1.9231 C 0 0 0 0 0 0 5.0808 7.1384 -1.3105 C 0 0 0 0 0 0 5.3049 6.5750 -0.0411 C 0 0 0 0 0 0 4.2724 5.8765 0.6146 C 0 0 0 0 0 0 6.8437 6.7447 0.7175 Cl 0 0 0 0 0 0 -2.2618 3.5726 -2.4475 H 0 0 0 0 0 0 -3.6798 2.7161 -1.8359 H 0 0 0 0 0 0 -3.8756 4.1135 -2.8865 H 0 0 0 0 0 0 -4.3486 4.7593 -0.5289 H 0 0 0 0 0 0 -2.9479 5.6238 -1.1127 H 0 0 0 0 0 0 -1.0638 1.7313 4.1858 H 0 0 0 0 0 0 1.0093 5.2257 0.1409 H 0 0 0 0 0 0 1.8264 6.2249 -1.7589 H 0 0 0 0 0 0 3.6489 7.4456 -2.8963 H 0 0 0 0 0 0 5.8760 7.6739 -1.8096 H 0 0 0 0 0 0 4.4870 5.4739 1.5925 H 0 0 0 0 0 0 0.5319 2.7974 3.1795 N 0 3 0 0 0 0 1.3612 2.5759 3.7276 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 9 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 32 2 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC00608429 > 18.7907 > 0.000184289 > 1 > ZINC00608429-329 $$$$ ZINC00608663 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.1626 3.5227 0.5348 C 0 0 0 0 0 0 -1.1769 2.0305 0.2713 C 0 0 0 0 0 0 -2.3926 1.3162 0.1717 C 0 0 0 0 0 0 -2.3889 -0.0772 -0.0794 C 0 0 0 0 0 0 -1.1752 -0.7840 -0.2360 C 0 0 0 0 0 0 0.0342 -0.0642 -0.1339 C 0 0 0 0 0 0 0.0176 1.3053 0.1126 C 0 0 0 0 0 0 1.3270 1.7785 0.1645 N 0 0 0 0 0 0 2.1958 0.7857 -0.0351 C 0 0 0 0 0 0 3.4153 0.9218 -0.0631 O 0 0 0 0 0 0 1.4652 -0.5622 -0.2613 C 0 0 1 0 0 0 1.8076 -1.6149 0.8252 C 0 0 0 0 0 0 3.2846 -2.0329 0.9271 C 0 0 0 0 0 0 3.9544 -2.1409 -0.1015 O 0 0 0 0 0 0 3.8754 -2.3347 2.2337 C 0 0 0 0 0 0 5.1815 -2.6428 2.5185 C 0 0 0 0 0 0 5.4077 -2.8932 3.9048 C 0 0 0 0 0 0 4.2685 -2.7780 4.6589 C 0 0 0 0 0 0 2.8890 -2.3599 3.6782 S 0 0 0 0 0 0 1.7381 -1.0333 -1.5695 O 0 0 0 0 0 0 -1.2098 -2.4847 -0.5331 Cl 0 0 0 0 0 0 -0.6776 4.0475 -0.2888 H 0 0 0 0 0 0 -2.1739 3.9171 0.6383 H 0 0 0 0 0 0 -0.6182 3.7411 1.4538 H 0 0 0 0 0 0 -3.3364 1.8300 0.2838 H 0 0 0 0 0 0 -3.3255 -0.6102 -0.1555 H 0 0 0 0 0 0 1.5774 2.7440 0.2984 H 0 0 0 0 0 0 1.4943 -1.2030 1.7821 H 0 0 0 0 0 0 1.2202 -2.5181 0.6713 H 0 0 0 0 0 0 5.9703 -2.6930 1.7806 H 0 0 0 0 0 0 6.3849 -3.1467 4.2914 H 0 0 0 0 0 0 4.1537 -2.9151 5.7252 H 0 0 0 0 0 0 2.6771 -1.1853 -1.6066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00608663 > 11_R_20_9_6_12 > 12.6412 > 5.59021e-05 > 1 > 11_R_20_9_6_12 > 11_R_20_9_6_12 > ZINC00608663-330 $$$$ ZINC00609246 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.8763 -6.3209 0.1987 C 0 0 0 0 0 0 2.6521 -7.0180 0.0132 O 0 0 0 0 0 0 1.4918 -6.2780 -0.0928 C 0 0 0 0 0 0 1.4310 -4.8655 -0.0068 C 0 0 0 0 0 0 0.1941 -4.1882 -0.1239 C 0 0 0 0 0 0 -0.9873 -4.9331 -0.3376 C 0 0 0 0 0 0 -0.9362 -6.3357 -0.4235 C 0 0 0 0 0 0 0.3013 -7.0020 -0.2990 C 0 0 0 0 0 0 0.3863 -8.3601 -0.3758 O 0 0 0 0 0 0 -2.3988 -7.2171 -0.6828 Cl 0 0 0 0 0 0 0.1375 -2.6953 -0.0354 C 0 0 0 0 0 0 -1.0669 -2.0633 0.3086 N 0 0 0 0 0 0 -1.8788 -2.6223 0.5037 H 0 0 0 0 0 0 -1.2389 -0.7401 0.4233 C 0 0 0 0 0 0 -2.3211 -0.2437 0.7284 O 0 0 0 0 0 0 -0.0201 0.0854 0.1573 C 0 0 0 0 0 0 -0.0455 1.4936 0.2358 C 0 0 0 0 0 0 1.1274 2.2301 -0.0212 C 0 0 0 0 0 0 2.3199 1.5585 -0.3553 C 0 0 0 0 0 0 2.3427 0.1517 -0.4330 C 0 0 0 0 0 0 1.1732 -0.5929 -0.1771 C 0 0 0 0 0 0 1.2134 -1.9938 -0.2599 N 0 0 0 0 0 0 3.8756 -5.7539 1.1307 H 0 0 0 0 0 0 4.6952 -7.0384 0.2516 H 0 0 0 0 0 0 4.0827 -5.6473 -0.6342 H 0 0 0 0 0 0 2.3271 -4.2845 0.1533 H 0 0 0 0 0 0 -1.9448 -4.4475 -0.4510 H 0 0 0 0 0 0 1.2922 -8.6180 -0.2758 H 0 0 0 0 0 0 -0.9626 2.0052 0.4927 H 0 0 0 0 0 0 1.1114 3.3090 0.0378 H 0 0 0 0 0 0 3.2194 2.1230 -0.5531 H 0 0 0 0 0 0 3.2616 -0.3547 -0.6909 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 11 22 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 M END > ZINC00609246 > -14.5231 > 0.000155031 > 1 > ZINC00609246-331 $$$$ ZINC00609246 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.9284 -6.2525 0.6147 C 0 0 0 0 0 0 2.7955 -6.9472 0.1169 O 0 0 0 0 0 0 1.6157 -6.2519 -0.0526 C 0 0 0 0 0 0 1.4973 -4.8494 0.1161 C 0 0 0 0 0 0 0.2548 -4.2059 -0.0755 C 0 0 0 0 0 0 -0.8817 -4.9622 -0.4288 C 0 0 0 0 0 0 -0.7733 -6.3524 -0.6018 C 0 0 0 0 0 0 0.4695 -6.9934 -0.4188 C 0 0 0 0 0 0 0.5553 -8.3452 -0.5953 O 0 0 0 0 0 0 -2.1654 -7.2751 -1.0444 Cl 0 0 0 0 0 0 0.1429 -2.7314 0.0954 C 0 0 0 0 0 0 -0.9271 -2.2357 0.6504 N 0 0 0 0 0 0 1.9585 -2.3264 -0.8511 H 0 0 0 0 0 0 -1.0568 -0.8509 0.8122 C 0 0 0 0 0 0 -2.0411 -0.3278 1.3332 O 0 0 0 0 0 0 0.0687 0.0329 0.3186 C 0 0 0 0 0 0 0.0274 1.4389 0.4401 C 0 0 0 0 0 0 1.0998 2.2179 -0.0397 C 0 0 0 0 0 0 2.2130 1.5966 -0.6412 C 0 0 0 0 0 0 2.2605 0.1939 -0.7655 C 0 0 0 0 0 0 1.1865 -0.5811 -0.2831 C 0 0 0 0 0 0 1.1716 -1.9193 -0.3707 N 0 0 0 0 0 0 3.7241 -5.7980 1.5851 H 0 0 0 0 0 0 4.7498 -6.9566 0.7477 H 0 0 0 0 0 0 4.2633 -5.4847 -0.0835 H 0 0 0 0 0 0 2.3486 -4.2551 0.4083 H 0 0 0 0 0 0 -1.8377 -4.4781 -0.5704 H 0 0 0 0 0 0 -0.2868 -8.7147 -0.8175 H 0 0 0 0 0 0 -0.8235 1.9222 0.8989 H 0 0 0 0 0 0 1.0666 3.2941 0.0537 H 0 0 0 0 0 0 3.0316 2.1990 -1.0077 H 0 0 0 0 0 0 3.1201 -0.2680 -1.2285 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 11 22 1 0 0 0 11 12 2 0 0 0 12 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 M END > ZINC00609246 > -5.78537 > 0.000184505 > 1 > ZINC00609246-332 $$$$ ZINC00609246 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.8874 -6.2460 -0.1535 C 0 0 0 0 0 0 2.6595 -6.9605 -0.1479 O 0 0 0 0 0 0 1.4858 -6.2338 -0.1176 C 0 0 0 0 0 0 1.4189 -4.8197 -0.0917 C 0 0 0 0 0 0 0.1718 -4.1478 -0.0613 C 0 0 0 0 0 0 -1.0150 -4.9186 -0.0571 C 0 0 0 0 0 0 -0.9615 -6.3227 -0.0826 C 0 0 0 0 0 0 0.2888 -6.9746 -0.1127 C 0 0 0 0 0 0 0.3827 -8.3346 -0.1380 O 0 0 0 0 0 0 -2.4333 -7.2279 -0.0765 Cl 0 0 0 0 0 0 0.1085 -2.6675 -0.0344 C 0 0 0 0 0 0 -1.0942 -2.1013 -0.0055 N 0 0 0 0 0 0 -2.3884 0.7251 0.0650 H 0 0 0 0 0 0 -1.1704 -0.7675 0.0191 C 0 0 0 0 0 0 -2.4159 -0.2143 0.0485 O 0 0 0 0 0 0 -0.0168 0.0352 0.0150 C 0 0 0 0 0 0 -0.0496 1.4492 0.0402 C 0 0 0 0 0 0 1.1566 2.1757 0.0339 C 0 0 0 0 0 0 2.3873 1.4946 0.0026 C 0 0 0 0 0 0 2.4080 0.0871 -0.0223 C 0 0 0 0 0 0 1.2141 -0.6588 -0.0166 C 0 0 0 0 0 0 1.2588 -1.9978 -0.0407 N 0 0 0 0 0 0 4.0000 -5.6389 0.7459 H 0 0 0 0 0 0 4.7160 -6.9536 -0.1782 H 0 0 0 0 0 0 3.9736 -5.6075 -1.0339 H 0 0 0 0 0 0 2.3212 -4.2288 -0.0948 H 0 0 0 0 0 0 -1.9816 -4.4369 -0.0342 H 0 0 0 0 0 0 1.2988 -8.5731 -0.1559 H 0 0 0 0 0 0 -0.9815 1.9921 0.0644 H 0 0 0 0 0 0 1.1408 3.2580 0.0531 H 0 0 0 0 0 0 3.3143 2.0501 -0.0022 H 0 0 0 0 0 0 3.3474 -0.4427 -0.0464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 11 22 2 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 M END > ZINC00609246 > -102.858 > 0.00020032 > 1 > ZINC00609246-333 $$$$ ZINC00614270 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.0775 3.5953 0.4424 C 0 0 0 0 0 0 -1.7574 4.0514 0.6553 C 0 0 0 0 0 0 -0.6982 3.2143 0.2639 C 0 0 0 0 0 0 -0.9376 1.9670 -0.3033 C 0 0 0 0 0 0 -2.2442 1.4837 -0.5259 C 0 0 0 0 0 0 -3.3171 2.3276 -0.1446 C 0 0 0 0 0 0 -2.4907 0.1186 -1.1569 C 0 0 0 0 0 0 -3.7879 -0.1896 -1.1804 F 0 0 0 0 0 0 -2.0311 0.1222 -2.4079 F 0 0 0 0 0 0 -1.8431 -0.8218 -0.4691 F 0 0 0 0 0 0 0.2905 1.3473 -0.5607 N 0 0 0 0 0 0 1.3039 2.1211 -0.1654 C 0 0 0 0 0 0 2.4863 1.7915 -0.1462 O 0 0 0 0 0 0 0.7869 3.4731 0.3828 C 0 0 1 0 0 0 1.2068 4.7185 -0.4365 C 0 0 0 0 0 0 2.6917 4.8096 -0.8028 C 0 0 0 0 0 0 3.4898 5.2722 0.0118 O 0 0 0 0 0 0 3.1131 4.3487 -2.1244 C 0 0 0 0 0 0 4.3532 4.3242 -2.7024 C 0 0 0 0 0 0 4.1889 3.7617 -3.9991 C 0 0 0 0 0 0 2.8580 3.4809 -4.1209 C 0 0 0 0 0 0 2.1883 3.8333 -2.9889 O 0 0 0 0 0 0 1.1791 3.6070 1.7351 O 0 0 0 0 0 0 -3.9119 4.2173 0.7347 H 0 0 0 0 0 0 -1.5610 5.0108 1.1132 H 0 0 0 0 0 0 -4.3352 2.0006 -0.2969 H 0 0 0 0 0 0 0.3840 0.4034 -0.9044 H 0 0 0 0 0 0 0.6417 4.7345 -1.3677 H 0 0 0 0 0 0 0.9226 5.6245 0.0971 H 0 0 0 0 0 0 5.2657 4.6678 -2.2357 H 0 0 0 0 0 0 4.9491 3.5814 -4.7457 H 0 0 0 0 0 0 2.2513 3.0497 -4.9047 H 0 0 0 0 0 0 2.1174 3.4645 1.7653 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00614270 > 14_R_23_12_3_15 > 22.0799 > 5.36573e-05 > 1 > 14_R_23_12_3_15 > 14_R_23_12_3_15 > ZINC00614270-334 $$$$ ZINC00618363 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.6479 -3.8717 0.0726 C 0 0 0 0 0 0 -2.1355 -3.9655 0.0746 C 0 0 0 0 0 0 -1.3623 -2.8039 0.3178 C 0 0 0 0 0 0 0.0438 -2.9167 0.3209 C 0 0 0 0 0 0 0.6414 -4.1417 0.0658 C 0 0 0 0 0 0 -0.0964 -5.3080 -0.1831 C 0 0 0 0 0 0 -1.5036 -5.2111 -0.1734 C 0 0 0 0 0 0 0.8332 -7.0622 -0.5517 Br 0 0 0 0 0 0 2.0263 -3.9843 0.0849 N 0 0 0 0 0 0 2.3725 -2.7166 0.3332 C 0 0 0 0 0 0 3.5298 -2.3101 0.3816 O 0 0 0 0 0 0 1.1405 -1.9556 0.5204 C 0 0 0 0 0 0 1.1833 -0.6353 0.8028 C 0 0 0 0 0 0 0.0115 0.2170 1.0369 C 0 0 0 0 0 0 -0.8755 -0.0966 1.8301 O 0 0 0 0 0 0 -0.0405 1.5130 0.3563 C 0 0 0 0 0 0 -0.9061 2.5542 0.5772 C 0 0 0 0 0 0 -0.6703 3.6688 -0.2820 C 0 0 0 0 0 0 0.3704 3.4609 -1.1502 C 0 0 0 0 0 0 1.0847 1.8852 -0.9320 S 0 0 0 0 0 0 -4.0080 -3.5970 -0.9191 H 0 0 0 0 0 0 -4.1011 -4.8235 0.3515 H 0 0 0 0 0 0 -3.9907 -3.1177 0.7824 H 0 0 0 0 0 0 -1.8563 -1.8608 0.4914 H 0 0 0 0 0 0 -2.0937 -6.0957 -0.3631 H 0 0 0 0 0 0 2.6720 -4.7397 -0.0853 H 0 0 0 0 0 0 2.1443 -0.1437 0.8577 H 0 0 0 0 0 0 -1.6904 2.5475 1.3212 H 0 0 0 0 0 0 -1.2655 4.5698 -0.2325 H 0 0 0 0 0 0 0.7610 4.1314 -1.9031 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 M END > ZINC00618363 > 5.78737 > 7.05215e-05 > 1 > ZINC00618363-335 $$$$ ZINC00618367 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -4.2338 4.1891 -1.5342 C 0 0 0 0 0 0 -3.0349 3.5780 -0.8383 C 0 0 0 0 0 0 -3.2279 2.5755 0.1477 C 0 0 0 0 0 0 -2.1257 1.9918 0.8120 C 0 0 0 0 0 0 -0.8449 2.4452 0.4581 C 0 0 0 0 0 0 -0.6439 3.4238 -0.4996 C 0 0 0 0 0 0 -1.7297 4.0144 -1.1710 C 0 0 0 0 0 0 0.7947 3.6426 -0.6015 C 0 0 0 0 0 0 1.4260 4.5099 -1.4263 C 0 0 0 0 0 0 2.8835 4.7242 -1.5023 C 0 0 0 0 0 0 3.4954 4.4962 -2.5436 O 0 0 0 0 0 0 3.6028 5.2108 -0.3240 C 0 0 0 0 0 0 4.9431 5.0921 -0.0386 C 0 0 0 0 0 0 5.3063 5.6895 1.2063 C 0 0 0 0 0 0 4.2235 6.2535 1.8206 C 0 0 0 0 0 0 2.7441 6.0894 0.9273 S 0 0 0 0 0 0 4.2962 7.2068 3.5989 Br 0 0 0 0 0 0 1.4034 2.7034 0.3500 C 0 0 0 0 0 0 2.5889 2.4970 0.5891 O 0 0 0 0 0 0 0.3998 2.0443 0.9455 N 0 0 0 0 0 0 -4.6099 5.0371 -0.9615 H 0 0 0 0 0 0 -3.9707 4.5389 -2.5330 H 0 0 0 0 0 0 -5.0381 3.4598 -1.6364 H 0 0 0 0 0 0 -4.2276 2.2499 0.3981 H 0 0 0 0 0 0 -2.2691 1.2274 1.5616 H 0 0 0 0 0 0 -1.5714 4.7788 -1.9176 H 0 0 0 0 0 0 0.8381 5.0941 -2.1153 H 0 0 0 0 0 0 5.6585 4.5923 -0.6761 H 0 0 0 0 0 0 6.3139 5.6845 1.5947 H 0 0 0 0 0 0 0.5271 1.3289 1.6430 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 M END > ZINC00618367 > -0.220393 > 0.00012034 > 1 > ZINC00618367-336 $$$$ ZINC00618368 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.5045 3.2757 2.5928 C 0 0 0 0 0 0 1.5268 1.8633 2.0455 C 0 0 0 0 0 0 0.4923 0.9570 2.3893 C 0 0 0 0 0 0 0.5005 -0.3648 1.8939 C 0 0 0 0 0 0 1.5620 -0.7354 1.0529 C 0 0 0 0 0 0 2.5798 0.1388 0.6985 C 0 0 0 0 0 0 2.5854 1.4569 1.1984 C 0 0 0 0 0 0 3.4925 -0.6152 -0.1751 C 0 0 0 0 0 0 4.6382 -0.3017 -0.8181 C 0 0 0 0 0 0 5.2744 1.0202 -0.8079 C 0 0 0 0 0 0 4.6628 2.0430 -1.1118 O 0 0 0 0 0 0 6.7032 1.0923 -0.5028 C 0 0 0 0 0 0 7.5454 2.1720 -0.6397 C 0 0 0 0 0 0 8.8864 1.8938 -0.2356 C 0 0 0 0 0 0 9.0161 0.6053 0.2008 C 0 0 0 0 0 0 7.5410 -0.3084 0.1407 S 0 0 0 0 0 0 10.7450 -0.1979 0.8648 Br 0 0 0 0 0 0 2.9330 -1.9598 -0.2642 C 0 0 0 0 0 0 3.3808 -2.9291 -0.8710 O 0 0 0 0 0 0 1.8061 -1.9731 0.4576 N 0 0 0 0 0 0 2.0497 3.3232 3.5357 H 0 0 0 0 0 0 1.9684 3.9712 1.8924 H 0 0 0 0 0 0 0.4820 3.6109 2.7690 H 0 0 0 0 0 0 -0.3106 1.2736 3.0396 H 0 0 0 0 0 0 -0.2818 -1.0611 2.1584 H 0 0 0 0 0 0 3.3711 2.1535 0.9537 H 0 0 0 0 0 0 5.1503 -1.0713 -1.3779 H 0 0 0 0 0 0 7.2396 3.1396 -1.0128 H 0 0 0 0 0 0 9.6821 2.6231 -0.2757 H 0 0 0 0 0 0 1.2128 -2.7788 0.5706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 20 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 M END > ZINC00618368 > 1.18361 > 0.000148053 > 1 > ZINC00618368-337 $$$$ ZINC00618937 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.1187 12.6948 0.4543 C 0 0 0 0 0 0 1.0447 11.5941 0.2968 N 0 0 0 0 0 0 0.8230 10.2379 0.4419 C 0 0 0 0 0 0 -0.2705 9.4179 0.7693 C 0 0 0 0 0 0 -0.0796 8.0224 0.8165 C 0 0 0 0 0 0 1.1921 7.4631 0.5298 C 0 0 0 0 0 0 2.2791 8.3141 0.2201 C 0 0 0 0 0 0 2.1045 9.7129 0.1656 C 0 0 0 0 0 0 2.9858 10.7407 -0.1211 N 0 0 0 0 0 0 2.3374 11.8628 -0.0373 N 0 0 0 0 0 0 1.4150 5.9814 0.5912 C 0 0 0 0 0 0 2.4904 5.5267 0.9734 O 0 0 0 0 0 0 0.3957 5.2446 0.1185 N 0 0 0 0 0 0 0.2684 3.8301 0.0470 C 0 0 0 0 0 0 -0.6941 3.3102 -0.8446 C 0 0 0 0 0 0 -0.8843 1.9201 -0.9584 C 0 0 0 0 0 0 -0.1204 1.0375 -0.1714 C 0 0 0 0 0 0 0.8331 1.5402 0.7398 C 0 0 0 0 0 0 1.0239 2.9346 0.8435 C 0 0 0 0 0 0 1.6603 0.5952 1.6000 C 0 0 0 0 0 0 1.0807 -0.6025 1.6951 F 0 0 0 0 0 0 2.8662 0.4442 1.0548 F 0 0 0 0 0 0 1.8004 1.0905 2.8298 F 0 0 0 0 0 0 0.1599 13.3408 -0.4231 H 0 0 0 0 0 0 -0.8974 12.3181 0.5686 H 0 0 0 0 0 0 0.3862 13.2732 1.3388 H 0 0 0 0 0 0 -1.2354 9.8502 0.9893 H 0 0 0 0 0 0 -0.9116 7.3898 1.0916 H 0 0 0 0 0 0 3.2557 7.8960 0.0202 H 0 0 0 0 0 0 -0.3527 5.7841 -0.2843 H 0 0 0 0 0 0 -1.2890 3.9711 -1.4590 H 0 0 0 0 0 0 -1.6157 1.5288 -1.6511 H 0 0 0 0 0 0 -0.2667 -0.0290 -0.2643 H 0 0 0 0 0 0 1.7579 3.2910 1.5511 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 M END > ZINC00618937 > 5.75236 > 0.000111316 > 1 > ZINC00618937-338 $$$$ ZINC00619985 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.3489 11.9523 0.4728 C 0 0 0 0 0 0 0.4642 10.8483 -0.1136 C 0 0 0 0 0 0 1.0305 9.5829 0.1875 O 0 0 0 0 0 0 0.4116 8.4740 -0.2390 C 0 0 0 0 0 0 -0.6372 8.4732 -0.8792 O 0 0 0 0 0 0 1.1614 7.3919 0.1811 N 0 0 0 0 0 0 0.9186 6.0184 -0.0497 C 0 0 0 0 0 0 -0.1022 5.5559 -0.7814 N 0 0 0 0 0 0 -0.1025 4.1698 -0.8539 N 0 0 0 0 0 0 0.9283 3.6272 -0.1942 C 0 0 0 0 0 0 1.9677 4.7868 0.6312 S 0 0 0 0 0 0 1.1607 2.1948 -0.0697 C 0 0 0 0 0 0 0.1390 1.3909 0.4815 C 0 0 0 0 0 0 0.3230 0.0024 0.6294 C 0 0 0 0 0 0 1.5313 -0.5922 0.2204 C 0 0 0 0 0 0 2.5488 0.2022 -0.3422 C 0 0 0 0 0 0 2.3693 1.5917 -0.4936 C 0 0 0 0 0 0 3.8552 2.6634 -1.3524 Br 0 0 0 0 0 0 1.4299 11.8566 1.5557 H 0 0 0 0 0 0 2.3546 11.9129 0.0538 H 0 0 0 0 0 0 0.9343 12.9365 0.2543 H 0 0 0 0 0 0 0.3796 10.9677 -1.1949 H 0 0 0 0 0 0 -0.5426 10.9113 0.3024 H 0 0 0 0 0 0 1.9824 7.6353 0.7078 H 0 0 0 0 0 0 -0.7915 1.8461 0.7912 H 0 0 0 0 0 0 -0.4644 -0.6053 1.0532 H 0 0 0 0 0 0 1.6749 -1.6577 0.3295 H 0 0 0 0 0 0 3.4717 -0.2541 -0.6689 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 M END > ZINC00619985 > -8.32805 > 9.37896e-05 > 1 > ZINC00619985-339 $$$$ ZINC00641277 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 4.0562 -5.5024 -0.2683 C 0 0 0 0 0 0 3.3407 -4.1767 -0.4831 C 0 0 0 0 0 0 2.3006 -4.1370 -1.1348 O 0 0 0 0 0 0 3.8993 -3.0945 0.0734 N 0 0 0 0 0 0 3.3180 -1.8049 0.0433 C 0 0 0 0 0 0 3.2388 -1.0700 -1.1721 C 0 0 0 0 0 0 2.6384 0.2060 -1.1939 C 0 0 0 0 0 0 2.1417 0.7400 0.0071 C 0 0 0 0 0 0 2.2487 0.0320 1.2120 C 0 0 0 0 0 0 2.8432 -1.2460 1.2560 C 0 0 0 0 0 0 3.0000 -2.1282 2.7388 Cl 0 0 0 0 0 0 1.6589 0.8502 2.3017 C 0 0 0 0 0 0 1.5708 0.5825 3.4987 O 0 0 0 0 0 0 1.1990 2.0869 1.6357 C 0 0 0 0 0 0 1.4888 2.0170 0.2701 C 0 0 0 0 0 0 1.1504 3.0756 -0.5924 C 0 0 0 0 0 0 0.5112 4.2102 -0.0431 C 0 0 0 0 0 0 0.2201 4.2770 1.3410 C 0 0 0 0 0 0 0.5640 3.2082 2.1985 C 0 0 0 0 0 0 4.0412 -1.7810 -2.8884 Br 0 0 0 0 0 0 4.1007 -5.7469 0.7929 H 0 0 0 0 0 0 3.5252 -6.3055 -0.7804 H 0 0 0 0 0 0 5.0701 -5.4590 -0.6658 H 0 0 0 0 0 0 4.6611 -3.2420 0.7159 H 0 0 0 0 0 0 2.5754 0.7614 -2.1180 H 0 0 0 0 0 0 1.3710 3.0251 -1.6489 H 0 0 0 0 0 0 0.2409 5.0354 -0.6864 H 0 0 0 0 0 0 -0.2698 5.1518 1.7448 H 0 0 0 0 0 0 0.3473 3.2451 3.2571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC00641277 > 16.3423 > 9.93519e-05 > 1 > ZINC00641277-340 $$$$ ZINC00642689 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.3992 3.4833 -6.3248 C 0 0 0 0 0 0 -0.5657 3.2384 -4.9486 C 0 0 0 0 0 0 -1.0019 4.2718 -4.0847 C 0 0 0 0 0 0 -1.2512 5.5586 -4.6159 C 0 0 0 0 0 0 -1.0816 5.7978 -5.9933 C 0 0 0 0 0 0 -0.6583 4.7631 -6.8467 C 0 0 0 0 0 0 -0.4241 5.1136 -8.8224 Br 0 0 0 0 0 0 -1.7984 6.8545 -3.6115 Cl 0 0 0 0 0 0 -1.1443 4.0717 -2.6890 N 0 0 0 0 0 0 -1.4769 2.9577 -2.0229 C 0 0 0 0 0 0 -1.8232 1.9168 -2.5903 O 0 0 0 0 0 0 -1.5199 3.0659 -0.4766 C 0 0 1 0 0 0 -2.1257 3.9481 -0.2637 H 0 0 0 0 0 0 -2.2311 1.8577 0.1927 C 0 0 0 0 0 0 -1.3214 0.6471 0.3456 C 0 0 0 0 0 0 0.0192 0.7158 0.2651 C 0 0 0 0 0 0 0.7774 2.0104 0.0198 C 0 0 0 0 0 0 -0.1239 3.2585 0.1945 C 0 0 1 0 0 0 -0.3000 3.3831 1.2626 H 0 0 0 0 0 0 0.6023 4.5545 -0.2183 C 0 0 0 0 0 0 -0.1021 5.4885 -0.6665 O 0 0 0 0 0 0 -0.0667 2.6902 -6.9774 H 0 0 0 0 0 0 -0.3439 2.2556 -4.5588 H 0 0 0 0 0 0 -1.2786 6.7799 -6.3940 H 0 0 0 0 0 0 -0.8725 4.8506 -2.0678 H 0 0 0 0 0 0 -3.1125 1.5679 -0.3807 H 0 0 0 0 0 0 -2.5901 2.1407 1.1818 H 0 0 0 0 0 0 -1.8016 -0.3012 0.5329 H 0 0 0 0 0 0 0.6138 -0.1799 0.3632 H 0 0 0 0 0 0 1.6183 2.0694 0.7118 H 0 0 0 0 0 0 1.2032 1.9856 -0.9841 H 0 0 0 0 0 0 1.8444 4.5905 -0.1027 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC00642689 > 12_S_10_18_14_13 > 18_R_20_12_17_19 > -31.1222 > 8.04714e-05 > 1 > 12_S_10_18_14_13 > 18_R_20_12_17_19 > 12_S_10_18_14_13 > 18_R_20_12_17_19 > ZINC00642689-341 $$$$ ZINC00668336 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.4062 0.9601 -2.4578 C 0 0 0 0 0 0 -2.9868 0.5028 -1.1450 C 0 0 0 0 0 0 -4.1436 -0.2355 -1.0843 C 0 0 0 0 0 0 -4.6128 -0.5598 0.5559 S 0 0 0 0 0 0 -3.2323 0.3044 1.1960 C 0 0 0 0 0 0 -2.4405 0.7762 0.1636 C 0 0 0 0 0 0 -1.1669 1.5252 0.4328 C 0 0 0 0 0 0 -1.0053 2.2506 1.4098 O 0 0 0 0 0 0 -0.1600 1.2716 -0.3932 N 0 0 0 0 0 0 -3.0002 0.4913 2.5247 N 0 0 0 0 0 0 -3.5364 -0.1208 3.5930 C 0 0 0 0 0 0 -4.4190 -0.9759 3.5529 O 0 0 0 0 0 0 -3.0165 0.3662 4.9155 C 0 0 0 0 0 0 -3.8608 0.3537 6.0485 C 0 0 0 0 0 0 -3.3848 0.7902 7.3009 C 0 0 0 0 0 0 -2.0550 1.2338 7.4311 C 0 0 0 0 0 0 -1.2022 1.2348 6.3118 C 0 0 0 0 0 0 -1.6770 0.8006 5.0603 C 0 0 0 0 0 0 0.7097 1.8545 6.5008 Br 0 0 0 0 0 0 -4.9862 -0.7357 -2.2124 C 0 0 0 0 0 0 -1.6453 0.2682 -2.8181 H 0 0 0 0 0 0 -3.1683 1.0343 -3.2337 H 0 0 0 0 0 0 -1.9575 1.9506 -2.3788 H 0 0 0 0 0 0 -0.2886 0.6115 -1.1416 H 0 0 0 0 0 0 0.7253 1.7181 -0.2168 H 0 0 0 0 0 0 -2.2997 1.1901 2.7355 H 0 0 0 0 0 0 -4.8811 0.0062 5.9537 H 0 0 0 0 0 0 -4.0391 0.7806 8.1607 H 0 0 0 0 0 0 -1.6837 1.5675 8.3888 H 0 0 0 0 0 0 -0.9952 0.7995 4.2222 H 0 0 0 0 0 0 -4.3800 -1.2614 -2.9502 H 0 0 0 0 0 0 -5.7489 -1.4292 -1.8565 H 0 0 0 0 0 0 -5.4944 0.0892 -2.7118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00668336 > -12.236 > 0.000134422 > 1 > ZINC00668336-342 $$$$ ZINC00670384 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.1134 -1.4530 5.0558 C 0 0 0 0 0 0 2.3707 -1.1183 3.7786 C 0 0 0 0 0 0 1.0093 -1.4654 3.6419 C 0 0 0 0 0 0 0.3185 -1.1582 2.4527 C 0 0 0 0 0 0 0.9940 -0.5046 1.4039 C 0 0 0 0 0 0 2.3531 -0.1602 1.5309 C 0 0 0 0 0 0 3.0425 -0.4684 2.7208 C 0 0 0 0 0 0 0.1197 -0.0807 -0.1015 S 0 0 0 0 0 0 -1.2322 -0.6579 -0.0818 O 0 0 0 0 0 0 1.0172 -0.2558 -1.2514 O 0 0 0 0 0 0 -0.0918 1.6272 0.0210 N 0 0 0 0 0 0 -0.5833 2.3620 1.0355 C 0 0 0 0 0 0 -1.4965 1.8240 1.9693 C 0 0 0 0 0 0 -1.9883 2.6196 3.0217 C 0 0 0 0 0 0 -1.5784 3.9597 3.1495 C 0 0 0 0 0 0 -0.6753 4.5076 2.2143 C 0 0 0 0 0 0 -0.1852 3.7101 1.1610 C 0 0 0 0 0 0 -0.1557 6.1493 2.3430 Cl 0 0 0 0 0 0 -2.2996 5.0717 4.6756 Br 0 0 0 0 0 0 3.5638 -2.4432 4.9809 H 0 0 0 0 0 0 3.9061 -0.7292 5.2482 H 0 0 0 0 0 0 2.4393 -1.4468 5.9129 H 0 0 0 0 0 0 0.4910 -1.9697 4.4452 H 0 0 0 0 0 0 -0.7229 -1.4221 2.3383 H 0 0 0 0 0 0 2.8561 0.3355 0.7134 H 0 0 0 0 0 0 4.0868 -0.2065 2.8161 H 0 0 0 0 0 0 0.3974 2.1197 -0.7089 H 0 0 0 0 0 0 -1.8427 0.8043 1.8853 H 0 0 0 0 0 0 -2.6869 2.2045 3.7328 H 0 0 0 0 0 0 0.5064 4.1482 0.4565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 M END > ZINC00670384 > -6.65208 > 9.94018e-05 > 1 > ZINC00670384-343 $$$$ ZINC00671261 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.2199 5.8765 1.5676 C 0 0 0 0 0 0 4.5054 5.6869 0.9929 O 0 0 0 0 0 0 4.7734 4.4683 0.4051 C 0 0 0 0 0 0 3.9358 3.3303 0.4997 C 0 0 0 0 0 0 4.2755 2.1211 -0.1496 C 0 0 0 0 0 0 5.4819 2.0519 -0.8835 C 0 0 0 0 0 0 6.3268 3.1734 -0.9698 C 0 0 0 0 0 0 5.9698 4.3719 -0.3287 C 0 0 0 0 0 0 6.7751 5.4665 -0.4082 O 0 0 0 0 0 0 6.0127 0.3462 -1.8317 Br 0 0 0 0 0 0 3.4105 0.9282 -0.0730 C 0 0 0 0 0 0 2.0661 0.8270 -0.1940 C 0 0 0 0 0 0 1.0719 1.8662 -0.5458 C 0 0 0 0 0 0 1.2757 3.0580 -0.7769 O 0 0 0 0 0 0 -0.2385 1.2017 -0.5779 C 0 0 0 0 0 0 -1.5032 1.7507 -0.8570 C 0 0 0 0 0 0 -2.6232 0.8891 -0.8244 C 0 0 0 0 0 0 -2.4678 -0.4855 -0.5191 C 0 0 0 0 0 0 -1.1897 -1.0215 -0.2417 C 0 0 0 0 0 0 -0.0861 -0.1502 -0.2785 C 0 0 0 0 0 0 1.3320 -0.4411 -0.0334 C 0 0 0 0 0 0 1.8123 -1.5359 0.2605 O 0 0 0 0 0 0 3.1210 6.9107 1.8971 H 0 0 0 0 0 0 2.4251 5.6834 0.8450 H 0 0 0 0 0 0 3.0768 5.2383 2.4405 H 0 0 0 0 0 0 3.0250 3.3696 1.0751 H 0 0 0 0 0 0 7.2462 3.1135 -1.5328 H 0 0 0 0 0 0 6.3724 6.1779 0.0726 H 0 0 0 0 0 0 3.9417 0.0180 0.1715 H 0 0 0 0 0 0 -1.6106 2.8010 -1.0906 H 0 0 0 0 0 0 -3.6076 1.2825 -1.0355 H 0 0 0 0 0 0 -3.3345 -1.1310 -0.4992 H 0 0 0 0 0 0 -1.0591 -2.0694 -0.0085 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC00671261 > 26.9405 > 8.88292e-05 > 1 > ZINC00671261-344 $$$$ ZINC00674497 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -6.1604 -1.3366 0.0783 C 0 0 0 0 0 0 -4.9196 -0.4663 0.1241 C 0 0 0 0 0 0 -3.7548 -0.8570 -0.5683 C 0 0 0 0 0 0 -2.6011 -0.0496 -0.5279 C 0 0 0 0 0 0 -2.5981 1.1547 0.2152 C 0 0 0 0 0 0 -3.7731 1.5477 0.8914 C 0 0 0 0 0 0 -4.9261 0.7427 0.8526 C 0 0 0 0 0 0 -6.5819 1.3354 1.8483 Br 0 0 0 0 0 0 -1.3873 2.0397 0.2608 C 0 0 0 0 0 0 -1.5101 3.2578 0.3572 O 0 0 0 0 0 0 -0.2161 1.3860 0.2730 N 0 0 0 0 0 0 1.1117 1.8898 0.3058 C 0 0 0 0 0 0 1.4662 3.2503 0.1278 C 0 0 0 0 0 0 2.8217 3.6557 0.1717 C 0 0 0 0 0 0 3.8211 2.6785 0.3923 C 0 0 0 0 0 0 3.4743 1.3240 0.5595 C 0 0 0 0 0 0 2.1247 0.9339 0.5129 C 0 0 0 0 0 0 1.7917 -0.3703 0.6654 F 0 0 0 0 0 0 3.1899 5.0749 -0.0132 N 0 3 0 0 0 0 2.2965 5.8834 -0.2394 O 0 0 0 0 0 0 4.3767 5.3763 0.0642 O 0 5 0 0 0 0 -6.9935 -0.7833 -0.3564 H 0 0 0 0 0 0 -6.0007 -2.2342 -0.5192 H 0 0 0 0 0 0 -6.4432 -1.6448 1.0853 H 0 0 0 0 0 0 -3.7433 -1.7745 -1.1394 H 0 0 0 0 0 0 -1.7280 -0.3598 -1.0843 H 0 0 0 0 0 0 -3.7936 2.4749 1.4470 H 0 0 0 0 0 0 -0.2864 0.3799 0.3060 H 0 0 0 0 0 0 0.7138 4.0041 -0.0487 H 0 0 0 0 0 0 4.8620 2.9676 0.4294 H 0 0 0 0 0 0 4.2416 0.5814 0.7225 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC00674497 > -1.32566 > 0.000112402 > 1 > ZINC00674497-345 $$$$ ZINC00675391 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -8.7859 0.2008 0.5937 C 0 0 0 0 0 0 -7.4551 0.8910 0.3651 C 0 0 0 0 0 0 -6.2971 0.1219 0.1282 C 0 0 0 0 0 0 -5.0561 0.7522 -0.0862 C 0 0 0 0 0 0 -4.9564 2.1636 -0.0566 C 0 0 0 0 0 0 -6.1222 2.9275 0.1671 C 0 0 0 0 0 0 -7.3641 2.3006 0.3812 C 0 0 0 0 0 0 -9.0917 3.5207 0.7268 I 0 0 0 0 0 0 -3.6467 2.8600 -0.2954 C 0 0 0 0 0 0 -3.6227 3.9957 -0.7672 O 0 0 0 0 0 0 -2.5694 2.1806 0.1298 N 0 0 0 0 0 0 -1.1798 2.4983 0.0680 C 0 0 0 0 0 0 -0.6802 3.4874 -0.8165 C 0 0 0 0 0 0 0.6963 3.7659 -0.8846 C 0 0 0 0 0 0 1.5991 3.0506 -0.0818 C 0 0 0 0 0 0 1.1214 2.0590 0.7936 C 0 0 0 0 0 0 -0.2627 1.7760 0.8913 C 0 0 0 0 0 0 -0.7179 0.6926 1.8387 C 0 0 0 0 0 0 -1.6825 -0.0282 1.5981 O 0 0 0 0 0 0 -0.0645 0.6038 2.9910 N 0 0 0 0 0 0 -9.5050 0.5030 -0.1681 H 0 0 0 0 0 0 -8.6869 -0.8840 0.5527 H 0 0 0 0 0 0 -9.1876 0.4662 1.5719 H 0 0 0 0 0 0 -6.3540 -0.9570 0.1051 H 0 0 0 0 0 0 -4.1874 0.1380 -0.2791 H 0 0 0 0 0 0 -6.0645 4.0069 0.1757 H 0 0 0 0 0 0 -2.7786 1.3075 0.5997 H 0 0 0 0 0 0 -1.3358 4.0442 -1.4690 H 0 0 0 0 0 0 1.0575 4.5232 -1.5654 H 0 0 0 0 0 0 2.6582 3.2558 -0.1465 H 0 0 0 0 0 0 1.8370 1.5031 1.3813 H 0 0 0 0 0 0 0.6760 1.2534 3.1971 H 0 0 0 0 0 0 -0.3656 -0.0897 3.6562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00675391 > -8.16011 > 8.15987e-05 > 1 > ZINC00675391-346 $$$$ ZINC00679251 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -3.1881 -3.0255 2.7765 C 0 0 0 0 0 0 -3.2834 -3.0276 1.2846 C 0 0 0 0 0 0 -4.3890 -3.3712 0.6375 N 0 0 0 0 0 0 -4.0710 -3.2333 -0.7079 C 0 0 0 0 0 0 -2.7707 -2.8041 -0.8357 C 0 0 0 0 0 0 -2.2613 -2.6907 0.4693 N 0 0 0 0 0 0 -0.9221 -2.2894 0.8975 C 0 0 0 0 0 0 -0.8417 -0.7806 1.1283 C 0 0 0 0 0 0 -1.0405 -0.3434 2.2591 O 0 0 0 0 0 0 -0.5459 -0.0234 0.0589 N 0 0 0 0 0 0 -0.4068 1.3885 -0.0270 C 0 0 0 0 0 0 -1.0322 2.2860 0.8730 C 0 0 0 0 0 0 -0.8745 3.6767 0.7169 C 0 0 0 0 0 0 -0.0998 4.1857 -0.3418 C 0 0 0 0 0 0 0.5143 3.3005 -1.2472 C 0 0 0 0 0 0 0.3598 1.9091 -1.0945 C 0 0 0 0 0 0 1.3173 0.6049 -2.5002 I 0 0 0 0 0 0 -2.0850 -2.5222 -2.0647 N 0 3 0 0 0 0 -0.9707 -2.0116 -2.0207 O 0 0 0 0 0 0 -2.6586 -2.7916 -3.1129 O 0 5 0 0 0 0 -2.9160 -2.0349 3.1404 H 0 0 0 0 0 0 -4.1493 -3.2953 3.2146 H 0 0 0 0 0 0 -2.4448 -3.7480 3.1123 H 0 0 0 0 0 0 -4.7986 -3.4404 -1.4798 H 0 0 0 0 0 0 -0.1727 -2.6236 0.1819 H 0 0 0 0 0 0 -0.6731 -2.8000 1.8277 H 0 0 0 0 0 0 -0.3366 -0.5275 -0.7952 H 0 0 0 0 0 0 -1.6454 1.9295 1.6873 H 0 0 0 0 0 0 -1.3530 4.3527 1.4111 H 0 0 0 0 0 0 0.0204 5.2530 -0.4611 H 0 0 0 0 0 0 1.1067 3.6875 -2.0632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00679251 > -6.15977 > 7.63616e-05 > 1 > ZINC00679251-347 $$$$ ZINC00679251 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.0401 -3.1730 2.9101 C 0 0 0 0 0 0 -3.2303 -3.2000 1.4238 C 0 0 0 0 0 0 -4.1954 -3.5179 -0.5637 C 0 0 0 0 0 0 -2.9676 -2.9446 -0.7547 C 0 0 0 0 0 0 -2.3737 -2.7655 0.4758 N 0 0 0 0 0 0 -1.0717 -2.1439 0.7974 C 0 0 0 0 0 0 -1.2247 -0.6245 0.8417 C 0 0 0 0 0 0 -2.2077 -0.1639 1.4175 O 0 0 0 0 0 0 -0.2977 0.1029 0.2001 N 0 0 0 0 0 0 -0.2247 1.5130 0.0425 C 0 0 0 0 0 0 -0.8261 2.4334 0.9353 C 0 0 0 0 0 0 -0.6911 3.8191 0.7216 C 0 0 0 0 0 0 0.0488 4.2971 -0.3762 C 0 0 0 0 0 0 0.6591 3.3872 -1.2597 C 0 0 0 0 0 0 0.5267 2.0014 -1.0498 C 0 0 0 0 0 0 1.4704 0.6419 -2.4127 I 0 0 0 0 0 0 -2.4193 -2.5755 -2.0702 N 0 3 0 0 0 0 -1.3240 -2.0314 -2.1180 O 0 0 0 0 0 0 -3.1050 -2.8458 -3.0471 O 0 5 0 0 0 0 -2.8290 -2.1490 3.2228 H 0 0 0 0 0 0 -3.9497 -3.5206 3.4010 H 0 0 0 0 0 0 -2.2074 -3.8258 3.1750 H 0 0 0 0 0 0 -4.9552 -3.8046 -1.2803 H 0 0 0 0 0 0 -0.3248 -2.4640 0.0712 H 0 0 0 0 0 0 -0.7248 -2.4968 1.7684 H 0 0 0 0 0 0 0.3975 -0.4015 -0.3327 H 0 0 0 0 0 0 -1.3878 2.1025 1.7960 H 0 0 0 0 0 0 -1.1531 4.5180 1.4047 H 0 0 0 0 0 0 0.1526 5.3610 -0.5379 H 0 0 0 0 0 0 1.2316 3.7526 -2.1001 H 0 0 0 0 0 0 -4.3251 -3.6606 0.7945 N 0 3 0 0 0 0 -5.1445 -4.0362 1.2630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 5 1 0 0 0 2 31 2 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 31 32 1 0 0 0 M CHG 3 17 1 19 -1 31 1 M END > ZINC00679251 > 5.06011 > 0.000131876 > 1 > ZINC00679251-348 $$$$ ZINC00686954 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.7434 0.9947 -1.2364 C 0 0 0 0 0 0 2.3602 2.0671 -0.3358 N 0 0 0 0 0 0 1.1211 2.3758 0.2079 C 0 0 0 0 0 0 1.3124 3.4657 1.0164 C 0 0 0 0 0 0 2.6947 3.7687 0.9136 C 0 0 0 0 0 0 3.3145 2.9374 0.0840 N 0 0 0 0 0 0 0.3610 4.1870 1.8645 N 0 3 0 0 0 0 0.7392 4.5139 2.9811 O 0 0 0 0 0 0 -0.7378 4.4660 1.3974 O 0 5 0 0 0 0 -0.1181 1.5693 0.0234 C 0 0 0 0 0 0 -0.0260 0.3592 -0.1738 O 0 0 0 0 0 0 -1.2897 2.2283 0.0072 N 0 0 0 0 0 0 -2.6080 1.7215 -0.1446 C 0 0 0 0 0 0 -2.9128 0.5064 -0.8059 C 0 0 0 0 0 0 -4.2505 0.0843 -0.9330 C 0 0 0 0 0 0 -5.2934 0.8715 -0.4117 C 0 0 0 0 0 0 -4.9989 2.0861 0.2344 C 0 0 0 0 0 0 -3.6624 2.5110 0.3630 C 0 0 0 0 0 0 -7.3238 0.2272 -0.6073 I 0 0 0 0 0 0 2.0522 0.9507 -2.0782 H 0 0 0 0 0 0 3.7520 1.1567 -1.6190 H 0 0 0 0 0 0 2.7168 0.0431 -0.7046 H 0 0 0 0 0 0 3.2559 4.5521 1.4026 H 0 0 0 0 0 0 -1.2331 3.2100 0.2534 H 0 0 0 0 0 0 -2.1402 -0.1167 -1.2311 H 0 0 0 0 0 0 -4.4777 -0.8450 -1.4345 H 0 0 0 0 0 0 -5.8008 2.6913 0.6311 H 0 0 0 0 0 0 -3.4569 3.4472 0.8629 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC00686954 > -2.89541 > 0.000106097 > 1 > ZINC00686954-349 $$$$ ZINC00687063 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.4701 1.0301 -2.4489 C 0 0 0 0 0 0 -3.0015 0.5146 -1.1369 C 0 0 0 0 0 0 -4.1160 -0.2858 -1.0733 C 0 0 0 0 0 0 -4.5388 -0.6680 0.5669 S 0 0 0 0 0 0 -3.1934 0.2530 1.2029 C 0 0 0 0 0 0 -2.4476 0.7899 0.1683 C 0 0 0 0 0 0 -1.2123 1.6021 0.4304 C 0 0 0 0 0 0 -1.0745 2.3240 1.4137 O 0 0 0 0 0 0 -0.2070 1.4134 -0.4148 N 0 0 0 0 0 0 -2.9547 0.4240 2.5325 N 0 0 0 0 0 0 -3.4306 -0.2591 3.5872 C 0 0 0 0 0 0 -4.1474 -1.2553 3.5203 O 0 0 0 0 0 0 -2.9670 0.2716 4.9122 C 0 0 0 0 0 0 -1.5882 0.5192 5.1170 C 0 0 0 0 0 0 -1.1197 0.9951 6.3568 C 0 0 0 0 0 0 -2.0263 1.2254 7.4072 C 0 0 0 0 0 0 -3.3988 0.9813 7.2135 C 0 0 0 0 0 0 -3.8760 0.5067 5.9753 C 0 0 0 0 0 0 -5.8728 0.2399 5.7747 Br 0 0 0 0 0 0 -4.9509 -0.8069 -2.1976 C 0 0 0 0 0 0 -1.6810 0.3871 -2.8380 H 0 0 0 0 0 0 -3.2495 1.0807 -3.2094 H 0 0 0 0 0 0 -2.0725 2.0409 -2.3556 H 0 0 0 0 0 0 -0.3148 0.7571 -1.1699 H 0 0 0 0 0 0 0.6553 1.9061 -0.2496 H 0 0 0 0 0 0 -2.3277 1.1859 2.7571 H 0 0 0 0 0 0 -0.8780 0.3316 4.3239 H 0 0 0 0 0 0 -0.0644 1.1783 6.5031 H 0 0 0 0 0 0 -1.6714 1.5893 8.3606 H 0 0 0 0 0 0 -4.0981 1.1630 8.0163 H 0 0 0 0 0 0 -4.3310 -1.2828 -2.9574 H 0 0 0 0 0 0 -5.6683 -1.5483 -1.8441 H 0 0 0 0 0 0 -5.5123 -0.0003 -2.6694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC00687063 > 1.19506 > 8.78568e-05 > 1 > ZINC00687063-350 $$$$ ZINC00689234 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 2.0370 -2.9037 -0.0333 C 0 0 0 0 0 0 0.9380 -2.0038 -0.0189 O 0 0 0 0 0 0 1.2024 -0.6533 -0.0135 C 0 0 0 0 0 0 2.5037 -0.0924 -0.0214 C 0 0 0 0 0 0 2.6774 1.3055 -0.0151 C 0 0 0 0 0 0 1.5736 2.1815 -0.0008 C 0 0 0 0 0 0 0.2717 1.6030 0.0070 C 0 0 0 0 0 0 0.0893 0.2081 0.0007 C 0 0 0 0 0 0 -0.9428 2.8799 0.0244 S 0 0 0 0 0 0 0.3694 4.0624 0.0199 C 0 0 0 0 0 0 1.6150 3.5701 0.0066 N 0 0 0 0 0 0 0.0777 5.4453 0.0301 N 0 0 0 0 0 0 0.8891 6.5126 0.0294 C 0 0 0 0 0 0 2.1185 6.4872 0.0193 O 0 0 0 0 0 0 0.0982 7.7945 0.0431 C 0 0 0 0 0 0 0.6845 9.0995 0.0456 C 0 0 0 0 0 0 -0.3579 9.9780 0.0590 C 0 0 0 0 0 0 -1.4971 9.2039 0.0639 N 0 0 0 0 0 0 -2.4436 9.5647 0.0736 H 0 0 0 0 0 0 -1.2363 7.8764 0.0543 N 0 0 0 0 0 0 2.7506 9.6748 0.0321 I 0 0 0 0 0 0 2.6624 -2.7841 0.8525 H 0 0 0 0 0 0 1.6632 -3.9276 -0.0359 H 0 0 0 0 0 0 2.6472 -2.7740 -0.9282 H 0 0 0 0 0 0 3.3862 -0.7138 -0.0324 H 0 0 0 0 0 0 3.6689 1.7311 -0.0211 H 0 0 0 0 0 0 -0.9070 -0.2068 0.0068 H 0 0 0 0 0 0 -0.8964 5.7154 0.0396 H 0 0 0 0 0 0 -0.3797 11.0583 0.0653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 M END > ZINC00689234 > 10.457 > 0.000104405 > 1 > ZINC00689234-351 $$$$ ZINC00689234 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 2.1064 -2.8737 0.0531 C 0 0 0 0 0 0 1.0808 -1.9747 0.4503 O 0 0 0 0 0 0 1.2549 -0.6338 0.1947 C 0 0 0 0 0 0 2.3869 -0.0835 -0.4561 C 0 0 0 0 0 0 2.4774 1.3049 -0.6766 C 0 0 0 0 0 0 1.4572 2.1816 -0.2570 C 0 0 0 0 0 0 0.3247 1.6136 0.3954 C 0 0 0 0 0 0 0.2254 0.2279 0.6171 C 0 0 0 0 0 0 -0.8166 2.8883 0.8194 S 0 0 0 0 0 0 0.3135 4.0579 0.1328 C 0 0 0 0 0 0 1.4254 3.5614 -0.4234 N 0 0 0 0 0 0 -0.0051 5.4354 0.1041 N 0 0 0 0 0 0 0.8323 6.4857 0.0828 C 0 0 0 0 0 0 2.0474 6.4137 0.2499 O 0 0 0 0 0 0 0.1584 7.7944 -0.0506 C 0 0 0 0 0 0 0.4859 8.9618 0.5748 C 0 0 0 0 0 0 -0.4749 9.9012 0.1066 C 0 0 0 0 0 0 -1.3287 9.3476 -0.7543 N 0 0 0 0 0 0 -1.3613 7.4091 -1.4980 H 0 0 0 0 0 0 -0.9303 8.0570 -0.8522 N 0 0 0 0 0 0 2.0467 9.3429 1.9930 I 0 0 0 0 0 0 3.0501 -2.6481 0.5516 H 0 0 0 0 0 0 1.8223 -3.8887 0.3311 H 0 0 0 0 0 0 2.2544 -2.8579 -1.0275 H 0 0 0 0 0 0 3.2002 -0.7063 -0.7967 H 0 0 0 0 0 0 3.3413 1.7208 -1.1715 H 0 0 0 0 0 0 -0.6413 -0.1805 1.1140 H 0 0 0 0 0 0 -0.9818 5.6599 0.1910 H 0 0 0 0 0 0 -0.5806 10.9463 0.3608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 M END > ZINC00689234 > 8.5725 > 7.22924e-05 > 1 > ZINC00689234-352 $$$$ ZINC00689234 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 2.1064 -2.8737 0.0531 C 0 0 0 0 0 0 1.0808 -1.9747 0.4503 O 0 0 0 0 0 0 1.2549 -0.6338 0.1947 C 0 0 0 0 0 0 2.3869 -0.0835 -0.4561 C 0 0 0 0 0 0 2.4774 1.3049 -0.6766 C 0 0 0 0 0 0 1.4572 2.1816 -0.2570 C 0 0 0 0 0 0 0.3247 1.6136 0.3954 C 0 0 0 0 0 0 0.2254 0.2279 0.6171 C 0 0 0 0 0 0 -0.8166 2.8883 0.8194 S 0 0 0 0 0 0 0.3135 4.0579 0.1328 C 0 0 0 0 0 0 1.4254 3.5614 -0.4234 N 0 0 0 0 0 0 -0.0051 5.4354 0.1041 N 0 0 0 0 0 0 0.8323 6.4857 0.0828 C 0 0 0 0 0 0 2.0474 6.4137 0.2499 O 0 0 0 0 0 0 0.1584 7.7944 -0.0506 C 0 0 0 0 0 0 0.4859 8.9618 0.5748 C 0 0 0 0 0 0 -0.4749 9.9012 0.1066 C 0 0 0 0 0 0 -1.3287 9.3476 -0.7543 N 0 0 0 0 0 0 -1.3613 7.4091 -1.4980 H 0 0 0 0 0 0 -0.9303 8.0570 -0.8522 N 0 0 0 0 0 0 2.0467 9.3429 1.9930 I 0 0 0 0 0 0 3.0501 -2.6481 0.5516 H 0 0 0 0 0 0 1.8223 -3.8887 0.3311 H 0 0 0 0 0 0 2.2544 -2.8579 -1.0275 H 0 0 0 0 0 0 3.2002 -0.7063 -0.7967 H 0 0 0 0 0 0 3.3413 1.7208 -1.1715 H 0 0 0 0 0 0 -0.6413 -0.1805 1.1140 H 0 0 0 0 0 0 -0.9818 5.6599 0.1910 H 0 0 0 0 0 0 -0.5806 10.9463 0.3608 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 M END > ZINC00689234 > 8.5725 > 7.22924e-05 > 1 > ZINC00689234-353 $$$$ ZINC00707339 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.7735 10.8395 0.2696 C 0 0 0 0 0 0 2.7610 9.8014 0.0688 N 0 0 0 0 0 0 4.1174 9.9312 -0.1521 C 0 0 0 0 0 0 4.5982 8.6629 -0.2766 C 0 0 0 0 0 0 3.4745 7.7970 -0.1207 C 0 0 0 0 0 0 2.3658 8.5070 0.0889 N 0 0 0 0 0 0 3.5620 6.2957 -0.1884 C 0 0 0 0 0 0 4.6060 5.6767 -0.3953 O 0 0 0 0 0 0 2.3987 5.6700 -0.0019 N 0 0 0 0 0 0 2.3356 4.2694 -0.0363 N 0 0 0 0 0 0 1.1757 3.6489 0.1893 C 0 0 0 0 0 0 0.1310 4.2659 0.3953 O 0 0 0 0 0 0 1.1983 2.1490 0.1013 C 0 0 0 0 0 0 0.0428 1.4562 -0.3249 C 0 0 0 0 0 0 0.0382 0.0489 -0.3986 C 0 0 0 0 0 0 1.1868 -0.6792 -0.0368 C 0 0 0 0 0 0 2.3381 0.0003 0.4037 C 0 0 0 0 0 0 2.3446 1.4080 0.4780 C 0 0 0 0 0 0 1.1821 -2.4013 -0.1261 Cl 0 0 0 0 0 0 6.5361 8.1885 -0.6138 Br 0 0 0 0 0 0 1.0092 10.7753 -0.5056 H 0 0 0 0 0 0 1.3024 10.7155 1.2452 H 0 0 0 0 0 0 2.2433 11.8222 0.2244 H 0 0 0 0 0 0 4.6152 10.8883 -0.2009 H 0 0 0 0 0 0 1.5030 6.1108 0.1750 H 0 0 0 0 0 0 3.2312 3.8533 -0.2563 H 0 0 0 0 0 0 -0.8466 2.0081 -0.5971 H 0 0 0 0 0 0 -0.8478 -0.4734 -0.7292 H 0 0 0 0 0 0 3.2147 -0.5626 0.6899 H 0 0 0 0 0 0 3.2341 1.9060 0.8359 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC00707339 > 6.01232 > 0.00016844 > 1 > ZINC00707339-354 $$$$ ZINC00714471 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -1.2033 2.1437 -0.8017 C 0 0 0 0 0 0 0.0220 1.4519 -0.8615 C 0 0 0 0 0 0 1.0802 1.7844 0.0195 C 0 0 0 0 0 0 0.8825 2.8257 0.9598 C 0 0 0 0 0 0 -0.3429 3.5163 1.0174 C 0 0 0 0 0 0 -1.3861 3.1760 0.1375 C 0 0 0 0 0 0 -0.6039 4.9948 2.3672 Br 0 0 0 0 0 0 2.3274 1.0819 -0.0406 N 0 0 0 0 0 0 2.4486 -0.2571 -0.0984 C 0 0 0 0 0 0 1.5341 -1.0813 -0.0634 O 0 0 0 0 0 0 3.9105 -0.6816 -0.1563 C 0 0 1 0 0 0 4.1579 -1.3237 0.6891 H 0 0 0 0 0 0 4.3363 -1.2781 -1.5140 C 0 0 2 0 0 0 3.6816 -2.0383 -1.9426 H 0 0 0 0 0 0 5.7992 -1.6499 -1.4422 C 0 0 0 0 0 0 6.4657 -0.4981 -1.4229 C 0 0 0 0 0 0 5.4172 0.5918 -1.5094 C 0 0 2 0 0 0 4.6642 0.6534 -0.1547 C 0 0 1 0 0 0 5.3347 0.7700 0.6967 H 0 0 0 0 0 0 3.5336 1.6760 -0.0877 C 0 0 0 0 0 0 3.7578 2.8872 -0.0549 O 0 0 0 0 0 0 4.3939 -0.0616 -2.2573 O 0 0 0 0 0 0 5.8777 1.9315 -2.1302 C 0 0 0 0 0 0 6.8140 1.7239 -3.1708 O 0 0 0 0 0 0 -2.0044 1.8804 -1.4769 H 0 0 0 0 0 0 0.1392 0.6615 -1.5904 H 0 0 0 0 0 0 1.6670 3.1098 1.6460 H 0 0 0 0 0 0 -2.3245 3.7083 0.1866 H 0 0 0 0 0 0 6.1905 -2.6563 -1.4070 H 0 0 0 0 0 0 7.5329 -0.3321 -1.3905 H 0 0 0 0 0 0 5.0240 2.4931 -2.5124 H 0 0 0 0 0 0 6.3538 2.5520 -1.3695 H 0 0 0 0 0 0 6.9298 2.5344 -3.6430 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 M END > ZINC00714471 > 11_R_9_13_18_12 > 13_S_22_11_15_14 > 17_R_22_23_18_16 > 18_S_20_17_11_19 > 58.652 > 9.93396e-05 > 1 > 11_R_9_13_18_12 > 13_S_22_11_15_14 > 17_R_22_23_18_16 > 18_S_20_17_11_19 > 11_R_9_13_18_12 > 13_S_22_11_15_14 > 17_R_22_23_18_16 > 18_S_20_17_11_19 > ZINC00714471-355 $$$$ ZINC00723751 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 8.7887 5.7352 -1.0244 C 0 0 0 0 0 0 7.4169 5.2660 -0.5640 C 0 0 0 0 0 0 7.2893 3.9392 -0.0986 C 0 0 0 0 0 0 6.0415 3.4393 0.3164 C 0 0 0 0 0 0 4.8939 4.2599 0.2599 C 0 0 0 0 0 0 5.0259 5.5919 -0.1860 C 0 0 0 0 0 0 6.2731 6.1140 -0.5979 C 0 0 0 0 0 0 6.3330 7.5196 -1.0536 N 0 3 0 0 0 0 5.3802 7.9470 -1.6975 O 0 0 0 0 0 0 7.3116 8.1968 -0.7563 O 0 5 0 0 0 0 3.5527 3.7560 0.7101 C 0 0 0 0 0 0 2.7586 4.5239 1.2483 O 0 0 0 0 0 0 3.3036 2.4807 0.3688 N 0 0 0 0 0 0 2.1901 1.6692 0.6897 C 0 0 0 0 0 0 2.0612 0.4904 -0.0759 C 0 0 0 0 0 0 0.9931 -0.3893 0.1817 C 0 0 0 0 0 0 0.0865 -0.0741 1.2050 C 0 0 0 0 0 0 0.2921 1.1119 1.9284 C 0 0 0 0 0 0 1.3186 1.9496 1.6818 N 0 0 0 0 0 0 -1.5590 -1.3674 1.6497 I 0 0 0 0 0 0 9.2230 6.4169 -0.2921 H 0 0 0 0 0 0 9.4766 4.8989 -1.1507 H 0 0 0 0 0 0 8.7232 6.2526 -1.9822 H 0 0 0 0 0 0 8.1562 3.2949 -0.0523 H 0 0 0 0 0 0 5.9813 2.4275 0.6918 H 0 0 0 0 0 0 4.1537 6.2320 -0.2070 H 0 0 0 0 0 0 4.0128 2.0530 -0.1989 H 0 0 0 0 0 0 2.7582 0.2529 -0.8656 H 0 0 0 0 0 0 0.8711 -1.2928 -0.3972 H 0 0 0 0 0 0 -0.3779 1.3928 2.7275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00723751 > -3.37861 > 0.000153469 > 1 > ZINC00723751-356 $$$$ ZINC00728179 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.0950 -1.6438 -0.2964 C 0 0 0 0 0 0 2.7324 -0.3319 -0.4203 N 0 0 0 0 0 0 1.9779 0.8414 -0.1490 C 0 0 0 0 0 0 2.5888 2.0485 -0.2706 C 0 0 0 0 0 0 3.9905 2.1774 -0.6643 C 0 0 0 0 0 0 4.5616 3.2589 -0.7644 O 0 0 0 0 0 0 4.5946 0.9979 -0.8965 N 0 0 0 0 0 0 5.5615 1.0314 -1.1727 H 0 0 0 0 0 0 4.0465 -0.2414 -0.7974 C 0 0 0 0 0 0 4.7348 -1.2290 -1.0439 O 0 0 0 0 0 0 1.6487 3.0301 0.0427 N 0 0 0 0 0 0 0.5460 2.3093 0.3308 C 0 0 0 0 0 0 0.6497 0.9837 0.2395 N 0 0 0 0 0 0 -1.2018 3.1670 0.8666 Br 0 0 0 0 0 0 1.7847 4.4814 0.0638 C 0 0 0 0 0 0 1.9974 5.0145 1.4784 C 0 0 0 0 0 0 3.0849 4.5304 2.2411 C 0 0 0 0 0 0 3.3077 4.9939 3.5513 C 0 0 0 0 0 0 2.4471 5.9545 4.1120 C 0 0 0 0 0 0 1.3708 6.4550 3.3563 C 0 0 0 0 0 0 1.1436 5.9964 2.0438 C 0 0 0 0 0 0 -0.1805 6.6733 1.1632 Cl 0 0 0 0 0 0 2.1150 -2.1684 -1.2525 H 0 0 0 0 0 0 2.6228 -2.2564 0.4358 H 0 0 0 0 0 0 1.0543 -1.5758 0.0207 H 0 0 0 0 0 0 2.6171 4.7922 -0.5650 H 0 0 0 0 0 0 0.8970 4.9025 -0.4052 H 0 0 0 0 0 0 3.7622 3.8006 1.8238 H 0 0 0 0 0 0 4.1413 4.6146 4.1255 H 0 0 0 0 0 0 2.6151 6.3131 5.1173 H 0 0 0 0 0 0 0.7148 7.1998 3.7828 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 M END > ZINC00728179 > -32.0208 > 9.0899e-05 > 1 > ZINC00728179-357 $$$$ ZINC00728179 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.0781 -1.6502 -0.3020 C 0 0 0 0 0 0 2.7205 -0.3369 -0.4258 N 0 0 0 0 0 0 1.9961 0.8573 -0.1687 C 0 0 0 0 0 0 2.5870 2.0695 -0.2829 C 0 0 0 0 0 0 4.0248 2.1542 -0.6786 C 0 0 0 0 0 0 4.6134 3.2226 -0.7817 O 0 0 0 0 0 0 4.6029 0.9601 -0.8991 N 0 0 0 0 0 0 5.5745 0.9763 -1.1714 H 0 0 0 0 0 0 4.0363 -0.2664 -0.7962 C 0 0 0 0 0 0 4.6993 -1.2673 -1.0305 O 0 0 0 0 0 0 1.6609 3.0376 0.0215 N 0 0 0 0 0 0 0.5181 2.3877 0.3158 C 0 0 0 0 0 0 -1.2389 3.2280 0.8360 Br 0 0 0 0 0 0 1.7967 4.5061 0.0543 C 0 0 0 0 0 0 1.9957 5.0227 1.4753 C 0 0 0 0 0 0 3.1052 4.5672 2.2237 C 0 0 0 0 0 0 3.3187 5.0196 3.5396 C 0 0 0 0 0 0 2.4273 5.9401 4.1191 C 0 0 0 0 0 0 1.3307 6.4152 3.3767 C 0 0 0 0 0 0 1.1133 5.9690 2.0587 C 0 0 0 0 0 0 -0.2363 6.6103 1.1917 Cl 0 0 0 0 0 0 2.1125 -2.1845 -1.2540 H 0 0 0 0 0 0 2.6005 -2.2642 0.4350 H 0 0 0 0 0 0 1.0340 -1.5927 0.0028 H 0 0 0 0 0 0 2.6457 4.8084 -0.5586 H 0 0 0 0 0 0 0.9181 4.9332 -0.4286 H 0 0 0 0 0 0 3.8159 3.8811 1.7903 H 0 0 0 0 0 0 4.1732 4.6726 4.1043 H 0 0 0 0 0 0 2.5912 6.2952 5.1271 H 0 0 0 0 0 0 0.6553 7.1350 3.8171 H 0 0 0 0 0 0 0.6946 1.0614 0.2079 N 0 3 0 0 0 0 -0.0255 0.3713 0.3823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 31 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC00728179 > -20.7917 > 0.000150608 > 1 > ZINC00728179-358 $$$$ ZINC00806639 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -1.0522 5.2448 -4.0244 C 0 0 0 0 0 0 -2.2408 4.6280 -3.5867 C 0 0 0 0 0 0 -2.2970 4.0102 -2.3179 C 0 0 0 0 0 0 -1.1556 4.0262 -1.4881 C 0 0 0 0 0 0 0.0307 4.6512 -1.9190 C 0 0 0 0 0 0 0.0834 5.2529 -3.1924 C 0 0 0 0 0 0 1.1122 4.6571 -1.1249 N 0 0 0 0 0 0 1.7453 5.5672 -0.3535 C 0 0 0 0 0 0 1.4134 6.9048 -0.2616 C 0 0 0 0 0 0 2.1821 7.7184 0.5973 C 0 0 0 0 0 0 3.2036 7.2793 1.3240 N 0 0 0 0 0 0 3.5069 5.9767 1.2319 C 0 0 0 0 0 0 2.7830 5.1153 0.3989 N 0 0 0 0 0 0 3.2717 3.8449 0.4821 N 0 0 0 0 0 0 4.2640 4.0060 1.3510 C 0 0 0 0 0 0 4.4541 5.2671 1.8377 N 0 0 0 0 0 0 1.6754 9.1360 0.5684 C 0 0 0 0 0 0 0.3500 9.0618 -0.2215 C 0 0 0 0 0 0 0.3207 7.6949 -0.9370 C 0 0 0 0 0 0 -3.5772 3.3493 -1.8306 C 0 0 0 0 0 0 -4.3638 3.0093 -2.8525 F 0 0 0 0 0 0 -3.2962 2.2493 -1.1315 F 0 0 0 0 0 0 -4.2366 4.2005 -1.0463 F 0 0 0 0 0 0 -1.0106 5.7112 -4.9980 H 0 0 0 0 0 0 -3.1125 4.6269 -4.2251 H 0 0 0 0 0 0 -1.2061 3.5620 -0.5138 H 0 0 0 0 0 0 0.9941 5.7253 -3.5329 H 0 0 0 0 0 0 1.5038 3.7428 -0.9126 H 0 0 0 0 0 0 4.8848 3.1732 1.6536 H 0 0 0 0 0 0 2.4061 9.7622 0.0558 H 0 0 0 0 0 0 1.5343 9.5266 1.5767 H 0 0 0 0 0 0 0.2065 9.9043 -0.8987 H 0 0 0 0 0 0 -0.4722 9.0862 0.4950 H 0 0 0 0 0 0 0.5562 7.8033 -1.9960 H 0 0 0 0 0 0 -0.6492 7.2048 -0.8429 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 M END > ZINC00806639 > 9.87961 > 8.76837e-05 > 1 > ZINC00806639-359 $$$$ ZINC00812783 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.0051 -0.6038 3.5448 C 0 0 0 0 0 0 -0.0105 0.4506 3.5592 N 0 0 0 0 0 0 0.7793 0.8542 4.5662 C 0 0 0 0 0 0 1.5991 1.8595 4.2660 N 0 0 0 0 0 0 1.3270 2.1454 2.9439 N 0 0 0 0 0 0 0.3708 1.2858 2.5740 C 0 0 0 0 0 0 -0.3558 1.2118 0.9698 S 0 0 0 0 0 0 0.6357 2.5043 0.1408 C 0 0 0 0 0 0 0.2925 2.7280 -1.3327 C 0 0 0 0 0 0 0.9802 3.5010 -1.9933 O 0 0 0 0 0 0 -0.7603 2.0465 -1.8139 N 0 0 0 0 0 0 -1.3315 2.0115 -3.1180 C 0 0 0 0 0 0 -0.9675 2.8976 -4.1623 C 0 0 0 0 0 0 -1.5843 2.8028 -5.4240 C 0 0 0 0 0 0 -2.5717 1.8282 -5.6557 C 0 0 0 0 0 0 -2.9484 0.9467 -4.6254 C 0 0 0 0 0 0 -2.3315 1.0381 -3.3563 C 0 0 0 0 0 0 -2.7968 -0.0423 -2.0828 Cl 0 0 0 0 0 0 -4.1689 -0.2356 -4.9405 Cl 0 0 0 0 0 0 -0.7403 -1.3474 2.7924 H 0 0 0 0 0 0 -1.0577 -1.0875 4.5205 H 0 0 0 0 0 0 -1.9816 -0.1835 3.3023 H 0 0 0 0 0 0 0.7572 0.4030 5.5477 H 0 0 0 0 0 0 1.6926 2.2435 0.2086 H 0 0 0 0 0 0 0.5066 3.4507 0.6672 H 0 0 0 0 0 0 -1.1860 1.4224 -1.1398 H 0 0 0 0 0 0 -0.2202 3.6643 -4.0238 H 0 0 0 0 0 0 -1.2982 3.4820 -6.2145 H 0 0 0 0 0 0 -3.0449 1.7560 -6.6242 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 M END > ZINC00812783 > -9.88374 > 0.000111239 > 1 > ZINC00812783-360 $$$$ ZINC00817872 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.5263 14.2429 -0.6533 C 0 0 0 0 0 0 -1.0920 12.7967 -0.5277 C 0 0 0 0 0 0 0.2778 12.4658 -0.5557 C 0 0 0 0 0 0 0.6829 11.1224 -0.4363 C 0 0 0 0 0 0 -0.2588 10.0827 -0.2858 C 0 0 0 0 0 0 -1.6391 10.4404 -0.2578 C 0 0 0 0 0 0 -2.0550 11.7794 -0.3762 C 0 0 0 0 0 0 -2.6194 8.9905 -0.0619 S 0 0 0 0 0 0 -1.1285 8.0453 -0.0349 C 0 0 0 0 0 0 0.0159 8.7255 -0.1588 N 0 0 0 0 0 0 -1.2004 6.6654 0.1106 N 0 0 0 0 0 0 -0.1133 5.7932 0.1492 C 0 0 0 0 0 0 -0.1272 4.4432 0.2889 C 0 0 0 0 0 0 1.1425 3.6932 0.3063 C 0 0 0 0 0 0 2.2568 4.2043 0.2012 O 0 0 0 0 0 0 1.0542 2.3597 0.4477 N 0 0 0 0 0 0 -0.0725 1.6201 0.5769 C 0 0 0 0 0 0 -0.0412 -0.0257 0.7449 S 0 0 0 0 0 0 -1.2279 2.3257 0.5587 N 0 0 0 0 0 0 -1.3682 3.6557 0.4284 C 0 0 0 0 0 0 -2.5041 4.1359 0.4324 O 0 0 0 0 0 0 -1.6090 14.6990 0.3337 H 0 0 0 0 0 0 -0.8064 14.8182 -1.2366 H 0 0 0 0 0 0 -2.4944 14.3195 -1.1495 H 0 0 0 0 0 0 1.0238 13.2403 -0.6681 H 0 0 0 0 0 0 1.7314 10.8691 -0.4582 H 0 0 0 0 0 0 -3.1089 12.0145 -0.3492 H 0 0 0 0 0 0 -2.1330 6.2720 0.1950 H 0 0 0 0 0 0 0.8348 6.3081 0.0515 H 0 0 0 0 0 0 1.9300 1.8585 0.4580 H 0 0 0 0 0 0 -2.0819 1.7968 0.6534 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 M END > ZINC00817872 > -20.6208 > 7.48258e-05 > 1 > ZINC00817872-361 $$$$ ZINC00823949 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -5.6226 7.1236 5.0330 C 0 0 0 0 0 0 -5.5674 6.1397 4.0266 C 0 0 0 0 0 0 -4.4927 6.1244 3.1037 C 0 0 0 0 0 0 -3.4898 7.1166 3.1966 C 0 0 0 0 0 0 -3.5496 8.0977 4.2043 C 0 0 0 0 0 0 -4.6144 8.1007 5.1236 C 0 0 0 0 0 0 -4.6870 9.3041 6.3562 Cl 0 0 0 0 0 0 -2.1754 7.1360 2.0716 Cl 0 0 0 0 0 0 -4.3614 5.1773 2.0525 N 0 0 0 0 0 0 -4.9685 3.9921 1.8742 C 0 0 0 0 0 0 -5.8232 3.5263 2.6215 O 0 0 0 0 0 0 -4.5377 3.1904 0.6424 C 0 0 0 0 0 0 -3.0904 3.1008 0.5331 N 0 0 0 0 0 0 -2.2790 3.6667 -0.4464 C 0 0 0 0 0 0 -0.9844 3.3186 -0.1249 C 0 0 0 0 0 0 -0.9768 2.5405 1.0366 N 0 0 0 0 0 0 -2.2586 2.4471 1.3610 C 0 0 0 0 0 0 0.1995 3.6842 -0.8496 N 0 3 0 0 0 0 1.2821 3.2855 -0.4329 O 0 0 0 0 0 0 0.0491 4.3811 -1.8495 O 0 5 0 0 0 0 -6.4426 7.1298 5.7367 H 0 0 0 0 0 0 -6.3646 5.4132 3.9827 H 0 0 0 0 0 0 -2.7780 8.8501 4.2720 H 0 0 0 0 0 0 -3.6303 5.3938 1.3895 H 0 0 0 0 0 0 -4.9454 3.6545 -0.2560 H 0 0 0 0 0 0 -4.9467 2.1805 0.6993 H 0 0 0 0 0 0 -2.6488 4.2535 -1.2749 H 0 0 0 0 0 0 -2.6002 1.8984 2.2282 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00823949 > 17.5638 > 0.000115016 > 1 > ZINC00823949-362 $$$$ ZINC00823949 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -4.7539 6.7668 5.7327 C 0 0 0 0 0 0 -4.4078 6.0724 4.5569 C 0 0 0 0 0 0 -4.6234 6.6667 3.2881 C 0 0 0 0 0 0 -5.1776 7.9667 3.2246 C 0 0 0 0 0 0 -5.5216 8.6562 4.4024 C 0 0 0 0 0 0 -5.3114 8.0561 5.6568 C 0 0 0 0 0 0 -5.7319 8.9001 7.0993 Cl 0 0 0 0 0 0 -5.4374 8.7244 1.6915 Cl 0 0 0 0 0 0 -4.3016 6.0504 2.0449 N 0 0 0 0 0 0 -3.9153 4.7922 1.7771 C 0 0 0 0 0 0 -3.7763 3.9080 2.6191 O 0 0 0 0 0 0 -3.6556 4.4549 0.3006 C 0 0 0 0 0 0 -2.7429 3.3061 0.1150 N 0 0 0 0 0 0 -1.5076 3.3172 -0.4951 C 0 0 0 0 0 0 -1.0583 2.0273 -0.4191 C 0 0 0 0 0 0 -3.0419 2.0548 0.5285 C 0 0 0 0 0 0 0.2200 1.5105 -0.9142 N 0 3 0 0 0 0 0.4301 0.3164 -0.7442 O 0 0 0 0 0 0 0.9750 2.3037 -1.4596 O 0 5 0 0 0 0 -4.5905 6.3111 6.6992 H 0 0 0 0 0 0 -3.9762 5.0900 4.6670 H 0 0 0 0 0 0 -5.9467 9.6477 4.3460 H 0 0 0 0 0 0 -4.4331 6.6684 1.2553 H 0 0 0 0 0 0 -3.2287 5.3188 -0.2111 H 0 0 0 0 0 0 -4.6025 4.2196 -0.1877 H 0 0 0 0 0 0 -1.0327 4.1935 -0.9195 H 0 0 0 0 0 0 -3.9355 1.7549 1.0570 H 0 0 0 0 0 0 -2.0030 1.2706 0.2082 N 0 3 0 0 0 0 -1.8960 0.2793 0.4017 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 17 1 0 0 0 15 28 1 0 0 0 16 27 1 0 0 0 16 28 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 28 29 1 0 0 0 M CHG 3 17 1 19 -1 28 1 M END > ZINC00823949 > 8.62375 > 0.000147141 > 1 > ZINC00823949-363 $$$$ ZINC00825509 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.7406 -3.3570 -2.9108 C 0 0 0 0 0 0 -2.9498 -3.2898 -1.4339 C 0 0 0 0 0 0 -2.6001 -4.1696 -0.4491 C 0 0 0 0 0 0 -3.0471 -3.5623 0.7610 C 0 0 0 0 0 0 -3.6259 -2.3877 0.5274 N 0 0 0 0 0 0 -3.5784 -2.2272 -0.8136 N 0 0 0 0 0 0 -4.1303 -1.0163 -1.4039 C 0 0 0 0 0 0 -3.0643 0.0696 -1.5607 C 0 0 0 0 0 0 -2.9125 0.6111 -2.6546 O 0 0 0 0 0 0 -2.3506 0.3488 -0.4557 N 0 0 0 0 0 0 -1.2913 1.2767 -0.2631 C 0 0 0 0 0 0 -1.0274 2.3606 -1.1352 C 0 0 0 0 0 0 0.0345 3.2459 -0.8661 C 0 0 0 0 0 0 0.8384 3.0647 0.2750 C 0 0 0 0 0 0 0.5757 1.9953 1.1525 C 0 0 0 0 0 0 -0.4861 1.1097 0.8847 C 0 0 0 0 0 0 1.3431 1.8095 2.2647 O 0 0 0 0 0 0 -2.9223 -4.0930 2.1762 C 0 0 0 0 0 0 -4.1298 -4.2516 2.7195 F 0 0 0 0 0 0 -2.2998 -5.2729 2.1678 F 0 0 0 0 0 0 -2.2159 -3.2433 2.9231 F 0 0 0 0 0 0 -2.2191 -2.4697 -3.2715 H 0 0 0 0 0 0 -2.1437 -4.2278 -3.1816 H 0 0 0 0 0 0 -3.6936 -3.4269 -3.4352 H 0 0 0 0 0 0 -2.0929 -5.1161 -0.5627 H 0 0 0 0 0 0 -4.9414 -0.6431 -0.7776 H 0 0 0 0 0 0 -4.5633 -1.2559 -2.3752 H 0 0 0 0 0 0 -2.5639 -0.2581 0.3265 H 0 0 0 0 0 0 -1.6301 2.5378 -2.0135 H 0 0 0 0 0 0 0.2291 4.0681 -1.5389 H 0 0 0 0 0 0 1.6486 3.7528 0.4666 H 0 0 0 0 0 0 -0.6727 0.2952 1.5696 H 0 0 0 0 0 0 2.0301 2.4499 2.3650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M END > ZINC00825509 > 23.8608 > 8.76399e-05 > 1 > ZINC00825509-364 $$$$ ZINC00825602 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.6446 5.9363 0.0031 C 0 0 0 0 0 0 2.4567 5.1644 0.0068 O 0 0 0 0 0 0 2.5453 3.8219 -0.0004 C 0 0 0 0 0 0 3.6164 3.2129 -0.0102 O 0 0 0 0 0 0 1.2139 3.1475 0.0046 C 0 0 0 0 0 0 1.1542 1.7355 -0.0020 C 0 0 0 0 0 0 -0.0869 1.0677 0.0024 C 0 0 0 0 0 0 -1.2941 1.8008 0.0137 C 0 0 0 0 0 0 -1.2378 3.2111 0.0204 C 0 0 0 0 0 0 0.0026 3.8802 0.0159 C 0 0 0 0 0 0 -2.5905 1.1213 0.0185 C 0 0 0 0 0 0 -3.8021 1.7038 0.0292 N 0 0 0 0 0 0 -4.6701 0.6297 0.0292 C 0 0 0 0 0 0 -6.0806 0.5476 0.0378 C 0 0 0 0 0 0 -6.7174 -0.7134 0.0353 C 0 0 0 0 0 0 -5.9516 -1.9016 0.0242 C 0 0 0 0 0 0 -4.5436 -1.8372 0.0155 C 0 0 0 0 0 0 -3.9327 -0.5725 0.0182 C 0 0 0 0 0 0 -2.5893 -0.2499 0.0113 O 0 0 0 0 0 0 -3.5987 -3.2825 0.0019 Cl 0 0 0 0 0 0 -8.0549 -0.7839 0.0435 N 0 0 0 0 0 0 4.2394 5.7295 -0.8875 H 0 0 0 0 0 0 3.3983 6.9979 0.0100 H 0 0 0 0 0 0 4.2506 5.7207 0.8841 H 0 0 0 0 0 0 2.0666 1.1549 -0.0107 H 0 0 0 0 0 0 -0.1044 -0.0128 -0.0029 H 0 0 0 0 0 0 -2.1543 3.7844 0.0290 H 0 0 0 0 0 0 0.0089 4.9608 0.0213 H 0 0 0 0 0 0 -6.6456 1.4666 0.0462 H 0 0 0 0 0 0 -6.4284 -2.8713 0.0221 H 0 0 0 0 0 0 -8.6417 0.0391 0.0516 H 0 0 0 0 0 0 -8.5458 -1.6681 0.0420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC00825602 > 9.96986 > 0.000120318 > 1 > ZINC00825602-365 $$$$ ZINC00850714 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 11.9019 -2.4606 -0.1152 C 0 0 0 0 0 0 10.4063 -2.2207 -0.1277 C 0 0 0 0 0 0 9.5213 -3.2753 -0.4287 C 0 0 0 0 0 0 8.1307 -3.0497 -0.4434 C 0 0 0 0 0 0 7.6092 -1.7687 -0.1588 C 0 0 0 0 0 0 8.5030 -0.7142 0.1401 C 0 0 0 0 0 0 9.8933 -0.9390 0.1549 C 0 0 0 0 0 0 6.1521 -1.5639 -0.1813 C 0 0 0 0 0 0 5.6163 -0.4238 0.0752 N 0 0 0 0 0 0 4.2644 -0.3413 0.0288 N 0 0 0 0 0 0 3.5734 0.7968 0.2067 C 0 0 0 0 0 0 4.1060 1.8949 0.3560 O 0 0 0 0 0 0 2.1026 0.6504 0.1591 C 0 0 0 0 0 0 1.2010 1.5278 -0.3687 C 0 0 0 0 0 0 -0.0644 0.9112 -0.1603 C 0 0 0 0 0 0 0.0535 -0.2625 0.4604 N 0 0 0 0 0 0 1.3845 -0.4133 0.6593 N 0 0 0 0 0 0 1.7650 -1.1932 1.1778 H 0 0 0 0 0 0 1.5530 3.4045 -1.3418 I 0 0 0 0 0 0 12.3226 -2.2644 -1.1016 H 0 0 0 0 0 0 12.3950 -1.8065 0.6046 H 0 0 0 0 0 0 12.1303 -3.4914 0.1574 H 0 0 0 0 0 0 9.9050 -4.2609 -0.6507 H 0 0 0 0 0 0 7.4685 -3.8707 -0.6766 H 0 0 0 0 0 0 8.1282 0.2763 0.3590 H 0 0 0 0 0 0 10.5615 -0.1209 0.3833 H 0 0 0 0 0 0 5.5253 -2.4226 -0.4274 H 0 0 0 0 0 0 3.7735 -1.1916 -0.1943 H 0 0 0 0 0 0 -1.0461 1.2695 -0.4356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 M END > ZINC00850714 > 35.1064 > 0.00012712 > 1 > ZINC00850714-366 $$$$ ZINC00850714 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 11.9021 -2.4956 -0.1282 C 0 0 0 0 0 0 10.4095 -2.2385 -0.1090 C 0 0 0 0 0 0 9.5036 -3.3181 -0.1059 C 0 0 0 0 0 0 8.1156 -3.0770 -0.0910 C 0 0 0 0 0 0 7.6174 -1.7560 -0.0803 C 0 0 0 0 0 0 8.5317 -0.6771 -0.0857 C 0 0 0 0 0 0 9.9196 -0.9172 -0.1006 C 0 0 0 0 0 0 6.1624 -1.5362 -0.0647 C 0 0 0 0 0 0 5.6464 -0.3591 -0.0551 N 0 0 0 0 0 0 4.2928 -0.2779 -0.0410 N 0 0 0 0 0 0 3.5854 0.8598 -0.0296 C 0 0 0 0 0 0 4.0872 1.9837 -0.0309 O 0 0 0 0 0 0 2.0978 0.6135 -0.0151 C 0 0 0 0 0 0 1.1165 1.6548 -0.0014 C 0 0 0 0 0 0 -0.0946 1.0292 0.0090 C 0 0 0 0 0 0 0.1833 -0.3196 0.0015 N 0 0 0 0 0 0 1.5092 -0.5875 -0.0132 N 0 0 0 0 0 0 -0.5124 -1.0555 0.0062 H 0 0 0 0 0 0 1.3772 3.7836 0.0033 I 0 0 0 0 0 0 12.2635 -2.5367 -1.1560 H 0 0 0 0 0 0 12.4399 -1.7035 0.3937 H 0 0 0 0 0 0 12.1421 -3.4411 0.3591 H 0 0 0 0 0 0 9.8687 -4.3351 -0.1156 H 0 0 0 0 0 0 7.4360 -3.9169 -0.0882 H 0 0 0 0 0 0 8.1736 0.3432 -0.0788 H 0 0 0 0 0 0 10.6033 -0.0804 -0.1061 H 0 0 0 0 0 0 5.5177 -2.4168 -0.0614 H 0 0 0 0 0 0 3.7616 -1.1379 -0.0385 H 0 0 0 0 0 0 -1.1006 1.4234 0.0208 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 17 2 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 29 1 0 0 0 15 16 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 M END > ZINC00850714 > 42.8779 > 0.000120798 > 1 > ZINC00850714-367 $$$$ ZINC00860350 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.3438 -9.6013 1.5168 C 0 0 0 0 0 0 1.3205 -8.8014 0.2189 C 0 0 0 0 0 0 1.3187 -9.4139 -0.8450 O 0 0 0 0 0 0 1.3037 -7.4636 0.3492 N 0 0 0 0 0 0 1.2806 -6.4627 -0.6459 C 0 0 0 0 0 0 1.2668 -5.1554 -0.2517 N 0 0 0 0 0 0 1.2473 -4.5534 -1.4390 C 0 0 0 0 0 0 1.2493 -5.4246 -2.4472 N 0 0 0 0 0 0 1.2369 -5.2095 -3.4338 H 0 0 0 0 0 0 1.2710 -6.6834 -1.9583 N 0 0 0 0 0 0 1.2212 -2.8180 -1.7221 S 0 0 0 0 0 0 1.2300 -2.2385 -0.0021 C 0 0 0 0 0 0 1.2097 -0.7221 0.0173 C 0 0 0 0 0 0 -0.0199 -0.0296 0.0296 C 0 0 0 0 0 0 -0.0377 1.3792 0.0402 C 0 0 0 0 0 0 1.1717 2.0995 0.0353 C 0 0 0 0 0 0 2.4000 1.4121 0.0179 C 0 0 0 0 0 0 2.4201 0.0033 0.0073 C 0 0 0 0 0 0 1.1446 4.1181 0.0508 Br 0 0 0 0 0 0 1.3435 -8.9607 2.3986 H 0 0 0 0 0 0 0.4707 -10.2524 1.5642 H 0 0 0 0 0 0 2.2349 -10.2285 1.5474 H 0 0 0 0 0 0 1.3079 -7.1077 1.2888 H 0 0 0 0 0 0 2.1190 -2.6097 0.5095 H 0 0 0 0 0 0 0.3613 -2.6334 0.5265 H 0 0 0 0 0 0 -0.9521 -0.5760 0.0256 H 0 0 0 0 0 0 -0.9774 1.9114 0.0490 H 0 0 0 0 0 0 3.3250 1.9695 0.0097 H 0 0 0 0 0 0 3.3665 -0.5176 -0.0139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC00860350 > -18.837 > 0.00019797 > 1 > ZINC00860350-368 $$$$ ZINC00868872 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -4.7395 3.0766 0.4471 C 0 0 0 0 0 0 -6.0236 3.5985 0.6952 C 0 0 0 0 0 0 -6.4122 4.8211 0.1191 C 0 0 0 0 0 0 -5.5162 5.5231 -0.7069 C 0 0 0 0 0 0 -4.2317 5.0038 -0.9587 C 0 0 0 0 0 0 -3.8282 3.7734 -0.3842 C 0 0 0 0 0 0 -2.5215 3.2452 -0.6381 N 0 0 0 0 0 0 -2.2655 1.9656 -0.9755 C 0 0 0 0 0 0 -3.0925 1.0689 -1.1432 O 0 0 0 0 0 0 -0.7706 1.7294 -1.1779 C 0 0 2 0 0 0 -0.5563 1.4316 -2.2042 H 0 0 0 0 0 0 -0.0535 0.8218 -0.1488 C 0 0 2 0 0 0 0.0155 -0.2350 -0.4084 H 0 0 0 0 0 0 -0.4849 1.1107 1.2730 C 0 0 0 0 0 0 0.0068 2.3100 1.5662 C 0 0 0 0 0 0 0.7726 2.7620 0.3366 C 0 0 2 0 0 0 -0.1658 3.0936 -0.8510 C 0 0 2 0 0 0 0.3793 3.4989 -1.7035 H 0 0 0 0 0 0 -1.3809 3.9524 -0.5276 C 0 0 0 0 0 0 -1.2717 5.1425 -0.2297 O 0 0 0 0 0 0 1.1980 1.5119 -0.2045 O 0 0 0 0 0 0 1.9111 3.7725 0.5814 C 0 0 0 0 0 0 2.6022 3.4879 1.7832 O 0 0 0 0 0 0 -8.2533 5.5678 0.4773 Br 0 0 0 0 0 0 -4.4651 2.1346 0.9007 H 0 0 0 0 0 0 -6.7147 3.0615 1.3279 H 0 0 0 0 0 0 -5.8175 6.4628 -1.1455 H 0 0 0 0 0 0 -3.5605 5.5636 -1.5945 H 0 0 0 0 0 0 -1.0812 0.4559 1.8925 H 0 0 0 0 0 0 -0.0685 2.8672 2.4893 H 0 0 0 0 0 0 2.6070 3.7723 -0.2585 H 0 0 0 0 0 0 1.5018 4.7809 0.6600 H 0 0 0 0 0 0 3.3551 4.0552 1.8482 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC00868872 > 10_S_8_12_17_11 > 12_S_21_10_14_13 > 16_R_21_22_17_15 > 17_R_19_16_10_18 > 59.5891 > 8.47305e-05 > 1 > 10_S_8_12_17_11 > 12_S_21_10_14_13 > 16_R_21_22_17_15 > 17_R_19_16_10_18 > 10_S_8_12_17_11 > 12_S_21_10_14_13 > 16_R_21_22_17_15 > 17_R_19_16_10_18 > ZINC00868872-369 $$$$ ZINC00890409 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.2595 -6.7541 -4.0485 C 0 0 0 0 0 0 1.1090 -6.4443 -2.6639 C 0 0 0 0 0 0 1.4380 -5.1466 -2.3642 C 0 0 0 0 0 0 1.9547 -4.2781 -3.7921 S 0 0 0 0 0 0 1.7068 -5.6886 -4.7863 C 0 0 0 0 0 0 1.4131 -4.4896 -1.0549 C 0 0 0 0 0 0 1.1710 -5.1368 -0.0348 O 0 0 0 0 0 0 1.7310 -2.9889 -0.9375 C 0 0 0 0 0 0 0.9357 -2.2079 0.1369 C 0 0 1 0 0 0 1.1830 -0.7202 0.0248 C 0 0 0 0 0 0 2.3956 -0.0269 0.1857 C 0 0 0 0 0 0 2.3814 1.3780 0.0398 C 0 0 0 0 0 0 1.1759 2.0617 -0.2548 C 0 0 0 0 0 0 -0.0389 1.3544 -0.4042 C 0 0 0 0 0 0 0.0037 -0.0421 -0.2553 C 0 0 0 0 0 0 -1.0402 -0.9619 -0.3361 N 0 0 0 0 0 0 -0.5937 -2.2032 -0.1200 C 0 0 0 0 0 0 -1.2973 -3.2086 -0.1019 O 0 0 0 0 0 0 4.0959 2.4220 0.2493 Br 0 0 0 0 0 0 1.2150 -2.6652 1.4460 O 0 0 0 0 0 0 1.0380 -7.7347 -4.4458 H 0 0 0 0 0 0 0.7675 -7.1695 -1.9382 H 0 0 0 0 0 0 1.9072 -5.6456 -5.8480 H 0 0 0 0 0 0 1.5290 -2.5145 -1.8957 H 0 0 0 0 0 0 2.7998 -2.8813 -0.7582 H 0 0 0 0 0 0 3.3083 -0.5531 0.4234 H 0 0 0 0 0 0 1.1894 3.1366 -0.3595 H 0 0 0 0 0 0 -0.9611 1.8745 -0.6195 H 0 0 0 0 0 0 -2.0048 -0.7177 -0.4917 H 0 0 0 0 0 0 0.8855 -3.5574 1.4901 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 20 30 1 0 0 0 M END > ZINC00890409 > 9_R_20_17_10_8 > 7.38887 > 0.000151115 > 1 > 9_R_20_17_10_8 > 9_R_20_17_10_8 > ZINC00890409-370 $$$$ ZINC00908220 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -7.0892 3.5514 0.0078 C 0 0 0 0 0 0 -6.4626 4.4028 0.9563 O 0 0 0 0 0 0 -5.1638 4.7949 0.7211 C 0 0 0 0 0 0 -4.5793 5.6587 1.6686 C 0 0 0 0 0 0 -3.2552 6.1107 1.5142 C 0 0 0 0 0 0 -2.4971 5.6983 0.3996 C 0 0 0 0 0 0 -3.0713 4.8356 -0.5564 C 0 0 0 0 0 0 -4.3963 4.3854 -0.3979 C 0 0 0 0 0 0 -1.1627 6.1326 0.2484 N 0 0 0 0 0 0 -0.0453 5.3816 0.2932 C 0 0 0 0 0 0 1.0337 6.1386 0.0502 N 0 0 0 0 0 0 0.5779 7.4355 -0.1515 N 0 0 0 0 0 0 -0.7484 7.3782 -0.0286 C 0 0 0 0 0 0 -1.8469 8.8032 -0.2341 S 0 0 0 0 0 0 0.0393 3.9439 0.5496 C 0 0 0 0 0 0 -0.7081 3.3409 1.5845 C 0 0 0 0 0 0 -0.6165 1.9548 1.8100 C 0 0 0 0 0 0 0.2259 1.1648 1.0038 C 0 0 0 0 0 0 0.9871 1.7513 -0.0342 C 0 0 0 0 0 0 0.8851 3.1452 -0.2496 C 0 0 0 0 0 0 1.8697 0.9222 -0.8803 N 0 3 0 0 0 0 1.9526 -0.2759 -0.6292 O 0 0 0 0 0 0 2.4713 1.4679 -1.7994 O 0 5 0 0 0 0 -6.5691 2.5962 -0.0754 H 0 0 0 0 0 0 -8.1094 3.3435 0.3301 H 0 0 0 0 0 0 -7.1438 4.0212 -0.9752 H 0 0 0 0 0 0 -5.1577 5.9778 2.5235 H 0 0 0 0 0 0 -2.8271 6.7729 2.2530 H 0 0 0 0 0 0 -2.4981 4.5142 -1.4142 H 0 0 0 0 0 0 -4.8010 3.7256 -1.1498 H 0 0 0 0 0 0 -0.8603 9.6595 -0.5138 H 0 0 0 0 0 0 -1.3496 3.9404 2.2144 H 0 0 0 0 0 0 -1.1899 1.4971 2.6037 H 0 0 0 0 0 0 0.2900 0.1012 1.1860 H 0 0 0 0 0 0 1.4628 3.6123 -1.0356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC00908220 > 26.8708 > 6.86758e-05 > 1 > ZINC00908220-371 $$$$ ZINC00930697 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.8289 7.2036 -1.6550 C 0 0 0 0 0 0 2.4661 5.9866 -2.3118 C 0 0 0 0 0 0 2.6616 6.0110 -3.5950 N 0 0 0 0 0 0 3.2927 4.9139 -4.1915 C 0 0 0 0 0 0 3.5124 4.9200 -5.5834 C 0 0 0 0 0 0 4.1520 3.8315 -6.2066 C 0 0 0 0 0 0 4.5772 2.7294 -5.4400 C 0 0 0 0 0 0 4.3605 2.7149 -4.0495 C 0 0 0 0 0 0 3.7194 3.8058 -3.4255 C 0 0 0 0 0 0 3.4675 3.8181 -1.9460 C 0 0 0 0 0 0 3.8124 2.8572 -1.2532 O 0 0 0 0 0 0 2.8264 4.9121 -1.4511 N 0 0 0 0 0 0 2.5720 4.9812 0.0070 C 0 0 0 0 0 0 3.8179 5.1675 0.8691 C 0 0 0 0 0 0 3.9053 4.5164 2.1184 C 0 0 0 0 0 0 5.0443 4.6839 2.9302 C 0 0 0 0 0 0 6.1017 5.5084 2.5000 C 0 0 0 0 0 0 6.0189 6.1657 1.2584 C 0 0 0 0 0 0 4.8809 5.9982 0.4466 C 0 0 0 0 0 0 7.3087 7.1817 0.7312 Cl 0 0 0 0 0 0 5.1864 1.6954 -6.0325 N 0 0 0 0 0 0 2.4404 7.5782 -0.8339 H 0 0 0 0 0 0 1.7343 8.0158 -2.3770 H 0 0 0 0 0 0 0.8268 6.9694 -1.2959 H 0 0 0 0 0 0 3.1913 5.7618 -6.1794 H 0 0 0 0 0 0 4.3102 3.8538 -7.2747 H 0 0 0 0 0 0 4.6803 1.8721 -3.4530 H 0 0 0 0 0 0 2.1072 4.0359 0.2958 H 0 0 0 0 0 0 1.8326 5.7176 0.3126 H 0 0 0 0 0 0 3.1028 3.8768 2.4579 H 0 0 0 0 0 0 5.1088 4.1772 3.8822 H 0 0 0 0 0 0 6.9768 5.6372 3.1198 H 0 0 0 0 0 0 4.8398 6.5136 -0.5009 H 0 0 0 0 0 0 5.6002 0.9550 -5.4842 H 0 0 0 0 0 0 5.4629 1.7379 -7.0023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC00930697 > -6.99208 > 0.000168271 > 1 > ZINC00930697-372 $$$$ ZINC00940861 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.5146 -6.4873 1.4116 C 0 0 0 0 0 0 3.2632 -5.8954 0.0407 C 0 0 0 0 0 0 3.4762 -6.6032 -1.0933 C 0 0 0 0 0 0 3.2200 -5.9959 -2.3966 C 0 0 0 0 0 0 3.3862 -6.5627 -3.4729 O 0 0 0 0 0 0 2.7730 -4.7268 -2.3466 N 0 0 0 0 0 0 2.5853 -4.2770 -3.2273 H 0 0 0 0 0 0 2.5623 -4.0225 -1.1624 C 0 0 0 0 0 0 2.7954 -4.5770 -0.0143 N 0 0 0 0 0 0 1.9604 -2.3543 -1.5186 S 0 0 0 0 0 0 1.7855 -1.7094 0.1666 C 0 0 0 0 0 0 1.2422 -0.3175 0.1024 C 0 0 0 0 0 0 -0.0573 0.0877 -0.0058 C 0 0 0 0 0 0 -0.0808 1.4649 -0.0508 N 0 0 0 0 0 0 -1.1070 2.3549 -0.1557 C 0 0 0 0 0 0 -0.8290 3.7035 -0.1773 C 0 0 0 0 0 0 0.5102 4.1570 -0.0915 C 0 0 0 0 0 0 1.5464 3.2558 0.0142 C 0 0 0 0 0 0 1.2774 1.8629 0.0377 C 0 0 0 0 0 0 2.0772 0.7974 0.1309 N 0 0 0 0 0 0 -1.6916 -1.0982 -0.0971 Br 0 0 0 0 0 0 4.5285 -6.8829 1.4766 H 0 0 0 0 0 0 3.3931 -5.7374 2.1942 H 0 0 0 0 0 0 2.8142 -7.2996 1.6076 H 0 0 0 0 0 0 3.8360 -7.6205 -1.0484 H 0 0 0 0 0 0 2.7552 -1.7310 0.6649 H 0 0 0 0 0 0 1.1174 -2.3588 0.7333 H 0 0 0 0 0 0 -2.1056 1.9351 -0.2176 H 0 0 0 0 0 0 -1.6424 4.4204 -0.2610 H 0 0 0 0 0 0 0.7261 5.2223 -0.1092 H 0 0 0 0 0 0 2.5776 3.5840 0.0803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 M END > ZINC00940861 > -19.0141 > 9.61633e-05 > 1 > ZINC00940861-373 $$$$ ZINC00940861 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.3338 -6.2045 1.4716 C 0 0 0 0 0 0 3.1618 -5.7189 0.0491 C 0 0 0 0 0 0 3.4872 -6.5297 -1.0484 C 0 0 0 0 0 0 3.2870 -5.9651 -2.3139 C 0 0 0 0 0 0 3.5764 -6.6837 -3.4310 O 0 0 0 0 0 0 2.8143 -4.7253 -2.4633 N 0 0 0 0 0 0 3.8982 -7.5466 -3.2392 H 0 0 0 0 0 0 2.5435 -4.0495 -1.3573 C 0 0 0 0 0 0 2.6901 -4.4741 -0.1062 N 0 0 0 0 0 0 1.9113 -2.4077 -1.6057 S 0 0 0 0 0 0 1.7703 -1.8136 0.1013 C 0 0 0 0 0 0 1.2489 -0.4139 0.0830 C 0 0 0 0 0 0 -0.0473 0.0162 0.0997 C 0 0 0 0 0 0 -0.0479 1.3923 0.0327 N 0 0 0 0 0 0 -1.0624 2.3016 0.0111 C 0 0 0 0 0 0 -0.7627 3.6439 -0.0594 C 0 0 0 0 0 0 0.5870 4.0711 -0.1084 C 0 0 0 0 0 0 1.6112 3.1506 -0.0855 C 0 0 0 0 0 0 1.3195 1.7636 -0.0142 C 0 0 0 0 0 0 2.1046 0.6848 0.0248 N 0 0 0 0 0 0 -1.7081 -1.1330 0.1944 Br 0 0 0 0 0 0 4.3270 -5.9457 1.8380 H 0 0 0 0 0 0 2.5953 -5.7443 2.1290 H 0 0 0 0 0 0 3.2122 -7.2858 1.5315 H 0 0 0 0 0 0 3.8698 -7.5295 -0.9104 H 0 0 0 0 0 0 2.7472 -1.8600 0.5830 H 0 0 0 0 0 0 1.0994 -2.4682 0.6582 H 0 0 0 0 0 0 -2.0695 1.8999 0.0489 H 0 0 0 0 0 0 -1.5669 4.3755 -0.0795 H 0 0 0 0 0 0 0.8207 5.1312 -0.1658 H 0 0 0 0 0 0 2.6503 3.4569 -0.1237 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 M END > ZINC00940861 > -117.273 > 0.000136634 > 1 > ZINC00940861-374 $$$$ ZINC00940861 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.3468 -6.8078 1.0636 C 0 0 0 0 0 0 2.9481 -5.9867 -0.0575 C 0 0 0 0 0 0 3.8099 -6.5236 -0.9531 C 0 0 0 0 0 0 4.3679 -5.6973 -2.0202 C 0 0 0 0 0 0 5.1532 -6.0931 -2.8749 O 0 0 0 0 0 0 3.9538 -4.4158 -2.0145 N 0 0 0 0 0 0 4.3273 -3.8299 -2.7424 H 0 0 0 0 0 0 3.0647 -3.8927 -1.0779 C 0 0 0 0 0 0 2.5783 -4.6376 -0.1374 N 0 0 0 0 0 0 2.7456 -2.1362 -1.3926 S 0 0 0 0 0 0 1.5876 -1.7845 -0.0358 C 0 0 0 0 0 0 1.1574 -0.3469 -0.0742 C 0 0 0 0 0 0 0.2855 0.2336 0.8164 C 0 0 0 0 0 0 0.1685 1.5405 0.4258 N 0 0 0 0 0 0 -0.6060 2.5007 1.0325 C 0 0 0 0 0 0 -0.5956 3.7719 0.4915 C 0 0 0 0 0 0 0.1999 4.0508 -0.6567 C 0 0 0 0 0 0 0.9644 3.0522 -1.2344 C 0 0 0 0 0 0 0.9047 1.8025 -0.6383 C 0 0 0 0 0 0 -0.6456 -0.6317 2.3839 Br 0 0 0 0 0 0 3.1325 -7.2095 1.7043 H 0 0 0 0 0 0 1.6782 -6.2086 1.6826 H 0 0 0 0 0 0 1.7752 -7.6435 0.6585 H 0 0 0 0 0 0 4.0938 -7.5643 -0.8897 H 0 0 0 0 0 0 2.0690 -2.0170 0.9156 H 0 0 0 0 0 0 0.7245 -2.4470 -0.1205 H 0 0 0 0 0 0 -1.1802 2.1925 1.9057 H 0 0 0 0 0 0 -1.1988 4.5575 0.9482 H 0 0 0 0 0 0 0.2059 5.0540 -1.0808 H 0 0 0 0 0 0 1.5839 3.2252 -2.1102 H 0 0 0 0 0 0 1.5288 0.6675 -0.9771 N 0 3 0 0 0 0 2.1684 0.5290 -1.7497 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 2 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC00940861 > 8.27927 > 8.21356e-05 > 1 > ZINC00940861-375 $$$$ ZINC00940861 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.7884 -6.0779 -0.7288 C 0 0 0 0 0 0 3.5843 -5.1643 -0.6237 C 0 0 0 0 0 0 2.5624 -5.1852 -1.5008 C 0 0 0 0 0 0 1.4368 -4.2646 -1.3188 C 0 0 0 0 0 0 0.5104 -4.2117 -2.1232 O 0 0 0 0 0 0 1.4651 -3.4194 -0.1974 N 0 0 0 0 0 0 4.3505 -4.3118 1.0948 H 0 0 0 0 0 0 2.4813 -3.4520 0.6164 C 0 0 0 0 0 0 3.5755 -4.2845 0.4444 N 0 0 0 0 0 0 2.7019 -2.4297 2.1037 S 0 0 0 0 0 0 1.0634 -1.6656 2.3267 C 0 0 0 0 0 0 0.8419 -0.5674 1.3238 C 0 0 0 0 0 0 0.7675 0.7806 1.5907 C 0 0 0 0 0 0 0.5522 1.3865 0.3799 N 0 0 0 0 0 0 0.4126 2.7363 0.1601 C 0 0 0 0 0 0 0.2030 3.1582 -1.1393 C 0 0 0 0 0 0 0.1388 2.2054 -2.1969 C 0 0 0 0 0 0 0.2856 0.8562 -1.9285 C 0 0 0 0 0 0 0.4910 0.5085 -0.6039 C 0 0 0 0 0 0 0.9342 1.7119 3.3742 Br 0 0 0 0 0 0 5.3021 -5.9188 -1.6778 H 0 0 0 0 0 0 5.5064 -5.9110 0.0748 H 0 0 0 0 0 0 4.4742 -7.1217 -0.6870 H 0 0 0 0 0 0 2.5642 -5.8734 -2.3346 H 0 0 0 0 0 0 1.0083 -1.2760 3.3437 H 0 0 0 0 0 0 0.2927 -2.4332 2.2487 H 0 0 0 0 0 0 0.4775 3.3867 1.0315 H 0 0 0 0 0 0 0.0876 4.2220 -1.3490 H 0 0 0 0 0 0 -0.0268 2.5398 -3.2199 H 0 0 0 0 0 0 0.2430 0.0924 -2.7007 H 0 0 0 0 0 0 0.6629 -0.6988 -0.0608 N 0 3 0 0 0 0 0.7131 -1.6053 -0.5279 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 2 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC00940861 > 16.5003 > 0.000160367 > 1 > ZINC00940861-376 $$$$ ZINC00951365 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.9154 3.7954 0.2242 C 0 0 0 0 0 0 0.9565 2.2803 0.1017 C 0 0 0 0 0 0 2.2016 1.6228 0.1655 C 0 0 0 0 0 0 2.2748 0.2250 0.0441 C 0 0 0 0 0 0 1.1023 -0.5252 -0.1584 C 0 0 0 0 0 0 -0.1508 0.1172 -0.2291 C 0 0 0 0 0 0 -0.2292 1.5248 -0.0726 C 0 0 0 0 0 0 -1.4128 2.1611 -0.0953 N 0 0 0 0 0 0 -2.5837 2.2076 1.1684 S 0 0 0 0 0 0 -3.1047 3.5812 1.1317 O 0 0 0 0 0 0 -3.4613 1.0470 0.9614 O 0 0 0 0 0 0 -1.6203 1.9826 2.6658 C 0 0 0 0 0 0 -1.3451 0.6819 3.1324 C 0 0 0 0 0 0 -0.5658 0.5068 4.2942 C 0 0 0 0 0 0 -0.0697 1.6303 4.9852 C 0 0 0 0 0 0 -0.3534 2.9301 4.5201 C 0 0 0 0 0 0 -1.1316 3.1088 3.3579 C 0 0 0 0 0 0 1.0475 1.3778 6.6466 Br 0 0 0 0 0 0 -1.3850 -0.7270 -0.5046 C 0 0 0 0 0 0 3.4882 -0.3911 0.1131 O 0 0 0 0 0 0 0.2363 4.1055 1.0175 H 0 0 0 0 0 0 1.9006 4.2021 0.4543 H 0 0 0 0 0 0 0.5803 4.2413 -0.7124 H 0 0 0 0 0 0 3.1121 2.1870 0.3068 H 0 0 0 0 0 0 1.1573 -1.5977 -0.2711 H 0 0 0 0 0 0 -1.3694 3.0681 -0.5284 H 0 0 0 0 0 0 -1.7300 -0.1710 2.5941 H 0 0 0 0 0 0 -0.3459 -0.4865 4.6571 H 0 0 0 0 0 0 0.0274 3.7863 5.0575 H 0 0 0 0 0 0 -1.3561 4.1008 2.9937 H 0 0 0 0 0 0 -1.1247 -1.6348 -1.0486 H 0 0 0 0 0 0 -1.8686 -1.0191 0.4262 H 0 0 0 0 0 0 -2.1103 -0.1837 -1.1113 H 0 0 0 0 0 0 3.4496 -1.3279 -0.0011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC00951365 > -24.2618 > 0.000102434 > 1 > ZINC00951365-377 $$$$ ZINC00972497 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 5.1793 10.3123 -2.9406 C 0 0 0 0 0 0 4.2770 10.0388 -3.9840 C 0 0 0 0 0 0 3.5263 8.8469 -3.9846 C 0 0 0 0 0 0 3.6594 7.9176 -2.9160 C 0 0 0 0 0 0 4.5893 8.1967 -1.8854 C 0 0 0 0 0 0 5.3393 9.3868 -1.8952 C 0 0 0 0 0 0 6.4550 9.7073 -0.6207 Cl 0 0 0 0 0 0 2.8673 6.6375 -2.8805 C 0 0 0 0 0 0 2.5017 6.0879 -3.9220 O 0 0 0 0 0 0 2.5287 6.1885 -1.6645 N 0 0 0 0 0 0 1.7781 5.0042 -1.5163 N 0 0 0 0 0 0 0.4455 4.9986 -1.4647 C 0 0 0 0 0 0 -0.2884 5.9853 -1.4773 O 0 0 0 0 0 0 -0.0548 3.5578 -1.3426 C 0 0 2 0 0 0 -0.6690 3.3068 -2.2082 H 0 0 0 0 0 0 -0.7448 3.1984 0.0051 C 0 0 2 0 0 0 -1.5423 3.8654 0.3366 H 0 0 0 0 0 0 0.4578 3.0788 0.9576 C 0 0 0 0 0 0 1.1523 2.0114 0.0938 C 0 0 2 0 0 0 2.0759 1.6014 0.5059 H 0 0 0 0 0 0 1.2652 2.7318 -1.2809 C 0 0 2 0 0 0 1.3651 2.0340 -2.1132 H 0 0 0 0 0 0 2.3490 3.8075 -1.3756 C 0 0 0 0 0 0 3.5557 3.5818 -1.2972 O 0 0 0 0 0 0 0.0074 1.0246 -0.0240 C 0 0 0 0 0 0 -1.1249 1.7330 -0.0770 C 0 0 0 0 0 0 2.6852 8.6312 -5.0389 O 0 0 0 0 0 0 5.7548 11.2261 -2.9478 H 0 0 0 0 0 0 4.1639 10.7440 -4.7949 H 0 0 0 0 0 0 4.7493 7.4977 -1.0780 H 0 0 0 0 0 0 2.7442 6.6244 -0.7840 H 0 0 0 0 0 0 0.1784 2.7063 1.9464 H 0 0 0 0 0 0 1.0264 3.9985 1.1009 H 0 0 0 0 0 0 0.1209 -0.0490 -0.0834 H 0 0 0 0 0 0 -2.1342 1.3621 -0.1889 H 0 0 0 0 0 0 2.3568 7.7367 -5.0575 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 31 1 0 0 0 11 23 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 25 26 2 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 27 36 1 0 0 0 M END > ZINC00972497 > 14_R_12_21_16_15 > 16_R_14_26_18_17 > 19_S_21_25_18_20 > 21_S_23_14_19_22 > 43.3186 > 0.000134433 > 1 > 14_R_12_21_16_15 > 16_R_14_26_18_17 > 19_S_21_25_18_20 > 21_S_23_14_19_22 > 14_R_12_21_16_15 > 16_R_14_26_18_17 > 19_S_21_25_18_20 > 21_S_23_14_19_22 > ZINC00972497-378 $$$$ ZINC00977317 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.7732 5.0950 -0.9344 C 0 0 0 0 0 0 0.9192 4.0612 -0.2369 C 0 0 0 0 0 0 1.3803 2.7449 0.1433 C 0 0 0 0 0 0 0.4004 2.0117 0.7890 C 0 0 0 0 0 0 -1.0779 2.9045 0.9483 S 0 0 0 0 0 0 -0.4013 4.2756 0.1132 C 0 0 0 0 0 0 -1.2845 5.4307 -0.1110 C 0 0 0 0 0 0 -0.9328 6.4133 -0.7596 O 0 0 0 0 0 0 -2.6954 5.4232 0.4694 C 0 0 0 0 0 0 0.4208 0.7141 1.2965 N 0 0 0 0 0 0 2.7625 2.2201 -0.1394 C 0 0 0 0 0 0 3.3966 2.5319 -1.1471 O 0 0 0 0 0 0 3.2300 1.4179 0.8313 N 0 0 0 0 0 0 4.4745 0.7438 0.9483 C 0 0 0 0 0 0 4.5512 -0.3070 1.8881 C 0 0 0 0 0 0 5.7552 -1.0145 2.0719 C 0 0 0 0 0 0 6.8952 -0.6725 1.3225 C 0 0 0 0 0 0 6.8323 0.3799 0.3918 C 0 0 0 0 0 0 5.6299 1.0899 0.2053 C 0 0 0 0 0 0 8.0512 -1.3527 1.5005 F 0 0 0 0 0 0 1.6292 5.0601 -2.0144 H 0 0 0 0 0 0 1.5467 6.1076 -0.6028 H 0 0 0 0 0 0 2.8366 4.9625 -0.7400 H 0 0 0 0 0 0 -3.2813 4.6144 0.0343 H 0 0 0 0 0 0 -2.6617 5.2975 1.5511 H 0 0 0 0 0 0 -3.1959 6.3660 0.2492 H 0 0 0 0 0 0 0.7561 -0.0072 0.6691 H 0 0 0 0 0 0 -0.4467 0.4215 1.7297 H 0 0 0 0 0 0 2.5191 1.2026 1.5220 H 0 0 0 0 0 0 3.6864 -0.5827 2.4742 H 0 0 0 0 0 0 5.8097 -1.8205 2.7883 H 0 0 0 0 0 0 7.7108 0.6437 -0.1780 H 0 0 0 0 0 0 5.6234 1.8992 -0.5091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC00977317 > 21.0251 > 0.000103862 > 1 > ZINC00977317-379 $$$$ ZINC00977958 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.6214 -2.3318 0.6353 C 0 0 0 0 0 0 -1.0625 -0.8749 0.6061 C 0 0 0 0 0 0 -2.2320 -0.5982 0.8537 O 0 0 0 0 0 0 -0.1034 0.0206 0.3136 N 0 0 0 0 0 0 -0.1887 1.4399 0.2086 C 0 0 0 0 0 0 -1.4037 2.1574 0.1033 C 0 0 0 0 0 0 -1.4028 3.5615 -0.0086 C 0 0 0 0 0 0 -0.1849 4.2816 -0.0239 C 0 0 0 0 0 0 1.0297 3.5628 0.0654 C 0 0 0 0 0 0 1.0231 2.1593 0.1791 C 0 0 0 0 0 0 2.5538 4.3767 0.0108 Cl 0 0 0 0 0 0 -0.1798 5.7341 -0.1338 C 0 0 0 0 0 0 -0.6563 6.5933 -1.0900 C 0 0 0 0 0 0 -0.3567 7.9099 -0.6395 C 0 0 0 0 0 0 0.2760 7.7355 0.5596 C 0 0 0 0 0 0 0.3931 6.4234 0.8922 O 0 0 0 0 0 0 0.7693 8.7872 1.3940 N 0 3 0 0 0 0 0.6299 9.9442 1.0102 O 0 0 0 0 0 0 1.3057 8.4744 2.4501 O 0 5 0 0 0 0 -2.9209 4.3814 -0.1167 Cl 0 0 0 0 0 0 0.1346 -2.4885 1.4046 H 0 0 0 0 0 0 -1.4700 -2.9796 0.8579 H 0 0 0 0 0 0 -0.2128 -2.6295 -0.3303 H 0 0 0 0 0 0 0.8167 -0.3696 0.1891 H 0 0 0 0 0 0 -2.3590 1.6542 0.1026 H 0 0 0 0 0 0 1.9689 1.6415 0.2456 H 0 0 0 0 0 0 -1.1602 6.2991 -1.9988 H 0 0 0 0 0 0 -0.5715 8.8552 -1.1165 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 26 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00977958 > -4.85504 > 0.000169831 > 1 > ZINC00977958-380 $$$$ ZINC00984069 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.1954 -6.4881 -5.0968 C 0 0 0 0 0 0 3.9354 -6.3080 -3.9144 C 0 0 0 0 0 0 3.3626 -5.6493 -2.8091 C 0 0 0 0 0 0 2.0321 -5.1639 -2.8783 C 0 0 0 0 0 0 1.2938 -5.3455 -4.0752 C 0 0 0 0 0 0 1.8766 -6.0056 -5.1744 C 0 0 0 0 0 0 -0.3292 -4.7704 -4.2331 Cl 0 0 0 0 0 0 1.4093 -4.4449 -1.6881 C 0 0 0 0 0 0 1.7428 -2.6633 -1.8053 S 0 0 0 0 0 0 0.9031 -2.0847 -0.2944 C 0 0 0 0 0 0 0.9836 -0.5822 -0.0654 C 0 0 0 0 0 0 0.4198 0.0338 1.0036 C 0 0 0 0 0 0 0.5322 1.4818 1.1675 C 0 0 0 0 0 0 0.0590 2.1309 2.0965 O 0 0 0 0 0 0 1.2444 2.1309 0.1596 N 0 0 0 0 0 0 1.3455 3.1306 0.2344 H 0 0 0 0 0 0 1.8251 1.5113 -0.9380 C 0 0 0 0 0 0 2.4384 2.1432 -1.7884 O 0 0 0 0 0 0 1.6744 0.1339 -1.0223 N 0 0 0 0 0 0 2.0885 -0.3457 -1.8140 H 0 0 0 0 0 0 4.3240 -5.4539 -1.3852 Cl 0 0 0 0 0 0 3.6394 -6.9919 -5.9432 H 0 0 0 0 0 0 4.9503 -6.6737 -3.8526 H 0 0 0 0 0 0 1.3065 -6.1385 -6.0827 H 0 0 0 0 0 0 1.8040 -4.8319 -0.7492 H 0 0 0 0 0 0 0.3341 -4.6160 -1.6488 H 0 0 0 0 0 0 1.3388 -2.5939 0.5663 H 0 0 0 0 0 0 -0.1471 -2.3757 -0.3431 H 0 0 0 0 0 0 -0.1183 -0.5376 1.7458 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC00984069 > -40.2777 > 0.000138668 > 1 > ZINC00984069-381 $$$$ ZINC00984071 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.6385 2.6589 1.9335 C 0 0 0 0 0 0 -2.0792 3.0088 3.1776 C 0 0 0 0 0 0 -0.7428 2.6684 3.4730 C 0 0 0 0 0 0 0.0330 1.9868 2.5111 C 0 0 0 0 0 0 -0.5183 1.6384 1.2590 C 0 0 0 0 0 0 -1.8612 1.9729 0.9794 C 0 0 0 0 0 0 0.3223 0.8915 0.2320 C 0 0 0 0 0 0 0.2236 -0.4182 0.4562 F 0 0 0 0 0 0 1.6047 1.2461 0.3236 F 0 0 0 0 0 0 -0.0975 1.1477 -1.0076 F 0 0 0 0 0 0 -0.1359 3.0482 4.8086 C 0 0 0 0 0 0 0.6396 4.6805 4.6679 S 0 0 0 0 0 0 1.2824 4.8768 6.3627 C 0 0 0 0 0 0 2.0122 6.1891 6.6115 C 0 0 0 0 0 0 2.5576 6.5157 7.8098 C 0 0 0 0 0 0 3.2456 7.7931 7.9863 C 0 0 0 0 0 0 3.7699 8.1799 9.0273 O 0 0 0 0 0 0 3.2805 8.6004 6.8499 N 0 0 0 0 0 0 3.7462 9.4905 6.9286 H 0 0 0 0 0 0 2.7263 8.2768 5.6196 C 0 0 0 0 0 0 2.7927 9.0344 4.6604 O 0 0 0 0 0 0 2.0900 7.0461 5.5319 N 0 0 0 0 0 0 1.6772 6.7841 4.6434 H 0 0 0 0 0 0 -3.6631 2.9188 1.7089 H 0 0 0 0 0 0 -2.6778 3.5431 3.9020 H 0 0 0 0 0 0 1.0603 1.7306 2.7260 H 0 0 0 0 0 0 -2.2933 1.7033 0.0267 H 0 0 0 0 0 0 -0.9061 3.0684 5.5806 H 0 0 0 0 0 0 0.6077 2.3085 5.1079 H 0 0 0 0 0 0 0.4512 4.8005 7.0649 H 0 0 0 0 0 0 1.9625 4.0517 6.5785 H 0 0 0 0 0 0 2.4902 5.8368 8.6474 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 M END > ZINC00984071 > -34.9958 > 8.16486e-05 > 1 > ZINC00984071-382 $$$$ ZINC00984228 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.7229 -8.9798 -0.4056 C 0 0 0 0 0 0 0.1335 -7.8513 -0.3861 O 0 0 0 0 0 0 1.4632 -8.0409 -0.4015 C 0 0 0 0 0 0 2.0057 -9.1450 -0.4298 O 0 0 0 0 0 0 2.2304 -6.7984 -0.3803 C 0 0 0 0 0 0 3.5925 -6.6435 -0.3875 C 0 0 0 0 0 0 3.9865 -5.2753 -0.3626 C 0 0 0 0 0 0 2.9373 -4.3890 -0.3312 C 0 0 0 0 0 0 1.4104 -5.2509 -0.3439 S 0 0 0 0 0 0 2.9305 -2.9067 -0.3031 C 0 0 0 0 0 0 4.0053 -2.3125 -0.3870 O 0 0 0 0 0 0 1.7378 -2.3013 -0.1492 N 0 0 0 0 0 0 1.4303 -0.9148 -0.0919 C 0 0 0 0 0 0 2.2845 0.1007 -0.5884 C 0 0 0 0 0 0 1.8996 1.4535 -0.5116 C 0 0 0 0 0 0 0.6599 1.8045 0.0521 C 0 0 0 0 0 0 -0.1990 0.8016 0.5366 C 0 0 0 0 0 0 0.1828 -0.5521 0.4611 C 0 0 0 0 0 0 0.1093 3.7435 0.1597 Br 0 0 0 0 0 0 5.3146 -4.9506 -0.3717 O 0 0 0 0 0 0 -0.5629 -9.5734 -1.3067 H 0 0 0 0 0 0 -0.5488 -9.6147 0.4642 H 0 0 0 0 0 0 -1.7639 -8.6576 -0.3898 H 0 0 0 0 0 0 4.3055 -7.4556 -0.4114 H 0 0 0 0 0 0 0.9605 -2.9280 -0.0152 H 0 0 0 0 0 0 3.2373 -0.1317 -1.0399 H 0 0 0 0 0 0 2.5552 2.2246 -0.8882 H 0 0 0 0 0 0 -1.1513 1.0758 0.9658 H 0 0 0 0 0 0 -0.4915 -1.3062 0.8398 H 0 0 0 0 0 0 5.3653 -3.9994 -0.3772 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC00984228 > 1.93177 > 9.46277e-05 > 1 > ZINC00984228-383 $$$$ ZINC00986672 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.7592 4.6109 -1.3540 C 0 0 0 0 0 0 0.1694 3.5608 -0.4778 C 0 0 0 0 0 0 -0.7628 3.5729 0.5205 C 0 0 0 0 0 0 -0.8771 2.2290 0.9723 C 0 0 0 0 0 0 -0.0050 1.4909 0.2218 C 0 0 0 0 0 0 0.6292 2.2958 -0.6743 O 0 0 0 0 0 0 0.3168 0.0979 0.2205 C 0 0 0 0 0 0 1.4677 -0.5867 -0.0014 C 0 0 0 0 0 0 2.7863 0.0498 -0.1571 C 0 0 0 0 0 0 3.0384 1.2406 0.0066 O 0 0 0 0 0 0 3.8013 -0.7561 -0.4822 N 0 0 0 0 0 0 3.7691 -2.0848 -0.6191 C 0 0 0 0 0 0 4.8000 -2.6769 -0.9323 O 0 0 0 0 0 0 2.5844 -2.7110 -0.3899 N 0 0 0 0 0 0 1.4290 -2.0592 -0.0694 C 0 0 0 0 0 0 0.3881 -2.6942 0.1392 O 0 0 0 0 0 0 2.5566 -4.1349 -0.4871 C 0 0 0 0 0 0 2.1097 -4.7575 -1.6755 C 0 0 0 0 0 0 2.0825 -6.1626 -1.7684 C 0 0 0 0 0 0 2.5001 -6.9502 -0.6793 C 0 0 0 0 0 0 2.9458 -6.3352 0.5056 C 0 0 0 0 0 0 2.9747 -4.9305 0.6047 C 0 0 0 0 0 0 2.4596 -8.9637 -0.8167 Br 0 0 0 0 0 0 1.8482 4.5619 -1.3313 H 0 0 0 0 0 0 0.4358 4.4781 -2.3862 H 0 0 0 0 0 0 0.4586 5.6065 -1.0282 H 0 0 0 0 0 0 -1.2932 4.4411 0.8838 H 0 0 0 0 0 0 -1.5162 1.8500 1.7563 H 0 0 0 0 0 0 -0.5781 -0.4964 0.3378 H 0 0 0 0 0 0 4.6957 -0.3132 -0.6193 H 0 0 0 0 0 0 1.7845 -4.1636 -2.5171 H 0 0 0 0 0 0 1.7406 -6.6406 -2.6744 H 0 0 0 0 0 0 3.2654 -6.9452 1.3374 H 0 0 0 0 0 0 3.3197 -4.4702 1.5189 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC00986672 > -22.3416 > 6.12563e-05 > 1 > ZINC00986672-384 $$$$ ZINC00995115 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.8629 0.8443 -0.9023 C 0 0 0 0 0 0 2.3621 2.0561 -0.2796 N 0 0 0 0 0 0 1.0681 2.4171 0.0622 C 0 0 0 0 0 0 1.1365 3.6538 0.6471 C 0 0 0 0 0 0 2.5143 3.9974 0.6019 C 0 0 0 0 0 0 3.2405 3.0391 0.0412 N 0 0 0 0 0 0 -0.4132 4.8734 1.4954 I 0 0 0 0 0 0 -0.1455 1.5761 -0.1185 C 0 0 0 0 0 0 -0.0498 0.3544 -0.2239 O 0 0 0 0 0 0 -1.3091 2.2416 -0.2259 N 0 0 0 0 0 0 -2.6295 1.7386 -0.3811 C 0 0 0 0 0 0 -2.9251 0.4705 -0.9330 C 0 0 0 0 0 0 -4.2621 0.0558 -1.0709 C 0 0 0 0 0 0 -5.3183 0.8950 -0.6696 C 0 0 0 0 0 0 -5.0415 2.1713 -0.1211 C 0 0 0 0 0 0 -3.6926 2.5799 0.0077 C 0 0 0 0 0 0 -6.1192 3.0827 0.3108 N 0 3 0 0 0 0 -5.8529 4.2792 0.3854 O 0 0 0 0 0 0 -7.2148 2.6171 0.6008 O 0 5 0 0 0 0 -6.5876 0.4564 -0.8430 F 0 0 0 0 0 0 2.3090 0.6426 -1.8193 H 0 0 0 0 0 0 3.9211 0.9469 -1.1463 H 0 0 0 0 0 0 2.7387 0.0035 -0.2194 H 0 0 0 0 0 0 3.0042 4.8924 0.9578 H 0 0 0 0 0 0 -1.2242 3.2360 -0.0714 H 0 0 0 0 0 0 -2.1467 -0.1998 -1.2675 H 0 0 0 0 0 0 -4.4844 -0.9127 -1.4945 H 0 0 0 0 0 0 -3.4812 3.5541 0.4256 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00995115 > 23.447 > 0.000106612 > 1 > ZINC00995115-385 $$$$ ZINC01000001 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 11.5282 3.1597 0.1854 C 0 0 0 0 0 0 10.1424 3.6862 0.0217 C 0 0 0 0 0 0 9.7586 4.9644 -0.2954 C 0 0 0 0 0 0 8.3428 5.1225 -0.3682 C 0 0 0 0 0 0 7.6554 3.9641 -0.1159 C 0 0 0 0 0 0 8.7562 2.6496 0.2428 S 0 0 0 0 0 0 6.1964 3.7186 -0.0796 C 0 0 0 0 0 0 5.4322 4.6809 -0.0497 O 0 0 0 0 0 0 5.8112 2.4313 -0.1455 N 0 0 0 0 0 0 4.5123 1.8651 -0.1112 C 0 0 0 0 0 0 3.3982 2.5718 0.1211 N 0 0 0 0 0 0 2.2920 1.7347 0.0961 C 0 0 0 0 0 0 0.9456 2.1065 0.2888 C 0 0 0 0 0 0 -0.0926 1.1509 0.2401 C 0 0 0 0 0 0 0.1911 -0.2130 -0.0038 C 0 0 0 0 0 0 1.5355 -0.6026 -0.1985 C 0 0 0 0 0 0 2.5658 0.3568 -0.1489 C 0 0 0 0 0 0 4.3009 0.1282 -0.3554 S 0 0 0 0 0 0 -0.8944 -1.2149 -0.0548 N 0 3 0 0 0 0 -2.0454 -0.8305 0.1200 O 0 0 0 0 0 0 -0.5865 -2.3827 -0.2697 O 0 5 0 0 0 0 11.6796 2.7766 1.1948 H 0 0 0 0 0 0 11.7193 2.3474 -0.5162 H 0 0 0 0 0 0 12.2704 3.9383 0.0074 H 0 0 0 0 0 0 10.4356 5.7878 -0.4733 H 0 0 0 0 0 0 7.8704 6.0667 -0.5991 H 0 0 0 0 0 0 6.5658 1.7707 -0.2285 H 0 0 0 0 0 0 0.7227 3.1466 0.4752 H 0 0 0 0 0 0 -1.1151 1.4687 0.3914 H 0 0 0 0 0 0 1.7730 -1.6398 -0.3860 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC01000001 > 9.0704 > 0.000101995 > 1 > ZINC01000001-386 $$$$ ZINC01000081 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.8427 -5.6711 -0.6406 C 0 0 0 0 0 0 -3.9520 -4.4968 -0.3877 C 0 0 0 0 0 0 -2.5965 -4.3443 -0.4603 C 0 0 0 0 0 0 -2.3240 -2.9964 -0.0967 C 0 0 0 0 0 0 -3.4548 -2.3367 0.1465 N 0 0 0 0 0 0 -4.4386 -3.2534 -0.0180 N 0 0 0 0 0 0 -5.8134 -2.8476 0.1952 C 0 0 0 0 0 0 -0.9340 -2.4432 0.0180 C 0 0 0 0 0 0 0.0406 -3.1627 0.2265 O 0 0 0 0 0 0 -0.9067 -1.1111 -0.1165 N 0 0 0 0 0 0 0.1825 -0.2009 -0.0818 C 0 0 0 0 0 0 1.5452 -0.5887 -0.0873 C 0 0 0 0 0 0 2.5600 0.3881 -0.0585 C 0 0 0 0 0 0 2.2268 1.7556 -0.0287 C 0 0 0 0 0 0 0.8745 2.1464 -0.0309 C 0 0 0 0 0 0 -0.1415 1.1725 -0.0597 C 0 0 0 0 0 0 -2.0780 1.7538 -0.0716 Br 0 0 0 0 0 0 -1.6281 -5.3705 -0.8573 N 0 3 0 0 0 0 -1.7049 -6.4610 -0.3022 O 0 0 0 0 0 0 -0.8608 -5.1065 -1.7759 O 0 5 0 0 0 0 -5.6867 -5.3936 -1.2721 H 0 0 0 0 0 0 -4.3048 -6.4753 -1.1428 H 0 0 0 0 0 0 -5.2340 -6.0658 0.2970 H 0 0 0 0 0 0 -6.3428 -2.8318 -0.7575 H 0 0 0 0 0 0 -6.3057 -3.5496 0.8684 H 0 0 0 0 0 0 -5.8547 -1.8515 0.6383 H 0 0 0 0 0 0 -1.8306 -0.7041 -0.2010 H 0 0 0 0 0 0 1.8408 -1.6266 -0.1179 H 0 0 0 0 0 0 3.5972 0.0839 -0.0612 H 0 0 0 0 0 0 3.0069 2.5031 -0.0069 H 0 0 0 0 0 0 0.6116 3.1937 -0.0118 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC01000081 > -7.34408 > 0.000132703 > 1 > ZINC01000081-387 $$$$ ZINC01002272 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.1887 -0.3945 3.2397 C 0 0 0 0 0 0 0.9846 0.9133 3.3169 C 0 0 0 0 0 0 1.3051 1.4178 1.9911 N 0 0 0 0 0 0 0.6154 2.2897 1.1586 C 0 0 0 0 0 0 1.3535 2.4057 0.0122 C 0 0 0 0 0 0 2.4916 1.5827 0.2161 C 0 0 0 0 0 0 2.4555 0.9947 1.4047 N 0 0 0 0 0 0 0.9661 3.4907 -1.6544 Br 0 0 0 0 0 0 -0.7029 2.9241 1.4365 C 0 0 0 0 0 0 -1.4310 2.4947 2.3299 O 0 0 0 0 0 0 -1.0097 4.0002 0.6894 N 0 0 0 0 0 0 -2.1779 4.8098 0.7045 C 0 0 0 0 0 0 -3.0282 4.9367 1.8274 C 0 0 0 0 0 0 -4.1582 5.7720 1.7651 C 0 0 0 0 0 0 -4.4499 6.4976 0.5950 C 0 0 0 0 0 0 -3.5984 6.3986 -0.5327 C 0 0 0 0 0 0 -2.4671 5.5511 -0.4600 C 0 0 0 0 0 0 -3.8622 7.1516 -1.7747 N 0 3 0 0 0 0 -3.3474 6.7370 -2.8094 O 0 0 0 0 0 0 -4.5495 8.1648 -1.7239 O 0 5 0 0 0 0 -5.5604 7.2723 0.5813 F 0 0 0 0 0 0 0.7490 -1.1617 2.7043 H 0 0 0 0 0 0 -0.0306 -0.7753 4.2370 H 0 0 0 0 0 0 -0.7602 -0.2485 2.7229 H 0 0 0 0 0 0 1.9150 0.7495 3.8629 H 0 0 0 0 0 0 0.4345 1.6713 3.8745 H 0 0 0 0 0 0 3.3239 1.3931 -0.4464 H 0 0 0 0 0 0 -0.3489 4.1854 -0.0542 H 0 0 0 0 0 0 -2.8352 4.4080 2.7496 H 0 0 0 0 0 0 -4.8113 5.8590 2.6212 H 0 0 0 0 0 0 -1.8178 5.4728 -1.3209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC01002272 > 24.9716 > 0.000113804 > 1 > ZINC01002272-388 $$$$ ZINC01002275 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 3.5772 -0.9989 0.0353 C 0 0 0 0 0 0 2.2888 -0.1981 -0.0786 C 0 0 0 0 0 0 2.2890 1.1301 0.3978 C 0 0 0 0 0 0 1.1229 1.9141 0.3501 C 0 0 0 0 0 0 -0.0759 1.3758 -0.1691 C 0 0 0 0 0 0 -0.0711 0.0549 -0.6603 C 0 0 0 0 0 0 1.0946 -0.7450 -0.6283 C 0 0 0 0 0 0 1.0150 -2.1200 -1.1660 N 0 3 0 0 0 0 -0.0471 -2.7196 -1.0308 O 0 0 0 0 0 0 1.9865 -2.5867 -1.7508 O 0 5 0 0 0 0 -1.2945 2.1043 -0.2626 N 0 0 0 0 0 0 -1.6688 3.2295 0.3737 C 0 0 0 0 0 0 -1.0014 3.7917 1.2385 O 0 0 0 0 0 0 -3.0113 3.7556 0.0505 C 0 0 0 0 0 0 -3.7933 4.6454 0.7462 C 0 0 0 0 0 0 -5.0323 4.9340 0.0993 C 0 0 0 0 0 0 -5.1603 4.2615 -1.0849 C 0 0 0 0 0 0 -3.7810 3.2661 -1.4472 S 0 0 0 0 0 0 -6.4699 4.2999 -2.1939 Cl 0 0 0 0 0 0 4.0382 -1.1217 -0.9453 H 0 0 0 0 0 0 4.3000 -0.5025 0.6835 H 0 0 0 0 0 0 3.3867 -1.9870 0.4557 H 0 0 0 0 0 0 3.1896 1.5621 0.8105 H 0 0 0 0 0 0 1.1753 2.9285 0.7176 H 0 0 0 0 0 0 -0.9760 -0.3678 -1.0725 H 0 0 0 0 0 0 -1.9965 1.7111 -0.8686 H 0 0 0 0 0 0 -3.5094 5.0903 1.6894 H 0 0 0 0 0 0 -5.7669 5.6100 0.5119 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01002275 > 16.4053 > 0.000185707 > 1 > ZINC01002275-389 $$$$ ZINC01002309 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.8931 0.7856 -0.7630 C 0 0 0 0 0 0 2.3751 2.0373 -0.2408 N 0 0 0 0 0 0 1.0684 2.4320 0.0081 C 0 0 0 0 0 0 1.1304 3.7028 0.5149 C 0 0 0 0 0 0 2.5121 4.0293 0.5297 C 0 0 0 0 0 0 3.2515 3.0268 0.0717 N 0 0 0 0 0 0 -0.1531 4.7380 1.0440 Cl 0 0 0 0 0 0 -0.1506 1.5984 -0.1919 C 0 0 0 0 0 0 -0.0557 0.3818 -0.3485 O 0 0 0 0 0 0 -1.3218 2.2595 -0.2363 N 0 0 0 0 0 0 -2.6415 1.7582 -0.4043 C 0 0 0 0 0 0 -2.9370 0.5199 -1.0204 C 0 0 0 0 0 0 -4.2734 0.1059 -1.1664 C 0 0 0 0 0 0 -5.3292 0.9167 -0.7096 C 0 0 0 0 0 0 -5.0527 2.1633 -0.0966 C 0 0 0 0 0 0 -3.7045 2.5718 0.0399 C 0 0 0 0 0 0 -6.1305 3.0440 0.3945 N 0 3 0 0 0 0 -5.8716 4.2373 0.5250 O 0 0 0 0 0 0 -7.2187 2.5560 0.6758 O 0 5 0 0 0 0 -6.5982 0.4812 -0.8930 F 0 0 0 0 0 0 2.4091 0.5514 -1.7113 H 0 0 0 0 0 0 3.9697 0.8529 -0.9256 H 0 0 0 0 0 0 2.6941 -0.0184 -0.0539 H 0 0 0 0 0 0 2.9943 4.9403 0.8541 H 0 0 0 0 0 0 -1.2399 3.2455 -0.0255 H 0 0 0 0 0 0 -2.1594 -0.1275 -1.3987 H 0 0 0 0 0 0 -4.4956 -0.8397 -1.6390 H 0 0 0 0 0 0 -3.4931 3.5237 0.5064 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC01002309 > 25.7198 > 0.000246222 > 1 > ZINC01002309-390 $$$$ ZINC01013213 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.8684 -3.4890 3.2475 C 0 0 0 0 0 0 0.9557 -4.1921 4.4649 C 0 0 0 0 0 0 0.4011 -3.6455 5.6363 C 0 0 0 0 0 0 -0.2447 -2.3971 5.5898 C 0 0 0 0 0 0 -0.3334 -1.6914 4.3740 C 0 0 0 0 0 0 0.2338 -2.2289 3.1923 C 0 0 0 0 0 0 0.1667 -1.5864 1.9263 N 0 0 0 0 0 0 -0.0221 -0.2860 1.6463 C 0 0 0 0 0 0 -0.1514 0.5972 2.4940 O 0 0 0 0 0 0 -0.0515 0.0707 0.1568 C 0 0 0 0 0 0 -0.0941 1.5265 -0.0331 N 0 0 0 0 0 0 -1.2435 2.2054 -0.2164 C 0 0 0 0 0 0 -2.3617 1.6930 -0.2281 O 0 0 0 0 0 0 -1.0692 3.7096 -0.4441 C 0 0 0 0 0 0 0.7073 3.9589 -0.4946 S 0 0 0 0 0 0 1.0080 2.2676 -0.1993 C 0 0 0 0 0 0 2.1533 1.8184 -0.1738 O 0 0 0 0 0 0 0.5260 -4.6564 7.3791 Br 0 0 0 0 0 0 1.3023 -3.9260 2.3601 H 0 0 0 0 0 0 1.4480 -5.1524 4.5049 H 0 0 0 0 0 0 -0.6752 -1.9815 6.4887 H 0 0 0 0 0 0 -0.8483 -0.7421 4.3714 H 0 0 0 0 0 0 0.3367 -2.1759 1.1278 H 0 0 0 0 0 0 -0.9191 -0.4067 -0.3019 H 0 0 0 0 0 0 0.8247 -0.3563 -0.3341 H 0 0 0 0 0 0 -1.5155 4.2698 0.3770 H 0 0 0 0 0 0 -1.5326 4.0125 -1.3824 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 M END > ZINC01013213 > -42.329 > 8.34611e-05 > 1 > ZINC01013213-391 $$$$ ZINC01018324 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.1457 1.5722 0.0697 C 0 0 0 0 0 0 -0.0644 0.0559 0.0305 C 0 0 0 0 0 0 -0.0225 -0.6636 1.2443 C 0 0 0 0 0 0 0.0543 -2.0694 1.2366 C 0 0 0 0 0 0 0.0911 -2.7646 0.0149 C 0 0 0 0 0 0 0.0487 -2.0545 -1.1986 C 0 0 0 0 0 0 -0.0344 -0.6464 -1.2002 C 0 0 0 0 0 0 -0.0610 0.0822 -2.5301 C 0 0 0 0 0 0 1.2509 0.5733 -2.9040 N 0 0 0 0 0 0 1.5314 1.2944 -4.0010 C 0 0 0 0 0 0 2.8492 1.7305 -4.2808 C 0 0 0 0 0 0 2.9960 2.4844 -5.4745 C 0 0 0 0 0 0 4.3354 2.7926 -5.5381 N 0 0 0 0 0 0 4.7354 3.3290 -6.2924 H 0 0 0 0 0 0 4.9095 2.2308 -4.4210 C 0 0 0 0 0 0 4.0773 1.5916 -3.6405 N 0 0 0 0 0 0 2.0157 2.8209 -6.3540 N 0 0 0 0 0 0 0.8312 2.3426 -5.9592 C 0 0 0 0 0 0 0.5436 1.6232 -4.8684 N 0 0 0 0 0 0 0.2088 -4.7800 0.0026 Br 0 0 0 0 0 0 0.6614 2.0187 -0.5115 H 0 0 0 0 0 0 -1.0963 1.9128 -0.3413 H 0 0 0 0 0 0 -0.0680 1.9500 1.0895 H 0 0 0 0 0 0 -0.0490 -0.1421 2.1902 H 0 0 0 0 0 0 0.0866 -2.6179 2.1662 H 0 0 0 0 0 0 0.0819 -2.5996 -2.1305 H 0 0 0 0 0 0 -0.4240 -0.5878 -3.3110 H 0 0 0 0 0 0 -0.7667 0.9128 -2.4899 H 0 0 0 0 0 0 1.9935 0.3257 -2.2657 H 0 0 0 0 0 0 5.9662 2.3085 -4.1999 H 0 0 0 0 0 0 -0.0060 2.5661 -6.6068 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 M END > ZINC01018324 > -16.7669 > 8.46651e-05 > 1 > ZINC01018324-392 $$$$ ZINC01028322 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -1.3877 -1.8579 -0.9743 C 0 0 0 0 0 0 -2.5482 -2.6555 -0.9918 C 0 0 0 0 0 0 -3.5795 -2.4218 -0.0647 C 0 0 0 0 0 0 -3.4505 -1.3903 0.8825 C 0 0 0 0 0 0 -2.2910 -0.5915 0.9042 C 0 0 0 0 0 0 -1.2460 -0.8156 -0.0256 C 0 0 0 0 0 0 -0.0665 -0.0038 -0.0065 N 0 0 0 0 0 0 1.1901 -0.4849 -0.0207 C 0 0 0 0 0 0 1.5254 -1.6682 -0.0871 O 0 0 0 0 0 0 2.2169 0.6399 0.0098 C 0 0 2 0 0 0 2.8623 0.5951 -0.8675 H 0 0 0 0 0 0 3.0025 0.7361 1.3345 C 0 0 1 0 0 0 3.4142 -0.1940 1.7291 H 0 0 0 0 0 0 3.9789 1.8851 1.2350 C 0 0 0 0 0 0 3.2408 2.9921 1.2681 C 0 0 0 0 0 0 1.8052 2.5319 1.4160 C 0 0 1 0 0 0 1.3519 1.9040 0.0723 C 0 0 2 0 0 0 1.5002 2.5709 -0.7769 H 0 0 0 0 0 0 -0.0658 1.3398 0.0663 C 0 0 0 0 0 0 -1.0541 2.0760 0.0859 O 0 0 0 0 0 0 1.9734 1.3135 2.1372 O 0 0 0 0 0 0 0.8384 3.5277 2.0984 C 0 0 0 0 0 0 1.4875 4.2596 3.1209 O 0 0 0 0 0 0 -5.2429 -3.5654 -0.0936 Br 0 0 0 0 0 0 -0.6072 -2.0594 -1.6944 H 0 0 0 0 0 0 -2.6495 -3.4506 -1.7156 H 0 0 0 0 0 0 -4.2445 -1.2138 1.5928 H 0 0 0 0 0 0 -2.2147 0.1947 1.6420 H 0 0 0 0 0 0 5.0516 1.7918 1.1476 H 0 0 0 0 0 0 3.5625 4.0231 1.2370 H 0 0 0 0 0 0 0.4578 4.2406 1.3655 H 0 0 0 0 0 0 -0.0243 3.0047 2.5138 H 0 0 0 0 0 0 0.8363 4.7204 3.6278 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC01028322 > 10_S_8_12_17_11 > 12_R_21_10_14_13 > 16_S_21_22_17_15 > 17_R_19_16_10_18 > 54.9782 > 0.000103598 > 1 > 10_S_8_12_17_11 > 12_R_21_10_14_13 > 16_S_21_22_17_15 > 17_R_19_16_10_18 > 10_S_8_12_17_11 > 12_R_21_10_14_13 > 16_S_21_22_17_15 > 17_R_19_16_10_18 > ZINC01028322-393 $$$$ ZINC01032252 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 5.0391 -4.1892 -0.2805 C 0 0 0 0 0 0 3.9677 -3.2889 -0.1226 C 0 0 0 0 0 0 4.0928 -2.1628 0.7278 C 0 0 0 0 0 0 5.3155 -1.9601 1.4143 C 0 0 0 0 0 0 6.3854 -2.8610 1.2546 C 0 0 0 0 0 0 6.2481 -3.9756 0.4079 C 0 0 0 0 0 0 8.1175 -2.5544 2.2455 Br 0 0 0 0 0 0 3.0046 -1.2450 0.8892 N 0 0 0 0 0 0 1.7259 -1.6051 1.1167 C 0 0 0 0 0 0 1.2960 -2.7518 1.2451 O 0 0 0 0 0 0 0.8163 -0.3853 1.2438 C 0 0 2 0 0 0 0.3668 -0.3332 2.2354 H 0 0 0 0 0 0 -0.2268 -0.1623 0.1217 C 0 0 2 0 0 0 -1.2163 -0.5861 0.2964 H 0 0 0 0 0 0 0.3479 -0.4106 -1.2564 C 0 0 0 0 0 0 1.2099 0.5770 -1.4748 C 0 0 0 0 0 0 1.1547 1.4625 -0.2438 C 0 0 2 0 0 0 1.7756 0.7785 1.0002 C 0 0 2 0 0 0 1.8125 1.4471 1.8604 H 0 0 0 0 0 0 3.1187 0.0928 0.7895 C 0 0 0 0 0 0 4.1481 0.7346 0.5770 O 0 0 0 0 0 0 -0.1928 1.2662 0.1831 O 0 0 0 0 0 0 1.5503 2.9381 -0.4527 C 0 0 0 0 0 0 1.0852 3.4242 -1.6978 O 0 0 0 0 0 0 4.9324 -5.0461 -0.9297 H 0 0 0 0 0 0 3.0482 -3.4747 -0.6607 H 0 0 0 0 0 0 5.4503 -1.1112 2.0689 H 0 0 0 0 0 0 7.0718 -4.6642 0.2898 H 0 0 0 0 0 0 0.0938 -1.2396 -1.9016 H 0 0 0 0 0 0 1.8167 0.7674 -2.3488 H 0 0 0 0 0 0 1.1606 3.5549 0.3580 H 0 0 0 0 0 0 2.6369 3.0366 -0.4383 H 0 0 0 0 0 0 1.2515 4.3530 -1.7480 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 23 32 1 0 0 0 24 33 1 0 0 0 M END > ZINC01032252 > 11_S_9_13_18_12 > 13_S_22_11_15_14 > 17_R_22_23_18_16 > 18_R_20_17_11_19 > 63.3814 > 0.000107229 > 1 > 11_S_9_13_18_12 > 13_S_22_11_15_14 > 17_R_22_23_18_16 > 18_R_20_17_11_19 > 11_S_9_13_18_12 > 13_S_22_11_15_14 > 17_R_22_23_18_16 > 18_R_20_17_11_19 > ZINC01032252-394 $$$$ ZINC01052244 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.4402 -1.7239 -0.1153 C 0 0 0 0 0 0 -1.2508 -0.3284 0.0713 O 0 0 0 0 0 0 0.0378 0.1678 0.0374 C 0 0 0 0 0 0 1.1861 -0.6326 -0.1735 C 0 0 0 0 0 0 2.4667 -0.0491 -0.1964 C 0 0 0 0 0 0 2.6308 1.3417 -0.0115 C 0 0 0 0 0 0 1.4840 2.1397 0.1991 C 0 0 0 0 0 0 0.1926 1.5590 0.2262 C 0 0 0 0 0 0 -1.0123 2.2834 0.4301 N 0 0 0 0 0 0 -1.2262 3.5901 0.6577 C 0 0 0 0 0 0 -0.3371 4.4275 0.7854 O 0 0 0 0 0 0 -2.6345 4.0108 0.8166 C 0 0 0 0 0 0 -3.1451 5.1890 1.3046 C 0 0 0 0 0 0 -4.5714 5.2370 1.2867 C 0 0 0 0 0 0 -5.1160 4.0911 0.7753 C 0 0 0 0 0 0 -3.9141 2.9279 0.2993 S 0 0 0 0 0 0 -6.7750 3.7047 0.5626 Cl 0 0 0 0 0 0 3.9780 1.9481 -0.0391 N 0 3 0 0 0 0 4.9394 1.2070 -0.2193 O 0 0 0 0 0 0 4.0766 3.1602 0.1179 O 0 5 0 0 0 0 -1.0838 -2.0479 -1.0941 H 0 0 0 0 0 0 -0.9396 -2.3023 0.6624 H 0 0 0 0 0 0 -2.5045 -1.9529 -0.0611 H 0 0 0 0 0 0 1.1145 -1.6992 -0.3213 H 0 0 0 0 0 0 3.3312 -0.6771 -0.3590 H 0 0 0 0 0 0 1.6229 3.2007 0.3369 H 0 0 0 0 0 0 -1.8378 1.7038 0.3885 H 0 0 0 0 0 0 -2.5377 6.0058 1.6678 H 0 0 0 0 0 0 -5.1347 6.0891 1.6378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC01052244 > 0.565563 > 7.53265e-05 > 1 > ZINC01052244-395 $$$$ ZINC01053565 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 3.2004 3.3114 -0.0554 C 0 0 0 0 0 0 3.4037 1.8032 0.0957 C 0 0 0 0 0 0 2.2864 0.9278 0.0132 C 0 0 0 0 0 0 2.4825 -0.4697 0.1154 C 0 0 0 0 0 0 3.7715 -1.0008 0.2780 C 0 0 0 0 0 0 4.8755 -0.1379 0.3679 C 0 0 0 0 0 0 4.7081 1.2620 0.2962 C 0 0 0 0 0 0 5.9067 2.1109 0.4423 N 0 3 0 0 0 0 6.9296 1.7523 -0.1315 O 0 0 0 0 0 0 5.8345 3.1074 1.1546 O 0 5 0 0 0 0 0.9834 1.4879 -0.1126 N 0 0 0 0 0 0 -0.1263 0.9490 -0.6493 C 0 0 0 0 0 0 -0.1660 -0.1525 -1.1923 O 0 0 0 0 0 0 -1.3424 1.7889 -0.6397 C 0 0 0 0 0 0 -2.5098 1.6435 -1.3527 C 0 0 0 0 0 0 -3.4806 2.6496 -1.0630 C 0 0 0 0 0 0 -3.0175 3.5282 -0.1249 C 0 0 0 0 0 0 -1.4142 3.1734 0.4377 S 0 0 0 0 0 0 -4.0691 5.1039 0.5723 Br 0 0 0 0 0 0 3.0822 3.7768 0.9237 H 0 0 0 0 0 0 4.0495 3.7789 -0.5543 H 0 0 0 0 0 0 2.3326 3.5606 -0.6649 H 0 0 0 0 0 0 1.6498 -1.1571 0.0761 H 0 0 0 0 0 0 3.9098 -2.0704 0.3458 H 0 0 0 0 0 0 5.8648 -0.5504 0.5077 H 0 0 0 0 0 0 0.8875 2.4404 0.1990 H 0 0 0 0 0 0 -2.6873 0.8496 -2.0644 H 0 0 0 0 0 0 -4.4518 2.6907 -1.5340 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01053565 > 16.4863 > 0.000150849 > 1 > ZINC01053565-396 $$$$ ZINC01054589 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.1154 1.6167 -0.0260 C 0 0 0 0 0 0 -0.0339 0.1093 0.1278 C 0 0 0 0 0 0 -0.5486 -0.3408 1.1476 O 0 0 0 0 0 0 0.4100 -0.6298 -0.9031 N 0 0 0 0 0 0 0.4181 -2.0434 -1.0648 C 0 0 0 0 0 0 0.2876 -2.9592 0.0060 C 0 0 0 0 0 0 0.3196 -4.3441 -0.2397 C 0 0 0 0 0 0 0.4937 -4.8288 -1.5490 C 0 0 0 0 0 0 0.6483 -3.9324 -2.6265 C 0 0 0 0 0 0 0.6013 -2.5393 -2.3737 C 0 0 0 0 0 0 0.8099 -4.4955 -3.9229 N 0 0 0 0 0 0 1.2655 -3.9241 -5.0529 C 0 0 0 0 0 0 1.7044 -2.7782 -5.1230 O 0 0 0 0 0 0 1.3056 -4.7804 -6.2567 C 0 0 0 0 0 0 2.0144 -4.6148 -7.4239 C 0 0 0 0 0 0 1.7776 -5.6462 -8.3825 C 0 0 0 0 0 0 0.8809 -6.5629 -7.9112 C 0 0 0 0 0 0 0.2948 -6.2145 -6.3149 S 0 0 0 0 0 0 0.2641 -8.1830 -8.9455 Br 0 0 0 0 0 0 1.1616 1.8863 -0.1694 H 0 0 0 0 0 0 -0.4630 1.9739 -0.8779 H 0 0 0 0 0 0 -0.2467 2.1264 0.8675 H 0 0 0 0 0 0 0.7491 -0.1056 -1.6939 H 0 0 0 0 0 0 0.1661 -2.6238 1.0253 H 0 0 0 0 0 0 0.2128 -5.0353 0.5835 H 0 0 0 0 0 0 0.5166 -5.8965 -1.7120 H 0 0 0 0 0 0 0.6923 -1.8325 -3.1839 H 0 0 0 0 0 0 0.5775 -5.4720 -4.0045 H 0 0 0 0 0 0 2.6867 -3.7891 -7.6100 H 0 0 0 0 0 0 2.2536 -5.6769 -9.3516 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 M END > ZINC01054589 > -0.698162 > 0.000109308 > 1 > ZINC01054589-397 $$$$ ZINC01055551 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.0575 1.6117 -0.1301 C 0 0 0 0 0 0 0.1272 0.1082 0.0228 C 0 0 0 0 0 0 1.1605 -0.3200 0.5294 O 0 0 0 0 0 0 -0.8932 -0.6525 -0.4087 N 0 0 0 0 0 0 -1.0276 -2.0690 -0.4104 C 0 0 0 0 0 0 0.0615 -2.9636 -0.2848 C 0 0 0 0 0 0 -0.1578 -4.3531 -0.3099 C 0 0 0 0 0 0 -1.4588 -4.8634 -0.4722 C 0 0 0 0 0 0 -2.5544 -3.9884 -0.6217 C 0 0 0 0 0 0 -2.3281 -2.5906 -0.5818 C 0 0 0 0 0 0 -3.8410 -4.5768 -0.7715 N 0 0 0 0 0 0 -4.9855 -4.0292 -1.2197 C 0 0 0 0 0 0 -5.0818 -2.8858 -1.6604 O 0 0 0 0 0 0 -6.1721 -4.9096 -1.2480 C 0 0 0 0 0 0 -7.3497 -4.7695 -1.9413 C 0 0 0 0 0 0 -8.2800 -5.8230 -1.6928 C 0 0 0 0 0 0 -7.7899 -6.7394 -0.8035 C 0 0 0 0 0 0 -6.1918 -6.3457 -0.2418 S 0 0 0 0 0 0 -8.5506 -8.1602 -0.2125 Cl 0 0 0 0 0 0 0.8291 2.1401 0.2218 H 0 0 0 0 0 0 -0.2159 1.8747 -1.1759 H 0 0 0 0 0 0 -0.9109 1.9542 0.4549 H 0 0 0 0 0 0 -1.6972 -0.1451 -0.7423 H 0 0 0 0 0 0 1.0751 -2.6083 -0.1723 H 0 0 0 0 0 0 0.6794 -5.0280 -0.2069 H 0 0 0 0 0 0 -1.6016 -5.9342 -0.4900 H 0 0 0 0 0 0 -3.1524 -1.8998 -0.6691 H 0 0 0 0 0 0 -3.9025 -5.5540 -0.5358 H 0 0 0 0 0 0 -7.5631 -3.9479 -2.6103 H 0 0 0 0 0 0 -9.2528 -5.8700 -2.1599 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 M END > ZINC01055551 > -1.32419 > 8.69185e-05 > 1 > ZINC01055551-398 $$$$ ZINC01055584 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.5084 7.7615 0.1649 C 0 0 0 0 0 0 1.0102 7.8213 0.1793 C 0 0 0 0 0 0 1.6469 9.0761 0.1003 C 0 0 0 0 0 0 3.0506 9.1663 0.1107 C 0 0 0 0 0 0 3.8422 7.9977 0.1942 C 0 0 0 0 0 0 3.2002 6.7417 0.2746 C 0 0 0 0 0 0 1.7879 6.6420 0.2788 C 0 0 0 0 0 0 1.1050 5.3963 0.3354 N 0 0 0 0 0 0 1.5213 4.2056 0.7943 C 0 0 0 0 0 0 2.6307 3.9740 1.2694 O 0 0 0 0 0 0 0.5125 3.1337 0.7089 C 0 0 0 0 0 0 0.5894 1.8117 1.0665 C 0 0 0 0 0 0 -0.6758 1.2283 0.7716 C 0 0 0 0 0 0 -1.4158 2.2507 0.2588 C 0 0 0 0 0 0 -0.7283 3.4189 0.2065 O 0 0 0 0 0 0 -3.3286 2.0926 -0.3648 Br 0 0 0 0 0 0 5.3327 8.0549 0.1947 C 0 0 0 0 0 0 6.0557 7.0580 0.2266 O 0 0 0 0 0 0 5.8114 9.3123 0.1539 O 0 0 0 0 0 0 7.2129 9.5187 0.1524 C 0 0 0 0 0 0 -0.8801 7.2616 1.0600 H 0 0 0 0 0 0 -0.9456 8.7600 0.1377 H 0 0 0 0 0 0 -0.8615 7.2193 -0.7126 H 0 0 0 0 0 0 1.0620 9.9819 0.0305 H 0 0 0 0 0 0 3.5091 10.1429 0.0480 H 0 0 0 0 0 0 3.8148 5.8542 0.3244 H 0 0 0 0 0 0 0.1402 5.4070 0.0463 H 0 0 0 0 0 0 1.4622 1.3348 1.4900 H 0 0 0 0 0 0 -1.0004 0.2080 0.9137 H 0 0 0 0 0 0 7.6670 9.1057 1.0542 H 0 0 0 0 0 0 7.6740 9.0471 -0.7165 H 0 0 0 0 0 0 7.4319 10.5857 0.1180 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC01055584 > -4.82333 > 0.000129378 > 1 > ZINC01055584-399 $$$$ ZINC01055906 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.4400 -1.7240 -0.1201 C 0 0 0 0 0 0 -1.2488 -0.3290 0.0686 O 0 0 0 0 0 0 0.0405 0.1654 0.0365 C 0 0 0 0 0 0 1.1880 -0.6364 -0.1740 C 0 0 0 0 0 0 2.4693 -0.0546 -0.1949 C 0 0 0 0 0 0 2.6352 1.3358 -0.0081 C 0 0 0 0 0 0 1.4893 2.1351 0.2021 C 0 0 0 0 0 0 0.1970 1.5562 0.2268 C 0 0 0 0 0 0 -1.0073 2.2818 0.4302 N 0 0 0 0 0 0 -1.2203 3.5895 0.6528 C 0 0 0 0 0 0 -0.3307 4.4269 0.7766 O 0 0 0 0 0 0 -2.6280 4.0119 0.8120 C 0 0 0 0 0 0 -3.1349 5.1926 1.3031 C 0 0 0 0 0 0 -4.5615 5.2482 1.2865 C 0 0 0 0 0 0 -5.0954 4.1011 0.7711 C 0 0 0 0 0 0 -3.9086 2.9294 0.2902 S 0 0 0 0 0 0 -7.0749 3.7622 0.5663 Br 0 0 0 0 0 0 3.9832 1.9403 -0.0332 N 0 3 0 0 0 0 4.9438 1.1982 -0.2140 O 0 0 0 0 0 0 4.0833 3.1519 0.1262 O 0 5 0 0 0 0 -1.0829 -2.0472 -1.0989 H 0 0 0 0 0 0 -0.9410 -2.3042 0.6574 H 0 0 0 0 0 0 -2.5047 -1.9517 -0.0674 H 0 0 0 0 0 0 1.1150 -1.7027 -0.3229 H 0 0 0 0 0 0 3.3331 -0.6836 -0.3571 H 0 0 0 0 0 0 1.6295 3.1957 0.3416 H 0 0 0 0 0 0 -1.8327 1.7020 0.3905 H 0 0 0 0 0 0 -2.5236 6.0061 1.6677 H 0 0 0 0 0 0 -5.1265 6.0990 1.6381 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC01055906 > 1.14585 > 7.8833e-05 > 1 > ZINC01055906-400 $$$$ ZINC01056489 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 10.5264 6.0106 -0.5576 C 0 0 0 0 0 0 9.5063 5.0259 -0.0970 C 0 0 0 0 0 0 8.1538 5.0458 -0.3256 C 0 0 0 0 0 0 7.4657 3.9384 0.2549 C 0 0 0 0 0 0 8.3102 3.1061 0.9519 C 0 0 0 0 0 0 9.9634 3.6471 0.8669 S 0 0 0 0 0 0 5.9937 3.7410 0.1513 C 0 0 0 0 0 0 5.2199 4.6905 0.0540 O 0 0 0 0 0 0 5.6493 2.4463 0.0686 N 0 0 0 0 0 0 4.3639 1.8564 0.0098 C 0 0 0 0 0 0 3.2417 2.4998 0.3577 N 0 0 0 0 0 0 2.1477 1.6588 0.2052 C 0 0 0 0 0 0 0.7961 1.9763 0.4509 C 0 0 0 0 0 0 -0.2269 1.0220 0.2599 C 0 0 0 0 0 0 0.0781 -0.2860 -0.1832 C 0 0 0 0 0 0 1.4282 -0.6211 -0.4323 C 0 0 0 0 0 0 2.4432 0.3368 -0.2408 C 0 0 0 0 0 0 4.1817 0.1679 -0.4760 S 0 0 0 0 0 0 -0.9915 -1.2865 -0.3826 N 0 3 0 0 0 0 -2.1481 -0.9505 -0.1538 O 0 0 0 0 0 0 -0.6651 -2.4048 -0.7667 O 0 5 0 0 0 0 11.2941 5.5206 -1.1567 H 0 0 0 0 0 0 10.0730 6.7933 -1.1662 H 0 0 0 0 0 0 11.0143 6.4868 0.2931 H 0 0 0 0 0 0 7.6289 5.8066 -0.8869 H 0 0 0 0 0 0 8.0723 2.2276 1.5331 H 0 0 0 0 0 0 6.4302 1.8161 0.0023 H 0 0 0 0 0 0 0.5556 2.9734 0.7888 H 0 0 0 0 0 0 -1.2542 1.2974 0.4556 H 0 0 0 0 0 0 1.6813 -1.6153 -0.7714 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC01056489 > 0.356181 > 0.000157022 > 1 > ZINC01056489-401 $$$$ ZINC01064066 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 5.7043 5.8520 -1.8340 C 0 0 0 0 0 0 4.9748 6.1770 -0.5709 C 0 0 0 0 0 0 5.4343 6.5653 0.6536 C 0 0 0 0 0 0 4.2802 6.7179 1.4768 C 0 0 0 0 0 0 3.1686 6.4352 0.7951 N 0 0 0 0 0 0 3.5944 6.1186 -0.4543 N 0 0 0 0 0 0 2.6096 5.7537 -1.4623 C 0 0 0 0 0 0 2.3907 4.2413 -1.5027 C 0 0 0 0 0 0 2.7111 3.6158 -2.5109 O 0 0 0 0 0 0 1.8705 3.6976 -0.3880 N 0 0 0 0 0 0 1.5582 2.3421 -0.1000 C 0 0 0 0 0 0 1.4074 1.3412 -1.0913 C 0 0 0 0 0 0 1.0823 0.0209 -0.7231 C 0 0 0 0 0 0 0.8986 -0.3108 0.6312 C 0 0 0 0 0 0 1.0362 0.6797 1.6200 C 0 0 0 0 0 0 1.3610 2.0009 1.2558 C 0 0 0 0 0 0 0.5858 -1.5794 0.9824 F 0 0 0 0 0 0 4.2937 7.1174 2.9008 N 0 3 0 0 0 0 5.3474 7.4903 3.4029 O 0 0 0 0 0 0 3.2337 7.0564 3.5182 O 0 5 0 0 0 0 7.3829 6.8287 1.1334 Br 0 0 0 0 0 0 5.4258 4.8644 -2.2034 H 0 0 0 0 0 0 5.4798 6.5817 -2.6119 H 0 0 0 0 0 0 6.7828 5.8544 -1.6751 H 0 0 0 0 0 0 2.9457 6.1059 -2.4381 H 0 0 0 0 0 0 1.6655 6.2585 -1.2527 H 0 0 0 0 0 0 1.7490 4.3517 0.3733 H 0 0 0 0 0 0 1.5286 1.5601 -2.1414 H 0 0 0 0 0 0 0.9706 -0.7408 -1.4803 H 0 0 0 0 0 0 0.8907 0.4207 2.6583 H 0 0 0 0 0 0 1.4616 2.7465 2.0312 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC01064066 > 34.4489 > 6.52617e-05 > 1 > ZINC01064066-402 $$$$ ZINC01067142 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.4543 13.1006 -0.2212 C 0 0 0 0 0 0 1.8616 11.7446 -0.2694 O 0 0 0 0 0 0 0.9484 10.7770 -0.0654 C 0 0 0 0 0 0 -0.2405 11.0072 0.1601 O 0 0 0 0 0 0 1.5259 9.4038 -0.1437 C 0 0 0 0 0 0 2.8909 9.1847 -0.4470 C 0 0 0 0 0 0 3.4013 7.8755 -0.5242 C 0 0 0 0 0 0 2.5571 6.7741 -0.2949 C 0 0 0 0 0 0 1.1973 6.9701 0.0231 C 0 0 0 0 0 0 0.6869 8.2893 0.0870 C 0 0 0 0 0 0 0.4044 5.8087 0.2255 N 0 0 0 0 0 0 -0.7775 5.6750 0.8487 C 0 0 0 0 0 0 -1.4027 6.5846 1.3890 O 0 0 0 0 0 0 -1.3067 4.2988 0.8688 C 0 0 0 0 0 0 -2.4668 3.8023 1.4064 C 0 0 0 0 0 0 -2.4810 2.4032 1.1414 C 0 0 0 0 0 0 -1.3230 2.1690 0.4631 C 0 0 0 0 0 0 -0.5873 3.2941 0.2806 O 0 0 0 0 0 0 -0.7261 0.3638 -0.2132 Br 0 0 0 0 0 0 1.0409 13.3473 0.7577 H 0 0 0 0 0 0 2.3082 13.7524 -0.4049 H 0 0 0 0 0 0 0.6981 13.3063 -0.9799 H 0 0 0 0 0 0 3.5587 10.0149 -0.6282 H 0 0 0 0 0 0 4.4435 7.7166 -0.7606 H 0 0 0 0 0 0 2.9688 5.7772 -0.3588 H 0 0 0 0 0 0 -0.3563 8.4677 0.3060 H 0 0 0 0 0 0 0.7931 4.9372 -0.0991 H 0 0 0 0 0 0 -3.2093 4.3907 1.9270 H 0 0 0 0 0 0 -3.2292 1.6712 1.4077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 M END > ZINC01067142 > -0.731607 > 8.23137e-05 > 1 > ZINC01067142-403 $$$$ ZINC01067945 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 8.4647 1.6885 0.0999 C 0 0 0 0 0 0 7.9465 0.5803 0.7084 C 0 0 0 0 0 0 7.0700 -0.0077 -0.1820 N 0 0 0 0 0 0 6.9911 0.6837 -1.3433 N 0 0 0 0 0 0 7.8338 1.7014 -1.1779 C 0 0 0 0 0 0 8.0913 2.7486 -2.1894 N 0 3 0 0 0 0 7.4553 2.7094 -3.2383 O 0 0 0 0 0 0 8.9245 3.6093 -1.9205 O 0 5 0 0 0 0 6.2710 -1.2102 -0.0013 C 0 0 0 0 0 0 4.8427 -0.8877 0.4446 C 0 0 0 0 0 0 4.4037 -1.3940 1.4746 O 0 0 0 0 0 0 4.1582 -0.0432 -0.3472 N 0 0 0 0 0 0 2.8333 0.4574 -0.2114 C 0 0 0 0 0 0 2.4975 1.6100 -0.9544 C 0 0 0 0 0 0 1.2017 2.1574 -0.8804 C 0 0 0 0 0 0 0.2256 1.5518 -0.0687 C 0 0 0 0 0 0 0.5448 0.3954 0.6664 C 0 0 0 0 0 0 1.8405 -0.1531 0.5949 C 0 0 0 0 0 0 -0.6561 -0.3539 1.6521 Cl 0 0 0 0 0 0 0.8124 3.5715 -1.7878 Cl 0 0 0 0 0 0 9.1825 2.3929 0.4936 H 0 0 0 0 0 0 8.1263 0.1642 1.6904 H 0 0 0 0 0 0 6.7522 -1.8474 0.7417 H 0 0 0 0 0 0 6.2459 -1.7718 -0.9359 H 0 0 0 0 0 0 4.7135 0.3410 -1.1027 H 0 0 0 0 0 0 3.2316 2.0907 -1.5851 H 0 0 0 0 0 0 -0.7683 1.9708 -0.0126 H 0 0 0 0 0 0 2.0445 -1.0479 1.1639 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 28 1 0 0 0 M CHG 2 6 1 8 -1 M END > ZINC01067945 > 33.6765 > 0.000114625 > 1 > ZINC01067945-404 $$$$ ZINC01067996 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.2605 0.9011 2.1458 C 0 0 0 0 0 0 0.7640 1.7064 0.9543 C 0 0 0 0 0 0 -0.2275 2.6907 1.1540 C 0 0 0 0 0 0 -0.7063 3.4500 0.0713 C 0 0 0 0 0 0 -0.1937 3.2326 -1.2190 C 0 0 0 0 0 0 0.7957 2.2538 -1.4293 C 0 0 0 0 0 0 1.2764 1.4768 -0.3473 C 0 0 0 0 0 0 2.2839 0.4872 -0.4947 N 0 0 0 0 0 0 2.7077 -0.1720 -1.5866 C 0 0 0 0 0 0 2.2915 0.0113 -2.7287 O 0 0 0 0 0 0 3.7943 -1.2230 -1.3401 C 0 0 0 0 0 0 3.4150 -2.1699 -0.3004 N 0 0 0 0 0 0 2.9165 -3.4494 -0.4475 C 0 0 0 0 0 0 2.6968 -3.9499 0.8051 C 0 0 0 0 0 0 3.0894 -2.8870 1.6690 C 0 0 0 0 0 0 3.5255 -1.8201 1.0036 N 0 0 0 0 0 0 2.9920 -2.9696 3.1416 N 0 3 0 0 0 0 3.2414 -1.9603 3.7944 O 0 0 0 0 0 0 2.6493 -4.0412 3.6326 O 0 5 0 0 0 0 -2.1249 4.8545 0.3725 Br 0 0 0 0 0 0 2.3302 1.0524 2.2953 H 0 0 0 0 0 0 0.7527 1.1930 3.0654 H 0 0 0 0 0 0 1.0804 -0.1631 1.9908 H 0 0 0 0 0 0 -0.6301 2.8735 2.1393 H 0 0 0 0 0 0 -0.5587 3.8205 -2.0480 H 0 0 0 0 0 0 1.1759 2.1225 -2.4311 H 0 0 0 0 0 0 2.6895 0.1395 0.3653 H 0 0 0 0 0 0 3.9919 -1.7688 -2.2635 H 0 0 0 0 0 0 4.7234 -0.7282 -1.0551 H 0 0 0 0 0 0 2.7578 -3.8906 -1.4221 H 0 0 0 0 0 0 2.3070 -4.9192 1.0785 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC01067996 > 26.8169 > 0.000115444 > 1 > ZINC01067996-405 $$$$ ZINC01070609 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.2531 0.9047 2.1442 C 0 0 0 0 0 0 0.7550 1.7051 0.9503 C 0 0 0 0 0 0 -0.2415 2.6847 1.1466 C 0 0 0 0 0 0 -0.7222 3.4397 0.0615 C 0 0 0 0 0 0 -0.2058 3.2219 -1.2277 C 0 0 0 0 0 0 0.7888 2.2476 -1.4340 C 0 0 0 0 0 0 1.2714 1.4754 -0.3497 C 0 0 0 0 0 0 2.2842 0.4904 -0.4926 N 0 0 0 0 0 0 2.7177 -0.1659 -1.5824 C 0 0 0 0 0 0 2.3090 0.0160 -2.7274 O 0 0 0 0 0 0 3.8066 -1.2127 -1.3290 C 0 0 0 0 0 0 3.4218 -2.1626 -0.2941 N 0 0 0 0 0 0 2.9156 -3.4382 -0.4477 C 0 0 0 0 0 0 2.6917 -3.9431 0.8024 C 0 0 0 0 0 0 3.0896 -2.8864 1.6716 C 0 0 0 0 0 0 3.5327 -1.8191 1.0115 N 0 0 0 0 0 0 2.9906 -2.9756 3.1437 N 0 3 0 0 0 0 3.2483 -1.9720 3.8020 O 0 0 0 0 0 0 2.6389 -4.0469 3.6290 O 0 5 0 0 0 0 -2.2335 4.9211 0.3744 I 0 0 0 0 0 0 2.3215 1.0627 2.2959 H 0 0 0 0 0 0 0.7412 1.1954 3.0619 H 0 0 0 0 0 0 1.0794 -0.1607 1.9904 H 0 0 0 0 0 0 -0.6457 2.8657 2.1317 H 0 0 0 0 0 0 -0.5707 3.8052 -2.0600 H 0 0 0 0 0 0 1.1716 2.1160 -2.4347 H 0 0 0 0 0 0 2.6864 0.1454 0.3699 H 0 0 0 0 0 0 4.0139 -1.7563 -2.2515 H 0 0 0 0 0 0 4.7313 -0.7147 -1.0354 H 0 0 0 0 0 0 2.7550 -3.8737 -1.4245 H 0 0 0 0 0 0 2.2956 -4.9112 1.0709 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC01070609 > 27.2481 > 0.000134261 > 1 > ZINC01070609-406 $$$$ ZINC01074871 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.8205 4.0771 0.2335 C 0 0 0 0 0 0 2.4094 3.6265 0.3830 C 0 0 0 0 0 0 1.5953 2.8369 -0.3779 C 0 0 0 0 0 0 0.3777 2.8273 0.3576 C 0 0 0 0 0 0 0.4449 3.5440 1.4623 N 0 0 0 0 0 0 1.7453 4.0610 1.4872 O 0 0 0 0 0 0 -0.8095 2.1534 0.0119 N 0 0 0 0 0 0 -1.0766 1.3842 -1.0535 C 0 0 0 0 0 0 -0.2787 1.1286 -1.9543 O 0 0 0 0 0 0 -2.4895 0.7999 -1.1167 C 0 0 0 0 0 0 -3.2383 1.2237 0.0225 O 0 0 0 0 0 0 -4.5415 0.7950 0.1405 C 0 0 0 0 0 0 -5.1947 -0.0436 -0.7978 C 0 0 0 0 0 0 -6.5336 -0.4320 -0.5934 C 0 0 0 0 0 0 -7.2329 0.0100 0.5445 C 0 0 0 0 0 0 -6.5923 0.8421 1.4802 C 0 0 0 0 0 0 -5.2541 1.2305 1.2763 C 0 0 0 0 0 0 -9.2655 -0.5822 0.8506 I 0 0 0 0 0 0 4.4218 3.7428 1.0788 H 0 0 0 0 0 0 4.2637 3.6777 -0.6784 H 0 0 0 0 0 0 3.8735 5.1648 0.1895 H 0 0 0 0 0 0 1.8315 2.3452 -1.3098 H 0 0 0 0 0 0 -1.5768 2.2617 0.6581 H 0 0 0 0 0 0 -2.9639 1.1400 -2.0386 H 0 0 0 0 0 0 -2.4134 -0.2881 -1.1455 H 0 0 0 0 0 0 -4.6947 -0.4046 -1.6834 H 0 0 0 0 0 0 -7.0273 -1.0709 -1.3108 H 0 0 0 0 0 0 -7.1282 1.1820 2.3542 H 0 0 0 0 0 0 -4.7696 1.8698 1.9998 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC01074871 > -20.2012 > 0.000120059 > 1 > ZINC01074871-407 $$$$ ZINC01075688 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 8.4925 0.0856 0.7428 C 0 0 0 0 0 0 8.0465 -1.6403 1.0796 S 0 0 0 0 0 0 6.4343 -1.9443 0.4228 C 0 0 0 0 0 0 5.9391 -3.2643 0.4374 C 0 0 0 0 0 0 4.6568 -3.5465 -0.0750 C 0 0 0 0 0 0 3.8723 -2.5007 -0.5987 C 0 0 0 0 0 0 4.3600 -1.1799 -0.6183 C 0 0 0 0 0 0 5.6436 -0.9000 -0.1065 C 0 0 0 0 0 0 2.2296 -2.8380 -1.2312 S 0 0 0 0 0 0 1.9905 -4.2879 -1.2669 O 0 0 0 0 0 0 1.9780 -1.9847 -2.4004 O 0 0 0 0 0 0 1.1871 -2.2115 -0.0089 N 0 0 0 0 0 0 1.1988 -2.4168 1.3197 C 0 0 0 0 0 0 0.6389 -1.4352 2.1650 C 0 0 0 0 0 0 0.6390 -1.6156 3.5620 C 0 0 0 0 0 0 1.1923 -2.7814 4.1223 C 0 0 0 0 0 0 1.7413 -3.7697 3.2853 C 0 0 0 0 0 0 1.7422 -3.5906 1.8885 C 0 0 0 0 0 0 1.1934 -3.0370 6.1243 Br 0 0 0 0 0 0 8.4595 0.2894 -0.3277 H 0 0 0 0 0 0 7.8143 0.7670 1.2564 H 0 0 0 0 0 0 9.5045 0.2829 1.0967 H 0 0 0 0 0 0 6.5461 -4.0618 0.8412 H 0 0 0 0 0 0 4.2732 -4.5564 -0.0697 H 0 0 0 0 0 0 3.7448 -0.3918 -1.0274 H 0 0 0 0 0 0 6.0026 0.1168 -0.1265 H 0 0 0 0 0 0 0.6070 -1.4621 -0.3486 H 0 0 0 0 0 0 0.2097 -0.5329 1.7541 H 0 0 0 0 0 0 0.2143 -0.8616 4.2080 H 0 0 0 0 0 0 2.1561 -4.6684 3.7173 H 0 0 0 0 0 0 2.1503 -4.3730 1.2662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC01075688 > -16.3505 > 0.0001063 > 1 > ZINC01075688-408 $$$$ ZINC01090921 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -0.1479 -0.2912 0.1259 C 0 0 0 0 0 0 -0.2166 1.0540 0.5303 C 0 0 0 0 0 0 0.9222 1.8805 0.4609 C 0 0 0 0 0 0 2.1571 1.3565 -0.0183 C 0 0 0 0 0 0 2.2069 0.0041 -0.4241 C 0 0 0 0 0 0 1.0651 -0.8144 -0.3523 C 0 0 0 0 0 0 1.1711 -2.7430 -0.9382 Br 0 0 0 0 0 0 3.4070 2.1361 -0.1283 C 0 0 0 0 0 0 3.5484 3.3177 0.3729 N 0 0 0 0 0 0 4.7265 4.0275 0.2566 N 0 0 0 0 0 0 4.7134 5.3536 0.0428 C 0 0 0 0 0 0 3.7142 6.0466 -0.1519 O 0 0 0 0 0 0 6.1252 5.9374 0.0586 C 0 0 2 0 0 0 6.2050 6.6881 0.8456 H 0 0 0 0 0 0 6.6544 6.4504 -1.3125 C 0 0 2 0 0 0 6.0067 7.1395 -1.8570 H 0 0 0 0 0 0 6.9813 5.1346 -2.0397 C 0 0 0 0 0 0 7.9314 4.6547 -0.9287 C 0 0 2 0 0 0 8.4448 3.7120 -1.1245 H 0 0 0 0 0 0 7.0082 4.6958 0.3238 C 0 0 2 0 0 0 7.5703 4.7701 1.2554 H 0 0 0 0 0 0 5.9859 3.5645 0.4263 C 0 0 0 0 0 0 6.3223 2.3987 0.6396 O 0 0 0 0 0 0 8.8311 5.8724 -0.8475 C 0 0 0 0 0 0 8.0679 6.9456 -1.0768 C 0 0 0 0 0 0 0.7762 3.1790 0.8577 O 0 0 0 0 0 0 -1.0236 -0.9210 0.1801 H 0 0 0 0 0 0 -1.1503 1.4580 0.8945 H 0 0 0 0 0 0 3.1276 -0.4250 -0.7920 H 0 0 0 0 0 0 4.2362 1.6710 -0.6640 H 0 0 0 0 0 0 6.1244 4.4860 -2.2272 H 0 0 0 0 0 0 7.4905 5.2932 -2.9936 H 0 0 0 0 0 0 9.8865 5.8466 -0.6147 H 0 0 0 0 0 0 8.3656 7.9848 -1.0716 H 0 0 0 0 0 0 1.5836 3.6748 0.7720 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 22 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 24 25 2 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 26 35 1 0 0 0 M END > ZINC01090921 > 13_R_11_20_15_14 > 15_R_13_25_17_16 > 18_S_20_24_17_19 > 20_S_22_13_18_21 > 83.4545 > 0.000116723 > 1 > 13_R_11_20_15_14 > 15_R_13_25_17_16 > 18_S_20_24_17_19 > 20_S_22_13_18_21 > 13_R_11_20_15_14 > 15_R_13_25_17_16 > 18_S_20_24_17_19 > 20_S_22_13_18_21 > ZINC01090921-409 $$$$ ZINC01091559 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 0.3948 0.6457 -3.4220 C 0 0 0 0 0 0 0.6017 0.8235 -1.9119 C 0 0 2 0 0 0 0.4408 -0.4528 -1.1163 C 0 0 0 0 0 0 0.0460 -0.0795 0.0974 C 0 0 0 0 0 0 -0.0456 1.4303 0.0563 C 0 0 2 0 0 0 -0.3857 1.6571 -1.3103 O 0 0 0 0 0 0 1.3960 2.0001 0.0016 C 0 0 1 0 0 0 2.0285 1.6205 0.8041 H 0 0 0 0 0 0 1.8632 1.5643 -1.3955 C 0 0 2 0 0 0 2.7476 0.9273 -1.3750 H 0 0 0 0 0 0 2.1845 2.8950 -2.0739 C 0 0 0 0 0 0 2.6451 2.9512 -3.2152 O 0 0 0 0 0 0 1.9527 3.9374 -1.2565 N 0 0 0 0 0 0 1.4853 3.5208 -0.0672 C 0 0 0 0 0 0 1.1882 4.2317 0.8949 O 0 0 0 0 0 0 2.1460 5.3099 -1.6175 C 0 0 0 0 0 0 1.1241 6.2646 -1.3929 C 0 0 0 0 0 0 1.3152 7.6140 -1.7481 C 0 0 0 0 0 0 2.5282 8.0253 -2.3318 C 0 0 0 0 0 0 3.5504 7.0866 -2.5608 C 0 0 0 0 0 0 3.3615 5.7373 -2.2065 C 0 0 0 0 0 0 5.2922 7.6759 -3.3943 Br 0 0 0 0 0 0 -1.0335 2.0768 1.0555 C 0 0 0 0 0 0 -2.1842 1.2736 1.2385 O 0 0 0 0 0 0 -0.5494 0.1404 -3.6268 H 0 0 0 0 0 0 0.3660 1.6035 -3.9417 H 0 0 0 0 0 0 1.1953 0.0511 -3.8625 H 0 0 0 0 0 0 0.5996 -1.4531 -1.4926 H 0 0 0 0 0 0 -0.2046 -0.6950 0.9492 H 0 0 0 0 0 0 0.1844 5.9710 -0.9455 H 0 0 0 0 0 0 0.5300 8.3347 -1.5716 H 0 0 0 0 0 0 2.6787 9.0593 -2.6052 H 0 0 0 0 0 0 4.1616 5.0366 -2.3969 H 0 0 0 0 0 0 -0.5538 2.2015 2.0274 H 0 0 0 0 0 0 -1.3313 3.0699 0.7157 H 0 0 0 0 0 0 -2.8340 1.7731 1.7091 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 23 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 33 1 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 23 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC01091559 > 2_R_6_9_3_1 > 5_S_6_23_7_4 > 7_R_14_5_9_8 > 9_S_11_2_7_10 > 55.0306 > 5.9096e-05 > 1 > 2_R_6_9_3_1 > 5_S_6_23_7_4 > 7_R_14_5_9_8 > 9_S_11_2_7_10 > 2_R_6_9_3_1 > 5_S_6_23_7_4 > 7_R_14_5_9_8 > 9_S_11_2_7_10 > ZINC01091559-410 $$$$ ZINC01097917 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 7.5155 -2.8196 1.8155 C 0 0 0 0 0 0 6.3914 -1.7965 1.7758 C 0 0 0 0 0 0 6.1449 -1.0833 2.7480 O 0 0 0 0 0 0 5.7451 -1.7919 0.5914 O 0 0 0 0 0 0 4.7136 -0.9128 0.3699 C 0 0 0 0 0 0 4.9379 0.4793 0.2908 C 0 0 0 0 0 0 3.8674 1.3573 0.0309 C 0 0 0 0 0 0 2.5590 0.8591 -0.1529 C 0 0 0 0 0 0 2.3432 -0.5388 -0.1050 C 0 0 0 0 0 0 3.4151 -1.4163 0.1537 C 0 0 0 0 0 0 1.4328 1.8114 -0.4393 C 0 0 0 0 0 0 1.6388 2.8477 -1.0665 O 0 0 0 0 0 0 0.2573 1.4623 0.1050 N 0 0 0 0 0 0 -1.0126 2.0931 0.0328 C 0 0 0 0 0 0 -1.2911 3.2752 -0.6975 C 0 0 0 0 0 0 -2.5935 3.8129 -0.6983 C 0 0 0 0 0 0 -3.6220 3.1790 0.0233 C 0 0 0 0 0 0 -3.3511 2.0039 0.7472 C 0 0 0 0 0 0 -2.0515 1.4652 0.7494 C 0 0 0 0 0 0 -1.7911 0.3300 1.4428 F 0 0 0 0 0 0 -5.4858 3.9545 0.0168 Br 0 0 0 0 0 0 8.2397 -2.6141 1.0278 H 0 0 0 0 0 0 8.0267 -2.7818 2.7772 H 0 0 0 0 0 0 7.1162 -3.8232 1.6724 H 0 0 0 0 0 0 5.9322 0.8768 0.4342 H 0 0 0 0 0 0 4.0511 2.4215 -0.0258 H 0 0 0 0 0 0 1.3610 -0.9537 -0.2796 H 0 0 0 0 0 0 3.2422 -2.4823 0.1851 H 0 0 0 0 0 0 0.2770 0.6200 0.6601 H 0 0 0 0 0 0 -0.5307 3.7900 -1.2645 H 0 0 0 0 0 0 -2.8056 4.7149 -1.2541 H 0 0 0 0 0 0 -4.1395 1.5156 1.2998 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 M END > ZINC01097917 > -3.53502 > 0.000118688 > 1 > ZINC01097917-411 $$$$ ZINC01108223 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.5817 4.6374 0.2131 C 0 0 0 0 0 0 -1.2410 3.9536 0.0387 C 0 0 0 0 0 0 -0.0462 4.6948 0.2101 C 0 0 0 0 0 0 1.1804 4.0274 0.0405 C 0 0 0 0 0 0 1.2201 2.6767 -0.2731 C 0 0 0 0 0 0 0.0535 1.9190 -0.4489 C 0 0 0 0 0 0 -1.1879 2.5742 -0.2935 C 0 0 0 0 0 0 0.1552 -0.0433 -0.9131 Br 0 0 0 0 0 0 2.5471 2.2613 -0.3588 N 0 0 0 0 0 0 3.3732 3.2809 -0.1112 C 0 0 0 0 0 0 4.5976 3.2032 -0.0836 O 0 0 0 0 0 0 2.5805 4.5839 0.1729 C 0 0 1 0 0 0 2.8402 5.6948 -0.8734 C 0 0 0 0 0 0 4.2922 6.1918 -0.9805 C 0 0 0 0 0 0 4.9560 6.3346 0.0476 O 0 0 0 0 0 0 4.8649 6.5259 -2.2874 C 0 0 0 0 0 0 6.1525 6.9043 -2.5719 C 0 0 0 0 0 0 6.3657 7.1661 -3.9581 C 0 0 0 0 0 0 5.2349 6.9888 -4.7128 C 0 0 0 0 0 0 3.8798 6.4963 -3.7328 S 0 0 0 0 0 0 2.8226 5.0290 1.4939 O 0 0 0 0 0 0 -2.9266 5.0416 -0.7389 H 0 0 0 0 0 0 -3.3323 3.9373 0.5814 H 0 0 0 0 0 0 -2.5105 5.4575 0.9286 H 0 0 0 0 0 0 -0.0630 5.7427 0.4748 H 0 0 0 0 0 0 -2.0992 2.0094 -0.4244 H 0 0 0 0 0 0 2.8248 1.3093 -0.5390 H 0 0 0 0 0 0 2.5302 5.3041 -1.8402 H 0 0 0 0 0 0 2.2013 6.5526 -0.6683 H 0 0 0 0 0 0 6.9375 6.9968 -1.8340 H 0 0 0 0 0 0 7.3281 7.4711 -4.3444 H 0 0 0 0 0 0 5.1142 7.1174 -5.7796 H 0 0 0 0 0 0 3.7566 5.2055 1.5462 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC01108223 > 12_R_21_10_4_13 > 6.67984 > 6.16603e-05 > 1 > 12_R_21_10_4_13 > 12_R_21_10_4_13 > ZINC01108223-412 $$$$ ZINC01109714 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.2393 -7.4170 0.3464 C 0 0 0 0 0 0 -1.1557 -6.3015 0.2474 N 0 0 0 0 0 0 -0.9075 -4.9503 0.3958 C 0 0 0 0 0 0 0.2121 -4.1493 0.6791 C 0 0 0 0 0 0 0.0440 -2.7520 0.7500 C 0 0 0 0 0 0 -1.2315 -2.1716 0.5298 C 0 0 0 0 0 0 -2.3441 -3.0037 0.2628 C 0 0 0 0 0 0 -2.1928 -4.4042 0.1855 C 0 0 0 0 0 0 -3.1014 -5.4162 -0.0707 N 0 0 0 0 0 0 -2.4659 -6.5481 -0.0306 N 0 0 0 0 0 0 -1.4298 -0.6875 0.6173 C 0 0 0 0 0 0 -2.4801 -0.2246 1.0562 O 0 0 0 0 0 0 -0.4216 0.0383 0.1050 N 0 0 0 0 0 0 -0.2662 1.4496 0.0424 C 0 0 0 0 0 0 0.6999 1.9555 -0.8545 C 0 0 0 0 0 0 0.9220 3.3424 -0.9584 C 0 0 0 0 0 0 0.1850 4.2363 -0.1604 C 0 0 0 0 0 0 -0.7722 3.7421 0.7442 C 0 0 0 0 0 0 -0.9966 2.3557 0.8503 C 0 0 0 0 0 0 0.5243 6.3425 -0.3188 I 0 0 0 0 0 0 -0.1495 -7.9043 -0.6247 H 0 0 0 0 0 0 0.7438 -7.0697 0.6631 H 0 0 0 0 0 0 -0.6125 -8.1363 1.0759 H 0 0 0 0 0 0 1.1802 -4.5973 0.8479 H 0 0 0 0 0 0 0.8972 -2.1340 0.9916 H 0 0 0 0 0 0 -3.3227 -2.5696 0.1131 H 0 0 0 0 0 0 0.3003 -0.5095 -0.3325 H 0 0 0 0 0 0 1.2759 1.2872 -1.4778 H 0 0 0 0 0 0 1.6579 3.7240 -1.6508 H 0 0 0 0 0 0 -1.3352 4.4278 1.3602 H 0 0 0 0 0 0 -1.7313 2.0127 1.5637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC01109714 > -0.700914 > 9.58992e-05 > 1 > ZINC01109714-413 $$$$ ZINC01124598 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.6645 0.0686 0.4579 C 0 0 0 0 0 0 -1.1216 1.1012 1.4686 C 0 0 0 0 0 0 -0.2301 1.6348 2.4298 C 0 0 0 0 0 0 -0.6662 2.6097 3.3611 C 0 0 0 0 0 0 -2.0025 3.0666 3.3542 C 0 0 0 0 0 0 -2.8810 2.5219 2.4016 C 0 0 0 0 0 0 -2.4464 1.5725 1.4848 C 0 0 0 0 0 0 -3.5067 1.2335 0.6439 N 0 0 0 0 0 0 -4.6000 1.9335 0.9592 C 0 0 0 0 0 0 -5.6502 1.9366 0.3226 O 0 0 0 0 0 0 -4.3430 2.8394 2.1893 C 0 0 1 0 0 0 -5.1806 2.4926 3.4446 C 0 0 0 0 0 0 -6.6843 2.3117 3.2136 C 0 0 0 0 0 0 -7.4131 3.3021 3.1621 O 0 0 0 0 0 0 -7.2104 0.9557 3.0678 C 0 0 0 0 0 0 -8.4910 0.5182 2.8647 C 0 0 0 0 0 0 -8.4311 -0.9015 2.7882 C 0 0 0 0 0 0 -7.1156 -1.2308 2.9489 C 0 0 0 0 0 0 -6.3587 -0.1121 3.1204 O 0 0 0 0 0 0 -4.5280 4.1926 1.8206 O 0 0 0 0 0 0 0.6359 3.3498 4.7141 Br 0 0 0 0 0 0 -1.2664 -0.8367 0.5406 H 0 0 0 0 0 0 0.3798 -0.2039 0.6139 H 0 0 0 0 0 0 -0.7646 0.4603 -0.5547 H 0 0 0 0 0 0 0.7989 1.3079 2.4599 H 0 0 0 0 0 0 -2.3388 3.8172 4.0540 H 0 0 0 0 0 0 -3.4274 0.6168 -0.1477 H 0 0 0 0 0 0 -4.8027 1.5660 3.8751 H 0 0 0 0 0 0 -5.0340 3.2550 4.2086 H 0 0 0 0 0 0 -9.3607 1.1543 2.7782 H 0 0 0 0 0 0 -9.2470 -1.5928 2.6320 H 0 0 0 0 0 0 -6.5734 -2.1658 2.9657 H 0 0 0 0 0 0 -5.3904 4.2564 1.4291 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC01124598 > 11_R_20_9_6_12 > 3.67773 > 0.000102694 > 1 > 11_R_20_9_6_12 > 11_R_20_9_6_12 > ZINC01124598-414 $$$$ ZINC01124599 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.1576 -3.4389 -1.9047 C 0 0 0 0 0 0 -2.3114 -2.2171 -1.0213 C 0 0 0 0 0 0 -3.5483 -1.9024 -0.4097 C 0 0 0 0 0 0 -3.6830 -0.7499 0.4036 C 0 0 0 0 0 0 -2.5832 0.1077 0.6265 C 0 0 0 0 0 0 -1.3574 -0.2207 0.0221 C 0 0 0 0 0 0 -1.2327 -1.3473 -0.7816 C 0 0 0 0 0 0 0.0709 -1.4125 -1.2744 N 0 0 0 0 0 0 0.7891 -0.3709 -0.8452 C 0 0 0 0 0 0 1.9298 -0.0964 -1.2076 O 0 0 0 0 0 0 -0.0457 0.5250 0.1038 C 0 0 2 0 0 0 0.4706 0.5942 1.5619 C 0 0 0 0 0 0 1.9664 0.8820 1.7265 C 0 0 0 0 0 0 2.3705 2.0430 1.6671 O 0 0 0 0 0 0 2.8724 -0.2415 1.9582 C 0 0 0 0 0 0 4.2280 -0.2640 2.1441 C 0 0 0 0 0 0 4.5948 -1.6281 2.3164 C 0 0 0 0 0 0 3.4353 -2.3433 2.2219 C 0 0 0 0 0 0 2.3771 -1.5146 2.0040 O 0 0 0 0 0 0 -0.1546 1.8213 -0.4522 O 0 0 0 0 0 0 -5.4644 -0.3323 1.2554 Br 0 0 0 0 0 0 -1.3728 -4.0903 -1.5195 H 0 0 0 0 0 0 -3.0828 -4.0141 -1.9506 H 0 0 0 0 0 0 -1.8936 -3.1408 -2.9198 H 0 0 0 0 0 0 -4.4091 -2.5368 -0.5622 H 0 0 0 0 0 0 -2.6816 0.9936 1.2363 H 0 0 0 0 0 0 0.3929 -2.0992 -1.9362 H 0 0 0 0 0 0 -0.0922 1.3430 2.1178 H 0 0 0 0 0 0 0.2650 -0.3557 2.0538 H 0 0 0 0 0 0 4.8710 0.6049 2.1489 H 0 0 0 0 0 0 5.5822 -2.0337 2.4846 H 0 0 0 0 0 0 3.1965 -3.3958 2.2818 H 0 0 0 0 0 0 0.7283 2.1178 -0.6358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC01124599 > 11_S_20_9_6_12 > 3.67773 > 0.000124806 > 1 > 11_S_20_9_6_12 > 11_S_20_9_6_12 > ZINC01124599-415 $$$$ ZINC01127619 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.4381 10.9108 1.0839 C 0 0 0 0 0 0 -3.5217 9.6549 0.2407 C 0 0 0 0 0 0 -3.6821 8.3956 0.8690 C 0 0 0 0 0 0 -3.7600 7.2523 0.0537 C 0 0 0 0 0 0 -3.6957 7.3536 -1.3291 C 0 0 0 0 0 0 -3.5411 8.5875 -1.9766 C 0 0 0 0 0 0 -3.4508 9.7466 -1.1746 C 0 0 0 0 0 0 -3.4542 8.6941 -3.9910 Br 0 0 0 0 0 0 -3.8291 6.0861 -1.8955 N 0 0 0 0 0 0 -4.0001 5.1675 -0.9421 C 0 0 0 0 0 0 -4.2834 3.9865 -1.1283 O 0 0 0 0 0 0 -3.9225 5.8079 0.4671 C 0 0 1 0 0 0 -2.7485 5.3413 1.3639 C 0 0 0 0 0 0 -2.4472 3.8358 1.3523 C 0 0 0 0 0 0 -3.0354 3.1062 2.1533 O 0 0 0 0 0 0 -1.4386 3.3390 0.3666 C 0 0 0 0 0 0 -1.1489 1.9594 0.3056 C 0 0 0 0 0 0 -0.2087 1.4965 -0.6280 C 0 0 0 0 0 0 0.4176 2.4302 -1.4683 C 0 0 0 0 0 0 0.0746 3.7849 -1.3398 C 0 0 0 0 0 0 -0.8261 4.2343 -0.4456 N 0 0 0 0 0 0 -5.1540 5.5919 1.1292 O 0 0 0 0 0 0 -4.4332 11.3307 1.2331 H 0 0 0 0 0 0 -3.0070 10.6962 2.0623 H 0 0 0 0 0 0 -2.8157 11.6651 0.6014 H 0 0 0 0 0 0 -3.7518 8.3031 1.9438 H 0 0 0 0 0 0 -3.3341 10.7078 -1.6532 H 0 0 0 0 0 0 -3.8757 5.9205 -2.8883 H 0 0 0 0 0 0 -2.9265 5.6521 2.3922 H 0 0 0 0 0 0 -1.8422 5.8639 1.0608 H 0 0 0 0 0 0 -1.6536 1.2652 0.9637 H 0 0 0 0 0 0 0.0266 0.4445 -0.6986 H 0 0 0 0 0 0 1.1458 2.1156 -2.2010 H 0 0 0 0 0 0 0.5369 4.5295 -1.9710 H 0 0 0 0 0 0 -5.3537 4.6684 1.0376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC01127619 > 12_R_22_10_4_13 > -28.8306 > 5.36793e-05 > 1 > 12_R_22_10_4_13 > 12_R_22_10_4_13 > ZINC01127619-416 $$$$ ZINC01155263 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 9.8415 5.0981 -0.3003 C 0 0 0 0 0 0 8.6848 5.8206 -0.6966 O 0 0 0 0 0 0 7.4397 5.2748 -0.4569 C 0 0 0 0 0 0 7.2657 3.9483 0.0164 C 0 0 0 0 0 0 5.9792 3.4125 0.2144 C 0 0 0 0 0 0 4.8341 4.1871 -0.0687 C 0 0 0 0 0 0 5.0027 5.5115 -0.5213 C 0 0 0 0 0 0 6.2879 6.0656 -0.7172 C 0 0 0 0 0 0 6.3921 7.4588 -1.1948 N 0 3 0 0 0 0 5.5691 7.8332 -2.0254 O 0 0 0 0 0 0 7.2597 8.1849 -0.7207 O 0 5 0 0 0 0 3.4506 3.6450 0.1504 C 0 0 0 0 0 0 2.5517 4.3945 0.5238 O 0 0 0 0 0 0 3.3019 2.3569 -0.2016 N 0 0 0 0 0 0 2.1724 1.5179 -0.0561 C 0 0 0 0 0 0 2.1867 0.3421 -0.8369 C 0 0 0 0 0 0 1.1120 -0.5630 -0.7451 C 0 0 0 0 0 0 0.0557 -0.2766 0.1330 C 0 0 0 0 0 0 0.1244 0.9081 0.8845 C 0 0 0 0 0 0 1.1575 1.7705 0.7978 N 0 0 0 0 0 0 -1.5117 -1.5376 0.3100 Br 0 0 0 0 0 0 10.7256 5.7062 -0.4915 H 0 0 0 0 0 0 9.8250 4.8689 0.7661 H 0 0 0 0 0 0 9.9495 4.1743 -0.8699 H 0 0 0 0 0 0 8.1107 3.3143 0.2372 H 0 0 0 0 0 0 5.8849 2.4071 0.5996 H 0 0 0 0 0 0 4.1308 6.1215 -0.7174 H 0 0 0 0 0 0 4.1076 1.9430 -0.6351 H 0 0 0 0 0 0 2.9984 0.1261 -1.5156 H 0 0 0 0 0 0 1.0973 -1.4648 -1.3392 H 0 0 0 0 0 0 -0.6633 1.1670 1.5765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC01155263 > 4.945 > 0.000115216 > 1 > ZINC01155263-417 $$$$ ZINC01159740 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.4680 -2.5680 -5.2874 C 0 0 0 0 0 0 1.1493 -3.3298 -4.0479 C 0 0 0 0 0 0 0.5066 -4.5104 -3.8035 C 0 0 0 0 0 0 0.5260 -4.6880 -2.3920 C 0 0 0 0 0 0 1.1800 -3.6058 -1.8707 C 0 0 0 0 0 0 1.5658 -2.7693 -2.8792 O 0 0 0 0 0 0 1.4833 -3.2553 -0.4852 C 0 0 0 0 0 0 1.1444 -3.9694 0.4581 O 0 0 0 0 0 0 2.2566 -1.9610 -0.2133 C 0 0 0 0 0 0 1.3987 -0.7233 0.1480 C 0 0 1 0 0 0 2.1543 0.5603 -0.1075 C 0 0 0 0 0 0 3.3530 0.9972 0.4830 C 0 0 0 0 0 0 3.8738 2.2466 0.0791 C 0 0 0 0 0 0 3.2000 3.0315 -0.8893 C 0 0 0 0 0 0 1.9902 2.5850 -1.4686 C 0 0 0 0 0 0 1.4946 1.3385 -1.0508 C 0 0 0 0 0 0 0.3256 0.6863 -1.4434 N 0 0 0 0 0 0 0.1858 -0.4661 -0.7814 C 0 0 0 0 0 0 -0.8023 -1.1938 -0.8239 O 0 0 0 0 0 0 5.5970 2.9194 0.8860 Br 0 0 0 0 0 0 0.9506 -0.7996 1.4874 O 0 0 0 0 0 0 1.0058 -1.5812 -5.2628 H 0 0 0 0 0 0 2.5447 -2.4365 -5.3937 H 0 0 0 0 0 0 1.1023 -3.0906 -6.1712 H 0 0 0 0 0 0 0.0719 -5.1646 -4.5457 H 0 0 0 0 0 0 0.1100 -5.5026 -1.8164 H 0 0 0 0 0 0 2.8378 -1.7377 -1.1073 H 0 0 0 0 0 0 2.9859 -2.1480 0.5738 H 0 0 0 0 0 0 3.8552 0.3982 1.2283 H 0 0 0 0 0 0 3.6167 3.9845 -1.1802 H 0 0 0 0 0 0 1.4697 3.1869 -2.1995 H 0 0 0 0 0 0 -0.3631 1.0774 -2.0656 H 0 0 0 0 0 0 0.2560 -1.4465 1.5089 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 21 33 1 0 0 0 M END > ZINC01159740 > 10_R_21_18_11_9 > 0.857563 > 6.99547e-05 > 1 > 10_R_21_18_11_9 > 10_R_21_18_11_9 > ZINC01159740-418 $$$$ ZINC01159741 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.4955 4.4221 5.2272 C 0 0 0 0 0 0 3.2781 4.5891 3.9711 C 0 0 0 0 0 0 4.6105 4.7193 3.6982 C 0 0 0 0 0 0 4.7161 4.8395 2.2845 C 0 0 0 0 0 0 3.4424 4.7762 1.7904 C 0 0 0 0 0 0 2.5554 4.6237 2.8178 O 0 0 0 0 0 0 2.9523 4.8355 0.4154 C 0 0 0 0 0 0 3.7131 4.9580 -0.5442 O 0 0 0 0 0 0 1.4415 4.7513 0.1758 C 0 0 0 0 0 0 0.8894 3.3484 -0.1782 C 0 0 2 0 0 0 -0.5912 3.2540 0.1090 C 0 0 0 0 0 0 -1.6373 4.0037 -0.4566 C 0 0 0 0 0 0 -2.9549 3.7335 -0.0250 C 0 0 0 0 0 0 -3.2064 2.7325 0.9458 C 0 0 0 0 0 0 -2.1464 1.9789 1.5000 C 0 0 0 0 0 0 -0.8456 2.2684 1.0549 C 0 0 0 0 0 0 0.3578 1.6645 1.4196 N 0 0 0 0 0 0 1.3761 2.1968 0.7372 C 0 0 0 0 0 0 2.5332 1.7861 0.7534 O 0 0 0 0 0 0 -4.4949 4.7862 -0.7954 Br 0 0 0 0 0 0 1.1748 3.0243 -1.5252 O 0 0 0 0 0 0 1.9368 3.4864 5.2117 H 0 0 0 0 0 0 3.1523 4.4093 6.0971 H 0 0 0 0 0 0 1.7856 5.2398 5.3515 H 0 0 0 0 0 0 5.4117 4.7236 4.4233 H 0 0 0 0 0 0 5.6114 4.9533 1.6898 H 0 0 0 0 0 0 1.1707 5.4627 -0.6034 H 0 0 0 0 0 0 0.9503 5.1047 1.0817 H 0 0 0 0 0 0 -1.4388 4.7577 -1.2040 H 0 0 0 0 0 0 -4.2227 2.5425 1.2582 H 0 0 0 0 0 0 -2.3374 1.2082 2.2326 H 0 0 0 0 0 0 0.4333 0.8730 2.0377 H 0 0 0 0 0 0 2.0991 2.8118 -1.5674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 21 33 1 0 0 0 M END > ZINC01159741 > 10_S_21_18_11_9 > 0.857563 > 7.87881e-05 > 1 > 10_S_21_18_11_9 > 10_S_21_18_11_9 > ZINC01159741-419 $$$$ ZINC01174415 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -1.3899 -1.8602 -0.9724 C 0 0 0 0 0 0 -2.5502 -2.6577 -0.9903 C 0 0 0 0 0 0 -3.5824 -2.4233 -0.0638 C 0 0 0 0 0 0 -3.4536 -1.3909 0.8828 C 0 0 0 0 0 0 -2.2940 -0.5924 0.9044 C 0 0 0 0 0 0 -1.2485 -0.8173 -0.0245 C 0 0 0 0 0 0 -0.0690 -0.0056 -0.0054 N 0 0 0 0 0 0 1.1875 -0.4868 -0.0199 C 0 0 0 0 0 0 1.5240 -1.6698 -0.0860 O 0 0 0 0 0 0 2.2142 0.6382 0.0096 C 0 0 2 0 0 0 2.8589 0.5932 -0.8682 H 0 0 0 0 0 0 3.0010 0.7348 1.3336 C 0 0 1 0 0 0 3.4131 -0.1951 1.7281 H 0 0 0 0 0 0 3.9772 1.8839 1.2329 C 0 0 0 0 0 0 3.2390 2.9909 1.2664 C 0 0 0 0 0 0 1.8035 2.5304 1.4157 C 0 0 1 0 0 0 1.3494 1.9020 0.0725 C 0 0 2 0 0 0 1.4971 2.5687 -0.7771 H 0 0 0 0 0 0 -0.0684 1.3380 0.0673 C 0 0 0 0 0 0 -1.0560 2.0752 0.0873 O 0 0 0 0 0 0 1.9728 1.3125 2.1372 O 0 0 0 0 0 0 0.8370 3.5261 2.0985 C 0 0 0 0 0 0 1.4867 4.2596 3.1195 O 0 0 0 0 0 0 -5.3449 -3.6356 -0.0939 I 0 0 0 0 0 0 -0.6089 -2.0621 -1.6918 H 0 0 0 0 0 0 -2.6490 -3.4529 -1.7144 H 0 0 0 0 0 0 -4.2469 -1.2120 1.5935 H 0 0 0 0 0 0 -2.2179 0.1943 1.6416 H 0 0 0 0 0 0 5.0499 1.7908 1.1445 H 0 0 0 0 0 0 3.5604 4.0220 1.2345 H 0 0 0 0 0 0 0.4546 4.2379 1.3654 H 0 0 0 0 0 0 -0.0247 3.0026 2.5155 H 0 0 0 0 0 0 0.8352 4.7174 3.6287 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC01174415 > 10_S_8_12_17_11 > 12_R_21_10_14_13 > 16_S_21_22_17_15 > 17_R_19_16_10_18 > 55.6246 > 0.000117479 > 1 > 10_S_8_12_17_11 > 12_R_21_10_14_13 > 16_S_21_22_17_15 > 17_R_19_16_10_18 > 10_S_8_12_17_11 > 12_R_21_10_14_13 > 16_S_21_22_17_15 > 17_R_19_16_10_18 > ZINC01174415-420 $$$$ ZINC01184699 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -6.2234 -0.8060 0.3791 C 0 0 0 0 0 0 -4.8375 -0.2036 0.2036 C 0 0 0 0 0 0 -3.8714 -0.4619 1.1990 C 0 0 0 0 0 0 -2.5812 0.0902 1.1135 C 0 0 0 0 0 0 -2.2356 0.9260 0.0278 C 0 0 0 0 0 0 -3.1956 1.1698 -0.9750 C 0 0 0 0 0 0 -4.4951 0.6152 -0.9097 C 0 0 0 0 0 0 -5.4412 0.9180 -2.0050 N 0 3 0 0 0 0 -5.3533 2.0192 -2.5393 O 0 0 0 0 0 0 -6.2369 0.0548 -2.3586 O 0 5 0 0 0 0 -0.9509 1.5139 -0.1389 N 0 0 0 0 0 0 0.0259 1.7073 0.7663 C 0 0 0 0 0 0 -0.0950 1.4701 1.9663 O 0 0 0 0 0 0 1.2645 2.3273 0.2338 C 0 0 0 0 0 0 2.0356 3.2537 0.8756 C 0 0 0 0 0 0 3.0896 3.5387 -0.0315 C 0 0 0 0 0 0 2.9728 2.8347 -1.1530 N 0 0 0 0 0 0 1.8618 2.0745 -0.9932 N 0 0 0 0 0 0 1.4959 1.1540 -2.0553 C 0 0 0 0 0 0 1.7524 4.1557 2.7997 I 0 0 0 0 0 0 -6.3741 -1.6282 -0.3213 H 0 0 0 0 0 0 -6.3644 -1.1971 1.3872 H 0 0 0 0 0 0 -6.9986 -0.0582 0.2084 H 0 0 0 0 0 0 -4.1147 -1.0874 2.0462 H 0 0 0 0 0 0 -1.8755 -0.1451 1.8970 H 0 0 0 0 0 0 -2.9451 1.7964 -1.8189 H 0 0 0 0 0 0 -0.7483 1.8850 -1.0529 H 0 0 0 0 0 0 3.9158 4.2260 0.0810 H 0 0 0 0 0 0 0.7140 1.5932 -2.6746 H 0 0 0 0 0 0 2.3619 0.9436 -2.6852 H 0 0 0 0 0 0 1.1446 0.2119 -1.6334 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC01184699 > 37.4052 > 5.90863e-05 > 1 > ZINC01184699-421 $$$$ ZINC01216718 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.4624 1.1267 -0.4214 C 0 0 0 0 0 0 1.3595 1.9958 -0.5190 C 0 0 0 0 0 0 0.0490 1.4858 -0.4975 C 0 0 0 0 0 0 -0.1582 0.0897 -0.3549 C 0 0 0 0 0 0 0.9483 -0.7773 -0.2677 C 0 0 0 0 0 0 2.2693 -0.2652 -0.2898 C 0 0 0 0 0 0 3.4344 -1.0779 -0.2197 N 0 0 0 0 0 0 3.5645 -2.3448 0.2131 C 0 0 0 0 0 0 2.6568 -3.0344 0.6683 O 0 0 0 0 0 0 4.9644 -2.8772 0.1404 C 0 0 0 0 0 0 6.0151 -2.1493 0.7472 C 0 0 0 0 0 0 7.3450 -2.6309 0.7337 C 0 0 0 0 0 0 7.6125 -3.8654 0.1005 C 0 0 0 0 0 0 6.5738 -4.5976 -0.5056 C 0 0 0 0 0 0 5.2518 -4.1131 -0.4899 C 0 0 0 0 0 0 3.8307 -5.2020 -1.4326 Br 0 0 0 0 0 0 8.4326 -1.8579 1.3698 N 0 3 0 0 0 0 8.1569 -0.7602 1.8432 O 0 0 0 0 0 0 9.5578 -2.3452 1.3839 O 0 5 0 0 0 0 -1.4270 -0.4424 -0.3124 O 0 0 0 0 0 0 -2.4538 0.5056 -0.0451 C 0 0 0 0 0 0 -2.2495 1.7433 -0.9322 C 0 0 0 0 0 0 -1.0073 2.3601 -0.6111 O 0 0 0 0 0 0 3.4576 1.5460 -0.4460 H 0 0 0 0 0 0 1.5155 3.0596 -0.6202 H 0 0 0 0 0 0 0.7520 -1.8356 -0.1845 H 0 0 0 0 0 0 4.2916 -0.6390 -0.5118 H 0 0 0 0 0 0 5.7968 -1.2181 1.2514 H 0 0 0 0 0 0 8.6203 -4.2557 0.0773 H 0 0 0 0 0 0 6.7884 -5.5384 -0.9919 H 0 0 0 0 0 0 -3.4208 0.0459 -0.2496 H 0 0 0 0 0 0 -2.4415 0.7780 1.0112 H 0 0 0 0 0 0 -2.2655 1.4701 -1.9883 H 0 0 0 0 0 0 -3.0527 2.4626 -0.7721 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC01216718 > 28.7637 > 9.68035e-05 > 1 > ZINC01216718-422 $$$$ ZINC01255752 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.2443 -0.2531 0.0675 C 0 0 0 0 0 0 2.7352 -0.0541 0.0173 C 0 0 0 0 0 0 1.9906 -1.0339 0.0265 O 0 0 0 0 0 0 2.3004 1.2143 -0.0363 N 0 0 0 0 0 0 0.9625 1.6654 -0.0876 C 0 0 0 0 0 0 -0.1046 0.8596 -0.0836 N 0 0 0 0 0 0 -0.1134 -0.1499 -0.0439 H 0 0 0 0 0 0 -1.1245 1.7221 -0.1391 C 0 0 0 0 0 0 -0.7175 2.9990 -0.1804 N 0 0 0 0 0 0 0.6677 2.9617 -0.1450 N 0 0 0 0 0 0 -2.7917 1.1653 -0.1619 S 0 0 0 0 0 0 -3.6323 2.7670 0.0141 C 0 0 0 0 0 0 -5.1362 2.5509 0.0634 C 0 0 0 0 0 0 -5.8609 2.5036 -1.1474 C 0 0 0 0 0 0 -7.2547 2.3024 -1.1382 C 0 0 0 0 0 0 -7.9335 2.1441 0.0844 C 0 0 0 0 0 0 -7.2160 2.1842 1.2953 C 0 0 0 0 0 0 -5.8214 2.3847 1.2917 C 0 0 0 0 0 0 -4.9853 2.4161 2.8041 Cl 0 0 0 0 0 0 4.6660 0.2248 0.9518 H 0 0 0 0 0 0 4.4859 -1.3158 0.1094 H 0 0 0 0 0 0 4.7174 0.1667 -0.8204 H 0 0 0 0 0 0 2.9928 1.9464 -0.0408 H 0 0 0 0 0 0 -3.2775 3.2827 0.9066 H 0 0 0 0 0 0 -3.3807 3.4040 -0.8346 H 0 0 0 0 0 0 -5.3454 2.6177 -2.0902 H 0 0 0 0 0 0 -7.8019 2.2669 -2.0695 H 0 0 0 0 0 0 -9.0024 1.9881 0.0946 H 0 0 0 0 0 0 -7.7352 2.0578 2.2339 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 M END > ZINC01255752 > -31.0821 > 7.09245e-05 > 1 > ZINC01255752-423 $$$$ ZINC01281269 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -8.1804 -1.7550 0.8057 C 0 0 0 0 0 0 -6.9020 -1.0088 1.1172 C 0 0 0 0 0 0 -6.1081 -0.4855 -0.0593 C 0 0 0 0 0 0 -6.4514 -0.6384 -1.2309 O 0 0 0 0 0 0 -4.9861 0.1661 0.2897 N 0 0 0 0 0 0 -4.5662 0.3580 1.6103 C 0 0 0 0 0 0 -5.2626 -0.0997 2.6143 N 0 0 0 0 0 0 -4.4405 0.5236 -0.4700 H 0 0 0 0 0 0 -6.5175 -0.8331 2.3269 N 0 0 0 0 0 0 -2.9956 1.2862 1.7324 S 0 0 0 0 0 0 -2.5196 1.6441 0.0133 C 0 0 0 0 0 0 -1.2099 2.4233 -0.0022 C 0 0 0 0 0 0 -1.2161 3.8402 0.0447 C 0 0 0 0 0 0 -0.0028 4.5552 0.0361 C 0 0 0 0 0 0 1.2251 3.8711 -0.0151 C 0 0 0 0 0 0 1.2394 2.4652 -0.0552 C 0 0 0 0 0 0 0.0318 1.7407 -0.0470 C 0 0 0 0 0 0 0.1108 0.0143 -0.0886 Cl 0 0 0 0 0 0 -2.6942 4.7336 0.1174 Cl 0 0 0 0 0 0 -8.8678 -1.1094 0.2592 H 0 0 0 0 0 0 -7.9640 -2.6299 0.1929 H 0 0 0 0 0 0 -8.6687 -2.0853 1.7225 H 0 0 0 0 0 0 -3.3077 2.2119 -0.4804 H 0 0 0 0 0 0 -2.4177 0.7145 -0.5457 H 0 0 0 0 0 0 -0.0170 5.6353 0.0724 H 0 0 0 0 0 0 2.1538 4.4233 -0.0192 H 0 0 0 0 0 0 2.1815 1.9366 -0.0891 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 9 2 0 0 0 3 5 1 0 0 0 3 4 2 0 0 0 5 8 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 M END > ZINC01281269 > 16.9002 > 7.98896e-05 > 1 > ZINC01281269-424 $$$$ ZINC01281269 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -8.2352 -1.7970 1.0663 C 0 0 0 0 0 0 -6.9426 -1.0379 1.1263 C 0 0 0 0 0 0 -6.2694 -0.5896 -0.1513 C 0 0 0 0 0 0 -6.7972 -0.8569 -1.2301 O 0 0 0 0 0 0 -5.0598 0.1189 -0.0507 N 0 0 0 0 0 0 -4.5815 0.3527 1.1353 C 0 0 0 0 0 0 -5.2290 -0.0757 2.2948 N 0 0 0 0 0 0 -4.8137 0.1327 3.1922 H 0 0 0 0 0 0 -6.3911 -0.7593 2.2693 N 0 0 0 0 0 0 -3.0544 1.2361 1.5404 S 0 0 0 0 0 0 -2.4576 1.6550 -0.1231 C 0 0 0 0 0 0 -1.1454 2.4240 -0.0238 C 0 0 0 0 0 0 -1.1471 3.8383 0.0725 C 0 0 0 0 0 0 0.0684 4.5440 0.1634 C 0 0 0 0 0 0 1.2935 3.8533 0.1645 C 0 0 0 0 0 0 1.3024 2.4495 0.0786 C 0 0 0 0 0 0 0.0927 1.7338 -0.0127 C 0 0 0 0 0 0 0.1683 0.0089 -0.1005 Cl 0 0 0 0 0 0 -2.6205 4.7425 0.0910 Cl 0 0 0 0 0 0 -9.0037 -1.2051 0.5695 H 0 0 0 0 0 0 -8.1086 -2.7244 0.5080 H 0 0 0 0 0 0 -8.5953 -2.0495 2.0636 H 0 0 0 0 0 0 -3.2156 2.2371 -0.6467 H 0 0 0 0 0 0 -2.3354 0.7431 -0.7072 H 0 0 0 0 0 0 0.0570 5.6222 0.2352 H 0 0 0 0 0 0 2.2236 4.3984 0.2353 H 0 0 0 0 0 0 2.2413 1.9147 0.0851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 9 2 0 0 0 3 5 1 0 0 0 3 4 2 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 M END > ZINC01281269 > 19.1276 > 0.000100814 > 1 > ZINC01281269-425 $$$$ ZINC01281269 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -8.1306 -1.7481 0.9485 C 0 0 0 0 0 0 -6.8286 -0.9828 1.0664 C 0 0 0 0 0 0 -6.1191 -0.5099 -0.0611 C 0 0 0 0 0 0 -6.5767 -0.7213 -1.3285 O 0 0 0 0 0 0 -4.9672 0.1648 0.0951 N 0 0 0 0 0 0 -4.5762 0.3370 1.3606 C 0 0 0 0 0 0 -5.2078 -0.0887 2.4638 N 0 0 0 0 0 0 -7.3881 -1.2008 -1.3484 H 0 0 0 0 0 0 -6.3582 -0.7629 2.3166 N 0 0 0 0 0 0 -3.0566 1.2233 1.6454 S 0 0 0 0 0 0 -2.5202 1.6202 -0.0464 C 0 0 0 0 0 0 -1.2077 2.3954 -0.0057 C 0 0 0 0 0 0 -1.2112 3.8113 0.0690 C 0 0 0 0 0 0 0.0041 4.5220 0.1103 C 0 0 0 0 0 0 1.2311 3.8353 0.0809 C 0 0 0 0 0 0 1.2424 2.4306 0.0122 C 0 0 0 0 0 0 0.0331 1.7097 -0.0295 C 0 0 0 0 0 0 0.1129 -0.0158 -0.1060 Cl 0 0 0 0 0 0 -2.6863 4.7121 0.1156 Cl 0 0 0 0 0 0 -8.8845 -1.1391 0.4498 H 0 0 0 0 0 0 -7.9811 -2.6649 0.3782 H 0 0 0 0 0 0 -8.5150 -2.0219 1.9320 H 0 0 0 0 0 0 -3.2954 2.1951 -0.5523 H 0 0 0 0 0 0 -2.4112 0.7017 -0.6224 H 0 0 0 0 0 0 -0.0089 5.6009 0.1679 H 0 0 0 0 0 0 2.1610 4.3842 0.1150 H 0 0 0 0 0 0 2.1829 1.8990 -0.0057 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 5 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 5 6 2 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 M END > ZINC01281269 > -10.4029 > 0.00019597 > 1 > ZINC01281269-426 $$$$ ZINC01284925 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -2.2884 -0.5272 0.0216 C 0 0 0 0 0 0 -0.9352 -0.9590 0.0069 O 0 0 0 0 0 0 0.0538 -0.0021 0.0021 C 0 0 0 0 0 0 -0.1841 1.3948 0.0110 C 0 0 0 0 0 0 0.8941 2.3015 0.0052 C 0 0 0 0 0 0 2.2296 1.8522 -0.0095 C 0 0 0 0 0 0 2.4530 0.4453 -0.0183 C 0 0 0 0 0 0 1.3821 -0.4671 -0.0126 C 0 0 0 0 0 0 4.1852 0.1214 -0.0360 S 0 0 0 0 0 0 4.4633 1.8657 -0.0304 C 0 0 0 0 0 0 3.3724 2.6424 -0.0165 N 0 0 0 0 0 0 5.7860 2.3715 -0.0404 N 0 0 0 0 0 0 6.2289 3.6390 -0.0389 C 0 0 0 0 0 0 5.5283 4.6488 -0.0280 O 0 0 0 0 0 0 7.6979 3.7643 -0.0519 C 0 0 0 0 0 0 8.4931 4.8819 -0.0543 C 0 0 0 0 0 0 9.8435 4.4300 -0.0687 C 0 0 0 0 0 0 9.7522 3.0708 -0.0738 C 0 0 0 0 0 0 8.4680 2.6330 -0.0639 O 0 0 0 0 0 0 11.3259 1.8077 -0.0937 Br 0 0 0 0 0 0 -2.5119 0.0546 0.9168 H 0 0 0 0 0 0 -2.5286 0.0631 -0.8638 H 0 0 0 0 0 0 -2.9437 -1.3982 0.0236 H 0 0 0 0 0 0 -1.1859 1.7967 0.0223 H 0 0 0 0 0 0 0.7109 3.3647 0.0119 H 0 0 0 0 0 0 1.5759 -1.5288 -0.0194 H 0 0 0 0 0 0 6.5195 1.6806 -0.0502 H 0 0 0 0 0 0 8.1298 5.9000 -0.0465 H 0 0 0 0 0 0 10.7526 5.0132 -0.0745 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 M END > ZINC01284925 > -12.3406 > 9.02728e-05 > 1 > ZINC01284925-427 $$$$ ZINC01326885 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -0.6820 1.5530 2.9464 C 0 0 0 0 0 0 0.2487 1.2312 3.9531 C 0 0 0 0 0 0 1.2593 0.2847 3.7003 C 0 0 0 0 0 0 1.3379 -0.3436 2.4431 C 0 0 0 0 0 0 0.4078 -0.0230 1.4352 C 0 0 0 0 0 0 -0.5978 0.9328 1.6831 C 0 0 0 0 0 0 -1.4845 1.2304 0.7236 N 0 0 0 0 0 0 -1.6946 2.2651 -0.1187 C 0 0 0 0 0 0 -1.0145 3.4674 -0.0946 C 0 0 0 0 0 0 -1.3629 4.4427 -1.0527 C 0 0 0 0 0 0 -2.3020 4.2777 -1.9775 N 0 0 0 0 0 0 -2.9462 3.1023 -1.9944 C 0 0 0 0 0 0 -2.6478 2.0921 -1.0721 N 0 0 0 0 0 0 -3.4242 0.9935 -1.2967 N 0 0 0 0 0 0 -4.1526 1.3987 -2.3315 C 0 0 0 0 0 0 -3.9087 2.6584 -2.7972 N 0 0 0 0 0 0 -0.5201 5.6776 -0.8739 C 0 0 0 0 0 0 0.5619 5.2678 0.1493 C 0 0 0 0 0 0 0.0937 3.9523 0.8060 C 0 0 0 0 0 0 2.5956 -0.1730 5.1421 Br 0 0 0 0 0 0 -1.4587 2.2767 3.1466 H 0 0 0 0 0 0 0.1885 1.7071 4.9204 H 0 0 0 0 0 0 2.1131 -1.0712 2.2546 H 0 0 0 0 0 0 0.4773 -0.5085 0.4724 H 0 0 0 0 0 0 -2.0503 0.4497 0.4010 H 0 0 0 0 0 0 -4.8981 0.7547 -2.7785 H 0 0 0 0 0 0 -0.0904 6.0046 -1.8214 H 0 0 0 0 0 0 -1.1474 6.4802 -0.4851 H 0 0 0 0 0 0 1.4837 5.0635 -0.3971 H 0 0 0 0 0 0 0.7881 6.0521 0.8722 H 0 0 0 0 0 0 0.9011 3.2228 0.8820 H 0 0 0 0 0 0 -0.3068 4.1357 1.8033 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01326885 > 1.22531 > 0.000107722 > 1 > ZINC01326885-428 $$$$ ZINC01331323 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.2549 -8.8908 -5.0574 C 0 0 0 0 0 0 1.2456 -7.6932 -4.1308 C 0 0 0 0 0 0 1.2466 -7.8565 -2.7368 C 0 0 0 0 0 0 1.2393 -6.6740 -1.9614 C 0 0 0 0 0 0 1.2377 -6.4795 -0.6391 N 0 0 0 0 0 0 1.2294 -5.1093 -0.4155 N 0 0 0 0 0 0 1.2261 -4.4744 -1.5932 C 0 0 0 0 0 0 1.2321 -5.4121 -2.5863 N 0 0 0 0 0 0 1.2327 -5.3671 -3.9862 C 0 0 0 0 0 0 1.2396 -6.4899 -4.7317 N 0 0 0 0 0 0 1.2265 -4.2197 -4.6731 N 0 0 0 0 0 0 1.2159 -2.7215 -1.8251 S 0 0 0 0 0 0 1.2120 -2.2022 -0.0856 C 0 0 0 0 0 0 1.2030 -0.6871 -0.0165 C 0 0 0 0 0 0 -0.0213 0.0144 0.0071 C 0 0 0 0 0 0 -0.0284 1.4223 0.0632 C 0 0 0 0 0 0 1.1862 2.1331 0.0927 C 0 0 0 0 0 0 2.4091 1.4368 0.0645 C 0 0 0 0 0 0 2.4188 0.0288 0.0083 C 0 0 0 0 0 0 1.1781 3.4855 0.1462 F 0 0 0 0 0 0 2.2047 -8.9475 -5.5897 H 0 0 0 0 0 0 1.1144 -9.8217 -4.5075 H 0 0 0 0 0 0 0.4548 -8.8078 -5.7937 H 0 0 0 0 0 0 1.2528 -8.8237 -2.2566 H 0 0 0 0 0 0 1.2211 -3.3157 -4.2185 H 0 0 0 0 0 0 1.2274 -4.2329 -5.6820 H 0 0 0 0 0 0 2.0931 -2.5965 0.4227 H 0 0 0 0 0 0 0.3351 -2.6069 0.4219 H 0 0 0 0 0 0 -0.9576 -0.5241 -0.0219 H 0 0 0 0 0 0 -0.9635 1.9620 0.0814 H 0 0 0 0 0 0 3.3378 1.9875 0.0836 H 0 0 0 0 0 0 3.3614 -0.4985 -0.0197 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC01331323 > -0.39708 > 6.67852e-05 > 1 > ZINC01331323-429 $$$$ ZINC01360595 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.3843 2.3106 0.5560 C 0 0 0 0 0 0 -2.1306 1.4897 0.2794 C 0 0 0 0 0 0 -1.0186 2.1175 0.0427 N 0 0 0 0 0 0 0.1375 1.3617 -0.1842 C 0 0 0 0 0 0 1.3544 2.0238 -0.4452 C 0 0 0 0 0 0 2.5338 1.2884 -0.6713 C 0 0 0 0 0 0 2.5001 -0.1246 -0.6360 C 0 0 0 0 0 0 1.2876 -0.7913 -0.3764 C 0 0 0 0 0 0 0.1081 -0.0506 -0.1512 C 0 0 0 0 0 0 -1.2000 -0.7339 0.1259 C 0 0 0 0 0 0 -1.2527 -1.9653 0.1689 O 0 0 0 0 0 0 -2.2782 0.0750 0.3103 N 0 0 0 0 0 0 -3.6076 -0.5288 0.5583 C 0 0 0 0 0 0 -3.9905 -0.6745 2.0299 C 0 0 0 0 0 0 -3.0508 -1.0853 3.0033 C 0 0 0 0 0 0 -3.4330 -1.2087 4.3535 C 0 0 0 0 0 0 -4.7557 -0.9285 4.7416 C 0 0 0 0 0 0 -5.6987 -0.5286 3.7775 C 0 0 0 0 0 0 -5.3189 -0.4053 2.4266 C 0 0 0 0 0 0 -5.1214 -1.0459 6.0392 F 0 0 0 0 0 0 3.6162 -0.8373 -0.8485 N 0 0 0 0 0 0 4.0104 2.1299 -0.9932 Cl 0 0 0 0 0 0 -3.8713 2.0019 1.4800 H 0 0 0 0 0 0 -3.1254 3.3636 0.6732 H 0 0 0 0 0 0 -4.0868 2.2398 -0.2740 H 0 0 0 0 0 0 1.3904 3.1029 -0.4726 H 0 0 0 0 0 0 1.2534 -1.8713 -0.3464 H 0 0 0 0 0 0 -4.3866 0.0078 0.0175 H 0 0 0 0 0 0 -3.6606 -1.5292 0.1242 H 0 0 0 0 0 0 -2.0332 -1.3220 2.7306 H 0 0 0 0 0 0 -2.7142 -1.5238 5.0954 H 0 0 0 0 0 0 -6.7142 -0.3199 4.0800 H 0 0 0 0 0 0 -6.0571 -0.1007 1.6988 H 0 0 0 0 0 0 3.6036 -1.8409 -0.9516 H 0 0 0 0 0 0 4.4697 -0.3605 -1.1095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 12 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC01360595 > 1.64627 > 0.000141382 > 1 > ZINC01360595-430 $$$$ ZINC01382191 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.4721 6.2005 0.0427 C 0 0 0 0 0 0 -2.2242 5.3420 0.0298 C 0 0 0 0 0 0 -2.1485 4.2159 -0.8144 C 0 0 0 0 0 0 -0.9888 3.4163 -0.8253 C 0 0 0 0 0 0 0.1027 3.7285 0.0166 C 0 0 0 0 0 0 0.0248 4.8651 0.8535 C 0 0 0 0 0 0 -1.1346 5.6651 0.8633 C 0 0 0 0 0 0 1.3524 2.9006 0.0019 C 0 0 0 0 0 0 2.5003 3.5179 0.0339 N 0 0 0 0 0 0 3.7114 2.7993 0.0146 C 0 0 0 0 0 0 3.7193 1.3843 -0.0116 C 0 0 0 0 0 0 4.9357 0.6711 -0.0339 C 0 0 0 0 0 0 6.1551 1.3712 -0.0311 C 0 0 0 0 0 0 6.1582 2.7780 -0.0041 C 0 0 0 0 0 0 4.9446 3.4922 0.0193 C 0 0 0 0 0 0 4.9909 5.2197 0.0542 Cl 0 0 0 0 0 0 7.6457 0.5051 -0.0588 Cl 0 0 0 0 0 0 2.4041 0.6766 -0.0021 C 0 0 0 0 0 0 2.3137 -0.5537 0.0359 O 0 0 0 0 0 0 1.3333 1.4896 -0.0211 N 0 0 0 0 0 0 0.1102 0.7854 0.1027 O 0 0 0 0 0 0 -4.1750 5.8312 0.7897 H 0 0 0 0 0 0 -3.2300 7.2367 0.2810 H 0 0 0 0 0 0 -3.9651 6.1868 -0.9298 H 0 0 0 0 0 0 -2.9779 3.9607 -1.4585 H 0 0 0 0 0 0 -0.9437 2.5614 -1.4845 H 0 0 0 0 0 0 0.8564 5.1288 1.4920 H 0 0 0 0 0 0 -1.1809 6.5284 1.5118 H 0 0 0 0 0 0 4.9356 -0.4102 -0.0513 H 0 0 0 0 0 0 7.0957 3.3137 -0.0009 H 0 0 0 0 0 0 0.4215 -0.1118 0.1827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 20 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 21 31 1 0 0 0 M END > ZINC01382191 > 21.4069 > 0.000290801 > 1 > ZINC01382191-431 $$$$ ZINC01389443 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.2061 1.2047 0.1802 C 0 0 0 0 0 0 -0.6370 1.6200 1.2969 N 0 0 0 0 0 0 0.0402 1.8064 2.5776 C 0 0 0 0 0 0 -2.0155 1.7805 1.1374 C 0 0 0 0 0 0 -2.6400 1.5372 0.0168 N 0 0 0 0 0 0 -4.0028 1.7525 0.0471 C 0 0 0 0 0 0 -4.6824 2.1731 1.1392 C 0 0 0 0 0 0 -6.0374 2.2288 0.7285 C 0 0 0 0 0 0 -6.1843 1.8642 -0.5318 N 0 0 0 0 0 0 -4.9261 1.5716 -0.9769 N 0 0 0 0 0 0 -4.7314 1.1346 -2.3138 C 0 0 0 0 0 0 -3.5415 1.4401 -3.0131 C 0 0 0 0 0 0 -3.3617 1.0023 -4.3403 C 0 0 0 0 0 0 -4.3709 0.2595 -4.9813 C 0 0 0 0 0 0 -5.5623 -0.0430 -4.2962 C 0 0 0 0 0 0 -5.7427 0.3948 -2.9691 C 0 0 0 0 0 0 -4.1480 -0.2762 -6.6051 Cl 0 0 0 0 0 0 -7.0816 2.5899 1.4757 N 0 0 0 0 0 0 -3.9705 2.4488 2.3934 C 0 0 0 0 0 0 -4.5148 2.8407 3.4263 O 0 0 0 0 0 0 -2.6164 2.2269 2.3107 O 0 0 0 0 0 0 0.0371 0.1514 -0.0470 H 0 0 0 0 0 0 1.2670 1.3413 0.3902 H 0 0 0 0 0 0 -0.0260 1.7837 -0.7149 H 0 0 0 0 0 0 1.0908 1.5188 2.5349 H 0 0 0 0 0 0 -0.0084 2.8521 2.8840 H 0 0 0 0 0 0 -0.4318 1.2020 3.3536 H 0 0 0 0 0 0 -2.7631 2.0205 -2.5419 H 0 0 0 0 0 0 -2.4509 1.2391 -4.8700 H 0 0 0 0 0 0 -6.3388 -0.6092 -4.7888 H 0 0 0 0 0 0 -6.6613 0.1600 -2.4506 H 0 0 0 0 0 0 -8.0082 2.6131 1.0779 H 0 0 0 0 0 0 -6.9725 2.8856 2.4358 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M END > ZINC01389443 > 1.27087 > 8.9748e-05 > 1 > ZINC01389443-432 $$$$ ZINC01391031 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.1407 3.0229 -0.0659 C 0 0 0 0 0 0 1.4441 1.7476 -0.1180 N 0 0 0 0 0 0 2.0750 0.5143 -0.0758 C 0 0 0 0 0 0 1.1289 -0.4722 -0.1441 C 0 0 0 0 0 0 -0.1374 0.1791 -0.2227 C 0 0 0 0 0 0 0.0709 1.5328 -0.2274 C 0 0 0 0 0 0 -0.9163 2.6381 -0.2899 C 0 0 0 0 0 0 -0.6971 3.7636 0.1424 O 0 0 0 0 0 0 -2.0527 2.3549 -0.9093 N 0 0 0 0 0 0 1.5010 -1.9106 -0.1111 C 0 0 0 0 0 0 2.6667 -2.2614 0.0761 O 0 0 0 0 0 0 0.3971 -2.8970 -0.2074 C 0 0 0 0 0 0 0.1881 -3.7567 0.8942 C 0 0 0 0 0 0 -0.8463 -4.7102 0.8714 C 0 0 0 0 0 0 -1.6748 -4.8132 -0.2601 C 0 0 0 0 0 0 -1.4649 -3.9752 -1.3719 C 0 0 0 0 0 0 -0.4243 -3.0172 -1.3590 C 0 0 0 0 0 0 -0.1657 -2.0344 -2.7651 Cl 0 0 0 0 0 0 -2.5014 -4.1442 -2.7441 Cl 0 0 0 0 0 0 1.8905 3.5422 0.8598 H 0 0 0 0 0 0 3.2194 2.8699 -0.1013 H 0 0 0 0 0 0 1.8487 3.6424 -0.9143 H 0 0 0 0 0 0 3.1513 0.4372 0.0024 H 0 0 0 0 0 0 -1.1044 -0.2985 -0.2722 H 0 0 0 0 0 0 -2.1810 1.4428 -1.3127 H 0 0 0 0 0 0 -2.7382 3.0858 -0.9995 H 0 0 0 0 0 0 0.8258 -3.6809 1.7651 H 0 0 0 0 0 0 -1.0033 -5.3618 1.7197 H 0 0 0 0 0 0 -2.4709 -5.5432 -0.2825 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 M END > ZINC01391031 > -1.32633 > 8.14403e-05 > 1 > ZINC01391031-433 $$$$ ZINC01391417 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.6055 -2.2099 6.1336 C 0 0 0 0 0 0 -1.1743 -2.6742 4.8631 O 0 0 0 0 0 0 -1.6119 -2.0030 3.7426 C 0 0 0 0 0 0 -1.1770 -2.4920 2.4953 C 0 0 0 0 0 0 -1.5749 -1.8678 1.2979 C 0 0 0 0 0 0 -2.4090 -0.7352 1.3274 C 0 0 0 0 0 0 -2.8579 -0.2442 2.5728 C 0 0 0 0 0 0 -2.4617 -0.8694 3.7715 C 0 0 0 0 0 0 -2.7836 -0.1553 0.1395 O 0 0 0 0 0 0 -2.5993 1.1978 -0.0000 C 0 0 0 0 0 0 -3.6866 2.0518 0.2626 C 0 0 0 0 0 0 -3.5198 3.4425 0.1572 C 0 0 0 0 0 0 -2.2620 3.9276 -0.2316 C 0 0 0 0 0 0 -1.2129 3.1284 -0.5085 N 0 0 0 0 0 0 -1.3723 1.7801 -0.4163 C 0 0 0 0 0 0 -0.1635 0.9572 -0.8044 C 0 0 0 0 0 0 -0.1843 -0.2449 -1.0470 O 0 0 0 0 0 0 0.9617 1.6582 -0.8743 N 0 0 0 0 0 0 -4.6706 4.3883 0.4404 C 0 0 0 0 0 0 -4.2219 5.5704 0.8614 F 0 0 0 0 0 0 -5.3771 4.5653 -0.6741 F 0 0 0 0 0 0 -5.4675 3.8813 1.3810 F 0 0 0 0 0 0 -1.1791 -2.8432 6.9114 H 0 0 0 0 0 0 -1.2702 -1.1887 6.3195 H 0 0 0 0 0 0 -2.6912 -2.2579 6.2280 H 0 0 0 0 0 0 -0.5308 -3.3564 2.4566 H 0 0 0 0 0 0 -1.2319 -2.2526 0.3484 H 0 0 0 0 0 0 -3.5116 0.6125 2.6181 H 0 0 0 0 0 0 -2.8261 -0.4601 4.7007 H 0 0 0 0 0 0 -4.6392 1.6350 0.5555 H 0 0 0 0 0 0 -2.0852 4.9883 -0.3328 H 0 0 0 0 0 0 1.8272 1.2254 -1.1390 H 0 0 0 0 0 0 0.8347 2.6492 -0.7133 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M END > ZINC01391417 > -40.0098 > 6.28521e-05 > 1 > ZINC01391417-434 $$$$ ZINC01394011 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.2944 1.0675 -0.2955 C 0 0 0 0 0 0 -0.7772 1.5413 1.0396 C 0 0 0 0 0 0 -2.0673 1.8487 1.3869 C 0 0 0 0 0 0 -2.0283 2.3381 3.0519 S 0 0 0 0 0 0 -0.3756 2.1208 3.2004 N 0 0 0 0 0 0 0.1460 1.7061 2.0841 N 0 0 0 0 0 0 -3.1647 1.7855 0.5910 N 0 0 0 0 0 0 -4.4714 2.0901 0.9201 C 0 0 0 0 0 0 -4.9019 2.4803 2.0024 O 0 0 0 0 0 0 -5.2218 1.8863 -0.1637 O 0 0 0 0 0 0 -6.6204 2.1303 -0.0876 C 0 0 0 0 0 0 -7.3626 1.8597 -1.3901 C 0 0 0 0 0 0 -6.6779 1.4051 -2.5414 C 0 0 0 0 0 0 -7.3787 1.1593 -3.7384 C 0 0 0 0 0 0 -8.7697 1.3656 -3.7950 C 0 0 0 0 0 0 -9.4580 1.8178 -2.6533 C 0 0 0 0 0 0 -8.7607 2.0647 -1.4544 C 0 0 0 0 0 0 -9.6414 2.6187 -0.0751 Cl 0 0 0 0 0 0 -0.7741 0.1299 -0.5749 H 0 0 0 0 0 0 0.7827 0.8976 -0.2939 H 0 0 0 0 0 0 -0.5097 1.8009 -1.0722 H 0 0 0 0 0 0 -3.0378 1.4825 -0.3598 H 0 0 0 0 0 0 -7.0531 1.5052 0.6953 H 0 0 0 0 0 0 -6.7896 3.1694 0.1995 H 0 0 0 0 0 0 -5.6110 1.2408 -2.5179 H 0 0 0 0 0 0 -6.8485 0.8120 -4.6141 H 0 0 0 0 0 0 -9.3091 1.1776 -4.7123 H 0 0 0 0 0 0 -10.5258 1.9768 -2.6945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 M END > ZINC01394011 > -18.7365 > 0.000102985 > 1 > ZINC01394011-435 $$$$ ZINC01394932 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.7593 -2.4474 0.2942 C 0 0 0 0 0 0 -1.5403 -1.7256 0.2261 O 0 0 0 0 0 0 -1.5714 -0.3846 0.1180 C 0 0 0 0 0 0 -2.6253 0.2532 0.0753 O 0 0 0 0 0 0 -0.2050 0.2329 0.0569 C 0 0 0 0 0 0 0.9519 -0.5996 0.1014 C 0 0 0 0 0 0 2.2119 -0.1807 0.0563 N 0 0 0 0 0 0 2.4112 1.1435 -0.0417 C 0 0 0 0 0 0 3.5339 1.9358 -0.1179 C 0 0 0 0 0 0 3.0399 3.2639 -0.2104 C 0 0 0 0 0 0 1.7300 3.3529 -0.1978 N 0 0 0 0 0 0 1.3189 2.0406 -0.0939 N 0 0 0 0 0 0 0.0261 1.5988 -0.0445 C 0 0 0 0 0 0 -0.9312 2.5480 -0.1001 N 0 0 0 0 0 0 4.9419 1.5179 -0.1125 C 0 0 0 0 0 0 5.3542 0.3371 0.5464 C 0 0 0 0 0 0 6.7092 -0.0464 0.5480 C 0 0 0 0 0 0 7.6675 0.7470 -0.1079 C 0 0 0 0 0 0 7.2688 1.9250 -0.7651 C 0 0 0 0 0 0 5.9138 2.3089 -0.7664 C 0 0 0 0 0 0 9.3270 0.2773 -0.1063 Cl 0 0 0 0 0 0 -2.5560 -3.5148 0.3787 H 0 0 0 0 0 0 -3.3439 -2.1415 1.1629 H 0 0 0 0 0 0 -3.3581 -2.2841 -0.6028 H 0 0 0 0 0 0 0.8479 -1.6774 0.1790 H 0 0 0 0 0 0 3.6260 4.1698 -0.2814 H 0 0 0 0 0 0 -1.9188 2.3276 -0.0815 H 0 0 0 0 0 0 -0.6444 3.5165 -0.1810 H 0 0 0 0 0 0 4.6392 -0.2868 1.0621 H 0 0 0 0 0 0 7.0140 -0.9504 1.0538 H 0 0 0 0 0 0 8.0044 2.5329 -1.2704 H 0 0 0 0 0 0 5.6314 3.2126 -1.2853 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC01394932 > 8.70938 > 9.08399e-05 > 1 > ZINC01394932-436 $$$$ ZINC01396481 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.1988 2.8291 3.1556 C 0 0 0 0 0 0 0.9698 1.5403 2.6117 O 0 0 0 0 0 0 -0.0185 1.3763 1.7293 C 0 0 0 0 0 0 -0.7601 2.2783 1.3455 O 0 0 0 0 0 0 -0.0299 0.0420 1.3575 N 0 0 0 0 0 0 -0.8817 -0.6071 0.4592 C 0 0 0 0 0 0 -1.9552 0.0343 -0.2767 C 0 0 0 0 0 0 -2.7246 -0.6761 -1.1218 C 0 0 0 0 0 0 -2.5239 -2.1090 -1.3407 C 0 0 0 0 0 0 -3.2470 -2.7243 -2.1208 O 0 0 0 0 0 0 -1.5001 -2.6870 -0.6297 N 0 0 0 0 0 0 -0.7042 -1.9239 0.2522 C 0 0 0 0 0 0 -1.1054 -4.1145 -0.6826 C 0 0 0 0 0 0 -1.8685 -5.0822 -1.5915 C 0 0 0 0 0 0 -3.0085 -5.7729 -1.1090 C 0 0 0 0 0 0 -3.7114 -6.6559 -1.9512 C 0 0 0 0 0 0 -3.2938 -6.8548 -3.2796 C 0 0 0 0 0 0 -2.1709 -6.1633 -3.7691 C 0 0 0 0 0 0 -1.4611 -5.2781 -2.9351 C 0 0 0 0 0 0 -0.0999 -4.4399 -3.5943 Cl 0 0 0 0 0 0 -3.5772 -5.5517 0.5090 Cl 0 0 0 0 0 0 2.0342 2.7956 3.8546 H 0 0 0 0 0 0 1.4400 3.5451 2.3688 H 0 0 0 0 0 0 0.3184 3.1859 3.6919 H 0 0 0 0 0 0 0.6797 -0.5122 1.8085 H 0 0 0 0 0 0 -2.1664 1.0871 -0.1698 H 0 0 0 0 0 0 -3.5183 -0.1813 -1.6602 H 0 0 0 0 0 0 0.0680 -2.4904 0.7529 H 0 0 0 0 0 0 -0.0496 -4.1607 -0.9484 H 0 0 0 0 0 0 -1.1353 -4.5084 0.3330 H 0 0 0 0 0 0 -4.5808 -7.1757 -1.5755 H 0 0 0 0 0 0 -3.8395 -7.5280 -3.9245 H 0 0 0 0 0 0 -1.8546 -6.3041 -4.7925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 12 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 M END > ZINC01396481 > -12.9573 > 7.85716e-05 > 1 > ZINC01396481-437 $$$$ ZINC01402690 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.8226 2.6007 -0.0192 C 0 0 0 0 0 0 3.3777 2.5691 0.0338 N 0 0 0 0 0 0 2.5431 1.4844 0.2052 C 0 0 0 0 0 0 1.2786 1.9951 0.1818 C 0 0 0 0 0 0 1.4017 3.4017 0.0071 C 0 0 0 0 0 0 2.6925 3.7301 -0.0832 N 0 0 0 0 0 0 0.3078 4.4536 -0.0602 C 0 0 0 0 0 0 -0.1723 4.6906 1.1607 F 0 0 0 0 0 0 0.7766 5.5996 -0.5586 F 0 0 0 0 0 0 -0.6837 4.0416 -0.8520 F 0 0 0 0 0 0 0.0048 1.2464 0.3824 C 0 0 0 0 0 0 -0.9765 1.7710 0.9038 O 0 0 0 0 0 0 -0.0158 -0.0046 -0.0789 N 0 0 0 0 0 0 -1.1814 -0.7662 0.0498 N 0 0 0 0 0 0 -1.2008 -2.0224 -0.3998 C 0 0 0 0 0 0 -0.2051 -2.5497 -0.8979 O 0 0 0 0 0 0 -2.4794 -2.7824 -0.1929 C 0 0 0 0 0 0 -3.7343 -2.1276 -0.2200 C 0 0 0 0 0 0 -4.9238 -2.8607 -0.0377 C 0 0 0 0 0 0 -4.8709 -4.2530 0.1634 C 0 0 0 0 0 0 -3.6283 -4.9144 0.1755 C 0 0 0 0 0 0 -2.4387 -4.1821 -0.0068 C 0 0 0 0 0 0 5.2062 3.2089 0.8005 H 0 0 0 0 0 0 5.2265 1.5919 0.0663 H 0 0 0 0 0 0 5.1459 3.0347 -0.9658 H 0 0 0 0 0 0 2.9140 0.4783 0.3368 H 0 0 0 0 0 0 0.7145 -0.5175 -0.5560 H 0 0 0 0 0 0 -1.9226 -0.2572 0.5144 H 0 0 0 0 0 0 -3.8003 -1.0625 -0.3894 H 0 0 0 0 0 0 -5.8791 -2.3557 -0.0577 H 0 0 0 0 0 0 -5.7835 -4.8150 0.3009 H 0 0 0 0 0 0 -3.5867 -5.9844 0.3209 H 0 0 0 0 0 0 -1.4881 -4.6977 -0.0034 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC01402690 > -12.6209 > 0.000128997 > 1 > ZINC01402690-438 $$$$ ZINC01408759 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.4225 7.3585 -0.3442 C 0 0 0 0 0 0 0.2657 5.8444 -0.2840 C 0 0 0 0 0 0 -0.7883 5.3759 0.1419 O 0 0 0 0 0 0 1.3237 5.1398 -0.7206 N 0 0 0 0 0 0 1.4945 3.7575 -0.8053 C 0 0 0 0 0 0 2.7731 3.2928 -1.4828 C 0 0 0 0 0 0 3.5934 4.1032 -1.9171 O 0 0 0 0 0 0 2.9030 1.9396 -1.5491 N 0 0 0 0 0 0 1.9882 1.0104 -1.0567 N 0 0 0 0 0 0 0.9319 1.5193 -0.4859 C 0 0 0 0 0 0 0.6491 2.8795 -0.3385 N 0 0 0 0 0 0 -0.0351 0.6846 0.0309 N 0 0 0 0 0 0 -0.2354 -0.6481 0.0462 C 0 0 0 0 0 0 0.8120 -1.5521 0.3382 C 0 0 0 0 0 0 0.5681 -2.9389 0.3613 C 0 0 0 0 0 0 -0.7231 -3.4317 0.0989 C 0 0 0 0 0 0 -1.7719 -2.5374 -0.1841 C 0 0 0 0 0 0 -1.5304 -1.1498 -0.2075 C 0 0 0 0 0 0 -1.0722 -5.4195 0.1318 Br 0 0 0 0 0 0 4.0856 1.3605 -2.1821 C 0 0 0 0 0 0 0.5814 7.6878 -1.3710 H 0 0 0 0 0 0 -0.4759 7.8482 0.0332 H 0 0 0 0 0 0 1.2657 7.6819 0.2661 H 0 0 0 0 0 0 2.1077 5.6692 -1.0731 H 0 0 0 0 0 0 -0.8449 1.1998 0.3397 H 0 0 0 0 0 0 1.8087 -1.1906 0.5475 H 0 0 0 0 0 0 1.3704 -3.6275 0.5813 H 0 0 0 0 0 0 -2.7617 -2.9204 -0.3839 H 0 0 0 0 0 0 -2.3487 -0.4801 -0.4312 H 0 0 0 0 0 0 4.0630 0.2698 -2.1751 H 0 0 0 0 0 0 4.1610 1.6842 -3.2213 H 0 0 0 0 0 0 4.9916 1.6779 -1.6637 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 11 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC01408759 > -5.43127 > 7.19157e-05 > 1 > ZINC01408759-439 $$$$ ZINC01408782 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 6.0184 -1.7041 0.5387 C 0 0 0 0 0 0 4.9046 -2.7617 0.5603 C 0 0 0 0 0 0 5.2791 -3.9174 0.7592 O 0 0 0 0 0 0 3.6141 -2.3613 0.3628 N 0 0 0 0 0 0 2.5705 -3.2630 0.3760 C 0 0 0 0 0 0 2.6123 -4.4849 0.5561 O 0 0 0 0 0 0 1.2068 -2.6256 0.1342 C 0 0 0 0 0 0 1.0698 -1.3542 -0.0620 N 0 0 0 0 0 0 2.2228 -0.5625 -0.0482 C 0 0 0 0 0 0 3.4374 -0.9770 0.1481 N 0 0 0 0 0 0 2.0962 0.7952 -0.2488 N 0 0 0 0 0 0 1.0665 1.6569 -0.3948 C 0 0 0 0 0 0 -0.1235 1.3147 -1.0800 C 0 0 0 0 0 0 -1.1659 2.2524 -1.2123 C 0 0 0 0 0 0 -1.0250 3.5434 -0.6701 C 0 0 0 0 0 0 0.1615 3.8973 0.0003 C 0 0 0 0 0 0 1.2040 2.9600 0.1342 C 0 0 0 0 0 0 2.6601 3.4212 0.9440 Cl 0 0 0 0 0 0 -2.6145 1.8225 -2.0429 Cl 0 0 0 0 0 0 0.1758 -3.5383 0.1505 N 0 0 0 0 0 0 5.8632 -0.9616 1.3212 H 0 0 0 0 0 0 6.9881 -2.1713 0.7120 H 0 0 0 0 0 0 6.0592 -1.2040 -0.4287 H 0 0 0 0 0 0 2.9417 1.3113 -0.0544 H 0 0 0 0 0 0 -0.2514 0.3310 -1.5081 H 0 0 0 0 0 0 -1.8260 4.2611 -0.7735 H 0 0 0 0 0 0 0.2738 4.8898 0.4113 H 0 0 0 0 0 0 0.3925 -4.5149 0.3158 H 0 0 0 0 0 0 -0.7970 -3.3214 0.0196 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M END > ZINC01408782 > -12.1808 > 0.000104613 > 1 > ZINC01408782-440 $$$$ ZINC01421980 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.1541 8.2410 -2.8289 C 0 0 0 0 0 0 1.3749 7.5135 -1.7158 C 0 0 1 0 0 0 0.3500 7.8880 -1.7460 H 0 0 0 0 0 0 1.2978 5.9914 -1.9256 C 0 0 0 0 0 0 1.9126 5.4604 -2.8495 O 0 0 0 0 0 0 0.5431 5.3281 -1.0314 N 0 0 0 0 0 0 0.2689 3.9369 -0.9289 C 0 0 0 0 0 0 0.4218 3.0263 -2.0023 C 0 0 0 0 0 0 0.1122 1.6640 -1.8273 C 0 0 0 0 0 0 -0.3566 1.1990 -0.5839 C 0 0 0 0 0 0 -0.5201 2.0963 0.4927 C 0 0 0 0 0 0 -0.2135 3.4614 0.3089 C 0 0 0 0 0 0 -1.0375 1.6161 1.8407 C 0 0 0 0 0 0 -0.9286 0.2929 1.9640 F 0 0 0 0 0 0 -0.3469 2.1904 2.8261 F 0 0 0 0 0 0 -2.3200 1.9553 1.9626 F 0 0 0 0 0 0 1.9197 7.8142 -0.3961 N 0 0 0 0 0 0 3.2419 7.8234 0.0139 C 0 0 0 0 0 0 3.2106 8.1263 1.3413 C 0 0 0 0 0 0 1.8447 8.2718 1.6906 C 0 0 0 0 0 0 1.0654 8.0612 0.6343 N 0 0 0 0 0 0 4.3622 8.2679 2.2337 N 0 3 0 0 0 0 4.1426 8.5357 3.4089 O 0 0 0 0 0 0 5.4770 8.1095 1.7486 O 0 5 0 0 0 0 1.6866 8.0754 -3.8002 H 0 0 0 0 0 0 2.1757 9.3167 -2.6540 H 0 0 0 0 0 0 3.1837 7.8893 -2.9016 H 0 0 0 0 0 0 0.1864 5.9142 -0.2876 H 0 0 0 0 0 0 0.7674 3.3502 -2.9732 H 0 0 0 0 0 0 0.2326 0.9759 -2.6517 H 0 0 0 0 0 0 -0.5956 0.1529 -0.4575 H 0 0 0 0 0 0 -0.3508 4.1373 1.1404 H 0 0 0 0 0 0 4.0715 7.6226 -0.6485 H 0 0 0 0 0 0 1.4066 8.5068 2.6503 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC01421980 > 2_S_17_4_1_3 > 12.8345 > 8.6159e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC01421980-441 $$$$ ZINC01421981 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.8171 8.3932 2.7980 C 0 0 0 0 0 0 0.7005 7.5784 1.4949 C 0 0 2 0 0 0 -0.1632 7.9664 0.9517 H 0 0 0 0 0 0 0.4371 6.0821 1.7373 C 0 0 0 0 0 0 0.4416 5.6287 2.8810 O 0 0 0 0 0 0 0.2297 5.3507 0.6279 N 0 0 0 0 0 0 -0.0287 3.9592 0.4929 C 0 0 0 0 0 0 -0.5166 3.1465 1.5446 C 0 0 0 0 0 0 -0.7654 1.7778 1.3275 C 0 0 0 0 0 0 -0.5350 1.2091 0.0604 C 0 0 0 0 0 0 -0.0551 2.0083 -0.9987 C 0 0 0 0 0 0 0.1866 3.3807 -0.7760 C 0 0 0 0 0 0 0.1883 1.4158 -2.3790 C 0 0 0 0 0 0 0.2695 0.0856 -2.3335 F 0 0 0 0 0 0 -0.8158 1.7580 -3.1848 F 0 0 0 0 0 0 1.3260 1.8913 -2.8862 F 0 0 0 0 0 0 1.8748 7.7534 0.6468 N 0 0 0 0 0 0 3.2127 7.7100 0.9997 C 0 0 0 0 0 0 3.9025 7.8934 -0.1600 C 0 0 0 0 0 0 2.9363 8.0233 -1.1889 C 0 0 0 0 0 0 1.7070 7.9174 -0.6939 N 0 0 0 0 0 0 5.3574 7.9408 -0.3144 N 0 3 0 0 0 0 6.0383 7.8131 0.6970 O 0 0 0 0 0 0 5.8053 8.1049 -1.4429 O 0 5 0 0 0 0 0.9892 9.4486 2.5867 H 0 0 0 0 0 0 -0.1005 8.3208 3.3831 H 0 0 0 0 0 0 1.6318 8.0371 3.4291 H 0 0 0 0 0 0 0.3526 5.8721 -0.2306 H 0 0 0 0 0 0 -0.7162 3.5518 2.5259 H 0 0 0 0 0 0 -1.1369 1.1648 2.1361 H 0 0 0 0 0 0 -0.7312 0.1588 -0.1002 H 0 0 0 0 0 0 0.5468 3.9811 -1.5987 H 0 0 0 0 0 0 3.5560 7.5594 2.0131 H 0 0 0 0 0 0 3.0835 8.1767 -2.2485 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 17 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC01421981 > 2_R_17_4_1_3 > 12.8345 > 0.000158009 > 1 > 2_R_17_4_1_3 > 2_R_17_4_1_3 > ZINC01421981-442 $$$$ ZINC01423995 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.2736 6.6122 -0.0457 C 0 0 0 0 0 0 3.1035 5.3630 -0.0434 C 0 0 0 0 0 0 2.6691 4.0539 -0.0246 C 0 0 0 0 0 0 4.0123 2.9292 -0.0315 S 0 0 0 0 0 0 5.1030 4.2995 -0.0603 C 0 0 0 0 0 0 4.4983 5.4816 -0.0620 N 0 0 0 0 0 0 6.4707 4.1485 -0.0775 N 0 0 0 0 0 0 1.3035 3.5267 -0.0014 C 0 0 0 0 0 0 0.3106 4.2545 0.0125 O 0 0 0 0 0 0 1.2486 2.1849 0.0027 O 0 0 0 0 0 0 -0.0149 1.5383 0.0238 C 0 0 0 0 0 0 0.0802 0.0183 0.0091 C 0 0 0 0 0 0 1.3294 -0.6332 -0.1181 C 0 0 0 0 0 0 1.4025 -2.0398 -0.1339 C 0 0 0 0 0 0 0.2278 -2.8071 -0.0245 C 0 0 0 0 0 0 -1.0193 -2.1657 0.0994 C 0 0 0 0 0 0 -1.0965 -0.7591 0.1156 C 0 0 0 0 0 0 -2.6458 -0.0089 0.2656 Cl 0 0 0 0 0 0 1.6448 6.6680 0.8430 H 0 0 0 0 0 0 2.8934 7.5089 -0.0660 H 0 0 0 0 0 0 1.6183 6.6469 -0.9161 H 0 0 0 0 0 0 6.8784 3.2560 0.1522 H 0 0 0 0 0 0 7.0390 4.9639 0.0928 H 0 0 0 0 0 0 -0.6010 1.8580 -0.8392 H 0 0 0 0 0 0 -0.5599 1.8463 0.9175 H 0 0 0 0 0 0 2.2418 -0.0611 -0.2049 H 0 0 0 0 0 0 2.3613 -2.5296 -0.2308 H 0 0 0 0 0 0 0.2821 -3.8863 -0.0368 H 0 0 0 0 0 0 -1.9223 -2.7529 0.1819 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 M END > ZINC01423995 > -22.576 > 8.21281e-05 > 1 > ZINC01423995-443 $$$$ ZINC01424773 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 4.8018 3.8303 1.0577 C 0 0 0 0 0 0 4.7575 4.6549 2.3342 C 0 0 0 0 0 0 5.8903 4.6810 3.1752 C 0 0 0 0 0 0 5.8770 5.4348 4.3633 C 0 0 0 0 0 0 4.7319 6.1708 4.7153 C 0 0 0 0 0 0 3.5978 6.1502 3.8822 C 0 0 0 0 0 0 3.5963 5.3859 2.6895 C 0 0 0 0 0 0 2.4875 5.3431 1.8007 N 0 0 0 0 0 0 1.1884 5.6017 2.0261 C 0 0 0 0 0 0 0.7191 5.9688 3.1009 O 0 0 0 0 0 0 0.2581 5.4027 0.8273 C 0 0 0 0 0 0 0.4119 4.0820 0.2353 N 0 0 0 0 0 0 -0.3245 2.9409 0.4930 C 0 0 0 0 0 0 0.2102 1.9759 -0.3059 C 0 0 0 0 0 0 1.2695 2.5855 -1.0246 C 0 0 0 0 0 0 1.3937 3.8647 -0.6836 N 0 0 0 0 0 0 -0.2238 0.5814 -0.4038 N 0 3 0 0 0 0 0.3889 -0.1527 -1.1699 O 0 0 0 0 0 0 -1.1738 0.2341 0.2887 O 0 5 0 0 0 0 4.7231 7.1041 6.1660 Cl 0 0 0 0 0 0 4.6849 4.4715 0.1834 H 0 0 0 0 0 0 5.7488 3.2993 0.9582 H 0 0 0 0 0 0 4.0024 3.0884 1.0537 H 0 0 0 0 0 0 6.7782 4.1233 2.9154 H 0 0 0 0 0 0 6.7457 5.4534 5.0050 H 0 0 0 0 0 0 2.7413 6.7374 4.1767 H 0 0 0 0 0 0 2.6716 4.9694 0.8782 H 0 0 0 0 0 0 0.4634 6.1641 0.0739 H 0 0 0 0 0 0 -0.7783 5.5329 1.1411 H 0 0 0 0 0 0 -1.1415 2.9071 1.1996 H 0 0 0 0 0 0 1.9355 2.1519 -1.7571 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC01424773 > 3.01263 > 0.000104887 > 1 > ZINC01424773-444 $$$$ ZINC01424785 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 4.8109 5.8399 -2.2487 C 0 0 0 0 0 0 3.8771 5.7775 -1.0268 C 0 0 2 0 0 0 4.4324 5.2979 -0.2184 H 0 0 0 0 0 0 2.6183 4.9342 -1.2876 C 0 0 0 0 0 0 2.1539 4.8664 -2.4243 O 0 0 0 0 0 0 2.0796 4.3372 -0.2122 N 0 0 0 0 0 0 0.9316 3.5048 -0.1090 C 0 0 0 0 0 0 0.2239 2.9590 -1.2092 C 0 0 0 0 0 0 -0.8996 2.1377 -0.9904 C 0 0 0 0 0 0 -1.3231 1.8514 0.3208 C 0 0 0 0 0 0 -0.6192 2.3839 1.4177 C 0 0 0 0 0 0 0.5036 3.2040 1.2002 C 0 0 0 0 0 0 1.1832 3.7107 2.2568 F 0 0 0 0 0 0 -1.5736 1.6184 -2.0421 F 0 0 0 0 0 0 3.5105 7.1183 -0.5911 N 0 0 0 0 0 0 2.6967 8.0418 -1.2255 C 0 0 0 0 0 0 2.6987 9.1415 -0.4221 C 0 0 0 0 0 0 3.5355 8.8342 0.6802 C 0 0 0 0 0 0 4.0265 7.6045 0.5690 N 0 0 0 0 0 0 1.9821 10.3965 -0.6540 N 0 3 0 0 0 0 2.1001 11.2833 0.1834 O 0 0 0 0 0 0 1.3057 10.4833 -1.6728 O 0 5 0 0 0 0 5.7265 6.3811 -2.0098 H 0 0 0 0 0 0 5.0933 4.8396 -2.5782 H 0 0 0 0 0 0 4.3368 6.3428 -3.0924 H 0 0 0 0 0 0 2.5223 4.5454 0.6730 H 0 0 0 0 0 0 0.5188 3.1459 -2.2299 H 0 0 0 0 0 0 -2.1854 1.2206 0.4795 H 0 0 0 0 0 0 -0.9366 2.1648 2.4262 H 0 0 0 0 0 0 2.2006 7.8458 -2.1659 H 0 0 0 0 0 0 3.7956 9.4465 1.5318 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 15 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC01424785 > 2_R_15_4_1_3 > -0.156319 > 0.000156116 > 1 > 2_R_15_4_1_3 > 2_R_15_4_1_3 > ZINC01424785-445 $$$$ ZINC01428112 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.8833 2.4251 -4.5502 C 0 0 0 0 0 0 -3.6968 2.7341 -3.8561 C 0 0 0 0 0 0 -3.3679 2.0348 -2.6693 C 0 0 0 0 0 0 -4.2458 1.0439 -2.1846 C 0 0 0 0 0 0 -5.4303 0.7374 -2.8792 C 0 0 0 0 0 0 -5.7480 1.4269 -4.0636 C 0 0 0 0 0 0 -7.4467 0.9893 -5.0629 Br 0 0 0 0 0 0 -3.9414 0.3803 -1.0430 F 0 0 0 0 0 0 -2.2067 2.2823 -1.8934 N 0 0 0 0 0 0 -1.0581 2.8875 -2.2370 C 0 0 0 0 0 0 -0.8306 3.3763 -3.3416 O 0 0 0 0 0 0 0.0201 2.9496 -1.1522 C 0 0 0 0 0 0 0.2877 1.6403 -0.5779 N 0 0 0 0 0 0 1.2080 0.6952 -0.9861 C 0 0 0 0 0 0 1.0866 -0.3795 -0.1511 C 0 0 0 0 0 0 0.0491 0.0033 0.7484 C 0 0 0 0 0 0 -0.4329 1.2160 0.4854 N 0 0 0 0 0 0 -0.4265 -0.8707 1.8423 N 0 3 0 0 0 0 -1.3296 -0.4596 2.5644 O 0 0 0 0 0 0 0.1111 -1.9673 1.9699 O 0 5 0 0 0 0 -5.1334 2.9562 -5.4572 H 0 0 0 0 0 0 -3.0599 3.5130 -4.2480 H 0 0 0 0 0 0 -6.0945 -0.0256 -2.5027 H 0 0 0 0 0 0 -2.2044 1.8543 -0.9737 H 0 0 0 0 0 0 -0.2927 3.6357 -0.3641 H 0 0 0 0 0 0 0.9444 3.3459 -1.5741 H 0 0 0 0 0 0 1.8639 0.8650 -1.8290 H 0 0 0 0 0 0 1.6438 -1.3045 -0.1668 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC01428112 > 21.23 > 0.000137108 > 1 > ZINC01428112-446 $$$$ ZINC01428114 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -3.0882 0.7144 5.7844 C 0 0 0 0 0 0 -2.0074 1.5735 5.1568 C 0 0 0 0 0 0 -1.6358 1.3730 3.8107 C 0 0 0 0 0 0 -0.6354 2.1690 3.2122 C 0 0 0 0 0 0 0.0069 3.1656 3.9856 C 0 0 0 0 0 0 -0.3632 3.3667 5.3289 C 0 0 0 0 0 0 -1.3679 2.5765 5.9155 C 0 0 0 0 0 0 -1.8760 2.8906 7.8464 Br 0 0 0 0 0 0 -0.3157 1.8917 1.8565 N 0 0 0 0 0 0 0.3674 2.6257 0.9603 C 0 0 0 0 0 0 0.8643 3.7278 1.1823 O 0 0 0 0 0 0 0.5085 2.0077 -0.4328 C 0 0 0 0 0 0 -0.7836 1.6743 -1.0125 N 0 0 0 0 0 0 -1.5564 2.4284 -1.8733 C 0 0 0 0 0 0 -2.6863 1.7093 -2.1441 C 0 0 0 0 0 0 -2.5172 0.5129 -1.3882 C 0 0 0 0 0 0 -1.3743 0.4954 -0.7055 N 0 0 0 0 0 0 -3.5219 -0.5716 -1.3675 N 0 3 0 0 0 0 -3.3189 -1.5359 -0.6358 O 0 0 0 0 0 0 -4.5143 -0.4441 -2.0790 O 0 5 0 0 0 0 -2.6888 0.1713 6.6416 H 0 0 0 0 0 0 -3.9136 1.3379 6.1295 H 0 0 0 0 0 0 -3.4859 -0.0137 5.0773 H 0 0 0 0 0 0 -2.1282 0.6029 3.2342 H 0 0 0 0 0 0 0.7901 3.7851 3.5757 H 0 0 0 0 0 0 0.1271 4.1296 5.9149 H 0 0 0 0 0 0 -0.7162 1.0477 1.4664 H 0 0 0 0 0 0 1.1230 1.1085 -0.3752 H 0 0 0 0 0 0 1.0240 2.7057 -1.0937 H 0 0 0 0 0 0 -1.2402 3.4040 -2.2165 H 0 0 0 0 0 0 -3.5165 1.9830 -2.7781 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC01428114 > 29.8517 > 0.000152213 > 1 > ZINC01428114-447 $$$$ ZINC01428141 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.2452 1.7409 0.9231 C 0 0 0 0 0 0 0.2585 1.1534 0.1089 C 0 0 0 0 0 0 -0.6187 1.9645 -0.6430 C 0 0 0 0 0 0 -0.4886 3.3682 -0.5816 C 0 0 0 0 0 0 0.5085 3.9677 0.2261 C 0 0 0 0 0 0 1.3655 3.1420 0.9841 C 0 0 0 0 0 0 0.6884 5.3722 0.3491 N 0 0 0 0 0 0 0.2503 6.3695 -0.4394 C 0 0 0 0 0 0 -0.4189 6.2169 -1.4587 O 0 0 0 0 0 0 0.6433 7.7833 -0.0044 C 0 0 0 0 0 0 2.0841 7.9282 0.1349 N 0 0 0 0 0 0 2.9888 8.4162 -0.7871 C 0 0 0 0 0 0 4.2276 8.3598 -0.2132 C 0 0 0 0 0 0 3.9795 7.8096 1.0778 C 0 0 0 0 0 0 2.6905 7.5467 1.2838 N 0 0 0 0 0 0 5.0539 7.5529 2.0605 N 0 3 0 0 0 0 4.7520 7.0160 3.1222 O 0 0 0 0 0 0 6.1967 7.8826 1.7562 O 0 5 0 0 0 0 -1.6924 1.3431 -1.5252 C 0 0 0 0 0 0 -1.9167 0.0705 -1.1945 F 0 0 0 0 0 0 -2.8369 2.0155 -1.4023 F 0 0 0 0 0 0 -1.2990 1.3902 -2.7971 F 0 0 0 0 0 0 1.9106 1.1158 1.5012 H 0 0 0 0 0 0 0.1718 0.0775 0.0627 H 0 0 0 0 0 0 -1.1768 3.9614 -1.1645 H 0 0 0 0 0 0 2.1288 3.5760 1.6150 H 0 0 0 0 0 0 1.2980 5.6843 1.0951 H 0 0 0 0 0 0 0.2833 8.5062 -0.7375 H 0 0 0 0 0 0 0.1616 8.0230 0.9443 H 0 0 0 0 0 0 2.6776 8.7588 -1.7646 H 0 0 0 0 0 0 5.1748 8.6577 -0.6379 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC01428141 > 36.762 > 0.000163216 > 1 > ZINC01428141-448 $$$$ ZINC01428144 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -6.4812 2.8592 2.9170 C 0 0 0 0 0 0 -6.5174 2.6332 1.4409 C 0 0 0 0 0 0 -7.1844 3.3118 0.4596 C 0 0 0 0 0 0 -6.8155 2.6386 -0.7402 C 0 0 0 0 0 0 -5.9826 1.6250 -0.5212 N 0 0 0 0 0 0 -5.8122 1.6150 0.8208 N 0 0 0 0 0 0 -4.9407 0.6121 1.4157 C 0 0 0 0 0 0 -3.5055 1.1239 1.5433 C 0 0 0 0 0 0 -2.9805 1.1738 2.6538 O 0 0 0 0 0 0 -2.9192 1.5042 0.3943 N 0 0 0 0 0 0 -1.6175 2.0297 0.1682 C 0 0 0 0 0 0 -0.5467 1.8963 1.0859 C 0 0 0 0 0 0 0.7202 2.4329 0.7834 C 0 0 0 0 0 0 0.9326 3.1005 -0.4375 C 0 0 0 0 0 0 -0.1228 3.2274 -1.3591 C 0 0 0 0 0 0 -1.3899 2.6909 -1.0585 C 0 0 0 0 0 0 0.1350 4.0399 -2.8584 Cl 0 0 0 0 0 0 -7.3063 3.0487 -2.0730 N 0 3 0 0 0 0 -6.8944 2.4394 -3.0557 O 0 0 0 0 0 0 -8.0979 3.9857 -2.1264 O 0 5 0 0 0 0 -7.0169 3.7694 3.1868 H 0 0 0 0 0 0 -6.9435 2.0279 3.4495 H 0 0 0 0 0 0 -5.4546 2.9596 3.2718 H 0 0 0 0 0 0 -7.8375 4.1654 0.5640 H 0 0 0 0 0 0 -4.9552 -0.2922 0.8059 H 0 0 0 0 0 0 -5.3262 0.3373 2.3979 H 0 0 0 0 0 0 -3.5363 1.4730 -0.4072 H 0 0 0 0 0 0 -0.6700 1.3803 2.0267 H 0 0 0 0 0 0 1.5305 2.3289 1.4903 H 0 0 0 0 0 0 1.9039 3.5122 -0.6702 H 0 0 0 0 0 0 -2.1859 2.7991 -1.7806 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC01428144 > 30.4876 > 0.000103274 > 1 > ZINC01428144-449 $$$$ ZINC01428145 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.9239 2.5668 -4.4723 C 0 0 0 0 0 0 -3.6815 2.8184 -3.8604 C 0 0 0 0 0 0 -3.3026 2.1066 -2.6972 C 0 0 0 0 0 0 -4.1896 1.1538 -2.1428 C 0 0 0 0 0 0 -5.4364 0.9043 -2.7613 C 0 0 0 0 0 0 -5.7985 1.6101 -3.9244 C 0 0 0 0 0 0 -6.5357 -0.2609 -2.1133 Cl 0 0 0 0 0 0 -3.7328 0.2877 -0.7122 Cl 0 0 0 0 0 0 -2.0723 2.3307 -2.0237 N 0 0 0 0 0 0 -0.8934 2.7415 -2.5182 C 0 0 0 0 0 0 -0.7098 3.0844 -3.6843 O 0 0 0 0 0 0 0.2754 2.7705 -1.5286 C 0 0 0 0 0 0 0.3535 1.5459 -0.7450 N 0 0 0 0 0 0 1.0817 0.4022 -1.0068 C 0 0 0 0 0 0 0.8137 -0.4901 -0.0070 C 0 0 0 0 0 0 -0.1054 0.2042 0.8325 C 0 0 0 0 0 0 -0.3799 1.4278 0.3858 N 0 0 0 0 0 0 -0.6835 -0.3920 2.0560 N 0 3 0 0 0 0 -1.4750 0.2790 2.7112 O 0 0 0 0 0 0 -0.3356 -1.5315 2.3535 O 0 5 0 0 0 0 -5.2059 3.1114 -5.3623 H 0 0 0 0 0 0 -3.0329 3.5663 -4.2938 H 0 0 0 0 0 0 -6.7522 1.4169 -4.3939 H 0 0 0 0 0 0 -2.0296 2.0017 -1.0644 H 0 0 0 0 0 0 0.1650 3.6237 -0.8582 H 0 0 0 0 0 0 1.2125 2.9053 -2.0700 H 0 0 0 0 0 0 1.7186 0.3180 -1.8767 H 0 0 0 0 0 0 1.2012 -1.4902 0.1182 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC01428145 > 34.808 > 0.000203005 > 1 > ZINC01428145-450 $$$$ ZINC01428147 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.1811 0.4761 -1.0893 C 0 0 0 0 0 0 -4.4405 1.3594 -2.3002 C 0 0 0 0 0 0 -5.5816 1.1183 -3.0944 C 0 0 0 0 0 0 -5.8465 1.9189 -4.2207 C 0 0 0 0 0 0 -4.9737 2.9685 -4.5576 C 0 0 0 0 0 0 -3.8331 3.2161 -3.7710 C 0 0 0 0 0 0 -3.5514 2.4096 -2.6411 C 0 0 0 0 0 0 -2.4260 2.6208 -1.7992 N 0 0 0 0 0 0 -1.2760 3.2771 -2.0287 C 0 0 0 0 0 0 -1.0008 3.8778 -3.0650 O 0 0 0 0 0 0 -0.2602 3.2456 -0.8829 C 0 0 0 0 0 0 0.0233 1.8873 -0.4402 N 0 0 0 0 0 0 1.1057 1.0910 -0.7590 C 0 0 0 0 0 0 0.9359 -0.1054 -0.1207 C 0 0 0 0 0 0 -0.3007 0.0507 0.5698 C 0 0 0 0 0 0 -0.8453 1.2503 0.3811 N 0 0 0 0 0 0 -0.9092 -1.0235 1.3826 N 0 3 0 0 0 0 -2.0321 -0.8350 1.8417 O 0 0 0 0 0 0 -0.2642 -2.0558 1.5408 O 0 5 0 0 0 0 -5.3073 3.9552 -5.9326 Cl 0 0 0 0 0 0 -4.1727 1.0689 -0.1739 H 0 0 0 0 0 0 -4.9492 -0.2900 -0.9811 H 0 0 0 0 0 0 -3.2193 -0.0293 -1.1828 H 0 0 0 0 0 0 -6.2626 0.3176 -2.8449 H 0 0 0 0 0 0 -6.7212 1.7323 -4.8264 H 0 0 0 0 0 0 -3.1924 4.0379 -4.0522 H 0 0 0 0 0 0 -2.4338 2.1209 -0.9188 H 0 0 0 0 0 0 -0.6396 3.8270 -0.0418 H 0 0 0 0 0 0 0.6695 3.7164 -1.2047 H 0 0 0 0 0 0 1.8962 1.4381 -1.4103 H 0 0 0 0 0 0 1.5806 -0.9715 -0.1420 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC01428147 > 29.5127 > 0.00015419 > 1 > ZINC01428147-451 $$$$ ZINC01428826 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.7351 -0.3953 1.0969 C 0 0 0 0 0 0 1.7558 0.5116 0.4264 C 0 0 0 0 0 0 0.4382 0.3167 0.1195 C 0 0 0 0 0 0 0.0410 1.5373 -0.4986 C 0 0 0 0 0 0 1.0332 2.4201 -0.5658 N 0 0 0 0 0 0 2.0877 1.7849 -0.0066 N 0 0 0 0 0 0 3.3614 2.4829 0.0916 C 0 0 0 0 0 0 3.5205 3.1732 1.4474 C 0 0 0 0 0 0 4.5056 2.9242 2.1394 O 0 0 0 0 0 0 2.5366 4.0180 1.7960 N 0 0 0 0 0 0 2.3718 4.7765 2.9831 C 0 0 0 0 0 0 3.4200 5.0844 3.8843 C 0 0 0 0 0 0 3.1580 5.8578 5.0324 C 0 0 0 0 0 0 1.8571 6.3325 5.2838 C 0 0 0 0 0 0 0.8151 6.0380 4.3856 C 0 0 0 0 0 0 1.0744 5.2655 3.2387 C 0 0 0 0 0 0 0.0707 4.9841 2.3729 F 0 0 0 0 0 0 1.4885 7.4404 6.9307 Br 0 0 0 0 0 0 -1.3310 1.7748 -0.9957 N 0 3 0 0 0 0 -1.5848 2.8615 -1.5065 O 0 0 0 0 0 0 -2.1481 0.8668 -0.8696 O 0 5 0 0 0 0 3.5408 -0.6698 0.4158 H 0 0 0 0 0 0 3.1786 0.0850 1.9700 H 0 0 0 0 0 0 2.2523 -1.3136 1.4315 H 0 0 0 0 0 0 -0.1681 -0.5577 0.3033 H 0 0 0 0 0 0 4.1728 1.7708 -0.0609 H 0 0 0 0 0 0 3.4351 3.2231 -0.7062 H 0 0 0 0 0 0 1.7495 4.0439 1.1572 H 0 0 0 0 0 0 4.4306 4.7451 3.7133 H 0 0 0 0 0 0 3.9566 6.0908 5.7217 H 0 0 0 0 0 0 -0.1823 6.4048 4.5750 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC01428826 > 16.9405 > 0.000160454 > 1 > ZINC01428826-452 $$$$ ZINC01429405 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.4160 5.2706 0.9812 C 0 0 0 0 0 0 -2.6047 3.8710 0.4948 C 0 0 0 0 0 0 -1.7003 2.8559 0.3535 C 0 0 0 0 0 0 -2.4752 1.7661 -0.1370 C 0 0 0 0 0 0 -3.7597 2.0788 -0.2841 N 0 0 0 0 0 0 -3.8339 3.3768 0.0904 N 0 0 0 0 0 0 -5.1232 4.0518 0.0504 C 0 0 0 0 0 0 -5.8746 3.9017 1.3737 C 0 0 0 0 0 0 -6.2050 4.9080 1.9978 O 0 0 0 0 0 0 -6.1104 2.6383 1.7700 N 0 0 0 0 0 0 -6.7640 2.1612 2.9387 C 0 0 0 0 0 0 -7.6449 2.9482 3.7203 C 0 0 0 0 0 0 -8.2660 2.3992 4.8591 C 0 0 0 0 0 0 -8.0224 1.0631 5.2259 C 0 0 0 0 0 0 -7.1563 0.2697 4.4470 C 0 0 0 0 0 0 -6.5352 0.8177 3.3073 C 0 0 0 0 0 0 -6.8487 -1.3738 4.8772 Cl 0 0 0 0 0 0 -8.6264 0.5489 6.3235 F 0 0 0 0 0 0 -1.8965 0.4374 -0.4284 N 0 3 0 0 0 0 -2.6535 -0.4571 -0.7936 O 0 0 0 0 0 0 -0.6858 0.2970 -0.2806 O 0 5 0 0 0 0 -1.4041 5.4210 1.3576 H 0 0 0 0 0 0 -2.5845 5.9878 0.1776 H 0 0 0 0 0 0 -3.1099 5.4999 1.7910 H 0 0 0 0 0 0 -0.6419 2.8701 0.5676 H 0 0 0 0 0 0 -4.9709 5.1080 -0.1730 H 0 0 0 0 0 0 -5.7243 3.6407 -0.7617 H 0 0 0 0 0 0 -5.6847 1.9405 1.1724 H 0 0 0 0 0 0 -7.8662 3.9738 3.4641 H 0 0 0 0 0 0 -8.9346 3.0025 5.4548 H 0 0 0 0 0 0 -5.8755 0.1923 2.7238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC01429405 > 31.663 > 0.000105784 > 1 > ZINC01429405-453 $$$$ ZINC01429834 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.8860 7.0235 -1.7883 C 0 0 0 0 0 0 -1.5938 6.6419 -0.5286 C 0 0 0 0 0 0 -1.6736 7.2714 0.6792 C 0 0 0 0 0 0 -2.4797 6.4354 1.5070 C 0 0 0 0 0 0 -2.8730 5.3479 0.8421 N 0 0 0 0 0 0 -2.3383 5.4794 -0.3977 N 0 0 0 0 0 0 -2.5814 4.4355 -1.3830 C 0 0 0 0 0 0 -1.4029 3.4650 -1.4704 C 0 0 0 0 0 0 -0.7832 3.3678 -2.5272 O 0 0 0 0 0 0 -1.1154 2.7882 -0.3470 N 0 0 0 0 0 0 -0.0793 1.8531 -0.0903 C 0 0 0 0 0 0 0.6675 1.1884 -1.0933 C 0 0 0 0 0 0 1.6697 0.2656 -0.7329 C 0 0 0 0 0 0 1.9292 -0.0044 0.6248 C 0 0 0 0 0 0 1.1817 0.6477 1.6243 C 0 0 0 0 0 0 0.1807 1.5697 1.2658 C 0 0 0 0 0 0 -0.5391 2.1942 2.2292 F 0 0 0 0 0 0 -2.8387 6.7168 2.9144 N 0 3 0 0 0 0 -2.4365 7.7514 3.4339 O 0 0 0 0 0 0 -3.5324 5.8915 3.5023 O 0 5 0 0 0 0 -0.7900 9.0367 1.1275 Br 0 0 0 0 0 0 -0.1731 6.2534 -2.0846 H 0 0 0 0 0 0 -1.5932 7.1642 -2.6056 H 0 0 0 0 0 0 -0.3341 7.9550 -1.6608 H 0 0 0 0 0 0 -2.7554 4.8965 -2.3559 H 0 0 0 0 0 0 -3.4895 3.8888 -1.1248 H 0 0 0 0 0 0 -1.6649 3.0385 0.4659 H 0 0 0 0 0 0 0.4863 1.3641 -2.1430 H 0 0 0 0 0 0 2.2381 -0.2372 -1.5025 H 0 0 0 0 0 0 2.6978 -0.7126 0.8992 H 0 0 0 0 0 0 1.3720 0.4434 2.6674 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC01429834 > 32.8732 > 0.000113969 > 1 > ZINC01429834-454 $$$$ ZINC01429856 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -6.7476 3.8117 -1.7449 C 0 0 0 0 0 0 -6.6612 3.0032 -0.4912 C 0 0 0 0 0 0 -7.2165 3.1980 0.7397 C 0 0 0 0 0 0 -6.7755 2.1090 1.5475 C 0 0 0 0 0 0 -5.9866 1.2888 0.8506 N 0 0 0 0 0 0 -5.9298 1.8293 -0.3931 N 0 0 0 0 0 0 -5.1360 1.1622 -1.4148 C 0 0 0 0 0 0 -3.7175 1.7289 -1.4742 C 0 0 0 0 0 0 -3.3526 2.3266 -2.4842 O 0 0 0 0 0 0 -2.9679 1.5428 -0.3731 N 0 0 0 0 0 0 -1.6308 1.9490 -0.1072 C 0 0 0 0 0 0 -0.7037 2.3087 -1.1164 C 0 0 0 0 0 0 0.6096 2.6868 -0.7739 C 0 0 0 0 0 0 1.0121 2.7031 0.5749 C 0 0 0 0 0 0 0.1012 2.3366 1.5817 C 0 0 0 0 0 0 -1.2117 1.9581 1.2414 C 0 0 0 0 0 0 0.4867 2.3464 2.8790 F 0 0 0 0 0 0 -7.1224 1.9058 2.9709 N 0 3 0 0 0 0 -7.9484 2.6459 3.4921 O 0 0 0 0 0 0 -6.5600 0.9920 3.5683 O 0 5 0 0 0 0 -8.4039 4.7576 1.2442 Br 0 0 0 0 0 0 -5.7539 4.0665 -2.1153 H 0 0 0 0 0 0 -7.2714 3.2624 -2.5271 H 0 0 0 0 0 0 -7.2863 4.7439 -1.5735 H 0 0 0 0 0 0 -5.6234 1.2808 -2.3831 H 0 0 0 0 0 0 -5.0983 0.0914 -1.2096 H 0 0 0 0 0 0 -3.4609 1.1068 0.3946 H 0 0 0 0 0 0 -0.9729 2.2962 -2.1623 H 0 0 0 0 0 0 1.3094 2.9624 -1.5494 H 0 0 0 0 0 0 2.0182 2.9923 0.8412 H 0 0 0 0 0 0 -1.8912 1.6808 2.0337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC01429856 > 40.3711 > 0.000157195 > 1 > ZINC01429856-455 $$$$ ZINC01456023 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.8061 1.9390 1.3927 C 0 0 0 0 0 0 1.0144 3.3281 1.2987 C 0 0 0 0 0 0 2.2727 3.8329 0.8962 C 0 0 0 0 0 0 3.3214 2.9283 0.6166 C 0 0 0 0 0 0 3.1251 1.5306 0.7073 C 0 0 0 0 0 0 1.8541 1.0467 1.0951 C 0 0 0 0 0 0 4.2263 0.5928 0.4032 N 0 3 0 0 0 0 4.0117 -0.6094 0.5243 O 0 0 0 0 0 0 5.3011 1.0579 0.0384 O 0 5 0 0 0 0 2.5248 5.3103 0.8076 C 0 0 0 0 0 0 3.6348 5.7667 1.0686 O 0 0 0 0 0 0 1.4874 6.0283 0.3447 N 0 0 0 0 0 0 1.3788 7.4355 0.1585 C 0 0 0 0 0 0 2.2151 8.3784 0.8047 C 0 0 0 0 0 0 2.0437 9.7591 0.5855 C 0 0 0 0 0 0 1.0049 10.2179 -0.2659 C 0 0 0 0 0 0 0.1708 9.2806 -0.9096 C 0 0 0 0 0 0 0.3553 7.9015 -0.6936 C 0 0 0 0 0 0 -1.0959 9.8088 -1.9579 Cl 0 0 0 0 0 0 0.8019 11.5643 -0.4772 O 0 0 0 0 0 0 1.4362 12.4159 0.4695 C 0 0 0 0 0 0 2.8864 11.9562 0.6797 C 0 0 0 0 0 0 2.8898 10.6402 1.2207 O 0 0 0 0 0 0 -0.1558 1.5548 1.7020 H 0 0 0 0 0 0 0.2053 3.9974 1.5553 H 0 0 0 0 0 0 4.2903 3.3150 0.3294 H 0 0 0 0 0 0 1.6831 -0.0177 1.1733 H 0 0 0 0 0 0 0.6996 5.4746 0.0503 H 0 0 0 0 0 0 3.0023 8.0687 1.4762 H 0 0 0 0 0 0 -0.3013 7.2076 -1.1972 H 0 0 0 0 0 0 0.8838 12.4020 1.4102 H 0 0 0 0 0 0 1.4119 13.4395 0.0953 H 0 0 0 0 0 0 3.4014 12.6238 1.3706 H 0 0 0 0 0 0 3.4400 11.9731 -0.2603 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 23 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC01456023 > 32.2162 > 0.000186906 > 1 > ZINC01456023-456 $$$$ ZINC01456031 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.5042 -1.1216 0.4683 C 0 0 0 0 0 0 -2.4096 -0.2741 0.2132 C 0 0 0 0 0 0 -2.4247 1.0649 0.6694 C 0 0 0 0 0 0 -3.5604 1.5449 1.3593 C 0 0 0 0 0 0 -4.6667 0.7036 1.6218 C 0 0 0 0 0 0 -4.6237 -0.6361 1.1712 C 0 0 0 0 0 0 -5.8457 1.2139 2.3525 N 0 3 0 0 0 0 -6.7903 0.4511 2.5309 O 0 0 0 0 0 0 -5.8245 2.3738 2.7514 O 0 5 0 0 0 0 -1.2773 1.9939 0.3939 C 0 0 0 0 0 0 -1.4797 3.1935 0.2257 O 0 0 0 0 0 0 -0.0693 1.4107 0.4274 N 0 0 0 0 0 0 1.2269 1.9470 0.1852 C 0 0 0 0 0 0 1.4901 3.3215 -0.0337 C 0 0 0 0 0 0 2.8069 3.7656 -0.2555 C 0 0 0 0 0 0 3.8767 2.8533 -0.2589 C 0 0 0 0 0 0 3.6235 1.4712 -0.0615 C 0 0 0 0 0 0 2.3028 1.0290 0.1715 C 0 0 0 0 0 0 1.9980 -0.6573 0.4288 Cl 0 0 0 0 0 0 4.6512 0.5527 -0.0847 O 0 0 0 0 0 0 5.8575 1.0270 -0.6713 C 0 0 0 0 0 0 6.1861 2.4177 -0.1084 C 0 0 0 0 0 0 5.1519 3.3283 -0.4642 O 0 0 0 0 0 0 -3.4900 -2.1445 0.1190 H 0 0 0 0 0 0 -1.5696 -0.6609 -0.3469 H 0 0 0 0 0 0 -3.5812 2.5744 1.6911 H 0 0 0 0 0 0 -5.4590 -1.2958 1.3594 H 0 0 0 0 0 0 -0.0827 0.4220 0.6275 H 0 0 0 0 0 0 0.7057 4.0626 -0.0309 H 0 0 0 0 0 0 2.9995 4.8167 -0.4148 H 0 0 0 0 0 0 6.6602 0.3252 -0.4446 H 0 0 0 0 0 0 5.7546 1.0613 -1.7569 H 0 0 0 0 0 0 6.2927 2.3824 0.9768 H 0 0 0 0 0 0 7.1308 2.7794 -0.5147 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC01456031 > 23.7194 > 0.000106771 > 1 > ZINC01456031-457 $$$$ ZINC01471196 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.5217 3.7968 5.2345 C 0 0 0 0 0 0 -0.1324 3.3095 5.6640 C 0 0 0 0 0 0 0.4031 2.4115 4.7031 O 0 0 0 0 0 0 1.1066 2.8651 3.6440 C 0 0 0 0 0 0 1.3150 4.0661 3.4551 O 0 0 0 0 0 0 1.5753 1.7828 2.7703 C 0 0 0 0 0 0 2.3586 1.9026 1.6287 C 0 0 0 0 0 0 2.5340 0.6057 1.1727 N 0 0 0 0 0 0 1.8826 -0.2148 1.9938 C 0 0 0 0 0 0 1.2783 0.4252 2.9834 N 0 0 0 0 0 0 3.0777 0.3681 0.3533 H 0 0 0 0 0 0 3.0253 2.9663 0.8452 C 0 0 0 0 0 0 3.7730 2.6491 -0.0817 O 0 0 0 0 0 0 2.7616 4.2391 1.1575 N 0 0 0 0 0 0 3.3835 5.3596 0.5589 C 0 0 0 0 0 0 4.2721 6.1390 1.3339 C 0 0 0 0 0 0 4.9008 7.2642 0.7671 C 0 0 0 0 0 0 4.6384 7.6245 -0.5683 C 0 0 0 0 0 0 3.7345 6.8642 -1.3348 C 0 0 0 0 0 0 3.0981 5.7379 -0.7771 C 0 0 0 0 0 0 1.9449 4.8792 -1.7394 Cl 0 0 0 0 0 0 4.6100 5.7253 2.9783 Cl 0 0 0 0 0 0 -1.9518 4.4534 5.9904 H 0 0 0 0 0 0 -1.4718 4.3543 4.2990 H 0 0 0 0 0 0 -2.2027 2.9578 5.0913 H 0 0 0 0 0 0 -0.2106 2.7802 6.6137 H 0 0 0 0 0 0 0.5399 4.1522 5.8334 H 0 0 0 0 0 0 1.8518 -1.2882 1.8703 H 0 0 0 0 0 0 2.2370 4.4056 2.0142 H 0 0 0 0 0 0 5.5865 7.8506 1.3615 H 0 0 0 0 0 0 5.1222 8.4881 -1.0015 H 0 0 0 0 0 0 3.5181 7.1485 -2.3544 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 28 1 0 0 0 9 10 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 M END > ZINC01471196 > -10.0549 > 0.00015008 > 1 > ZINC01471196-458 $$$$ ZINC01471196 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.7718 3.1032 5.9375 C 0 0 0 0 0 0 -0.8510 3.8006 4.9327 C 0 0 0 0 0 0 -0.1593 2.8204 4.1709 O 0 0 0 0 0 0 0.7121 3.2148 3.2269 C 0 0 0 0 0 0 0.9566 4.3857 2.9531 O 0 0 0 0 0 0 1.3366 2.0508 2.5486 C 0 0 0 0 0 0 2.3223 1.9680 1.5917 C 0 0 0 0 0 0 1.6935 -0.1004 2.0926 C 0 0 0 0 0 0 0.9651 0.7584 2.8298 N 0 0 0 0 0 0 0.2488 0.5136 3.5089 H 0 0 0 0 0 0 3.1827 3.0088 0.9278 C 0 0 0 0 0 0 4.1546 2.6069 0.2923 O 0 0 0 0 0 0 2.8314 4.2971 1.0012 N 0 0 0 0 0 0 3.5983 5.3593 0.4656 C 0 0 0 0 0 0 4.2448 6.2458 1.3555 C 0 0 0 0 0 0 5.0058 7.3183 0.8528 C 0 0 0 0 0 0 5.1153 7.5166 -0.5372 C 0 0 0 0 0 0 4.4533 6.6473 -1.4261 C 0 0 0 0 0 0 3.6881 5.5729 -0.9322 C 0 0 0 0 0 0 2.8392 4.5638 -2.0521 Cl 0 0 0 0 0 0 4.1185 6.0169 3.0649 Cl 0 0 0 0 0 0 -2.3137 3.8369 6.5355 H 0 0 0 0 0 0 -2.5104 2.4794 5.4336 H 0 0 0 0 0 0 -1.2058 2.4732 6.6241 H 0 0 0 0 0 0 -0.1366 4.4367 5.4580 H 0 0 0 0 0 0 -1.4355 4.4426 4.2715 H 0 0 0 0 0 0 1.6297 -1.1787 2.1069 H 0 0 0 0 0 0 2.1030 4.5622 1.6583 H 0 0 0 0 0 0 5.5069 7.9904 1.5352 H 0 0 0 0 0 0 5.6998 8.3407 -0.9219 H 0 0 0 0 0 0 4.5248 6.8100 -2.4924 H 0 0 0 0 0 0 2.5304 0.6393 1.3458 N 0 3 0 0 0 0 3.2416 0.3097 0.6959 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 9 1 0 0 0 6 7 2 0 0 0 7 11 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 32 2 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC01471196 > 4.54396 > 0.000125481 > 1 > ZINC01471196-459 $$$$ ZINC01472288 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.8894 4.5453 -0.0196 C 0 0 0 0 0 0 2.1730 3.2999 0.5628 C 0 0 0 0 0 0 1.3999 2.1696 0.2285 C 0 0 0 0 0 0 0.3495 2.2524 -0.7290 C 0 0 0 0 0 0 0.0298 3.5414 -1.2445 C 0 0 0 0 0 0 0.8071 4.6647 -0.9059 C 0 0 0 0 0 0 -1.0508 3.7678 -2.0430 O 0 0 0 0 0 0 -0.3203 1.1179 -1.1029 N 0 0 0 0 0 0 -0.3206 -0.0664 -0.2309 C 0 0 0 0 0 0 0.3247 0.1495 1.1421 C 0 0 0 0 0 0 1.6574 0.8677 0.9561 C 0 0 0 0 0 0 -0.8851 0.7732 -2.7297 S 0 0 0 0 0 0 -0.8981 -0.6906 -2.8697 O 0 0 0 0 0 0 -2.1253 1.5479 -2.8874 O 0 0 0 0 0 0 0.4072 1.4230 -3.7936 C 0 0 0 0 0 0 0.1419 2.4941 -4.6705 C 0 0 0 0 0 0 1.1750 2.9988 -5.4865 C 0 0 0 0 0 0 2.4627 2.4293 -5.4265 C 0 0 0 0 0 0 2.7216 1.3532 -4.5538 C 0 0 0 0 0 0 1.6914 0.8467 -3.7354 C 0 0 0 0 0 0 3.9411 3.1555 -6.5926 Br 0 0 0 0 0 0 2.4754 5.4153 0.2396 H 0 0 0 0 0 0 2.9753 3.2207 1.2824 H 0 0 0 0 0 0 0.5567 5.6315 -1.3179 H 0 0 0 0 0 0 -1.6186 3.0026 -2.1386 H 0 0 0 0 0 0 -1.3456 -0.4225 -0.1162 H 0 0 0 0 0 0 0.2292 -0.8669 -0.7278 H 0 0 0 0 0 0 -0.3343 0.7511 1.7703 H 0 0 0 0 0 0 0.4636 -0.8033 1.6541 H 0 0 0 0 0 0 2.3493 0.2603 0.3716 H 0 0 0 0 0 0 2.1225 1.0551 1.9245 H 0 0 0 0 0 0 -0.8461 2.9306 -4.7042 H 0 0 0 0 0 0 0.9834 3.8248 -6.1558 H 0 0 0 0 0 0 3.7107 0.9209 -4.5148 H 0 0 0 0 0 0 1.8741 0.0238 -3.0599 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC01472288 > -8.97839 > 9.4535e-05 > 1 > ZINC01472288-460 $$$$ ZINC01472290 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.6636 5.9872 3.2410 C 0 0 0 0 0 0 3.6124 4.8127 4.0126 C 0 0 0 0 0 0 3.8247 3.5556 3.4109 C 0 0 0 0 0 0 4.0761 3.4678 2.0133 C 0 0 0 0 0 0 4.1635 4.6627 1.2531 C 0 0 0 0 0 0 3.9476 5.9104 1.8662 C 0 0 0 0 0 0 4.4807 4.6484 -0.0742 O 0 0 0 0 0 0 4.2296 2.2513 1.4352 N 0 0 0 0 0 0 4.8271 1.2123 2.2662 C 0 0 0 0 0 0 3.9557 0.9983 3.5078 C 0 0 0 0 0 0 3.8054 2.3109 4.2939 C 0 0 0 0 0 0 3.3335 1.7174 0.0384 S 0 0 0 0 0 0 3.0202 0.2952 0.2399 O 0 0 0 0 0 0 4.1124 2.1802 -1.1201 O 0 0 0 0 0 0 1.7931 2.5998 0.0555 C 0 0 0 0 0 0 1.4306 3.6399 -0.7625 C 0 0 0 0 0 0 0.1316 4.1488 -0.4630 C 0 0 0 0 0 0 -0.4529 3.4774 0.5770 C 0 0 0 0 0 0 0.5538 2.2118 1.2189 S 0 0 0 0 0 0 -1.9958 3.7463 1.2800 Cl 0 0 0 0 0 0 3.5030 6.9495 3.7053 H 0 0 0 0 0 0 3.4158 4.8810 5.0730 H 0 0 0 0 0 0 4.0115 6.8144 1.2783 H 0 0 0 0 0 0 4.6773 3.7756 -0.4058 H 0 0 0 0 0 0 4.9539 0.2798 1.7152 H 0 0 0 0 0 0 5.8320 1.5230 2.5560 H 0 0 0 0 0 0 2.9709 0.6604 3.1805 H 0 0 0 0 0 0 4.3540 0.2087 4.1458 H 0 0 0 0 0 0 2.8918 2.2915 4.8891 H 0 0 0 0 0 0 4.6351 2.4020 4.9957 H 0 0 0 0 0 0 2.0575 4.0466 -1.5431 H 0 0 0 0 0 0 -0.3162 4.9708 -1.0020 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 M END > ZINC01472290 > -27.7815 > 0.000112092 > 1 > ZINC01472290-461 $$$$ ZINC01489420 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.6078 3.2301 -0.0002 C 0 0 0 0 0 0 2.3595 3.8952 0.1254 O 0 0 0 0 0 0 1.2102 3.1366 0.0797 C 0 0 0 0 0 0 1.1898 1.7272 -0.0670 C 0 0 0 0 0 0 -0.0350 1.0332 -0.1035 C 0 0 0 0 0 0 -1.2515 1.7363 0.0067 C 0 0 0 0 0 0 -1.2437 3.1413 0.1506 C 0 0 0 0 0 0 -0.0140 3.8267 0.1870 C 0 0 0 0 0 0 -2.4106 3.8667 0.2576 O 0 0 0 0 0 0 -3.5946 3.2270 0.5325 C 0 0 0 0 0 0 -3.7247 1.8849 0.4217 C 0 0 0 0 0 0 -2.5778 1.0017 -0.0426 C 0 0 1 0 0 0 -2.5095 0.1919 0.6857 H 0 0 0 0 0 0 -2.8094 0.3910 -1.4206 C 0 0 0 0 0 0 -2.9160 -1.0045 -1.5884 C 0 0 0 0 0 0 -3.1256 -1.5200 -2.8784 C 0 0 0 0 0 0 -3.2251 -0.6160 -3.9517 C 0 0 0 0 0 0 -3.1251 0.7207 -3.8025 N 0 0 0 0 0 0 -2.9171 1.2088 -2.5646 C 0 0 0 0 0 0 -3.2781 -3.5114 -3.1775 Br 0 0 0 0 0 0 -4.9343 1.2148 0.7776 C 0 0 0 0 0 0 -5.9093 0.6721 1.0882 N 0 0 0 0 0 0 -4.5818 4.1132 0.9236 N 0 0 0 0 0 0 3.7636 2.5180 0.8113 H 0 0 0 0 0 0 3.6896 2.7128 -0.9571 H 0 0 0 0 0 0 4.4124 3.9639 0.0470 H 0 0 0 0 0 0 2.1007 1.1552 -0.1558 H 0 0 0 0 0 0 -0.0376 -0.0404 -0.2225 H 0 0 0 0 0 0 -0.0088 4.9009 0.2975 H 0 0 0 0 0 0 -2.8380 -1.6760 -0.7461 H 0 0 0 0 0 0 -3.3878 -0.9760 -4.9569 H 0 0 0 0 0 0 -2.8395 2.2833 -2.4837 H 0 0 0 0 0 0 -5.5279 3.8369 1.1538 H 0 0 0 0 0 0 -4.3967 5.1067 0.9662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 21 22 3 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC01489420 > 12_S_11_6_14_13 > 26.7325 > 5.90262e-05 > 1 > 12_S_11_6_14_13 > 12_S_11_6_14_13 > ZINC01489420-462 $$$$ ZINC01490012 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 3.0985 -2.3389 0.1443 C 0 0 0 0 0 0 1.6579 -1.8789 0.1448 C 0 0 0 0 0 0 0.6012 -2.8144 0.2063 C 0 0 0 0 0 0 -0.6884 -2.2633 0.2044 C 0 0 0 0 0 0 -0.8883 -0.9103 0.1475 C 0 0 0 0 0 0 0.2013 -0.0332 0.0896 C 0 0 0 0 0 0 1.4678 -0.5354 0.0900 N 0 0 0 0 0 0 0.0175 1.3322 0.0329 O 0 0 0 0 0 0 1.0977 2.1754 -0.0442 C 0 0 0 0 0 0 1.6808 2.6872 1.1335 C 0 0 0 0 0 0 2.7804 3.5643 1.0540 C 0 0 0 0 0 0 3.2947 3.9365 -0.2030 C 0 0 0 0 0 0 2.7083 3.4347 -1.3809 C 0 0 0 0 0 0 1.6087 2.5576 -1.3019 C 0 0 0 0 0 0 4.9661 5.2664 -0.3232 I 0 0 0 0 0 0 -2.3522 -0.6755 0.1632 C 0 0 0 0 0 0 -2.9302 0.4056 0.1249 O 0 0 0 0 0 0 -2.9126 -1.8973 0.2281 N 0 0 0 0 0 0 -2.0234 -2.9059 0.2573 C 0 0 0 0 0 0 -2.2530 -4.1110 0.3156 O 0 0 0 0 0 0 3.4936 -2.3309 1.1599 H 0 0 0 0 0 0 3.1858 -3.3496 -0.2542 H 0 0 0 0 0 0 3.7132 -1.6784 -0.4682 H 0 0 0 0 0 0 0.7604 -3.8828 0.2527 H 0 0 0 0 0 0 1.2867 2.3996 2.0968 H 0 0 0 0 0 0 3.2305 3.9512 1.9561 H 0 0 0 0 0 0 3.1032 3.7224 -2.3438 H 0 0 0 0 0 0 1.1593 2.1708 -2.2044 H 0 0 0 0 0 0 -3.9053 -2.0417 0.2524 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 M END > ZINC01490012 > -29.5172 > 0.000132908 > 1 > ZINC01490012-463 $$$$ ZINC01511591 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.5578 3.5230 0.8590 C 0 0 0 0 0 0 1.4659 2.0829 0.3975 C 0 0 0 0 0 0 2.6287 1.3904 0.0101 C 0 0 0 0 0 0 2.5423 0.0481 -0.4041 C 0 0 0 0 0 0 1.2980 -0.6194 -0.4425 C 0 0 0 0 0 0 0.1256 0.0736 -0.0365 C 0 0 0 0 0 0 0.2210 1.4229 0.3786 C 0 0 0 0 0 0 -1.2026 -0.6209 0.0253 C 0 0 0 0 0 0 -1.3028 -1.7073 0.5896 O 0 0 0 0 0 0 -2.1865 0.0299 -0.6173 N 0 0 0 0 0 0 -3.5589 -0.2991 -0.7024 C 0 0 0 0 0 0 -4.2571 0.2824 -1.7825 C 0 0 0 0 0 0 -5.6328 0.0250 -1.9360 C 0 0 0 0 0 0 -6.2792 -0.7950 -0.9985 C 0 0 0 0 0 0 -5.5153 -1.3214 0.0563 C 0 0 0 0 0 0 -4.1992 -1.0681 0.2042 N 0 0 0 0 0 0 -8.2515 -1.1969 -1.1632 Br 0 0 0 0 0 0 1.2540 -2.0049 -0.9434 N 0 3 0 0 0 0 2.0591 -2.8022 -0.4748 O 0 0 0 0 0 0 0.4825 -2.2548 -1.8651 O 0 5 0 0 0 0 1.7220 3.5626 1.9363 H 0 0 0 0 0 0 2.3840 4.0384 0.3679 H 0 0 0 0 0 0 0.6408 4.0673 0.6316 H 0 0 0 0 0 0 3.5914 1.8818 0.0313 H 0 0 0 0 0 0 3.4357 -0.4795 -0.7072 H 0 0 0 0 0 0 -0.6623 1.9470 0.7168 H 0 0 0 0 0 0 -1.8925 0.8416 -1.1313 H 0 0 0 0 0 0 -3.7551 0.9078 -2.5057 H 0 0 0 0 0 0 -6.1853 0.4505 -2.7605 H 0 0 0 0 0 0 -5.9720 -1.9526 0.8043 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC01511591 > -18.5636 > 0.000108851 > 1 > ZINC01511591-464 $$$$ ZINC01513829 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.1185 0.9848 -1.0859 C 0 0 0 0 0 0 -1.0661 1.6346 -1.4786 C 0 0 0 0 0 0 -1.1815 3.0319 -1.3449 C 0 0 0 0 0 0 -0.1147 3.7961 -0.8167 C 0 0 0 0 0 0 1.0761 3.1328 -0.4254 C 0 0 0 0 0 0 1.1885 1.7330 -0.5602 C 0 0 0 0 0 0 2.1517 3.8728 0.0976 C 0 0 0 0 0 0 2.0455 5.2679 0.2352 C 0 0 0 0 0 0 0.8673 5.9494 -0.1411 C 0 0 0 0 0 0 -0.2223 5.2038 -0.6789 C 0 0 0 0 0 0 -1.3786 5.8193 -1.0849 O 0 0 0 0 0 0 0.8632 7.4145 0.0523 C 0 0 0 0 0 0 -0.2107 8.1320 0.0333 N 0 0 0 0 0 0 -0.1570 9.5053 0.2020 N 0 0 0 0 0 0 0.3682 10.1027 1.3000 C 0 0 0 0 0 0 0.9353 9.5285 2.2318 O 0 0 0 0 0 0 0.2167 11.6103 1.3046 C 0 0 0 0 0 0 -0.6567 12.0091 -0.2088 S 0 0 0 0 0 0 -0.7643 10.3327 -0.6997 C 0 0 0 0 0 0 -1.5285 9.9055 -2.1229 S 0 0 0 0 0 0 0.2063 -0.0871 -1.1888 H 0 0 0 0 0 0 -1.8891 1.0636 -1.8833 H 0 0 0 0 0 0 -2.0980 3.5154 -1.6515 H 0 0 0 0 0 0 2.0947 1.2258 -0.2624 H 0 0 0 0 0 0 3.0621 3.3739 0.3972 H 0 0 0 0 0 0 2.8841 5.8125 0.6451 H 0 0 0 0 0 0 -1.3456 6.7627 -0.9849 H 0 0 0 0 0 0 1.8268 7.8961 0.2268 H 0 0 0 0 0 0 1.1941 12.0917 1.3239 H 0 0 0 0 0 0 -0.3558 11.9314 2.1746 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC01513829 > 33.5891 > 0.000103406 > 1 > ZINC01513829-465 $$$$ ZINC01514754 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.3146 6.0209 5.5053 C 0 0 0 0 0 0 2.7091 5.5646 4.1717 N 0 0 0 0 0 0 1.8198 4.7530 3.4179 C 0 0 0 0 0 0 2.2022 4.3416 2.1828 C 0 0 0 0 0 0 3.5054 4.6913 1.6128 C 0 0 0 0 0 0 3.8918 4.2985 0.5154 O 0 0 0 0 0 0 4.2497 5.4737 2.4158 N 0 0 0 0 0 0 5.1511 5.7499 2.0659 H 0 0 0 0 0 0 3.9236 5.9286 3.6535 C 0 0 0 0 0 0 4.7182 6.6400 4.2653 O 0 0 0 0 0 0 1.1539 3.5903 1.6530 N 0 0 0 0 0 0 0.2340 3.5811 2.6417 C 0 0 0 0 0 0 0.5555 4.2694 3.7386 N 0 0 0 0 0 0 1.0437 2.9279 0.3589 C 0 0 0 0 0 0 -0.2550 3.2989 -0.3542 C 0 0 0 0 0 0 -0.3633 4.5401 -1.0305 C 0 0 0 0 0 0 -1.5562 4.8854 -1.6942 C 0 0 0 0 0 0 -2.6522 4.0041 -1.6901 C 0 0 0 0 0 0 -2.5555 2.7740 -1.0151 C 0 0 0 0 0 0 -1.3672 2.4190 -0.3480 C 0 0 0 0 0 0 -1.3192 0.9045 0.4835 Cl 0 0 0 0 0 0 0.9450 5.6693 -1.0550 Cl 0 0 0 0 0 0 3.0441 5.7002 6.2501 H 0 0 0 0 0 0 2.2592 7.1098 5.5326 H 0 0 0 0 0 0 1.3424 5.6324 5.8087 H 0 0 0 0 0 0 -0.7089 3.0601 2.5530 H 0 0 0 0 0 0 1.1336 1.8539 0.5141 H 0 0 0 0 0 0 1.8795 3.1928 -0.2840 H 0 0 0 0 0 0 -1.6287 5.8340 -2.2069 H 0 0 0 0 0 0 -3.5662 4.2731 -2.1997 H 0 0 0 0 0 0 -3.3986 2.0979 -1.0049 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 13 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 M END > ZINC01514754 > -27.8608 > 0.000181683 > 1 > ZINC01514754-466 $$$$ ZINC01514754 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.3209 6.1187 5.4678 C 0 0 0 0 0 0 2.6911 5.6506 4.1281 N 0 0 0 0 0 0 1.8375 4.7864 3.3957 C 0 0 0 0 0 0 2.1708 4.3566 2.1617 C 0 0 0 0 0 0 3.4771 4.7764 1.5613 C 0 0 0 0 0 0 3.8628 4.3791 0.4682 O 0 0 0 0 0 0 4.1905 5.6102 2.3390 N 0 0 0 0 0 0 5.0708 5.9263 1.9625 H 0 0 0 0 0 0 3.8701 6.0679 3.5731 C 0 0 0 0 0 0 4.6295 6.8282 4.1594 O 0 0 0 0 0 0 1.1480 3.5657 1.6977 N 0 0 0 0 0 0 0.2092 3.4843 2.6676 C 0 0 0 0 0 0 1.0093 2.8767 0.4003 C 0 0 0 0 0 0 -0.2693 3.2855 -0.3296 C 0 0 0 0 0 0 -0.3209 4.5082 -1.0461 C 0 0 0 0 0 0 -1.4840 4.8696 -1.7526 C 0 0 0 0 0 0 -2.6081 4.0244 -1.7490 C 0 0 0 0 0 0 -2.5736 2.8192 -1.0248 C 0 0 0 0 0 0 -1.4151 2.4497 -0.3147 C 0 0 0 0 0 0 -1.4472 0.9872 0.6057 Cl 0 0 0 0 0 0 1.0169 5.6023 -1.0479 Cl 0 0 0 0 0 0 3.0948 5.8572 6.1928 H 0 0 0 0 0 0 2.2186 7.2059 5.4770 H 0 0 0 0 0 0 1.3832 5.6968 5.8267 H 0 0 0 0 0 0 -0.7131 2.9224 2.6085 H 0 0 0 0 0 0 1.0586 1.8021 0.5761 H 0 0 0 0 0 0 1.8659 3.0984 -0.2346 H 0 0 0 0 0 0 -1.5130 5.8004 -2.3021 H 0 0 0 0 0 0 -3.4974 4.3028 -2.2973 H 0 0 0 0 0 0 -3.4416 2.1745 -1.0145 H 0 0 0 0 0 0 0.6201 4.2404 3.7088 N 0 3 0 0 0 0 0.1044 4.3728 4.5717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 25 1 0 0 0 12 31 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC01514754 > 2.40987 > 0.0001319 > 1 > ZINC01514754-467 $$$$ ZINC01514831 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.0115 1.8045 -6.3237 C 0 0 0 0 0 0 -0.9253 1.5093 -7.3514 C 0 0 0 0 0 0 -2.3029 1.7068 -7.1413 C 0 0 0 0 0 0 -2.7782 2.1991 -5.9093 C 0 0 0 0 0 0 -1.8619 2.4999 -4.8692 C 0 0 0 0 0 0 -0.4781 2.2986 -5.0904 C 0 0 0 0 0 0 -2.3239 3.0515 -3.5521 C 0 0 0 0 0 0 -3.0816 4.0178 -3.5014 O 0 0 0 0 0 0 -1.8053 2.4172 -2.4872 N 0 0 0 0 0 0 -2.0212 2.6212 -1.1590 C 0 0 0 0 0 0 -1.2504 2.0945 -0.1287 C 0 0 0 0 0 0 -1.7792 2.4381 1.1586 C 0 0 0 0 0 0 -2.8777 3.2123 1.1008 C 0 0 0 0 0 0 -3.3716 3.5663 -0.5160 S 0 0 0 0 0 0 -3.4715 3.5755 2.3997 C 0 0 0 0 0 0 -2.6329 2.7237 3.3852 C 0 0 0 0 0 0 -1.4371 2.1367 2.5807 C 0 0 0 0 0 0 -0.0421 1.2387 -0.3574 C 0 0 0 0 0 0 0.1428 0.5915 -1.3841 O 0 0 0 0 0 0 0.8857 1.2864 0.5899 N 0 0 0 0 0 0 -4.7804 2.3949 -5.6827 Br 0 0 0 0 0 0 1.0475 1.6571 -6.4826 H 0 0 0 0 0 0 -0.5720 1.1312 -8.2999 H 0 0 0 0 0 0 -3.0074 1.4750 -7.9265 H 0 0 0 0 0 0 0.2369 2.5360 -4.3151 H 0 0 0 0 0 0 -1.1550 1.6719 -2.7016 H 0 0 0 0 0 0 -3.3511 4.6430 2.5872 H 0 0 0 0 0 0 -4.5338 3.3314 2.4406 H 0 0 0 0 0 0 -2.3163 3.2876 4.2632 H 0 0 0 0 0 0 -3.2515 1.8989 3.7417 H 0 0 0 0 0 0 -1.3245 1.0662 2.7574 H 0 0 0 0 0 0 -0.5092 2.6302 2.8702 H 0 0 0 0 0 0 1.7291 0.7525 0.4583 H 0 0 0 0 0 0 0.7434 1.8766 1.3915 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC01514831 > 18.4045 > 9.19794e-05 > 1 > ZINC01514831-468 $$$$ ZINC01516066 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.1898 -0.2322 0.7424 C 0 0 0 0 0 0 1.1688 0.8968 0.7637 C 0 0 0 0 0 0 1.4867 1.9890 1.2243 O 0 0 0 0 0 0 -0.0493 0.6001 0.2797 N 0 0 0 0 0 0 -1.1890 1.4448 0.1731 C 0 0 0 0 0 0 -1.1044 2.8532 0.0546 C 0 0 0 0 0 0 -2.2714 3.6425 -0.0676 C 0 0 0 0 0 0 -3.5321 3.0044 -0.0747 C 0 0 0 0 0 0 -3.6288 1.6056 0.0339 C 0 0 0 0 0 0 -2.4571 0.8288 0.1440 C 0 0 0 0 0 0 -4.8668 1.0166 0.0122 O 0 0 0 0 0 0 -5.2255 0.2485 1.0898 C 0 0 0 0 0 0 -5.2329 0.7825 2.3972 C 0 0 0 0 0 0 -5.6086 -0.0256 3.4884 C 0 0 0 0 0 0 -5.9838 -1.3657 3.2760 C 0 0 0 0 0 0 -5.9865 -1.8981 1.9728 C 0 0 0 0 0 0 -5.6102 -1.0910 0.8810 C 0 0 0 0 0 0 -6.5193 -2.5242 4.8397 Br 0 0 0 0 0 0 -2.1776 5.1101 -0.1915 N 0 3 0 0 0 0 -1.0650 5.6174 -0.2826 O 0 0 0 0 0 0 -3.2213 5.7552 -0.2037 O 0 5 0 0 0 0 2.3385 -0.5978 -0.2736 H 0 0 0 0 0 0 3.1507 0.1201 1.1191 H 0 0 0 0 0 0 1.8616 -1.0585 1.3728 H 0 0 0 0 0 0 -0.1863 -0.3633 0.0182 H 0 0 0 0 0 0 -0.1438 3.3482 0.0488 H 0 0 0 0 0 0 -4.4356 3.5899 -0.1686 H 0 0 0 0 0 0 -2.5456 -0.2453 0.2199 H 0 0 0 0 0 0 -4.9503 1.8116 2.5647 H 0 0 0 0 0 0 -5.6121 0.3800 4.4894 H 0 0 0 0 0 0 -6.2804 -2.9252 1.8145 H 0 0 0 0 0 0 -5.6171 -1.4986 -0.1193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC01516066 > -0.404879 > 9.35554e-05 > 1 > ZINC01516066-469 $$$$ ZINC01518603 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.2127 3.9204 -0.4725 C 0 0 0 0 0 0 1.8061 4.4251 -0.2058 C 0 0 0 0 0 0 1.5653 5.8149 -0.1057 C 0 0 0 0 0 0 0.2664 6.3146 0.1421 C 0 0 0 0 0 0 -0.7973 5.3979 0.2896 C 0 0 0 0 0 0 -0.5577 4.0145 0.1898 C 0 0 0 0 0 0 0.7478 3.4955 -0.0601 C 0 0 0 0 0 0 0.8406 2.1062 -0.1338 N 0 0 0 0 0 0 -0.3670 1.5641 0.0508 C 0 0 0 0 0 0 -1.7076 2.6886 0.3361 S 0 0 0 0 0 0 -0.4423 0.1556 0.0075 N 0 0 0 0 0 0 -1.5208 -0.6277 0.1563 C 0 0 0 0 0 0 -2.6763 -0.2229 0.2618 O 0 0 0 0 0 0 -1.2400 -2.1007 0.0874 C 0 0 0 0 0 0 -2.1935 -2.9708 -0.4873 C 0 0 0 0 0 0 -1.9521 -4.3579 -0.5455 C 0 0 0 0 0 0 -0.7577 -4.8858 -0.0188 C 0 0 0 0 0 0 0.1890 -4.0286 0.5715 C 0 0 0 0 0 0 -0.0508 -2.6432 0.6295 C 0 0 0 0 0 0 1.3327 -4.5354 1.0869 F 0 0 0 0 0 0 0.0231 7.7684 0.2454 N 0 3 0 0 0 0 0.9777 8.5257 0.1100 O 0 0 0 0 0 0 -1.1244 8.1434 0.4619 O 0 5 0 0 0 0 3.2357 3.3410 -1.3963 H 0 0 0 0 0 0 3.9279 4.7379 -0.5655 H 0 0 0 0 0 0 3.5403 3.2719 0.3409 H 0 0 0 0 0 0 2.3855 6.5101 -0.2198 H 0 0 0 0 0 0 -1.7984 5.7582 0.4797 H 0 0 0 0 0 0 0.4308 -0.3183 -0.1494 H 0 0 0 0 0 0 -3.1166 -2.5705 -0.8856 H 0 0 0 0 0 0 -2.6847 -5.0162 -0.9898 H 0 0 0 0 0 0 -0.5673 -5.9482 -0.0583 H 0 0 0 0 0 0 0.6845 -2.0128 1.1072 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC01518603 > -1.82613 > 8.85374e-05 > 1 > ZINC01518603-470 $$$$ ZINC01564701 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -5.1458 -0.3367 -5.8686 C 0 0 0 0 0 0 -4.9608 -1.6294 -5.3410 C 0 0 0 0 0 0 -4.4019 -1.7951 -4.0586 C 0 0 0 0 0 0 -4.0255 -0.6672 -3.3004 C 0 0 0 0 0 0 -3.4639 -0.8275 -2.0176 C 0 0 0 0 0 0 -3.0817 0.3007 -1.2608 C 0 0 0 0 0 0 -3.2816 1.5945 -1.7878 C 0 0 0 0 0 0 -3.8420 1.7596 -3.0691 C 0 0 0 0 0 0 -4.2132 0.6331 -3.8305 C 0 0 0 0 0 0 -4.7733 0.7934 -5.1147 C 0 0 0 0 0 0 -2.4638 0.1177 0.1155 C 0 0 0 0 0 0 -1.1701 -0.7021 0.1052 C 0 0 0 0 0 0 0.0311 -0.2408 -0.3301 C 0 0 0 0 0 0 1.1594 -1.0583 -0.2892 N 0 0 0 0 0 0 2.0257 -0.6574 -0.6325 H 0 0 0 0 0 0 1.1595 -2.3288 0.1712 C 0 0 0 0 0 0 2.5159 -3.2710 0.2097 S 0 0 0 0 0 0 -0.0557 -2.7595 0.6001 N 0 0 0 0 0 0 -0.0938 -3.7047 0.9485 H 0 0 0 0 0 0 -1.2229 -2.0806 0.6141 C 0 0 0 0 0 0 -2.2396 -2.6293 1.0326 O 0 0 0 0 0 0 0.2387 1.1149 -0.8623 C 0 0 0 0 0 0 1.3415 1.5185 -1.2286 O 0 0 0 0 0 0 -5.5750 -0.2114 -6.8522 H 0 0 0 0 0 0 -5.2482 -2.4952 -5.9200 H 0 0 0 0 0 0 -4.2648 -2.7904 -3.6617 H 0 0 0 0 0 0 -3.3316 -1.8210 -1.6133 H 0 0 0 0 0 0 -3.0076 2.4703 -1.2174 H 0 0 0 0 0 0 -3.9876 2.7545 -3.4641 H 0 0 0 0 0 0 -4.9205 1.7811 -5.5266 H 0 0 0 0 0 0 -3.2133 -0.3447 0.7600 H 0 0 0 0 0 0 -2.2700 1.0885 0.5724 H 0 0 0 0 0 0 -0.6401 1.7555 -0.9085 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 M END > ZINC01564701 > -26.5684 > 0.000171343 > 1 > ZINC01564701-471 $$$$ ZINC01564707 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.7086 6.9782 1.0078 C 0 0 0 0 0 0 1.7000 5.5020 0.6464 C 0 0 0 0 0 0 2.9486 4.8770 0.4654 C 0 0 0 0 0 0 3.0244 3.5244 0.1098 C 0 0 0 0 0 0 1.8488 2.7756 -0.0638 C 0 0 0 0 0 0 1.9654 1.4172 -0.4254 C 0 0 0 0 0 0 0.8169 0.6284 -0.6021 C 0 0 0 0 0 0 -0.4511 1.2000 -0.4106 C 0 0 0 0 0 0 -0.5708 2.5562 -0.0517 C 0 0 0 0 0 0 0.5736 3.3784 0.1246 C 0 0 0 0 0 0 0.4934 4.7620 0.4827 C 0 0 0 0 0 0 -0.8542 5.4832 0.6616 C 0 0 0 0 0 0 -1.2302 5.8498 2.1079 C 0 0 0 0 0 0 -1.4859 7.1078 2.5645 C 0 0 0 0 0 0 -1.7930 7.3240 3.9073 N 0 0 0 0 0 0 -1.9535 8.2856 4.1884 H 0 0 0 0 0 0 -1.8414 6.3526 4.8438 C 0 0 0 0 0 0 -2.1481 6.6567 6.4383 S 0 0 0 0 0 0 -1.6334 5.1057 4.3497 N 0 0 0 0 0 0 -1.7004 4.3470 5.0100 H 0 0 0 0 0 0 -1.3788 4.7469 3.0738 C 0 0 0 0 0 0 -1.3219 3.5540 2.7927 O 0 0 0 0 0 0 -1.4610 8.3258 1.7359 C 0 0 0 0 0 0 -1.6660 9.4447 2.2033 O 0 0 0 0 0 0 1.3407 7.1283 2.0218 H 0 0 0 0 0 0 2.7185 7.3882 0.9699 H 0 0 0 0 0 0 1.1069 7.5585 0.3096 H 0 0 0 0 0 0 3.8657 5.4342 0.5913 H 0 0 0 0 0 0 3.9919 3.0646 -0.0295 H 0 0 0 0 0 0 2.9394 0.9719 -0.5664 H 0 0 0 0 0 0 0.9090 -0.4128 -0.8748 H 0 0 0 0 0 0 -1.3381 0.5953 -0.5302 H 0 0 0 0 0 0 -1.5723 2.9156 0.1054 H 0 0 0 0 0 0 -0.8204 6.3451 0.0036 H 0 0 0 0 0 0 -1.6865 4.9216 0.2501 H 0 0 0 0 0 0 -1.2500 8.2033 0.6768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 M END > ZINC01564707 > -20.0791 > 6.81578e-05 > 1 > ZINC01564707-472 $$$$ ZINC01602348 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.9263 2.9973 0.3337 C 0 0 0 0 0 0 1.3858 1.9579 -0.4479 C 0 0 0 0 0 0 -0.0074 1.8669 -0.6327 C 0 0 0 0 0 0 -0.8643 2.8159 -0.0370 C 0 0 0 0 0 0 -0.3202 3.8557 0.7462 C 0 0 0 0 0 0 1.0732 3.9456 0.9308 C 0 0 0 0 0 0 -2.3650 2.7246 -0.2550 C 0 0 0 0 0 0 -2.7517 3.1361 -1.5943 N 0 0 0 0 0 0 -2.1196 4.0420 -2.4243 C 0 0 0 0 0 0 -2.7019 4.2492 -3.5769 N 0 0 0 0 0 0 -3.8223 3.4320 -3.5226 C 0 0 0 0 0 0 -3.8757 2.7323 -2.2895 C 0 0 0 0 0 0 -4.8404 1.8562 -1.8969 N 0 0 0 0 0 0 -5.7793 1.6897 -2.8422 C 0 0 0 0 0 0 -5.8507 2.3000 -4.0372 N 0 0 0 0 0 0 -4.8906 3.1671 -4.4094 C 0 0 0 0 0 0 -4.9963 3.7449 -5.6085 N 0 0 0 0 0 0 -6.9505 0.7680 -2.4832 C 0 0 0 0 0 0 -7.4714 0.2002 -3.5739 F 0 0 0 0 0 0 -6.5606 -0.2076 -1.6588 F 0 0 0 0 0 0 -7.9040 1.4782 -1.8782 F 0 0 0 0 0 0 2.9951 3.0657 0.4768 H 0 0 0 0 0 0 2.0398 1.2294 -0.9052 H 0 0 0 0 0 0 -0.4181 1.0695 -1.2360 H 0 0 0 0 0 0 -0.9674 4.5879 1.2079 H 0 0 0 0 0 0 1.4885 4.7413 1.5325 H 0 0 0 0 0 0 -2.6915 1.6959 -0.0940 H 0 0 0 0 0 0 -2.9006 3.3439 0.4653 H 0 0 0 0 0 0 -1.2017 4.5452 -2.1487 H 0 0 0 0 0 0 -4.2786 4.3967 -5.8910 H 0 0 0 0 0 0 -5.7769 3.5229 -6.2049 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M END > ZINC01602348 > 7.50807 > 8.98618e-05 > 1 > ZINC01602348-473 $$$$ ZINC01625329 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.8372 7.2706 -0.1415 C 0 0 0 0 0 0 -3.5553 6.2979 0.9923 C 0 0 0 0 0 0 -4.5329 6.1065 1.9924 C 0 0 0 0 0 0 -4.3040 5.2092 3.0509 C 0 0 0 0 0 0 -3.0943 4.4972 3.1175 C 0 0 0 0 0 0 -2.1137 4.6832 2.1254 C 0 0 0 0 0 0 -2.3345 5.5818 1.0547 C 0 0 0 0 0 0 -1.4069 5.7797 0.0924 N 0 0 0 0 0 0 -0.1441 5.2039 0.0114 C 0 0 0 0 0 0 0.9566 5.9398 0.2706 C 0 0 0 0 0 0 2.3191 5.3786 0.2307 C 0 0 0 0 0 0 3.3190 6.0702 0.4366 O 0 0 0 0 0 0 2.4532 3.8660 -0.0783 C 0 0 0 0 0 0 3.5670 3.3343 -0.0557 O 0 0 0 0 0 0 1.2054 3.1173 -0.4019 C 0 0 0 0 0 0 -0.0585 3.7658 -0.3694 C 0 0 0 0 0 0 -1.2105 3.0217 -0.7244 C 0 0 0 0 0 0 -1.1165 1.6623 -1.0762 C 0 0 0 0 0 0 0.1351 1.0237 -1.0876 C 0 0 0 0 0 0 1.2921 1.7504 -0.7545 C 0 0 0 0 0 0 -5.7124 4.9446 4.4723 Br 0 0 0 0 0 0 -3.7503 6.7684 -1.1058 H 0 0 0 0 0 0 -4.8442 7.6832 -0.0720 H 0 0 0 0 0 0 -3.1326 8.1021 -0.1149 H 0 0 0 0 0 0 -5.4686 6.6447 1.9570 H 0 0 0 0 0 0 -2.9203 3.8085 3.9308 H 0 0 0 0 0 0 -1.1928 4.1243 2.1996 H 0 0 0 0 0 0 -1.5535 6.6201 -0.4483 H 0 0 0 0 0 0 0.8730 6.9803 0.5449 H 0 0 0 0 0 0 -2.1857 3.4851 -0.7299 H 0 0 0 0 0 0 -2.0073 1.1101 -1.3387 H 0 0 0 0 0 0 0.2097 -0.0202 -1.3578 H 0 0 0 0 0 0 2.2530 1.2538 -0.7759 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC01625329 > 37.4132 > 0.000135068 > 1 > ZINC01625329-474 $$$$ ZINC01670635 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 5.2813 2.2258 4.4795 C 0 0 0 0 0 0 5.1241 0.7437 4.3466 C 0 0 0 0 0 0 5.4343 -0.0091 3.2468 C 0 0 0 0 0 0 5.1475 -1.3600 3.4691 N 0 0 0 0 0 0 4.6185 -1.4823 4.7551 C 0 0 0 0 0 0 4.6077 -0.1696 5.3177 C 0 0 0 0 0 0 4.1233 -0.0182 6.6388 C 0 0 0 0 0 0 3.6653 -1.1228 7.3840 C 0 0 0 0 0 0 3.6807 -2.4093 6.8158 C 0 0 0 0 0 0 4.1580 -2.5882 5.5048 C 0 0 0 0 0 0 5.4222 -2.3748 2.4642 C 0 0 0 0 0 0 5.2836 -3.5398 2.8500 O 0 0 0 0 0 0 5.9912 -2.0817 1.1518 C 0 0 0 0 0 0 5.3708 -1.3049 0.2340 C 0 0 0 0 0 0 3.9738 -0.6190 0.3794 C 0 0 0 0 0 0 3.1018 -1.2644 0.9972 O 0 0 0 0 0 0 6.1618 -0.9425 -1.2673 Cl 0 0 0 0 0 0 7.5301 -2.7999 0.8002 Cl 0 0 0 0 0 0 4.4187 2.6679 4.9781 H 0 0 0 0 0 0 6.1694 2.4777 5.0583 H 0 0 0 0 0 0 5.3707 2.7032 3.5029 H 0 0 0 0 0 0 5.8251 0.3439 2.3027 H 0 0 0 0 0 0 4.1025 0.9692 7.0720 H 0 0 0 0 0 0 3.2935 -0.9811 8.3885 H 0 0 0 0 0 0 3.3217 -3.2588 7.3789 H 0 0 0 0 0 0 4.1621 -3.5717 5.0592 H 0 0 0 0 0 0 3.8880 0.5447 -0.0656 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC01670635 > 9.18503 > 8.24124e-05 > 1 > ZINC01670635-475 $$$$ ZINC01676614 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -3.8586 -0.6613 -2.0136 C 0 0 0 0 0 0 -4.7406 0.8857 -1.6507 S 0 0 0 0 0 0 -3.4262 1.8981 -0.9891 C 0 0 0 0 0 0 -2.2345 1.3511 -0.9124 N 0 0 0 0 0 0 -1.2467 2.1215 -0.4089 C 0 0 0 0 0 0 -1.5112 3.4411 0.0041 C 0 0 0 0 0 0 -2.8150 3.8934 -0.1302 C 0 0 0 0 0 0 -3.7868 3.1221 -0.6314 N 0 0 0 0 0 0 -3.1132 5.1481 0.2472 N 0 0 0 0 0 0 -4.1515 5.9903 0.0720 C 0 0 0 0 0 0 -5.4919 5.5492 0.1530 C 0 0 0 0 0 0 -6.5557 6.4552 -0.0224 C 0 0 0 0 0 0 -6.2898 7.8147 -0.2719 C 0 0 0 0 0 0 -4.9573 8.2645 -0.3409 C 0 0 0 0 0 0 -3.8915 7.3598 -0.1667 C 0 0 0 0 0 0 -2.2681 7.9532 -0.2404 Cl 0 0 0 0 0 0 0.1533 1.5638 -0.2875 C 0 0 0 0 0 0 1.0479 2.3069 0.1836 O 0 0 0 0 0 0 -4.5393 -1.3987 -2.4351 H 0 0 0 0 0 0 -3.0534 -0.4804 -2.7265 H 0 0 0 0 0 0 -3.4197 -1.0704 -1.1029 H 0 0 0 0 0 0 -0.6955 4.0265 0.4036 H 0 0 0 0 0 0 -2.2604 5.6475 0.4478 H 0 0 0 0 0 0 -5.7114 4.5089 0.3463 H 0 0 0 0 0 0 -7.5742 6.0999 0.0341 H 0 0 0 0 0 0 -7.1049 8.5103 -0.4079 H 0 0 0 0 0 0 -4.7464 9.3066 -0.5270 H 0 0 0 0 0 0 0.3892 0.3888 -0.6537 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC01676614 > -122.105 > 3.50917e-05 > 1 > ZINC01676614-476 $$$$ ZINC01696215 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.2539 1.9652 -0.0475 C 0 0 0 0 0 0 3.4553 0.7386 -0.0196 N 0 0 0 0 0 0 2.0837 0.7808 -0.0115 C 0 0 0 0 0 0 1.2743 1.8370 -0.0245 N 0 0 0 0 0 0 0.0379 1.3086 -0.0067 C 0 0 0 0 0 0 0.0147 -0.0359 0.0187 N 0 0 0 0 0 0 1.2958 -0.3963 0.0152 C 0 0 0 0 0 0 2.0085 -1.6213 0.0318 C 0 0 0 0 0 0 3.3602 -1.6766 0.0257 N 0 0 0 0 0 0 4.0106 -0.4978 -0.0010 C 0 0 0 0 0 0 5.3385 -0.5998 -0.0086 N 0 0 0 0 0 0 1.1657 -3.1780 0.0680 S 0 0 0 0 0 0 2.4422 -4.4616 -0.0607 C 0 0 0 0 0 0 1.7890 -5.8340 -0.0816 C 0 0 0 0 0 0 1.4356 -6.4400 1.1438 C 0 0 0 0 0 0 0.8262 -7.7093 1.1639 C 0 0 0 0 0 0 0.5633 -8.3812 -0.0443 C 0 0 0 0 0 0 0.9076 -7.7803 -1.2702 C 0 0 0 0 0 0 1.5170 -6.5102 -1.2961 C 0 0 0 0 0 0 1.9127 -5.8145 -2.8283 Cl 0 0 0 0 0 0 4.8934 2.0117 0.8347 H 0 0 0 0 0 0 4.8735 1.9840 -0.9449 H 0 0 0 0 0 0 3.6248 2.8557 -0.0542 H 0 0 0 0 0 0 -0.8615 1.9138 -0.0118 H 0 0 0 0 0 0 5.9250 0.2180 -0.0472 H 0 0 0 0 0 0 5.7874 -1.5023 -0.0159 H 0 0 0 0 0 0 3.0516 -4.2923 -0.9479 H 0 0 0 0 0 0 3.1129 -4.3867 0.7957 H 0 0 0 0 0 0 1.6266 -5.9253 2.0745 H 0 0 0 0 0 0 0.5571 -8.1649 2.1063 H 0 0 0 0 0 0 0.0937 -9.3541 -0.0324 H 0 0 0 0 0 0 0.7014 -8.2928 -2.1983 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 M END > ZINC01696215 > -19.8194 > 4.41275e-05 > 1 > ZINC01696215-477 $$$$ ZINC01700358 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.1033 0.9516 0.1297 C 0 0 0 0 0 0 -0.6167 1.6232 1.3133 C 0 0 2 0 0 0 -1.6580 1.2969 1.2757 H 0 0 0 0 0 0 -0.6381 3.1491 1.2579 C 0 0 0 0 0 0 0.3759 3.8914 0.6095 C 0 0 0 0 0 0 0.3312 5.2990 0.5970 C 0 0 0 0 0 0 -0.7246 5.9787 1.2337 C 0 0 0 0 0 0 -1.7356 5.2468 1.8847 C 0 0 0 0 0 0 -1.6906 3.8396 1.8963 C 0 0 0 0 0 0 -0.7654 7.3169 1.2225 N 0 0 0 0 0 0 -0.0690 1.1751 2.5838 N 0 0 0 0 0 0 1.0553 1.6019 3.1967 C 0 0 0 0 0 0 1.3791 1.0314 4.3559 N 0 0 0 0 0 0 0.3366 0.1302 4.5158 C 0 0 0 0 0 0 -0.5756 0.1959 3.4307 C 0 0 0 0 0 0 -1.7003 -0.5515 3.2690 N 0 0 0 0 0 0 -1.8701 -1.3935 4.2876 C 0 0 0 0 0 0 -1.1037 -1.5621 5.3635 N 0 0 0 0 0 0 0.0123 -0.8160 5.5140 C 0 0 0 0 0 0 1.0159 -1.0265 6.9026 Cl 0 0 0 0 0 0 -0.0129 -0.1319 0.1731 H 0 0 0 0 0 0 1.1728 1.1607 0.1201 H 0 0 0 0 0 0 -0.3155 1.2841 -0.8208 H 0 0 0 0 0 0 1.1996 3.3992 0.1164 H 0 0 0 0 0 0 1.1148 5.8487 0.0963 H 0 0 0 0 0 0 -2.5500 5.7541 2.3809 H 0 0 0 0 0 0 -2.4699 3.2897 2.4038 H 0 0 0 0 0 0 -1.5508 7.8226 1.6057 H 0 0 0 0 0 0 -0.0976 7.8610 0.6960 H 0 0 0 0 0 0 1.6739 2.3773 2.7655 H 0 0 0 0 0 0 -2.7458 -2.0245 4.2336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 11 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC01700358 > 2_R_11_4_1_3 > -37.8981 > 0.000122022 > 1 > 2_R_11_4_1_3 > 2_R_11_4_1_3 > ZINC01700358-478 $$$$ ZINC01722542 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -0.1227 -3.0119 0.6363 C 0 0 0 0 0 0 -0.4735 -4.3655 0.4341 C 0 0 0 0 0 0 -1.8322 -4.6848 0.2612 C 0 0 0 0 0 0 -2.8126 -3.6873 0.2872 C 0 0 0 0 0 0 -2.4773 -2.3378 0.4911 C 0 0 0 0 0 0 -1.1174 -2.0053 0.6699 C 0 0 0 0 0 0 -0.7744 -0.7247 0.8526 N 0 0 0 0 0 0 -0.0880 0.0271 -0.1791 C 0 0 0 0 0 0 -1.0788 1.0568 -0.7212 C 0 0 0 0 0 0 -2.1918 1.0809 -0.1364 O 0 0 0 0 0 0 -4.2002 -4.2566 0.0636 C 0 0 0 0 0 0 -3.8673 -5.7321 -0.0852 C 0 0 0 0 0 0 -2.4917 -5.9631 0.0309 C 0 0 0 0 0 0 -1.9649 -7.2622 -0.0773 C 0 0 0 0 0 0 -2.8592 -8.3319 -0.3056 C 0 0 0 0 0 0 -4.2495 -8.0966 -0.4222 C 0 0 0 0 0 0 -4.7679 -6.7879 -0.3128 C 0 0 0 0 0 0 -5.5025 -9.6467 -0.7466 Br 0 0 0 0 0 0 0.9129 -2.7361 0.7675 H 0 0 0 0 0 0 0.2858 -5.1311 0.4088 H 0 0 0 0 0 0 -3.2356 -1.5668 0.4942 H 0 0 0 0 0 0 -1.6104 -0.1035 0.7994 H 0 0 0 0 0 0 0.2485 -0.6127 -0.9950 H 0 0 0 0 0 0 0.7771 0.5434 0.2348 H 0 0 0 0 0 0 -4.6511 -3.8505 -0.8423 H 0 0 0 0 0 0 -4.8468 -4.0718 0.9215 H 0 0 0 0 0 0 -0.9026 -7.4340 0.0119 H 0 0 0 0 0 0 -2.4812 -9.3393 -0.3929 H 0 0 0 0 0 0 -5.8281 -6.6054 -0.4026 H 0 0 0 0 0 0 -0.7252 1.7671 -1.6819 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC01722542 > -1.82216 > 0.000172423 > 1 > ZINC01722542-479 $$$$ ZINC01737682 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.4262 9.4857 1.9490 C 0 0 0 0 0 0 4.2222 7.9877 1.7769 C 0 0 0 0 0 0 4.0205 7.2734 2.7559 O 0 0 0 0 0 0 4.2753 7.5074 0.5275 N 0 0 0 0 0 0 4.0699 6.1254 0.2690 N 0 0 0 0 0 0 2.8014 5.7042 0.0789 C 0 0 0 0 0 0 1.8305 6.4644 0.0343 O 0 0 0 0 0 0 2.7463 4.2604 -0.1043 C 0 0 0 0 0 0 1.5857 3.5837 -0.2458 C 0 0 0 0 0 0 1.3839 2.1424 -0.4774 C 0 0 0 0 0 0 0.2294 1.5363 0.0625 C 0 0 0 0 0 0 -0.0047 0.1579 -0.1038 C 0 0 0 0 0 0 0.9171 -0.6327 -0.8122 C 0 0 0 0 0 0 2.0733 -0.0415 -1.3558 C 0 0 0 0 0 0 2.3049 1.3377 -1.1870 C 0 0 0 0 0 0 0.6808 -1.9658 -0.9672 O 0 0 0 0 0 0 4.3965 3.6462 -0.0477 S 0 0 0 0 0 0 5.0772 5.2227 0.1910 C 0 0 0 0 0 0 6.7194 5.5135 0.2491 S 0 0 0 0 0 0 3.6574 10.0413 1.4123 H 0 0 0 0 0 0 4.3678 9.7566 3.0037 H 0 0 0 0 0 0 5.4058 9.7841 1.5756 H 0 0 0 0 0 0 4.4164 8.0389 -0.3151 H 0 0 0 0 0 0 0.6715 4.1635 -0.2351 H 0 0 0 0 0 0 -0.4860 2.1267 0.6166 H 0 0 0 0 0 0 -0.8919 -0.2941 0.3156 H 0 0 0 0 0 0 2.7885 -0.6337 -1.9069 H 0 0 0 0 0 0 3.1881 1.7674 -1.6321 H 0 0 0 0 0 0 1.3558 -2.4214 -1.4454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 M END > ZINC01737682 > -29.4206 > 3.20277e-05 > 1 > ZINC01737682-480 $$$$ ZINC01741589 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.7819 2.8357 -1.3627 C 0 0 0 0 0 0 2.6313 1.8384 -1.4453 C 0 0 0 0 0 0 2.8059 0.7906 -2.0643 O 0 0 0 0 0 0 1.3538 2.1946 -0.7647 C 0 0 0 0 0 0 1.1570 3.4589 -0.1601 C 0 0 0 0 0 0 -0.0694 3.7674 0.4580 C 0 0 0 0 0 0 -1.1072 2.8183 0.4820 C 0 0 0 0 0 0 -0.9257 1.5488 -0.1028 C 0 0 0 0 0 0 0.3041 1.2479 -0.7347 C 0 0 0 0 0 0 -2.0189 0.6463 -0.0563 N 0 0 0 0 0 0 -1.9938 -0.7338 -0.1688 C 0 0 0 0 0 0 -1.0126 -1.4549 -0.3437 O 0 0 0 0 0 0 -3.2576 -1.1778 -0.0476 O 0 0 0 0 0 0 -3.4922 -2.5299 -0.0624 C 0 0 0 0 0 0 -3.7843 -3.1782 -1.2823 C 0 0 0 0 0 0 -4.0510 -4.5611 -1.3030 C 0 0 0 0 0 0 -4.0409 -5.2974 -0.1037 C 0 0 0 0 0 0 -3.7704 -4.6521 1.1172 C 0 0 0 0 0 0 -3.5027 -3.2696 1.1428 C 0 0 0 0 0 0 -3.2032 -2.4938 2.6578 Cl 0 0 0 0 0 0 -4.3008 -6.6250 -0.1243 F 0 0 0 0 0 0 4.0210 3.0544 -0.3225 H 0 0 0 0 0 0 4.6701 2.4212 -1.8391 H 0 0 0 0 0 0 3.5187 3.7616 -1.8729 H 0 0 0 0 0 0 1.9329 4.2102 -0.1651 H 0 0 0 0 0 0 -0.2157 4.7356 0.9147 H 0 0 0 0 0 0 -2.0411 3.0726 0.9617 H 0 0 0 0 0 0 0.4589 0.2900 -1.2113 H 0 0 0 0 0 0 -2.9263 1.0225 0.1644 H 0 0 0 0 0 0 -3.7915 -2.6159 -2.2045 H 0 0 0 0 0 0 -4.2633 -5.0611 -2.2367 H 0 0 0 0 0 0 -3.7724 -5.2195 2.0355 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 M END > ZINC01741589 > -4.21011 > 9.83917e-05 > 1 > ZINC01741589-481 $$$$ ZINC01745230 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.1069 1.1058 0.0547 C 0 0 0 0 0 0 2.5252 2.1968 -0.8787 C 0 0 1 0 0 0 3.1887 3.0513 -0.7486 H 0 0 0 0 0 0 2.6769 1.8581 -2.3706 C 0 0 0 0 0 0 1.7625 2.2385 -3.1377 O 0 0 0 0 0 0 1.1103 2.5773 -0.5888 N 0 0 0 0 0 0 0.8161 3.8911 -0.4244 C 0 0 0 0 0 0 1.6529 4.7868 -0.2711 O 0 0 0 0 0 0 -0.6165 4.1425 -0.4017 C 0 0 0 0 0 0 -1.1483 5.3775 -0.2672 C 0 0 0 0 0 0 -2.5702 5.7636 -0.2768 C 0 0 0 0 0 0 -3.5366 5.0944 -1.0623 C 0 0 0 0 0 0 -4.8894 5.4852 -1.0212 C 0 0 0 0 0 0 -5.2903 6.5487 -0.1905 C 0 0 0 0 0 0 -4.3367 7.2214 0.5948 C 0 0 0 0 0 0 -2.9850 6.8296 0.5504 C 0 0 0 0 0 0 -4.7207 8.2442 1.3945 F 0 0 0 0 0 0 -1.4297 2.6020 -0.5047 S 0 0 0 0 0 0 0.0524 1.7096 -0.6111 C 0 0 0 0 0 0 -0.0348 0.0367 -0.6542 S 0 0 0 0 0 0 2.8272 1.2685 1.0942 H 0 0 0 0 0 0 2.8127 0.1000 -0.2404 H 0 0 0 0 0 0 4.1957 1.1201 -0.0025 H 0 0 0 0 0 0 -0.4562 6.2070 -0.2032 H 0 0 0 0 0 0 -3.2461 4.2908 -1.7231 H 0 0 0 0 0 0 -5.6168 4.9703 -1.6315 H 0 0 0 0 0 0 -6.3256 6.8529 -0.1548 H 0 0 0 0 0 0 -2.2657 7.3525 1.1633 H 0 0 0 0 0 0 3.7074 1.2445 -2.7160 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 6 19 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 28 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M CHG 1 29 -1 M END > ZINC01745230 > 2_S_6_4_1_3 > -21.1283 > 0.000103034 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC01745230-482 $$$$ ZINC01752588 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.6528 0.1388 -0.2117 C 0 0 0 0 0 0 2.3392 1.5146 -0.0499 O 0 0 0 0 0 0 1.0098 1.8883 -0.0545 C 0 0 0 0 0 0 -0.0627 0.9839 -0.2441 C 0 0 0 0 0 0 -1.3928 1.4444 -0.2408 C 0 0 0 0 0 0 -1.6826 2.8142 -0.0528 C 0 0 0 0 0 0 -0.6120 3.7160 0.1374 C 0 0 0 0 0 0 0.7273 3.2582 0.1434 C 0 0 0 0 0 0 1.8519 4.1042 0.3236 N 0 0 0 0 0 0 1.9022 5.4253 0.7279 C 0 0 0 0 0 0 0.9546 6.1719 0.9691 O 0 0 0 0 0 0 3.1967 5.7808 0.8098 O 0 0 0 0 0 0 3.5153 7.0415 1.2488 C 0 0 0 0 0 0 3.7336 8.0735 0.3104 C 0 0 0 0 0 0 4.0856 9.3654 0.7476 C 0 0 0 0 0 0 4.2346 9.6264 2.1224 C 0 0 0 0 0 0 4.0385 8.5961 3.0605 C 0 0 0 0 0 0 3.6863 7.3028 2.6284 C 0 0 0 0 0 0 3.4817 6.0476 3.7987 Cl 0 0 0 0 0 0 4.5758 10.8669 2.5409 F 0 0 0 0 0 0 -3.0800 3.2933 -0.0590 N 0 3 0 0 0 0 -3.2858 4.4949 0.0737 O 0 0 0 0 0 0 -3.9730 2.4636 -0.2013 O 0 5 0 0 0 0 2.2182 -0.4662 0.5853 H 0 0 0 0 0 0 2.3139 -0.2368 -1.1781 H 0 0 0 0 0 0 3.7343 0.0092 -0.1698 H 0 0 0 0 0 0 0.1062 -0.0709 -0.3961 H 0 0 0 0 0 0 -2.1975 0.7382 -0.3879 H 0 0 0 0 0 0 -0.8441 4.7610 0.2736 H 0 0 0 0 0 0 2.7519 3.6597 0.2196 H 0 0 0 0 0 0 3.6200 7.8762 -0.7455 H 0 0 0 0 0 0 4.2423 10.1592 0.0318 H 0 0 0 0 0 0 4.1631 8.7990 4.1134 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC01752588 > -7.85347 > 0.0001472 > 1 > ZINC01752588-483 $$$$ ZINC01752591 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.6771 0.0963 0.1635 C 0 0 0 0 0 0 2.3504 1.4528 -0.1019 O 0 0 0 0 0 0 1.0227 1.8294 -0.0497 C 0 0 0 0 0 0 -0.0367 0.9416 0.2561 C 0 0 0 0 0 0 -1.3658 1.4030 0.2917 C 0 0 0 0 0 0 -1.6679 2.7569 0.0256 C 0 0 0 0 0 0 -0.6103 3.6425 -0.2802 C 0 0 0 0 0 0 0.7285 3.1843 -0.3212 C 0 0 0 0 0 0 1.8426 4.0120 -0.6173 N 0 0 0 0 0 0 1.8819 5.3413 -0.9972 C 0 0 0 0 0 0 0.9283 6.1035 -1.1464 O 0 0 0 0 0 0 3.1760 5.6740 -1.1838 O 0 0 0 0 0 0 3.5299 6.9507 -1.5508 C 0 0 0 0 0 0 4.2213 7.1444 -2.7652 C 0 0 0 0 0 0 4.6258 8.4365 -3.1552 C 0 0 0 0 0 0 4.3500 9.5411 -2.3280 C 0 0 0 0 0 0 3.6730 9.3545 -1.1085 C 0 0 0 0 0 0 3.2689 8.0630 -0.7166 C 0 0 0 0 0 0 4.7406 10.7809 -2.7028 F 0 0 0 0 0 0 -3.0646 3.2364 0.0684 N 0 3 0 0 0 0 -3.2817 4.4229 -0.1523 O 0 0 0 0 0 0 -3.9458 2.4218 0.3254 O 0 5 0 0 0 0 3.7558 -0.0364 0.0819 H 0 0 0 0 0 0 2.3857 -0.1942 1.1738 H 0 0 0 0 0 0 2.2079 -0.5755 -0.5566 H 0 0 0 0 0 0 0.1417 -0.1012 0.4685 H 0 0 0 0 0 0 -2.1604 0.7094 0.5276 H 0 0 0 0 0 0 -0.8536 4.6747 -0.4786 H 0 0 0 0 0 0 2.7438 3.5604 -0.5701 H 0 0 0 0 0 0 4.4389 6.2999 -3.4025 H 0 0 0 0 0 0 5.1490 8.5850 -4.0881 H 0 0 0 0 0 0 3.4649 10.2046 -0.4761 H 0 0 0 0 0 0 2.7492 7.9289 0.2210 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC01752591 > 0.388818 > 0.000161146 > 1 > ZINC01752591-484 $$$$ ZINC01767035 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -1.3866 2.1032 0.1955 C 0 0 0 0 0 0 -0.1940 1.3578 0.0838 C 0 0 0 0 0 0 1.0478 2.0118 -0.0447 C 0 0 0 0 0 0 1.0948 3.4174 -0.0612 C 0 0 0 0 0 0 -0.1211 4.1878 0.0529 C 0 0 0 0 0 0 -1.3551 3.5128 0.1805 C 0 0 0 0 0 0 0.0623 5.5990 0.0232 C 0 0 0 0 0 0 1.3648 5.8196 -0.1085 C 0 0 0 0 0 0 2.5216 4.5175 -0.2128 S 0 0 0 0 0 0 1.6677 7.2085 -0.1535 C 0 0 0 0 0 0 0.5117 7.9699 -0.0413 C 0 0 0 0 0 0 -0.9619 6.9758 0.1075 S 0 0 0 0 0 0 0.3718 9.4409 -0.0544 C 0 0 0 0 0 0 1.3273 10.1493 -0.3635 O 0 0 0 0 0 0 -0.8087 9.9515 0.3089 N 0 0 0 0 0 0 -1.1377 11.3651 0.3785 C 0 0 0 0 0 0 -2.6174 11.5479 0.0205 C 0 0 0 0 0 0 -3.4013 10.6392 0.7768 O 0 0 0 0 0 0 -2.3323 1.5899 0.2935 H 0 0 0 0 0 0 -0.2323 0.2780 0.0967 H 0 0 0 0 0 0 1.9597 1.4392 -0.1303 H 0 0 0 0 0 0 -2.2732 4.0753 0.2668 H 0 0 0 0 0 0 2.6668 7.6049 -0.2617 H 0 0 0 0 0 0 -1.5654 9.3330 0.5672 H 0 0 0 0 0 0 -0.9431 11.7166 1.3925 H 0 0 0 0 0 0 -0.5118 11.9574 -0.2921 H 0 0 0 0 0 0 -2.9331 12.5727 0.2220 H 0 0 0 0 0 0 -2.7768 11.3628 -1.0432 H 0 0 0 0 0 0 -4.3159 10.7984 0.5918 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC01767035 > 11.3231 > 9.21064e-05 > 1 > ZINC01767035-485 $$$$ ZINC01778262 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -5.4456 9.4092 -1.0495 C 0 0 0 0 0 0 -3.9223 9.3785 -0.8538 C 0 0 1 0 0 0 -3.4207 9.7238 -1.7580 H 0 0 0 0 0 0 -3.4671 10.2517 0.3107 C 0 0 0 0 0 0 -3.7500 11.4438 0.3828 O 0 0 0 0 0 0 -2.7404 9.6129 1.2297 N 0 0 0 0 0 0 -2.5004 8.2604 1.0800 C 0 0 0 0 0 0 -1.8076 7.6534 1.9923 N 0 0 0 0 0 0 -1.5109 6.3029 1.8658 C 0 0 0 0 0 0 -1.6206 5.5186 2.8054 O 0 0 0 0 0 0 -0.9486 5.9387 0.6923 N 0 0 0 0 0 0 -0.6516 4.6322 0.2230 C 0 0 0 0 0 0 0.3428 4.5073 -0.7700 C 0 0 0 0 0 0 0.6683 3.2426 -1.2974 C 0 0 0 0 0 0 -0.0064 2.0943 -0.8434 C 0 0 0 0 0 0 -1.0103 2.2118 0.1354 C 0 0 0 0 0 0 -1.3376 3.4752 0.6648 C 0 0 0 0 0 0 0.3916 0.5468 -1.4916 Cl 0 0 0 0 0 0 -3.3245 7.7293 -0.4563 S 0 0 0 0 0 0 -5.9699 9.0943 -0.1464 H 0 0 0 0 0 0 -5.7870 10.4154 -1.2964 H 0 0 0 0 0 0 -5.7496 8.7481 -1.8609 H 0 0 0 0 0 0 -2.3985 10.1106 2.0357 H 0 0 0 0 0 0 -0.6973 6.6886 0.0689 H 0 0 0 0 0 0 0.8710 5.3782 -1.1292 H 0 0 0 0 0 0 1.4360 3.1511 -2.0514 H 0 0 0 0 0 0 -1.5332 1.3311 0.4778 H 0 0 0 0 0 0 -2.1243 3.5359 1.4018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC01778262 > 2_S_19_4_1_3 > -16.792 > 0.000148457 > 1 > 2_S_19_4_1_3 > 2_S_19_4_1_3 > ZINC01778262-486 $$$$ ZINC01778266 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.0843 5.4857 -1.6375 C 0 0 0 0 0 0 -4.1620 5.0467 -0.1674 C 0 0 2 0 0 0 -5.1989 5.0433 0.1695 H 0 0 0 0 0 0 -3.3610 5.9581 0.7564 C 0 0 0 0 0 0 -3.5408 7.1716 0.7936 O 0 0 0 0 0 0 -2.4588 5.3264 1.5098 N 0 0 0 0 0 0 -2.2978 3.9614 1.3682 C 0 0 0 0 0 0 -1.4245 3.3638 2.1172 N 0 0 0 0 0 0 -1.1949 2.0009 1.9815 C 0 0 0 0 0 0 -1.0864 1.2570 2.9536 O 0 0 0 0 0 0 -0.9451 1.5746 0.7238 N 0 0 0 0 0 0 -0.7958 0.2430 0.2548 C 0 0 0 0 0 0 -0.0819 0.0524 -0.9470 C 0 0 0 0 0 0 0.0816 -1.2403 -1.4816 C 0 0 0 0 0 0 -0.4775 -2.3513 -0.8236 C 0 0 0 0 0 0 -1.2043 -2.1686 0.3672 C 0 0 0 0 0 0 -1.3690 -0.8769 0.9042 C 0 0 0 0 0 0 -0.2785 -3.9332 -1.4803 Cl 0 0 0 0 0 0 -3.4689 3.4066 0.0867 S 0 0 0 0 0 0 -3.0524 5.5263 -1.9880 H 0 0 0 0 0 0 -4.6304 4.7962 -2.2812 H 0 0 0 0 0 0 -4.5185 6.4774 -1.7712 H 0 0 0 0 0 0 -1.8955 5.8466 2.1627 H 0 0 0 0 0 0 -0.8425 2.2920 0.0244 H 0 0 0 0 0 0 0.3543 0.8941 -1.4646 H 0 0 0 0 0 0 0.6359 -1.3819 -2.3975 H 0 0 0 0 0 0 -1.6397 -3.0208 0.8676 H 0 0 0 0 0 0 -1.9466 -0.7665 1.8097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC01778266 > 2_R_19_4_1_3 > -16.8668 > 0.000155972 > 1 > 2_R_19_4_1_3 > 2_R_19_4_1_3 > ZINC01778266-487 $$$$ ZINC01786705 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.7843 -2.1672 -1.3186 C 0 0 0 0 0 0 0.7762 -0.6963 -1.2123 N 0 0 0 0 0 0 -0.0484 -0.0584 -0.3518 C 0 0 0 0 0 0 -0.8317 -0.6397 0.3995 O 0 0 0 0 0 0 0.1119 1.3864 -0.4174 C 0 0 0 0 0 0 -0.6180 2.2537 0.3146 C 0 0 0 0 0 0 -0.4823 3.7021 0.2874 C 0 0 0 0 0 0 0.7051 4.3173 0.4916 C 0 0 0 0 0 0 0.8396 5.7737 0.4496 C 0 0 0 0 0 0 2.0665 6.4338 0.6579 C 0 0 0 0 0 0 2.1203 7.8411 0.6011 C 0 0 0 0 0 0 0.9516 8.5845 0.3370 C 0 0 0 0 0 0 -0.2759 7.9244 0.1281 C 0 0 0 0 0 0 -0.3267 6.5174 0.1853 C 0 0 0 0 0 0 -1.5439 5.8234 -0.0213 N 0 0 0 0 0 0 -1.6973 4.4857 0.0088 C 0 0 0 0 0 0 -2.8055 3.9977 -0.1942 O 0 0 0 0 0 0 1.3482 1.7449 -1.6079 S 0 0 0 0 0 0 1.6022 0.0692 -1.9738 C 0 0 0 0 0 0 2.7252 -0.4271 -3.1052 S 0 0 0 0 0 0 0.5412 -2.4817 -2.3346 H 0 0 0 0 0 0 1.7672 -2.5664 -1.0643 H 0 0 0 0 0 0 0.0654 -2.6557 -0.6591 H 0 0 0 0 0 0 -1.3623 1.8483 0.9884 H 0 0 0 0 0 0 1.5945 3.7414 0.6982 H 0 0 0 0 0 0 2.9645 5.8685 0.8608 H 0 0 0 0 0 0 3.0596 8.3514 0.7606 H 0 0 0 0 0 0 0.9974 9.6633 0.2945 H 0 0 0 0 0 0 -1.1662 8.5022 -0.0739 H 0 0 0 0 0 0 -2.3744 6.3600 -0.2103 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC01786705 > 8.01967 > 7.92382e-05 > 1 > ZINC01786705-488 $$$$ ZINC01796946 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 5.3298 -1.5114 -1.3679 C 0 0 0 0 0 0 5.1980 -0.4069 -0.4891 O 0 0 0 0 0 0 4.9888 -0.6310 0.8144 C 0 0 0 0 0 0 4.8793 -1.7382 1.3273 O 0 0 0 0 0 0 4.8838 0.5667 1.4972 N 0 0 0 0 0 0 5.0628 1.8574 0.9450 N 0 0 0 0 0 0 4.1144 2.6673 0.4198 C 0 0 0 0 0 0 4.5612 4.1946 -0.0654 S 0 0 0 0 0 0 2.9054 2.0385 0.3742 N 0 0 0 0 0 0 1.6890 2.4544 -0.0330 C 0 0 0 0 0 0 1.4037 3.5866 -0.4196 O 0 0 0 0 0 0 0.7352 1.3606 0.0611 C 0 0 0 0 0 0 -0.5583 1.5374 -0.2721 C 0 0 0 0 0 0 -1.6234 0.5837 -0.2423 C 0 0 0 0 0 0 -2.9309 0.8044 -0.5906 C 0 0 0 0 0 0 -3.7471 -0.3566 -0.4489 C 0 0 0 0 0 0 -3.0490 -1.4452 0.0053 C 0 0 0 0 0 0 -1.3688 -1.0677 0.2698 S 0 0 0 0 0 0 5.4970 -1.1595 -2.3858 H 0 0 0 0 0 0 6.1749 -2.1380 -1.0798 H 0 0 0 0 0 0 4.4264 -2.1227 -1.3618 H 0 0 0 0 0 0 4.7753 0.5675 2.5017 H 0 0 0 0 0 0 6.0307 2.1498 0.9744 H 0 0 0 0 0 0 2.9279 1.0800 0.6734 H 0 0 0 0 0 0 1.0588 0.3882 0.4004 H 0 0 0 0 0 0 -0.8586 2.5210 -0.6106 H 0 0 0 0 0 0 -3.3271 1.7477 -0.9385 H 0 0 0 0 0 0 -4.8023 -0.3502 -0.6826 H 0 0 0 0 0 0 -3.4146 -2.4432 0.2006 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 M END > ZINC01796946 > -37.4196 > 7.16956e-05 > 1 > ZINC01796946-489 $$$$ ZINC01891607 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -3.2778 -1.7465 -0.1367 C 0 0 0 0 0 0 -1.8992 -1.1160 -0.2672 C 0 0 0 0 0 0 -1.3857 -0.9723 -1.3740 O 0 0 0 0 0 0 -1.2945 -0.7380 0.8670 N 0 0 0 0 0 0 -0.0163 -0.1183 0.8390 N 0 0 0 0 0 0 0.0281 1.2233 0.6948 C 0 0 0 0 0 0 -0.9760 1.9401 0.6732 O 0 0 0 0 0 0 1.4017 1.7005 0.6121 C 0 0 0 0 0 0 1.7151 2.9970 0.3983 C 0 0 0 0 0 0 3.0482 3.6229 0.3314 C 0 0 0 0 0 0 3.2198 4.7292 -0.5284 C 0 0 0 0 0 0 4.4756 5.3537 -0.6549 C 0 0 0 0 0 0 5.5767 4.8749 0.0781 C 0 0 0 0 0 0 5.4205 3.7732 0.9376 C 0 0 0 0 0 0 4.1626 3.1488 1.0627 C 0 0 0 0 0 0 6.4940 3.3205 1.6466 O 0 0 0 0 0 0 2.4675 0.3083 0.7838 S 0 0 0 0 0 0 1.1473 -0.8012 0.9621 C 0 0 0 0 0 0 1.3522 -2.4248 1.2883 S 0 0 0 0 0 0 -3.9768 -1.0479 0.3230 H 0 0 0 0 0 0 -3.6646 -2.0170 -1.1198 H 0 0 0 0 0 0 -3.2294 -2.6510 0.4696 H 0 0 0 0 0 0 -1.6665 -0.8100 1.7990 H 0 0 0 0 0 0 0.8925 3.6945 0.3039 H 0 0 0 0 0 0 2.3852 5.1038 -1.1041 H 0 0 0 0 0 0 4.5961 6.1989 -1.3166 H 0 0 0 0 0 0 6.5411 5.3528 -0.0181 H 0 0 0 0 0 0 4.0531 2.3195 1.7424 H 0 0 0 0 0 0 6.3130 2.5645 2.1827 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 M END > ZINC01891607 > -25.0822 > 0.000124258 > 1 > ZINC01891607-490 $$$$ ZINC01924519 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 4.5567 0.0909 -0.7901 C 0 0 0 0 0 0 3.3766 -0.7394 -0.3073 C 0 0 0 0 0 0 3.5715 -2.1321 -0.1651 C 0 0 0 0 0 0 2.4840 -2.9080 0.2902 C 0 0 0 0 0 0 2.4466 -4.2204 0.5403 N 0 0 0 0 0 0 1.1470 -4.4879 1.0008 N 0 0 0 0 0 0 0.4618 -3.3326 0.9994 C 0 0 0 0 0 0 1.2968 -2.3691 0.5671 N 0 0 0 0 0 0 1.0332 -0.9945 0.4172 C 0 0 0 0 0 0 2.1107 -0.1497 -0.0166 C 0 0 0 0 0 0 1.9510 1.2494 -0.1701 C 0 0 0 0 0 0 0.7203 1.8649 0.0786 C 0 0 0 0 0 0 -0.3611 1.0759 0.4733 C 0 0 0 0 0 0 -0.1992 -0.3112 0.6317 C 0 0 0 0 0 0 0.5421 3.5711 -0.1099 Cl 0 0 0 0 0 0 -1.1792 -3.2362 1.6418 S 0 0 0 0 0 0 -1.9978 -4.1256 0.2788 C 0 0 0 0 0 0 -1.9154 -3.5379 -1.1292 C 0 0 0 0 0 0 -1.2790 -2.4729 -1.2846 O 0 0 0 0 0 0 4.8299 0.8400 -0.0465 H 0 0 0 0 0 0 5.4339 -0.5305 -0.9718 H 0 0 0 0 0 0 4.3112 0.5944 -1.7258 H 0 0 0 0 0 0 4.5125 -2.6161 -0.3774 H 0 0 0 0 0 0 2.7643 1.8796 -0.4905 H 0 0 0 0 0 0 -1.3296 1.5231 0.6384 H 0 0 0 0 0 0 -1.0976 -0.8436 0.8800 H 0 0 0 0 0 0 -1.5901 -5.1349 0.2340 H 0 0 0 0 0 0 -3.0528 -4.2281 0.5268 H 0 0 0 0 0 0 -2.5135 -4.1604 -2.0310 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC01924519 > 18.2684 > 0.000131723 > 1 > ZINC01924519-491 $$$$ ZINC01948287 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.9700 -1.4921 -0.0743 C 0 0 0 0 0 0 1.4481 -0.2523 -0.0221 C 0 0 0 0 0 0 0.0370 0.0133 -0.0037 C 0 0 0 0 0 0 -0.9214 -0.8617 0.0112 N 0 0 0 0 0 0 -2.1949 -0.4629 0.0228 N 0 0 0 0 0 0 -3.2656 -1.2817 0.0391 C 0 0 0 0 0 0 -3.1308 -2.6898 0.0474 C 0 0 0 0 0 0 -4.2726 -3.5150 0.0647 C 0 0 0 0 0 0 -5.5575 -2.9392 0.0738 C 0 0 0 0 0 0 -5.6982 -1.5391 0.0657 C 0 0 0 0 0 0 -4.5569 -0.7141 0.0484 C 0 0 0 0 0 0 -7.5411 -0.7140 0.0790 Br 0 0 0 0 0 0 -0.0531 1.5071 -0.0125 C 0 0 0 0 0 0 -1.1245 2.1275 0.0081 O 0 0 0 0 0 0 1.2223 2.0029 -0.0191 N 0 0 0 0 0 0 2.1283 0.9332 -0.0220 N 0 0 0 0 0 0 1.6393 3.3105 -0.0627 C 0 0 0 0 0 0 0.8179 4.6957 -0.4696 S 0 0 0 0 0 0 2.9433 3.4302 0.2577 N 0 0 0 0 0 0 1.3381 -2.3713 -0.0860 H 0 0 0 0 0 0 3.0374 -1.6565 -0.1004 H 0 0 0 0 0 0 -2.3810 0.5433 0.0202 H 0 0 0 0 0 0 -2.1525 -3.1479 0.0408 H 0 0 0 0 0 0 -4.1613 -4.5892 0.0710 H 0 0 0 0 0 0 -6.4366 -3.5668 0.0871 H 0 0 0 0 0 0 -4.6872 0.3580 0.0423 H 0 0 0 0 0 0 2.8784 1.0266 -0.6930 H 0 0 0 0 0 0 3.4320 2.6458 0.6584 H 0 0 0 0 0 0 3.3298 4.3634 0.2649 H 0 0 0 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 16 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC01948287 > 67.1075 > 9.33708e-05 > 1 > ZINC01948287-492 $$$$ ZINC01986945 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 3.7296 3.1542 -0.0201 C 0 0 0 0 0 0 2.6655 1.7578 0.4316 S 0 0 0 0 0 0 1.0163 2.3129 0.1402 C 0 0 0 0 0 0 -0.1434 1.5138 0.3792 C 0 0 0 0 0 0 -1.1402 2.3757 0.0047 C 0 0 0 0 0 0 -0.5728 3.5630 -0.4103 N 0 0 0 0 0 0 -1.0931 4.3735 -0.7394 H 0 0 0 0 0 0 0.7728 3.5302 -0.3294 N 0 0 0 0 0 0 -2.4739 2.1085 0.0363 N 0 0 0 0 0 0 -3.4746 2.9193 -0.3453 C 0 0 0 0 0 0 -3.3038 4.0487 -0.8038 O 0 0 0 0 0 0 -4.8459 2.3357 -0.1804 C 0 0 0 0 0 0 -5.1288 1.0609 -0.7261 C 0 0 0 0 0 0 -6.4142 0.4984 -0.6046 C 0 0 0 0 0 0 -7.4302 1.2073 0.0616 C 0 0 0 0 0 0 -7.1583 2.4766 0.6057 C 0 0 0 0 0 0 -5.8746 3.0458 0.4892 C 0 0 0 0 0 0 -5.5537 4.8488 1.3510 Br 0 0 0 0 0 0 -0.2426 0.1869 0.8685 C 0 0 0 0 0 0 -0.3392 -0.8954 1.2660 N 0 0 0 0 0 0 3.5824 3.4185 -1.0675 H 0 0 0 0 0 0 3.4910 4.0246 0.5914 H 0 0 0 0 0 0 4.7778 2.8980 0.1312 H 0 0 0 0 0 0 -2.7531 1.2110 0.4026 H 0 0 0 0 0 0 -4.3657 0.5120 -1.2599 H 0 0 0 0 0 0 -6.6240 -0.4739 -1.0289 H 0 0 0 0 0 0 -8.4185 0.7799 0.1552 H 0 0 0 0 0 0 -7.9359 3.0204 1.1221 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 19 20 3 0 0 0 M END > ZINC01986945 > 10.1706 > 0.000115022 > 1 > ZINC01986945-493 $$$$ ZINC01986945 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 3.8183 2.9854 0.0557 C 0 0 0 0 0 0 2.6362 1.6966 0.5328 S 0 0 0 0 0 0 1.0345 2.3274 0.1469 C 0 0 0 0 0 0 -0.1356 1.6569 0.3845 C 0 0 0 0 0 0 -1.1158 2.5834 -0.0972 C 0 0 0 0 0 0 -0.5888 3.7009 -0.5885 N 0 0 0 0 0 0 1.4010 4.2431 -0.7150 H 0 0 0 0 0 0 0.7368 3.5370 -0.4301 N 0 0 0 0 0 0 -2.5032 2.2873 -0.0439 N 0 0 0 0 0 0 -3.5490 3.0506 -0.4036 C 0 0 0 0 0 0 -3.4832 4.1870 -0.8646 O 0 0 0 0 0 0 -4.8754 2.3790 -0.2046 C 0 0 0 0 0 0 -5.1037 1.1086 -0.7849 C 0 0 0 0 0 0 -6.3460 0.4631 -0.6326 C 0 0 0 0 0 0 -7.3739 1.0843 0.0998 C 0 0 0 0 0 0 -7.1561 2.3485 0.6789 C 0 0 0 0 0 0 -5.9155 3.0004 0.5321 C 0 0 0 0 0 0 -5.6694 4.7869 1.4509 Br 0 0 0 0 0 0 -0.3336 0.3756 0.9589 C 0 0 0 0 0 0 -0.5076 -0.6690 1.4251 N 0 0 0 0 0 0 3.7480 3.1953 -1.0118 H 0 0 0 0 0 0 3.6291 3.9044 0.6108 H 0 0 0 0 0 0 4.8350 2.6573 0.2736 H 0 0 0 0 0 0 -2.7529 1.3903 0.3386 H 0 0 0 0 0 0 -4.3311 0.6296 -1.3698 H 0 0 0 0 0 0 -6.5141 -0.5047 -1.0847 H 0 0 0 0 0 0 -8.3296 0.5937 0.2170 H 0 0 0 0 0 0 -7.9422 2.8253 1.2461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 19 20 3 0 0 0 M END > ZINC01986945 > 17.7906 > 6.73886e-05 > 1 > ZINC01986945-494 $$$$ ZINC01986945 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 3.8183 2.9854 0.0557 C 0 0 0 0 0 0 2.6362 1.6966 0.5328 S 0 0 0 0 0 0 1.0345 2.3274 0.1469 C 0 0 0 0 0 0 -0.1356 1.6569 0.3845 C 0 0 0 0 0 0 -1.1158 2.5834 -0.0972 C 0 0 0 0 0 0 -0.5888 3.7009 -0.5885 N 0 0 0 0 0 0 1.4010 4.2431 -0.7150 H 0 0 0 0 0 0 0.7368 3.5370 -0.4301 N 0 0 0 0 0 0 -2.5032 2.2873 -0.0439 N 0 0 0 0 0 0 -3.5490 3.0506 -0.4036 C 0 0 0 0 0 0 -3.4832 4.1870 -0.8646 O 0 0 0 0 0 0 -4.8754 2.3790 -0.2046 C 0 0 0 0 0 0 -5.1037 1.1086 -0.7849 C 0 0 0 0 0 0 -6.3460 0.4631 -0.6326 C 0 0 0 0 0 0 -7.3739 1.0843 0.0998 C 0 0 0 0 0 0 -7.1561 2.3485 0.6789 C 0 0 0 0 0 0 -5.9155 3.0004 0.5321 C 0 0 0 0 0 0 -5.6694 4.7869 1.4509 Br 0 0 0 0 0 0 -0.3336 0.3756 0.9589 C 0 0 0 0 0 0 -0.5076 -0.6690 1.4251 N 0 0 0 0 0 0 3.7480 3.1953 -1.0118 H 0 0 0 0 0 0 3.6291 3.9044 0.6108 H 0 0 0 0 0 0 4.8350 2.6573 0.2736 H 0 0 0 0 0 0 -2.7529 1.3903 0.3386 H 0 0 0 0 0 0 -4.3311 0.6296 -1.3698 H 0 0 0 0 0 0 -6.5141 -0.5047 -1.0847 H 0 0 0 0 0 0 -8.3296 0.5937 0.2170 H 0 0 0 0 0 0 -7.9422 2.8253 1.2461 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 19 20 3 0 0 0 M END > ZINC01986945 > 17.7906 > 6.73886e-05 > 1 > ZINC01986945-495 $$$$ ZINC01986946 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 3.7313 3.1711 -0.0515 C 0 0 0 0 0 0 2.6857 1.7274 0.2784 S 0 0 0 0 0 0 1.0265 2.2994 0.0977 C 0 0 0 0 0 0 -0.1225 1.4691 0.2737 C 0 0 0 0 0 0 -1.1333 2.3609 0.0297 C 0 0 0 0 0 0 -0.5830 3.5927 -0.2595 N 0 0 0 0 0 0 -1.1152 4.4325 -0.4751 H 0 0 0 0 0 0 0.7643 3.5616 -0.2187 N 0 0 0 0 0 0 -2.4646 2.0818 0.0656 N 0 0 0 0 0 0 -3.4793 2.9238 -0.1881 C 0 0 0 0 0 0 -3.3317 4.1233 -0.4243 O 0 0 0 0 0 0 -4.8503 2.3246 -0.0793 C 0 0 0 0 0 0 -5.9239 3.1124 0.3928 C 0 0 0 0 0 0 -7.2209 2.5700 0.4867 C 0 0 0 0 0 0 -7.4554 1.2373 0.0982 C 0 0 0 0 0 0 -6.3954 0.4511 -0.3905 C 0 0 0 0 0 0 -5.0987 0.9915 -0.4835 C 0 0 0 0 0 0 -6.6826 -1.1764 -0.8807 Cl 0 0 0 0 0 0 -0.2014 0.0938 0.6088 C 0 0 0 0 0 0 -0.2811 -1.0277 0.8814 N 0 0 0 0 0 0 3.5509 3.5463 -1.0590 H 0 0 0 0 0 0 3.5096 3.9686 0.6580 H 0 0 0 0 0 0 4.7844 2.9063 0.0390 H 0 0 0 0 0 0 -2.7285 1.1390 0.3076 H 0 0 0 0 0 0 -5.7520 4.1399 0.6851 H 0 0 0 0 0 0 -8.0363 3.1775 0.8527 H 0 0 0 0 0 0 -8.4491 0.8187 0.1667 H 0 0 0 0 0 0 -4.3089 0.3715 -0.8817 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 19 20 3 0 0 0 M END > ZINC01986946 > -2.06193 > 8.88874e-05 > 1 > ZINC01986946-496 $$$$ ZINC01986946 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 3.8232 2.9842 -0.0205 C 0 0 0 0 0 0 2.6602 1.6577 0.3960 S 0 0 0 0 0 0 1.0447 2.3105 0.1202 C 0 0 0 0 0 0 -0.1148 1.6138 0.3328 C 0 0 0 0 0 0 -1.1130 2.5747 -0.0296 C 0 0 0 0 0 0 -0.6063 3.7351 -0.4364 N 0 0 0 0 0 0 1.3775 4.2977 -0.5765 H 0 0 0 0 0 0 0.7245 3.5655 -0.3351 N 0 0 0 0 0 0 -2.4969 2.2651 0.0317 N 0 0 0 0 0 0 -3.5539 3.0687 -0.1700 C 0 0 0 0 0 0 -3.5062 4.2866 -0.3260 O 0 0 0 0 0 0 -4.8823 2.3754 -0.0745 C 0 0 0 0 0 0 -5.9896 3.0549 0.4804 C 0 0 0 0 0 0 -7.2468 2.4244 0.5645 C 0 0 0 0 0 0 -7.4081 1.1112 0.0830 C 0 0 0 0 0 0 -6.3152 0.4335 -0.4888 C 0 0 0 0 0 0 -5.0582 1.0622 -0.5719 C 0 0 0 0 0 0 -6.5136 -1.1690 -1.0929 Cl 0 0 0 0 0 0 -0.2894 0.2843 0.7943 C 0 0 0 0 0 0 -0.4441 -0.7992 1.1690 N 0 0 0 0 0 0 3.7124 3.2786 -1.0643 H 0 0 0 0 0 0 3.6553 3.8552 0.6133 H 0 0 0 0 0 0 4.8474 2.6427 0.1318 H 0 0 0 0 0 0 -2.7318 1.3131 0.2583 H 0 0 0 0 0 0 -5.8723 4.0677 0.8432 H 0 0 0 0 0 0 -8.0875 2.9503 0.9938 H 0 0 0 0 0 0 -8.3711 0.6255 0.1434 H 0 0 0 0 0 0 -4.2420 0.5279 -1.0354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 19 20 3 0 0 0 M END > ZINC01986946 > 4.91082 > 0.000152428 > 1 > ZINC01986946-497 $$$$ ZINC01986946 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 3.8232 2.9842 -0.0205 C 0 0 0 0 0 0 2.6602 1.6577 0.3960 S 0 0 0 0 0 0 1.0447 2.3105 0.1202 C 0 0 0 0 0 0 -0.1148 1.6138 0.3328 C 0 0 0 0 0 0 -1.1130 2.5747 -0.0296 C 0 0 0 0 0 0 -0.6063 3.7351 -0.4364 N 0 0 0 0 0 0 1.3775 4.2977 -0.5765 H 0 0 0 0 0 0 0.7245 3.5655 -0.3351 N 0 0 0 0 0 0 -2.4969 2.2651 0.0317 N 0 0 0 0 0 0 -3.5539 3.0687 -0.1700 C 0 0 0 0 0 0 -3.5062 4.2866 -0.3260 O 0 0 0 0 0 0 -4.8823 2.3754 -0.0745 C 0 0 0 0 0 0 -5.9896 3.0549 0.4804 C 0 0 0 0 0 0 -7.2468 2.4244 0.5645 C 0 0 0 0 0 0 -7.4081 1.1112 0.0830 C 0 0 0 0 0 0 -6.3152 0.4335 -0.4888 C 0 0 0 0 0 0 -5.0582 1.0622 -0.5719 C 0 0 0 0 0 0 -6.5136 -1.1690 -1.0929 Cl 0 0 0 0 0 0 -0.2894 0.2843 0.7943 C 0 0 0 0 0 0 -0.4441 -0.7992 1.1690 N 0 0 0 0 0 0 3.7124 3.2786 -1.0643 H 0 0 0 0 0 0 3.6553 3.8552 0.6133 H 0 0 0 0 0 0 4.8474 2.6427 0.1318 H 0 0 0 0 0 0 -2.7318 1.3131 0.2583 H 0 0 0 0 0 0 -5.8723 4.0677 0.8432 H 0 0 0 0 0 0 -8.0875 2.9503 0.9938 H 0 0 0 0 0 0 -8.3711 0.6255 0.1434 H 0 0 0 0 0 0 -4.2420 0.5279 -1.0354 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 19 20 3 0 0 0 M END > ZINC01986946 > 4.91082 > 0.000152428 > 1 > ZINC01986946-498 $$$$ ZINC02032940 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.3111 3.2021 -0.3489 C 0 0 0 0 0 0 -3.6633 1.7223 -0.0586 C 0 0 1 0 0 0 -4.3320 1.7107 0.8032 H 0 0 0 0 0 0 -4.4571 1.1647 -1.2531 C 0 0 0 0 0 0 -3.9100 0.3031 -1.9789 O 0 0 0 0 0 0 -2.4720 0.8803 0.2183 N 0 0 0 0 0 0 -1.1708 1.2926 -0.2239 C 0 0 0 0 0 0 -0.9027 1.4881 -1.5982 C 0 0 0 0 0 0 0.3804 1.8801 -2.0247 C 0 0 0 0 0 0 1.4070 2.0802 -1.0833 C 0 0 0 0 0 0 1.1489 1.8891 0.2899 C 0 0 0 0 0 0 -0.1350 1.4988 0.7168 C 0 0 0 0 0 0 2.3990 2.1318 1.4572 Cl 0 0 0 0 0 0 2.6392 2.4569 -1.5047 F 0 0 0 0 0 0 -2.6624 -0.2939 0.8813 C 0 0 0 0 0 0 -3.5573 -0.4690 1.7141 O 0 0 0 0 0 0 -1.6301 -1.3794 0.7077 C 0 0 0 0 0 0 -1.0722 -2.0144 1.8391 C 0 0 0 0 0 0 -0.1157 -3.0373 1.6823 C 0 0 0 0 0 0 0.2760 -3.4436 0.3917 C 0 0 0 0 0 0 -0.2974 -2.8352 -0.7416 C 0 0 0 0 0 0 -1.2532 -1.8128 -0.5837 C 0 0 0 0 0 0 -2.8085 3.3292 -1.3069 H 0 0 0 0 0 0 -4.2242 3.7963 -0.3988 H 0 0 0 0 0 0 -2.6857 3.6268 0.4349 H 0 0 0 0 0 0 -1.6836 1.3268 -2.3298 H 0 0 0 0 0 0 0.5763 2.0238 -3.0761 H 0 0 0 0 0 0 -0.3226 1.3547 1.7704 H 0 0 0 0 0 0 -1.3826 -1.7093 2.8284 H 0 0 0 0 0 0 0.3114 -3.5129 2.5527 H 0 0 0 0 0 0 1.0061 -4.2299 0.2699 H 0 0 0 0 0 0 -0.0149 -3.1536 -1.7343 H 0 0 0 0 0 0 -1.7112 -1.3564 -1.4535 H 0 0 0 0 0 0 -5.5902 1.6524 -1.4456 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 34 1 0 0 0 6 7 1 0 0 0 6 15 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC02032940 > 2_S_6_4_1_3 > 22.7156 > 7.79449e-05 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC02032940-499 $$$$ ZINC02052001 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.0745 2.2294 0.6977 C 0 0 0 0 0 0 1.7620 2.7215 0.8233 C 0 0 0 0 0 0 1.3567 3.8445 0.0735 C 0 0 0 0 0 0 2.2748 4.4881 -0.7817 C 0 0 0 0 0 0 3.5959 4.0017 -0.9173 C 0 0 0 0 0 0 3.9842 2.8640 -0.1712 C 0 0 0 0 0 0 4.5502 4.6708 -1.8240 N 0 3 0 0 0 0 5.6930 4.2304 -1.8886 O 0 0 0 0 0 0 4.1569 5.6474 -2.4537 O 0 5 0 0 0 0 0.0287 4.3201 0.1602 N 0 0 0 0 0 0 -0.2938 5.6184 0.5174 C 0 0 0 0 0 0 -1.6533 5.7329 0.5499 C 0 0 0 0 0 0 -2.1962 4.4679 0.1980 C 0 0 0 0 0 0 -1.1590 3.6140 -0.0562 C 0 0 0 0 0 0 -1.2099 2.2439 -0.4815 C 0 0 0 0 0 0 -0.5107 1.5974 -1.4361 C 0 0 0 0 0 0 -0.6096 0.1655 -1.6993 C 0 0 0 0 0 0 -1.3399 -0.6403 -1.1250 O 0 0 0 0 0 0 0.5372 -0.2696 -2.9997 S 0 0 0 0 0 0 1.0712 1.3938 -3.1569 C 0 0 0 0 0 0 2.2505 1.9345 -4.1860 S 0 0 0 0 0 0 0.3958 2.1867 -2.3017 N 0 0 0 0 0 0 3.3848 1.3643 1.2666 H 0 0 0 0 0 0 1.0632 2.2327 1.4879 H 0 0 0 0 0 0 1.9603 5.3525 -1.3496 H 0 0 0 0 0 0 4.9892 2.4760 -0.2642 H 0 0 0 0 0 0 0.4781 6.3441 0.7337 H 0 0 0 0 0 0 -2.2008 6.6295 0.8045 H 0 0 0 0 0 0 -3.2444 4.2141 0.1241 H 0 0 0 0 0 0 -1.8865 1.6401 0.1096 H 0 0 0 0 0 0 0.5631 3.1807 -2.2741 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 31 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC02052001 > 7.6768 > 7.10769e-05 > 1 > ZINC02052001-500 $$$$ ZINC02064440 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 4.6298 5.9730 0.8258 C 0 0 0 0 0 0 4.3196 4.5335 1.2662 C 0 0 0 0 0 0 4.6885 3.5019 0.1965 C 0 0 0 0 0 0 5.7862 3.5829 -0.3504 O 0 0 0 0 0 0 3.7323 2.5925 -0.0745 N 0 0 0 0 0 0 3.7368 1.4747 -0.8517 C 0 0 0 0 0 0 4.9988 0.6714 -1.5783 S 0 0 0 0 0 0 2.4931 0.9510 -0.9681 N 0 0 0 0 0 0 1.2566 1.6570 -0.9743 N 0 0 0 0 0 0 0.6578 2.0925 0.1431 C 0 0 0 0 0 0 1.2098 2.0824 1.2417 O 0 0 0 0 0 0 -0.7500 2.5894 -0.0166 C 0 0 0 0 0 0 -1.1602 3.2717 -1.1876 C 0 0 0 0 0 0 -2.4824 3.7461 -1.3070 C 0 0 0 0 0 0 -3.4006 3.5529 -0.2581 C 0 0 0 0 0 0 -2.9962 2.8901 0.9151 C 0 0 0 0 0 0 -1.6749 2.4155 1.0373 C 0 0 0 0 0 0 -5.2924 4.2336 -0.4349 Br 0 0 0 0 0 0 4.0871 6.2353 -0.0829 H 0 0 0 0 0 0 4.3502 6.6864 1.6008 H 0 0 0 0 0 0 5.6945 6.1038 0.6257 H 0 0 0 0 0 0 3.2639 4.4494 1.5273 H 0 0 0 0 0 0 4.8834 4.2961 2.1687 H 0 0 0 0 0 0 2.8735 2.7276 0.4415 H 0 0 0 0 0 0 2.3967 0.0542 -1.4259 H 0 0 0 0 0 0 0.8142 1.6422 -1.8811 H 0 0 0 0 0 0 -0.4693 3.4525 -1.9982 H 0 0 0 0 0 0 -2.7971 4.2667 -2.2000 H 0 0 0 0 0 0 -3.7012 2.7509 1.7218 H 0 0 0 0 0 0 -1.3704 1.9147 1.9465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC02064440 > -16.3061 > 0.000146585 > 1 > ZINC02064440-501 $$$$ ZINC02064530 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 3.3416 5.4904 0.2340 C 0 0 0 0 0 0 3.0566 4.0511 -0.1664 C 0 0 0 0 0 0 2.3049 3.8057 -1.1053 O 0 0 0 0 0 0 3.6116 3.0885 0.5820 N 0 0 0 0 0 0 3.6159 1.7186 0.1954 N 0 0 0 0 0 0 2.6098 0.8216 0.3315 C 0 0 0 0 0 0 3.0092 -0.7790 0.5466 S 0 0 0 0 0 0 1.3928 1.4216 0.2253 N 0 0 0 0 0 0 0.1418 0.9530 0.4035 C 0 0 0 0 0 0 -0.1695 -0.1686 0.8009 O 0 0 0 0 0 0 -0.9422 1.9276 0.0265 C 0 0 0 0 0 0 -0.7879 3.3207 0.2314 C 0 0 0 0 0 0 -1.8225 4.2118 -0.1182 C 0 0 0 0 0 0 -3.0237 3.7215 -0.6626 C 0 0 0 0 0 0 -3.1938 2.3382 -0.8539 C 0 0 0 0 0 0 -2.1597 1.4460 -0.5066 C 0 0 0 0 0 0 -4.5031 5.0021 -1.1591 Br 0 0 0 0 0 0 2.9770 5.6895 1.2417 H 0 0 0 0 0 0 4.4119 5.6938 0.1992 H 0 0 0 0 0 0 2.8443 6.1795 -0.4496 H 0 0 0 0 0 0 4.2067 3.2553 1.3812 H 0 0 0 0 0 0 4.5623 1.3658 0.1387 H 0 0 0 0 0 0 1.4310 2.3700 -0.1250 H 0 0 0 0 0 0 0.1178 3.7219 0.6606 H 0 0 0 0 0 0 -1.7006 5.2744 0.0324 H 0 0 0 0 0 0 -4.1196 1.9634 -1.2654 H 0 0 0 0 0 0 -2.3003 0.3832 -0.6515 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC02064530 > -21.1125 > 7.56314e-05 > 1 > ZINC02064530-502 $$$$ ZINC02064531 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 2.9564 6.0804 0.1311 C 0 0 0 0 0 0 4.0174 5.0729 0.6025 C 0 0 0 0 0 0 3.6174 3.6266 0.3111 C 0 0 0 0 0 0 3.0912 3.3295 -0.7584 O 0 0 0 0 0 0 3.8105 2.7272 1.2857 N 0 0 0 0 0 0 3.6645 1.3248 1.0839 N 0 0 0 0 0 0 2.5120 0.6128 1.0569 C 0 0 0 0 0 0 2.5548 -0.9727 1.5587 S 0 0 0 0 0 0 1.4832 1.3555 0.5653 N 0 0 0 0 0 0 0.1631 1.1072 0.4596 C 0 0 0 0 0 0 -0.4315 0.1151 0.8782 O 0 0 0 0 0 0 -0.6028 2.1657 -0.2885 C 0 0 0 0 0 0 -0.2526 3.5349 -0.1946 C 0 0 0 0 0 0 -0.9897 4.5099 -0.8963 C 0 0 0 0 0 0 -2.0904 4.1299 -1.6861 C 0 0 0 0 0 0 -2.4582 2.7746 -1.7714 C 0 0 0 0 0 0 -1.7204 1.7983 -1.0721 C 0 0 0 0 0 0 -3.1446 5.5304 -2.6873 Br 0 0 0 0 0 0 2.7800 5.9995 -0.9428 H 0 0 0 0 0 0 2.0041 5.9235 0.6381 H 0 0 0 0 0 0 3.2751 7.1030 0.3338 H 0 0 0 0 0 0 4.1999 5.2064 1.6693 H 0 0 0 0 0 0 4.9618 5.2710 0.0944 H 0 0 0 0 0 0 4.2062 2.9384 2.1907 H 0 0 0 0 0 0 4.5191 0.8378 1.3201 H 0 0 0 0 0 0 1.7735 2.2217 0.1302 H 0 0 0 0 0 0 0.5782 3.8539 0.4161 H 0 0 0 0 0 0 -0.7161 5.5526 -0.8294 H 0 0 0 0 0 0 -3.3080 2.4862 -2.3727 H 0 0 0 0 0 0 -2.0122 0.7587 -1.1388 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC02064531 > -18.4274 > 7.14414e-05 > 1 > ZINC02064531-503 $$$$ ZINC02068486 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 1.7516 -4.8420 0.5739 C 0 0 0 0 0 0 0.5784 -4.2524 0.2764 C 0 0 0 0 0 0 -0.6660 -5.0270 0.1180 C 0 0 0 0 0 0 -1.8799 -4.5566 0.6696 C 0 0 0 0 0 0 -3.0679 -5.3008 0.5268 C 0 0 0 0 0 0 -3.0526 -6.5252 -0.1659 C 0 0 0 0 0 0 -1.8491 -7.0069 -0.7122 C 0 0 0 0 0 0 -0.6614 -6.2627 -0.5674 C 0 0 0 0 0 0 -4.7547 -7.5907 -0.3720 Br 0 0 0 0 0 0 0.4480 -2.8819 0.0375 N 0 0 0 0 0 0 1.5290 -2.0471 0.0551 N 0 0 0 0 0 0 1.2491 -0.7866 -0.0560 C 0 0 0 0 0 0 -0.0399 -0.2643 -0.0531 N 0 0 0 0 0 0 -0.2000 1.0529 -0.1812 C 0 0 0 0 0 0 -1.2969 1.6021 -0.1711 O 0 0 0 0 0 0 1.0953 1.8316 -0.3299 C 0 0 0 0 0 0 2.3993 0.6012 -0.2085 S 0 0 0 0 0 0 1.8193 -5.9071 0.7366 H 0 0 0 0 0 0 2.6659 -4.2742 0.6646 H 0 0 0 0 0 0 -1.9000 -3.6288 1.2220 H 0 0 0 0 0 0 -3.9919 -4.9390 0.9531 H 0 0 0 0 0 0 -1.8398 -7.9479 -1.2422 H 0 0 0 0 0 0 0.2559 -6.6396 -0.9961 H 0 0 0 0 0 0 -0.4133 -2.5253 -0.3587 H 0 0 0 0 0 0 -0.8412 -0.8408 0.1245 H 0 0 0 0 0 0 1.1277 2.3343 -1.2962 H 0 0 0 0 0 0 1.1891 2.5741 0.4623 H 0 0 0 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC02068486 > -21.3188 > 0.000147944 > 1 > ZINC02068486-504 $$$$ ZINC02081763 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.8621 8.3226 -0.3015 C 0 0 0 0 0 0 3.0179 7.0616 -0.2849 C 0 0 0 0 0 0 1.6247 7.1521 -0.0886 C 0 0 0 0 0 0 0.8320 5.9887 -0.0708 C 0 0 0 0 0 0 1.4224 4.7153 -0.2431 C 0 0 0 0 0 0 2.8202 4.6317 -0.4434 C 0 0 0 0 0 0 3.6148 5.7938 -0.4633 C 0 0 0 0 0 0 5.3174 5.6445 -0.7144 Cl 0 0 0 0 0 0 0.6001 3.5508 -0.2432 N 0 0 0 0 0 0 0.8852 2.3015 0.1653 C 0 0 0 0 0 0 1.9607 1.9193 0.6275 O 0 0 0 0 0 0 -0.3181 1.5116 -0.0313 C 0 0 0 0 0 0 -0.4091 0.1936 0.2631 C 0 0 0 0 0 0 -1.4742 -0.7662 0.2321 C 0 0 0 0 0 0 -1.3384 -2.1002 -0.0560 C 0 0 0 0 0 0 -2.5729 -2.8125 -0.0079 C 0 0 0 0 0 0 -3.6352 -2.0108 0.3179 C 0 0 0 0 0 0 -3.1399 -0.3603 0.5722 S 0 0 0 0 0 0 -1.3044 2.4041 -0.6158 C 0 0 0 0 0 0 -2.4395 2.1822 -1.0250 O 0 0 0 0 0 0 -0.7169 3.5919 -0.6836 N 0 0 0 0 0 0 4.6147 8.2844 0.4867 H 0 0 0 0 0 0 4.3742 8.4232 -1.2590 H 0 0 0 0 0 0 3.2558 9.2152 -0.1467 H 0 0 0 0 0 0 1.1567 8.1158 0.0533 H 0 0 0 0 0 0 -0.2306 6.0892 0.0959 H 0 0 0 0 0 0 3.3023 3.6760 -0.5891 H 0 0 0 0 0 0 0.4947 -0.2324 0.6766 H 0 0 0 0 0 0 -0.4046 -2.5861 -0.2993 H 0 0 0 0 0 0 -2.6356 -3.8716 -0.2126 H 0 0 0 0 0 0 -4.6763 -2.2800 0.4211 H 0 0 0 0 0 0 -1.0284 4.4480 -1.1116 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 9 21 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 M END > ZINC02081763 > 14.3217 > 0.000101781 > 1 > ZINC02081763-505 $$$$ ZINC02112370 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.2143 -2.5396 0.0329 C 0 0 0 0 0 0 3.6032 -1.0621 0.1482 C 0 0 0 0 0 0 2.4268 -0.2056 0.0251 N 0 0 0 0 0 0 2.4527 1.1484 0.1164 C 0 0 0 0 0 0 3.7926 2.0985 0.3449 S 0 0 0 0 0 0 1.2228 1.6917 -0.0047 N 0 0 0 0 0 0 -0.0117 1.0169 -0.0313 N 0 0 0 0 0 0 -1.0748 1.6295 -0.5603 C 0 0 0 0 0 0 -0.9948 2.7293 -1.1016 O 0 0 0 0 0 0 -2.3533 0.8988 -0.3733 C 0 0 0 0 0 0 -2.5132 -0.4649 -0.4596 C 0 0 0 0 0 0 -4.1413 -1.0020 -0.1953 S 0 0 0 0 0 0 -4.6940 0.6556 0.0091 C 0 0 0 0 0 0 -3.6117 1.5885 -0.1275 C 0 0 0 0 0 0 -3.9504 2.9583 0.0126 C 0 0 0 0 0 0 -5.2662 3.3881 0.2700 C 0 0 0 0 0 0 -6.2992 2.4454 0.4015 C 0 0 0 0 0 0 -6.0117 1.0760 0.2697 C 0 0 0 0 0 0 4.0963 -3.1744 0.1254 H 0 0 0 0 0 0 2.5170 -2.8314 0.8187 H 0 0 0 0 0 0 2.7545 -2.7571 -0.9318 H 0 0 0 0 0 0 4.3243 -0.8050 -0.6299 H 0 0 0 0 0 0 4.0904 -0.8801 1.1080 H 0 0 0 0 0 0 1.5583 -0.6430 -0.2309 H 0 0 0 0 0 0 1.0840 2.6946 -0.0718 H 0 0 0 0 0 0 -0.0473 0.2246 0.5897 H 0 0 0 0 0 0 -1.7595 -1.2064 -0.6800 H 0 0 0 0 0 0 -3.1719 3.6998 -0.0927 H 0 0 0 0 0 0 -5.4813 4.4435 0.3647 H 0 0 0 0 0 0 -7.3107 2.7738 0.5985 H 0 0 0 0 0 0 -6.7982 0.3420 0.3640 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC02112370 > -26.0764 > 8.79564e-05 > 1 > ZINC02112370-506 $$$$ ZINC02123463 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 5.7847 6.4328 -3.0754 C 0 0 0 0 0 0 4.4410 6.1512 -2.7597 C 0 0 0 0 0 0 3.9361 6.4326 -1.4734 C 0 0 0 0 0 0 4.7924 7.0018 -0.5035 C 0 0 0 0 0 0 6.1362 7.2836 -0.8191 C 0 0 0 0 0 0 6.6332 6.9992 -2.1049 C 0 0 0 0 0 0 7.1745 7.9784 0.3706 Cl 0 0 0 0 0 0 2.6468 6.1482 -1.2069 N 0 0 0 0 0 0 1.9399 6.3568 0.0476 C 0 0 0 0 0 0 0.5765 5.6860 0.0637 C 0 0 0 0 0 0 -0.5516 6.4186 0.0955 C 0 0 0 0 0 0 -1.8992 5.8108 0.1110 C 0 0 0 0 0 0 -2.9199 6.4931 0.1361 O 0 0 0 0 0 0 -1.9451 4.4451 0.0922 O 0 0 0 0 0 0 -0.8197 3.6503 0.0738 C 0 0 0 0 0 0 0.4863 4.2147 0.0597 C 0 0 0 0 0 0 1.6251 3.3680 0.0523 C 0 0 0 0 0 0 1.4178 1.9805 0.0520 C 0 0 0 0 0 0 0.1514 1.4375 0.0619 C 0 0 0 0 0 0 -0.9943 2.2466 0.0736 C 0 0 0 0 0 0 0.2364 0.0831 0.0597 O 0 0 0 0 0 0 1.6091 -0.2155 0.0500 C 0 0 0 0 0 0 2.3392 0.9846 0.0432 O 0 0 0 0 0 0 6.1644 6.2137 -4.0625 H 0 0 0 0 0 0 3.8047 5.7149 -3.5162 H 0 0 0 0 0 0 4.4362 7.2319 0.4886 H 0 0 0 0 0 0 7.6642 7.2164 -2.3437 H 0 0 0 0 0 0 2.0821 5.8153 -1.9768 H 0 0 0 0 0 0 1.8234 7.4313 0.1987 H 0 0 0 0 0 0 2.5270 5.9828 0.8880 H 0 0 0 0 0 0 -0.5038 7.4971 0.1028 H 0 0 0 0 0 0 2.6312 3.7598 0.0435 H 0 0 0 0 0 0 -1.9806 1.8071 0.0841 H 0 0 0 0 0 0 1.8644 -0.7944 0.9386 H 0 0 0 0 0 0 1.8515 -0.7971 -0.8404 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M END > ZINC02123463 > 14.7102 > 8.78304e-05 > 1 > ZINC02123463-507 $$$$ ZINC02165482 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.2142 0.1350 -1.5280 C 0 0 0 0 0 0 -0.1914 0.5075 -0.1063 C 0 0 0 0 0 0 0.3745 -0.0471 0.8342 O 0 0 0 0 0 0 -1.2605 1.5335 0.0672 C 0 0 0 0 0 0 -1.9184 2.1265 -1.0370 C 0 0 0 0 0 0 -2.9234 3.0932 -0.8349 C 0 0 0 0 0 0 -3.2806 3.4938 0.4726 C 0 0 0 0 0 0 -2.6375 2.8939 1.5733 C 0 0 0 0 0 0 -1.6344 1.9254 1.3727 C 0 0 0 0 0 0 -4.2737 4.4162 0.7068 O 0 0 0 0 0 0 -4.1969 5.6669 0.2071 C 0 0 0 0 0 0 -3.2687 6.1046 -0.4709 O 0 0 0 0 0 0 -5.3391 6.3424 0.5958 N 0 0 0 0 0 0 -5.7292 7.6810 0.3245 C 0 0 0 0 0 0 -4.9600 8.6096 -0.4201 C 0 0 0 0 0 0 -5.4400 9.9172 -0.6317 C 0 0 0 0 0 0 -6.6847 10.3087 -0.1049 C 0 0 0 0 0 0 -7.4529 9.3907 0.6364 C 0 0 0 0 0 0 -6.9750 8.0841 0.8486 C 0 0 0 0 0 0 -7.7178 7.2042 1.5625 F 0 0 0 0 0 0 -4.7041 10.8018 -1.3434 F 0 0 0 0 0 0 -0.6318 -0.2936 -2.0643 H 0 0 0 0 0 0 0.5699 1.0143 -2.0640 H 0 0 0 0 0 0 1.0168 -0.6020 -1.5069 H 0 0 0 0 0 0 -1.6673 1.8547 -2.0514 H 0 0 0 0 0 0 -3.4149 3.5363 -1.6893 H 0 0 0 0 0 0 -2.9112 3.1795 2.5786 H 0 0 0 0 0 0 -1.1486 1.4820 2.2314 H 0 0 0 0 0 0 -5.9815 5.7952 1.1495 H 0 0 0 0 0 0 -4.0005 8.3527 -0.8406 H 0 0 0 0 0 0 -7.0452 11.3131 -0.2716 H 0 0 0 0 0 0 -8.4086 9.6844 1.0438 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 M END > ZINC02165482 > 4.57226 > 7.75298e-05 > 1 > ZINC02165482-508 $$$$ ZINC02173747 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.4683 4.1751 -0.3479 C 0 0 0 0 0 0 1.2587 3.4430 -0.2216 O 0 0 0 0 0 0 1.3354 2.0793 -0.0274 C 0 0 0 0 0 0 2.5402 1.3932 0.2691 C 0 0 0 0 0 0 2.5401 -0.0023 0.4818 C 0 0 0 0 0 0 1.3286 -0.7212 0.4054 C 0 0 0 0 0 0 0.1284 -0.0489 0.1108 C 0 0 0 0 0 0 0.1315 1.3414 -0.1220 C 0 0 0 0 0 0 -1.0537 1.9811 -0.3867 O 0 0 0 0 0 0 -1.3458 2.3330 -1.6521 C 0 0 0 0 0 0 -0.6640 2.0578 -2.6391 O 0 0 0 0 0 0 -2.5383 3.0391 -1.6244 N 0 0 0 0 0 0 -3.2423 3.6392 -2.7027 C 0 0 0 0 0 0 -4.2848 4.5311 -2.3719 C 0 0 0 0 0 0 -5.0348 5.1596 -3.3845 C 0 0 0 0 0 0 -4.7546 4.8985 -4.7380 C 0 0 0 0 0 0 -3.7218 4.0030 -5.0809 C 0 0 0 0 0 0 -2.9704 3.3742 -4.0681 C 0 0 0 0 0 0 -3.3729 3.6668 -6.7384 Cl 0 0 0 0 0 0 -5.4848 5.5097 -5.7012 F 0 0 0 0 0 0 3.8097 -0.7008 0.7887 C 0 0 0 0 0 0 3.8958 -1.9074 1.0107 O 0 0 0 0 0 0 3.0296 4.1809 0.5871 H 0 0 0 0 0 0 3.0959 3.7763 -1.1463 H 0 0 0 0 0 0 2.2363 5.2102 -0.5984 H 0 0 0 0 0 0 3.4756 1.9262 0.3449 H 0 0 0 0 0 0 1.3171 -1.7901 0.5715 H 0 0 0 0 0 0 -0.7970 -0.6030 0.0528 H 0 0 0 0 0 0 -2.8976 3.1796 -0.6939 H 0 0 0 0 0 0 -4.5164 4.7462 -1.3387 H 0 0 0 0 0 0 -5.8289 5.8447 -3.1281 H 0 0 0 0 0 0 -2.1950 2.6882 -4.3716 H 0 0 0 0 0 0 4.6869 -0.0535 0.8066 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 M END > ZINC02173747 > 11.5503 > 6.57691e-05 > 1 > ZINC02173747-509 $$$$ ZINC02211925 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.9634 -5.9057 -2.9253 C 0 0 0 0 0 0 -1.8281 -6.0364 -1.5153 C 0 0 0 0 0 0 -2.2209 -4.8435 -0.9758 C 0 0 0 0 0 0 -2.5975 -3.9818 -1.9662 O 0 0 0 0 0 0 -2.4334 -4.6424 -3.1440 C 0 0 0 0 0 0 -2.3215 -4.3413 0.4346 C 0 0 0 0 0 0 -2.4095 -2.8659 0.5206 N 0 0 0 0 0 0 -1.2670 -2.1448 0.3287 C 0 0 0 0 0 0 -0.1689 -2.7096 0.2561 O 0 0 0 0 0 0 -1.3918 -0.6815 0.2053 C 0 0 0 0 0 0 -0.2933 0.0620 -0.0825 C 0 0 0 0 0 0 -0.1161 1.4496 -0.3805 C 0 0 0 0 0 0 0.8681 2.3413 -0.0402 C 0 0 0 0 0 0 0.5113 3.5904 -0.6233 C 0 0 0 0 0 0 -0.6594 3.3478 -1.2762 C 0 0 0 0 0 0 -1.0602 2.0584 -1.1554 O 0 0 0 0 0 0 -1.6969 4.7202 -2.3324 Br 0 0 0 0 0 0 -2.7268 -0.1080 0.4349 C 0 0 0 0 0 0 -2.9871 1.0899 0.5169 O 0 0 0 0 0 0 -3.7287 -0.9769 0.5937 N 0 0 0 0 0 0 -3.6463 -2.3108 0.6233 C 0 0 0 0 0 0 -4.6792 -2.9627 0.7619 O 0 0 0 0 0 0 -1.7459 -6.6434 -3.6842 H 0 0 0 0 0 0 -1.4838 -6.8980 -0.9619 H 0 0 0 0 0 0 -2.6940 -4.0810 -4.0298 H 0 0 0 0 0 0 -1.4582 -4.6951 1.0008 H 0 0 0 0 0 0 -3.1630 -4.8344 0.9236 H 0 0 0 0 0 0 0.6331 -0.4806 -0.2082 H 0 0 0 0 0 0 1.7378 2.1224 0.5621 H 0 0 0 0 0 0 1.0334 4.5343 -0.5756 H 0 0 0 0 0 0 -4.6486 -0.5835 0.7116 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 M END > ZINC02211925 > -52.7519 > 7.08234e-05 > 1 > ZINC02211925-510 $$$$ ZINC02216933 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.2030 2.4286 8.8837 C 0 0 0 0 0 0 -0.0448 1.2101 8.2232 C 0 0 0 0 0 0 -0.0300 1.1545 6.8160 C 0 0 0 0 0 0 0.2155 2.3238 6.0599 C 0 0 0 0 0 0 0.4860 3.5367 6.7279 C 0 0 0 0 0 0 0.4715 3.5908 8.1355 C 0 0 0 0 0 0 0.2968 2.3035 4.6413 N 0 0 0 0 0 0 -0.5911 1.7936 3.7462 C 0 0 0 0 0 0 -2.0997 1.1600 4.0909 S 0 0 0 0 0 0 -0.0641 1.9068 2.4998 N 0 0 0 0 0 0 -0.6928 1.4299 1.2609 C 0 0 1 0 0 0 -1.1724 0.4652 1.4391 H 0 0 0 0 0 0 -1.7515 2.4035 0.7094 C 0 0 0 0 0 0 -1.7568 2.1875 -1.0992 S 0 0 0 0 0 0 -1.2964 3.4409 -1.7088 O 0 0 0 0 0 0 -2.9974 1.5296 -1.5239 O 0 0 0 0 0 0 -0.3964 0.9896 -1.1584 C 0 0 0 0 0 0 0.3549 1.2100 0.1524 C 0 0 2 0 0 0 0.9812 2.0979 0.0475 H 0 0 0 0 0 0 1.4270 -0.1641 0.5226 Cl 0 0 0 0 0 0 0.1889 2.4704 9.9635 H 0 0 0 0 0 0 -0.2469 0.3156 8.7943 H 0 0 0 0 0 0 -0.2134 0.2109 6.3223 H 0 0 0 0 0 0 0.6928 4.4367 6.1677 H 0 0 0 0 0 0 0.6650 4.5251 8.6422 H 0 0 0 0 0 0 1.0773 2.8193 4.2713 H 0 0 0 0 0 0 0.8875 2.2277 2.4185 H 0 0 0 0 0 0 -1.5224 3.4486 0.9087 H 0 0 0 0 0 0 -2.7507 2.1914 1.0915 H 0 0 0 0 0 0 0.1998 1.1599 -2.0530 H 0 0 0 0 0 0 -0.8449 -0.0019 -1.2091 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 M END > ZINC02216933 > 11_S_10_18_13_12 > 18_R_20_17_11_19 > -36.7917 > 7.1188e-05 > 1 > 11_S_10_18_13_12 > 18_R_20_17_11_19 > 11_S_10_18_13_12 > 18_R_20_17_11_19 > ZINC02216933-511 $$$$ ZINC02216969 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 2.9137 -1.6384 1.8253 C 0 0 0 0 0 0 1.5947 -1.5843 1.3181 C 0 0 0 0 0 0 1.1506 -0.3714 0.7718 C 0 0 0 0 0 0 1.9643 0.7398 0.7250 C 0 0 0 0 0 0 3.2767 0.7143 1.2207 C 0 0 0 0 0 0 3.7645 -0.4946 1.7820 C 0 0 0 0 0 0 5.1600 -0.5245 2.3101 C 0 0 0 0 0 0 5.9038 0.4572 2.2779 O 0 0 0 0 0 0 5.6520 -1.8457 2.9082 C 0 0 0 0 0 0 7.3654 -1.7794 3.5241 S 0 0 0 0 0 0 7.4644 -3.4326 4.0805 C 0 0 0 0 0 0 8.6271 -3.8666 4.6491 N 0 0 0 0 0 0 9.4502 -3.2948 4.7752 H 0 0 0 0 0 0 8.4569 -5.1756 4.9972 C 0 0 0 0 0 0 9.2550 -6.1588 5.6028 C 0 0 0 0 0 0 8.6736 -7.4266 5.7853 C 0 0 0 0 0 0 7.3423 -7.6345 5.3558 C 0 0 0 0 0 0 6.5667 -6.6891 4.7704 N 0 0 0 0 0 0 7.1296 -5.4915 4.6032 C 0 0 0 0 0 0 6.5269 -4.3843 4.0312 N 0 0 0 0 0 0 9.5724 -8.7006 6.5197 Cl 0 0 0 0 0 0 1.2935 1.7704 0.1517 O 0 0 0 0 0 0 0.0195 1.2707 -0.1647 C 0 0 0 0 0 0 -0.0574 -0.0753 0.2298 O 0 0 0 0 0 0 3.2509 -2.5749 2.2449 H 0 0 0 0 0 0 0.9450 -2.4467 1.3476 H 0 0 0 0 0 0 3.8928 1.6014 1.1709 H 0 0 0 0 0 0 4.9960 -2.1277 3.7315 H 0 0 0 0 0 0 5.5840 -2.6250 2.1493 H 0 0 0 0 0 0 10.2685 -5.9643 5.9184 H 0 0 0 0 0 0 6.8809 -8.6027 5.4886 H 0 0 0 0 0 0 -0.1466 1.3473 -1.2399 H 0 0 0 0 0 0 -0.7412 1.8502 0.3599 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC02216969 > -13.65 > 0.000123692 > 1 > ZINC02216969-512 $$$$ ZINC02216969 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 2.9005 -1.3129 2.4014 C 0 0 0 0 0 0 1.5665 -0.8682 2.5523 C 0 0 0 0 0 0 1.1161 0.1554 1.7059 C 0 0 0 0 0 0 1.9378 0.7182 0.7534 C 0 0 0 0 0 0 3.2651 0.2963 0.5822 C 0 0 0 0 0 0 3.7597 -0.7377 1.4191 C 0 0 0 0 0 0 5.1711 -1.1882 1.2389 C 0 0 0 0 0 0 5.9217 -0.6984 0.3937 O 0 0 0 0 0 0 5.6700 -2.3057 2.1596 C 0 0 0 0 0 0 7.4033 -2.7826 1.8600 S 0 0 0 0 0 0 7.5354 -4.0294 3.0807 C 0 0 0 0 0 0 6.5510 -4.3957 3.9055 N 0 0 0 0 0 0 9.5206 -4.5339 2.6946 H 0 0 0 0 0 0 7.1527 -5.3937 4.6566 C 0 0 0 0 0 0 6.6852 -6.2089 5.7071 C 0 0 0 0 0 0 7.5729 -7.1504 6.2699 C 0 0 0 0 0 0 8.8934 -7.2489 5.7695 C 0 0 0 0 0 0 9.3935 -6.4909 4.7630 N 0 0 0 0 0 0 8.5014 -5.5993 4.2535 C 0 0 0 0 0 0 8.6891 -4.6926 3.2364 N 0 0 0 0 0 0 7.0496 -8.1710 7.5568 Cl 0 0 0 0 0 0 1.2583 1.6780 0.0770 O 0 0 0 0 0 0 -0.0296 1.7039 0.6371 C 0 0 0 0 0 0 -0.1058 0.7429 1.6590 O 0 0 0 0 0 0 3.2429 -2.1013 3.0554 H 0 0 0 0 0 0 0.9100 -1.2990 3.2939 H 0 0 0 0 0 0 3.8871 0.7559 -0.1733 H 0 0 0 0 0 0 5.5712 -1.9805 3.1951 H 0 0 0 0 0 0 5.0380 -3.1831 2.0245 H 0 0 0 0 0 0 5.6739 -6.1130 6.0693 H 0 0 0 0 0 0 9.5757 -7.9692 6.1988 H 0 0 0 0 0 0 -0.7679 1.4787 -0.1335 H 0 0 0 0 0 0 -0.2290 2.6938 1.0493 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 14 1 0 0 0 13 20 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 M END > ZINC02216969 > -16.1962 > 9.15375e-05 > 1 > ZINC02216969-513 $$$$ ZINC02222979 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.1983 1.5400 0.7583 C 0 0 0 0 0 0 -2.3263 1.0849 -0.4256 C 0 0 0 0 0 0 -1.0463 1.8254 -0.4953 N 0 0 0 0 0 0 0.0473 1.3614 0.1531 C 0 0 0 0 0 0 0.0526 0.3343 0.8322 O 0 0 0 0 0 0 1.2034 2.2230 -0.0380 C 0 0 0 0 0 0 2.4235 1.9599 0.4758 C 0 0 0 0 0 0 3.6044 2.7967 0.3224 C 0 0 0 0 0 0 3.6089 4.1123 0.6253 C 0 0 0 0 0 0 4.6897 4.9476 0.4883 O 0 0 0 0 0 0 5.8730 4.4391 0.0051 C 0 0 0 0 0 0 6.9745 5.3083 -0.1326 C 0 0 0 0 0 0 8.2044 4.8263 -0.6246 C 0 0 0 0 0 0 8.3355 3.4713 -0.9805 C 0 0 0 0 0 0 7.2394 2.5972 -0.8456 C 0 0 0 0 0 0 6.0057 3.0775 -0.3529 C 0 0 0 0 0 0 4.8384 2.1751 -0.2035 C 0 0 0 0 0 0 4.8901 0.9807 -0.5026 O 0 0 0 0 0 0 9.2743 5.6612 -0.7606 O 0 0 0 0 0 0 0.7164 3.5697 -1.0469 S 0 0 0 0 0 0 -0.9121 2.9893 -1.1899 C 0 0 0 0 0 0 -2.0581 3.8290 -2.0673 S 0 0 0 0 0 0 -2.6855 1.3916 1.7095 H 0 0 0 0 0 0 -3.4668 2.5940 0.6795 H 0 0 0 0 0 0 -4.1261 0.9683 0.7948 H 0 0 0 0 0 0 -2.8901 1.1691 -1.3555 H 0 0 0 0 0 0 -2.1370 0.0136 -0.3324 H 0 0 0 0 0 0 2.5417 1.0581 1.0634 H 0 0 0 0 0 0 2.7511 4.6410 1.0137 H 0 0 0 0 0 0 6.8612 6.3458 0.1440 H 0 0 0 0 0 0 9.2783 3.1012 -1.3577 H 0 0 0 0 0 0 7.3482 1.5573 -1.1212 H 0 0 0 0 0 0 9.1055 6.5529 -0.4988 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC02222979 > 19.0254 > 0.000100932 > 1 > ZINC02222979-514 $$$$ ZINC02239289 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.1857 6.3976 0.3088 C 0 0 0 0 0 0 -0.0901 5.6589 -0.2110 O 0 0 0 0 0 0 -0.1429 4.2842 -0.1453 C 0 0 0 0 0 0 0.9626 3.5771 -0.6531 C 0 0 0 0 0 0 0.9924 2.1693 -0.6259 C 0 0 0 0 0 0 -0.0840 1.4261 -0.0905 C 0 0 0 0 0 0 -1.1913 2.1416 0.4188 C 0 0 0 0 0 0 -1.2260 3.5503 0.3954 C 0 0 0 0 0 0 -0.0615 -0.0532 -0.0744 C 0 0 0 0 0 0 -1.2415 -0.8099 -0.2630 C 0 0 0 0 0 0 -1.1654 -2.1885 -0.2323 C 0 0 0 0 0 0 0.0557 -2.7574 -0.0180 N 0 0 0 0 0 0 1.1977 -1.9473 0.1615 C 0 0 0 0 0 0 1.1285 -0.6088 0.1299 N 0 0 0 0 0 0 2.2410 -2.8126 0.3483 C 0 0 0 0 0 0 1.6598 -4.0884 0.2696 C 0 0 0 0 0 0 0.3721 -4.0940 0.0540 N 0 0 0 0 0 0 2.3542 -5.2786 0.4031 N 0 0 0 0 0 0 -2.3788 -3.0862 -0.4295 C 0 0 0 0 0 0 -2.5882 -3.8433 0.6477 F 0 0 0 0 0 0 -3.4728 -2.3444 -0.6213 F 0 0 0 0 0 0 -2.2241 -3.8639 -1.5011 F 0 0 0 0 0 0 -2.1092 6.1697 -0.2251 H 0 0 0 0 0 0 -1.3260 6.2066 1.3736 H 0 0 0 0 0 0 -0.9903 7.4631 0.1884 H 0 0 0 0 0 0 1.7984 4.1220 -1.0672 H 0 0 0 0 0 0 1.8539 1.6509 -1.0216 H 0 0 0 0 0 0 -2.0249 1.6066 0.8480 H 0 0 0 0 0 0 -2.0951 4.0442 0.8016 H 0 0 0 0 0 0 -2.1929 -0.3212 -0.4458 H 0 0 0 0 0 0 3.2712 -2.5515 0.5174 H 0 0 0 0 0 0 3.3472 -5.3170 0.5712 H 0 0 0 0 0 0 1.8627 -6.1577 0.3340 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M END > ZINC02239289 > -57.5247 > 0.000107982 > 1 > ZINC02239289-515 $$$$ ZINC02241350 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.6277 -2.2235 0.4533 C 0 0 0 0 0 0 1.3540 -0.7471 0.2064 C 0 0 0 0 0 0 2.4101 0.1704 -0.0294 C 0 0 0 0 0 0 2.1221 1.5317 -0.2689 C 0 0 0 0 0 0 0.7903 1.9860 -0.2644 C 0 0 0 0 0 0 -0.2581 1.0796 -0.0201 C 0 0 0 0 0 0 0.0209 -0.2796 0.2139 C 0 0 0 0 0 0 -1.0024 -1.1350 0.4473 F 0 0 0 0 0 0 3.7608 -0.2477 -0.0247 N 0 0 0 0 0 0 4.5099 -0.6038 1.0375 C 0 0 0 0 0 0 5.7271 -0.9993 0.6322 N 0 0 0 0 0 0 5.7490 -0.8838 -0.7510 N 0 0 0 0 0 0 4.5435 -0.4315 -1.0977 C 0 0 0 0 0 0 4.0235 -0.1288 -2.8053 S 0 0 0 0 0 0 4.0940 -0.6189 2.4433 C 0 0 0 0 0 0 3.4030 0.4888 2.9850 C 0 0 0 0 0 0 2.9601 0.4758 4.3217 C 0 0 0 0 0 0 3.2069 -0.6480 5.1313 C 0 0 0 0 0 0 3.9029 -1.7525 4.6058 C 0 0 0 0 0 0 4.3534 -1.7417 3.2716 C 0 0 0 0 0 0 5.0328 -2.8344 2.8108 O 0 0 0 0 0 0 2.4335 -2.5913 -0.1820 H 0 0 0 0 0 0 1.9046 -2.3880 1.4947 H 0 0 0 0 0 0 0.7473 -2.8306 0.2415 H 0 0 0 0 0 0 2.9236 2.2328 -0.4560 H 0 0 0 0 0 0 0.5719 3.0280 -0.4479 H 0 0 0 0 0 0 -1.2828 1.4217 -0.0135 H 0 0 0 0 0 0 5.1829 -0.5181 -3.3431 H 0 0 0 0 0 0 3.2095 1.3581 2.3750 H 0 0 0 0 0 0 2.4304 1.3269 4.7258 H 0 0 0 0 0 0 2.8678 -0.6636 6.1570 H 0 0 0 0 0 0 4.0977 -2.6125 5.2304 H 0 0 0 0 0 0 5.5234 -2.6451 2.0172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 33 1 0 0 0 M END > ZINC02241350 > 28.9477 > 6.06038e-05 > 1 > ZINC02241350-516 $$$$ ZINC02265498 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.4628 -1.3522 0.5636 C 0 0 0 0 0 0 1.7732 -0.2122 0.3890 C 0 0 0 0 0 0 0.2794 -0.0498 0.1629 C 0 0 2 0 0 0 0.0057 -0.5888 -0.7431 H 0 0 0 0 0 0 0.0538 1.4808 -0.0154 C 0 0 2 0 0 0 1.4774 2.0256 0.1736 C 0 0 0 0 0 0 1.7865 3.2089 0.0668 O 0 0 0 0 0 0 2.3477 1.0429 0.3754 N 0 0 0 0 0 0 -0.9115 2.0873 1.0428 C 0 0 0 0 0 0 -0.4626 1.9127 2.2864 F 0 0 0 0 0 0 -1.0583 3.3972 0.8355 F 0 0 0 0 0 0 -2.1189 1.5331 0.9266 F 0 0 0 0 0 0 -0.4635 1.8108 -1.3464 N 0 0 0 0 0 0 -0.0562 1.6074 -2.6499 C 0 0 0 0 0 0 -0.6686 2.2239 -3.6580 N 0 0 0 0 0 0 -0.0699 1.8646 -4.8632 C 0 0 0 0 0 0 -0.4350 2.3080 -6.1525 C 0 0 0 0 0 0 0.2525 1.8672 -7.3006 C 0 0 0 0 0 0 1.3270 0.9661 -7.1758 C 0 0 0 0 0 0 1.7153 0.5052 -5.9035 C 0 0 0 0 0 0 1.0218 0.9517 -4.7630 C 0 0 0 0 0 0 1.2926 0.5423 -3.0721 S 0 0 0 0 0 0 -0.4859 -0.6904 1.2476 C 0 0 0 0 0 0 -1.0804 -1.2034 2.0974 N 0 0 0 0 0 0 1.9633 -2.3117 0.5638 H 0 0 0 0 0 0 3.5333 -1.3540 0.7141 H 0 0 0 0 0 0 3.3375 1.1976 0.4925 H 0 0 0 0 0 0 -1.1116 2.5849 -1.2767 H 0 0 0 0 0 0 -1.2584 2.9991 -6.2467 H 0 0 0 0 0 0 -0.0455 2.2219 -8.2777 H 0 0 0 0 0 0 1.8534 0.6299 -8.0597 H 0 0 0 0 0 0 2.5393 -0.1854 -5.7987 H 0 0 0 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 23 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 23 24 3 0 0 0 M END > ZINC02265498 > 3_R_23_5_2_4 > 5_S_13_9_6_3 > -14.3172 > 0.000174109 > 1 > 3_R_23_5_2_4 > 5_S_13_9_6_3 > 3_R_23_5_2_4 > 5_S_13_9_6_3 > ZINC02265498-517 $$$$ ZINC02266640 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.4007 -5.9072 -6.0317 C 0 0 0 0 0 0 2.0159 -5.8984 -4.5910 C 0 0 0 0 0 0 1.4948 -6.9299 -3.8519 C 0 0 0 0 0 0 1.2419 -6.5739 -2.4942 C 0 0 0 0 0 0 1.5675 -5.2725 -2.2114 C 0 0 0 0 0 0 2.2070 -4.4606 -3.6211 S 0 0 0 0 0 0 1.4517 -4.5717 -0.9310 C 0 0 0 0 0 0 1.1191 -5.1812 0.0867 O 0 0 0 0 0 0 1.7833 -3.0724 -0.8356 C 0 0 0 0 0 0 0.9003 -2.2427 0.1281 C 0 0 1 0 0 0 1.1777 -0.7630 -0.0143 C 0 0 0 0 0 0 2.3790 -0.0765 0.2359 C 0 0 0 0 0 0 2.3980 1.3219 0.0380 C 0 0 0 0 0 0 1.2354 2.0062 -0.3953 C 0 0 0 0 0 0 0.0306 1.3063 -0.6338 C 0 0 0 0 0 0 0.0397 -0.0839 -0.4303 C 0 0 0 0 0 0 -1.0044 -0.9954 -0.5766 N 0 0 0 0 0 0 -0.5976 -2.2322 -0.2736 C 0 0 0 0 0 0 -1.3130 -3.2293 -0.2865 O 0 0 0 0 0 0 4.0991 2.3555 0.3716 Br 0 0 0 0 0 0 1.0474 -2.6532 1.4737 O 0 0 0 0 0 0 1.8225 -5.1713 -6.5908 H 0 0 0 0 0 0 3.4576 -5.6678 -6.1511 H 0 0 0 0 0 0 2.2250 -6.8846 -6.4817 H 0 0 0 0 0 0 1.2879 -7.9203 -4.2318 H 0 0 0 0 0 0 0.8331 -7.2706 -1.7757 H 0 0 0 0 0 0 1.6847 -2.6288 -1.8242 H 0 0 0 0 0 0 2.8311 -2.9733 -0.5556 H 0 0 0 0 0 0 3.2576 -0.6027 0.5788 H 0 0 0 0 0 0 1.2737 3.0762 -0.5375 H 0 0 0 0 0 0 -0.8596 1.8273 -0.9550 H 0 0 0 0 0 0 -1.9463 -0.7474 -0.8327 H 0 0 0 0 0 0 0.7032 -3.5397 1.5193 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 21 33 1 0 0 0 M END > ZINC02266640 > 10_R_21_18_11_9 > 3.01772 > 0.000111116 > 1 > 10_R_21_18_11_9 > 10_R_21_18_11_9 > ZINC02266640-518 $$$$ ZINC02283662 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.6567 -3.1884 -1.1401 C 0 0 0 0 0 0 0.6623 -2.2401 -0.7838 O 0 0 0 0 0 0 1.0703 -0.9691 -0.4309 C 0 0 0 0 0 0 2.4244 -0.5508 -0.4008 C 0 0 0 0 0 0 2.7585 0.7660 -0.0284 C 0 0 0 0 0 0 1.7486 1.6819 0.3188 C 0 0 0 0 0 0 0.4007 1.2812 0.2935 C 0 0 0 0 0 0 0.0629 -0.0388 -0.0802 C 0 0 0 0 0 0 -1.3021 -0.4472 -0.1076 N 0 0 0 0 0 0 -1.8285 -1.0110 1.0158 C 0 0 0 0 0 0 -1.1799 -1.0320 2.0700 O 0 0 0 0 0 0 -3.1911 -1.5747 0.9298 C 0 0 0 0 0 0 -3.7157 -2.1738 2.0333 C 0 0 0 0 0 0 -4.9797 -2.8980 2.2605 C 0 0 0 0 0 0 -5.6769 -2.7697 3.4976 C 0 0 0 0 0 0 -6.8209 -3.5236 3.5338 C 0 0 0 0 0 0 -7.0611 -4.4062 2.0494 S 0 0 0 0 0 0 -5.5929 -3.7506 1.3789 C 0 0 0 0 0 0 -3.8935 -1.4038 -0.3546 C 0 0 0 0 0 0 -5.0482 -1.7418 -0.6003 O 0 0 0 0 0 0 -3.2108 -0.8114 -1.3382 N 0 0 0 0 0 0 -1.9640 -0.3345 -1.2864 C 0 0 0 0 0 0 -1.4908 0.2000 -2.2882 O 0 0 0 0 0 0 2.3432 -3.3758 -0.3133 H 0 0 0 0 0 0 1.1776 -4.1346 -1.3909 H 0 0 0 0 0 0 2.2219 -2.8636 -2.0148 H 0 0 0 0 0 0 3.2286 -1.2216 -0.6593 H 0 0 0 0 0 0 3.7940 1.0736 -0.0089 H 0 0 0 0 0 0 2.0071 2.6913 0.6048 H 0 0 0 0 0 0 -0.3712 1.9874 0.5616 H 0 0 0 0 0 0 -3.0873 -2.2078 2.9124 H 0 0 0 0 0 0 -5.3255 -2.1408 4.3032 H 0 0 0 0 0 0 -7.5392 -3.6153 4.3359 H 0 0 0 0 0 0 -5.2972 -4.0311 0.3782 H 0 0 0 0 0 0 -3.6920 -0.7020 -2.2160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 18 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 M END > ZINC02283662 > -20.57 > 7.03078e-05 > 1 > ZINC02283662-519 $$$$ ZINC02301356 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.0004 2.6857 -0.7933 C 0 0 0 0 0 0 -0.0745 1.2708 -0.7937 O 0 0 0 0 0 0 0.5049 0.5927 -1.7916 C 0 0 0 0 0 0 1.1094 1.0976 -2.7379 O 0 0 0 0 0 0 0.3325 -0.9195 -1.6414 C 0 0 0 0 0 0 1.0413 -1.7556 -2.5945 N 0 0 0 0 0 0 0.4581 -2.3932 -3.6838 C 0 0 0 0 0 0 1.4195 -3.0929 -4.3643 C 0 0 0 0 0 0 2.6615 -2.8951 -3.6771 C 0 0 0 0 0 0 2.4003 -2.0408 -2.5648 C 0 0 0 0 0 0 3.4237 -1.6474 -1.6810 C 0 0 0 0 0 0 4.7385 -2.1032 -1.8894 C 0 0 0 0 0 0 5.0206 -2.9509 -2.9773 C 0 0 0 0 0 0 3.9924 -3.3413 -3.8599 C 0 0 0 0 0 0 1.2760 -3.9318 -5.5692 C 0 0 0 0 0 0 0.2255 -4.6253 -6.0636 C 0 0 0 0 0 0 -1.0994 -4.8425 -5.4787 C 0 0 0 0 0 0 -1.5304 -4.4376 -4.4031 O 0 0 0 0 0 0 -1.8554 -5.5983 -6.2792 N 0 0 0 0 0 0 -1.3514 -6.0590 -7.4330 C 0 0 0 0 0 0 -2.1621 -7.0083 -8.5234 S 0 0 0 0 0 0 0.2811 -5.5037 -7.5912 S 0 0 0 0 0 0 1.0374 3.0204 -0.7599 H 0 0 0 0 0 0 -0.4700 3.0997 -1.6866 H 0 0 0 0 0 0 -0.5160 3.0856 0.0796 H 0 0 0 0 0 0 0.6543 -1.2041 -0.6397 H 0 0 0 0 0 0 -0.7306 -1.1505 -1.7035 H 0 0 0 0 0 0 -0.5972 -2.2783 -3.8829 H 0 0 0 0 0 0 3.2015 -0.9943 -0.8518 H 0 0 0 0 0 0 5.5303 -1.8028 -1.2171 H 0 0 0 0 0 0 6.0310 -3.3016 -3.1370 H 0 0 0 0 0 0 4.2210 -3.9912 -4.6902 H 0 0 0 0 0 0 2.1635 -3.9348 -6.1853 H 0 0 0 0 0 0 -2.7966 -5.8365 -6.0155 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 5 27 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M END > ZINC02301356 > -4.21184 > 8.25145e-05 > 1 > ZINC02301356-520 $$$$ ZINC02322500 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.4304 0.2633 1.4254 C 0 0 0 0 0 0 5.8279 0.0856 1.4285 C 0 0 0 0 0 0 6.5532 0.1864 0.2263 C 0 0 0 0 0 0 5.8845 0.4778 -0.9776 C 0 0 0 0 0 0 4.4874 0.6552 -0.9816 C 0 0 0 0 0 0 3.7570 0.5390 0.2187 C 0 0 0 0 0 0 2.3071 0.6767 0.2077 C 0 0 0 0 0 0 1.5720 1.7523 0.6444 C 0 0 0 0 0 0 -0.1478 1.5717 0.4701 S 0 0 0 0 0 0 0.0632 -0.0323 -0.2133 C 0 0 0 0 0 0 1.4445 -0.3877 -0.2900 C 0 0 0 0 0 0 1.6735 -1.6840 -0.8213 C 0 0 0 0 0 0 0.6348 -2.4489 -1.2091 N 0 0 0 0 0 0 -0.6012 -1.9758 -1.0807 C 0 0 0 0 0 0 -0.9923 -0.7995 -0.6006 N 0 0 0 0 0 0 2.9039 -2.1998 -0.9635 N 0 0 0 0 0 0 3.2594 -3.5867 -1.1883 C 0 0 0 0 0 0 4.7750 -3.6918 -1.3798 C 0 0 0 0 0 0 5.4111 -3.0693 -0.2765 O 0 0 0 0 0 0 8.5511 -0.1018 0.2242 Br 0 0 0 0 0 0 3.8746 0.1671 2.3470 H 0 0 0 0 0 0 6.3441 -0.1422 2.3492 H 0 0 0 0 0 0 6.4443 0.5543 -1.8978 H 0 0 0 0 0 0 3.9744 0.8637 -1.9096 H 0 0 0 0 0 0 1.9581 2.6704 1.0633 H 0 0 0 0 0 0 -1.3916 -2.6352 -1.4081 H 0 0 0 0 0 0 3.6642 -1.6785 -0.5384 H 0 0 0 0 0 0 2.9379 -4.1799 -0.3311 H 0 0 0 0 0 0 2.7335 -3.9711 -2.0636 H 0 0 0 0 0 0 5.0793 -4.7374 -1.4474 H 0 0 0 0 0 0 5.0824 -3.2009 -2.3048 H 0 0 0 0 0 0 6.3477 -3.1643 -0.3717 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC02322500 > -50.8083 > 0.000181438 > 1 > ZINC02322500-521 $$$$ ZINC02328283 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -1.2345 2.1335 0.5263 C 0 0 0 0 0 0 0.0716 1.4528 0.6002 N 0 0 0 0 0 0 1.1206 1.8623 -0.1475 C 0 0 0 0 0 0 1.0704 2.8057 -0.9364 O 0 0 0 0 0 0 2.3050 1.0501 0.0869 C 0 0 0 0 0 0 3.4937 1.2740 -0.5119 C 0 0 0 0 0 0 4.7005 0.4836 -0.3187 C 0 0 0 0 0 0 4.7234 -0.8581 -0.4657 C 0 0 0 0 0 0 5.8294 -1.6509 -0.2842 O 0 0 0 0 0 0 7.0207 -1.0667 0.0789 C 0 0 0 0 0 0 8.1482 -1.8926 0.2642 C 0 0 0 0 0 0 9.3871 -1.3328 0.6368 C 0 0 0 0 0 0 9.5010 0.0570 0.8253 C 0 0 0 0 0 0 8.3790 0.8882 0.6419 C 0 0 0 0 0 0 7.1362 0.3299 0.2685 C 0 0 0 0 0 0 5.9417 1.1861 0.0709 C 0 0 0 0 0 0 5.9778 2.4083 0.2254 O 0 0 0 0 0 0 10.4821 -2.1254 0.8179 O 0 0 0 0 0 0 1.8977 -0.1785 1.2697 S 0 0 0 0 0 0 0.2646 0.3863 1.4209 C 0 0 0 0 0 0 -0.8311 -0.3454 2.4456 S 0 0 0 0 0 0 -2.0108 1.4428 0.1937 H 0 0 0 0 0 0 -1.5219 2.5235 1.5039 H 0 0 0 0 0 0 -1.2473 2.9781 -0.1642 H 0 0 0 0 0 0 3.5631 2.1027 -1.2054 H 0 0 0 0 0 0 3.8620 -1.4451 -0.7480 H 0 0 0 0 0 0 8.0478 -2.9575 0.1165 H 0 0 0 0 0 0 10.4507 0.4866 1.1109 H 0 0 0 0 0 0 8.4747 1.9551 0.7886 H 0 0 0 0 0 0 10.3235 -3.0449 0.6704 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC02328283 > 12.1092 > 0.00011328 > 1 > ZINC02328283-522 $$$$ ZINC02350291 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 7.0262 6.4837 0.7035 C 0 0 0 0 0 0 5.8002 5.6448 0.4054 C 0 0 0 0 0 0 5.9105 4.4897 -0.3951 C 0 0 0 0 0 0 4.7721 3.7089 -0.6753 C 0 0 0 0 0 0 3.5104 4.0728 -0.1516 C 0 0 0 0 0 0 3.4042 5.2368 0.6374 C 0 0 0 0 0 0 4.5410 6.0181 0.9178 C 0 0 0 0 0 0 1.5996 5.7917 1.3602 Br 0 0 0 0 0 0 2.3818 3.3722 -0.3904 N 0 0 0 0 0 0 2.0766 2.0509 -0.6852 C 0 0 0 0 0 0 2.9842 1.1487 -0.8620 N 0 0 0 0 0 0 2.6625 -0.1721 -1.1566 C 0 0 0 0 0 0 3.5549 -0.9987 -1.3409 O 0 0 0 0 0 0 1.2339 -0.6665 -1.2598 C 0 0 0 0 0 0 0.9699 -2.0273 -1.5306 C 0 0 0 0 0 0 -0.3621 -2.4698 -1.6259 C 0 0 0 0 0 0 -1.3952 -1.5366 -1.4473 C 0 0 0 0 0 0 -1.1691 -0.2369 -1.1884 N 0 0 0 0 0 0 0.1136 0.1720 -1.0999 C 0 0 0 0 0 0 0.2860 1.8765 -0.7549 S 0 0 0 0 0 0 7.1801 7.2202 -0.0856 H 0 0 0 0 0 0 6.9185 7.0127 1.6510 H 0 0 0 0 0 0 7.9177 5.8589 0.7684 H 0 0 0 0 0 0 6.8680 4.1950 -0.8007 H 0 0 0 0 0 0 4.8816 2.8321 -1.2965 H 0 0 0 0 0 0 4.4369 6.9047 1.5257 H 0 0 0 0 0 0 1.5893 3.9489 -0.1363 H 0 0 0 0 0 0 1.7734 -2.7369 -1.6666 H 0 0 0 0 0 0 -0.5885 -3.5058 -1.8322 H 0 0 0 0 0 0 -2.4291 -1.8419 -1.5138 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 20 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC02350291 > -38.6246 > 0.000149751 > 1 > ZINC02350291-523 $$$$ ZINC02357442 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -1.2372 2.1356 0.5691 C 0 0 0 0 0 0 0.0681 1.4515 0.6234 N 0 0 0 0 0 0 1.1138 1.8729 -0.1223 C 0 0 0 0 0 0 1.0606 2.8305 -0.8939 O 0 0 0 0 0 0 2.2980 1.0547 0.0910 C 0 0 0 0 0 0 3.4842 1.2880 -0.5091 C 0 0 0 0 0 0 4.6903 0.4919 -0.3363 C 0 0 0 0 0 0 4.7101 -0.8465 -0.5111 C 0 0 0 0 0 0 5.8153 -1.6445 -0.3494 O 0 0 0 0 0 0 7.0075 -1.0691 0.0227 C 0 0 0 0 0 0 8.1343 -1.8981 0.1884 C 0 0 0 0 0 0 9.3735 -1.3480 0.5693 C 0 0 0 0 0 0 9.4892 0.0390 0.7863 C 0 0 0 0 0 0 8.3684 0.8733 0.6226 C 0 0 0 0 0 0 7.1257 0.3228 0.2408 C 0 0 0 0 0 0 5.9341 1.1843 0.0642 C 0 0 0 0 0 0 5.9711 2.4029 0.2431 O 0 0 0 0 0 0 10.6821 0.5837 1.1552 O 0 0 0 0 0 0 1.8947 -0.1951 1.2526 S 0 0 0 0 0 0 0.2635 0.3696 1.4232 C 0 0 0 0 0 0 -0.8282 -0.3791 2.4398 S 0 0 0 0 0 0 -2.0163 1.4526 0.2275 H 0 0 0 0 0 0 -1.5189 2.5075 1.5554 H 0 0 0 0 0 0 -1.2521 2.9932 -0.1051 H 0 0 0 0 0 0 3.5520 2.1295 -1.1871 H 0 0 0 0 0 0 3.8469 -1.4262 -0.8027 H 0 0 0 0 0 0 8.0457 -2.9617 0.0221 H 0 0 0 0 0 0 10.2259 -1.9996 0.6914 H 0 0 0 0 0 0 8.4640 1.9373 0.7907 H 0 0 0 0 0 0 11.3836 -0.0427 1.2408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC02357442 > 1.08606 > 8.15967e-05 > 1 > ZINC02357442-524 $$$$ ZINC02363732 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 7.1452 -2.0057 -0.1163 C 0 0 0 0 0 0 5.6638 -2.0848 0.1693 C 0 0 0 0 0 0 4.9554 -0.9843 -0.1192 N 0 0 0 0 0 0 3.6415 -1.1135 0.1049 C 0 0 0 0 0 0 2.5222 -0.2014 -0.0670 C 0 0 0 0 0 0 2.3378 1.1201 -0.5309 C 0 0 0 0 0 0 1.0530 1.7025 -0.5558 C 0 0 0 0 0 0 -0.0740 0.9749 -0.1169 C 0 0 0 0 0 0 0.0774 -0.3440 0.3534 C 0 0 0 0 0 0 1.3636 -0.9064 0.3720 C 0 0 0 0 0 0 1.7149 -2.1689 0.7996 O 0 0 0 0 0 0 3.0794 -2.2990 0.6275 C 0 0 0 0 0 0 3.9301 -3.3766 0.8704 C 0 0 0 0 0 0 5.2569 -3.2327 0.7002 N 0 0 0 0 0 0 3.3843 -4.9025 1.5571 S 0 0 0 0 0 0 4.0347 -6.0914 0.3454 C 0 0 0 0 0 0 3.8646 -5.7621 -1.1380 C 0 0 0 0 0 0 3.0780 -4.8412 -1.4521 O 0 0 0 0 0 0 0.8560 3.3195 -1.1237 Cl 0 0 0 0 0 0 7.7099 -2.0733 0.8125 H 0 0 0 0 0 0 7.4395 -2.8329 -0.7625 H 0 0 0 0 0 0 7.4049 -1.0725 -0.6158 H 0 0 0 0 0 0 3.1980 1.6767 -0.8708 H 0 0 0 0 0 0 -1.0530 1.4293 -0.1439 H 0 0 0 0 0 0 -0.7716 -0.9197 0.6904 H 0 0 0 0 0 0 5.1035 -6.1944 0.5278 H 0 0 0 0 0 0 3.5852 -7.0648 0.5307 H 0 0 0 0 0 0 4.5245 -6.4536 -1.9422 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC02363732 > -107.287 > 0.000120623 > 1 > ZINC02363732-525 $$$$ ZINC02368753 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.8697 7.5802 -1.2697 C 0 0 0 0 0 0 -2.8578 6.2510 -1.0719 C 0 0 0 0 0 0 -2.3046 5.4800 0.1118 C 0 0 2 0 0 0 -1.2193 5.5393 0.0334 H 0 0 0 0 0 0 -2.7839 4.0088 -0.0768 C 0 0 2 0 0 0 -3.3709 4.0839 -1.4996 C 0 0 0 0 0 0 -3.7190 3.1221 -2.1751 O 0 0 0 0 0 0 -3.3937 5.3339 -1.9502 N 0 0 0 0 0 0 -3.8640 3.6083 0.9787 C 0 0 0 0 0 0 -3.2968 3.5022 2.1816 F 0 0 0 0 0 0 -4.8109 4.5471 1.0316 F 0 0 0 0 0 0 -4.4956 2.4693 0.7105 F 0 0 0 0 0 0 -1.5898 3.1433 -0.0393 N 0 0 0 0 0 0 -1.5181 1.8095 -0.1286 C 0 0 0 0 0 0 -2.4796 1.0654 -0.2566 O 0 0 0 0 0 0 -0.1178 1.2741 -0.0717 C 0 0 0 0 0 0 0.8418 1.7607 -0.9908 C 0 0 0 0 0 0 2.1611 1.2683 -0.9803 C 0 0 0 0 0 0 2.5332 0.2810 -0.0503 C 0 0 0 0 0 0 1.5854 -0.2119 0.8661 C 0 0 0 0 0 0 0.2627 0.2752 0.8626 C 0 0 0 0 0 0 -0.8316 -0.3468 2.0495 Cl 0 0 0 0 0 0 -2.6202 6.1200 1.4013 C 0 0 0 0 0 0 -2.8573 6.6320 2.4100 N 0 0 0 0 0 0 -3.3069 8.0205 -2.1554 H 0 0 0 0 0 0 -2.4476 8.2598 -0.5412 H 0 0 0 0 0 0 -3.7756 5.5872 -2.8498 H 0 0 0 0 0 0 -0.7042 3.5977 0.0917 H 0 0 0 0 0 0 0.5617 2.4992 -1.7283 H 0 0 0 0 0 0 2.8853 1.6387 -1.6924 H 0 0 0 0 0 0 3.5432 -0.1031 -0.0408 H 0 0 0 0 0 0 1.8720 -0.9689 1.5817 H 0 0 0 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 23 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 23 24 3 0 0 0 M END > ZINC02368753 > 3_R_23_5_2_4 > 5_S_13_9_6_3 > -11.7724 > 0.000120824 > 1 > 3_R_23_5_2_4 > 5_S_13_9_6_3 > 3_R_23_5_2_4 > 5_S_13_9_6_3 > ZINC02368753-526 $$$$ ZINC02368755 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.2060 -1.6962 0.0894 C 0 0 0 0 0 0 1.6301 -0.4871 -0.0219 C 0 0 0 0 0 0 2.2947 0.8767 -0.0156 C 0 0 1 0 0 0 2.8119 0.9678 -0.9703 H 0 0 0 0 0 0 1.1354 1.9148 0.0763 C 0 0 1 0 0 0 -0.0836 0.9943 -0.1262 C 0 0 0 0 0 0 -1.2346 1.3723 -0.3136 O 0 0 0 0 0 0 0.2721 -0.2860 -0.1443 N 0 0 0 0 0 0 1.1019 2.6290 1.4655 C 0 0 0 0 0 0 1.1740 1.7204 2.4401 F 0 0 0 0 0 0 2.1449 3.4544 1.5698 F 0 0 0 0 0 0 -0.0080 3.3237 1.6972 F 0 0 0 0 0 0 1.2870 2.8524 -1.0525 N 0 0 0 0 0 0 0.5430 3.9221 -1.3595 C 0 0 0 0 0 0 -0.4224 4.3090 -0.7169 O 0 0 0 0 0 0 0.9880 4.6310 -2.6045 C 0 0 0 0 0 0 1.1010 3.8981 -3.8096 C 0 0 0 0 0 0 1.4975 4.5331 -5.0023 C 0 0 0 0 0 0 1.7829 5.9103 -5.0016 C 0 0 0 0 0 0 1.6706 6.6490 -3.8089 C 0 0 0 0 0 0 1.2743 6.0216 -2.6105 C 0 0 0 0 0 0 1.2038 6.9872 -1.1767 Cl 0 0 0 0 0 0 3.3607 0.9819 0.9968 C 0 0 0 0 0 0 4.2054 1.0565 1.7820 N 0 0 0 0 0 0 1.6236 -2.6073 0.0839 H 0 0 0 0 0 0 3.2776 -1.7996 0.1979 H 0 0 0 0 0 0 -0.3931 -1.0403 -0.2322 H 0 0 0 0 0 0 2.0607 2.6944 -1.6726 H 0 0 0 0 0 0 0.8581 2.8453 -3.8296 H 0 0 0 0 0 0 1.5718 3.9674 -5.9207 H 0 0 0 0 0 0 2.0836 6.4032 -5.9151 H 0 0 0 0 0 0 1.8918 7.7066 -3.8081 H 0 0 0 0 0 0 1 2 2 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 3 23 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 23 24 3 0 0 0 M END > ZINC02368755 > 3_S_23_5_2_4 > 5_R_13_9_6_3 > -11.7724 > 0.000148727 > 1 > 3_S_23_5_2_4 > 5_R_13_9_6_3 > 3_S_23_5_2_4 > 5_R_13_9_6_3 > ZINC02368755-527 $$$$ ZINC02371323 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 7.8411 2.8516 -5.1801 C 0 0 0 0 0 0 7.5359 1.8873 -4.1067 N 0 0 0 0 0 0 6.2814 1.7463 -3.6236 C 0 0 0 0 0 0 5.3199 2.4015 -4.0279 O 0 0 0 0 0 0 6.2083 0.7377 -2.5743 C 0 0 0 0 0 0 5.0621 0.4209 -1.9333 C 0 0 0 0 0 0 4.8498 -0.5590 -0.8969 C 0 0 0 0 0 0 5.7080 -1.5903 -0.3991 C 0 0 0 0 0 0 5.1626 -2.3015 0.5745 N 0 0 0 0 0 0 3.9489 -1.7464 0.7341 N 0 0 0 0 0 0 3.2984 -2.0709 1.4371 H 0 0 0 0 0 0 3.7244 -0.6956 -0.1239 C 0 0 0 0 0 0 2.4672 0.0451 -0.0804 C 0 0 0 0 0 0 1.2335 -0.6396 -0.0101 C 0 0 0 0 0 0 0.0189 0.0726 0.0391 C 0 0 0 0 0 0 0.0270 1.4801 0.0211 C 0 0 0 0 0 0 1.2506 2.1726 -0.0460 C 0 0 0 0 0 0 2.4629 1.4570 -0.0953 C 0 0 0 0 0 0 7.8227 0.0968 -2.3338 S 0 0 0 0 0 0 8.5079 1.1087 -3.5629 C 0 0 0 0 0 0 10.1323 1.0601 -3.9457 S 0 0 0 0 0 0 8.5691 3.5893 -4.8395 H 0 0 0 0 0 0 8.2557 2.3409 -6.0505 H 0 0 0 0 0 0 6.9692 3.4073 -5.5282 H 0 0 0 0 0 0 4.1823 0.9562 -2.2658 H 0 0 0 0 0 0 6.7046 -1.8602 -0.7135 H 0 0 0 0 0 0 1.2139 -1.7198 -0.0083 H 0 0 0 0 0 0 -0.9196 -0.4610 0.0863 H 0 0 0 0 0 0 -0.9039 2.0281 0.0570 H 0 0 0 0 0 0 1.2604 3.2531 -0.0597 H 0 0 0 0 0 0 3.3975 1.9976 -0.1396 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC02371323 > 18.7693 > 0.000100837 > 1 > ZINC02371323-528 $$$$ ZINC02379234 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 0.5897 2.2952 1.2377 C 0 0 0 0 0 0 -0.6349 2.9892 1.1111 C 0 0 0 0 0 0 -1.2849 2.9500 -0.1321 C 0 0 0 0 0 0 -0.7586 2.2608 -1.2048 C 0 0 0 0 0 0 0.4551 1.5622 -1.1095 C 0 0 0 0 0 0 1.1369 1.5826 0.1348 C 0 0 0 0 0 0 2.3754 0.8870 0.2799 N 0 0 0 0 0 0 3.5223 1.5177 -0.1060 C 0 0 0 0 0 0 3.4873 2.6702 -0.5535 O 0 0 0 0 0 0 4.7901 0.7744 0.0221 C 0 0 0 0 0 0 5.9487 1.3441 -0.3995 C 0 0 0 0 0 0 7.2920 0.8555 -0.4917 C 0 0 0 0 0 0 8.4166 1.4409 0.0353 C 0 0 0 0 0 0 9.6119 0.7225 -0.2690 C 0 0 0 0 0 0 9.3679 -0.3815 -1.0394 C 0 0 0 0 0 0 7.6821 -0.5764 -1.4203 S 0 0 0 0 0 0 10.4973 -1.5234 -1.6472 Cl 0 0 0 0 0 0 4.7195 -0.5578 0.6429 C 0 0 0 0 0 0 5.6830 -1.2730 0.9083 O 0 0 0 0 0 0 3.5008 -1.0097 0.9513 N 0 0 0 0 0 0 2.3374 -0.3699 0.7966 C 0 0 0 0 0 0 1.2989 -0.9357 1.1321 O 0 0 0 0 0 0 -1.5833 2.3867 -2.2753 O 0 0 0 0 0 0 -2.6558 3.1836 -1.8416 C 0 0 0 0 0 0 -2.4564 3.5302 -0.4950 O 0 0 0 0 0 0 1.1068 2.3113 2.1859 H 0 0 0 0 0 0 -1.0605 3.5329 1.9411 H 0 0 0 0 0 0 0.8470 1.0318 -1.9643 H 0 0 0 0 0 0 5.8668 2.3347 -0.8253 H 0 0 0 0 0 0 8.4247 2.3447 0.6272 H 0 0 0 0 0 0 10.5875 1.0334 0.0740 H 0 0 0 0 0 0 3.4532 -1.9306 1.3571 H 0 0 0 0 0 0 -3.5887 2.6276 -1.9419 H 0 0 0 0 0 0 -2.7080 4.0885 -2.4483 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 33 1 0 0 0 24 34 1 0 0 0 M END > ZINC02379234 > 9.98148 > 9.62744e-05 > 1 > ZINC02379234-529 $$$$ ZINC02402318 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.6774 -2.6095 -4.2608 C 0 0 0 0 0 0 3.7294 -1.7517 -3.6694 C 0 0 0 0 0 0 4.1041 -0.4519 -3.2562 C 0 0 0 0 0 0 5.4247 -0.0086 -3.4809 C 0 0 0 0 0 0 6.3712 -0.8670 -4.0729 C 0 0 0 0 0 0 5.9997 -2.1681 -4.4600 C 0 0 0 0 0 0 8.2611 -0.2247 -4.3754 Br 0 0 0 0 0 0 3.1665 0.4627 -2.7013 N 0 0 0 0 0 0 2.3225 0.2767 -1.6509 C 0 0 0 0 0 0 2.2571 -1.0687 -0.6601 S 0 0 0 0 0 0 1.5457 1.3839 -1.5158 N 0 0 0 0 0 0 0.5197 1.5892 -0.4831 C 0 0 1 0 0 0 0.8202 1.1118 0.4513 H 0 0 0 0 0 0 0.2940 3.0919 -0.1903 C 0 0 0 0 0 0 -1.5108 3.3251 -0.0712 S 0 0 0 0 0 0 -1.9177 3.3750 1.3386 O 0 0 0 0 0 0 -1.9318 4.3395 -1.0464 O 0 0 0 0 0 0 -1.9178 1.7183 -0.7138 C 0 0 0 0 0 0 -0.8158 0.9791 -0.8824 C 0 0 0 0 0 0 4.3886 -3.6064 -4.5610 H 0 0 0 0 0 0 2.7160 -2.1006 -3.5280 H 0 0 0 0 0 0 5.7298 0.9857 -3.1909 H 0 0 0 0 0 0 6.7302 -2.8229 -4.9125 H 0 0 0 0 0 0 3.2197 1.3916 -3.0859 H 0 0 0 0 0 0 1.6414 2.1119 -2.2046 H 0 0 0 0 0 0 0.7382 3.4143 0.7505 H 0 0 0 0 0 0 0.6326 3.7512 -0.9857 H 0 0 0 0 0 0 -2.9485 1.4660 -0.9091 H 0 0 0 0 0 0 -0.8506 -0.0384 -1.2444 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC02402318 > 12_R_11_14_19_13 > -13.4554 > 0.000115963 > 1 > 12_R_11_14_19_13 > 12_R_11_14_19_13 > ZINC02402318-530 $$$$ ZINC02442328 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 7.5891 -5.3155 -0.0953 C 0 0 0 0 0 0 6.6259 -4.1781 -0.0787 C 0 0 0 0 0 0 5.2601 -4.1563 -0.0966 C 0 0 0 0 0 0 4.9238 -2.7711 -0.0651 C 0 0 0 0 0 0 6.0040 -1.9915 -0.0302 N 0 0 0 0 0 0 7.0333 -2.8630 -0.0390 N 0 0 0 0 0 0 7.9963 -2.5513 -0.0178 H 0 0 0 0 0 0 3.4891 -2.3197 -0.0728 C 0 0 0 0 0 0 2.5504 -3.1173 -0.1063 O 0 0 0 0 0 0 3.3655 -0.9873 -0.0398 N 0 0 0 0 0 0 2.1933 -0.3037 -0.0379 N 0 0 0 0 0 0 2.2665 0.9781 -0.0035 C 0 0 0 0 0 0 1.0872 1.8646 0.0036 C 0 0 0 0 0 0 1.3191 3.2584 0.0430 C 0 0 0 0 0 0 0.2458 4.1681 0.0522 C 0 0 0 0 0 0 -1.0780 3.6969 0.0220 C 0 0 0 0 0 0 -1.3242 2.3121 -0.0174 C 0 0 0 0 0 0 -0.2537 1.3961 -0.0267 C 0 0 0 0 0 0 -0.5481 0.0756 -0.0651 F 0 0 0 0 0 0 0.6094 6.1525 0.1088 Br 0 0 0 0 0 0 8.2145 -5.3091 0.7976 H 0 0 0 0 0 0 7.0620 -6.2694 -0.1273 H 0 0 0 0 0 0 8.2384 -5.2632 -0.9694 H 0 0 0 0 0 0 4.5793 -4.9951 -0.1277 H 0 0 0 0 0 0 4.2300 -0.4643 -0.0145 H 0 0 0 0 0 0 3.2469 1.4571 0.0222 H 0 0 0 0 0 0 2.3267 3.6472 0.0668 H 0 0 0 0 0 0 -1.9007 4.3970 0.0291 H 0 0 0 0 0 0 -2.3385 1.9419 -0.0407 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 M END > ZINC02442328 > 27.8706 > 0.00012151 > 1 > ZINC02442328-531 $$$$ ZINC02455514 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.5655 0.9577 0.0330 C 0 0 0 0 0 0 1.3359 1.8406 0.0297 C 0 0 0 0 0 0 -0.0074 1.1445 -0.0243 C 0 0 0 0 0 0 -0.1094 -0.0868 -0.0532 O 0 0 0 0 0 0 -1.0679 1.9901 -0.0348 N 0 0 0 0 0 0 -0.9309 3.3996 0.0196 C 0 0 0 0 0 0 0.2430 3.9694 0.0708 N 0 0 0 0 0 0 1.4469 3.1157 0.0714 N 0 0 0 0 0 0 -2.5287 4.2896 0.0214 S 0 0 0 0 0 0 -1.9605 6.0109 0.0699 C 0 0 0 0 0 0 -3.1601 6.9396 0.0857 C 0 0 0 0 0 0 -3.7448 7.3623 -1.1273 C 0 0 0 0 0 0 -4.8637 8.2185 -1.1121 C 0 0 0 0 0 0 -5.4025 8.6528 0.1136 C 0 0 0 0 0 0 -4.8240 8.2305 1.3254 C 0 0 0 0 0 0 -3.7052 7.3741 1.3128 C 0 0 0 0 0 0 -7.0061 9.8791 0.1338 Br 0 0 0 0 0 0 -2.3397 1.3980 -0.1065 N 0 0 0 0 0 0 2.5904 0.3457 -0.8687 H 0 0 0 0 0 0 3.4745 1.5582 0.0695 H 0 0 0 0 0 0 2.5511 0.2971 0.8999 H 0 0 0 0 0 0 -1.3453 6.1718 0.9562 H 0 0 0 0 0 0 -1.3350 6.2170 -0.7998 H 0 0 0 0 0 0 -3.3407 7.0288 -2.0725 H 0 0 0 0 0 0 -5.3132 8.5430 -2.0390 H 0 0 0 0 0 0 -5.2432 8.5646 2.2630 H 0 0 0 0 0 0 -3.2707 7.0510 2.2480 H 0 0 0 0 0 0 -2.2011 0.3927 -0.2194 H 0 0 0 0 0 0 -2.8289 1.5525 0.7724 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC02455514 > 42.6154 > 6.77028e-05 > 1 > ZINC02455514-532 $$$$ ZINC02461984 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -5.5858 -2.3777 -0.0730 C 0 0 0 0 0 0 -5.7953 -1.0048 0.2214 O 0 0 0 0 0 0 -4.6961 -0.1776 0.3294 C 0 0 0 0 0 0 -3.3555 -0.6307 0.2274 C 0 0 0 0 0 0 -2.2789 0.2738 0.3426 C 0 0 0 0 0 0 -2.5336 1.6408 0.5729 C 0 0 0 0 0 0 -3.8589 2.0988 0.6778 C 0 0 0 0 0 0 -4.9330 1.1971 0.5572 C 0 0 0 0 0 0 -6.5474 1.7953 0.6924 Cl 0 0 0 0 0 0 -1.0141 -0.1768 0.2525 N 0 0 0 0 0 0 -0.0176 -0.0423 -0.7020 C 0 0 0 0 0 0 1.1090 -0.6456 -0.5209 N 0 0 0 0 0 0 2.1185 -0.5182 -1.4852 C 0 0 0 0 0 0 3.3734 -1.1706 -1.3080 C 0 0 0 0 0 0 4.2366 -0.9354 -2.3476 C 0 0 0 0 0 0 3.5226 0.0939 -3.5653 S 0 0 0 0 0 0 2.0384 0.2050 -2.6531 C 0 0 0 0 0 0 0.9371 0.9990 -3.1836 C 0 0 0 0 0 0 0.9674 1.6142 -4.2501 O 0 0 0 0 0 0 -0.5148 1.0049 -2.1166 S 0 0 0 0 0 0 -5.0663 -2.5079 -1.0234 H 0 0 0 0 0 0 -5.0242 -2.8743 0.7192 H 0 0 0 0 0 0 -6.5507 -2.8780 -0.1548 H 0 0 0 0 0 0 -3.1354 -1.6722 0.0506 H 0 0 0 0 0 0 -1.7175 2.3432 0.6679 H 0 0 0 0 0 0 -4.0569 3.1461 0.8514 H 0 0 0 0 0 0 -0.8016 -0.8466 0.9773 H 0 0 0 0 0 0 3.5945 -1.7773 -0.4413 H 0 0 0 0 0 0 5.2455 -1.3002 -2.4755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M END > ZINC02461984 > 11.8549 > 6.42366e-05 > 1 > ZINC02461984-533 $$$$ ZINC02468922 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.5214 3.6140 0.6275 C 0 0 0 0 0 0 0.8335 3.2625 0.4694 C 0 0 0 0 0 0 1.1869 1.9674 0.0182 C 0 0 0 0 0 0 0.1660 1.0343 -0.2630 C 0 0 0 0 0 0 -1.1880 1.3869 -0.1045 C 0 0 0 0 0 0 -1.5319 2.6770 0.3400 C 0 0 0 0 0 0 -2.6468 0.0495 -0.5105 Br 0 0 0 0 0 0 2.5235 1.5271 -0.1642 N 0 0 0 0 0 0 3.6897 2.1908 -0.1146 C 0 0 0 0 0 0 3.8212 3.3826 0.1750 O 0 0 0 0 0 0 4.9065 1.3067 -0.4050 C 0 0 2 0 0 0 4.9246 0.5616 0.3940 H 0 0 0 0 0 0 6.3154 1.9616 -0.4538 C 0 0 1 0 0 0 6.7099 2.3138 0.4991 H 0 0 0 0 0 0 7.0853 0.7905 -1.0854 C 0 0 0 0 0 0 6.2450 0.7986 -2.3705 C 0 0 1 0 0 0 6.5604 0.0955 -3.1426 H 0 0 0 0 0 0 4.8093 0.6066 -1.8024 C 0 0 1 0 0 0 4.0894 1.0939 -2.4619 H 0 0 0 0 0 0 4.3260 -0.8381 -1.6330 C 0 0 0 0 0 0 3.2383 -0.9599 -1.0203 O 0 0 0 0 0 0 6.3669 2.2653 -2.7336 C 0 0 0 0 0 0 6.3912 2.9596 -1.5935 C 0 0 0 0 0 0 -0.7812 4.6040 0.9707 H 0 0 0 0 0 0 1.5857 4.0006 0.7023 H 0 0 0 0 0 0 0.4241 0.0404 -0.6051 H 0 0 0 0 0 0 -2.5714 2.9422 0.4599 H 0 0 0 0 0 0 2.6535 0.5407 -0.4456 H 0 0 0 0 0 0 8.1385 1.0132 -1.2647 H 0 0 0 0 0 0 7.0166 -0.1471 -0.5288 H 0 0 0 0 0 0 6.3601 2.6480 -3.7429 H 0 0 0 0 0 0 6.4087 4.0318 -1.4677 H 0 0 0 0 0 0 5.0112 -1.7682 -2.1045 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 22 23 2 0 0 0 22 31 1 0 0 0 23 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC02468922 > 11_R_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_R_20_11_16_19 > 31.2733 > 0.000129821 > 1 > 11_R_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_R_20_11_16_19 > 11_R_9_18_13_12 > 13_S_11_23_15_14 > 16_R_18_22_15_17 > 18_R_20_11_16_19 > ZINC02468922-534 $$$$ ZINC02496081 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.1105 5.1371 4.8622 C 0 0 0 0 0 0 0.5786 5.9918 5.8786 C 0 0 0 0 0 0 1.1090 7.2530 5.5481 C 0 0 0 0 0 0 1.1675 7.6598 4.2016 C 0 0 0 0 0 0 0.6998 6.8054 3.1838 C 0 0 0 0 0 0 0.1775 5.5314 3.5102 C 0 0 0 0 0 0 -0.3339 4.6234 2.5504 N 0 0 0 0 0 0 0.0018 4.4530 1.2640 C 0 0 0 0 0 0 0.7797 5.2102 0.6750 O 0 0 0 0 0 0 -0.7065 3.3366 0.4438 C 0 0 1 0 0 0 -1.6298 3.7958 0.0914 H 0 0 0 0 0 0 0.1287 2.8961 -0.8014 C 0 0 2 0 0 0 0.2392 3.6438 -1.5871 H 0 0 0 0 0 0 -0.6166 1.6224 -1.2171 C 0 0 0 0 0 0 -0.3644 0.9244 0.1237 C 0 0 2 0 0 0 -0.6991 -0.1111 0.1870 H 0 0 0 0 0 0 -1.0930 1.9249 1.0684 C 0 0 1 0 0 0 -2.1666 1.7857 0.9404 H 0 0 0 0 0 0 -0.8563 1.6785 2.5720 C 0 0 0 0 0 0 -0.1045 0.7509 2.9351 O 0 0 0 0 0 0 1.1363 1.1127 0.2329 C 0 0 0 0 0 0 1.4328 2.2859 -0.3254 C 0 0 0 0 0 0 1.8200 8.5549 7.0906 I 0 0 0 0 0 0 -0.2961 4.1657 5.1156 H 0 0 0 0 0 0 0.5295 5.6749 6.9092 H 0 0 0 0 0 0 1.5697 8.6281 3.9468 H 0 0 0 0 0 0 0.7428 7.1394 2.1582 H 0 0 0 0 0 0 -0.8827 3.8295 2.9312 H 0 0 0 0 0 0 -0.1482 1.1084 -2.0585 H 0 0 0 0 0 0 -1.6727 1.7806 -1.4431 H 0 0 0 0 0 0 1.7950 0.4392 0.7617 H 0 0 0 0 0 0 2.3922 2.7802 -0.3579 H 0 0 0 0 0 0 -1.4884 2.4282 3.3504 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC02496081 > 10_S_8_17_12_11 > 12_R_10_22_14_13 > 15_S_17_21_14_16 > 17_R_19_10_15_18 > 33.0796 > 0.000136186 > 1 > 10_S_8_17_12_11 > 12_R_10_22_14_13 > 15_S_17_21_14_16 > 17_R_19_10_15_18 > 10_S_8_17_12_11 > 12_R_10_22_14_13 > 15_S_17_21_14_16 > 17_R_19_10_15_18 > ZINC02496081-535 $$$$ ZINC02496474 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.1848 2.3631 0.7292 C 0 0 0 0 0 0 3.2688 1.0538 0.2182 C 0 0 0 0 0 0 2.1167 0.4026 -0.2729 C 0 0 0 0 0 0 0.8799 1.0828 -0.2606 C 0 0 0 0 0 0 0.7891 2.3998 0.2368 C 0 0 0 0 0 0 1.9471 3.0331 0.7454 C 0 0 0 0 0 0 -0.4916 3.0074 0.2419 N 0 0 0 0 0 0 -0.8218 4.3020 0.1143 C 0 0 0 0 0 0 0.0257 5.1992 0.0879 O 0 0 0 0 0 0 -2.3299 4.6910 0.1413 C 0 0 1 0 0 0 -2.5917 4.7076 1.1990 H 0 0 0 0 0 0 -2.5768 6.1082 -0.4680 C 0 0 1 0 0 0 -1.7960 6.8563 -0.3272 H 0 0 0 0 0 0 -2.8548 5.7435 -1.9323 C 0 0 0 0 0 0 -4.0690 4.8725 -1.5858 C 0 0 1 0 0 0 -4.6153 4.4780 -2.4440 H 0 0 0 0 0 0 -3.4193 3.8255 -0.6344 C 0 0 1 0 0 0 -4.1691 3.4666 0.0709 H 0 0 0 0 0 0 -2.9256 2.5666 -1.3708 C 0 0 0 0 0 0 -2.8907 2.5543 -2.6174 O 0 0 0 0 0 0 -4.8457 5.8453 -0.7250 C 0 0 0 0 0 0 -3.9568 6.5765 -0.0530 C 0 0 0 0 0 0 2.2299 -1.0156 -0.8147 C 0 0 0 0 0 0 2.7446 -0.9825 -2.0438 F 0 0 0 0 0 0 3.0449 -1.7340 -0.0390 F 0 0 0 0 0 0 1.0494 -1.6326 -0.8570 F 0 0 0 0 0 0 4.0666 2.8566 1.1093 H 0 0 0 0 0 0 4.2176 0.5389 0.2017 H 0 0 0 0 0 0 -0.0084 0.5974 -0.6454 H 0 0 0 0 0 0 1.8961 4.0335 1.1496 H 0 0 0 0 0 0 -1.2893 2.3760 0.0466 H 0 0 0 0 0 0 -3.1114 6.6054 -2.5501 H 0 0 0 0 0 0 -2.0453 5.1947 -2.4190 H 0 0 0 0 0 0 -5.9226 5.8777 -0.6577 H 0 0 0 0 0 0 -4.1493 7.3415 0.6836 H 0 0 0 0 0 0 -2.5526 1.6270 -0.6314 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 M CHG 1 36 -1 M END > ZINC02496474 > 10_S_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > 35.6738 > 9.09945e-05 > 1 > 10_S_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > 10_S_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > ZINC02496474-536 $$$$ ZINC02505793 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.2367 -2.0254 8.5533 C 0 0 0 0 0 0 -1.6085 -0.7994 7.7450 C 0 0 0 0 0 0 -0.8941 0.4053 7.9194 C 0 0 0 0 0 0 -1.2424 1.5474 7.1710 C 0 0 0 0 0 0 -2.3103 1.4824 6.2540 C 0 0 0 0 0 0 -3.0262 0.2826 6.0745 C 0 0 0 0 0 0 -2.6755 -0.8586 6.8230 C 0 0 0 0 0 0 -2.7266 2.9220 5.2731 S 0 0 0 0 0 0 -2.1832 4.1084 5.9562 O 0 0 0 0 0 0 -4.1627 2.8575 4.9475 O 0 0 0 0 0 0 -1.7720 2.6592 3.7606 C 0 0 0 0 0 0 -0.4931 3.2517 3.6983 C 0 0 0 0 0 0 0.3292 3.0586 2.5712 C 0 0 0 0 0 0 -0.1161 2.2588 1.4975 C 0 0 0 0 0 0 -1.3950 1.6657 1.5599 C 0 0 0 0 0 0 -2.2320 1.8544 2.6801 C 0 0 0 0 0 0 -3.4400 1.2613 2.6706 N 0 0 0 0 0 0 0.7563 2.0396 0.2704 C 0 0 0 0 0 0 0.3165 2.8115 -0.7219 F 0 0 0 0 0 0 0.6927 0.7650 -0.1145 F 0 0 0 0 0 0 2.0307 2.3423 0.5196 F 0 0 0 0 0 0 -1.8039 -2.0484 9.4841 H 0 0 0 0 0 0 -1.4515 -2.9390 7.9979 H 0 0 0 0 0 0 -0.1742 -2.0245 8.7986 H 0 0 0 0 0 0 -0.0799 0.4596 8.6281 H 0 0 0 0 0 0 -0.7018 2.4739 7.3014 H 0 0 0 0 0 0 -3.8395 0.2443 5.3642 H 0 0 0 0 0 0 -3.2295 -1.7765 6.6861 H 0 0 0 0 0 0 -0.1453 3.8604 4.5206 H 0 0 0 0 0 0 1.3036 3.5244 2.5316 H 0 0 0 0 0 0 -1.7217 1.0594 0.7273 H 0 0 0 0 0 0 -3.8283 0.9514 1.7907 H 0 0 0 0 0 0 -4.1393 1.6615 3.2980 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M END > ZINC02505793 > 55.194 > 6.58901e-05 > 1 > ZINC02505793-537 $$$$ ZINC02508396 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -1.7018 -0.4248 0.0269 C 0 0 0 0 0 0 0.0232 0.1251 -0.0534 S 0 0 0 0 0 0 -0.0441 1.8812 -0.0067 C 0 0 0 0 0 0 -1.2394 2.5217 0.0638 N 0 0 0 0 0 0 -0.8502 3.7934 0.0733 C 0 0 0 0 0 0 -1.5821 4.9160 0.1255 N 0 0 0 0 0 0 -0.9106 6.0621 0.1162 C 0 0 0 0 0 0 0.5054 6.1945 0.0546 C 0 0 0 0 0 0 1.2320 5.0198 0.0011 C 0 0 0 0 0 0 0.5584 3.8370 0.0097 N 0 0 0 0 0 0 1.0765 2.5779 -0.0483 N 0 0 0 0 0 0 2.5759 4.9807 -0.0711 N 0 0 0 0 0 0 1.1216 7.5348 0.0537 C 0 0 0 0 0 0 2.0491 7.9091 1.0524 C 0 0 0 0 0 0 2.6284 9.1927 1.0538 C 0 0 0 0 0 0 2.2842 10.1212 0.0550 C 0 0 0 0 0 0 1.3602 9.7630 -0.9431 C 0 0 0 0 0 0 0.7822 8.4785 -0.9418 C 0 0 0 0 0 0 2.9923 11.6933 0.0541 Cl 0 0 0 0 0 0 -2.1678 -0.0697 0.9461 H 0 0 0 0 0 0 -2.2633 -0.0284 -0.8191 H 0 0 0 0 0 0 -1.7555 -1.5126 0.0043 H 0 0 0 0 0 0 -1.5210 6.9590 0.1655 H 0 0 0 0 0 0 3.0038 4.0744 -0.2238 H 0 0 0 0 0 0 3.1162 5.8021 -0.2961 H 0 0 0 0 0 0 2.3216 7.2078 1.8288 H 0 0 0 0 0 0 3.3365 9.4672 1.8220 H 0 0 0 0 0 0 1.0968 10.4758 -1.7108 H 0 0 0 0 0 0 0.0790 8.2212 -1.7209 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC02508396 > -20.8723 > 8.5448e-05 > 1 > ZINC02508396-538 $$$$ ZINC02508450 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -4.0735 -2.6276 -2.7394 C 0 0 0 0 0 0 -3.7878 -3.0758 -4.0439 C 0 0 0 0 0 0 -2.8463 -4.1024 -4.2467 C 0 0 0 0 0 0 -2.1918 -4.6828 -3.1440 C 0 0 0 0 0 0 -2.4762 -4.2365 -1.8384 C 0 0 0 0 0 0 -3.4149 -3.2030 -1.6302 C 0 0 0 0 0 0 -3.7231 -2.7196 -0.2168 C 0 0 0 0 0 0 -3.6678 -1.2572 -0.0367 N 0 0 0 0 0 0 -4.8664 -0.6247 0.3469 C 0 0 0 0 0 0 -4.9662 0.7060 0.4707 C 0 0 0 0 0 0 -3.7990 1.5012 0.1869 C 0 0 0 0 0 0 -2.6317 0.9235 -0.1782 C 0 0 0 0 0 0 -2.5150 -0.5589 -0.2895 C 0 0 0 0 0 0 -1.4730 -1.1662 -0.5655 O 0 0 0 0 0 0 -1.4755 1.7996 -0.4593 C 0 0 0 0 0 0 -1.5049 3.0236 -0.3744 O 0 0 0 0 0 0 -0.3302 1.2359 -0.8321 N 0 0 0 0 0 0 -6.4518 1.4427 0.9402 Cl 0 0 0 0 0 0 -2.4968 -4.6496 -5.8443 Cl 0 0 0 0 0 0 -4.8000 -1.8405 -2.5971 H 0 0 0 0 0 0 -4.2899 -2.6335 -4.8918 H 0 0 0 0 0 0 -1.4690 -5.4697 -3.3022 H 0 0 0 0 0 0 -1.9618 -4.6862 -1.0015 H 0 0 0 0 0 0 -3.0106 -3.1670 0.4784 H 0 0 0 0 0 0 -4.6941 -3.1277 0.0646 H 0 0 0 0 0 0 -5.7027 -1.2827 0.5316 H 0 0 0 0 0 0 -3.8742 2.5775 0.2665 H 0 0 0 0 0 0 -0.2855 0.2218 -0.9010 H 0 0 0 0 0 0 0.4630 1.8234 -1.0297 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC02508450 > 1.00692 > 7.71241e-05 > 1 > ZINC02508450-539 $$$$ ZINC02521457 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.1595 -4.4641 0.3735 C 0 0 0 0 0 0 -2.3031 -2.9441 0.3280 C 0 0 0 0 0 0 -3.5676 -2.3334 0.4934 C 0 0 0 0 0 0 -3.6789 -0.9379 0.4580 C 0 0 0 0 0 0 -2.5415 -0.1432 0.2523 C 0 0 0 0 0 0 -1.2626 -0.7271 0.0721 C 0 0 0 0 0 0 -1.1434 -2.1444 0.1260 C 0 0 0 0 0 0 0.0442 -2.7775 0.0016 N 0 0 0 0 0 0 1.1688 -2.0619 -0.1713 C 0 0 0 0 0 0 1.1433 -0.6695 -0.2508 C 0 0 0 0 0 0 -0.0721 0.0342 -0.1434 C 0 0 0 0 0 0 0.0007 1.5402 -0.2689 C 0 0 0 0 0 0 -1.0007 2.2052 -0.6092 O 0 0 0 0 0 0 2.4254 -2.8360 -0.2693 C 0 0 0 0 0 0 3.6706 -2.2687 0.0707 C 0 0 0 0 0 0 4.8346 -3.0412 -0.0443 C 0 0 0 0 0 0 4.8352 -4.3195 -0.4664 N 0 0 0 0 0 0 3.6503 -4.8676 -0.7921 C 0 0 0 0 0 0 2.4347 -4.1757 -0.7121 C 0 0 0 0 0 0 -5.0082 -3.2562 0.7539 Cl 0 0 0 0 0 0 -1.5582 -4.7497 1.2368 H 0 0 0 0 0 0 -3.1054 -4.9972 0.4332 H 0 0 0 0 0 0 -1.6468 -4.8151 -0.5225 H 0 0 0 0 0 0 -4.6423 -0.4672 0.5891 H 0 0 0 0 0 0 -2.6790 0.9266 0.2417 H 0 0 0 0 0 0 2.0452 -0.0966 -0.4133 H 0 0 0 0 0 0 3.7326 -1.2508 0.4265 H 0 0 0 0 0 0 5.7957 -2.6219 0.2146 H 0 0 0 0 0 0 3.6734 -5.8936 -1.1286 H 0 0 0 0 0 0 1.5089 -4.6597 -0.9854 H 0 0 0 0 0 0 1.1096 2.0857 -0.0648 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC02521457 > -91.7684 > 0.000193793 > 1 > ZINC02521457-540 $$$$ ZINC02523779 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.1907 1.3092 -1.1790 C 0 0 0 0 0 0 -2.5414 2.5833 -0.9124 N 0 0 0 0 0 0 -1.2919 2.8025 -0.4646 C 0 0 0 0 0 0 -0.9794 4.0997 -0.3713 N 0 0 0 0 0 0 -2.1350 4.7795 -0.6900 N 0 0 0 0 0 0 -3.0434 3.8324 -0.9423 C 0 0 0 0 0 0 -4.7282 4.1897 -1.3009 S 0 0 0 0 0 0 -5.3428 4.0319 0.4088 C 0 0 0 0 0 0 -5.0790 2.7095 1.1256 C 0 0 0 0 0 0 -4.0340 2.6217 1.8069 O 0 0 0 0 0 0 -0.3845 1.7409 -0.0608 C 0 0 0 0 0 0 -0.6482 1.0876 1.1620 C 0 0 0 0 0 0 0.1970 0.0595 1.6176 C 0 0 0 0 0 0 1.3142 -0.3171 0.8501 C 0 0 0 0 0 0 1.5774 0.3302 -0.3738 C 0 0 0 0 0 0 0.7300 1.3605 -0.8478 C 0 0 0 0 0 0 1.0218 2.0284 -2.1910 C 0 0 0 0 0 0 1.9547 1.3526 -2.8662 F 0 0 0 0 0 0 -0.0703 2.0647 -2.9549 F 0 0 0 0 0 0 1.4748 3.2665 -2.0051 F 0 0 0 0 0 0 -3.3471 0.7779 -0.2393 H 0 0 0 0 0 0 -4.1607 1.4601 -1.6518 H 0 0 0 0 0 0 -2.5665 0.7051 -1.8357 H 0 0 0 0 0 0 -4.8994 4.8295 1.0045 H 0 0 0 0 0 0 -6.4175 4.2061 0.4065 H 0 0 0 0 0 0 -1.5125 1.3863 1.7457 H 0 0 0 0 0 0 -0.0177 -0.4328 2.5556 H 0 0 0 0 0 0 1.9668 -1.1041 1.1988 H 0 0 0 0 0 0 2.4364 0.0288 -0.9538 H 0 0 0 0 0 0 -5.8756 1.7733 0.9059 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 M CHG 1 30 -1 M END > ZINC02523779 > -18.1095 > 0.000113243 > 1 > ZINC02523779-541 $$$$ ZINC02523931 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 2.8323 -2.8676 -1.5546 C 0 0 0 0 0 0 1.5288 -3.1065 -0.9574 N 0 0 0 0 0 0 0.8427 -2.3143 -0.1132 C 0 0 0 0 0 0 -0.3421 -2.8194 0.2473 N 0 0 0 0 0 0 -0.4184 -4.0518 -0.3641 N 0 0 0 0 0 0 0.7310 -4.1892 -1.0330 C 0 0 0 0 0 0 1.1338 -5.6234 -1.9689 S 0 0 0 0 0 0 1.4964 -6.7042 -0.5453 C 0 0 0 0 0 0 2.5625 -6.2702 0.4631 C 0 0 0 0 0 0 3.3136 -5.3178 0.1580 O 0 0 0 0 0 0 1.3342 -1.0447 0.3972 C 0 0 0 0 0 0 1.8854 -1.0037 1.6948 C 0 0 0 0 0 0 2.3748 0.2076 2.2214 C 0 0 0 0 0 0 2.3112 1.3842 1.4500 C 0 0 0 0 0 0 1.7593 1.3459 0.1541 C 0 0 0 0 0 0 1.2702 0.1352 -0.3763 C 0 0 0 0 0 0 0.4914 0.1307 -2.2432 Br 0 0 0 0 0 0 3.5635 -2.6985 -0.7638 H 0 0 0 0 0 0 3.1585 -3.7322 -2.1316 H 0 0 0 0 0 0 2.7887 -1.9975 -2.2076 H 0 0 0 0 0 0 0.5692 -6.8512 0.0078 H 0 0 0 0 0 0 1.7886 -7.6812 -0.9257 H 0 0 0 0 0 0 1.9356 -1.9145 2.2770 H 0 0 0 0 0 0 2.7999 0.2274 3.2148 H 0 0 0 0 0 0 2.6867 2.3140 1.8513 H 0 0 0 0 0 0 1.7094 2.2454 -0.4409 H 0 0 0 0 0 0 2.6172 -6.9125 1.5322 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 M CHG 1 27 -1 M END > ZINC02523931 > -11.2859 > 0.000122285 > 1 > ZINC02523931-542 $$$$ ZINC02526083 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 1.2376 3.8303 -0.1183 C 0 0 0 0 0 0 0.0429 4.5445 0.0710 C 0 0 0 0 0 0 -1.2163 3.8877 0.0910 C 0 0 0 0 0 0 -2.4583 4.5668 0.2866 C 0 0 0 0 0 0 -3.6392 3.7999 0.2295 C 0 0 0 0 0 0 -3.5876 2.4220 0.0108 C 0 0 0 0 0 0 -2.4181 1.7813 -0.1441 N 0 0 0 0 0 0 -1.2602 2.4786 -0.1116 C 0 0 0 0 0 0 -0.0418 1.7713 -0.2976 C 0 0 0 0 0 0 1.1934 2.4411 -0.2974 C 0 0 0 0 0 0 -0.0261 0.0544 -0.5374 Cl 0 0 0 0 0 0 -4.8064 1.5851 -0.0685 C 0 0 0 0 0 0 -6.0392 2.1377 -0.5175 C 0 0 0 0 0 0 -7.2182 1.3608 -0.5934 C 0 0 0 0 0 0 -7.1376 0.0150 -0.2091 C 0 0 0 0 0 0 -5.9536 -0.5387 0.2274 C 0 0 0 0 0 0 -4.7736 0.2165 0.3090 C 0 0 0 0 0 0 -6.1503 -1.8466 0.5344 O 0 0 0 0 0 0 -7.5062 -2.1012 0.2752 C 0 0 0 0 0 0 -8.1159 -0.9256 -0.1920 O 0 0 0 0 0 0 -2.6191 6.0476 0.5532 C 0 0 0 0 0 0 -1.6833 6.7171 1.0404 O 0 0 0 0 0 0 2.1814 4.3569 -0.1225 H 0 0 0 0 0 0 0.1189 5.6135 0.1980 H 0 0 0 0 0 0 -4.5778 4.3154 0.3783 H 0 0 0 0 0 0 2.1055 1.8828 -0.4414 H 0 0 0 0 0 0 -6.0791 3.1749 -0.8178 H 0 0 0 0 0 0 -8.1482 1.7884 -0.9361 H 0 0 0 0 0 0 -3.8556 -0.2363 0.6536 H 0 0 0 0 0 0 -7.5917 -2.8825 -0.4804 H 0 0 0 0 0 0 -7.9970 -2.4275 1.1926 H 0 0 0 0 0 0 -3.7341 6.5639 0.3101 O 0 5 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC02526083 > -12.1202 > 0.000166063 > 1 > ZINC02526083-543 $$$$ ZINC02527050 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.3951 2.8067 -2.6733 C 0 0 0 0 0 0 3.1445 2.2971 -3.7515 C 0 0 0 0 0 0 4.5496 2.2701 -3.6816 C 0 0 0 0 0 0 5.2040 2.7466 -2.5308 C 0 0 0 0 0 0 4.4528 3.2577 -1.4547 C 0 0 0 0 0 0 3.0422 3.3013 -1.5191 C 0 0 0 0 0 0 2.3186 3.7917 -0.4876 N 0 0 0 0 0 0 2.6574 5.0685 0.1526 C 0 0 0 0 0 0 2.4450 5.0742 1.6744 C 0 0 0 0 0 0 1.0484 4.6196 2.0272 C 0 0 0 0 0 0 0.3357 5.2125 3.0902 C 0 0 0 0 0 0 -0.9569 4.7580 3.4043 C 0 0 0 0 0 0 -1.5299 3.7143 2.6540 C 0 0 0 0 0 0 -0.8083 3.1350 1.5928 C 0 0 0 0 0 0 0.4929 3.5737 1.2579 C 0 0 0 0 0 0 1.2564 2.9573 0.1205 C 0 0 2 0 0 0 0.5457 2.7031 -0.6645 H 0 0 0 0 0 0 1.8009 1.6141 0.6762 C 0 0 0 0 0 0 2.8565 1.6326 1.3538 O 0 0 0 0 0 0 -1.6481 5.3241 4.4357 O 0 0 0 0 0 0 5.4690 1.6533 -5.0055 Cl 0 0 0 0 0 0 1.3177 2.8143 -2.7338 H 0 0 0 0 0 0 2.6384 1.9188 -4.6260 H 0 0 0 0 0 0 6.2799 2.7049 -2.4628 H 0 0 0 0 0 0 4.9595 3.5769 -0.5565 H 0 0 0 0 0 0 3.6792 5.3748 -0.0666 H 0 0 0 0 0 0 2.0157 5.8279 -0.2945 H 0 0 0 0 0 0 3.1494 4.3855 2.1443 H 0 0 0 0 0 0 2.6388 6.0655 2.0826 H 0 0 0 0 0 0 0.7825 6.0056 3.6698 H 0 0 0 0 0 0 -2.5158 3.3401 2.8809 H 0 0 0 0 0 0 -1.2407 2.3199 1.0301 H 0 0 0 0 0 0 -2.4441 4.8532 4.6201 H 0 0 0 0 0 0 1.1671 0.5819 0.3578 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 20 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC02527050 > 16_R_7_18_15_17 > 23.2203 > 7.89147e-05 > 1 > 16_R_7_18_15_17 > 16_R_7_18_15_17 > ZINC02527050-544 $$$$ ZINC02535524 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 5.6913 3.5756 -0.0014 C 0 0 0 0 0 0 4.7989 4.8023 0.0024 C 0 0 0 0 0 0 5.3737 6.0906 0.0076 C 0 0 0 0 0 0 4.5520 7.2317 0.0111 C 0 0 0 0 0 0 3.1536 7.0883 0.0094 C 0 0 0 0 0 0 2.5747 5.8045 0.0042 C 0 0 0 0 0 0 3.3940 4.6466 0.0006 C 0 0 0 0 0 0 2.9074 3.3569 -0.0046 O 0 0 0 0 0 0 1.5238 3.1768 -0.0064 C 0 0 0 0 0 0 1.2352 1.7586 -0.0119 N 0 0 0 0 0 0 2.0988 0.6827 -0.0152 C 0 0 0 0 0 0 1.3349 -0.4480 -0.0200 C 0 0 0 0 0 0 -0.0069 0.0353 -0.0194 C 0 0 0 0 0 0 -0.0539 1.3685 -0.0145 N 0 0 0 0 0 0 -1.1360 -0.9721 -0.0241 C 0 0 0 0 0 0 -0.8487 -2.1934 -0.0283 O 0 0 0 0 0 0 5.3801 9.0734 0.0186 Br 0 0 0 0 0 0 5.4929 2.9705 -0.8867 H 0 0 0 0 0 0 6.7478 3.8430 0.0005 H 0 0 0 0 0 0 5.4914 2.9640 0.8790 H 0 0 0 0 0 0 6.4463 6.2128 0.0090 H 0 0 0 0 0 0 2.5245 7.9658 0.0121 H 0 0 0 0 0 0 1.4975 5.7367 0.0030 H 0 0 0 0 0 0 1.0721 3.6076 -0.9011 H 0 0 0 0 0 0 1.0706 3.6010 0.8906 H 0 0 0 0 0 0 3.1699 0.8121 -0.0138 H 0 0 0 0 0 0 1.6435 -1.4823 -0.0236 H 0 0 0 0 0 0 -2.3196 -0.5631 -0.0236 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC02535524 > 25.8131 > 0.000122421 > 1 > ZINC02535524-545 $$$$ ZINC02536896 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -2.3718 1.1468 1.0574 C 0 0 0 0 0 0 -1.1590 1.8948 0.5442 C 0 0 0 0 0 0 -1.3019 3.1846 -0.0060 C 0 0 0 0 0 0 -0.1725 3.8800 -0.4792 C 0 0 0 0 0 0 1.1070 3.2955 -0.4061 C 0 0 0 0 0 0 1.2536 2.0030 0.1479 C 0 0 0 0 0 0 0.1200 1.3062 0.6219 C 0 0 0 0 0 0 2.6065 1.4014 0.2230 C 0 0 0 0 0 0 2.7976 0.2685 0.6720 O 0 0 0 0 0 0 3.7153 2.2389 -0.2804 C 0 0 0 0 0 0 3.4392 3.4580 -0.7900 C 0 0 0 0 0 0 2.1840 4.0062 -0.8821 O 0 0 0 0 0 0 5.0694 1.7061 -0.2046 C 0 0 0 0 0 0 6.1353 2.2320 0.4396 C 0 0 0 0 0 0 6.1869 3.4329 1.2822 C 0 0 0 0 0 0 5.2159 4.1415 1.5372 O 0 0 0 0 0 0 7.4498 3.7049 1.7897 N 0 0 0 0 0 0 8.3126 2.8460 1.4559 C 0 0 0 0 0 0 7.7314 1.5336 0.4377 S 0 0 0 0 0 0 9.9809 3.0213 2.0166 S 0 0 0 0 0 0 -2.5318 1.3691 2.1126 H 0 0 0 0 0 0 -3.2683 1.4313 0.5058 H 0 0 0 0 0 0 -2.2392 0.0698 0.9496 H 0 0 0 0 0 0 -2.2764 3.6472 -0.0670 H 0 0 0 0 0 0 -0.2857 4.8681 -0.9005 H 0 0 0 0 0 0 0.2365 0.3188 1.0473 H 0 0 0 0 0 0 4.1922 4.1298 -1.1745 H 0 0 0 0 0 0 5.2399 0.7893 -0.7501 H 0 0 0 0 0 0 9.7754 4.1459 2.7072 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 29 1 0 0 0 M END > ZINC02536896 > 12.912 > 0.000113291 > 1 > ZINC02536896-546 $$$$ ZINC02541383 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.1893 3.7269 -0.5226 C 0 0 0 0 0 0 0.2206 3.9299 -0.2369 N 0 0 0 0 0 0 0.8931 5.1224 -0.4562 C 0 0 0 0 0 0 2.1884 4.9321 -0.0741 C 0 0 0 0 0 0 2.3452 3.5996 0.3967 C 0 0 0 0 0 0 1.1196 2.9960 0.2968 C 0 0 0 0 0 0 0.7419 1.6048 0.6753 C 0 0 0 0 0 0 1.6289 0.8685 1.1582 O 0 0 0 0 0 0 3.1618 5.9586 -0.1313 N 0 0 0 0 0 0 4.4840 5.8786 0.0952 C 0 0 0 0 0 0 5.1140 4.8443 0.2983 O 0 0 0 0 0 0 5.1831 7.2081 0.0527 C 0 0 0 0 0 0 4.6561 8.3013 0.7812 C 0 0 0 0 0 0 5.3110 9.5486 0.7749 C 0 0 0 0 0 0 6.5020 9.7129 0.0441 C 0 0 0 0 0 0 7.0366 8.6302 -0.6778 C 0 0 0 0 0 0 6.3859 7.3807 -0.6749 C 0 0 0 0 0 0 6.9220 6.3713 -1.4017 F 0 0 0 0 0 0 7.3035 11.2406 0.0342 Cl 0 0 0 0 0 0 -1.7150 3.4640 0.3960 H 0 0 0 0 0 0 -1.6329 4.6300 -0.9389 H 0 0 0 0 0 0 -1.3039 2.9131 -1.2395 H 0 0 0 0 0 0 0.3780 5.9803 -0.8600 H 0 0 0 0 0 0 3.2285 3.1085 0.7800 H 0 0 0 0 0 0 2.8178 6.8716 -0.3682 H 0 0 0 0 0 0 3.7550 8.1790 1.3659 H 0 0 0 0 0 0 4.9056 10.3774 1.3373 H 0 0 0 0 0 0 7.9497 8.7526 -1.2403 H 0 0 0 0 0 0 -0.4341 1.2058 0.5145 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 M CHG 1 29 -1 M END > ZINC02541383 > 11.8878 > 0.000131316 > 1 > ZINC02541383-547 $$$$ ZINC02549462 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.9501 -6.4972 -0.0501 C 0 0 0 0 0 0 0.5328 -6.4896 -0.0387 C 0 0 0 0 0 0 -0.1774 -5.2669 -0.0268 C 0 0 0 0 0 0 0.5668 -4.0753 -0.0267 C 0 0 0 0 0 0 1.9425 -4.0826 -0.0377 C 0 0 0 0 0 0 2.6737 -5.2823 -0.0497 C 0 0 0 0 0 0 2.4279 -2.8461 -0.0353 N 0 0 0 0 0 0 1.2650 -2.1055 -0.0222 N 0 0 0 0 0 0 0.0949 -2.8338 -0.0166 N 0 0 0 0 0 0 1.2722 -0.6832 -0.0151 C 0 0 0 0 0 0 2.4940 0.0278 -0.0213 C 0 0 0 0 0 0 2.5000 1.4349 -0.0142 C 0 0 0 0 0 0 1.2832 2.1452 -0.0008 C 0 0 0 0 0 0 0.0476 1.4503 0.0056 C 0 0 0 0 0 0 0.0583 0.0420 -0.0016 C 0 0 0 0 0 0 -1.1889 2.0587 0.0187 O 0 0 0 0 0 0 -1.2458 3.4820 0.0262 C 0 0 0 0 0 0 -2.7031 3.9621 0.0402 C 0 0 0 0 0 0 -3.3274 3.5253 1.1336 F 0 0 0 0 0 0 -2.7160 5.2947 0.0469 F 0 0 0 0 0 0 -3.3449 3.5361 -1.0472 F 0 0 0 0 0 0 3.6661 2.0990 -0.0202 N 0 0 0 0 0 0 2.4827 -7.4373 -0.0591 H 0 0 0 0 0 0 -0.0103 -7.4236 -0.0391 H 0 0 0 0 0 0 -1.2571 -5.2450 -0.0181 H 0 0 0 0 0 0 3.7534 -5.2725 -0.0583 H 0 0 0 0 0 0 3.4288 -0.5132 -0.0316 H 0 0 0 0 0 0 1.3187 3.2232 0.0044 H 0 0 0 0 0 0 -0.8861 -0.4829 0.0033 H 0 0 0 0 0 0 -0.7366 3.8736 0.9073 H 0 0 0 0 0 0 -0.7507 3.8823 -0.8591 H 0 0 0 0 0 0 4.5522 1.6123 -0.0297 H 0 0 0 0 0 0 3.7145 3.1077 -0.0153 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC02549462 > 19.722 > 7.25941e-05 > 1 > ZINC02549462-548 $$$$ ZINC02550640 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.7497 6.6649 -0.4567 C 0 0 0 0 0 0 1.7581 5.6341 -0.2013 N 0 0 0 0 0 0 1.9847 4.2777 -0.3787 C 0 0 0 0 0 0 0.8331 3.6285 -0.0433 C 0 0 0 0 0 0 -0.1420 4.5835 0.3552 C 0 0 0 0 0 0 0.4458 5.8167 0.2564 C 0 0 0 0 0 0 -0.1465 7.1482 0.5677 C 0 0 0 0 0 0 -1.3260 7.1813 0.9795 O 0 0 0 0 0 0 0.7082 2.2188 -0.0854 N 0 0 0 0 0 0 -0.3802 1.4657 0.1381 C 0 0 0 0 0 0 -1.5254 1.8842 0.2856 O 0 0 0 0 0 0 -0.1272 -0.0140 0.0857 C 0 0 0 0 0 0 1.0598 -0.5731 0.6145 C 0 0 0 0 0 0 1.2671 -1.9661 0.5727 C 0 0 0 0 0 0 0.2912 -2.8135 0.0130 C 0 0 0 0 0 0 -0.9038 -2.2635 -0.5018 C 0 0 0 0 0 0 -1.1090 -0.8709 -0.4579 C 0 0 0 0 0 0 -2.1245 -3.2755 -1.1889 Cl 0 0 0 0 0 0 0.5807 -4.5169 -0.0248 Cl 0 0 0 0 0 0 2.9448 7.2207 0.4610 H 0 0 0 0 0 0 3.6813 6.2255 -0.8099 H 0 0 0 0 0 0 2.3739 7.3546 -1.2133 H 0 0 0 0 0 0 2.9416 3.9188 -0.7247 H 0 0 0 0 0 0 -1.1588 4.4273 0.6870 H 0 0 0 0 0 0 1.5483 1.7124 -0.2985 H 0 0 0 0 0 0 1.8093 0.0587 1.0706 H 0 0 0 0 0 0 2.1740 -2.3899 0.9779 H 0 0 0 0 0 0 -2.0285 -0.4534 -0.8450 H 0 0 0 0 0 0 0.5329 8.1895 0.4197 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC02550640 > 5.24445 > 8.05935e-05 > 1 > ZINC02550640-549 $$$$ ZINC02551966 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 2.8629 -1.8050 -1.4135 C 0 0 0 0 0 0 3.2857 -0.8766 -0.2824 C 0 0 0 0 0 0 4.3673 -1.0712 0.2664 O 0 0 0 0 0 0 2.3872 0.0749 0.0374 N 0 0 0 0 0 0 2.4537 1.1368 0.8871 C 0 0 0 0 0 0 3.7523 1.7942 1.6921 S 0 0 0 0 0 0 1.2487 1.7424 1.0133 N 0 0 0 0 0 0 -0.0346 1.1283 0.9598 N 0 0 0 0 0 0 -0.6424 0.8022 -0.1895 C 0 0 0 0 0 0 -0.0608 0.7980 -1.2727 O 0 0 0 0 0 0 -2.0730 0.3751 -0.0528 C 0 0 0 0 0 0 -2.4084 -0.6322 0.8832 C 0 0 0 0 0 0 -3.7395 -1.0704 1.0197 C 0 0 0 0 0 0 -4.7488 -0.5072 0.2184 C 0 0 0 0 0 0 -4.4249 0.4928 -0.7172 C 0 0 0 0 0 0 -3.0952 0.9377 -0.8600 C 0 0 0 0 0 0 -2.7232 2.5020 -2.2820 I 0 0 0 0 0 0 2.0473 -2.4514 -1.0905 H 0 0 0 0 0 0 2.5356 -1.2311 -2.2808 H 0 0 0 0 0 0 3.6984 -2.4353 -1.7194 H 0 0 0 0 0 0 1.5310 0.0366 -0.5008 H 0 0 0 0 0 0 1.2071 2.6148 1.5235 H 0 0 0 0 0 0 -0.4940 1.1237 1.8587 H 0 0 0 0 0 0 -1.6425 -1.0907 1.4928 H 0 0 0 0 0 0 -3.9867 -1.8443 1.7332 H 0 0 0 0 0 0 -5.7714 -0.8426 0.3183 H 0 0 0 0 0 0 -5.2016 0.9267 -1.3304 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 M END > ZINC02551966 > -14.9868 > 0.000220939 > 1 > ZINC02551966-550 $$$$ ZINC02552188 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.0269 1.0663 0.0668 C 0 0 0 0 0 0 -0.6922 1.4677 1.2221 O 0 0 0 0 0 0 -0.7840 2.8291 1.3634 C 0 0 0 0 0 0 0.2119 3.5411 2.0709 C 0 0 0 0 0 0 0.1113 4.9372 2.2256 C 0 0 0 0 0 0 -0.9878 5.6345 1.6811 C 0 0 0 0 0 0 -1.9833 4.9231 0.9863 C 0 0 0 0 0 0 -1.8905 3.5248 0.8254 C 0 0 0 0 0 0 -3.1287 2.6714 -0.0311 Cl 0 0 0 0 0 0 -3.0818 5.6382 0.4545 N 0 0 0 0 0 0 -3.7914 5.1087 -0.0304 H 0 0 0 0 0 0 -3.2746 6.9662 0.5425 C 0 0 0 0 0 0 -4.2791 7.4552 0.0344 O 0 0 0 0 0 0 -2.2337 7.7385 1.2529 C 0 0 0 0 0 0 -1.1699 7.0902 1.7960 C 0 0 0 0 0 0 -0.1957 7.7406 2.4547 O 0 0 0 0 0 0 -2.3949 9.1962 1.4475 C 0 0 0 0 0 0 -2.4790 9.7347 2.7515 C 0 0 0 0 0 0 -2.6144 11.1245 2.9350 C 0 0 0 0 0 0 -2.6695 11.9809 1.8183 C 0 0 0 0 0 0 -2.5934 11.4473 0.5172 C 0 0 0 0 0 0 -2.4572 10.0579 0.3309 C 0 0 0 0 0 0 1.5649 2.7136 2.7549 Cl 0 0 0 0 0 0 0.0602 -0.0221 0.0183 H 0 0 0 0 0 0 1.0546 1.4315 0.0886 H 0 0 0 0 0 0 -0.4516 1.4272 -0.8447 H 0 0 0 0 0 0 0.8824 5.4661 2.7667 H 0 0 0 0 0 0 -0.4102 8.6637 2.4306 H 0 0 0 0 0 0 -2.4503 9.0840 3.6145 H 0 0 0 0 0 0 -2.6833 11.5340 3.9326 H 0 0 0 0 0 0 -2.7785 13.0468 1.9591 H 0 0 0 0 0 0 -2.6450 12.1031 -0.3400 H 0 0 0 0 0 0 -2.4068 9.6558 -0.6712 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 28 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC02552188 > 25.8822 > 0.000115912 > 1 > ZINC02552188-551 $$$$ ZINC02562248 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.3421 2.4354 0.9722 C 0 0 0 0 0 0 -2.0341 1.9113 0.9537 C 0 0 0 0 0 0 -1.1191 2.2941 -0.0506 C 0 0 0 0 0 0 -1.5367 3.2086 -1.0413 C 0 0 0 0 0 0 -2.8434 3.7357 -1.0272 C 0 0 0 0 0 0 -3.7521 3.3591 -0.0154 C 0 0 0 0 0 0 -5.1574 3.9468 -0.0144 C 0 0 0 0 0 0 -5.7086 4.2064 1.3298 N 0 0 0 0 0 0 -5.1134 5.2047 2.1730 C 0 0 0 0 0 0 -4.1556 6.1312 1.6894 C 0 0 0 0 0 0 -3.5687 7.0724 2.5568 C 0 0 0 0 0 0 -3.9162 7.0901 3.9194 C 0 0 0 0 0 0 -4.8581 6.1700 4.4144 C 0 0 0 0 0 0 -5.4640 5.2433 3.5456 C 0 0 0 0 0 0 -6.3693 4.3499 4.0575 O 0 0 0 0 0 0 -7.3600 3.8812 3.1428 C 0 0 0 0 0 0 -6.7747 3.4965 1.7739 C 0 0 0 0 0 0 -7.3348 2.6104 1.1260 O 0 0 0 0 0 0 -2.4259 8.2117 1.9488 Cl 0 0 0 0 0 0 0.2786 1.7343 -0.0670 C 0 0 0 0 0 0 0.6139 0.9282 0.8300 O 0 0 0 0 0 0 -4.0180 2.1168 1.7509 H 0 0 0 0 0 0 -1.7146 1.2070 1.7088 H 0 0 0 0 0 0 -0.8359 3.4977 -1.8118 H 0 0 0 0 0 0 -3.1340 4.4322 -1.7989 H 0 0 0 0 0 0 -5.1741 4.8737 -0.5871 H 0 0 0 0 0 0 -5.7771 3.2619 -0.5952 H 0 0 0 0 0 0 -3.8388 6.1329 0.6578 H 0 0 0 0 0 0 -3.4537 7.8052 4.5833 H 0 0 0 0 0 0 -5.1186 6.1744 5.4623 H 0 0 0 0 0 0 -7.8590 3.0162 3.5802 H 0 0 0 0 0 0 -8.1172 4.6527 3.0006 H 0 0 0 0 0 0 1.0589 2.0943 -0.9774 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC02562248 > 24.0838 > 0.000155983 > 1 > ZINC02562248-552 $$$$ ZINC02569429 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.7244 0.5261 8.6001 C 0 0 0 0 0 0 1.2613 1.0317 7.3695 C 0 0 0 0 0 0 1.2405 0.2079 6.2180 C 0 0 0 0 0 0 1.7196 -1.1186 6.3148 C 0 0 0 0 0 0 2.1839 -1.6225 7.5446 C 0 0 0 0 0 0 2.1840 -0.8019 8.6880 C 0 0 0 0 0 0 2.7573 -3.2459 7.6487 Cl 0 0 0 0 0 0 0.8120 0.7065 4.9508 N 0 0 0 0 0 0 -0.4140 1.3150 4.8276 C 0 0 0 0 0 0 -1.1993 1.4270 5.7707 O 0 0 0 0 0 0 -0.7198 1.8020 3.4694 C 0 0 0 0 0 0 0.1251 1.6269 2.4174 C 0 0 0 0 0 0 1.3707 0.9372 2.7076 C 0 0 0 0 0 0 1.6736 0.5072 3.8829 N 0 0 0 0 0 0 -0.2096 2.1015 1.1502 N 0 0 0 0 0 0 0.3395 1.7718 -0.1544 C 0 0 0 0 0 0 -0.8032 1.4010 -1.1055 C 0 0 0 0 0 0 -1.6753 2.5115 -1.2033 O 0 0 0 0 0 0 -2.2326 2.6131 3.2260 Cl 0 0 0 0 0 0 1.7264 1.1584 9.4760 H 0 0 0 0 0 0 0.9140 2.0539 7.3145 H 0 0 0 0 0 0 1.7284 -1.7580 5.4446 H 0 0 0 0 0 0 2.5396 -1.1919 9.6306 H 0 0 0 0 0 0 2.0517 0.8035 1.8678 H 0 0 0 0 0 0 -1.0876 2.6066 1.0525 H 0 0 0 0 0 0 1.0407 0.9402 -0.0922 H 0 0 0 0 0 0 0.8908 2.6310 -0.5398 H 0 0 0 0 0 0 -0.4133 1.1515 -2.0934 H 0 0 0 0 0 0 -1.3478 0.5298 -0.7370 H 0 0 0 0 0 0 -2.4095 2.2801 -1.7536 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC02569429 > 68.2634 > 7.09926e-05 > 1 > ZINC02569429-553 $$$$ ZINC02570003 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 5.6468 3.0464 -1.0575 C 0 0 0 0 0 0 4.5140 2.0381 -1.1676 C 0 0 0 0 0 0 4.5187 1.1684 -2.0382 O 0 0 0 0 0 0 3.5637 2.2316 -0.2277 O 0 0 0 0 0 0 2.4659 1.4075 -0.1563 C 0 0 0 0 0 0 1.1809 1.9764 -0.2541 C 0 0 0 0 0 0 0.0331 1.1662 -0.1606 C 0 0 0 0 0 0 0.1540 -0.2236 0.0410 C 0 0 0 0 0 0 1.4416 -0.7942 0.1538 C 0 0 0 0 0 0 2.5888 0.0168 0.0612 C 0 0 0 0 0 0 -0.9708 -0.9621 0.1180 N 0 0 0 0 0 0 -1.0868 -2.4095 0.1994 C 0 0 1 0 0 0 -0.9156 -3.0662 -1.1605 C 0 0 0 0 0 0 -1.7892 -3.9197 -1.7267 C 0 0 0 0 0 0 -3.0427 -4.2768 -1.0245 C 0 0 0 0 0 0 -3.8518 -5.0557 -1.5283 O 0 0 0 0 0 0 -3.2947 -3.6705 0.3027 C 0 0 0 0 0 0 -2.4000 -2.8200 0.8404 C 0 0 0 0 0 0 -4.7430 -4.0543 1.1651 Cl 0 0 0 0 0 0 -1.4475 -4.5980 -3.2797 Cl 0 0 0 0 0 0 6.1133 2.9834 -0.0749 H 0 0 0 0 0 0 6.4038 2.8480 -1.8159 H 0 0 0 0 0 0 5.2663 4.0571 -1.2015 H 0 0 0 0 0 0 1.0744 3.0403 -0.4051 H 0 0 0 0 0 0 -0.9396 1.6279 -0.2439 H 0 0 0 0 0 0 1.5759 -1.8531 0.3091 H 0 0 0 0 0 0 3.5665 -0.4336 0.1488 H 0 0 0 0 0 0 -1.8212 -0.4699 -0.1214 H 0 0 0 0 0 0 -0.3023 -2.7903 0.8545 H 0 0 0 0 0 0 -0.0065 -2.8257 -1.6930 H 0 0 0 0 0 0 -2.6031 -2.4001 1.8152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 M END > ZINC02570003 > -7.88876 > 7.40896e-05 > 1 > 12_ANR_11_13_18_29 > 12_ANR_11_13_18_29 > ZINC02570003-554 $$$$ ZINC02570780 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -4.6099 -0.1505 0.3879 C 0 0 0 0 0 0 -5.9420 -0.6219 0.4089 C 0 0 0 0 0 0 -6.1499 -2.0018 0.2710 C 0 0 0 0 0 0 -5.0977 -2.8796 0.1219 C 0 0 0 0 0 0 -3.7649 -2.4386 0.0971 C 0 0 0 0 0 0 -3.5172 -1.0439 0.2251 C 0 0 0 0 0 0 -2.2143 -0.4726 0.2322 N 0 0 0 0 0 0 -1.0445 -1.0054 -0.1644 C 0 0 0 0 0 0 -0.9032 -2.1274 -0.6424 O 0 0 0 0 0 0 0.1310 -0.0840 -0.0109 C 0 0 0 0 0 0 0.0690 1.2101 -0.5804 C 0 0 0 0 0 0 1.1601 2.1057 -0.4929 C 0 0 0 0 0 0 2.3303 1.6848 0.1772 C 0 0 0 0 0 0 2.4044 0.3995 0.7467 C 0 0 0 0 0 0 1.3151 -0.4889 0.6579 C 0 0 0 0 0 0 1.4693 -2.0341 1.4198 Cl 0 0 0 0 0 0 1.0772 3.4548 -1.0911 N 0 3 0 0 0 0 0.0130 3.7946 -1.5983 O 0 0 0 0 0 0 2.0704 4.1724 -1.0420 O 0 5 0 0 0 0 -5.5753 -4.1459 0.0185 O 0 0 0 0 0 0 -6.9730 -4.0384 0.1016 C 0 0 0 0 0 0 -7.3208 -2.6869 0.2637 O 0 0 0 0 0 0 -4.4383 0.9108 0.4932 H 0 0 0 0 0 0 -6.7763 0.0532 0.5279 H 0 0 0 0 0 0 -2.9761 -3.1677 -0.0099 H 0 0 0 0 0 0 -2.1553 0.4766 0.5614 H 0 0 0 0 0 0 -0.8206 1.5155 -1.1135 H 0 0 0 0 0 0 3.1784 2.3501 0.2569 H 0 0 0 0 0 0 3.3035 0.0901 1.2603 H 0 0 0 0 0 0 -7.3340 -4.6151 0.9540 H 0 0 0 0 0 0 -7.4239 -4.4258 -0.8129 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC02570780 > 33.9056 > 7.87932e-05 > 1 > ZINC02570780-555 $$$$ ZINC02580216 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.3074 -1.1345 0.6924 C 0 0 0 0 0 0 -0.7307 -0.9763 -0.5988 O 0 0 0 0 0 0 0.3227 -0.0968 -0.6228 C 0 0 0 0 0 0 1.6137 -0.6591 -0.6994 C 0 0 0 0 0 0 2.7575 0.1585 -0.7029 C 0 0 0 0 0 0 2.6150 1.5545 -0.6348 C 0 0 0 0 0 0 1.3304 2.1266 -0.5764 C 0 0 0 0 0 0 0.1648 1.3180 -0.5748 C 0 0 0 0 0 0 -1.1888 1.9712 -0.5601 C 0 0 0 0 0 0 -2.1672 1.4693 -1.1227 O 0 0 0 0 0 0 -1.2861 3.3657 -0.0307 C 0 0 0 0 0 0 -1.7131 4.3522 -0.9492 C 0 0 0 0 0 0 -1.7832 5.7066 -0.5800 C 0 0 0 0 0 0 -1.4257 6.0949 0.7271 C 0 0 0 0 0 0 -1.0190 5.1202 1.6537 C 0 0 0 0 0 0 -0.9602 3.7512 1.3045 C 0 0 0 0 0 0 -0.5768 2.7687 2.3805 C 0 0 0 0 0 0 -0.9477 1.5808 2.2894 O 0 0 0 0 0 0 -1.4880 7.7543 1.2100 Cl 0 0 0 0 0 0 -2.2953 6.8717 -1.7505 Cl 0 0 0 0 0 0 -0.5630 -1.0812 1.4894 H 0 0 0 0 0 0 -2.0673 -0.3769 0.8819 H 0 0 0 0 0 0 -1.7936 -2.1071 0.7564 H 0 0 0 0 0 0 1.7205 -1.7325 -0.7356 H 0 0 0 0 0 0 3.7403 -0.2859 -0.7425 H 0 0 0 0 0 0 3.4883 2.1897 -0.6197 H 0 0 0 0 0 0 1.2520 3.2023 -0.5246 H 0 0 0 0 0 0 -1.9786 4.0661 -1.9567 H 0 0 0 0 0 0 -0.7622 5.4159 2.6613 H 0 0 0 0 0 0 0.0805 3.1947 3.3532 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC02580216 > 4.42091 > 0.0001017 > 1 > ZINC02580216-556 $$$$ ZINC02581829 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.7430 5.9347 -0.3104 C 0 0 0 0 0 0 0.5121 5.2450 0.2478 C 0 0 2 0 0 0 0.5180 5.3761 1.3307 H 0 0 0 0 0 0 1.8082 5.8875 -0.3057 C 0 0 0 0 0 0 2.9977 4.9508 -0.4255 C 0 0 0 0 0 0 2.8351 3.5476 -0.4296 C 0 0 0 0 0 0 4.0167 2.7805 -0.5465 C 0 0 0 0 0 0 5.2509 3.4569 -0.6651 C 0 0 0 0 0 0 5.3124 4.8107 -0.6636 N 0 0 0 0 0 0 4.2048 5.5487 -0.5447 N 0 0 0 0 0 0 6.5415 2.7435 -0.7926 C 0 0 0 0 0 0 6.6263 1.5024 -1.4680 C 0 0 0 0 0 0 7.8534 0.8182 -1.5802 C 0 0 0 0 0 0 9.0192 1.3654 -1.0159 C 0 0 0 0 0 0 8.9560 2.5972 -0.3418 C 0 0 0 0 0 0 7.7270 3.2778 -0.2328 C 0 0 0 0 0 0 10.7762 0.3844 -1.1742 Br 0 0 0 0 0 0 1.4919 2.9544 -0.2712 C 0 0 0 0 0 0 0.4424 3.7389 0.0451 C 0 0 0 0 0 0 1.3962 1.5855 -0.4946 N 0 0 0 0 0 0 0.1149 1.0076 -0.5154 O 0 0 0 0 0 0 -1.6499 5.5402 0.1494 H 0 0 0 0 0 0 -0.7203 7.0080 -0.1181 H 0 0 0 0 0 0 -0.8294 5.7914 -1.3883 H 0 0 0 0 0 0 1.6281 6.2652 -1.3127 H 0 0 0 0 0 0 2.0833 6.7540 0.2970 H 0 0 0 0 0 0 3.9955 1.7038 -0.5201 H 0 0 0 0 0 0 5.7468 1.0703 -1.9211 H 0 0 0 0 0 0 7.9057 -0.1259 -2.1024 H 0 0 0 0 0 0 9.8511 3.0199 0.0903 H 0 0 0 0 0 0 7.6932 4.2246 0.2883 H 0 0 0 0 0 0 -0.5395 3.3028 0.1622 H 0 0 0 0 0 0 2.0544 1.1058 -1.0965 H 0 0 0 0 0 0 -0.0131 0.6121 0.3365 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 18 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC02581829 > 2_R_19_4_1_3 > 32.0686 > 7.98441e-05 > 1 > 2_R_19_4_1_3 > 2_R_19_4_1_3 > ZINC02581829-557 $$$$ ZINC02597282 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 11.1239 4.0141 0.1977 C 0 0 0 0 0 0 10.1243 3.1424 -0.3072 O 0 0 0 0 0 0 8.8089 3.5435 -0.2195 C 0 0 0 0 0 0 7.8294 2.6335 -0.6588 C 0 0 0 0 0 0 6.4615 2.9645 -0.6043 C 0 0 0 0 0 0 6.0291 4.2179 -0.1128 C 0 0 0 0 0 0 7.0183 5.1250 0.3316 C 0 0 0 0 0 0 8.3887 4.7992 0.2814 C 0 0 0 0 0 0 4.5905 4.5724 -0.0734 C 0 0 0 0 0 0 4.1526 5.9115 -0.2167 C 0 0 0 0 0 0 2.8010 6.1664 -0.1657 C 0 0 0 0 0 0 1.9444 5.1191 0.0163 N 0 0 0 0 0 0 2.4288 3.7887 0.1455 C 0 0 0 0 0 0 3.7588 3.5575 0.0998 N 0 0 0 0 0 0 1.2882 3.0371 0.2937 C 0 0 0 0 0 0 0.2107 3.9430 0.2580 C 0 0 0 0 0 0 0.5726 5.1976 0.0919 N 0 0 0 0 0 0 1.2056 1.5707 0.4548 C 0 0 0 0 0 0 2.2288 0.8574 0.4311 O 0 0 0 0 0 0 2.2420 7.5719 -0.3119 C 0 0 0 0 0 0 1.4512 7.6876 -1.3792 F 0 0 0 0 0 0 1.5960 7.9686 0.7851 F 0 0 0 0 0 0 11.1453 4.9559 -0.3521 H 0 0 0 0 0 0 10.9764 4.2169 1.2594 H 0 0 0 0 0 0 12.1007 3.5441 0.0845 H 0 0 0 0 0 0 8.1251 1.6655 -1.0355 H 0 0 0 0 0 0 5.7268 2.2424 -0.9365 H 0 0 0 0 0 0 6.7248 6.0813 0.7352 H 0 0 0 0 0 0 9.0968 5.5300 0.6385 H 0 0 0 0 0 0 4.8625 6.7118 -0.3799 H 0 0 0 0 0 0 -0.8324 3.6746 0.3495 H 0 0 0 0 0 0 3.0491 8.2855 -0.4592 H 0 0 0 0 0 0 0.0661 1.0785 0.6069 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC02597282 > -12.4952 > 0.000149969 > 1 > ZINC02597282-558 $$$$ ZINC02619858 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.5937 9.8023 -0.0179 C 0 0 0 0 0 0 -0.2129 9.3671 0.1865 N 0 0 0 0 0 0 0.7734 10.2993 0.3414 C 0 0 0 0 0 0 0.5507 11.5053 0.3149 O 0 0 0 0 0 0 2.1039 9.7234 0.5390 C 0 0 0 0 0 0 2.3082 8.3849 0.5615 C 0 0 0 0 0 0 1.1649 7.5048 0.3827 C 0 0 0 0 0 0 -0.0251 7.9909 0.2054 N 0 0 0 0 0 0 1.4123 6.0295 0.4094 C 0 0 0 0 0 0 2.5439 5.5672 0.5603 O 0 0 0 0 0 0 0.3063 5.2758 0.2392 N 0 0 0 0 0 0 0.1720 3.8607 0.2066 C 0 0 0 0 0 0 -1.0008 3.3368 -0.3771 C 0 0 0 0 0 0 -1.2095 1.9459 -0.4351 C 0 0 0 0 0 0 -0.2501 1.0666 0.1016 C 0 0 0 0 0 0 0.9200 1.5736 0.7066 C 0 0 0 0 0 0 1.1256 2.9688 0.7550 C 0 0 0 0 0 0 1.9619 0.6328 1.2953 C 0 0 0 0 0 0 1.4427 -0.5719 1.5375 F 0 0 0 0 0 0 2.9702 0.4977 0.4354 F 0 0 0 0 0 0 2.4342 1.1222 2.4420 F 0 0 0 0 0 0 -1.6713 10.4145 -0.9180 H 0 0 0 0 0 0 -2.2820 8.9632 -0.1253 H 0 0 0 0 0 0 -1.9325 10.4051 0.8263 H 0 0 0 0 0 0 2.9392 10.3949 0.6698 H 0 0 0 0 0 0 3.2952 7.9705 0.7082 H 0 0 0 0 0 0 -0.5330 5.8104 0.0648 H 0 0 0 0 0 0 -1.7482 3.9956 -0.7957 H 0 0 0 0 0 0 -2.1056 1.5516 -0.8926 H 0 0 0 0 0 0 -0.4119 -0.0005 0.0520 H 0 0 0 0 0 0 2.0273 3.3276 1.2280 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M END > ZINC02619858 > 48.357 > 9.2295e-05 > 1 > ZINC02619858-559 $$$$ ZINC02627709 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -1.2688 -0.7974 -0.2903 C 0 0 0 0 0 0 -0.0947 0.1090 -0.1581 C 0 0 0 0 0 0 -0.2353 1.4384 -0.0946 N 0 0 0 0 0 0 1.0113 2.0414 0.0272 C 0 0 0 0 0 0 1.2711 3.4233 0.1195 C 0 0 0 0 0 0 2.5846 3.9141 0.2396 C 0 0 0 0 0 0 3.6826 3.0284 0.2746 C 0 0 0 0 0 0 3.4442 1.6361 0.1758 C 0 0 0 0 0 0 2.1266 1.1576 0.0564 C 0 0 0 0 0 0 1.5622 -0.5049 -0.0776 S 0 0 0 0 0 0 4.9785 3.6059 0.3834 N 0 0 0 0 0 0 6.1584 3.0134 0.6485 C 0 0 0 0 0 0 6.2931 1.8316 0.9571 O 0 0 0 0 0 0 7.3523 3.9213 0.6564 C 0 0 0 0 0 0 8.4024 3.7074 1.5701 C 0 0 0 0 0 0 9.5196 4.5616 1.5360 C 0 0 0 0 0 0 9.5581 5.5912 0.5810 C 0 0 0 0 0 0 8.5666 5.7912 -0.3086 N 0 0 0 0 0 0 7.5028 4.9651 -0.2783 C 0 0 0 0 0 0 10.9236 6.6420 0.5423 Cl 0 0 0 0 0 0 -1.8058 -0.5798 -1.2136 H 0 0 0 0 0 0 -0.9463 -1.8384 -0.3094 H 0 0 0 0 0 0 -1.9459 -0.6560 0.5521 H 0 0 0 0 0 0 0.4344 4.1035 0.0969 H 0 0 0 0 0 0 2.7357 4.9819 0.3087 H 0 0 0 0 0 0 4.2453 0.9121 0.1865 H 0 0 0 0 0 0 5.0134 4.6063 0.2739 H 0 0 0 0 0 0 8.3526 2.9041 2.2917 H 0 0 0 0 0 0 10.3383 4.4289 2.2276 H 0 0 0 0 0 0 6.7437 5.1575 -1.0227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 M END > ZINC02627709 > -37.7225 > 0.000118458 > 1 > ZINC02627709-560 $$$$ ZINC02627711 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.6768 -0.4569 -0.3350 C 0 0 0 0 0 0 2.2785 0.0319 -0.1806 C 0 0 0 0 0 0 1.2425 -0.8118 -0.1028 N 0 0 0 0 0 0 0.0589 -0.0966 0.0388 C 0 0 0 0 0 0 -1.2392 -0.6335 0.1503 C 0 0 0 0 0 0 -2.3654 0.1989 0.2894 C 0 0 0 0 0 0 -2.2223 1.6023 0.3246 C 0 0 0 0 0 0 -0.9271 2.1628 0.2068 C 0 0 0 0 0 0 0.1910 1.3202 0.0685 C 0 0 0 0 0 0 1.8898 1.7551 -0.0910 S 0 0 0 0 0 0 -3.4120 2.3724 0.4534 N 0 0 0 0 0 0 -3.5551 3.6847 0.7195 C 0 0 0 0 0 0 -2.6341 4.4440 1.0095 O 0 0 0 0 0 0 -4.9644 4.1902 0.7529 C 0 0 0 0 0 0 -5.3353 5.1887 1.6768 C 0 0 0 0 0 0 -6.6578 5.6673 1.6712 C 0 0 0 0 0 0 -7.5578 5.1370 0.7289 C 0 0 0 0 0 0 -7.2118 4.1944 -0.1730 N 0 0 0 0 0 0 -5.9391 3.7489 -0.1657 C 0 0 0 0 0 0 -7.2484 7.0811 2.9867 Br 0 0 0 0 0 0 3.7736 -1.0237 -1.2610 H 0 0 0 0 0 0 4.3726 0.3817 -0.3630 H 0 0 0 0 0 0 3.9407 -1.1031 0.5021 H 0 0 0 0 0 0 -1.3525 -1.7059 0.1277 H 0 0 0 0 0 0 -3.3412 -0.2580 0.3731 H 0 0 0 0 0 0 -0.7568 3.2290 0.2169 H 0 0 0 0 0 0 -4.2699 1.8537 0.3587 H 0 0 0 0 0 0 -4.6207 5.5815 2.3860 H 0 0 0 0 0 0 -8.5817 5.4791 0.6974 H 0 0 0 0 0 0 -5.7011 3.0076 -0.9149 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 M END > ZINC02627711 > -27.525 > 0.000133642 > 1 > ZINC02627711-561 $$$$ ZINC02628022 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.4934 -2.5780 0.5128 C 0 0 0 0 0 0 1.2237 -2.0006 0.2486 O 0 0 0 0 0 0 1.1499 -0.6490 -0.0204 C 0 0 0 0 0 0 2.2510 0.2277 0.1617 C 0 0 0 0 0 0 2.1255 1.6053 -0.0955 C 0 0 0 0 0 0 0.8999 2.1291 -0.5375 C 0 0 0 0 0 0 -0.1996 1.2750 -0.7216 C 0 0 0 0 0 0 -0.0882 -0.1114 -0.4654 C 0 0 0 0 0 0 -1.2840 -0.9902 -0.7049 C 0 0 0 0 0 0 -1.1930 -2.0188 -1.3732 O 0 0 0 0 0 0 -2.4156 -0.5257 -0.1483 N 0 0 0 0 0 0 -3.6713 -1.0495 -0.1485 C 0 0 0 0 0 0 -4.8184 -0.3923 0.2603 C 0 0 0 0 0 0 -5.9864 -1.2202 0.2075 C 0 0 0 0 0 0 -5.7381 -2.4783 -0.2684 C 0 0 0 0 0 0 -4.0570 -2.6905 -0.6443 S 0 0 0 0 0 0 -4.8326 1.0252 0.7448 C 0 0 0 0 0 0 -3.8453 1.5916 1.2042 O 0 0 0 0 0 0 -5.9732 1.6822 0.5709 N 0 0 0 0 0 0 0.7453 3.8165 -0.8567 Cl 0 0 0 0 0 0 2.3828 -3.6588 0.6008 H 0 0 0 0 0 0 3.1979 -2.3843 -0.2973 H 0 0 0 0 0 0 2.9091 -2.2126 1.4525 H 0 0 0 0 0 0 3.2079 -0.1311 0.5072 H 0 0 0 0 0 0 2.9705 2.2625 0.0472 H 0 0 0 0 0 0 -1.1310 1.6922 -1.0767 H 0 0 0 0 0 0 -2.3212 0.3492 0.3512 H 0 0 0 0 0 0 -6.9596 -0.8735 0.5217 H 0 0 0 0 0 0 -6.4257 -3.2993 -0.4141 H 0 0 0 0 0 0 -6.7530 1.2310 0.1239 H 0 0 0 0 0 0 -6.0080 2.6478 0.8549 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC02628022 > -6.05636 > 0.000123401 > 1 > ZINC02628022-562 $$$$ ZINC02631112 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -5.9489 -0.5272 0.4399 C 0 0 0 0 0 0 -4.6617 0.0315 0.6586 O 0 0 0 0 0 0 -3.5602 -0.7179 0.3112 C 0 0 0 0 0 0 -3.6224 -2.0144 -0.2530 C 0 0 0 0 0 0 -2.4379 -2.7034 -0.5735 C 0 0 0 0 0 0 -1.1790 -2.1185 -0.3393 C 0 0 0 0 0 0 -1.1025 -0.8217 0.2251 C 0 0 0 0 0 0 -2.2986 -0.1381 0.5440 C 0 0 0 0 0 0 0.2152 -0.1698 0.5201 C 0 0 0 0 0 0 1.0858 -0.7650 1.1511 O 0 0 0 0 0 0 0.3128 1.0899 0.0620 N 0 0 0 0 0 0 1.3535 1.9647 0.1244 C 0 0 0 0 0 0 1.2958 3.3103 -0.1934 C 0 0 0 0 0 0 2.5662 3.9645 -0.0917 C 0 0 0 0 0 0 3.5698 3.1370 0.3311 C 0 0 0 0 0 0 2.9881 1.5232 0.5947 S 0 0 0 0 0 0 0.0445 4.0037 -0.6370 C 0 0 0 0 0 0 -0.9065 3.4191 -1.1469 O 0 0 0 0 0 0 -0.0203 5.3025 -0.3686 N 0 0 0 0 0 0 0.4649 -3.1656 -0.8860 Br 0 0 0 0 0 0 -6.1202 -0.7321 -0.6177 H 0 0 0 0 0 0 -6.0884 -1.4442 1.0140 H 0 0 0 0 0 0 -6.7091 0.1832 0.7648 H 0 0 0 0 0 0 -4.5638 -2.5029 -0.4510 H 0 0 0 0 0 0 -2.4897 -3.6901 -1.0094 H 0 0 0 0 0 0 -2.2565 0.8457 0.9895 H 0 0 0 0 0 0 -0.5108 1.4447 -0.4078 H 0 0 0 0 0 0 2.7043 5.0074 -0.3349 H 0 0 0 0 0 0 4.6143 3.3614 0.4950 H 0 0 0 0 0 0 0.7343 5.7561 0.1175 H 0 0 0 0 0 0 -0.8615 5.7943 -0.6235 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC02631112 > -9.12965 > 7.15576e-05 > 1 > ZINC02631112-563 $$$$ ZINC02638767 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 3.7500 12.8080 -0.3811 C 0 0 0 0 0 0 3.1632 11.4429 -0.2818 C 0 0 0 0 0 0 3.8466 10.3542 -0.6544 N 0 0 0 0 0 0 3.0703 9.2176 -0.4587 C 0 0 0 0 0 0 3.4442 7.8871 -0.7331 C 0 0 0 0 0 0 2.5643 6.8158 -0.4905 C 0 0 0 0 0 0 1.2764 7.0478 0.0372 C 0 0 0 0 0 0 0.8807 8.3777 0.3200 C 0 0 0 0 0 0 1.7691 9.4403 0.0733 C 0 0 0 0 0 0 1.5282 11.1652 0.3332 S 0 0 0 0 0 0 0.4521 5.9079 0.2514 N 0 0 0 0 0 0 -0.7990 5.8153 0.7335 C 0 0 0 0 0 0 -1.4919 6.7637 1.0964 O 0 0 0 0 0 0 -1.3261 4.4402 0.8085 C 0 0 0 0 0 0 -2.5430 3.9785 1.2418 C 0 0 0 0 0 0 -2.5238 2.5619 1.0983 C 0 0 0 0 0 0 -1.2917 2.2835 0.5881 C 0 0 0 0 0 0 -0.5401 3.3971 0.3999 O 0 0 0 0 0 0 -0.6162 0.4341 0.1456 Br 0 0 0 0 0 0 4.0074 13.0287 -1.4170 H 0 0 0 0 0 0 3.0383 13.5551 -0.0301 H 0 0 0 0 0 0 4.6526 12.8710 0.2267 H 0 0 0 0 0 0 4.4276 7.7043 -1.1365 H 0 0 0 0 0 0 2.8934 5.8113 -0.7160 H 0 0 0 0 0 0 -0.0907 8.6185 0.7244 H 0 0 0 0 0 0 0.8504 5.0129 0.0092 H 0 0 0 0 0 0 -3.3440 4.6004 1.6158 H 0 0 0 0 0 0 -3.2984 1.8468 1.3337 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 M END > ZINC02638767 > -9.63842 > 0.000178898 > 1 > ZINC02638767-564 $$$$ ZINC02645299 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.9953 1.9474 -0.7806 C 0 0 0 0 0 0 0.8141 3.3403 -0.6838 C 0 0 0 0 0 0 -0.3786 3.8641 -0.1408 C 0 0 0 0 0 0 -1.3841 2.9825 0.3105 C 0 0 0 0 0 0 -1.2078 1.5844 0.2220 C 0 0 0 0 0 0 -0.0141 1.0730 -0.3318 C 0 0 0 0 0 0 -2.3053 0.6432 0.7006 C 0 0 0 0 0 0 -1.8034 -0.5431 1.0457 F 0 0 0 0 0 0 -2.9350 1.1575 1.7576 F 0 0 0 0 0 0 -3.1883 0.4671 -0.2812 F 0 0 0 0 0 0 -0.5786 5.3654 -0.0431 C 0 0 0 0 0 0 -0.3728 6.0111 -1.3292 N 0 0 0 0 0 0 -0.2918 7.3356 -1.5005 C 0 0 0 0 0 0 -0.3883 8.1085 -0.5491 O 0 0 0 0 0 0 -0.0829 7.7466 -2.8920 C 0 0 0 0 0 0 0.0298 6.8053 -4.0043 C 0 0 0 0 0 0 0.2249 7.2498 -5.2662 C 0 0 0 0 0 0 0.3299 8.6795 -5.5666 C 0 0 0 0 0 0 0.5077 9.1351 -6.6903 O 0 0 0 0 0 0 0.2170 9.4985 -4.5012 N 0 0 0 0 0 0 0.2836 10.4904 -4.6712 H 0 0 0 0 0 0 0.0150 9.0592 -3.1848 C 0 0 0 0 0 0 1.9093 1.5478 -1.1967 H 0 0 0 0 0 0 1.5966 4.0058 -1.0219 H 0 0 0 0 0 0 -2.3028 3.3704 0.7266 H 0 0 0 0 0 0 0.1262 0.0046 -0.4104 H 0 0 0 0 0 0 -1.5814 5.5987 0.3191 H 0 0 0 0 0 0 0.1235 5.7649 0.6917 H 0 0 0 0 0 0 -0.3008 5.4171 -2.1375 H 0 0 0 0 0 0 -0.0398 5.7399 -3.8514 H 0 0 0 0 0 0 0.3061 6.5462 -6.0814 H 0 0 0 0 0 0 -0.0512 9.8532 -2.4528 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 32 1 0 0 0 M END > ZINC02645299 > 3.76789 > 0.000127247 > 1 > ZINC02645299-565 $$$$ ZINC02645299 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.9839 1.7118 0.9639 C 0 0 0 0 0 0 1.1430 3.1100 0.9081 C 0 0 0 0 0 0 0.2015 3.9034 0.2201 C 0 0 0 0 0 0 -0.9042 3.2849 -0.4044 C 0 0 0 0 0 0 -1.0664 1.8837 -0.3602 C 0 0 0 0 0 0 -0.1169 1.1007 0.3315 C 0 0 0 0 0 0 -2.2635 1.2375 -1.0443 C 0 0 0 0 0 0 -2.0411 -0.0532 -1.2947 F 0 0 0 0 0 0 -3.3325 1.3460 -0.2571 F 0 0 0 0 0 0 -2.5171 1.8529 -2.2004 F 0 0 0 0 0 0 0.3719 5.4112 0.1605 C 0 0 0 0 0 0 0.1798 5.9228 -1.1880 N 0 0 0 0 0 0 0.0079 7.2188 -1.4727 C 0 0 0 0 0 0 0.0283 8.0950 -0.6134 O 0 0 0 0 0 0 -0.1518 7.5587 -2.9235 C 0 0 0 0 0 0 -0.8791 6.7364 -3.8078 C 0 0 0 0 0 0 -1.0119 7.1233 -5.1549 C 0 0 0 0 0 0 -0.4221 8.3301 -5.5677 C 0 0 0 0 0 0 -0.5355 8.7230 -6.8636 O 0 0 0 0 0 0 0.2571 9.1289 -4.7302 N 0 0 0 0 0 0 -1.0694 8.1442 -7.3792 H 0 0 0 0 0 0 0.3776 8.7602 -3.4368 C 0 0 0 0 0 0 1.7061 1.1064 1.4932 H 0 0 0 0 0 0 1.9914 3.5687 1.3970 H 0 0 0 0 0 0 -1.6442 3.8817 -0.9178 H 0 0 0 0 0 0 -0.2360 0.0280 0.3795 H 0 0 0 0 0 0 -0.3484 5.8691 0.8419 H 0 0 0 0 0 0 1.3647 5.6990 0.5109 H 0 0 0 0 0 0 0.2311 5.2592 -1.9432 H 0 0 0 0 0 0 -1.3361 5.8193 -3.4659 H 0 0 0 0 0 0 -1.5622 6.4990 -5.8426 H 0 0 0 0 0 0 0.9274 9.4409 -2.8027 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 30 1 0 0 0 16 17 1 0 0 0 17 31 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 20 22 2 0 0 0 22 32 1 0 0 0 M END > ZINC02645299 > -41.2566 > 9.72495e-05 > 1 > ZINC02645299-566 $$$$ ZINC02645879 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -5.1968 4.8424 -0.6812 C 0 0 0 0 0 0 -4.9510 3.4858 -0.3377 O 0 0 0 0 0 0 -3.6430 3.0856 -0.1478 C 0 0 0 0 0 0 -2.5283 3.9512 -0.2581 C 0 0 0 0 0 0 -1.2252 3.4658 -0.0399 C 0 0 0 0 0 0 -1.0051 2.1118 0.2975 C 0 0 0 0 0 0 -2.1184 1.2486 0.4064 C 0 0 0 0 0 0 -3.4313 1.7276 0.1766 C 0 0 0 0 0 0 -4.6043 0.9315 0.2711 N 0 0 0 0 0 0 -4.7408 -0.3997 0.3921 C 0 0 0 0 0 0 -3.8132 -1.2032 0.3427 O 0 0 0 0 0 0 -6.1518 -0.9020 0.4879 C 0 0 0 0 0 0 -6.5053 -2.1424 -0.0779 C 0 0 0 0 0 0 -7.8305 -2.5968 0.0496 C 0 0 0 0 0 0 -8.7552 -1.8049 0.7504 C 0 0 0 0 0 0 -8.4217 -0.6260 1.3101 N 0 0 0 0 0 0 -7.1497 -0.1979 1.1916 C 0 0 0 0 0 0 -10.3803 -2.3583 0.9028 Cl 0 0 0 0 0 0 0.3644 1.6108 0.5352 N 0 3 0 0 0 0 0.5079 0.4372 0.8600 O 0 0 0 0 0 0 1.2969 2.3968 0.3994 O 0 5 0 0 0 0 -4.8552 5.5208 0.1018 H 0 0 0 0 0 0 -4.7186 5.1084 -1.6249 H 0 0 0 0 0 0 -6.2693 4.9945 -0.8024 H 0 0 0 0 0 0 -2.6433 4.9949 -0.5075 H 0 0 0 0 0 0 -0.3871 4.1425 -0.1281 H 0 0 0 0 0 0 -1.9391 0.2183 0.6733 H 0 0 0 0 0 0 -5.4527 1.4717 0.1909 H 0 0 0 0 0 0 -5.7744 -2.7374 -0.6071 H 0 0 0 0 0 0 -8.1350 -3.5402 -0.3786 H 0 0 0 0 0 0 -6.9310 0.7454 1.6710 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 17 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC02645879 > -26.5558 > 0.000105097 > 1 > ZINC02645879-567 $$$$ ZINC02650933 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.6721 6.3309 0.3090 C 0 0 0 0 0 0 -0.3170 5.7597 -0.0939 C 0 0 0 0 0 0 0.5636 6.5343 -0.4630 O 0 0 0 0 0 0 -0.1339 4.2809 -0.0165 C 0 0 0 0 0 0 1.1182 3.7230 -0.3571 C 0 0 0 0 0 0 1.3298 2.3320 -0.2961 C 0 0 0 0 0 0 0.2877 1.4681 0.1158 C 0 0 0 0 0 0 -0.9677 2.0217 0.4435 C 0 0 0 0 0 0 -1.1778 3.4135 0.3831 C 0 0 0 0 0 0 0.4164 0.0534 0.1809 N 0 0 0 0 0 0 1.5369 -0.6885 0.2554 C 0 0 0 0 0 0 2.6680 -0.2345 0.4045 O 0 0 0 0 0 0 1.3350 -2.1735 0.2657 C 0 0 0 0 0 0 2.1749 -2.9966 1.0417 C 0 0 0 0 0 0 1.9876 -4.3905 1.0158 C 0 0 0 0 0 0 0.9666 -4.9170 0.1950 C 0 0 0 0 0 0 0.1708 -4.1347 -0.5648 N 0 0 0 0 0 0 0.3657 -2.8025 -0.5395 C 0 0 0 0 0 0 0.6925 -6.6209 0.1369 Cl 0 0 0 0 0 0 2.9985 -5.4091 1.9785 Cl 0 0 0 0 0 0 -2.4557 5.9450 -0.3421 H 0 0 0 0 0 0 -1.9023 6.0703 1.3414 H 0 0 0 0 0 0 -1.6594 7.4174 0.2240 H 0 0 0 0 0 0 1.9304 4.3648 -0.6711 H 0 0 0 0 0 0 2.3013 1.9525 -0.5773 H 0 0 0 0 0 0 -1.7838 1.3848 0.7528 H 0 0 0 0 0 0 -2.1517 3.7972 0.6480 H 0 0 0 0 0 0 -0.4525 -0.4524 0.2169 H 0 0 0 0 0 0 2.9529 -2.5671 1.6569 H 0 0 0 0 0 0 -0.2859 -2.2244 -1.1788 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 30 1 0 0 0 M END > ZINC02650933 > -9.48557 > 8.43267e-05 > 1 > ZINC02650933-568 $$$$ ZINC02656525 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 2.1669 3.2328 -0.5593 C 0 0 0 0 0 0 1.6293 1.8913 -0.1889 C 0 0 0 0 0 0 2.1778 0.9761 0.6777 C 0 0 0 0 0 0 1.4234 -0.1908 0.8128 N 0 0 0 0 0 0 0.3282 -0.1778 0.0502 C 0 0 0 0 0 0 0.1343 1.3044 -0.8727 S 0 0 0 0 0 0 -0.6273 -1.2190 -0.0061 N 0 0 0 0 0 0 -0.5506 -2.4683 0.4815 C 0 0 0 0 0 0 0.4179 -2.9553 1.0583 O 0 0 0 0 0 0 -1.7959 -3.2798 0.2595 C 0 0 0 0 0 0 -3.0361 -2.7747 0.7123 C 0 0 0 0 0 0 -4.2186 -3.5224 0.5492 C 0 0 0 0 0 0 -4.1855 -4.7927 -0.0686 C 0 0 0 0 0 0 -2.9455 -5.2955 -0.5206 C 0 0 0 0 0 0 -1.7579 -4.5550 -0.3622 C 0 0 0 0 0 0 -0.2966 -5.2355 -0.9898 Cl 0 0 0 0 0 0 -5.4226 -5.5795 -0.2415 N 0 3 0 0 0 0 -6.4755 -5.0946 0.1602 O 0 0 0 0 0 0 -5.3403 -6.6764 -0.7837 O 0 5 0 0 0 0 1.4586 4.0195 -0.2987 H 0 0 0 0 0 0 3.1036 3.4393 -0.0407 H 0 0 0 0 0 0 2.3576 3.2908 -1.6312 H 0 0 0 0 0 0 3.0948 1.0711 1.2418 H 0 0 0 0 0 0 -1.4686 -1.0038 -0.5123 H 0 0 0 0 0 0 -3.0836 -1.8169 1.2118 H 0 0 0 0 0 0 -5.1560 -3.1218 0.9101 H 0 0 0 0 0 0 -2.8988 -6.2627 -1.0002 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC02656525 > 6.33739 > 0.000103215 > 1 > ZINC02656525-569 $$$$ ZINC02663929 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -6.4214 -0.8584 0.4251 C 0 0 0 0 0 0 -4.9676 0.1713 0.7665 S 0 0 0 0 0 0 -3.5181 -0.7369 0.3207 C 0 0 0 0 0 0 -3.5974 -2.0224 -0.2505 C 0 0 0 0 0 0 -2.4174 -2.7107 -0.5885 C 0 0 0 0 0 0 -1.1540 -2.1287 -0.3621 C 0 0 0 0 0 0 -1.0680 -0.8332 0.2123 C 0 0 0 0 0 0 -2.2602 -0.1507 0.5491 C 0 0 0 0 0 0 0.2511 -0.1776 0.5016 C 0 0 0 0 0 0 1.1322 -0.7749 1.1163 O 0 0 0 0 0 0 0.3378 1.0866 0.0541 N 0 0 0 0 0 0 1.3698 1.9710 0.1231 C 0 0 0 0 0 0 1.2987 3.3170 -0.1904 C 0 0 0 0 0 0 2.5613 3.9849 -0.0806 C 0 0 0 0 0 0 3.5719 3.1670 0.3443 C 0 0 0 0 0 0 3.0068 1.5460 0.6001 S 0 0 0 0 0 0 0.0414 3.9973 -0.6374 C 0 0 0 0 0 0 -0.8998 3.4026 -1.1539 O 0 0 0 0 0 0 -0.0408 5.2940 -0.3643 N 0 0 0 0 0 0 0.2425 -3.0280 -0.8469 Cl 0 0 0 0 0 0 -6.3784 -1.7859 0.9963 H 0 0 0 0 0 0 -7.3288 -0.3251 0.7084 H 0 0 0 0 0 0 -6.4838 -1.0966 -0.6368 H 0 0 0 0 0 0 -4.5481 -2.4952 -0.4377 H 0 0 0 0 0 0 -2.4779 -3.6941 -1.0310 H 0 0 0 0 0 0 -2.2158 0.8297 1.0019 H 0 0 0 0 0 0 -0.4895 1.4393 -0.4108 H 0 0 0 0 0 0 2.6887 5.0302 -0.3196 H 0 0 0 0 0 0 4.6130 3.4026 0.5140 H 0 0 0 0 0 0 0.7053 5.7553 0.1276 H 0 0 0 0 0 0 -0.8876 5.7757 -0.6202 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC02663929 > -13.1933 > 8.25045e-05 > 1 > ZINC02663929-570 $$$$ ZINC02689951 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.0706 3.1250 3.3945 C 0 0 0 0 0 0 3.4306 2.4021 4.5484 C 0 0 0 0 0 0 2.6385 1.3178 4.9700 C 0 0 0 0 0 0 1.4948 0.9699 4.2302 C 0 0 0 0 0 0 1.1053 1.6818 3.0581 C 0 0 0 0 0 0 1.9207 2.7669 2.6599 C 0 0 0 0 0 0 -0.0941 1.0756 2.5425 C 0 0 0 0 0 0 -0.4033 0.0404 3.3877 C 0 0 0 0 0 0 0.5479 -0.0196 4.3933 N 0 0 0 0 0 0 0.5311 -0.6995 5.1386 H 0 0 0 0 0 0 -0.8616 1.4819 1.3211 C 0 0 0 0 0 0 -0.2651 0.8717 0.0403 C 0 0 0 0 0 0 -1.0019 1.3008 -1.2295 C 0 0 0 0 0 0 -2.1871 1.6329 -1.2008 O 0 0 0 0 0 0 -0.3065 1.2972 -2.3690 N 0 0 0 0 0 0 -0.9370 1.6842 -3.5611 N 0 0 0 0 0 0 -0.2614 1.6830 -4.7158 C 0 0 0 0 0 0 0.9261 1.3481 -4.7569 O 0 0 0 0 0 0 -1.0267 2.1273 -5.9791 C 0 0 0 0 0 0 -0.4474 1.6278 -7.0720 F 0 0 0 0 0 0 -2.2889 1.6966 -5.9129 F 0 0 0 0 0 0 -1.0269 3.4592 -6.0446 F 0 0 0 0 0 0 3.6781 3.9593 3.0720 H 0 0 0 0 0 0 4.3123 2.6810 5.1087 H 0 0 0 0 0 0 2.9092 0.7612 5.8539 H 0 0 0 0 0 0 1.6513 3.3288 1.7791 H 0 0 0 0 0 0 -1.2289 -0.6578 3.3496 H 0 0 0 0 0 0 -0.8752 2.5696 1.2377 H 0 0 0 0 0 0 -1.9059 1.1815 1.4208 H 0 0 0 0 0 0 -0.2921 -0.2166 0.1005 H 0 0 0 0 0 0 0.7841 1.1579 -0.0431 H 0 0 0 0 0 0 0.6640 1.0445 -2.5152 H 0 0 0 0 0 0 -1.9087 1.9334 -3.4157 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M END > ZINC02689951 > 5.12548 > 0.000157207 > 1 > ZINC02689951-571 $$$$ ZINC02694118 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -2.7745 4.0182 -3.9011 C 0 0 0 0 0 0 -4.0981 4.4735 -4.0378 C 0 0 0 0 0 0 -4.8785 4.7067 -2.8907 C 0 0 0 0 0 0 -4.3435 4.4823 -1.6075 C 0 0 0 0 0 0 -3.0147 4.0126 -1.4589 C 0 0 0 0 0 0 -2.2348 3.7919 -2.6205 C 0 0 0 0 0 0 -2.4490 3.7757 -0.0526 C 0 0 0 0 0 0 -1.1592 3.0327 0.0304 N 0 0 0 0 0 0 -0.0289 3.8006 0.1193 C 0 0 0 0 0 0 -0.0419 5.0348 0.1530 O 0 0 0 0 0 0 1.2915 3.0783 0.1721 C 0 0 0 0 0 0 1.2906 1.6711 0.0836 C 0 0 0 0 0 0 0.0474 1.0386 -0.0418 N 0 0 0 0 0 0 0.0480 0.0312 -0.1112 H 0 0 0 0 0 0 -1.1638 1.6496 -0.0711 C 0 0 0 0 0 0 -2.4852 0.6408 -0.2196 S 0 0 0 0 0 0 2.4396 0.9547 0.1166 N 0 0 0 0 0 0 3.5910 1.6567 0.2401 C 0 0 0 0 0 0 3.5939 3.0661 0.3289 C 0 0 0 0 0 0 2.4470 3.7812 0.2944 N 0 0 0 0 0 0 -5.3391 4.8000 -0.2308 Cl 0 0 0 0 0 0 -2.1713 3.8438 -4.7807 H 0 0 0 0 0 0 -4.5139 4.6479 -5.0195 H 0 0 0 0 0 0 -5.8934 5.0618 -2.9919 H 0 0 0 0 0 0 -1.2147 3.4489 -2.5532 H 0 0 0 0 0 0 -3.2035 3.2692 0.5503 H 0 0 0 0 0 0 -2.3926 4.7521 0.4325 H 0 0 0 0 0 0 4.5124 1.0937 0.2680 H 0 0 0 0 0 0 4.5173 3.6181 0.4268 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 17 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 M END > ZINC02694118 > 30.6674 > 9.34719e-05 > 1 > ZINC02694118-572 $$$$ ZINC02696916 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.4934 0.1788 0.1654 C 0 0 0 0 0 0 -1.2807 -0.5586 0.1300 O 0 0 0 0 0 0 -0.0962 0.1421 0.0675 C 0 0 0 0 0 0 -0.0026 1.5558 0.0903 C 0 0 0 0 0 0 1.2548 2.1866 0.0264 C 0 0 0 0 0 0 2.4294 1.4174 -0.0616 C 0 0 0 0 0 0 2.3509 0.0099 -0.0922 C 0 0 0 0 0 0 1.0880 -0.6162 -0.0216 C 0 0 0 0 0 0 3.6230 -0.8246 -0.1781 C 0 0 0 0 0 0 4.1693 -1.0537 -1.6096 C 0 0 1 0 0 0 5.4339 -1.8835 -1.6030 C 0 0 0 0 0 0 6.6762 -1.5724 -1.0221 C 0 0 0 0 0 0 7.7233 -2.5114 -1.1515 C 0 0 0 0 0 0 7.5219 -3.7265 -1.8518 C 0 0 0 0 0 0 6.2717 -4.0228 -2.4414 C 0 0 0 0 0 0 5.2470 -3.0725 -2.2967 C 0 0 0 0 0 0 3.9462 -3.1077 -2.7968 N 0 0 0 0 0 0 3.2891 -1.9880 -2.4771 C 0 0 0 0 0 0 2.1683 -1.6904 -2.8812 O 0 0 0 0 0 0 9.5241 -2.1199 -0.3285 Br 0 0 0 0 0 0 4.3532 0.1805 -2.2690 O 0 0 0 0 0 0 -2.5552 0.8008 1.0593 H 0 0 0 0 0 0 -2.6051 0.8051 -0.7207 H 0 0 0 0 0 0 -3.3346 -0.5138 0.1873 H 0 0 0 0 0 0 -0.8805 2.1794 0.1584 H 0 0 0 0 0 0 1.3176 3.2649 0.0465 H 0 0 0 0 0 0 3.3902 1.9114 -0.1090 H 0 0 0 0 0 0 1.0137 -1.6937 -0.0464 H 0 0 0 0 0 0 4.3875 -0.3391 0.4291 H 0 0 0 0 0 0 3.4391 -1.7878 0.3003 H 0 0 0 0 0 0 6.8266 -0.6390 -0.5000 H 0 0 0 0 0 0 8.3383 -4.4280 -1.9395 H 0 0 0 0 0 0 6.1193 -4.9435 -2.9857 H 0 0 0 0 0 0 3.5848 -3.8331 -3.3946 H 0 0 0 0 0 0 3.4762 0.4987 -2.4443 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 21 35 1 0 0 0 M END > ZINC02696916 > 10_R_21_18_11_9 > 23.771 > 5.79487e-05 > 1 > 10_R_21_18_11_9 > 10_R_21_18_11_9 > ZINC02696916-573 $$$$ ZINC02696917 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.7157 2.9579 0.1993 C 0 0 0 0 0 0 -2.5067 3.7018 0.1792 O 0 0 0 0 0 0 -1.3191 3.0088 0.0932 C 0 0 0 0 0 0 -1.2187 1.5954 0.0775 C 0 0 0 0 0 0 0.0414 0.9727 -0.0081 C 0 0 0 0 0 0 1.2120 1.7498 -0.0798 C 0 0 0 0 0 0 1.1267 3.1572 -0.0721 C 0 0 0 0 0 0 -0.1389 3.7750 0.0201 C 0 0 0 0 0 0 2.3945 3.9999 -0.1403 C 0 0 0 0 0 0 2.9341 4.2701 -1.5672 C 0 0 2 0 0 0 4.1947 5.1056 -1.5429 C 0 0 0 0 0 0 5.4407 4.7850 -0.9754 C 0 0 0 0 0 0 6.4829 5.7322 -1.0833 C 0 0 0 0 0 0 6.2729 6.9648 -1.7498 C 0 0 0 0 0 0 5.0190 7.2708 -2.3264 C 0 0 0 0 0 0 3.9994 6.3120 -2.2036 C 0 0 0 0 0 0 2.6965 6.3544 -2.6976 N 0 0 0 0 0 0 2.0460 5.2232 -2.4058 C 0 0 0 0 0 0 0.9250 4.9312 -2.8135 O 0 0 0 0 0 0 8.2887 5.3274 -0.2781 Br 0 0 0 0 0 0 3.1212 3.0551 -2.2603 O 0 0 0 0 0 0 -3.7711 2.3117 1.0762 H 0 0 0 0 0 0 -4.5601 3.6455 0.2430 H 0 0 0 0 0 0 -3.8279 2.3552 -0.7030 H 0 0 0 0 0 0 -2.0933 0.9661 0.1321 H 0 0 0 0 0 0 0.1095 -0.1054 -0.0174 H 0 0 0 0 0 0 2.1749 1.2619 -0.1442 H 0 0 0 0 0 0 -0.2184 4.8524 0.0247 H 0 0 0 0 0 0 2.2079 4.9489 0.3647 H 0 0 0 0 0 0 3.1637 3.5018 0.4506 H 0 0 0 0 0 0 5.5976 3.8386 -0.4793 H 0 0 0 0 0 0 7.0857 7.6724 -1.8217 H 0 0 0 0 0 0 4.8601 8.2051 -2.8452 H 0 0 0 0 0 0 2.3293 7.0938 -3.2743 H 0 0 0 0 0 0 2.2451 2.7375 -2.4408 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 21 35 1 0 0 0 M END > ZINC02696917 > 10_S_21_18_11_9 > 23.771 > 5.49417e-05 > 1 > 10_S_21_18_11_9 > 10_S_21_18_11_9 > ZINC02696917-574 $$$$ ZINC02717963 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.8639 1.0997 2.1379 C 0 0 0 0 0 0 -1.1559 1.8417 1.2723 C 0 0 0 0 0 0 -0.3142 1.2778 0.1478 C 0 0 0 0 0 0 -0.9822 1.7196 -1.4795 S 0 0 0 0 0 0 0.2106 0.9088 -2.5814 C 0 0 0 0 0 0 -0.1737 1.1455 -3.9159 N 0 0 0 0 0 0 -0.9982 1.6921 -4.1040 H 0 0 0 0 0 0 0.5007 0.6759 -4.9793 C 0 0 0 0 0 0 0.1756 0.8732 -6.1463 O 0 0 0 0 0 0 1.6902 -0.1159 -4.5861 C 0 0 0 0 0 0 2.6557 -0.8034 -5.3554 C 0 0 0 0 0 0 3.5321 -1.3891 -4.5389 N 0 0 0 0 0 0 3.1528 -1.0808 -3.2597 N 0 0 0 0 0 0 2.0066 -0.2991 -3.2839 C 0 0 0 0 0 0 1.2626 0.2140 -2.2302 N 0 0 0 0 0 0 3.8989 -1.5719 -2.1558 C 0 0 0 0 0 0 3.9740 -0.8425 -0.9471 C 0 0 0 0 0 0 4.7183 -1.3404 0.1411 C 0 0 0 0 0 0 5.3962 -2.5682 0.0294 C 0 0 0 0 0 0 5.3341 -3.2979 -1.1717 C 0 0 0 0 0 0 4.5906 -2.8009 -2.2606 C 0 0 0 0 0 0 6.1090 -3.0448 1.0762 F 0 0 0 0 0 0 -1.8727 0.0206 2.0817 H 0 0 0 0 0 0 -2.4488 1.5639 2.9190 H 0 0 0 0 0 0 -1.1759 2.9191 1.3589 H 0 0 0 0 0 0 -0.2624 0.1908 0.2269 H 0 0 0 0 0 0 0.7045 1.6568 0.2385 H 0 0 0 0 0 0 2.7468 -0.9017 -6.4276 H 0 0 0 0 0 0 3.4729 0.1080 -0.8489 H 0 0 0 0 0 0 4.7754 -0.7811 1.0628 H 0 0 0 0 0 0 5.8588 -4.2377 -1.2564 H 0 0 0 0 0 0 4.5494 -3.3666 -3.1804 H 0 0 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC02717963 > -15.6215 > 0.000150775 > 1 > ZINC02717963-575 $$$$ ZINC02717963 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.6537 0.8946 2.0887 C 0 0 0 0 0 0 -0.9196 1.6640 1.2704 C 0 0 0 0 0 0 -0.1467 1.1501 0.0745 C 0 0 0 0 0 0 -0.8253 1.7840 -1.4857 S 0 0 0 0 0 0 0.2074 1.0046 -2.7140 C 0 0 0 0 0 0 -0.1707 1.2229 -3.9661 N 0 0 0 0 0 0 0.6993 0.4988 -6.8920 H 0 0 0 0 0 0 0.5382 0.6859 -4.9669 C 0 0 0 0 0 0 0.1444 0.9087 -6.2516 O 0 0 0 0 0 0 1.6667 -0.0935 -4.6653 C 0 0 0 0 0 0 2.6826 -0.8407 -5.3397 C 0 0 0 0 0 0 3.5145 -1.3945 -4.4918 N 0 0 0 0 0 0 3.0945 -1.0311 -3.2435 N 0 0 0 0 0 0 1.9506 -0.2318 -3.2878 C 0 0 0 0 0 0 1.2406 0.3043 -2.2634 N 0 0 0 0 0 0 3.8145 -1.4929 -2.1066 C 0 0 0 0 0 0 3.8959 -0.7137 -0.9284 C 0 0 0 0 0 0 4.6148 -1.1807 0.1898 C 0 0 0 0 0 0 5.2634 -2.4278 0.1414 C 0 0 0 0 0 0 5.1953 -3.2087 -1.0263 C 0 0 0 0 0 0 4.4765 -2.7437 -2.1454 C 0 0 0 0 0 0 5.9534 -2.8746 1.2159 F 0 0 0 0 0 0 -1.7353 -0.1718 1.9356 H 0 0 0 0 0 0 -2.1870 1.3235 2.9246 H 0 0 0 0 0 0 -0.8651 2.7285 1.4494 H 0 0 0 0 0 0 -0.1698 0.0598 0.0532 H 0 0 0 0 0 0 0.8969 1.4520 0.1668 H 0 0 0 0 0 0 2.8270 -0.9924 -6.3999 H 0 0 0 0 0 0 3.4135 0.2506 -0.8696 H 0 0 0 0 0 0 4.6723 -0.5827 1.0872 H 0 0 0 0 0 0 5.6965 -4.1645 -1.0609 H 0 0 0 0 0 0 4.4333 -3.3556 -3.0347 H 0 0 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 14 2 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC02717963 > -98.3998 > 0.00010646 > 1 > ZINC02717963-576 $$$$ ZINC02717963 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.3736 0.7526 2.2099 C 0 0 0 0 0 0 -0.8021 1.5643 1.3066 C 0 0 0 0 0 0 -0.1087 1.0946 0.0465 C 0 0 0 0 0 0 -0.9841 1.6534 -1.4436 S 0 0 0 0 0 0 0.0138 1.0269 -2.8405 C 0 0 0 0 0 0 -0.2746 1.2531 -4.0989 N 0 0 0 0 0 0 1.3024 0.0503 -1.4638 H 0 0 0 0 0 0 0.5352 0.7336 -5.1310 C 0 0 0 0 0 0 0.3305 0.8965 -6.3320 O 0 0 0 0 0 0 1.7183 -0.0709 -4.6925 C 0 0 0 0 0 0 2.7242 -0.7778 -5.3918 C 0 0 0 0 0 0 3.5441 -1.3608 -4.5092 N 0 0 0 0 0 0 3.0850 -1.0255 -3.2643 N 0 0 0 0 0 0 1.9495 -0.2476 -3.3881 C 0 0 0 0 0 0 1.1174 0.2797 -2.4246 N 0 0 0 0 0 0 3.7452 -1.4836 -2.0996 C 0 0 0 0 0 0 3.8740 -0.6429 -0.9709 C 0 0 0 0 0 0 4.5270 -1.1092 0.1876 C 0 0 0 0 0 0 5.0576 -2.4126 0.2229 C 0 0 0 0 0 0 4.9421 -3.2499 -0.9023 C 0 0 0 0 0 0 4.2910 -2.7859 -2.0626 C 0 0 0 0 0 0 5.6810 -2.8575 1.3378 F 0 0 0 0 0 0 -1.3718 -0.3211 2.0887 H 0 0 0 0 0 0 -1.8574 1.1546 3.0886 H 0 0 0 0 0 0 -0.8322 2.6338 1.4628 H 0 0 0 0 0 0 -0.0534 0.0053 0.0453 H 0 0 0 0 0 0 0.9080 1.4887 0.0447 H 0 0 0 0 0 0 2.8821 -0.8938 -6.4544 H 0 0 0 0 0 0 3.4989 0.3693 -0.9948 H 0 0 0 0 0 0 4.6341 -0.4682 1.0504 H 0 0 0 0 0 0 5.3572 -4.2466 -0.8739 H 0 0 0 0 0 0 4.2085 -3.4300 -2.9268 H 0 0 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 15 1 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 14 2 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC02717963 > -8.22004 > 5.34757e-05 > 1 > ZINC02717963-577 $$$$ ZINC02717963 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.6537 0.8946 2.0887 C 0 0 0 0 0 0 -0.9196 1.6640 1.2704 C 0 0 0 0 0 0 -0.1467 1.1501 0.0745 C 0 0 0 0 0 0 -0.8253 1.7840 -1.4857 S 0 0 0 0 0 0 0.2074 1.0046 -2.7140 C 0 0 0 0 0 0 -0.1707 1.2229 -3.9661 N 0 0 0 0 0 0 0.6993 0.4988 -6.8920 H 0 0 0 0 0 0 0.5382 0.6859 -4.9669 C 0 0 0 0 0 0 0.1444 0.9087 -6.2516 O 0 0 0 0 0 0 1.6667 -0.0935 -4.6653 C 0 0 0 0 0 0 2.6826 -0.8407 -5.3397 C 0 0 0 0 0 0 3.5145 -1.3945 -4.4918 N 0 0 0 0 0 0 3.0945 -1.0311 -3.2435 N 0 0 0 0 0 0 1.9506 -0.2318 -3.2878 C 0 0 0 0 0 0 1.2406 0.3043 -2.2634 N 0 0 0 0 0 0 3.8145 -1.4929 -2.1066 C 0 0 0 0 0 0 3.8959 -0.7137 -0.9284 C 0 0 0 0 0 0 4.6148 -1.1807 0.1898 C 0 0 0 0 0 0 5.2634 -2.4278 0.1414 C 0 0 0 0 0 0 5.1953 -3.2087 -1.0263 C 0 0 0 0 0 0 4.4765 -2.7437 -2.1454 C 0 0 0 0 0 0 5.9534 -2.8746 1.2159 F 0 0 0 0 0 0 -1.7353 -0.1718 1.9356 H 0 0 0 0 0 0 -2.1870 1.3235 2.9246 H 0 0 0 0 0 0 -0.8651 2.7285 1.4494 H 0 0 0 0 0 0 -0.1698 0.0598 0.0532 H 0 0 0 0 0 0 0.8969 1.4520 0.1668 H 0 0 0 0 0 0 2.8270 -0.9924 -6.3999 H 0 0 0 0 0 0 3.4135 0.2506 -0.8696 H 0 0 0 0 0 0 4.6723 -0.5827 1.0872 H 0 0 0 0 0 0 5.6965 -4.1645 -1.0609 H 0 0 0 0 0 0 4.4333 -3.3556 -3.0347 H 0 0 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 14 2 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC02717963 > -98.3998 > 0.00010646 > 1 > ZINC02717963-578 $$$$ ZINC02723860 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -8.1103 4.3312 0.0400 C 0 0 0 0 0 0 -8.1994 2.8117 0.0367 C 0 0 0 0 0 0 -9.4686 2.1876 0.0368 C 0 0 0 0 0 0 -9.5742 0.7854 0.0338 C 0 0 0 0 0 0 -8.4166 -0.0113 0.0307 C 0 0 0 0 0 0 -7.1549 0.6074 0.0305 C 0 0 0 0 0 0 -7.0151 2.0294 0.0335 C 0 0 0 0 0 0 -5.6978 2.4963 0.0330 N 0 0 0 0 0 0 -4.8490 1.4647 0.0297 C 0 0 0 0 0 0 -5.5671 -0.1544 0.0270 S 0 0 0 0 0 0 -3.4730 1.7754 0.0288 N 0 0 0 0 0 0 -2.4254 0.9397 0.0257 C 0 0 0 0 0 0 -2.4977 -0.2872 0.0230 O 0 0 0 0 0 0 -1.1081 1.6042 0.0256 C 0 0 0 0 0 0 0.1546 1.0691 0.0229 C 0 0 0 0 0 0 1.0681 2.1623 0.0242 C 0 0 0 0 0 0 0.2829 3.2809 0.0277 C 0 0 0 0 0 0 -1.0438 2.9711 0.0285 O 0 0 0 0 0 0 0.7633 4.6315 0.0301 N 0 3 0 0 0 0 1.9762 4.8183 0.0291 O 0 0 0 0 0 0 -0.0694 5.5315 0.0331 O 0 5 0 0 0 0 -10.9189 3.1262 0.0406 Cl 0 0 0 0 0 0 -8.6031 4.7400 -0.8424 H 0 0 0 0 0 0 -8.6010 4.7360 0.9253 H 0 0 0 0 0 0 -7.0809 4.6890 0.0395 H 0 0 0 0 0 0 -10.5533 0.3261 0.0340 H 0 0 0 0 0 0 -8.4894 -1.0893 0.0283 H 0 0 0 0 0 0 -3.2460 2.7572 0.0307 H 0 0 0 0 0 0 0.3795 0.0114 0.0203 H 0 0 0 0 0 0 2.1486 2.1416 0.0229 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC02723860 > 1.47336 > 8.15181e-05 > 1 > ZINC02723860-579 $$$$ ZINC02723875 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -8.0775 4.3171 0.0402 C 0 0 0 0 0 0 -8.1912 2.8036 0.0365 C 0 0 0 0 0 0 -9.4650 2.1976 0.0364 C 0 0 0 0 0 0 -9.5810 0.7962 0.0330 C 0 0 0 0 0 0 -8.4281 -0.0069 0.0295 C 0 0 0 0 0 0 -7.1574 0.5967 0.0296 C 0 0 0 0 0 0 -7.0129 2.0159 0.0330 C 0 0 0 0 0 0 -5.7000 2.4901 0.0327 N 0 0 0 0 0 0 -4.8508 1.4590 0.0291 C 0 0 0 0 0 0 -5.5650 -0.1619 0.0257 S 0 0 0 0 0 0 -3.4756 1.7728 0.0282 N 0 0 0 0 0 0 -2.4255 0.9401 0.0249 C 0 0 0 0 0 0 -2.4940 -0.2867 0.0218 O 0 0 0 0 0 0 -1.1103 1.6086 0.0250 C 0 0 0 0 0 0 0.1540 1.0776 0.0222 C 0 0 0 0 0 0 1.0641 2.1736 0.0239 C 0 0 0 0 0 0 0.2754 3.2897 0.0277 C 0 0 0 0 0 0 -1.0503 2.9758 0.0285 O 0 0 0 0 0 0 0.7513 4.6419 0.0306 N 0 3 0 0 0 0 1.9636 4.8328 0.0297 O 0 0 0 0 0 0 -0.0844 5.5391 0.0339 O 0 5 0 0 0 0 -8.5876 -1.7255 0.0253 Cl 0 0 0 0 0 0 -7.5309 4.6510 0.9230 H 0 0 0 0 0 0 -7.5330 4.6555 -0.8421 H 0 0 0 0 0 0 -9.0555 4.7986 0.0426 H 0 0 0 0 0 0 -10.3594 2.8047 0.0390 H 0 0 0 0 0 0 -10.5566 0.3301 0.0329 H 0 0 0 0 0 0 -3.2505 2.7550 0.0305 H 0 0 0 0 0 0 0.3821 0.0206 0.0192 H 0 0 0 0 0 0 2.1447 2.1563 0.0226 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC02723875 > -2.37026 > 8.14822e-05 > 1 > ZINC02723875-580 $$$$ ZINC02734359 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.0015 3.6889 -6.2922 C 0 0 0 0 0 0 -0.1525 3.4072 -4.9211 C 0 0 0 0 0 0 -1.0021 4.2073 -4.1197 C 0 0 0 0 0 0 -1.6781 5.2995 -4.7040 C 0 0 0 0 0 0 -1.5209 5.5790 -6.0744 C 0 0 0 0 0 0 -0.6837 4.7742 -6.8684 C 0 0 0 0 0 0 -0.4654 5.1742 -8.8366 Br 0 0 0 0 0 0 -2.5036 6.0754 -3.9619 F 0 0 0 0 0 0 -1.1665 3.9906 -2.7300 N 0 0 0 0 0 0 -1.0778 2.8487 -2.0345 C 0 0 0 0 0 0 -0.9277 1.7471 -2.5724 O 0 0 0 0 0 0 -1.2903 2.9549 -0.5021 C 0 0 1 0 0 0 -2.2113 3.5260 -0.3750 H 0 0 0 0 0 0 -1.5193 1.5739 0.1720 C 0 0 0 0 0 0 -0.2215 0.8283 0.4479 C 0 0 0 0 0 0 0.9843 1.4236 0.4596 C 0 0 0 0 0 0 1.1864 2.9088 0.2063 C 0 0 0 0 0 0 -0.1463 3.6975 0.2565 C 0 0 1 0 0 0 -0.4465 3.7585 1.3021 H 0 0 0 0 0 0 0.0393 5.1685 -0.1658 C 0 0 0 0 0 0 -0.9392 5.7384 -0.7019 O 0 0 0 0 0 0 0.6504 3.0756 -6.8991 H 0 0 0 0 0 0 0.3949 2.5829 -4.4880 H 0 0 0 0 0 0 -2.0465 6.4132 -6.5119 H 0 0 0 0 0 0 -1.2840 4.8250 -2.1339 H 0 0 0 0 0 0 -2.1619 0.9482 -0.4485 H 0 0 0 0 0 0 -2.0436 1.7060 1.1181 H 0 0 0 0 0 0 -0.3014 -0.2297 0.6462 H 0 0 0 0 0 0 1.8741 0.8403 0.6430 H 0 0 0 0 0 0 1.8741 3.3090 0.9523 H 0 0 0 0 0 0 1.6701 3.0393 -0.7627 H 0 0 0 0 0 0 1.1521 5.6976 0.0323 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC02734359 > 12_S_10_18_14_13 > 18_R_20_12_17_19 > -31.8974 > 0.000108786 > 1 > 12_S_10_18_14_13 > 18_R_20_12_17_19 > 12_S_10_18_14_13 > 18_R_20_12_17_19 > ZINC02734359-581 $$$$ ZINC02734360 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.4076 -2.3514 -0.9402 C 0 0 0 0 0 0 0.7100 -0.9760 -0.9446 C 0 0 0 0 0 0 0.2546 -0.1424 0.1051 C 0 0 0 0 0 0 -0.4887 -0.7064 1.1638 C 0 0 0 0 0 0 -0.7883 -2.0816 1.1655 C 0 0 0 0 0 0 -0.3426 -2.9032 0.1144 C 0 0 0 0 0 0 -0.7803 -4.8755 0.1165 Br 0 0 0 0 0 0 -0.9437 0.0706 2.1757 F 0 0 0 0 0 0 0.5571 1.2397 0.1720 N 0 0 0 0 0 0 0.7998 2.1059 -0.8212 C 0 0 0 0 0 0 0.6983 1.8021 -2.0138 O 0 0 0 0 0 0 1.1022 3.5702 -0.4130 C 0 0 2 0 0 0 0.3478 3.8377 0.3287 H 0 0 0 0 0 0 0.9161 4.5313 -1.6202 C 0 0 0 0 0 0 1.3771 5.9487 -1.3382 C 0 0 0 0 0 0 2.1645 6.2758 -0.3021 C 0 0 0 0 0 0 2.6722 5.2669 0.7102 C 0 0 0 0 0 0 2.4959 3.7978 0.2543 C 0 0 1 0 0 0 3.2631 3.5657 -0.4852 H 0 0 0 0 0 0 2.7595 2.9005 1.4749 C 0 0 0 0 0 0 1.7698 2.5621 2.1654 O 0 0 0 0 0 0 0.7576 -2.9828 -1.7429 H 0 0 0 0 0 0 1.3050 -0.5713 -1.7500 H 0 0 0 0 0 0 -1.3618 -2.5012 1.9770 H 0 0 0 0 0 0 0.7389 1.6323 1.1083 H 0 0 0 0 0 0 1.4780 4.1775 -2.4857 H 0 0 0 0 0 0 -0.1341 4.5510 -1.9123 H 0 0 0 0 0 0 1.0587 6.7104 -2.0338 H 0 0 0 0 0 0 2.4553 7.3039 -0.1462 H 0 0 0 0 0 0 3.7285 5.4550 0.9060 H 0 0 0 0 0 0 2.1468 5.4385 1.6514 H 0 0 0 0 0 0 3.9419 2.5716 1.6953 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC02734360 > 12_R_10_18_14_13 > 18_R_20_12_17_19 > -31.5464 > 0.000126384 > 1 > 12_R_10_18_14_13 > 18_R_20_12_17_19 > 12_R_10_18_14_13 > 18_R_20_12_17_19 > ZINC02734360-582 $$$$ ZINC02734361 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.9954 1.7274 -0.7449 C 0 0 0 0 0 0 2.1910 0.3412 -0.8976 C 0 0 0 0 0 0 1.6129 -0.5662 0.0226 C 0 0 0 0 0 0 0.8551 -0.0670 1.1033 C 0 0 0 0 0 0 0.6625 1.3191 1.2535 C 0 0 0 0 0 0 1.2302 2.2156 0.3300 C 0 0 0 0 0 0 0.9459 4.2042 0.5446 Br 0 0 0 0 0 0 0.2840 -0.9139 1.9928 F 0 0 0 0 0 0 1.8039 -1.9671 -0.0602 N 0 0 0 0 0 0 2.0364 -2.7314 -1.1361 C 0 0 0 0 0 0 2.0278 -2.2859 -2.2878 O 0 0 0 0 0 0 2.2013 -4.2528 -0.8901 C 0 0 1 0 0 0 1.3868 -4.5396 -0.2228 H 0 0 0 0 0 0 2.0120 -5.0508 -2.2103 C 0 0 0 0 0 0 2.3457 -6.5245 -2.0762 C 0 0 0 0 0 0 3.0443 -7.0321 -1.0492 C 0 0 0 0 0 0 3.5685 -6.1911 0.0989 C 0 0 0 0 0 0 3.5323 -4.6701 -0.1877 C 0 0 2 0 0 0 4.3566 -4.4196 -0.8563 H 0 0 0 0 0 0 3.7930 -3.9431 1.1420 C 0 0 0 0 0 0 2.7941 -3.6047 1.8189 O 0 0 0 0 0 0 2.4389 2.4151 -1.4492 H 0 0 0 0 0 0 2.7987 -0.0169 -1.7154 H 0 0 0 0 0 0 0.0770 1.6895 2.0802 H 0 0 0 0 0 0 1.9005 -2.4779 0.8307 H 0 0 0 0 0 0 0.9821 -4.9497 -2.5533 H 0 0 0 0 0 0 2.6486 -4.6484 -2.9995 H 0 0 0 0 0 0 2.0104 -7.1727 -2.8718 H 0 0 0 0 0 0 3.2457 -8.0919 -1.0023 H 0 0 0 0 0 0 4.5941 -6.4875 0.3221 H 0 0 0 0 0 0 2.9780 -6.4249 0.9865 H 0 0 0 0 0 0 4.9825 -3.7409 1.4570 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC02734361 > 12_S_10_18_14_13 > 18_S_20_12_17_19 > -31.5464 > 0.000106791 > 1 > 12_S_10_18_14_13 > 18_S_20_12_17_19 > 12_S_10_18_14_13 > 18_S_20_12_17_19 > ZINC02734361-583 $$$$ ZINC02734362 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.4736 4.2989 0.0710 C 0 0 0 0 0 0 -1.2970 3.5458 0.2481 C 0 0 0 0 0 0 -0.7837 2.7645 -0.8150 C 0 0 0 0 0 0 -1.4520 2.7620 -2.0578 C 0 0 0 0 0 0 -2.6272 3.5169 -2.2317 C 0 0 0 0 0 0 -3.1387 4.2832 -1.1687 C 0 0 0 0 0 0 -4.8294 5.3603 -1.4197 Br 0 0 0 0 0 0 -0.9872 2.0164 -3.0884 F 0 0 0 0 0 0 0.4136 2.0165 -0.7031 N 0 0 0 0 0 0 0.9617 1.4528 0.3820 C 0 0 0 0 0 0 0.3994 1.4305 1.4814 O 0 0 0 0 0 0 2.3084 0.7135 0.1707 C 0 0 2 0 0 0 2.1481 0.0557 -0.6849 H 0 0 0 0 0 0 2.6929 -0.1941 1.3717 C 0 0 0 0 0 0 3.3451 0.5769 2.5104 C 0 0 0 0 0 0 3.8678 1.8074 2.3651 C 0 0 0 0 0 0 3.8731 2.5637 1.0464 C 0 0 0 0 0 0 3.5134 1.6510 -0.1528 C 0 0 2 0 0 0 4.3737 1.0088 -0.3396 H 0 0 0 0 0 0 3.3551 2.4534 -1.4597 C 0 0 0 0 0 0 2.5616 2.0011 -2.3171 O 0 0 0 0 0 0 -2.8612 4.8929 0.8849 H 0 0 0 0 0 0 -0.7860 3.5828 1.1990 H 0 0 0 0 0 0 -3.1329 3.5037 -3.1843 H 0 0 0 0 0 0 1.0121 1.9573 -1.5418 H 0 0 0 0 0 0 1.8136 -0.7138 1.7542 H 0 0 0 0 0 0 3.3863 -0.9681 1.0438 H 0 0 0 0 0 0 3.3816 0.0866 3.4712 H 0 0 0 0 0 0 4.3017 2.3148 3.2135 H 0 0 0 0 0 0 4.8598 3.0004 0.8880 H 0 0 0 0 0 0 3.1726 3.3971 1.1143 H 0 0 0 0 0 0 4.0081 3.5103 -1.5794 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC02734362 > 12_R_10_18_14_13 > 18_S_20_12_17_19 > -31.8974 > 0.000133747 > 1 > 12_R_10_18_14_13 > 18_S_20_12_17_19 > 12_R_10_18_14_13 > 18_S_20_12_17_19 > ZINC02734362-584 $$$$ ZINC02736549 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -2.3975 -1.9492 -0.3031 C 0 0 0 0 0 0 -1.1153 -1.2779 -0.1878 N 0 0 0 0 0 0 -0.3812 -0.5791 -1.1356 C 0 0 0 0 0 0 0.7643 -0.1600 -0.5158 C 0 0 0 0 0 0 0.6549 -0.6244 0.8213 C 0 0 0 0 0 0 -0.4768 -1.2915 1.0112 N 0 0 0 0 0 0 2.3195 0.8931 -1.2728 Br 0 0 0 0 0 0 -0.7565 -0.3798 -2.5626 C 0 0 0 0 0 0 -1.6519 -1.0566 -3.0669 O 0 0 0 0 0 0 -0.1121 0.6005 -3.2150 N 0 0 0 0 0 0 -0.2618 1.0220 -4.5537 C 0 0 0 0 0 0 0.5192 2.0304 -4.9532 N 0 0 0 0 0 0 0.2544 2.3243 -6.2890 C 0 0 0 0 0 0 0.8748 3.3233 -7.0689 C 0 0 0 0 0 0 0.5191 3.5263 -8.4171 C 0 0 0 0 0 0 -0.4736 2.7247 -9.0122 C 0 0 0 0 0 0 -1.1110 1.7196 -8.2602 C 0 0 0 0 0 0 -0.7483 1.5249 -6.9145 C 0 0 0 0 0 0 -1.3780 0.3537 -5.7597 S 0 0 0 0 0 0 -3.1447 -1.2564 -0.6908 H 0 0 0 0 0 0 -2.3090 -2.7949 -0.9856 H 0 0 0 0 0 0 -2.7292 -2.3150 0.6696 H 0 0 0 0 0 0 1.3464 -0.5049 1.6428 H 0 0 0 0 0 0 0.6058 1.0834 -2.6939 H 0 0 0 0 0 0 1.6357 3.9370 -6.6121 H 0 0 0 0 0 0 1.0089 4.2980 -8.9947 H 0 0 0 0 0 0 -0.7453 2.8821 -10.0479 H 0 0 0 0 0 0 -1.8740 1.0981 -8.7062 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 M END > ZINC02736549 > 4.70819 > 8.47727e-05 > 1 > ZINC02736549-585 $$$$ ZINC02740535 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.5916 6.2721 -3.1482 C 0 0 0 0 0 0 2.5337 5.4214 -2.7737 C 0 0 0 0 0 0 1.8722 5.6063 -1.5354 C 0 0 0 0 0 0 2.2727 6.6639 -0.6907 C 0 0 0 0 0 0 3.3296 7.5131 -1.0684 C 0 0 0 0 0 0 3.9900 7.3169 -2.2947 C 0 0 0 0 0 0 5.5073 8.5364 -2.8348 Br 0 0 0 0 0 0 1.6580 6.8670 0.4970 F 0 0 0 0 0 0 0.7852 4.7956 -1.1226 N 0 0 0 0 0 0 0.5498 3.5048 -1.4043 C 0 0 0 0 0 0 1.2781 2.8004 -2.1083 O 0 0 0 0 0 0 -0.7384 2.9440 -0.7976 C 0 0 1 0 0 0 -1.5538 3.5333 -1.2236 H 0 0 0 0 0 0 -1.0423 1.4346 -1.0316 C 0 0 1 0 0 0 -0.7485 1.0189 -1.9958 H 0 0 0 0 0 0 -0.3736 0.7963 0.1954 C 0 0 0 0 0 0 -1.1923 1.6244 1.1987 C 0 0 1 0 0 0 -1.0411 1.3778 2.2495 H 0 0 0 0 0 0 -0.7160 3.0381 0.7645 C 0 0 2 0 0 0 0.2971 3.1887 1.1406 H 0 0 0 0 0 0 -1.5315 4.2393 1.2555 C 0 0 0 0 0 0 -1.2997 5.3147 0.6546 O 0 0 0 0 0 0 -2.5876 1.3553 0.6699 C 0 0 0 0 0 0 -2.4957 1.2252 -0.6552 C 0 0 0 0 0 0 4.0951 6.1243 -4.0918 H 0 0 0 0 0 0 2.2325 4.6327 -3.4471 H 0 0 0 0 0 0 3.6295 8.3143 -0.4112 H 0 0 0 0 0 0 0.1257 5.1951 -0.4364 H 0 0 0 0 0 0 -0.5609 -0.2761 0.2744 H 0 0 0 0 0 0 0.7032 0.9687 0.2495 H 0 0 0 0 0 0 -3.4775 1.3536 1.2823 H 0 0 0 0 0 0 -3.3018 1.0883 -1.3596 H 0 0 0 0 0 0 -2.3165 4.0863 2.2145 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 23 24 2 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC02740535 > 12_S_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_S_21_12_17_20 > 23.2199 > 0.000100188 > 1 > 12_S_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_S_21_12_17_20 > 12_S_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_S_21_12_17_20 > ZINC02740535-586 $$$$ ZINC02747717 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.4133 0.9614 -2.4611 C 0 0 0 0 0 0 -2.9876 0.5035 -1.1458 C 0 0 0 0 0 0 -4.1479 -0.2288 -1.0800 C 0 0 0 0 0 0 -4.6089 -0.5551 0.5620 S 0 0 0 0 0 0 -3.2201 0.3002 1.1962 C 0 0 0 0 0 0 -2.4317 0.7701 0.1602 C 0 0 0 0 0 0 -1.1524 1.5115 0.4240 C 0 0 0 0 0 0 -0.9789 2.2275 1.4061 O 0 0 0 0 0 0 -0.1538 1.2605 -0.4128 N 0 0 0 0 0 0 -2.9802 0.4837 2.5241 N 0 0 0 0 0 0 -3.5176 -0.1254 3.5934 C 0 0 0 0 0 0 -4.4009 -0.9792 3.5557 O 0 0 0 0 0 0 -2.9989 0.3595 4.9148 C 0 0 0 0 0 0 -1.6582 0.7887 5.0646 C 0 0 0 0 0 0 -1.1876 1.2184 6.3194 C 0 0 0 0 0 0 -2.0454 1.2181 7.4343 C 0 0 0 0 0 0 -3.3751 0.7801 7.2964 C 0 0 0 0 0 0 -3.8481 0.3485 6.0436 C 0 0 0 0 0 0 -4.1993 0.7732 8.3699 F 0 0 0 0 0 0 0.0951 1.6290 6.4526 F 0 0 0 0 0 0 -5.0001 -0.7216 -2.2043 C 0 0 0 0 0 0 -1.6574 0.2674 -2.8278 H 0 0 0 0 0 0 -3.1798 1.0403 -3.2322 H 0 0 0 0 0 0 -1.9605 1.9501 -2.3829 H 0 0 0 0 0 0 -0.2924 0.6084 -1.1664 H 0 0 0 0 0 0 0.7348 1.7028 -0.2421 H 0 0 0 0 0 0 -2.2745 1.1789 2.7301 H 0 0 0 0 0 0 -0.9725 0.7867 4.2292 H 0 0 0 0 0 0 -1.6827 1.5478 8.3959 H 0 0 0 0 0 0 -4.8699 0.0067 5.9504 H 0 0 0 0 0 0 -4.4014 -1.2484 -2.9473 H 0 0 0 0 0 0 -5.7644 -1.4119 -1.8456 H 0 0 0 0 0 0 -5.5071 0.1074 -2.6984 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M END > ZINC02747717 > -23.6266 > 0.000118039 > 1 > ZINC02747717-587 $$$$ ZINC02762582 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.1473 -0.4145 10.8441 C 0 0 0 0 0 0 3.3943 -0.9434 9.5204 N 0 0 0 0 0 0 4.1948 -2.0081 9.1536 C 0 0 0 0 0 0 4.0749 -2.1095 7.8009 C 0 0 0 0 0 0 3.2207 -1.0454 7.3965 C 0 0 0 0 0 0 2.7882 -0.3605 8.4570 N 0 0 0 0 0 0 2.9067 -0.7441 5.9606 C 0 0 0 0 0 0 3.6680 -1.0560 5.0472 O 0 0 0 0 0 0 1.7444 -0.0890 5.8235 N 0 0 0 0 0 0 1.0841 0.3638 4.6509 C 0 0 0 0 0 0 0.0510 1.3091 4.8122 C 0 0 0 0 0 0 -0.6560 1.7913 3.6947 C 0 0 0 0 0 0 -0.3549 1.3380 2.3952 C 0 0 0 0 0 0 0.6765 0.3798 2.2347 C 0 0 0 0 0 0 1.3860 -0.1045 3.3506 C 0 0 0 0 0 0 -1.1025 1.8694 1.3647 O 0 0 0 0 0 0 -0.8889 1.4978 0.0731 C 0 0 0 0 0 0 -1.1139 0.1733 -0.1158 F 0 0 0 0 0 0 0.3652 1.8073 -0.3416 F 0 0 0 0 0 0 -1.7480 2.1635 -0.7359 F 0 0 0 0 0 0 4.7041 -3.1355 6.9667 N 0 3 0 0 0 0 5.8673 -3.4236 7.2251 O 0 0 0 0 0 0 4.0094 -3.7120 6.1384 O 0 5 0 0 0 0 3.4403 0.6352 10.8817 H 0 0 0 0 0 0 2.0863 -0.4974 11.0818 H 0 0 0 0 0 0 3.7219 -0.9694 11.5861 H 0 0 0 0 0 0 4.7542 -2.6024 9.8609 H 0 0 0 0 0 0 1.3343 0.1528 6.7150 H 0 0 0 0 0 0 -0.2068 1.6795 5.7937 H 0 0 0 0 0 0 -1.4414 2.5198 3.8348 H 0 0 0 0 0 0 0.9460 -0.0062 1.2633 H 0 0 0 0 0 0 2.1556 -0.8429 3.1803 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC02762582 > -4.33936 > 9.90891e-05 > 1 > ZINC02762582-588 $$$$ ZINC02763233 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -9.8876 2.6431 -0.1754 C 0 0 0 0 0 0 -8.5161 2.9918 -0.2408 O 0 0 0 0 0 0 -7.5863 2.0416 -0.0299 C 0 0 0 0 0 0 -7.8653 0.8675 0.2165 O 0 0 0 0 0 0 -6.1905 2.5589 -0.1281 C 0 0 0 0 0 0 -5.9170 3.9098 -0.4503 C 0 0 0 0 0 0 -4.5883 4.3637 -0.5445 C 0 0 0 0 0 0 -3.5215 3.4765 -0.3140 C 0 0 0 0 0 0 -3.7716 2.1296 0.0202 C 0 0 0 0 0 0 -5.1104 1.6762 0.1033 C 0 0 0 0 0 0 -2.6419 1.2943 0.2262 N 0 0 0 0 0 0 -2.5417 0.0861 0.8008 C 0 0 0 0 0 0 -3.4749 -0.5529 1.2823 O 0 0 0 0 0 0 -1.1188 -0.4107 0.8044 C 0 0 0 0 0 0 -0.7209 -1.6963 1.2898 C 0 0 0 0 0 0 0.6305 -1.7584 1.1213 C 0 0 0 0 0 0 0.9912 -0.5536 0.5599 N 0 0 0 0 0 0 -0.0599 0.2745 0.3610 N 0 0 0 0 0 0 1.9366 -0.2889 0.3114 H 0 0 0 0 0 0 -1.9100 -3.2756 2.1216 I 0 0 0 0 0 0 -10.1314 1.8845 -0.9204 H 0 0 0 0 0 0 -10.1431 2.2557 0.8118 H 0 0 0 0 0 0 -10.5044 3.5207 -0.3676 H 0 0 0 0 0 0 -6.7199 4.6098 -0.6326 H 0 0 0 0 0 0 -4.3874 5.3954 -0.7945 H 0 0 0 0 0 0 -2.5082 3.8434 -0.3907 H 0 0 0 0 0 0 -5.3316 0.6449 0.3387 H 0 0 0 0 0 0 -1.7353 1.6472 -0.0494 H 0 0 0 0 0 0 1.3422 -2.5393 1.3479 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 2 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 29 1 0 0 0 16 17 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 M END > ZINC02763233 > 25.4099 > 0.000103368 > 1 > ZINC02763233-589 $$$$ ZINC02763556 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.5068 1.9919 0.1793 C 0 0 0 0 0 0 -0.1489 1.3768 0.1024 C 0 0 0 0 0 0 1.0924 1.9170 0.2651 C 0 0 0 0 0 0 2.0192 0.8489 0.0757 C 0 0 0 0 0 0 1.3741 -0.2867 -0.1896 N 0 0 0 0 0 0 0.0596 0.0370 -0.1726 N 0 0 0 0 0 0 -0.9231 -0.9967 -0.4296 C 0 0 0 0 0 0 3.5126 1.0039 0.1668 C 0 0 0 0 0 0 4.0594 2.0755 0.4147 O 0 0 0 0 0 0 4.1537 -0.1527 -0.0525 N 0 0 0 0 0 0 5.5395 -0.4625 -0.0638 C 0 0 0 0 0 0 6.5785 0.4717 0.1743 C 0 0 0 0 0 0 7.9351 0.0686 0.1422 C 0 0 0 0 0 0 8.2400 -1.2854 -0.1320 C 0 0 0 0 0 0 7.2115 -2.2172 -0.3692 C 0 0 0 0 0 0 5.8681 -1.8051 -0.3347 C 0 0 0 0 0 0 4.8818 -2.7046 -0.5634 F 0 0 0 0 0 0 9.0173 1.0440 0.3907 N 0 3 0 0 0 0 8.7104 2.2076 0.6247 O 0 0 0 0 0 0 10.1755 0.6411 0.3509 O 0 5 0 0 0 0 1.4610 3.8614 0.6905 Br 0 0 0 0 0 0 -2.1027 1.5195 0.9599 H 0 0 0 0 0 0 -1.4405 3.0560 0.4068 H 0 0 0 0 0 0 -2.0351 1.8847 -0.7679 H 0 0 0 0 0 0 -1.5150 -0.7311 -1.3055 H 0 0 0 0 0 0 -0.4343 -1.9546 -0.6129 H 0 0 0 0 0 0 -1.5830 -1.0984 0.4320 H 0 0 0 0 0 0 3.5196 -0.9212 -0.2398 H 0 0 0 0 0 0 6.3611 1.5078 0.3848 H 0 0 0 0 0 0 9.2695 -1.6136 -0.1611 H 0 0 0 0 0 0 7.4493 -3.2500 -0.5782 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC02763556 > 11.9257 > 8.04443e-05 > 1 > ZINC02763556-590 $$$$ ZINC02763620 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 8.6345 7.1203 0.1854 C 0 0 0 0 0 0 7.4281 7.9536 -0.2157 C 0 0 0 0 0 0 7.5482 9.2498 -0.5609 C 0 0 0 0 0 0 6.3880 10.0807 -0.9554 C 0 0 0 0 0 0 6.5103 11.2630 -1.2651 O 0 0 0 0 0 0 5.1717 9.4554 -0.9536 O 0 0 0 0 0 0 5.0039 8.1310 -0.6095 C 0 0 0 0 0 0 6.0984 7.3241 -0.2268 C 0 0 0 0 0 0 5.8777 5.9752 0.1267 C 0 0 0 0 0 0 4.5781 5.4354 0.0947 C 0 0 0 0 0 0 3.4805 6.2293 -0.2982 C 0 0 0 0 0 0 3.7045 7.5852 -0.6413 C 0 0 0 0 0 0 2.1981 5.6128 -0.2914 N 0 0 0 0 0 0 1.0561 6.0079 -0.8836 C 0 0 0 0 0 0 0.9296 7.0237 -1.5616 O 0 0 0 0 0 0 -0.1021 5.0820 -0.6623 C 0 0 0 0 0 0 0.0579 3.6925 -0.8722 C 0 0 0 0 0 0 -1.0266 2.8149 -0.6927 C 0 0 0 0 0 0 -2.2829 3.3152 -0.3064 C 0 0 0 0 0 0 -2.4535 4.6977 -0.1020 C 0 0 0 0 0 0 -1.3708 5.5813 -0.2801 C 0 0 0 0 0 0 -1.5642 6.9015 -0.0515 F 0 0 0 0 0 0 -0.8581 1.4881 -0.8923 F 0 0 0 0 0 0 8.5200 6.7450 1.2029 H 0 0 0 0 0 0 8.7554 6.2719 -0.4890 H 0 0 0 0 0 0 9.5529 7.7072 0.1492 H 0 0 0 0 0 0 8.5135 9.7332 -0.5607 H 0 0 0 0 0 0 6.6983 5.3406 0.4258 H 0 0 0 0 0 0 4.4378 4.4000 0.3700 H 0 0 0 0 0 0 2.8928 8.2376 -0.9267 H 0 0 0 0 0 0 2.1327 4.7379 0.2020 H 0 0 0 0 0 0 1.0071 3.2884 -1.1921 H 0 0 0 0 0 0 -3.1129 2.6377 -0.1708 H 0 0 0 0 0 0 -3.4160 5.0878 0.1945 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 M END > ZINC02763620 > 11.4354 > 8.09384e-05 > 1 > ZINC02763620-591 $$$$ ZINC02763793 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.8492 -2.0586 1.1447 C 0 0 0 0 0 0 -1.3693 -1.3463 -0.1103 C 0 0 0 0 0 0 -2.4915 -0.4733 0.1975 N 0 0 0 0 0 0 -2.5525 0.8980 0.4119 C 0 0 0 0 0 0 -3.8629 1.2097 0.6293 C 0 0 0 0 0 0 -4.5567 -0.0251 0.5499 C 0 0 0 0 0 0 -3.7249 -1.0314 0.2994 N 0 0 0 0 0 0 -4.6831 3.0131 1.0383 Br 0 0 0 0 0 0 -1.4241 1.8607 0.4077 C 0 0 0 0 0 0 -1.5706 3.0028 -0.0197 O 0 0 0 0 0 0 -0.2764 1.4101 0.9403 N 0 0 0 0 0 0 0.9859 2.0511 1.0508 C 0 0 0 0 0 0 1.1878 3.4518 0.9832 C 0 0 0 0 0 0 2.4852 4.0018 1.1172 C 0 0 0 0 0 0 3.5794 3.1294 1.3269 C 0 0 0 0 0 0 3.3813 1.7375 1.4083 C 0 0 0 0 0 0 2.0879 1.2038 1.2743 C 0 0 0 0 0 0 1.8947 -0.1343 1.3570 F 0 0 0 0 0 0 2.6953 5.4629 1.0445 N 0 3 0 0 0 0 1.7153 6.1850 0.9009 O 0 0 0 0 0 0 3.8440 5.8840 1.1355 O 0 5 0 0 0 0 -0.0064 -2.7062 0.9019 H 0 0 0 0 0 0 -0.5195 -1.3550 1.9083 H 0 0 0 0 0 0 -1.6281 -2.6830 1.5849 H 0 0 0 0 0 0 -1.6996 -2.0857 -0.8422 H 0 0 0 0 0 0 -0.5782 -0.7763 -0.5976 H 0 0 0 0 0 0 -5.6119 -0.2222 0.6729 H 0 0 0 0 0 0 -0.2815 0.4424 1.2280 H 0 0 0 0 0 0 0.3578 4.1273 0.8365 H 0 0 0 0 0 0 4.5781 3.5296 1.4321 H 0 0 0 0 0 0 4.2198 1.0770 1.5746 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 2 26 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC02763793 > 21.6211 > 6.64726e-05 > 1 > ZINC02763793-592 $$$$ ZINC02763877 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 5.1069 1.4089 0.9993 C 0 0 0 0 0 0 4.6717 2.1571 -0.2672 C 0 0 0 0 0 0 3.2788 2.5544 -0.2039 N 0 0 0 0 0 0 2.7538 3.8288 -0.1058 C 0 0 0 0 0 0 1.4020 3.6690 -0.0664 C 0 0 0 0 0 0 1.1632 2.2720 -0.1946 C 0 0 0 0 0 0 2.3146 1.6007 -0.2500 N 0 0 0 0 0 0 -0.2110 1.6781 -0.2914 C 0 0 0 0 0 0 -1.1707 2.3170 -0.7169 O 0 0 0 0 0 0 -0.2379 0.3974 0.1055 N 0 0 0 0 0 0 -1.3270 -0.5127 0.1788 C 0 0 0 0 0 0 -1.0160 -1.8840 0.3072 C 0 0 0 0 0 0 -2.0419 -2.8448 0.3989 C 0 0 0 0 0 0 -3.3899 -2.4406 0.3702 C 0 0 0 0 0 0 -3.7111 -1.0759 0.2535 C 0 0 0 0 0 0 -2.6869 -0.1139 0.1609 C 0 0 0 0 0 0 -5.6460 -0.4998 0.2262 Br 0 0 0 0 0 0 0.4233 4.7463 0.0947 N 0 3 0 0 0 0 0.6242 5.7768 -0.5381 O 0 0 0 0 0 0 -0.4693 4.5959 0.9202 O 0 5 0 0 0 0 4.5265 0.4957 1.1354 H 0 0 0 0 0 0 6.1585 1.1277 0.9433 H 0 0 0 0 0 0 4.9720 2.0259 1.8879 H 0 0 0 0 0 0 4.8129 1.5282 -1.1474 H 0 0 0 0 0 0 5.2867 3.0463 -0.4110 H 0 0 0 0 0 0 3.3632 4.7187 -0.0522 H 0 0 0 0 0 0 0.6851 0.0449 0.3193 H 0 0 0 0 0 0 0.0132 -2.2134 0.3305 H 0 0 0 0 0 0 -1.7956 -3.8926 0.4915 H 0 0 0 0 0 0 -4.1811 -3.1727 0.4408 H 0 0 0 0 0 0 -2.9750 0.9238 0.0842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 18 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC02763877 > -0.190332 > 9.09124e-05 > 1 > ZINC02763877-593 $$$$ ZINC02776671 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.2163 4.0282 1.3320 C 0 0 0 0 0 0 -0.5915 3.0746 0.4367 N 0 0 0 0 0 0 0.5445 3.2188 -0.3395 C 0 0 0 0 0 0 0.7203 2.0365 -1.0048 C 0 0 0 0 0 0 -0.3662 1.2276 -0.5724 C 0 0 0 0 0 0 -1.1468 1.8547 0.2901 N 0 0 0 0 0 0 1.3580 4.4722 -0.3650 C 0 0 0 0 0 0 2.0576 4.6004 -1.6423 N 0 0 2 0 0 0 2.5956 6.1398 -2.1630 S 0 0 0 0 0 0 2.9993 5.9650 -3.5648 O 0 0 0 0 0 0 1.5502 7.1108 -1.8152 O 0 0 0 0 0 0 4.0701 6.4355 -1.1685 C 0 0 0 0 0 0 5.3082 6.1431 -1.7778 C 0 0 0 0 0 0 6.5103 6.3516 -1.0800 C 0 0 0 0 0 0 6.4826 6.8545 0.2333 C 0 0 0 0 0 0 5.2500 7.1455 0.8485 C 0 0 0 0 0 0 4.0370 6.9392 0.1591 C 0 0 0 0 0 0 2.5722 7.2994 1.0035 Cl 0 0 0 0 0 0 8.0184 5.9899 -1.8316 Cl 0 0 0 0 0 0 -1.6578 4.8393 0.7528 H 0 0 0 0 0 0 -2.0015 3.5454 1.9157 H 0 0 0 0 0 0 -0.4731 4.4364 2.0167 H 0 0 0 0 0 0 1.5104 1.7798 -1.6940 H 0 0 0 0 0 0 -0.6077 0.2124 -0.8535 H 0 0 0 0 0 0 0.7057 5.3349 -0.2221 H 0 0 0 0 0 0 2.0799 4.4705 0.4513 H 0 0 0 0 0 0 1.5616 4.1247 -2.3943 H 0 0 0 0 0 0 5.3362 5.7581 -2.7867 H 0 0 0 0 0 0 7.4080 7.0151 0.7681 H 0 0 0 0 0 0 5.2331 7.5286 1.8587 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 M END > ZINC02776671 > -30.1147 > 0.000136973 > 1 > 8_R_9_7_27 > 8_R_9_7_27 > ZINC02776671-594 $$$$ ZINC02781675 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.1470 1.7281 0.1646 C 0 0 0 0 0 0 -0.0803 1.0422 0.1544 C 0 0 0 0 0 0 -1.2889 1.7602 0.0748 C 0 0 0 0 0 0 -1.2896 3.1756 0.0120 C 0 0 0 0 0 0 -0.0451 3.8551 0.0067 C 0 0 0 0 0 0 1.1634 3.1323 0.0889 C 0 0 0 0 0 0 0.0034 5.3738 -0.0629 C 0 0 0 0 0 0 -1.2295 6.0083 -0.7324 C 0 0 0 0 0 0 -2.5112 5.2557 -0.4390 C 0 0 0 0 0 0 -2.5471 3.9530 -0.0964 C 0 0 0 0 0 0 -3.7148 3.2719 0.2167 N 0 0 0 0 0 0 -4.9708 3.8772 0.2517 N 0 0 0 0 0 0 -6.0119 3.2936 0.8497 C 0 0 0 0 0 0 -5.9433 2.1943 1.4040 O 0 0 0 0 0 0 -7.2851 4.0930 0.7876 C 0 0 0 0 0 0 -8.4879 3.6033 1.3778 C 0 0 0 0 0 0 -9.4173 4.5767 1.1294 C 0 0 0 0 0 0 -8.7551 5.5629 0.4310 N 0 0 0 0 0 0 -9.1889 6.4185 0.1058 H 0 0 0 0 0 0 -7.4522 5.2832 0.2141 N 0 0 0 0 0 0 -10.8712 4.6879 1.4764 C 0 0 0 0 0 0 -11.1031 5.7641 2.2270 F 0 0 0 0 0 0 -11.6179 4.8010 0.3786 F 0 0 0 0 0 0 -11.2999 3.6218 2.1512 F 0 0 0 0 0 0 2.0749 1.1780 0.2256 H 0 0 0 0 0 0 -0.0958 -0.0369 0.2024 H 0 0 0 0 0 0 -2.2114 1.2010 0.0487 H 0 0 0 0 0 0 2.1092 3.6542 0.0949 H 0 0 0 0 0 0 0.0762 5.7343 0.9638 H 0 0 0 0 0 0 0.9117 5.7001 -0.5708 H 0 0 0 0 0 0 -1.1024 6.0050 -1.8154 H 0 0 0 0 0 0 -1.3270 7.0508 -0.4286 H 0 0 0 0 0 0 -3.4182 5.8329 -0.5337 H 0 0 0 0 0 0 -3.6658 2.3605 0.6582 H 0 0 0 0 0 0 -5.0805 4.7735 -0.2008 H 0 0 0 0 0 0 -8.6360 2.6717 1.9047 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 36 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 M END > ZINC02781675 > 34.0501 > 7.33226e-05 > 1 > ZINC02781675-595 $$$$ ZINC02781675 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.0878 1.6566 -0.0080 C 0 0 0 0 0 0 -0.1591 1.0080 -0.0378 C 0 0 0 0 0 0 -1.3470 1.7635 -0.0574 C 0 0 0 0 0 0 -1.3070 3.1798 -0.0395 C 0 0 0 0 0 0 -0.0432 3.8225 -0.0255 C 0 0 0 0 0 0 1.1445 3.0618 -0.0037 C 0 0 0 0 0 0 0.0498 5.3404 -0.0088 C 0 0 0 0 0 0 -1.1732 6.0476 -0.6209 C 0 0 0 0 0 0 -2.4727 5.3167 -0.3511 C 0 0 0 0 0 0 -2.5425 3.9978 -0.0833 C 0 0 0 0 0 0 -3.7241 3.3309 0.2081 N 0 0 0 0 0 0 -4.9630 3.9612 0.2987 N 0 0 0 0 0 0 -5.9902 3.3485 0.9012 C 0 0 0 0 0 0 -5.8841 2.2143 1.3695 O 0 0 0 0 0 0 -7.2803 4.0758 0.9338 C 0 0 0 0 0 0 -8.4926 3.5088 1.1994 C 0 0 0 0 0 0 -9.4045 4.6068 1.1105 C 0 0 0 0 0 0 -8.7750 5.7514 0.8200 N 0 0 0 0 0 0 -6.7555 6.1114 0.5416 H 0 0 0 0 0 0 -7.4711 5.4198 0.7165 N 0 0 0 0 0 0 -10.9107 4.5833 1.3077 C 0 0 0 0 0 0 -11.5293 4.9922 0.1989 F 0 0 0 0 0 0 -11.3148 3.3424 1.5855 F 0 0 0 0 0 0 -11.2589 5.3795 2.3196 F 0 0 0 0 0 0 1.9999 1.0776 0.0071 H 0 0 0 0 0 0 -0.2054 -0.0713 -0.0509 H 0 0 0 0 0 0 -2.2852 1.2320 -0.1003 H 0 0 0 0 0 0 2.1056 3.5549 0.0173 H 0 0 0 0 0 0 0.1494 5.6389 1.0354 H 0 0 0 0 0 0 0.9600 5.6686 -0.5123 H 0 0 0 0 0 0 -1.0606 6.1032 -1.7041 H 0 0 0 0 0 0 -1.2340 7.0734 -0.2566 H 0 0 0 0 0 0 -3.3608 5.9260 -0.3990 H 0 0 0 0 0 0 -3.6928 2.3927 0.5952 H 0 0 0 0 0 0 -5.0457 4.8432 -0.1775 H 0 0 0 0 0 0 -8.6988 2.4718 1.4216 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 36 1 0 0 0 16 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 20 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 M END > ZINC02781675 > 45.2097 > 8.44562e-05 > 1 > ZINC02781675-596 $$$$ ZINC02794151 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.6765 3.2351 0.9241 C 0 0 0 0 0 0 -1.2619 2.8556 0.5360 C 0 0 0 0 0 0 -0.9425 1.5127 0.2496 C 0 0 0 0 0 0 0.3725 1.1654 -0.1134 C 0 0 0 0 0 0 1.3674 2.1569 -0.1917 C 0 0 0 0 0 0 1.0602 3.5031 0.0905 C 0 0 0 0 0 0 -0.2640 3.8496 0.4550 C 0 0 0 0 0 0 2.1327 4.4252 -0.0183 N 0 0 0 0 0 0 2.1812 5.7467 0.1851 C 0 0 0 0 0 0 1.2370 6.4572 0.5278 O 0 0 0 0 0 0 3.5485 6.3015 -0.0531 C 0 0 0 0 0 0 3.8634 7.6767 0.0948 C 0 0 0 0 0 0 5.1842 7.7990 -0.2024 C 0 0 0 0 0 0 6.0234 8.8443 -0.2340 N 0 0 0 0 0 0 7.2817 8.5869 -0.5779 C 0 0 0 0 0 0 7.7756 7.2996 -0.9056 C 0 0 0 0 0 0 6.9025 6.2371 -0.8687 C 0 0 0 0 0 0 5.6132 6.4921 -0.5177 N 0 0 0 0 0 0 4.5944 5.5811 -0.4212 N 0 0 0 0 0 0 9.7103 7.0276 -1.4142 Br 0 0 0 0 0 0 2.6318 1.8167 -0.5419 F 0 0 0 0 0 0 -3.2353 3.5552 0.0442 H 0 0 0 0 0 0 -3.2002 2.3922 1.3761 H 0 0 0 0 0 0 -2.6744 4.0537 1.6448 H 0 0 0 0 0 0 -1.7014 0.7455 0.3060 H 0 0 0 0 0 0 0.6228 0.1385 -0.3334 H 0 0 0 0 0 0 -0.5371 4.8702 0.6758 H 0 0 0 0 0 0 3.0304 4.0458 -0.2938 H 0 0 0 0 0 0 3.1720 8.4518 0.3867 H 0 0 0 0 0 0 7.9554 9.4379 -0.6013 H 0 0 0 0 0 0 7.1705 5.2133 -1.0993 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 M END > ZINC02794151 > -27.3563 > 0.000113977 > 1 > ZINC02794151-597 $$$$ ZINC02863554 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.6914 -3.4490 4.3321 C 0 0 0 0 0 0 -0.1647 -2.8274 3.0859 C 0 0 0 0 0 0 0.7591 -3.2250 2.1611 C 0 0 0 0 0 0 0.7770 -2.1366 1.2531 C 0 0 0 0 0 0 -0.0741 -1.1852 1.5592 N 0 0 0 0 0 0 -0.6783 -1.6137 2.7470 O 0 0 0 0 0 0 1.5218 -2.0603 0.1458 N 0 0 0 0 0 0 2.9677 -2.2638 0.0597 C 0 0 1 0 0 0 3.7663 -1.7990 1.2808 C 0 0 0 0 0 0 3.7450 -0.6397 1.6894 O 0 0 0 0 0 0 4.4477 -2.8722 1.8182 N 0 0 0 0 0 0 4.1625 -3.9021 1.0909 C 0 0 0 0 0 0 3.2321 -3.6747 0.1009 N 0 0 0 0 0 0 4.7449 -5.2502 1.3389 C 0 0 0 0 0 0 4.9739 -6.1364 0.2630 C 0 0 0 0 0 0 5.5169 -7.4143 0.5043 C 0 0 0 0 0 0 5.8331 -7.8102 1.8185 C 0 0 0 0 0 0 5.6098 -6.9276 2.8931 C 0 0 0 0 0 0 5.0674 -5.6495 2.6542 C 0 0 0 0 0 0 3.5107 -1.6415 -1.2551 C 0 0 0 0 0 0 3.2229 -0.3407 -1.3075 F 0 0 0 0 0 0 4.8297 -1.7979 -1.3751 F 0 0 0 0 0 0 2.9263 -2.2471 -2.2916 F 0 0 0 0 0 0 -1.7641 -3.6236 4.2506 H 0 0 0 0 0 0 -0.2047 -4.4038 4.5291 H 0 0 0 0 0 0 -0.5190 -2.7968 5.1883 H 0 0 0 0 0 0 1.3325 -4.1379 2.1480 H 0 0 0 0 0 0 1.2892 -1.1894 -0.3127 H 0 0 0 0 0 0 3.0963 -4.2217 -0.7335 H 0 0 0 0 0 0 4.7486 -5.8437 -0.7513 H 0 0 0 0 0 0 5.6959 -8.0907 -0.3192 H 0 0 0 0 0 0 6.2519 -8.7893 2.0025 H 0 0 0 0 0 0 5.8569 -7.2285 3.9010 H 0 0 0 0 0 0 4.9009 -4.9744 3.4823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 M END > ZINC02863554 > 8_R_7_13_20_9 > -29.839 > 0.000179875 > 1 > 8_R_7_13_20_9 > 8_R_7_13_20_9 > ZINC02863554-598 $$$$ ZINC02863555 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.5712 6.4646 -4.5005 C 0 0 0 0 0 0 0.1977 5.8973 -3.1755 C 0 0 0 0 0 0 -0.7599 6.2211 -2.2563 C 0 0 0 0 0 0 -0.5566 5.2516 -1.2423 C 0 0 0 0 0 0 0.4457 4.4400 -1.4871 N 0 0 0 0 0 0 0.9320 4.8386 -2.7378 O 0 0 0 0 0 0 -1.2474 5.1636 -0.1013 N 0 0 0 0 0 0 -2.7035 5.1139 0.0271 C 0 0 2 0 0 0 -3.4342 4.3849 -1.1041 C 0 0 0 0 0 0 -3.2122 3.2108 -1.3932 O 0 0 0 0 0 0 -4.3128 5.2549 -1.7173 N 0 0 0 0 0 0 -4.2020 6.3915 -1.1118 C 0 0 0 0 0 0 -3.2215 6.4421 -0.1456 N 0 0 0 0 0 0 -5.0262 7.5792 -1.4698 C 0 0 0 0 0 0 -5.3860 8.5212 -0.4805 C 0 0 0 0 0 0 -6.1585 9.6480 -0.8264 C 0 0 0 0 0 0 -6.5741 9.8368 -2.1589 C 0 0 0 0 0 0 -6.2206 8.8975 -3.1469 C 0 0 0 0 0 0 -5.4487 7.7701 -2.8034 C 0 0 0 0 0 0 -3.0912 4.5503 1.4210 C 0 0 0 0 0 0 -2.6013 5.3588 2.3638 F 0 0 0 0 0 0 -4.4133 4.4808 1.5824 F 0 0 0 0 0 0 -2.5701 3.3351 1.5927 F 0 0 0 0 0 0 1.5953 6.8371 -4.4839 H 0 0 0 0 0 0 0.5008 5.7031 -5.2771 H 0 0 0 0 0 0 -0.0871 7.2892 -4.7728 H 0 0 0 0 0 0 -1.4895 7.0129 -2.3110 H 0 0 0 0 0 0 -0.8487 4.4030 0.4327 H 0 0 0 0 0 0 -3.1668 7.0913 0.6220 H 0 0 0 0 0 0 -5.0859 8.3847 0.5475 H 0 0 0 0 0 0 -6.4371 10.3664 -0.0689 H 0 0 0 0 0 0 -7.1687 10.6998 -2.4229 H 0 0 0 0 0 0 -6.5434 9.0388 -4.1683 H 0 0 0 0 0 0 -5.1827 7.0502 -3.5650 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 M END > ZINC02863555 > 8_S_7_13_20_9 > -29.839 > 0.000107848 > 1 > 8_S_7_13_20_9 > 8_S_7_13_20_9 > ZINC02863555-599 $$$$ ZINC02877448 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 6.4621 -1.3053 0.6940 C 0 0 0 0 0 0 5.1652 -2.0962 0.7933 C 0 0 0 0 0 0 5.1805 -3.2163 1.2957 O 0 0 0 0 0 0 4.0671 -1.4800 0.3240 N 0 0 0 0 0 0 2.7156 -1.9404 0.2811 C 0 0 0 0 0 0 2.4277 -3.3246 0.1805 C 0 0 0 0 0 0 1.1025 -3.7856 0.1072 C 0 0 0 0 0 0 0.0411 -2.8683 0.1191 C 0 0 0 0 0 0 0.3085 -1.4906 0.2022 C 0 0 0 0 0 0 1.6376 -1.0017 0.2883 C 0 0 0 0 0 0 1.8751 0.4819 0.3624 C 0 0 0 0 0 0 2.8793 1.0122 -0.1336 O 0 0 0 0 0 0 0.8476 1.3949 1.0929 C 0 0 0 0 0 0 0.0742 0.9885 1.9602 O 0 0 0 0 0 0 0.9508 2.6668 0.6662 N 0 0 0 0 0 0 0.2142 3.8193 1.0524 C 0 0 0 0 0 0 0.7411 5.0758 0.6839 C 0 0 0 0 0 0 0.0601 6.2616 1.0211 C 0 0 0 0 0 0 -1.1576 6.2039 1.7234 C 0 0 0 0 0 0 -1.6985 4.9546 2.0880 C 0 0 0 0 0 0 -1.0174 3.7676 1.7521 C 0 0 0 0 0 0 -3.1978 4.8671 2.9397 Cl 0 0 0 0 0 0 -1.8019 7.3524 2.0385 F 0 0 0 0 0 0 6.3945 -0.3848 1.2735 H 0 0 0 0 0 0 7.2946 -1.8919 1.0838 H 0 0 0 0 0 0 6.6798 -1.0551 -0.3442 H 0 0 0 0 0 0 4.2007 -0.5235 0.0221 H 0 0 0 0 0 0 3.2189 -4.0595 0.1501 H 0 0 0 0 0 0 0.9042 -4.8455 0.0381 H 0 0 0 0 0 0 -0.9790 -3.2211 0.0614 H 0 0 0 0 0 0 -0.5351 -0.8151 0.1989 H 0 0 0 0 0 0 1.7180 2.7979 0.0190 H 0 0 0 0 0 0 1.6750 5.1457 0.1444 H 0 0 0 0 0 0 0.4675 7.2221 0.7426 H 0 0 0 0 0 0 -1.4688 2.8306 2.0405 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 35 1 0 0 0 M END > ZINC02877448 > 36.8645 > 8.5196e-05 > 1 > ZINC02877448-600 $$$$ ZINC02883388 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 4.8011 3.7975 1.1060 C 0 0 0 0 0 0 4.7503 4.6636 2.3545 C 0 0 0 0 0 0 5.8694 4.6988 3.2135 C 0 0 0 0 0 0 5.8506 5.4901 4.3763 C 0 0 0 0 0 0 4.7125 6.2551 4.6853 C 0 0 0 0 0 0 3.5916 6.2272 3.8346 C 0 0 0 0 0 0 3.5967 5.4252 2.6675 C 0 0 0 0 0 0 2.5022 5.3725 1.7636 N 0 0 0 0 0 0 1.2053 5.6684 1.9542 C 0 0 0 0 0 0 0.7235 6.0909 3.0031 O 0 0 0 0 0 0 0.2933 5.4399 0.7467 C 0 0 0 0 0 0 0.4305 4.0936 0.2109 N 0 0 0 0 0 0 -0.3287 2.9767 0.5061 C 0 0 0 0 0 0 0.1985 1.9708 -0.2459 C 0 0 0 0 0 0 1.2767 2.5321 -0.9756 C 0 0 0 0 0 0 1.4190 3.8220 -0.6859 N 0 0 0 0 0 0 -0.2588 0.5810 -0.2920 N 0 3 0 0 0 0 0.3494 -0.1944 -1.0202 O 0 0 0 0 0 0 -1.2227 0.2788 0.4025 O 0 5 0 0 0 0 7.5546 5.5333 5.6690 I 0 0 0 0 0 0 4.7085 4.4118 0.2098 H 0 0 0 0 0 0 5.7409 3.2488 1.0391 H 0 0 0 0 0 0 3.9900 3.0685 1.1130 H 0 0 0 0 0 0 6.7524 4.1192 2.9881 H 0 0 0 0 0 0 4.6996 6.8669 5.5751 H 0 0 0 0 0 0 2.7399 6.8373 4.0953 H 0 0 0 0 0 0 2.6942 4.9597 0.8598 H 0 0 0 0 0 0 0.5282 6.1661 -0.0324 H 0 0 0 0 0 0 -0.7459 5.6032 1.0349 H 0 0 0 0 0 0 -1.1544 2.9860 1.2033 H 0 0 0 0 0 0 1.9438 2.0575 -1.6811 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC02883388 > 0.708329 > 0.000158389 > 1 > ZINC02883388-601 $$$$ ZINC02883391 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 4.7982 3.7980 1.1008 C 0 0 0 0 0 0 4.7517 4.6708 2.3451 C 0 0 0 0 0 0 5.8748 4.7137 3.1986 C 0 0 0 0 0 0 5.8597 5.5111 4.3570 C 0 0 0 0 0 0 4.7217 6.2749 4.6678 C 0 0 0 0 0 0 3.5965 6.2398 3.8228 C 0 0 0 0 0 0 3.5978 5.4311 2.6601 C 0 0 0 0 0 0 2.4986 5.3713 1.7625 N 0 0 0 0 0 0 1.2013 5.6607 1.9609 C 0 0 0 0 0 0 0.7250 6.0811 3.0131 O 0 0 0 0 0 0 0.2825 5.4275 0.7593 C 0 0 0 0 0 0 0.4240 4.0828 0.2205 N 0 0 0 0 0 0 -0.3350 2.9641 0.5091 C 0 0 0 0 0 0 0.1960 1.9612 -0.2443 C 0 0 0 0 0 0 1.2761 2.5261 -0.9683 C 0 0 0 0 0 0 1.4162 3.8152 -0.6737 N 0 0 0 0 0 0 -0.2597 0.5712 -0.2967 N 0 3 0 0 0 0 0.3520 -0.2011 -1.0253 O 0 0 0 0 0 0 -1.2256 0.2656 0.3935 O 0 5 0 0 0 0 7.4742 5.5626 5.5678 Br 0 0 0 0 0 0 4.6990 4.4070 0.2017 H 0 0 0 0 0 0 5.7392 3.2514 1.0317 H 0 0 0 0 0 0 3.9892 3.0668 1.1158 H 0 0 0 0 0 0 6.7591 4.1360 2.9737 H 0 0 0 0 0 0 4.7140 6.8909 5.5546 H 0 0 0 0 0 0 2.7447 6.8493 4.0846 H 0 0 0 0 0 0 2.6860 4.9574 0.8579 H 0 0 0 0 0 0 0.5074 6.1560 -0.0206 H 0 0 0 0 0 0 -0.7556 5.5843 1.0549 H 0 0 0 0 0 0 -1.1635 2.9701 1.2030 H 0 0 0 0 0 0 1.9461 2.0546 -1.6732 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC02883391 > 0.305803 > 9.0999e-05 > 1 > ZINC02883391-602 $$$$ ZINC02883641 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.3847 2.1116 1.5745 C 0 0 0 0 0 0 0.2682 1.6347 0.2683 C 0 0 2 0 0 0 -0.1820 2.1440 -0.5840 H 0 0 0 0 0 0 0.1206 0.1300 0.0586 C 0 0 0 0 0 0 -0.9737 -0.4264 0.0678 O 0 0 0 0 0 0 1.2714 -0.5154 -0.1345 N 0 0 0 0 0 0 2.4479 0.1971 -0.0884 C 0 0 0 0 0 0 3.5658 -0.4181 -0.2707 N 0 0 0 0 0 0 4.6131 0.4386 -0.1840 N 0 0 0 0 0 0 5.9373 0.0139 -0.3171 C 0 0 0 0 0 0 6.2818 -1.2745 -0.5013 C 0 0 0 0 0 0 6.9452 1.0826 -0.1819 C 0 0 0 0 0 0 6.7496 2.3375 -0.8039 C 0 0 0 0 0 0 7.7160 3.3559 -0.6844 C 0 0 0 0 0 0 8.8906 3.1284 0.0554 C 0 0 0 0 0 0 9.1002 1.8817 0.6724 C 0 0 0 0 0 0 8.1338 0.8635 0.5509 C 0 0 0 0 0 0 10.2745 4.5878 0.2284 Br 0 0 0 0 0 0 2.0423 1.9368 0.2486 S 0 0 0 0 0 0 0.0312 1.5942 2.4398 H 0 0 0 0 0 0 -0.2352 3.1814 1.7195 H 0 0 0 0 0 0 -1.4596 1.9260 1.5634 H 0 0 0 0 0 0 1.2819 -1.5097 -0.2896 H 0 0 0 0 0 0 4.3995 1.4083 0.0361 H 0 0 0 0 0 0 7.3155 -1.5734 -0.5862 H 0 0 0 0 0 0 5.5392 -2.0550 -0.5750 H 0 0 0 0 0 0 5.8608 2.5187 -1.3905 H 0 0 0 0 0 0 7.5620 4.3113 -1.1638 H 0 0 0 0 0 0 10.0032 1.7092 1.2390 H 0 0 0 0 0 0 8.3032 -0.0871 1.0352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC02883641 > 2_R_19_4_1_3 > -24.4861 > 9.46818e-05 > 1 > 2_R_19_4_1_3 > 2_R_19_4_1_3 > ZINC02883641-603 $$$$ ZINC02884393 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.2335 1.1067 0.0343 C 0 0 0 0 0 0 -1.3850 1.8973 0.2148 C 0 0 0 0 0 0 -1.2819 3.3019 0.2302 C 0 0 0 0 0 0 -0.0250 3.9198 0.0650 C 0 0 0 0 0 0 0.0841 5.3252 0.0810 C 0 0 0 0 0 0 1.3453 5.9277 -0.0849 C 0 0 0 0 0 0 2.5004 5.1439 -0.2713 C 0 0 0 0 0 0 2.3945 3.7388 -0.2863 C 0 0 0 0 0 0 1.1352 3.1239 -0.1184 C 0 0 0 0 0 0 1.0245 1.7183 -0.1322 C 0 0 0 0 0 0 1.4641 7.7148 -0.0512 S 0 0 0 0 0 0 2.8226 8.1218 -0.4391 O 0 0 0 0 0 0 0.2940 8.2798 -0.7388 O 0 0 0 0 0 0 1.2641 8.0963 1.5997 N 0 0 0 0 0 0 2.0704 7.6413 2.6378 C 0 0 0 0 0 0 2.8592 6.7068 2.5212 O 0 0 0 0 0 0 1.9119 8.3822 3.9626 C 0 0 0 0 0 0 2.1785 10.1325 3.7379 Cl 0 0 0 0 0 0 0.2887 8.0834 4.6391 Cl 0 0 0 0 0 0 -0.3148 0.0293 0.0224 H 0 0 0 0 0 0 -2.3489 1.4257 0.3409 H 0 0 0 0 0 0 -2.1715 3.8994 0.3682 H 0 0 0 0 0 0 -0.7860 5.9508 0.2154 H 0 0 0 0 0 0 3.4606 5.6252 -0.3891 H 0 0 0 0 0 0 3.2827 3.1393 -0.4237 H 0 0 0 0 0 0 1.9017 1.1030 -0.2708 H 0 0 0 0 0 0 0.6649 8.9079 1.7194 H 0 0 0 0 0 0 2.6504 8.0154 4.6757 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 28 1 0 0 0 M END > ZINC02884393 > -30.3688 > 0.000169744 > 1 > ZINC02884393-604 $$$$ ZINC02888416 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 8.6803 -3.8288 -0.9514 C 0 0 0 0 0 0 8.0658 -2.5430 -0.9944 C 0 0 0 0 0 0 8.5437 -1.6830 -0.0369 C 0 0 0 0 0 0 9.7710 -2.4491 0.9394 S 0 0 0 0 0 0 9.6206 -3.9329 0.0394 C 0 0 0 0 0 0 8.1341 -0.2681 0.2158 C 0 0 0 0 0 0 6.6936 -0.1077 0.1366 N 0 0 0 0 0 0 6.0499 1.0556 0.0504 C 0 0 0 0 0 0 6.6116 2.1493 0.0244 O 0 0 0 0 0 0 4.5660 0.8975 -0.0095 C 0 0 0 0 0 0 3.6746 1.9968 -0.0879 C 0 0 0 0 0 0 2.4227 1.4690 -0.1231 C 0 0 0 0 0 0 1.1998 2.0143 -0.1953 N 0 0 0 0 0 0 0.1719 1.1711 -0.2093 C 0 0 0 0 0 0 0.2923 -0.2399 -0.1538 C 0 0 0 0 0 0 1.5533 -0.7845 -0.0800 C 0 0 0 0 0 0 2.6105 0.0714 -0.0654 N 0 0 0 0 0 0 3.9367 -0.2653 0.0028 N 0 0 0 0 0 0 -1.3424 -1.4243 -0.1822 Br 0 0 0 0 0 0 8.4153 -4.6186 -1.6400 H 0 0 0 0 0 0 7.3050 -2.2939 -1.7205 H 0 0 0 0 0 0 10.2355 -4.7839 0.2964 H 0 0 0 0 0 0 8.6198 0.3864 -0.5104 H 0 0 0 0 0 0 8.4710 0.0552 1.2019 H 0 0 0 0 0 0 6.0951 -0.9212 0.1638 H 0 0 0 0 0 0 3.9609 3.0367 -0.1122 H 0 0 0 0 0 0 -0.8149 1.6200 -0.2678 H 0 0 0 0 0 0 1.7621 -1.8462 -0.0328 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 18 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 M END > ZINC02888416 > -39.0342 > 6.73693e-05 > 1 > ZINC02888416-605 $$$$ ZINC02899144 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 6.0237 -2.0956 -0.3771 C 0 0 0 0 0 0 7.3308 -2.6083 -0.2710 C 0 0 0 0 0 0 7.5512 -3.9365 0.1456 C 0 0 0 0 0 0 6.4468 -4.7680 0.4621 C 0 0 0 0 0 0 5.1388 -4.2470 0.3399 C 0 0 0 0 0 0 4.9142 -2.9117 -0.0611 C 0 0 0 0 0 0 3.5073 -2.4015 -0.1915 C 0 0 0 0 0 0 2.6017 -3.1680 -0.5085 O 0 0 0 0 0 0 3.3430 -1.1128 0.1519 N 0 0 0 0 0 0 2.1645 -0.3175 0.1212 C 0 0 0 0 0 0 2.1667 0.8708 0.8826 C 0 0 0 0 0 0 1.0456 1.7220 0.8823 C 0 0 0 0 0 0 -0.0880 1.4037 0.1131 C 0 0 0 0 0 0 -0.1060 0.2067 -0.6481 C 0 0 0 0 0 0 1.0216 -0.6371 -0.6527 C 0 0 0 0 0 0 -1.2049 -0.1451 -1.3985 O 0 0 0 0 0 0 -2.3979 0.5505 -1.0556 C 0 0 0 0 0 0 -2.0955 2.0518 -0.9310 C 0 0 0 0 0 0 -1.1613 2.2646 0.1219 O 0 0 0 0 0 0 6.6192 -6.1605 0.9084 N 0 3 0 0 0 0 5.8870 -7.0079 0.4080 O 0 0 0 0 0 0 7.4377 -6.3947 1.7905 O 0 5 0 0 0 0 9.1844 -4.5015 0.2076 Cl 0 0 0 0 0 0 5.8853 -1.0814 -0.7245 H 0 0 0 0 0 0 8.1758 -1.9842 -0.5248 H 0 0 0 0 0 0 4.2952 -4.8862 0.5649 H 0 0 0 0 0 0 4.1669 -0.6681 0.5204 H 0 0 0 0 0 0 3.0254 1.1424 1.4790 H 0 0 0 0 0 0 1.0545 2.6296 1.4675 H 0 0 0 0 0 0 0.9815 -1.5285 -1.2605 H 0 0 0 0 0 0 -3.1441 0.3753 -1.8306 H 0 0 0 0 0 0 -2.8020 0.1565 -0.1219 H 0 0 0 0 0 0 -1.6952 2.4454 -1.8665 H 0 0 0 0 0 0 -3.0078 2.6064 -0.7111 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC02899144 > 28.0052 > 0.000109418 > 1 > ZINC02899144-606 $$$$ ZINC02944614 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.0911 -6.4733 -0.0878 C 0 0 0 0 0 0 1.1182 -4.9594 -0.0648 C 0 0 0 0 0 0 0.0398 -4.2399 0.4855 C 0 0 0 0 0 0 0.0650 -2.8316 0.4995 C 0 0 0 0 0 0 1.1603 -2.1126 -0.0334 C 0 0 0 0 0 0 2.2326 -2.8510 -0.5856 C 0 0 0 0 0 0 2.2152 -4.2598 -0.6039 C 0 0 0 0 0 0 1.1922 -0.6332 -0.0034 C 0 0 0 0 0 0 2.4053 0.0706 0.1789 C 0 0 0 0 0 0 2.3748 1.4520 0.1948 C 0 0 0 0 0 0 1.1705 2.0694 0.0329 N 0 0 0 0 0 0 -0.0015 1.3128 -0.1422 C 0 0 0 0 0 0 0.0192 -0.0300 -0.1576 N 0 0 0 0 0 0 -1.0023 2.2171 -0.2684 C 0 0 0 0 0 0 -0.3962 3.4959 -0.1647 C 0 0 0 0 0 0 0.9114 3.4105 0.0165 N 0 0 0 0 0 0 -1.2103 4.7557 -0.2585 C 0 0 0 0 0 0 -2.4474 4.6454 -0.4305 O 0 0 0 0 0 0 3.6219 2.3026 0.3887 C 0 0 0 0 0 0 4.6898 1.5093 0.5248 F 0 0 0 0 0 0 3.8468 3.0847 -0.6672 F 0 0 0 0 0 0 3.5390 3.0429 1.4944 F 0 0 0 0 0 0 0.6094 -6.8256 -1.0002 H 0 0 0 0 0 0 2.1011 -6.8822 -0.0509 H 0 0 0 0 0 0 0.5381 -6.8646 0.7665 H 0 0 0 0 0 0 -0.8137 -4.7592 0.8966 H 0 0 0 0 0 0 -0.7685 -2.2886 0.9226 H 0 0 0 0 0 0 3.0752 -2.3310 -1.0156 H 0 0 0 0 0 0 3.0452 -4.7975 -1.0386 H 0 0 0 0 0 0 3.3419 -0.4555 0.3206 H 0 0 0 0 0 0 -2.0608 2.0863 -0.4183 H 0 0 0 0 0 0 -0.6563 5.8734 -0.1654 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M CHG 1 32 -1 M END > ZINC02944614 > -16.388 > 8.41487e-05 > 1 > ZINC02944614-607 $$$$ ZINC02956459 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.1944 7.6416 0.8526 C 0 0 0 0 0 0 1.4379 6.7145 -0.0858 C 0 0 0 0 0 0 2.5373 5.6785 0.0038 C 0 0 0 0 0 0 1.9676 4.3404 0.0213 N 0 0 0 0 0 0 2.6954 3.2153 -0.0167 C 0 0 0 0 0 0 3.9224 3.2487 -0.0894 O 0 0 0 0 0 0 1.9185 1.9745 0.0355 C 0 0 0 0 0 0 2.3622 0.7114 0.0166 C 0 0 0 0 0 0 3.7160 0.3727 -0.0378 N 0 0 0 0 0 0 4.3934 1.1269 -0.0636 H 0 0 0 0 0 0 4.1711 -0.8797 0.0075 C 0 0 0 0 0 0 5.3729 -1.1323 0.0313 O 0 0 0 0 0 0 3.1251 -1.9625 -0.0102 C 0 0 0 0 0 0 3.5542 -3.3073 -0.0872 C 0 0 0 0 0 0 2.6259 -4.3562 -0.1695 C 0 0 0 0 0 0 1.2561 -4.0605 -0.1952 C 0 0 0 0 0 0 0.8174 -2.7266 -0.1137 C 0 0 0 0 0 0 1.7309 -1.6430 0.0170 C 0 0 0 0 0 0 1.3345 -0.2442 0.1188 N 0 0 0 0 0 0 0.0921 0.3206 0.3347 C 0 0 0 0 0 0 -1.3862 -0.3444 0.7311 S 0 0 0 0 0 0 0.1903 2.0697 0.2223 S 0 0 0 0 0 0 1.7865 7.6988 1.7549 H 0 0 0 0 0 0 0.3968 8.3605 0.7317 H 0 0 0 0 0 0 0.8256 6.6924 -0.9768 H 0 0 0 0 0 0 3.1381 5.8328 0.9023 H 0 0 0 0 0 0 3.2043 5.7916 -0.8531 H 0 0 0 0 0 0 0.9657 4.2626 0.0966 H 0 0 0 0 0 0 4.6107 -3.5383 -0.0968 H 0 0 0 0 0 0 2.9655 -5.3802 -0.2328 H 0 0 0 0 0 0 0.5346 -4.8601 -0.2840 H 0 0 0 0 0 0 -0.2472 -2.5958 -0.1761 H 0 0 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 22 1 0 0 0 7 8 2 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M END > ZINC02956459 > 35.9643 > 9.74088e-05 > 1 > ZINC02956459-608 $$$$ ZINC02970511 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.2173 6.1124 -5.2730 C 0 0 0 0 0 0 3.8535 5.1430 -4.5994 C 0 0 0 0 0 0 4.9311 5.3934 -3.5684 C 0 0 0 0 0 0 4.4943 4.9169 -2.2622 N 0 0 0 0 0 0 5.2787 4.8903 -1.1536 C 0 0 0 0 0 0 6.8587 5.3890 -1.0538 S 0 0 0 0 0 0 4.6416 4.4043 -0.0614 N 0 0 0 0 0 0 3.4245 3.6584 -0.0128 N 0 0 0 0 0 0 3.6215 2.3067 -0.0485 C 0 0 0 0 0 0 4.7351 1.7747 -0.0784 O 0 0 0 0 0 0 2.3886 1.4510 -0.0467 C 0 0 0 0 0 0 2.4542 0.0441 -0.1455 C 0 0 0 0 0 0 1.2669 -0.7158 -0.1355 C 0 0 0 0 0 0 0.0169 -0.0731 -0.0257 C 0 0 0 0 0 0 -0.0509 1.3307 0.0741 C 0 0 0 0 0 0 1.1397 2.0840 0.0621 C 0 0 0 0 0 0 1.1130 3.4890 0.1602 N 0 0 0 0 0 0 0.2165 3.9446 0.2653 H 0 0 0 0 0 0 2.2060 4.2953 0.1351 C 0 0 0 0 0 0 1.9596 5.9366 0.2806 S 0 0 0 0 0 0 2.4572 5.8780 -6.0042 H 0 0 0 0 0 0 3.4459 7.1553 -5.1049 H 0 0 0 0 0 0 3.6027 4.1095 -4.7942 H 0 0 0 0 0 0 5.1610 6.4590 -3.5129 H 0 0 0 0 0 0 5.8420 4.8768 -3.8766 H 0 0 0 0 0 0 3.5146 4.7034 -2.1683 H 0 0 0 0 0 0 5.1568 4.2850 0.7975 H 0 0 0 0 0 0 3.4117 -0.4525 -0.2282 H 0 0 0 0 0 0 1.3160 -1.7932 -0.2109 H 0 0 0 0 0 0 -0.8909 -0.6595 -0.0174 H 0 0 0 0 0 0 -1.0137 1.8144 0.1586 H 0 0 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC02970511 > -15.8911 > 6.87063e-05 > 1 > ZINC02970511-609 $$$$ ZINC02972145 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.3430 -0.5989 0.4368 C 0 0 0 0 0 0 0.0588 -0.0234 0.3731 C 0 0 0 0 0 0 -0.0903 1.3614 0.1728 C 0 0 0 0 0 0 1.0606 2.1766 0.0160 C 0 0 0 0 0 0 2.3416 1.5985 0.0929 C 0 0 0 0 0 0 2.4957 0.2087 0.2881 C 0 0 0 0 0 0 3.8742 -0.3794 0.3726 C 0 0 0 0 0 0 4.8060 0.2761 0.8318 O 0 0 0 0 0 0 3.9921 -1.6048 -0.1604 N 0 0 0 0 0 0 5.1250 -2.4567 -0.2519 C 0 0 0 0 0 0 6.3565 -2.2400 0.4150 C 0 0 0 0 0 0 7.4293 -3.1514 0.2661 C 0 0 0 0 0 0 7.2517 -4.2883 -0.5574 C 0 0 0 0 0 0 6.0262 -4.5132 -1.2136 C 0 0 0 0 0 0 4.9682 -3.6012 -1.0571 C 0 0 0 0 0 0 3.7867 -3.8223 -1.6819 F 0 0 0 0 0 0 8.7134 -2.9235 0.9612 N 0 3 0 0 0 0 8.8130 -1.9466 1.6951 O 0 0 0 0 0 0 9.6202 -3.7282 0.7731 O 0 5 0 0 0 0 0.9536 3.5312 -0.2013 O 0 0 0 0 0 0 -0.3407 3.9618 -0.6070 C 0 0 0 0 0 0 -1.4037 3.3092 0.2905 C 0 0 0 0 0 0 -1.3578 1.8955 0.1307 O 0 0 0 0 0 0 1.4288 -1.6605 0.6182 H 0 0 0 0 0 0 -0.8190 -0.6412 0.4934 H 0 0 0 0 0 0 3.2142 2.2286 -0.0089 H 0 0 0 0 0 0 3.1585 -1.9605 -0.6040 H 0 0 0 0 0 0 6.5017 -1.3805 1.0520 H 0 0 0 0 0 0 8.0585 -4.9963 -0.6842 H 0 0 0 0 0 0 5.8941 -5.3855 -1.8369 H 0 0 0 0 0 0 -0.3918 5.0479 -0.5291 H 0 0 0 0 0 0 -0.5057 3.7042 -1.6542 H 0 0 0 0 0 0 -1.2404 3.5696 1.3373 H 0 0 0 0 0 0 -2.3988 3.6630 0.0205 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC02972145 > 8.69414 > 9.917e-05 > 1 > ZINC02972145-610 $$$$ ZINC02978834 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.2008 1.6610 -0.4513 C 0 0 0 0 0 0 0.2039 1.2125 -0.2086 C 0 0 0 0 0 0 1.3902 1.8584 0.0382 C 0 0 0 0 0 0 2.3679 0.8302 0.1777 C 0 0 0 0 0 0 1.7218 -0.3617 0.0089 C 0 0 0 0 0 0 0.3963 -0.1376 -0.2278 O 0 0 0 0 0 0 2.2327 -1.7452 0.0478 C 0 0 0 0 0 0 3.4232 -1.9611 0.2669 O 0 0 0 0 0 0 1.2960 -2.6838 -0.1630 N 0 0 0 0 0 0 1.4039 -4.1008 -0.1941 C 0 0 0 0 0 0 0.1983 -4.8358 -0.2117 C 0 0 0 0 0 0 0.2180 -6.2434 -0.2521 C 0 0 0 0 0 0 1.4451 -6.9305 -0.2805 C 0 0 0 0 0 0 2.6522 -6.2084 -0.2709 C 0 0 0 0 0 0 2.6355 -4.8005 -0.2304 C 0 0 0 0 0 0 1.4745 -9.0686 -0.3423 I 0 0 0 0 0 0 1.5280 3.3314 0.1241 C 0 0 0 0 0 0 0.5862 4.1090 -0.0186 O 0 0 0 0 0 0 2.9246 3.8674 0.4048 C 0 0 0 0 0 0 -1.8671 0.8133 -0.6111 H 0 0 0 0 0 0 -1.5765 2.2296 0.3996 H 0 0 0 0 0 0 -1.2542 2.3023 -1.3313 H 0 0 0 0 0 0 3.4243 0.9362 0.3784 H 0 0 0 0 0 0 0.3732 -2.2963 -0.2878 H 0 0 0 0 0 0 -0.7550 -4.3281 -0.1901 H 0 0 0 0 0 0 -0.7080 -6.7991 -0.2616 H 0 0 0 0 0 0 3.5946 -6.7354 -0.2965 H 0 0 0 0 0 0 3.5836 -4.2848 -0.2336 H 0 0 0 0 0 0 3.2889 3.4882 1.3591 H 0 0 0 0 0 0 3.6117 3.5595 -0.3827 H 0 0 0 0 0 0 2.9091 4.9563 0.4465 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC02978834 > 6.64693 > 0.000123904 > 1 > ZINC02978834-611 $$$$ ZINC02980254 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 2.7365 4.6510 2.6418 C 0 0 0 0 0 0 2.7737 5.0661 3.9879 C 0 0 0 0 0 0 3.3408 6.3081 4.3303 C 0 0 0 0 0 0 3.8705 7.1390 3.3255 C 0 0 0 0 0 0 3.8340 6.7260 1.9792 C 0 0 0 0 0 0 3.2715 5.4818 1.6299 C 0 0 0 0 0 0 3.2556 5.0248 -0.0835 S 0 0 0 0 0 0 2.6880 3.3625 -0.0763 C 0 0 0 0 0 0 3.4859 2.2601 -0.0659 C 0 0 0 0 0 0 2.5735 1.1665 -0.0519 C 0 0 0 0 0 0 1.3086 1.6991 -0.0558 C 0 0 0 0 0 0 1.3671 3.0648 -0.0709 O 0 0 0 0 0 0 0.0139 1.0935 -0.0440 C 0 0 0 0 0 0 -1.2047 1.6677 -0.0469 C 0 0 0 0 0 0 -2.4608 0.9616 -0.0300 C 0 0 0 0 0 0 -2.6837 -0.2459 -0.0099 O 0 0 0 0 0 0 -3.3708 1.9354 -0.0382 N 0 0 0 0 0 0 -2.8365 3.1590 -0.0592 C 0 0 0 0 0 0 -3.4483 4.2193 -0.0712 O 0 0 0 0 0 0 -1.5150 3.0094 -0.0639 N 0 0 0 0 0 0 3.3850 6.8110 5.9788 Cl 0 0 0 0 0 0 2.2882 3.6968 2.4147 H 0 0 0 0 0 0 2.3647 4.4324 4.7610 H 0 0 0 0 0 0 4.3036 8.0930 3.5880 H 0 0 0 0 0 0 4.2402 7.3671 1.2104 H 0 0 0 0 0 0 4.5660 2.2448 -0.0681 H 0 0 0 0 0 0 2.8142 0.1132 -0.0413 H 0 0 0 0 0 0 0.0335 0.0118 -0.0299 H 0 0 0 0 0 0 -4.3620 1.7685 -0.0305 H 0 0 0 0 0 0 -0.8261 3.7461 -0.0872 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 M END > ZINC02980254 > -21.1104 > 0.000156416 > 1 > ZINC02980254-612 $$$$ ZINC03019598 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.3731 1.3477 0.0566 C 0 0 0 0 0 0 -0.1672 -0.0459 0.2114 O 0 0 0 0 0 0 0.8255 -0.4773 1.0108 C 0 0 0 0 0 0 1.5818 0.2724 1.6303 O 0 0 0 0 0 0 0.8986 -1.9595 1.0554 C 0 0 0 0 0 0 0.0864 -2.8285 0.3827 C 0 0 0 0 0 0 0.5057 -4.1079 0.7128 N 0 0 0 0 0 0 1.5616 -4.0857 1.5701 N 0 0 0 0 0 0 1.7895 -2.8059 1.7717 C 0 0 0 0 0 0 2.7729 -2.4182 2.5811 N 0 0 0 0 0 0 -0.1039 -5.3079 0.1957 C 0 0 0 0 0 0 -1.0468 -5.1836 -0.5881 O 0 0 0 0 0 0 0.4091 -6.6546 0.6227 C 0 0 0 0 0 0 0.4733 -6.9681 2.0002 C 0 0 0 0 0 0 0.9222 -8.2294 2.4289 C 0 0 0 0 0 0 1.3072 -9.1965 1.4841 C 0 0 0 0 0 0 1.2450 -8.8971 0.1102 C 0 0 0 0 0 0 0.7979 -7.6334 -0.3271 C 0 0 0 0 0 0 0.7781 -7.3269 -2.0296 Cl 0 0 0 0 0 0 1.0073 -8.6535 4.4000 Br 0 0 0 0 0 0 0.5129 1.8270 -0.3620 H 0 0 0 0 0 0 -1.2094 1.5278 -0.6186 H 0 0 0 0 0 0 -0.6013 1.8155 1.0153 H 0 0 0 0 0 0 -0.7392 -2.6489 -0.2916 H 0 0 0 0 0 0 2.9716 -1.4380 2.7326 H 0 0 0 0 0 0 3.3693 -3.0945 3.0326 H 0 0 0 0 0 0 0.1816 -6.2351 2.7391 H 0 0 0 0 0 0 1.6515 -10.1649 1.8161 H 0 0 0 0 0 0 1.5458 -9.6390 -0.6152 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 M END > ZINC03019598 > -8.85624 > 6.0683e-05 > 1 > ZINC03019598-613 $$$$ ZINC03021449 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.7801 2.0726 -0.0082 C 0 0 0 0 0 0 2.4185 1.4024 -0.0117 C 0 0 0 0 0 0 1.2557 2.1010 -0.0168 C 0 0 0 0 0 0 -0.0229 1.3899 -0.0200 C 0 0 0 0 0 0 0.0795 0.0456 -0.0179 N 0 0 0 0 0 0 1.2904 -0.6525 -0.0119 C 0 0 0 0 0 0 2.4093 0.0003 -0.0091 N 0 0 0 0 0 0 1.0857 -2.4693 -0.0082 S 0 0 0 0 0 0 -0.7112 -2.7406 -0.0041 C 0 0 0 0 0 0 -0.9935 -4.2299 0.0046 C 0 0 0 0 0 0 -1.1291 -4.9208 1.2281 C 0 0 0 0 0 0 -1.3846 -6.3065 1.2332 C 0 0 0 0 0 0 -1.5026 -7.0059 0.0162 C 0 0 0 0 0 0 -1.3628 -6.3209 -1.2054 C 0 0 0 0 0 0 -1.1079 -4.9364 -1.2119 C 0 0 0 0 0 0 -1.5279 -7.3222 -2.9502 Br 0 0 0 0 0 0 -1.1349 1.9110 -0.0239 O 0 0 0 0 0 0 1.2039 3.5288 -0.0191 C 0 0 0 0 0 0 1.2251 4.6883 -0.0199 N 0 0 0 0 0 0 3.9025 2.6984 -0.8931 H 0 0 0 0 0 0 3.8968 2.7009 0.8755 H 0 0 0 0 0 0 4.5840 1.3351 -0.0046 H 0 0 0 0 0 0 -1.1577 -2.2769 0.8765 H 0 0 0 0 0 0 -1.1604 -2.2867 -0.8884 H 0 0 0 0 0 0 -1.0331 -4.3943 2.1675 H 0 0 0 0 0 0 -1.4873 -6.8349 2.1702 H 0 0 0 0 0 0 -1.6971 -8.0684 0.0153 H 0 0 0 0 0 0 -0.9968 -4.4260 -2.1575 H 0 0 0 0 0 0 -0.7923 -0.4524 -0.0219 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 18 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 29 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 28 1 0 0 0 18 19 3 0 0 0 M END > ZINC03021449 > 4.75393 > 0.000108473 > 1 > ZINC03021449-614 $$$$ ZINC03021449 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.1639 9.9571 1.5977 C 0 0 0 0 0 0 -0.1395 9.5673 0.1303 C 0 0 0 0 0 0 -0.1248 10.4553 -0.8867 C 0 0 0 0 0 0 -0.1034 9.9695 -2.2725 C 0 0 0 0 0 0 -0.0894 10.7406 -3.2302 O 0 0 0 0 0 0 -0.0993 8.5775 -2.4620 N 0 0 0 0 0 0 -0.1547 7.5838 0.6664 H 0 0 0 0 0 0 -0.1130 7.7673 -1.4458 C 0 0 0 0 0 0 -0.1341 8.2051 -0.1249 N 0 0 0 0 0 0 -0.1082 5.9468 -1.6161 S 0 0 0 0 0 0 -0.0637 5.3057 0.0820 C 0 0 0 0 0 0 -0.0336 3.7906 0.0487 C 0 0 0 0 0 0 1.1972 3.1067 -0.0502 C 0 0 0 0 0 0 1.2231 1.6985 -0.0870 C 0 0 0 0 0 0 0.0191 0.9698 -0.0272 C 0 0 0 0 0 0 -1.2103 1.6487 0.0657 C 0 0 0 0 0 0 -1.2375 3.0558 0.1021 C 0 0 0 0 0 0 -2.9367 0.6060 0.1496 Br 0 0 0 0 0 0 -0.1293 11.8707 -0.6907 C 0 0 0 0 0 0 -0.1331 13.0083 -0.4690 N 0 0 0 0 0 0 -1.0507 10.5543 1.8159 H 0 0 0 0 0 0 -0.1732 9.0896 2.2580 H 0 0 0 0 0 0 0.7134 10.5572 1.8444 H 0 0 0 0 0 0 -0.9428 5.6450 0.6311 H 0 0 0 0 0 0 0.8231 5.6779 0.5963 H 0 0 0 0 0 0 2.1254 3.6583 -0.1061 H 0 0 0 0 0 0 2.1658 1.1761 -0.1654 H 0 0 0 0 0 0 0.0339 -0.1099 -0.0567 H 0 0 0 0 0 0 -2.1894 3.5626 0.1653 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 19 1 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 19 20 3 0 0 0 M END > ZINC03021449 > 23.5341 > 8.82161e-05 > 1 > ZINC03021449-615 $$$$ ZINC03021449 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.1634 9.9516 1.6360 C 0 0 0 0 0 0 -0.1480 9.5100 0.1818 C 0 0 0 0 0 0 -0.1550 10.4220 -0.8945 C 0 0 0 0 0 0 -0.1391 9.8536 -2.1840 C 0 0 0 0 0 0 -0.1432 10.6246 -3.3114 O 0 0 0 0 0 0 -0.1185 8.5258 -2.3622 N 0 0 0 0 0 0 -0.1637 11.5527 -3.1414 H 0 0 0 0 0 0 -0.1142 7.7662 -1.2790 C 0 0 0 0 0 0 -0.1268 8.1799 -0.0171 N 0 0 0 0 0 0 -0.0894 6.0108 -1.5746 S 0 0 0 0 0 0 -0.0549 5.3403 0.1107 C 0 0 0 0 0 0 -0.0310 3.8250 0.0525 C 0 0 0 0 0 0 1.1982 3.1370 -0.0325 C 0 0 0 0 0 0 1.2182 1.7295 -0.0938 C 0 0 0 0 0 0 0.0093 1.0065 -0.0732 C 0 0 0 0 0 0 -1.2187 1.6905 0.0051 C 0 0 0 0 0 0 -1.2394 3.0967 0.0664 C 0 0 0 0 0 0 -2.9513 0.6545 0.0320 Br 0 0 0 0 0 0 -0.1772 11.8624 -0.6802 C 0 0 0 0 0 0 -0.1948 13.0056 -0.5141 N 0 0 0 0 0 0 -1.0585 10.5366 1.8488 H 0 0 0 0 0 0 -0.1552 9.0948 2.3109 H 0 0 0 0 0 0 0.7114 10.5624 1.8599 H 0 0 0 0 0 0 -0.9317 5.6835 0.6610 H 0 0 0 0 0 0 0.8259 5.7115 0.6359 H 0 0 0 0 0 0 2.1280 3.6877 -0.0579 H 0 0 0 0 0 0 2.1599 1.2043 -0.1609 H 0 0 0 0 0 0 0.0191 -0.0723 -0.1218 H 0 0 0 0 0 0 -2.1876 3.6112 0.1185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 19 1 0 0 0 3 4 1 0 0 0 4 6 2 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 19 20 3 0 0 0 M END > ZINC03021449 > -90.5304 > 7.48113e-05 > 1 > ZINC03021449-616 $$$$ ZINC03024401 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.8811 6.0869 -1.7724 C 0 0 0 0 0 0 0.9467 7.4314 -2.1844 C 0 0 0 0 0 0 0.1898 7.8752 -3.2855 C 0 0 0 0 0 0 -0.6379 6.9667 -3.9821 C 0 0 0 0 0 0 -0.7032 5.6217 -3.5674 C 0 0 0 0 0 0 0.0456 5.1753 -2.4585 C 0 0 0 0 0 0 -0.0588 3.8048 -2.1162 N 0 0 0 0 0 0 0.1321 3.1850 -0.9431 C 0 0 0 0 0 0 0.5766 3.7494 0.0608 O 0 0 0 0 0 0 -0.1560 1.6608 -0.9332 C 0 0 1 0 0 0 0.4006 1.2550 -1.7794 H 0 0 0 0 0 0 0.3820 0.9546 0.3417 C 0 0 0 0 0 0 -0.5545 1.0939 1.5331 C 0 0 0 0 0 0 -1.8468 1.4482 1.4193 C 0 0 0 0 0 0 -2.5202 1.7421 0.0884 C 0 0 0 0 0 0 -1.6613 1.2838 -1.1168 C 0 0 1 0 0 0 -1.7122 0.1959 -1.1532 H 0 0 0 0 0 0 -2.2772 1.7305 -2.4593 C 0 0 0 0 0 0 -1.4901 1.9958 -3.3979 O 0 0 0 0 0 0 -1.5694 7.4832 -5.3443 Cl 0 0 0 0 0 0 0.3003 9.5327 -3.7649 Cl 0 0 0 0 0 0 1.4793 5.7680 -0.9318 H 0 0 0 0 0 0 1.5823 8.1237 -1.6542 H 0 0 0 0 0 0 -1.3397 4.9258 -4.0987 H 0 0 0 0 0 0 -0.5501 3.1873 -2.7875 H 0 0 0 0 0 0 0.5263 -0.1073 0.1445 H 0 0 0 0 0 0 1.3611 1.3509 0.6134 H 0 0 0 0 0 0 -0.1370 0.8875 2.5067 H 0 0 0 0 0 0 -2.4596 1.5502 2.3022 H 0 0 0 0 0 0 -2.7249 2.8117 0.0253 H 0 0 0 0 0 0 -3.4875 1.2392 0.0586 H 0 0 0 0 0 0 -3.5187 1.8278 -2.5285 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03024401 > 10_S_8_16_12_11 > 16_R_18_10_15_17 > -22.5706 > 0.000122433 > 1 > 10_S_8_16_12_11 > 16_R_18_10_15_17 > 10_S_8_16_12_11 > 16_R_18_10_15_17 > ZINC03024401-617 $$$$ ZINC03029894 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.8070 0.3584 0.5702 C 0 0 0 0 0 0 2.4075 0.5141 0.6130 C 0 0 0 0 0 0 1.6057 0.0167 -0.4368 C 0 0 0 0 0 0 2.2154 -0.6481 -1.5237 C 0 0 0 0 0 0 3.6140 -0.8021 -1.5665 C 0 0 0 0 0 0 4.4096 -0.2989 -0.5202 C 0 0 0 0 0 0 4.1959 -1.4361 -2.6119 F 0 0 0 0 0 0 0.0877 0.1791 -0.3906 C 0 0 0 0 0 0 -0.5665 0.8418 -1.5444 N 0 0 0 0 0 0 -1.8523 0.3314 -1.9483 C 0 0 0 0 0 0 -2.7211 -0.2427 -0.9871 C 0 0 0 0 0 0 -3.9681 -0.7925 -1.3540 C 0 0 0 0 0 0 -4.3593 -0.7692 -2.7088 C 0 0 0 0 0 0 -3.5219 -0.1893 -3.6793 C 0 0 0 0 0 0 -2.2859 0.3644 -3.2980 C 0 0 0 0 0 0 -1.2892 1.1413 -4.5113 S 0 0 0 0 0 0 -0.5598 2.4313 -3.4829 C 0 0 0 0 0 0 0.0179 1.9059 -2.1657 C 0 0 0 0 0 0 0.9686 2.5309 -1.6918 O 0 0 0 0 0 0 -4.8665 -1.3955 -0.3089 C 0 0 0 0 0 0 -4.4759 -1.4013 0.8799 O 0 0 0 0 0 0 4.4170 0.7462 1.3724 H 0 0 0 0 0 0 1.9518 1.0248 1.4495 H 0 0 0 0 0 0 1.6128 -1.0397 -2.3303 H 0 0 0 0 0 0 5.4815 -0.4194 -0.5590 H 0 0 0 0 0 0 -0.1950 0.7245 0.5107 H 0 0 0 0 0 0 -0.2989 -0.8333 -0.2677 H 0 0 0 0 0 0 -2.4609 -0.2705 0.0613 H 0 0 0 0 0 0 -5.3141 -1.1928 -2.9873 H 0 0 0 0 0 0 -3.8376 -0.1608 -4.7110 H 0 0 0 0 0 0 -1.3241 3.1724 -3.2500 H 0 0 0 0 0 0 0.2216 2.9375 -4.0495 H 0 0 0 0 0 0 -5.9687 -1.8666 -0.6655 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03029894 > 14.2507 > 0.000112073 > 1 > ZINC03029894-618 $$$$ ZINC03035981 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -8.3416 -2.8227 -0.2628 C 0 0 0 0 0 0 -7.5708 -1.5161 -0.2579 C 0 0 0 0 0 0 -8.2636 -0.2907 -0.3359 C 0 0 0 0 0 0 -7.5578 0.9279 -0.3321 C 0 0 0 0 0 0 -6.1475 0.9427 -0.2503 C 0 0 0 0 0 0 -5.4609 -0.2909 -0.1735 C 0 0 0 0 0 0 -6.1608 -1.5124 -0.1767 C 0 0 0 0 0 0 -5.2731 -2.9917 -0.0798 Cl 0 0 0 0 0 0 -5.4103 2.2020 -0.2422 C 0 0 0 0 0 0 -5.7775 3.4986 -0.4713 C 0 0 0 0 0 0 -4.6033 4.2864 -0.3084 C 0 0 0 0 0 0 -3.5967 3.4195 0.0154 C 0 0 0 0 0 0 -4.0835 2.1505 0.0602 O 0 0 0 0 0 0 -2.2043 3.6274 0.2804 C 0 0 0 0 0 0 -1.1149 2.8333 0.1902 C 0 0 0 0 0 0 -1.0408 1.4660 -0.3502 C 0 0 0 0 0 0 -1.9391 0.8165 -0.8737 O 0 0 0 0 0 0 0.1929 0.9660 -0.2501 N 0 0 0 0 0 0 1.1126 1.7648 0.2557 C 0 0 0 0 0 0 2.2882 1.4439 0.3954 O 0 0 0 0 0 0 0.5060 3.3256 0.6985 S 0 0 0 0 0 0 -8.1421 -3.3817 0.6518 H 0 0 0 0 0 0 -9.4163 -2.6542 -0.3302 H 0 0 0 0 0 0 -8.0399 -3.4352 -1.1128 H 0 0 0 0 0 0 -9.3421 -0.2788 -0.3985 H 0 0 0 0 0 0 -8.1140 1.8525 -0.3901 H 0 0 0 0 0 0 -4.3810 -0.3129 -0.1179 H 0 0 0 0 0 0 -6.7699 3.8333 -0.7305 H 0 0 0 0 0 0 -4.5079 5.3565 -0.4192 H 0 0 0 0 0 0 -2.0116 4.6041 0.6985 H 0 0 0 0 0 0 0.4114 0.0377 -0.5675 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M END > ZINC03035981 > -20.9968 > 5.95065e-05 > 1 > ZINC03035981-619 $$$$ ZINC03069892 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 4.8015 2.1738 0.1723 C 0 0 0 0 0 0 3.3914 2.4450 -0.1191 N 0 0 0 0 0 0 2.8029 3.5407 0.6584 C 0 0 0 0 0 0 2.7014 1.6297 -0.9558 C 0 0 0 0 0 0 3.1838 0.5849 -1.3894 O 0 0 0 0 0 0 1.3106 1.9781 -1.3440 C 0 0 0 0 0 0 0.2029 1.1947 -1.5181 C 0 0 0 0 0 0 -0.8863 2.0202 -1.9392 C 0 0 0 0 0 0 -0.3947 3.2955 -2.0428 C 0 0 0 0 0 0 0.9393 3.2601 -1.6942 N 0 0 0 0 0 0 1.5680 4.0513 -1.7012 H 0 0 0 0 0 0 -2.2978 1.5731 -2.2312 C 0 0 1 0 0 0 -2.2847 0.4933 -2.3841 H 0 0 0 0 0 0 -3.2280 1.8969 -1.0636 C 0 0 0 0 0 0 -3.9558 3.1100 -1.0623 C 0 0 0 0 0 0 -4.8085 3.4366 0.0097 C 0 0 0 0 0 0 -4.9398 2.5528 1.0955 C 0 0 0 0 0 0 -4.2189 1.3450 1.1072 C 0 0 0 0 0 0 -3.3645 1.0129 0.0370 C 0 0 0 0 0 0 -2.5022 -0.4842 0.1131 Cl 0 0 0 0 0 0 -5.9813 2.9508 2.4115 Cl 0 0 0 0 0 0 -2.7406 2.1314 -3.4506 O 0 0 0 0 0 0 5.3456 1.8928 -0.7316 H 0 0 0 0 0 0 5.3092 3.0421 0.5931 H 0 0 0 0 0 0 4.8862 1.3503 0.8825 H 0 0 0 0 0 0 1.7750 3.3221 0.9535 H 0 0 0 0 0 0 3.3551 3.7162 1.5824 H 0 0 0 0 0 0 2.8120 4.4671 0.0845 H 0 0 0 0 0 0 0.1804 0.1270 -1.3492 H 0 0 0 0 0 0 -0.8823 4.2137 -2.3407 H 0 0 0 0 0 0 -3.8589 3.7953 -1.8919 H 0 0 0 0 0 0 -5.3615 4.3646 -0.0007 H 0 0 0 0 0 0 -4.3205 0.6689 1.9430 H 0 0 0 0 0 0 -2.1017 1.8969 -4.1063 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 22 34 1 0 0 0 M END > ZINC03069892 > 12_S_22_14_8_13 > 23.8634 > 0.000104058 > 1 > 12_S_22_14_8_13 > 12_S_22_14_8_13 > ZINC03069892-620 $$$$ ZINC03075641 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.3065 -1.5852 3.9221 C 0 0 0 0 0 0 1.2883 -1.7547 2.4141 C 0 0 0 0 0 0 0.5962 -0.8233 1.6123 C 0 0 0 0 0 0 0.5696 -0.9630 0.2070 C 0 0 0 0 0 0 1.2252 -2.0583 -0.3912 C 0 0 0 0 0 0 1.9174 -2.9899 0.4044 C 0 0 0 0 0 0 1.9525 -2.8391 1.8022 C 0 0 0 0 0 0 2.6302 -3.7535 2.5506 O 0 0 0 0 0 0 -0.0737 -0.0814 -0.5781 N 0 0 0 0 0 0 -0.3522 1.6012 -0.3312 S 0 0 0 0 0 0 -0.6854 2.1208 -1.6644 O 0 0 0 0 0 0 -1.2927 1.7003 0.7942 O 0 0 0 0 0 0 1.2556 2.2247 0.1580 C 0 0 0 0 0 0 1.5050 2.5541 1.5055 C 0 0 0 0 0 0 2.7794 3.0245 1.8831 C 0 0 0 0 0 0 3.7945 3.1637 0.9152 C 0 0 0 0 0 0 3.5393 2.8362 -0.4317 C 0 0 0 0 0 0 2.2662 2.3651 -0.8134 C 0 0 0 0 0 0 5.6183 3.8339 1.4600 Br 0 0 0 0 0 0 0.8532 -2.4503 4.4070 H 0 0 0 0 0 0 2.3306 -1.4779 4.2809 H 0 0 0 0 0 0 0.7491 -0.6999 4.2298 H 0 0 0 0 0 0 0.0722 -0.0071 2.0866 H 0 0 0 0 0 0 1.2131 -2.1932 -1.4626 H 0 0 0 0 0 0 2.4233 -3.8246 -0.0587 H 0 0 0 0 0 0 2.5746 -3.5874 3.4781 H 0 0 0 0 0 0 -0.2325 -0.3604 -1.5321 H 0 0 0 0 0 0 0.7195 2.4439 2.2390 H 0 0 0 0 0 0 2.9822 3.2796 2.9130 H 0 0 0 0 0 0 4.3219 2.9474 -1.1681 H 0 0 0 0 0 0 2.0561 2.1105 -1.8421 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03075641 > -23.1865 > 6.5195e-05 > 1 > ZINC03075641-621 $$$$ ZINC03100220 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.6828 -4.9062 0.0288 C 0 0 0 0 0 0 -4.8477 -4.1232 0.0530 C 0 0 0 0 0 0 -4.7191 -2.7254 0.0407 C 0 0 0 0 0 0 -3.5293 -2.0953 0.0070 N 0 0 0 0 0 0 -2.3992 -2.8470 -0.0171 C 0 0 0 0 0 0 -2.4392 -4.2566 -0.0067 C 0 0 0 0 0 0 -1.0728 -2.1283 -0.0558 C 0 0 0 0 0 0 0.0073 -2.7237 -0.0696 O 0 0 0 0 0 0 -1.1563 -0.7944 -0.0755 N 0 0 0 0 0 0 -0.0242 0.0170 -0.1196 N 0 0 0 0 0 0 -0.1011 1.3994 -0.0592 C 0 0 0 0 0 0 -1.1997 2.1487 0.0637 C 0 0 0 0 0 0 -0.8820 3.6135 0.1807 C 0 0 0 0 0 0 0.6522 3.6314 0.3549 C 0 0 0 0 0 0 1.1657 2.2309 -0.0807 C 0 0 2 0 0 0 1.8975 1.8417 0.6274 H 0 0 0 0 0 0 1.7800 2.2464 -1.4954 C 0 0 0 0 0 0 1.3707 3.0195 -2.3669 O 0 0 0 0 0 0 2.9297 1.2604 -1.7580 C 0 0 0 0 0 0 3.3408 1.3310 -3.0254 F 0 0 0 0 0 0 3.9589 1.5467 -0.9591 F 0 0 0 0 0 0 2.5336 0.0112 -1.5058 F 0 0 0 0 0 0 -3.7417 -5.9848 0.0371 H 0 0 0 0 0 0 -5.8241 -4.5836 0.0803 H 0 0 0 0 0 0 -5.5958 -2.0949 0.0586 H 0 0 0 0 0 0 -1.5204 -4.8268 -0.0265 H 0 0 0 0 0 0 -2.0687 -0.3572 -0.0691 H 0 0 0 0 0 0 0.8581 -0.4856 -0.1753 H 0 0 0 0 0 0 -2.2169 1.7864 0.1007 H 0 0 0 0 0 0 -1.3952 4.0674 1.0291 H 0 0 0 0 0 0 -1.1907 4.1251 -0.7321 H 0 0 0 0 0 0 0.8959 3.7851 1.4068 H 0 0 0 0 0 0 1.1092 4.4571 -0.1937 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M END > ZINC03100220 > 15_S_17_11_14_16 > 25.9897 > 0.000116597 > 1 > 15_S_17_11_14_16 > 15_S_17_11_14_16 > ZINC03100220-622 $$$$ ZINC03102042 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.7874 2.4155 0.0431 C 0 0 0 0 0 0 -0.0888 1.3022 -0.0160 O 0 0 0 0 0 0 0.4262 0.0657 0.0344 C 0 0 0 0 0 0 1.6305 -0.1680 0.1298 O 0 0 0 0 0 0 -0.6281 -0.8299 -0.0405 N 0 0 0 0 0 0 -0.6757 -2.1951 -0.0324 C 0 0 0 0 0 0 0.4291 -2.9135 0.0656 N 0 0 0 0 0 0 0.3136 -4.2492 0.0688 C 0 0 0 0 0 0 -0.9343 -4.8899 -0.0299 C 0 0 0 0 0 0 -2.0349 -4.0211 -0.1295 C 0 0 0 0 0 0 -1.8988 -2.6844 -0.1288 N 0 0 0 0 0 0 -3.6386 -4.6506 -0.2650 Cl 0 0 0 0 0 0 -1.0771 -6.3557 -0.0293 C 0 0 0 0 0 0 -1.5100 -7.0358 1.1306 C 0 0 0 0 0 0 -1.6476 -8.4370 1.1320 C 0 0 0 0 0 0 -1.3525 -9.1752 -0.0289 C 0 0 0 0 0 0 -0.9198 -8.5084 -1.1899 C 0 0 0 0 0 0 -0.7836 -7.1071 -1.1889 C 0 0 0 0 0 0 1.7657 -5.1761 0.2056 Cl 0 0 0 0 0 0 0.2166 3.3425 -0.0090 H 0 0 0 0 0 0 1.3536 2.4147 0.9755 H 0 0 0 0 0 0 1.4911 2.4002 -0.7902 H 0 0 0 0 0 0 -1.5248 -0.3828 -0.1154 H 0 0 0 0 0 0 -1.7404 -6.4858 2.0320 H 0 0 0 0 0 0 -1.9795 -8.9458 2.0254 H 0 0 0 0 0 0 -1.4570 -10.2507 -0.0287 H 0 0 0 0 0 0 -0.6911 -9.0721 -2.0828 H 0 0 0 0 0 0 -0.4491 -6.6124 -2.0898 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC03102042 > -101.513 > 4.64373e-05 > 1 > ZINC03102042-623 $$$$ ZINC03108026 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.0370 1.1675 0.4572 C 0 0 0 0 0 0 -1.2133 1.8128 0.5324 C 0 0 0 0 0 0 -1.3471 3.1392 0.0865 C 0 0 0 0 0 0 -0.2303 3.8161 -0.4346 C 0 0 0 0 0 0 1.0184 3.1667 -0.5072 C 0 0 0 0 0 0 1.1740 1.8319 -0.0625 C 0 0 0 0 0 0 2.4876 1.1533 -0.1286 C 0 0 0 0 0 0 3.7083 1.8428 0.0437 C 0 0 0 0 0 0 4.9134 1.1098 -0.0412 C 0 0 0 0 0 0 4.7887 -0.2710 -0.3161 C 0 0 0 0 0 0 3.5934 -0.8849 -0.4643 N 0 0 0 0 0 0 2.4614 -0.1805 -0.3695 N 0 0 0 0 0 0 6.0148 -1.1592 -0.4326 C 0 0 0 0 0 0 7.3070 -0.3988 -0.7962 C 0 0 0 0 0 0 7.3478 1.0188 -0.2542 C 0 0 0 0 0 0 6.2519 1.7231 0.0937 C 0 0 0 0 0 0 6.2883 3.0067 0.6252 N 0 0 0 0 0 0 7.5463 3.5556 0.9292 O 0 0 0 0 0 0 -3.1351 4.0699 0.1929 Br 0 0 0 0 0 0 0.1254 0.1469 0.8032 H 0 0 0 0 0 0 -2.0709 1.2907 0.9307 H 0 0 0 0 0 0 -0.3369 4.8333 -0.7819 H 0 0 0 0 0 0 1.8591 3.7006 -0.9244 H 0 0 0 0 0 0 3.7069 2.9038 0.2299 H 0 0 0 0 0 0 6.1430 -1.6411 0.5369 H 0 0 0 0 0 0 5.8309 -1.9578 -1.1523 H 0 0 0 0 0 0 8.1789 -0.9568 -0.4544 H 0 0 0 0 0 0 7.3898 -0.3204 -1.8806 H 0 0 0 0 0 0 8.3322 1.4559 -0.1661 H 0 0 0 0 0 0 5.5574 3.3312 1.2475 H 0 0 0 0 0 0 7.7625 4.1394 0.2145 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03108026 > 29.8809 > 9.02172e-05 > 1 > ZINC03108026-624 $$$$ ZINC03128447 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.0441 0.1581 0.3291 C 0 0 0 0 0 0 -0.6617 0.7480 1.5082 N 0 0 0 0 0 0 0.0326 1.3099 2.5049 C 0 0 0 0 0 0 1.2600 1.3729 2.4937 O 0 0 0 0 0 0 -0.7498 1.8137 3.6545 C 0 0 0 0 0 0 -0.5669 1.7490 5.0172 C 0 0 0 0 0 0 -1.5837 2.4039 5.7726 C 0 0 0 0 0 0 -2.5293 2.9951 4.9759 C 0 0 0 0 0 0 -2.1863 2.7441 3.2826 S 0 0 0 0 0 0 0.4040 1.1156 5.7151 O 0 0 0 0 0 0 1.6986 1.5456 5.5647 C 0 0 0 0 0 0 2.0232 2.8589 5.9740 C 0 0 0 0 0 0 3.3370 3.3432 5.8491 C 0 0 0 0 0 0 4.3380 2.5136 5.3188 C 0 0 0 0 0 0 4.0276 1.2036 4.9187 C 0 0 0 0 0 0 2.7116 0.6947 5.0358 C 0 0 0 0 0 0 2.4360 -0.6922 4.5893 N 0 3 0 0 0 0 3.3655 -1.3336 4.1059 O 0 0 0 0 0 0 1.3153 -1.1692 4.7382 O 0 5 0 0 0 0 5.6040 2.9758 5.1999 F 0 0 0 0 0 0 0.6214 -0.6591 0.6124 H 0 0 0 0 0 0 0.5417 0.9021 -0.2129 H 0 0 0 0 0 0 -0.8051 -0.2370 -0.3435 H 0 0 0 0 0 0 -1.6652 0.7041 1.5964 H 0 0 0 0 0 0 -1.5811 2.4160 6.8531 H 0 0 0 0 0 0 -3.4022 3.5581 5.2747 H 0 0 0 0 0 0 1.2570 3.5010 6.3825 H 0 0 0 0 0 0 3.5808 4.3492 6.1571 H 0 0 0 0 0 0 4.8151 0.5876 4.5110 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC03128447 > 9.71062 > 8.81609e-05 > 1 > ZINC03128447-625 $$$$ ZINC03137707 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.1158 2.2937 -0.3254 C 0 0 0 0 0 0 -0.0751 0.4882 -0.4173 S 0 0 0 0 0 0 0.4216 -0.1200 0.8228 O 0 0 0 0 0 0 -1.4089 0.1778 -0.9432 O 0 0 0 0 0 0 1.0165 0.0423 -1.6637 N 0 0 0 0 0 0 2.3622 0.0237 -1.7058 C 0 0 0 0 0 0 3.1578 0.3788 -0.5923 C 0 0 0 0 0 0 4.5624 0.3182 -0.6695 C 0 0 0 0 0 0 5.1859 -0.1048 -1.8574 C 0 0 0 0 0 0 4.4025 -0.4580 -2.9715 C 0 0 0 0 0 0 2.9965 -0.3804 -2.9050 C 0 0 0 0 0 0 2.0332 -0.8080 -4.3299 S 0 0 0 0 0 0 2.3478 0.5832 -5.3884 C 0 0 0 0 0 0 1.5663 1.7575 -5.2979 C 0 0 0 0 0 0 1.8691 2.8247 -6.1636 C 0 0 0 0 0 0 2.8604 2.7867 -7.0752 N 0 0 0 0 0 0 3.5885 1.6567 -7.1676 C 0 0 0 0 0 0 3.3770 0.5274 -6.3556 C 0 0 0 0 0 0 4.3606 -0.8775 -6.5790 Cl 0 0 0 0 0 0 0.2565 1.9178 -4.1819 Cl 0 0 0 0 0 0 1.1396 2.5384 -0.0569 H 0 0 0 0 0 0 -0.1417 2.7237 -1.2907 H 0 0 0 0 0 0 -0.5665 2.6660 0.4360 H 0 0 0 0 0 0 0.5660 -0.3427 -2.4827 H 0 0 0 0 0 0 2.7090 0.6825 0.3411 H 0 0 0 0 0 0 5.1601 0.5816 0.1915 H 0 0 0 0 0 0 6.2636 -0.1662 -1.9121 H 0 0 0 0 0 0 4.8880 -0.7930 -3.8752 H 0 0 0 0 0 0 1.2957 3.7393 -6.1237 H 0 0 0 0 0 0 4.3663 1.6525 -7.9171 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 M END > ZINC03137707 > -71.5687 > 8.48721e-05 > 1 > ZINC03137707-626 $$$$ ZINC03153234 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 9.8363 5.0991 -0.3009 C 0 0 0 0 0 0 8.6791 5.8205 -0.6977 O 0 0 0 0 0 0 7.4344 5.2740 -0.4576 C 0 0 0 0 0 0 7.2614 3.9480 0.0171 C 0 0 0 0 0 0 5.9753 3.4114 0.2156 C 0 0 0 0 0 0 4.8296 4.1848 -0.0684 C 0 0 0 0 0 0 4.9973 5.5088 -0.5224 C 0 0 0 0 0 0 6.2820 6.0637 -0.7188 C 0 0 0 0 0 0 6.3852 7.4565 -1.1978 N 0 3 0 0 0 0 5.5621 7.8294 -2.0290 O 0 0 0 0 0 0 7.2522 8.1837 -0.7243 O 0 5 0 0 0 0 3.4465 3.6418 0.1512 C 0 0 0 0 0 0 2.5471 4.3913 0.5238 O 0 0 0 0 0 0 3.2991 2.3532 -0.1995 N 0 0 0 0 0 0 2.1708 1.5127 -0.0530 C 0 0 0 0 0 0 2.1888 0.3348 -0.8304 C 0 0 0 0 0 0 1.1161 -0.5724 -0.7376 C 0 0 0 0 0 0 0.0577 -0.2855 0.1383 C 0 0 0 0 0 0 0.1230 0.9019 0.8865 C 0 0 0 0 0 0 1.1544 1.7660 0.7987 N 0 0 0 0 0 0 -1.2797 -1.3643 0.2911 Cl 0 0 0 0 0 0 10.7201 5.7077 -0.4927 H 0 0 0 0 0 0 9.8201 4.8709 0.7658 H 0 0 0 0 0 0 9.9448 4.1748 -0.8696 H 0 0 0 0 0 0 8.1068 3.3147 0.2388 H 0 0 0 0 0 0 5.8816 2.4063 0.6019 H 0 0 0 0 0 0 4.1249 6.1178 -0.7193 H 0 0 0 0 0 0 4.1052 1.9394 -0.6321 H 0 0 0 0 0 0 3.0019 0.1184 -1.5071 H 0 0 0 0 0 0 1.1057 -1.4755 -1.3299 H 0 0 0 0 0 0 -0.6655 1.1627 1.5770 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC03153234 > 4.4056 > 8.41234e-05 > 1 > ZINC03153234-627 $$$$ ZINC03154254 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 4.5039 -0.0184 0.4828 C 0 0 0 0 0 0 4.7377 1.4497 0.1649 C 0 0 0 0 0 0 6.0612 1.9363 0.1150 C 0 0 0 0 0 0 6.3123 3.2893 -0.1756 C 0 0 0 0 0 0 5.2386 4.1636 -0.4186 C 0 0 0 0 0 0 3.9151 3.6873 -0.3711 C 0 0 0 0 0 0 3.6506 2.3267 -0.0781 C 0 0 0 0 0 0 2.3379 1.7838 -0.0175 N 0 0 0 0 0 0 1.1363 2.3625 -0.1626 C 0 0 0 0 0 0 0.9032 3.5509 -0.3952 O 0 0 0 0 0 0 -0.0305 1.3629 -0.0050 C 0 0 0 0 0 0 0.1819 0.1620 0.1883 O 0 0 0 0 0 0 -1.2446 1.9170 -0.0939 N 0 0 0 0 0 0 -2.4285 1.1473 0.0222 N 0 0 0 0 0 0 -2.9149 0.5672 -1.0881 C 0 0 0 0 0 0 -2.4485 0.6912 -2.2214 O 0 0 0 0 0 0 -4.1513 -0.2692 -0.8210 C 0 0 0 0 0 0 -4.4984 -0.0633 0.9341 S 0 0 0 0 0 0 -3.1122 0.9757 1.1838 C 0 0 0 0 0 0 -2.7608 1.6541 2.6651 S 0 0 0 0 0 0 3.9861 -0.5106 -0.3411 H 0 0 0 0 0 0 5.4444 -0.5451 0.6463 H 0 0 0 0 0 0 3.9032 -0.1231 1.3868 H 0 0 0 0 0 0 6.8944 1.2739 0.3000 H 0 0 0 0 0 0 7.3280 3.6563 -0.2121 H 0 0 0 0 0 0 5.4276 5.2034 -0.6424 H 0 0 0 0 0 0 3.1221 4.3925 -0.5654 H 0 0 0 0 0 0 2.2635 0.7935 0.1729 H 0 0 0 0 0 0 -1.4042 2.9003 -0.2534 H 0 0 0 0 0 0 -3.9567 -1.3159 -1.0543 H 0 0 0 0 0 0 -4.9882 0.0812 -1.4246 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC03154254 > -27.2397 > 7.80228e-05 > 1 > ZINC03154254-628 $$$$ ZINC03171896 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.2031 1.5344 -1.3779 C 0 0 0 0 0 0 1.0526 2.0417 -0.6068 N 0 0 0 0 0 0 1.0035 3.4217 -0.2988 C 0 0 0 0 0 0 -0.0822 3.9446 0.3153 C 0 0 0 0 0 0 -1.2326 3.0932 0.6236 C 0 0 0 0 0 0 -1.0750 1.7473 0.4686 C 0 0 0 0 0 0 0.1413 1.1498 -0.1239 C 0 0 0 0 0 0 0.3680 -0.0615 -0.1962 O 0 0 0 0 0 0 -2.1209 0.7690 0.7793 C 0 0 0 0 0 0 -2.5618 -0.0906 0.0261 O 0 0 0 0 0 0 -2.6086 0.8583 2.0167 N 0 0 0 0 0 0 -2.5839 3.7160 1.0232 C 0 0 0 0 0 0 -2.7230 3.6787 2.3494 F 0 0 0 0 0 0 -2.7008 4.9834 0.6372 F 0 0 0 0 0 0 -3.6229 3.0909 0.4703 F 0 0 0 0 0 0 -0.0296 5.5995 0.8371 Cl 0 0 0 0 0 0 2.1717 4.2700 -0.6094 C 0 0 0 0 0 0 2.1604 5.0903 -1.7571 C 0 0 0 0 0 0 3.2853 5.8792 -2.0665 C 0 0 0 0 0 0 4.4218 5.8442 -1.2346 C 0 0 0 0 0 0 4.4356 5.0190 -0.0928 C 0 0 0 0 0 0 3.3122 4.2290 0.2199 C 0 0 0 0 0 0 1.9930 0.5924 -1.8876 H 0 0 0 0 0 0 2.5045 2.2254 -2.1649 H 0 0 0 0 0 0 3.0558 1.3705 -0.7188 H 0 0 0 0 0 0 -2.2841 1.5427 2.6810 H 0 0 0 0 0 0 -3.3283 0.1965 2.2651 H 0 0 0 0 0 0 1.2914 5.1187 -2.3986 H 0 0 0 0 0 0 3.2764 6.5118 -2.9423 H 0 0 0 0 0 0 5.2839 6.4507 -1.4729 H 0 0 0 0 0 0 5.3086 4.9921 0.5432 H 0 0 0 0 0 0 3.3280 3.5958 1.0951 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M END > ZINC03171896 > 6.56471 > 8.69387e-05 > 1 > ZINC03171896-629 $$$$ ZINC03176926 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 5.7183 -1.2873 -1.7421 C 0 0 0 0 0 0 4.5760 -0.5074 -1.1247 C 0 0 0 0 0 0 4.8294 0.6923 -0.4315 C 0 0 0 0 0 0 3.7664 1.4129 0.1461 C 0 0 0 0 0 0 2.4356 0.9507 0.0392 C 0 0 0 0 0 0 2.1934 -0.2627 -0.6490 C 0 0 0 0 0 0 3.2548 -0.9851 -1.2279 C 0 0 0 0 0 0 1.4304 1.6771 0.5831 N 0 0 0 0 0 0 0.2291 0.9942 0.8440 O 0 0 0 0 0 0 1.1935 3.3973 0.5459 S 0 0 0 0 0 0 -0.2575 3.5538 0.7459 O 0 0 0 0 0 0 2.1650 3.9729 1.4868 O 0 0 0 0 0 0 1.6212 3.8446 -1.1370 C 0 0 0 0 0 0 2.8561 4.4678 -1.4086 C 0 0 0 0 0 0 3.1921 4.7979 -2.7375 C 0 0 0 0 0 0 2.2956 4.5052 -3.7854 C 0 0 0 0 0 0 1.0609 3.8838 -3.5081 C 0 0 0 0 0 0 0.7209 3.5519 -2.1806 C 0 0 0 0 0 0 2.7103 4.9076 -5.4092 Cl 0 0 0 0 0 0 6.1121 -2.0080 -1.0250 H 0 0 0 0 0 0 5.3860 -1.8303 -2.6274 H 0 0 0 0 0 0 6.5289 -0.6221 -2.0411 H 0 0 0 0 0 0 5.8399 1.0621 -0.3328 H 0 0 0 0 0 0 3.9861 2.3221 0.6865 H 0 0 0 0 0 0 1.1886 -0.6482 -0.7434 H 0 0 0 0 0 0 3.0469 -1.9089 -1.7484 H 0 0 0 0 0 0 -0.3830 1.7078 1.0234 H 0 0 0 0 0 0 3.5379 4.6874 -0.5995 H 0 0 0 0 0 0 4.1367 5.2748 -2.9558 H 0 0 0 0 0 0 0.3776 3.6615 -4.3150 H 0 0 0 0 0 0 -0.2210 3.0719 -1.9565 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03176926 > 16.1879 > 0.000146659 > 1 > ZINC03176926-630 $$$$ ZINC03219905 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.9048 4.2766 0.9298 C 0 0 0 0 0 0 3.8086 3.4123 0.6884 O 0 0 0 0 0 0 3.6141 2.3556 1.4981 C 0 0 0 0 0 0 4.3469 2.0878 2.4520 O 0 0 0 0 0 0 2.4221 1.5410 1.1211 C 0 0 0 0 0 0 1.6075 1.8724 0.0115 C 0 0 0 0 0 0 0.4895 1.0804 -0.3176 C 0 0 0 0 0 0 0.1717 -0.0592 0.4468 C 0 0 0 0 0 0 0.9697 -0.3838 1.5632 C 0 0 0 0 0 0 2.0882 0.4058 1.8939 C 0 0 0 0 0 0 -1.0044 -0.8628 0.0970 C 0 0 0 0 0 0 -1.0565 -2.1970 -0.1011 C 0 0 0 0 0 0 -0.0095 -3.2218 -0.1704 C 0 0 0 0 0 0 1.3969 -3.1609 -0.1146 C 0 0 0 0 0 0 2.1237 -4.3686 -0.2266 C 0 0 0 0 0 0 1.4542 -5.6039 -0.4040 C 0 0 0 0 0 0 0.0445 -5.6502 -0.4818 C 0 0 0 0 0 0 -0.6526 -4.4356 -0.3653 C 0 0 0 0 0 0 -2.0282 -4.2037 -0.4445 N 0 0 0 0 0 0 -2.3188 -2.9019 -0.3185 C 0 0 0 0 0 0 -3.4538 -2.4368 -0.3781 O 0 0 0 0 0 0 2.3663 -7.0609 -0.5404 Cl 0 0 0 0 0 0 5.8490 3.7342 0.8640 H 0 0 0 0 0 0 4.9183 5.0760 0.1893 H 0 0 0 0 0 0 4.8318 4.7293 1.9196 H 0 0 0 0 0 0 1.8284 2.7363 -0.5986 H 0 0 0 0 0 0 -0.1225 1.3484 -1.1670 H 0 0 0 0 0 0 0.7250 -1.2430 2.1714 H 0 0 0 0 0 0 2.6901 0.1374 2.7512 H 0 0 0 0 0 0 -1.9391 -0.3178 0.0935 H 0 0 0 0 0 0 1.9197 -2.2236 -0.0049 H 0 0 0 0 0 0 3.2030 -4.3491 -0.1834 H 0 0 0 0 0 0 -0.4698 -6.5877 -0.6327 H 0 0 0 0 0 0 -2.7152 -4.9230 -0.6032 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 M END > ZINC03219905 > 22.41 > 0.000113077 > 1 > ZINC03219905-631 $$$$ ZINC03235935 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.7149 -0.3681 0.1094 C 0 0 0 0 0 0 -2.5889 1.1393 -0.0815 C 0 0 0 0 0 0 -3.5710 1.7722 -0.4661 O 0 0 0 0 0 0 -1.2717 1.7719 0.2100 C 0 0 0 0 0 0 -0.1822 1.0321 0.7260 C 0 0 0 0 0 0 1.0426 1.6706 0.9966 C 0 0 0 0 0 0 1.1947 3.0481 0.7538 C 0 0 0 0 0 0 0.1185 3.8015 0.2276 C 0 0 0 0 0 0 -1.1087 3.1550 -0.0298 C 0 0 0 0 0 0 0.1789 5.1985 -0.0298 N 0 0 0 0 0 0 1.2526 6.0053 -0.1218 C 0 0 0 0 0 0 2.4152 5.6131 -0.1248 O 0 0 0 0 0 0 0.9608 7.4336 -0.3249 C 0 0 0 0 0 0 1.4594 8.3790 -1.1893 C 0 0 0 0 0 0 0.8728 9.6280 -1.0004 N 0 0 0 0 0 0 0.0640 9.4225 -0.0023 C 0 0 0 0 0 0 0.0607 8.1254 0.4813 N 0 0 0 0 0 0 -0.7559 7.8553 1.5477 C 0 0 0 0 0 0 -1.4924 8.9204 1.9930 C 0 0 0 0 0 0 -1.0910 10.3014 0.9941 S 0 0 0 0 0 0 2.6201 8.1239 -2.4035 Cl 0 0 0 0 0 0 -2.5591 -0.6329 1.1547 H 0 0 0 0 0 0 -3.7102 -0.7007 -0.1847 H 0 0 0 0 0 0 -1.9830 -0.8912 -0.5052 H 0 0 0 0 0 0 -0.2650 -0.0264 0.9250 H 0 0 0 0 0 0 1.8725 1.1036 1.3936 H 0 0 0 0 0 0 2.1474 3.5022 0.9830 H 0 0 0 0 0 0 -1.9414 3.7203 -0.4257 H 0 0 0 0 0 0 -0.7069 5.6361 -0.2235 H 0 0 0 0 0 0 -0.7683 6.8647 1.9813 H 0 0 0 0 0 0 -2.2031 9.0026 2.8055 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 16 20 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 M END > ZINC03235935 > 14.833 > 0.000112211 > 1 > ZINC03235935-632 $$$$ ZINC03236090 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.4187 -0.6861 0.5177 C 0 0 0 0 0 0 -0.1363 0.0936 0.3273 C 0 0 0 0 0 0 -0.1417 1.4898 0.2809 C 0 0 0 0 0 0 1.0780 2.1808 0.0952 C 0 0 0 0 0 0 2.2666 1.4036 -0.0381 C 0 0 0 0 0 0 3.6263 2.0069 -0.2519 C 0 0 0 0 0 0 3.8232 3.2124 -0.3405 O 0 0 0 0 0 0 4.6458 1.1519 -0.3366 N 0 0 0 0 0 0 5.5585 1.5560 -0.4670 H 0 0 0 0 0 0 4.6021 -0.1866 -0.2716 C 0 0 0 0 0 0 5.6581 -0.8161 -0.3381 O 0 0 0 0 0 0 3.3846 -0.7740 -0.1117 N 0 0 0 0 0 0 2.1794 -0.0076 0.0235 C 0 0 0 0 0 0 0.9869 -0.6265 0.2024 N 0 0 0 0 0 0 3.3066 -2.2477 -0.1730 C 0 0 0 0 0 0 3.5010 -2.7944 -1.5797 C 0 0 0 0 0 0 2.4955 -2.5973 -2.5489 C 0 0 0 0 0 0 2.6670 -3.0890 -3.8574 C 0 0 0 0 0 0 3.8461 -3.7777 -4.2018 C 0 0 0 0 0 0 4.8534 -3.9740 -3.2371 C 0 0 0 0 0 0 4.6815 -3.4837 -1.9280 C 0 0 0 0 0 0 1.0557 3.7142 0.0476 C 0 0 0 0 0 0 -0.1878 4.1691 0.2154 F 0 0 0 0 0 0 1.7867 4.2341 1.0340 F 0 0 0 0 0 0 1.4683 4.1624 -1.1383 F 0 0 0 0 0 0 -1.9900 -0.7004 -0.4103 H 0 0 0 0 0 0 -1.2132 -1.7171 0.8084 H 0 0 0 0 0 0 -2.0317 -0.2312 1.2956 H 0 0 0 0 0 0 -1.0757 2.0236 0.3852 H 0 0 0 0 0 0 4.0651 -2.6733 0.4864 H 0 0 0 0 0 0 2.3695 -2.6408 0.2190 H 0 0 0 0 0 0 1.5885 -2.0707 -2.2865 H 0 0 0 0 0 0 1.8937 -2.9380 -4.5964 H 0 0 0 0 0 0 3.9790 -4.1542 -5.2056 H 0 0 0 0 0 0 5.7606 -4.4977 -3.5011 H 0 0 0 0 0 0 5.4641 -3.6269 -1.1964 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 14 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 13 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > ZINC03236090 > -76.2323 > 0.000120795 > 1 > ZINC03236090-633 $$$$ ZINC03245349 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.1285 -0.5697 0.0436 C 0 0 0 0 0 0 0.9153 -0.1128 -0.7134 C 0 0 0 0 0 0 0.4955 -0.7227 -1.9367 C 0 0 0 0 0 0 -0.6334 -0.1605 -2.4695 C 0 0 0 0 0 0 -1.2222 1.1437 -1.4824 S 0 0 0 0 0 0 0.0828 0.9198 -0.3330 C 0 0 0 0 0 0 0.1467 1.8025 0.8416 C 0 0 0 0 0 0 1.0263 1.7174 1.6986 O 0 0 0 0 0 0 -0.8462 2.7031 0.8812 O 0 0 0 0 0 0 -0.9191 3.6292 1.9603 C 0 0 0 0 0 0 -2.1324 4.5463 1.7790 C 0 0 0 0 0 0 -2.3571 5.4138 2.6186 O 0 0 0 0 0 0 -2.8873 4.3349 0.6875 N 0 0 0 0 0 0 -4.0595 4.9935 0.2277 C 0 0 0 0 0 0 -4.6944 6.0759 0.8869 C 0 0 0 0 0 0 -5.8559 6.6544 0.3386 C 0 0 0 0 0 0 -6.3922 6.1616 -0.8655 C 0 0 0 0 0 0 -5.7659 5.0867 -1.5248 C 0 0 0 0 0 0 -4.6055 4.5078 -0.9782 C 0 0 0 0 0 0 -4.0051 3.4736 -1.6148 F 0 0 0 0 0 0 -6.4604 7.6874 0.9693 F 0 0 0 0 0 0 1.8652 -0.9006 1.0486 H 0 0 0 0 0 0 2.6256 -1.4024 -0.4540 H 0 0 0 0 0 0 2.8584 0.2343 0.1419 H 0 0 0 0 0 0 1.0333 -1.5485 -2.3811 H 0 0 0 0 0 0 -1.1546 -0.4297 -3.3774 H 0 0 0 0 0 0 -1.0126 3.1031 2.9121 H 0 0 0 0 0 0 -0.0164 4.2413 2.0026 H 0 0 0 0 0 0 -2.5614 3.5789 0.0984 H 0 0 0 0 0 0 -4.3179 6.4849 1.8113 H 0 0 0 0 0 0 -7.2831 6.6112 -1.2787 H 0 0 0 0 0 0 -6.1722 4.7039 -2.4490 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 M END > ZINC03245349 > -11.8582 > 8.22428e-05 > 1 > ZINC03245349-634 $$$$ ZINC03249266 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.8579 8.6208 -4.5400 C 0 0 0 0 0 0 -1.8981 7.2067 -4.6632 O 0 0 0 0 0 0 -2.0632 6.4581 -3.5191 C 0 0 0 0 0 0 -2.0989 5.0600 -3.6713 C 0 0 0 0 0 0 -2.2643 4.2176 -2.5560 C 0 0 0 0 0 0 -2.3976 4.7518 -1.2526 C 0 0 0 0 0 0 -2.3617 6.1594 -1.1022 C 0 0 0 0 0 0 -2.1966 7.0023 -2.2192 C 0 0 0 0 0 0 -2.5797 3.7811 -0.0654 C 0 0 1 0 0 0 -3.8183 3.0488 -0.3345 N 0 0 0 0 0 0 -4.0871 1.7606 -0.0962 C 0 0 0 0 0 0 -5.2417 1.3590 -0.1959 O 0 0 0 0 0 0 -2.9277 0.9370 0.2221 C 0 0 0 0 0 0 -1.6748 1.4504 0.2439 C 0 0 0 0 0 0 -1.4568 2.8203 0.0041 N 0 0 0 0 0 0 -0.1290 3.2680 -0.0256 C 0 0 0 0 0 0 0.9339 2.4746 0.1987 C 0 0 0 0 0 0 0.7235 1.0737 0.4958 C 0 0 0 0 0 0 -0.5268 0.5804 0.5164 C 0 0 0 0 0 0 -3.2041 -0.4459 0.4643 C 0 0 0 0 0 0 -3.3490 -1.5776 0.6721 N 0 0 0 0 0 0 -2.7725 4.4724 1.3270 C 0 0 0 0 0 0 -1.7184 5.2164 1.6685 F 0 0 0 0 0 0 -3.8583 5.2505 1.3161 F 0 0 0 0 0 0 -2.9500 3.5566 2.2824 F 0 0 0 0 0 0 -1.0221 8.9432 -3.9175 H 0 0 0 0 0 0 -1.7233 9.0640 -5.5267 H 0 0 0 0 0 0 -2.7890 9.0119 -4.1276 H 0 0 0 0 0 0 -1.9961 4.6308 -4.6577 H 0 0 0 0 0 0 -2.2812 3.1469 -2.7043 H 0 0 0 0 0 0 -2.4581 6.6282 -0.1350 H 0 0 0 0 0 0 -2.1753 8.0684 -2.0513 H 0 0 0 0 0 0 -4.6096 3.6231 -0.5753 H 0 0 0 0 0 0 -0.0028 4.3188 -0.2484 H 0 0 0 0 0 0 1.9360 2.8783 0.1595 H 0 0 0 0 0 0 1.5666 0.4289 0.6995 H 0 0 0 0 0 0 -0.6582 -0.4698 0.7413 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 20 21 3 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 M END > ZINC03249266 > 9_R_15_10_22_6 > 35.9865 > 4.5857e-05 > 1 > 9_R_15_10_22_6 > 9_R_15_10_22_6 > ZINC03249266-635 $$$$ ZINC03260990 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 0.4194 2.7068 -1.4796 C 0 0 0 0 0 0 1.3471 3.4232 -0.7008 C 0 0 0 0 0 0 0.9189 4.1372 0.4376 C 0 0 0 0 0 0 -0.4721 4.0817 0.7462 C 0 0 0 0 0 0 -1.3646 3.3815 -0.0010 N 0 0 0 0 0 0 -0.9223 2.7213 -1.0824 C 0 0 0 0 0 0 -1.2326 4.8034 2.1876 S 0 0 0 0 0 0 -2.7169 5.5087 1.5432 C 0 0 0 0 0 0 -2.7402 6.6204 0.6643 C 0 0 0 0 0 0 -1.7478 7.4808 0.0529 C 0 0 0 0 0 0 -2.3048 8.4232 -0.7395 C 0 0 0 0 0 0 -4.0331 8.3979 -0.8324 S 0 0 0 0 0 0 -4.0600 7.0166 0.2749 C 0 0 0 0 0 0 -5.2273 6.4423 0.6821 N 0 0 0 0 0 0 -5.0181 5.4366 1.5270 C 0 0 0 0 0 0 -3.8703 4.9546 1.9828 N 0 0 0 0 0 0 -1.3286 9.3336 -1.3706 C 0 0 0 0 0 0 0.0061 8.9169 -0.7006 C 0 0 0 0 0 0 -0.2653 7.6089 0.0914 C 0 0 0 0 0 0 1.9596 4.8978 1.2215 C 0 0 0 0 0 0 1.6286 5.7957 2.0216 O 0 0 0 0 0 0 0.7378 2.1608 -2.3536 H 0 0 0 0 0 0 2.3887 3.4264 -0.9885 H 0 0 0 0 0 0 -1.6659 2.1818 -1.6500 H 0 0 0 0 0 0 -5.9067 4.9473 1.8977 H 0 0 0 0 0 0 -1.2983 9.1686 -2.4478 H 0 0 0 0 0 0 -1.5718 10.3795 -1.1829 H 0 0 0 0 0 0 0.8231 8.8053 -1.4138 H 0 0 0 0 0 0 0.3048 9.6902 0.0078 H 0 0 0 0 0 0 0.2155 6.7597 -0.3934 H 0 0 0 0 0 0 0.1167 7.6691 1.1118 H 0 0 0 0 0 0 3.1630 4.6387 0.9951 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03260990 > -23.348 > 9.40737e-05 > 1 > ZINC03260990-636 $$$$ ZINC03262755 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -3.8583 6.1332 -5.2211 C 0 0 0 0 0 0 -4.2239 6.8186 -4.0471 C 0 0 0 0 0 0 -3.8954 6.2817 -2.7867 C 0 0 0 0 0 0 -3.1905 5.0620 -2.6891 C 0 0 0 0 0 0 -2.8412 4.3708 -3.8738 C 0 0 0 0 0 0 -3.1705 4.9078 -5.1344 C 0 0 0 0 0 0 -2.8605 4.5009 -1.3365 C 0 0 0 0 0 0 -3.5910 4.6919 -0.3675 O 0 0 0 0 0 0 -1.7022 3.8400 -1.2596 N 0 0 0 0 0 0 -1.1044 3.3716 -0.0177 C 0 0 1 0 0 0 -1.6719 3.7499 0.8345 H 0 0 0 0 0 0 -1.1617 1.8611 0.0393 C 0 0 0 0 0 0 -0.0562 1.1144 0.0839 C 0 0 0 0 0 0 1.3216 1.7488 0.0446 C 0 0 2 0 0 0 1.3032 3.0932 -0.3811 O 0 0 0 0 0 0 0.3347 3.9316 0.0910 C 0 0 0 0 0 0 0.5667 5.1072 0.3597 O 0 0 0 0 0 0 2.2455 0.9899 -0.9469 C 0 0 0 0 0 0 1.7698 1.1110 -2.1871 F 0 0 0 0 0 0 3.4740 1.5062 -0.8820 F 0 0 0 0 0 0 2.2943 -0.3027 -0.6219 F 0 0 0 0 0 0 1.8671 1.6402 1.3424 O 0 0 0 0 0 0 -4.1129 6.5442 -6.1875 H 0 0 0 0 0 0 -4.7595 7.7549 -4.1110 H 0 0 0 0 0 0 -4.1836 6.8085 -1.8872 H 0 0 0 0 0 0 -2.3313 3.4197 -3.8276 H 0 0 0 0 0 0 -2.9017 4.3770 -6.0364 H 0 0 0 0 0 0 -1.1284 3.8347 -2.0871 H 0 0 0 0 0 0 -2.1394 1.4027 0.0708 H 0 0 0 0 0 0 -0.1146 0.0369 0.1408 H 0 0 0 0 0 0 2.8102 1.6752 1.2487 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 31 1 0 0 0 M END > ZINC03262755 > 10_S_9_16_12_11 > 14_S_15_22_18_13 > -2.62949 > 0.000105917 > 1 > 10_S_9_16_12_11 > 14_S_15_22_18_13 > 10_S_9_16_12_11 > 14_S_15_22_18_13 > ZINC03262755-637 $$$$ ZINC03262757 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.0680 6.4117 0.2134 C 0 0 0 0 0 0 2.2763 5.7337 -0.0359 C 0 0 0 0 0 0 2.2694 4.3439 -0.2668 C 0 0 0 0 0 0 1.0579 3.6188 -0.2407 C 0 0 0 0 0 0 -0.1543 4.3107 -0.0052 C 0 0 0 0 0 0 -0.1472 5.7009 0.2253 C 0 0 0 0 0 0 1.0704 2.1405 -0.5025 C 0 0 0 0 0 0 1.9146 1.6255 -1.2325 O 0 0 0 0 0 0 0.1484 1.4324 0.1547 N 0 0 0 0 0 0 0.1119 -0.0218 0.2096 C 0 0 2 0 0 0 1.0269 -0.4225 -0.2300 H 0 0 0 0 0 0 -1.0464 -0.5546 -0.6047 C 0 0 0 0 0 0 -1.8836 -1.4735 -0.1167 C 0 0 0 0 0 0 -1.7173 -2.0251 1.2894 C 0 0 2 0 0 0 -0.4646 -1.7241 1.8660 O 0 0 0 0 0 0 0.0584 -0.4787 1.6892 C 0 0 0 0 0 0 0.5746 0.1587 2.6057 O 0 0 0 0 0 0 -1.8412 -3.5736 1.2906 C 0 0 0 0 0 0 -0.8401 -4.1071 0.5899 F 0 0 0 0 0 0 -1.7975 -4.0139 2.5493 F 0 0 0 0 0 0 -3.0012 -3.9344 0.7399 F 0 0 0 0 0 0 -2.7666 -1.4900 2.0691 O 0 0 0 0 0 0 1.0734 7.4779 0.3887 H 0 0 0 0 0 0 3.2093 6.2784 -0.0533 H 0 0 0 0 0 0 3.1994 3.8282 -0.4636 H 0 0 0 0 0 0 -1.0986 3.7863 -0.0099 H 0 0 0 0 0 0 -1.0750 6.2243 0.4062 H 0 0 0 0 0 0 -0.4064 1.9287 0.8347 H 0 0 0 0 0 0 -1.1636 -0.1805 -1.6113 H 0 0 0 0 0 0 -2.7007 -1.8533 -0.7131 H 0 0 0 0 0 0 -2.9043 -2.0900 2.7908 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 31 1 0 0 0 M END > ZINC03262757 > 10_R_9_16_12_11 > 14_S_15_22_18_13 > -3.47533 > 6.91576e-05 > 1 > 10_R_9_16_12_11 > 14_S_15_22_18_13 > 10_R_9_16_12_11 > 14_S_15_22_18_13 > ZINC03262757-638 $$$$ ZINC03264202 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.0777 2.3783 1.9663 C 0 0 0 0 0 0 0.6594 2.3218 0.5796 N 0 0 0 0 0 0 0.3482 1.2506 -0.1664 C 0 0 0 0 0 0 -0.0033 1.5253 -1.4208 N 0 0 0 0 0 0 0.0833 2.8992 -1.5118 N 0 0 0 0 0 0 0.4782 3.3210 -0.3051 C 0 0 0 0 0 0 0.7498 5.0057 0.1377 S 0 0 0 0 0 0 0.3389 5.7953 -1.4588 C 0 0 0 0 0 0 0.4608 7.3198 -1.4732 C 0 0 0 0 0 0 0.2021 7.9265 -2.5086 O 0 0 0 0 0 0 0.8506 7.9050 -0.3290 N 0 0 0 0 0 0 1.0585 9.2734 -0.0117 C 0 0 0 0 0 0 0.8782 10.3503 -0.9148 C 0 0 0 0 0 0 1.1140 11.6733 -0.4915 C 0 0 0 0 0 0 1.5290 11.9311 0.8281 C 0 0 0 0 0 0 1.7095 10.8658 1.7286 C 0 0 0 0 0 0 1.4746 9.5439 1.3082 C 0 0 0 0 0 0 1.6492 8.5187 2.1778 F 0 0 0 0 0 0 1.8652 13.8290 1.4284 Br 0 0 0 0 0 0 2.0654 2.8356 2.0329 H 0 0 0 0 0 0 0.3683 2.9761 2.5392 H 0 0 0 0 0 0 1.1209 1.3744 2.3894 H 0 0 0 0 0 0 0.3782 0.2400 0.2148 H 0 0 0 0 0 0 0.9916 5.3952 -2.2356 H 0 0 0 0 0 0 -0.6831 5.5339 -1.7360 H 0 0 0 0 0 0 1.0240 7.2599 0.4316 H 0 0 0 0 0 0 0.5611 10.1938 -1.9343 H 0 0 0 0 0 0 0.9763 12.4938 -1.1808 H 0 0 0 0 0 0 2.0278 11.0620 2.7411 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 M END > ZINC03264202 > -23.8502 > 0.000103704 > 1 > ZINC03264202-639 $$$$ ZINC03267678 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 5.3171 8.1699 1.3424 C 0 0 0 0 0 0 4.1054 7.6027 0.5645 C 0 0 1 0 0 0 3.2291 8.1309 0.9416 H 0 0 0 0 0 0 4.1975 7.9515 -0.9328 C 0 0 0 0 0 0 4.1226 7.0128 -1.7608 O 0 0 0 0 0 0 3.9055 6.1383 0.7164 N 0 0 0 0 0 0 2.6587 5.6169 0.6305 C 0 0 0 0 0 0 1.6223 6.2830 0.7262 O 0 0 0 0 0 0 2.6595 4.1600 0.4741 C 0 0 0 0 0 0 1.5225 3.4477 0.3100 C 0 0 0 0 0 0 1.3578 1.9887 0.1857 C 0 0 0 0 0 0 2.2059 1.0601 0.8320 C 0 0 0 0 0 0 2.0148 -0.3250 0.6599 C 0 0 0 0 0 0 0.9762 -0.7970 -0.1635 C 0 0 0 0 0 0 0.1285 0.1183 -0.8136 C 0 0 0 0 0 0 0.3206 1.5028 -0.6391 C 0 0 0 0 0 0 0.7409 -2.4931 -0.3723 Cl 0 0 0 0 0 0 4.3208 3.5887 0.4841 S 0 0 0 0 0 0 4.8789 5.2176 0.6656 C 0 0 0 0 0 0 6.0893 5.4201 0.7819 O 0 0 0 0 0 0 5.3314 7.8266 2.3754 H 0 0 0 0 0 0 6.2642 7.9072 0.8708 H 0 0 0 0 0 0 5.2737 9.2594 1.3525 H 0 0 0 0 0 0 0.5946 4.0045 0.3108 H 0 0 0 0 0 0 2.9982 1.3960 1.4827 H 0 0 0 0 0 0 2.6647 -1.0264 1.1614 H 0 0 0 0 0 0 -0.6668 -0.2412 -1.4494 H 0 0 0 0 0 0 -0.3303 2.1970 -1.1517 H 0 0 0 0 0 0 4.3347 9.1584 -1.2202 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 6 19 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M CHG 1 29 -1 M END > ZINC03267678 > 2_S_6_4_1_3 > -28.6802 > 7.8149e-05 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC03267678-640 $$$$ ZINC03268170 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.0112 11.5698 -0.1849 C 0 0 0 0 0 0 3.0969 10.3593 0.7564 C 0 0 1 0 0 0 3.3504 10.6997 1.7610 H 0 0 0 0 0 0 1.7580 9.6099 0.8492 C 0 0 0 0 0 0 0.7454 10.2367 1.1540 O 0 0 0 0 0 0 1.7784 8.2936 0.5933 N 0 0 0 0 0 0 0.7037 7.3827 0.6068 C 0 0 0 0 0 0 0.9513 6.1059 0.3183 N 0 0 0 0 0 0 -0.1940 5.2971 0.3628 C 0 0 0 0 0 0 -1.3169 6.0195 0.6991 C 0 0 0 0 0 0 -0.9859 7.7102 0.9665 S 0 0 0 0 0 0 -0.0905 3.8602 0.0649 C 0 0 0 0 0 0 -1.2546 3.0841 -0.1292 C 0 0 0 0 0 0 -1.1593 1.7082 -0.4104 C 0 0 0 0 0 0 0.1037 1.0934 -0.4990 C 0 0 0 0 0 0 1.2839 1.8476 -0.3077 C 0 0 0 0 0 0 1.1717 3.2289 -0.0262 C 0 0 0 0 0 0 2.6105 1.2041 -0.3992 N 0 3 0 0 0 0 2.6548 0.0037 -0.6503 O 0 0 0 0 0 0 3.6067 1.8973 -0.2194 O 0 5 0 0 0 0 4.4315 9.2916 0.2198 Cl 0 0 0 0 0 0 2.2323 12.2644 0.1329 H 0 0 0 0 0 0 3.9533 12.1175 -0.2029 H 0 0 0 0 0 0 2.7843 11.2609 -1.2057 H 0 0 0 0 0 0 2.6773 7.9068 0.3487 H 0 0 0 0 0 0 -2.3276 5.6622 0.8130 H 0 0 0 0 0 0 -2.2322 3.5386 -0.0709 H 0 0 0 0 0 0 -2.0558 1.1233 -0.5598 H 0 0 0 0 0 0 0.1664 0.0362 -0.7156 H 0 0 0 0 0 0 2.0708 3.8093 0.1232 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03268170 > 2_S_21_4_1_3 > -15.2065 > 8.15002e-05 > 1 > 2_S_21_4_1_3 > 2_S_21_4_1_3 > ZINC03268170-641 $$$$ ZINC03268172 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.0161 11.5670 0.2635 C 0 0 0 0 0 0 3.0838 10.3677 -0.6934 C 0 0 2 0 0 0 3.3186 10.7199 -1.6985 H 0 0 0 0 0 0 1.7433 9.6194 -0.7700 C 0 0 0 0 0 0 0.7253 10.2498 -1.0484 O 0 0 0 0 0 0 1.7681 8.3002 -0.5301 N 0 0 0 0 0 0 0.6932 7.3895 -0.5343 C 0 0 0 0 0 0 0.9459 6.1094 -0.2656 N 0 0 0 0 0 0 -0.2003 5.3012 -0.2982 C 0 0 0 0 0 0 -1.3290 6.0275 -0.6049 C 0 0 0 0 0 0 -1.0028 7.7212 -0.8585 S 0 0 0 0 0 0 -0.0915 3.8609 -0.0193 C 0 0 0 0 0 0 -1.2519 3.0825 0.1873 C 0 0 0 0 0 0 -1.1517 1.7034 0.4504 C 0 0 0 0 0 0 0.1126 1.0875 0.5082 C 0 0 0 0 0 0 1.2892 1.8440 0.3037 C 0 0 0 0 0 0 1.1720 3.2285 0.0408 C 0 0 0 0 0 0 2.6172 1.1994 0.3629 N 0 3 0 0 0 0 2.6659 -0.0038 0.5989 O 0 0 0 0 0 0 3.6099 1.8948 0.1727 O 0 5 0 0 0 0 4.4280 9.2937 -0.1945 Cl 0 0 0 0 0 0 2.8081 11.2460 1.2847 H 0 0 0 0 0 0 3.9584 12.1144 0.2704 H 0 0 0 0 0 0 2.2315 12.2653 -0.0314 H 0 0 0 0 0 0 2.6714 7.9105 -0.3070 H 0 0 0 0 0 0 -2.3418 5.6716 -0.7041 H 0 0 0 0 0 0 -2.2304 3.5377 0.1526 H 0 0 0 0 0 0 -2.0454 1.1167 0.6096 H 0 0 0 0 0 0 0.1791 0.0279 0.7110 H 0 0 0 0 0 0 2.0683 3.8106 -0.1185 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 21 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03268172 > 2_R_21_4_1_3 > -15.2065 > 0.000101217 > 1 > 2_R_21_4_1_3 > 2_R_21_4_1_3 > ZINC03268172-642 $$$$ ZINC03269654 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.2034 3.6292 1.0196 C 0 0 0 0 0 0 -0.2486 2.1317 1.2778 C 0 0 0 0 0 0 -0.5635 1.6840 2.3798 O 0 0 0 0 0 0 0.0900 1.4158 0.1902 O 0 0 0 0 0 0 0.0435 0.0454 0.2492 C 0 0 0 0 0 0 1.2010 -0.6793 0.5985 C 0 0 0 0 0 0 1.1773 -2.0871 0.6174 C 0 0 0 0 0 0 0.0053 -2.7978 0.2761 C 0 0 0 0 0 0 -1.1449 -2.0617 -0.0860 C 0 0 0 0 0 0 -1.1305 -0.6538 -0.1090 C 0 0 0 0 0 0 -2.5536 0.2003 -0.5935 Cl 0 0 0 0 0 0 -0.0136 -4.2725 0.2875 C 0 0 0 0 0 0 -1.1254 -4.9808 0.7973 C 0 0 0 0 0 0 -1.1431 -6.3902 0.8054 C 0 0 0 0 0 0 -0.0488 -7.1248 0.3026 C 0 0 0 0 0 0 1.0632 -6.4230 -0.2074 C 0 0 0 0 0 0 1.0800 -5.0140 -0.2143 C 0 0 0 0 0 0 -0.0670 -8.6301 0.3096 C 0 0 0 0 0 0 0.9256 -9.2437 -0.1433 O 0 0 0 0 0 0 -0.9103 3.8945 0.2341 H 0 0 0 0 0 0 -0.4664 4.1761 1.9247 H 0 0 0 0 0 0 0.7970 3.9280 0.7085 H 0 0 0 0 0 0 2.1082 -0.1556 0.8595 H 0 0 0 0 0 0 2.0678 -2.6287 0.9032 H 0 0 0 0 0 0 -2.0478 -2.5835 -0.3672 H 0 0 0 0 0 0 -1.9749 -4.4490 1.1975 H 0 0 0 0 0 0 -1.9949 -6.9266 1.1989 H 0 0 0 0 0 0 1.9014 -6.9845 -0.5952 H 0 0 0 0 0 0 1.9421 -4.5082 -0.6208 H 0 0 0 0 0 0 -1.0737 -9.2160 0.7674 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03269654 > 1.48204 > 7.79139e-05 > 1 > ZINC03269654-643 $$$$ ZINC03269747 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -1.1728 1.6897 0.2279 C 0 0 0 0 0 0 -1.2544 3.0842 0.0552 C 0 0 0 0 0 0 -0.0827 3.8709 -0.0042 C 0 0 0 0 0 0 1.1733 3.2311 0.1108 C 0 0 0 0 0 0 1.2718 1.8312 0.2844 C 0 0 0 0 0 0 0.0841 1.0666 0.3418 C 0 0 0 0 0 0 2.5921 1.1790 0.4028 N 0 3 0 0 0 0 2.6242 -0.0381 0.5558 O 0 0 0 0 0 0 3.5956 1.8823 0.3422 O 0 5 0 0 0 0 -0.1718 5.3277 -0.1889 C 0 0 0 0 0 0 -1.2752 6.0785 -0.5271 C 0 0 0 0 0 0 -0.9326 7.7844 -0.6366 S 0 0 0 0 0 0 0.7349 7.4237 -0.2113 C 0 0 0 0 0 0 0.9679 6.1267 -0.0145 N 0 0 0 0 0 0 1.8057 8.3281 -0.0638 N 0 0 0 0 0 0 1.7954 9.6611 -0.2135 C 0 0 0 0 0 0 0.8016 10.3163 -0.5159 O 0 0 0 0 0 0 3.1165 10.3996 0.0101 C 0 0 0 0 0 0 4.4596 9.3035 0.4589 Cl 0 0 0 0 0 0 -2.0751 1.0967 0.2745 H 0 0 0 0 0 0 -2.2279 3.5442 -0.0246 H 0 0 0 0 0 0 2.0783 3.8195 0.0639 H 0 0 0 0 0 0 0.1363 -0.0049 0.4743 H 0 0 0 0 0 0 -2.2775 5.7347 -0.7261 H 0 0 0 0 0 0 2.6922 7.9172 0.1873 H 0 0 0 0 0 0 3.3993 10.9296 -0.8995 H 0 0 0 0 0 0 2.9963 11.1341 0.8064 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC03269747 > -15.5046 > 8.69201e-05 > 1 > ZINC03269747-644 $$$$ ZINC03273414 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.2236 2.5504 -3.3474 C 0 0 0 0 0 0 -1.2186 3.3524 -2.7760 C 0 0 0 0 0 0 -0.4725 2.8820 -1.6776 C 0 0 0 0 0 0 -0.7272 1.5958 -1.1432 C 0 0 0 0 0 0 -1.7450 0.7961 -1.7170 C 0 0 0 0 0 0 -2.4862 1.2745 -2.8153 C 0 0 0 0 0 0 -2.1164 -0.7711 -1.0905 Cl 0 0 0 0 0 0 0.0796 1.0814 0.0383 C 0 0 0 0 0 0 -0.5240 1.4262 1.2747 O 0 0 0 0 0 0 0.0699 1.0423 2.4213 C 0 0 0 0 0 0 1.1195 0.4011 2.4700 O 0 0 0 0 0 0 -0.6916 1.4843 3.6144 C 0 0 0 0 0 0 -0.2572 1.1959 4.8551 C 0 0 0 0 0 0 -1.0239 1.6402 6.0909 C 0 0 0 0 0 0 -2.3102 2.4302 5.8085 C 0 0 0 0 0 0 -3.0062 2.8373 6.7316 O 0 0 0 0 0 0 -2.6420 2.6568 4.5261 N 0 0 0 0 0 0 -1.8667 2.2045 3.4351 N 0 0 0 0 0 0 0.7401 3.9115 -1.0020 Cl 0 0 0 0 0 0 -2.7943 2.9144 -4.1899 H 0 0 0 0 0 0 -1.0178 4.3349 -3.1792 H 0 0 0 0 0 0 -3.2608 0.6579 -3.2486 H 0 0 0 0 0 0 0.1856 -0.0018 -0.0302 H 0 0 0 0 0 0 1.0922 1.4843 -0.0021 H 0 0 0 0 0 0 0.6546 0.6367 5.0126 H 0 0 0 0 0 0 -0.3698 2.2564 6.7073 H 0 0 0 0 0 0 -1.2826 0.7600 6.6790 H 0 0 0 0 0 0 -3.4809 3.1728 4.3031 H 0 0 0 0 0 0 -2.1678 2.4060 2.4900 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC03273414 > 8.59831 > 8.50756e-05 > 1 > ZINC03273414-645 $$$$ ZINC03276919 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.6714 -0.5645 -0.4663 C 0 0 0 0 0 0 2.4015 0.1047 -0.2406 N 0 0 0 0 0 0 2.4339 1.4864 0.0250 C 0 0 0 0 0 0 3.5234 2.0653 0.0816 O 0 0 0 0 0 0 1.1285 2.1433 0.2390 C 0 0 0 0 0 0 -0.0195 1.3781 0.2060 C 0 0 0 0 0 0 0.0132 -0.0063 -0.0012 N 0 0 0 0 0 0 1.2360 -0.6732 -0.2464 C 0 0 0 0 0 0 1.2840 -1.8931 -0.4255 O 0 0 0 0 0 0 -1.1667 -0.8571 -0.0807 C 0 0 0 0 0 0 -1.5619 -1.2810 -1.4896 C 0 0 0 0 0 0 -1.6675 -0.3220 -2.5203 C 0 0 0 0 0 0 -2.0387 -0.7163 -3.8204 C 0 0 0 0 0 0 -2.3069 -2.0709 -4.0960 C 0 0 0 0 0 0 -2.2043 -3.0306 -3.0706 C 0 0 0 0 0 0 -1.8343 -2.6364 -1.7700 C 0 0 0 0 0 0 -1.2872 1.9417 0.3412 N 0 0 0 0 0 0 1.0545 3.6377 0.4542 C 0 0 0 0 0 0 0.0787 4.1984 0.9662 O 0 0 0 0 0 0 2.2159 4.5423 0.0106 C 0 0 0 0 0 0 1.7758 6.2703 -0.1197 Cl 0 0 0 0 0 0 4.3214 0.0905 -1.0488 H 0 0 0 0 0 0 4.0953 -0.7793 0.5153 H 0 0 0 0 0 0 3.5233 -1.4789 -1.0421 H 0 0 0 0 0 0 -0.9642 -1.7251 0.5510 H 0 0 0 0 0 0 -1.9990 -0.3564 0.4073 H 0 0 0 0 0 0 -1.4655 0.7195 -2.3167 H 0 0 0 0 0 0 -2.1174 0.0204 -4.6067 H 0 0 0 0 0 0 -2.5896 -2.3743 -5.0936 H 0 0 0 0 0 0 -2.4060 -4.0707 -3.2818 H 0 0 0 0 0 0 -1.7500 -3.3808 -0.9913 H 0 0 0 0 0 0 -2.1421 1.4060 0.3673 H 0 0 0 0 0 0 -1.3688 2.9176 0.6266 H 0 0 0 0 0 0 3.0328 4.4677 0.7282 H 0 0 0 0 0 0 2.5897 4.2279 -0.9633 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03276919 > 45.851 > 0.000103368 > 1 > ZINC03276919-646 $$$$ ZINC03284627 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.3989 4.2882 0.5334 C 0 0 0 0 0 0 3.3359 3.3666 0.6013 C 0 0 0 0 0 0 3.4902 2.0561 0.0950 C 0 0 0 0 0 0 4.7344 1.6699 -0.4598 C 0 0 0 0 0 0 5.7944 2.5958 -0.5260 C 0 0 0 0 0 0 5.6277 3.9032 -0.0333 C 0 0 0 0 0 0 6.9292 5.0311 -0.1172 Cl 0 0 0 0 0 0 4.9926 0.0708 -1.0614 Cl 0 0 0 0 0 0 2.3357 1.0693 0.1941 C 0 0 0 0 0 0 1.0720 1.6971 0.0316 O 0 0 0 0 0 0 -0.0487 0.9868 0.2686 C 0 0 0 0 0 0 -0.0526 -0.1841 0.6469 O 0 0 0 0 0 0 -1.2734 1.7845 0.0183 C 0 0 0 0 0 0 -2.4935 1.2579 0.2317 C 0 0 0 0 0 0 -3.7621 2.0564 -0.0242 C 0 0 0 0 0 0 -3.5377 3.4808 -0.5521 C 0 0 0 0 0 0 -4.4906 4.2097 -0.8017 O 0 0 0 0 0 0 -2.2716 3.8954 -0.7288 N 0 0 0 0 0 0 -1.1466 3.0874 -0.4499 N 0 0 0 0 0 0 4.2756 5.2902 0.9192 H 0 0 0 0 0 0 2.4000 3.6692 1.0482 H 0 0 0 0 0 0 6.7411 2.3003 -0.9535 H 0 0 0 0 0 0 2.3885 0.5789 1.1675 H 0 0 0 0 0 0 2.4320 0.2926 -0.5647 H 0 0 0 0 0 0 -2.6107 0.2457 0.5932 H 0 0 0 0 0 0 -4.3320 2.1178 0.9027 H 0 0 0 0 0 0 -4.3776 1.5163 -0.7433 H 0 0 0 0 0 0 -2.0879 4.8259 -1.0757 H 0 0 0 0 0 0 -0.2196 3.4354 -0.6588 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC03284627 > 5.67477 > 0.000165596 > 1 > ZINC03284627-647 $$$$ ZINC03285159 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.0751 1.3174 -0.2416 C 0 0 0 0 0 0 0.0649 -0.0835 -0.1772 C 0 0 0 0 0 0 1.3035 -0.6530 0.1747 C 0 0 0 0 0 0 2.4037 0.1771 0.4621 C 0 0 0 0 0 0 2.2654 1.5780 0.3984 C 0 0 0 0 0 0 1.0251 2.1516 0.0479 C 0 0 0 0 0 0 0.8818 3.6586 -0.0210 C 0 0 0 0 0 0 1.0547 4.2501 1.2548 O 0 0 0 0 0 0 1.0031 5.5908 1.3686 C 0 0 0 0 0 0 0.8183 6.3541 0.4209 O 0 0 0 0 0 0 1.1947 6.0339 2.7705 C 0 0 0 0 0 0 1.1879 7.3420 3.0873 C 0 0 0 0 0 0 1.3806 7.8158 4.5194 C 0 0 0 0 0 0 1.5735 6.6971 5.5537 C 0 0 0 0 0 0 1.7336 6.9659 6.7386 O 0 0 0 0 0 0 1.5604 5.4260 5.1173 N 0 0 0 0 0 0 1.3799 5.0758 3.7605 N 0 0 0 0 0 0 1.5018 -2.6595 0.2682 Br 0 0 0 0 0 0 -1.0290 1.7477 -0.5114 H 0 0 0 0 0 0 -0.7756 -0.7253 -0.3970 H 0 0 0 0 0 0 3.3520 -0.2651 0.7304 H 0 0 0 0 0 0 3.1113 2.2131 0.6195 H 0 0 0 0 0 0 1.6255 4.0515 -0.7161 H 0 0 0 0 0 0 -0.1009 3.9189 -0.4173 H 0 0 0 0 0 0 1.0444 8.1003 2.3302 H 0 0 0 0 0 0 0.5151 8.4096 4.8123 H 0 0 0 0 0 0 2.2484 8.4739 4.5580 H 0 0 0 0 0 0 1.6835 4.6650 5.7697 H 0 0 0 0 0 0 1.3587 4.0988 3.4952 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03285159 > 6.75382 > 0.00015373 > 1 > ZINC03285159-648 $$$$ ZINC03288724 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.3687 -0.1002 1.2235 C 0 0 0 0 0 0 5.7671 -0.2611 1.2694 C 0 0 0 0 0 0 6.5693 0.2487 0.2309 C 0 0 0 0 0 0 5.9741 0.9309 -0.8476 C 0 0 0 0 0 0 4.5756 1.0954 -0.8923 C 0 0 0 0 0 0 3.7704 0.5735 0.1396 C 0 0 0 0 0 0 2.3229 0.7203 0.0803 C 0 0 0 0 0 0 1.5965 1.8531 0.3581 C 0 0 0 0 0 0 -0.1234 1.6679 0.1961 S 0 0 0 0 0 0 0.0765 -0.0093 -0.2841 C 0 0 0 0 0 0 1.4550 -0.3846 -0.3086 C 0 0 0 0 0 0 1.6750 -1.7302 -0.7053 C 0 0 0 0 0 0 0.6292 -2.5230 -1.0101 N 0 0 0 0 0 0 -0.6032 -2.0301 -0.9338 C 0 0 0 0 0 0 -0.9848 -0.8049 -0.5887 N 0 0 0 0 0 0 2.9013 -2.2664 -0.8095 N 0 0 0 0 0 0 3.2449 -3.6622 -1.0040 C 0 0 0 0 0 0 4.7345 -3.7792 -1.3352 C 0 0 0 0 0 0 5.4735 -3.1583 -0.2992 O 0 0 0 0 0 0 8.2793 0.0304 0.2748 Cl 0 0 0 0 0 0 3.7564 -0.5066 2.0159 H 0 0 0 0 0 0 6.2230 -0.7905 2.0929 H 0 0 0 0 0 0 6.5911 1.3222 -1.6428 H 0 0 0 0 0 0 4.1208 1.6111 -1.7257 H 0 0 0 0 0 0 1.9891 2.8113 0.6665 H 0 0 0 0 0 0 -1.3984 -2.7151 -1.1892 H 0 0 0 0 0 0 3.6805 -1.7123 -0.4701 H 0 0 0 0 0 0 3.0063 -4.2187 -0.0966 H 0 0 0 0 0 0 2.6437 -4.0863 -1.8099 H 0 0 0 0 0 0 5.0244 -4.8274 -1.4228 H 0 0 0 0 0 0 4.9579 -3.2972 -2.2885 H 0 0 0 0 0 0 6.3951 -3.2213 -0.5032 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03288724 > -50.5396 > 0.000119231 > 1 > ZINC03288724-649 $$$$ ZINC03300797 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -6.7595 -3.9882 0.9927 C 0 0 0 0 0 0 -5.5033 -3.2125 0.6521 C 0 0 0 0 0 0 -5.1283 -3.0285 -0.6937 C 0 0 0 0 0 0 -3.9628 -2.3057 -1.0154 C 0 0 0 0 0 0 -3.1571 -1.7560 0.0117 C 0 0 0 0 0 0 -3.5405 -1.9422 1.3570 C 0 0 0 0 0 0 -4.7055 -2.6647 1.6765 C 0 0 0 0 0 0 -2.4120 -1.1665 2.8457 Br 0 0 0 0 0 0 -1.9660 -1.0123 -0.2081 N 0 0 0 0 0 0 -1.3364 -0.6754 -1.3456 C 0 0 0 0 0 0 -1.7215 -0.9806 -2.4707 O 0 0 0 0 0 0 -0.0537 0.1450 -1.2003 C 0 0 0 0 0 0 0.4258 0.5249 0.5222 S 0 0 0 0 0 0 1.8908 1.4393 0.2029 C 0 0 0 0 0 0 2.6210 1.9418 1.2038 N 0 0 0 0 0 0 2.4486 1.8723 2.1923 H 0 0 0 0 0 0 3.6237 2.5507 0.5616 C 0 0 0 0 0 0 3.5508 2.4513 -0.7647 N 0 0 0 0 0 0 2.4022 1.7147 -1.0015 N 0 0 0 0 0 0 -6.9343 -4.7825 0.2662 H 0 0 0 0 0 0 -6.6819 -4.4474 1.9787 H 0 0 0 0 0 0 -7.6246 -3.3246 0.9900 H 0 0 0 0 0 0 -5.7324 -3.4400 -1.4901 H 0 0 0 0 0 0 -3.7134 -2.1891 -2.0587 H 0 0 0 0 0 0 -4.9800 -2.7933 2.7131 H 0 0 0 0 0 0 -1.5072 -0.6800 0.6308 H 0 0 0 0 0 0 -0.1825 1.0778 -1.7506 H 0 0 0 0 0 0 0.7561 -0.4010 -1.6856 H 0 0 0 0 0 0 4.4219 3.0763 1.0662 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 M END > ZINC03300797 > -29.373 > 9.18549e-05 > 1 > ZINC03300797-650 $$$$ ZINC03305581 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.9346 -3.2642 0.7382 C 0 0 0 0 0 0 1.0074 -2.0920 0.6782 C 0 0 0 0 0 0 1.3396 -0.7190 0.4165 C 0 0 0 0 0 0 2.4830 0.0592 0.1395 C 0 0 0 0 0 0 2.3448 1.4515 -0.0569 C 0 0 0 0 0 0 1.0492 2.0138 0.0259 C 0 0 0 0 0 0 -0.0825 1.3179 0.2785 N 0 0 0 0 0 0 0.1159 -0.0125 0.4671 C 0 0 0 0 0 0 -0.8163 -0.9870 0.7438 N 0 0 0 0 0 0 -0.2851 -2.2318 0.8698 N 0 0 0 0 0 0 -1.8063 -0.8274 0.8490 H 0 0 0 0 0 0 3.5543 2.2717 -0.3587 C 0 0 0 0 0 0 4.5949 1.7350 -0.7410 O 0 0 0 0 0 0 3.4689 3.7564 -0.2644 C 0 0 0 0 0 0 3.8802 4.4978 -1.3942 C 0 0 0 0 0 0 3.8503 5.9037 -1.3813 C 0 0 0 0 0 0 3.4167 6.5872 -0.2321 C 0 0 0 0 0 0 3.0206 5.8630 0.9062 C 0 0 0 0 0 0 3.0476 4.4518 0.9009 C 0 0 0 0 0 0 2.6689 3.7973 2.0396 O 0 0 0 0 0 0 2.5008 6.7087 2.3200 Cl 0 0 0 0 0 0 4.3455 6.7886 -2.7752 Cl 0 0 0 0 0 0 1.9563 -3.7943 -0.2138 H 0 0 0 0 0 0 2.9534 -2.9546 0.9702 H 0 0 0 0 0 0 1.6254 -3.9750 1.5050 H 0 0 0 0 0 0 3.4533 -0.4130 0.0815 H 0 0 0 0 0 0 0.8919 3.0703 -0.1337 H 0 0 0 0 0 0 4.2252 3.9839 -2.2812 H 0 0 0 0 0 0 3.3944 7.6668 -0.2217 H 0 0 0 0 0 0 2.4462 4.4015 2.7375 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 10 2 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 M END > ZINC03305581 > -20.9407 > 9.39241e-05 > 1 > ZINC03305581-651 $$$$ ZINC03309888 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -5.5228 5.4384 5.5491 C 0 0 0 0 0 0 -4.6822 6.5070 5.1855 C 0 0 0 0 0 0 -3.9532 6.4577 3.9813 C 0 0 0 0 0 0 -4.0567 5.3309 3.1292 C 0 0 0 0 0 0 -4.9084 4.2678 3.4997 C 0 0 0 0 0 0 -5.6363 4.3189 4.7041 C 0 0 0 0 0 0 -3.3673 5.1993 1.8939 N 0 0 0 0 0 0 -2.3626 5.9294 1.3762 C 0 0 0 0 0 0 -1.8431 6.9041 1.9152 O 0 0 0 0 0 0 -1.8510 5.4583 0.0125 C 0 0 0 0 0 0 -1.1511 4.1683 0.1129 N 0 0 0 0 0 0 -1.8394 3.0027 -0.0657 C 0 0 0 0 0 0 -3.0672 2.9953 -0.1650 O 0 0 0 0 0 0 -0.9960 1.7978 -0.0737 C 0 0 0 0 0 0 0.3486 1.8744 0.1024 C 0 0 0 0 0 0 0.9337 3.1844 0.2946 C 0 0 0 0 0 0 0.2216 4.2600 0.2915 N 0 0 0 0 0 0 1.3554 0.4686 0.1070 Cl 0 0 0 0 0 0 -1.7660 0.2645 -0.3026 Cl 0 0 0 0 0 0 -6.0810 5.4791 6.4734 H 0 0 0 0 0 0 -4.5955 7.3699 5.8296 H 0 0 0 0 0 0 -3.3267 7.3011 3.7343 H 0 0 0 0 0 0 -5.0091 3.3998 2.8636 H 0 0 0 0 0 0 -6.2828 3.4982 4.9792 H 0 0 0 0 0 0 -3.6393 4.4067 1.3241 H 0 0 0 0 0 0 -1.1730 6.2168 -0.3824 H 0 0 0 0 0 0 -2.6817 5.4210 -0.6948 H 0 0 0 0 0 0 2.0146 3.2039 0.4380 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 M END > ZINC03309888 > 22.8657 > 0.000168946 > 1 > ZINC03309888-652 $$$$ ZINC03313076 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.2868 1.9140 -0.1927 C 0 0 0 0 0 0 1.1569 3.3011 0.0135 C 0 0 0 0 0 0 -0.1210 3.8753 0.2175 C 0 0 0 0 0 0 -1.2569 3.0352 0.2387 C 0 0 0 0 0 0 -1.1338 1.6436 0.0395 C 0 0 0 0 0 0 0.1448 1.0900 -0.1848 C 0 0 0 0 0 0 -2.3685 0.7516 0.0452 C 0 0 0 0 0 0 -2.0619 -0.4796 0.4565 F 0 0 0 0 0 0 -3.3075 1.2428 0.8543 F 0 0 0 0 0 0 -2.8610 0.6796 -1.1906 F 0 0 0 0 0 0 -0.2865 5.3498 0.4516 C 0 0 0 0 0 0 -1.2136 5.7673 1.1413 O 0 0 0 0 0 0 0.5992 6.1200 -0.2004 N 0 0 0 0 0 0 0.7709 7.5338 -0.1914 C 0 0 0 0 0 0 -0.1586 8.4601 0.3606 C 0 0 0 0 0 0 0.0855 9.8586 0.3189 C 0 0 0 0 0 0 1.2594 10.3766 -0.2761 C 0 0 0 0 0 0 2.1573 9.4449 -0.8179 C 0 0 0 0 0 0 1.9267 8.0892 -0.7806 C 0 0 0 0 0 0 3.0890 7.4392 -1.4435 C 0 0 0 0 0 0 3.2428 6.2288 -1.6007 O 0 0 0 0 0 0 3.9093 8.4341 -1.8206 N 0 0 0 0 0 0 3.4570 9.6583 -1.5011 C 0 0 0 0 0 0 3.9963 10.7379 -1.7221 O 0 0 0 0 0 0 2.2635 1.4798 -0.3534 H 0 0 0 0 0 0 2.0497 3.9115 0.0198 H 0 0 0 0 0 0 -2.2363 3.4615 0.4078 H 0 0 0 0 0 0 0.2465 0.0266 -0.3462 H 0 0 0 0 0 0 1.2815 5.6033 -0.7383 H 0 0 0 0 0 0 -1.0767 8.1274 0.8213 H 0 0 0 0 0 0 -0.6392 10.5359 0.7477 H 0 0 0 0 0 0 1.4601 11.4385 -0.3161 H 0 0 0 0 0 0 4.7799 8.2830 -2.2965 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 23 24 2 0 0 0 M END > ZINC03313076 > 13.2516 > 9.63744e-05 > 1 > ZINC03313076-653 $$$$ ZINC03319051 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.5875 -2.1837 0.0181 C 0 0 0 0 0 0 1.4041 -0.6802 -0.0031 C 0 0 0 0 0 0 0.1529 -0.1151 0.3249 C 0 0 0 0 0 0 -0.0164 1.2839 0.3058 C 0 0 0 0 0 0 1.0677 2.1127 -0.0430 C 0 0 0 0 0 0 2.3156 1.5551 -0.3808 C 0 0 0 0 0 0 2.4839 0.1565 -0.3582 C 0 0 0 0 0 0 0.8520 3.8926 -0.0487 S 0 0 0 0 0 0 1.9141 4.5261 -0.8435 O 0 0 0 0 0 0 -0.5617 4.1838 -0.3297 O 0 0 0 0 0 0 1.0863 4.3140 1.5937 N 0 0 0 0 0 0 2.2488 4.0888 2.3269 C 0 0 0 0 0 0 3.2643 3.6031 1.8395 O 0 0 0 0 0 0 2.1625 4.4460 3.7825 C 0 0 0 0 0 0 1.7300 5.7309 4.1637 C 0 0 0 0 0 0 1.6869 6.0654 5.5275 C 0 0 0 0 0 0 2.0907 5.1071 6.4699 C 0 0 0 0 0 0 2.5093 3.8802 6.1146 N 0 0 0 0 0 0 2.5594 3.5514 4.8066 C 0 0 0 0 0 0 3.0659 1.9354 4.4533 Cl 0 0 0 0 0 0 2.0405 5.5121 8.1440 Cl 0 0 0 0 0 0 1.3857 -2.6017 -0.9685 H 0 0 0 0 0 0 2.6074 -2.4469 0.3004 H 0 0 0 0 0 0 0.9109 -2.6510 0.7343 H 0 0 0 0 0 0 -0.6801 -0.7508 0.5898 H 0 0 0 0 0 0 -0.9716 1.7247 0.5506 H 0 0 0 0 0 0 3.1386 2.2059 -0.6413 H 0 0 0 0 0 0 3.4451 -0.2677 -0.6119 H 0 0 0 0 0 0 0.1986 4.5121 2.0427 H 0 0 0 0 0 0 1.4397 6.4600 3.4203 H 0 0 0 0 0 0 1.3606 7.0433 5.8517 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC03319051 > -49.6255 > 6.60024e-05 > 1 > ZINC03319051-654 $$$$ ZINC03320952 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -0.9994 -1.0566 -0.2453 C 0 0 0 0 0 0 0.0873 -0.0414 -0.1649 C 0 0 0 0 0 0 -0.1349 1.1910 0.3068 N 0 0 0 0 0 0 1.0398 1.9332 0.2709 C 0 0 0 0 0 0 1.2032 3.2710 0.6799 C 0 0 0 0 0 0 2.4519 3.9151 0.5943 C 0 0 0 0 0 0 3.5802 3.2238 0.1001 C 0 0 0 0 0 0 3.4368 1.8869 -0.3257 C 0 0 0 0 0 0 2.1840 1.2537 -0.2363 C 0 0 0 0 0 0 1.7415 -0.3906 -0.6849 S 0 0 0 0 0 0 4.7853 3.8140 0.0137 N 0 0 0 0 0 0 5.4209 5.1552 0.8933 S 0 0 0 0 0 0 6.8650 5.1264 0.6233 O 0 0 0 0 0 0 4.5863 6.3140 0.5462 O 0 0 0 0 0 0 5.1930 4.7840 2.6211 C 0 0 0 0 0 0 5.9854 3.9687 3.3853 C 0 0 0 0 0 0 5.5364 3.8667 4.7369 C 0 0 0 0 0 0 4.4084 4.6087 4.9798 C 0 0 0 0 0 0 3.8758 5.4542 3.5476 S 0 0 0 0 0 0 -1.7998 -0.6955 -0.8912 H 0 0 0 0 0 0 -0.6172 -1.9931 -0.6512 H 0 0 0 0 0 0 -1.4075 -1.2455 0.7476 H 0 0 0 0 0 0 0.3458 3.8047 1.0580 H 0 0 0 0 0 0 2.5213 4.9477 0.9042 H 0 0 0 0 0 0 4.2723 1.3264 -0.7158 H 0 0 0 0 0 0 5.4998 3.3449 -0.5171 H 0 0 0 0 0 0 6.8607 3.4557 3.0142 H 0 0 0 0 0 0 6.0510 3.2630 5.4713 H 0 0 0 0 0 0 3.8597 4.7168 5.9052 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 M END > ZINC03320952 > -24.8111 > 0.000111883 > 1 > ZINC03320952-655 $$$$ ZINC03325756 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 8.1609 11.4546 -0.1762 C 0 0 0 0 0 0 6.9101 10.6134 -0.0275 C 0 0 0 0 0 0 5.6391 11.2186 -0.0908 C 0 0 0 0 0 0 4.4763 10.4368 0.0520 C 0 0 0 0 0 0 4.5693 9.0418 0.2507 C 0 0 0 0 0 0 5.8489 8.4426 0.3314 C 0 0 0 0 0 0 7.0121 9.2246 0.1887 C 0 0 0 0 0 0 3.3176 8.2288 0.4140 C 0 0 0 0 0 0 2.2816 8.7137 0.8706 O 0 0 0 0 0 0 3.3696 6.9707 -0.0275 N 0 0 0 0 0 0 2.2347 6.1590 0.0629 N 0 0 0 0 0 0 2.3018 4.8938 -0.3587 C 0 0 0 0 0 0 3.3441 4.4090 -0.7974 O 0 0 0 0 0 0 1.0714 4.0570 -0.2018 C 0 0 0 0 0 0 1.1833 2.6677 0.0103 C 0 0 0 0 0 0 0.0127 1.8975 0.1293 C 0 0 0 0 0 0 -1.2302 2.5472 0.0188 C 0 0 0 0 0 0 -1.3521 3.8730 -0.2003 N 0 0 0 0 0 0 -0.2241 4.6030 -0.3168 C 0 0 0 0 0 0 0.1175 -0.0935 0.4504 Br 0 0 0 0 0 0 8.4853 11.8212 0.7979 H 0 0 0 0 0 0 8.9731 10.8726 -0.6127 H 0 0 0 0 0 0 7.9781 12.3131 -0.8231 H 0 0 0 0 0 0 5.5490 12.2845 -0.2447 H 0 0 0 0 0 0 3.5055 10.9111 0.0087 H 0 0 0 0 0 0 5.9542 7.3829 0.5127 H 0 0 0 0 0 0 7.9832 8.7544 0.2521 H 0 0 0 0 0 0 4.1514 6.4915 -0.4557 H 0 0 0 0 0 0 1.4594 6.6583 0.4827 H 0 0 0 0 0 0 2.1514 2.1935 0.0856 H 0 0 0 0 0 0 -2.1500 1.9879 0.1059 H 0 0 0 0 0 0 -0.3701 5.6569 -0.5048 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 M END > ZINC03325756 > -39.4659 > 0.000156164 > 1 > ZINC03325756-656 $$$$ ZINC03332741 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 3.5483 3.2758 -0.1021 C 0 0 0 0 0 0 2.3287 4.1823 -0.1340 C 0 0 0 0 0 0 2.5124 5.5797 -0.0594 C 0 0 0 0 0 0 1.4057 6.4471 -0.0871 C 0 0 0 0 0 0 0.1063 5.9211 -0.1853 C 0 0 0 0 0 0 -0.0873 4.5291 -0.2593 C 0 0 0 0 0 0 1.0207 3.6468 -0.2442 C 0 0 0 0 0 0 0.8819 2.2324 -0.2958 N 0 0 0 0 0 0 -0.1516 1.4754 -0.7185 C 0 0 0 0 0 0 -1.2098 1.9286 -1.1576 O 0 0 0 0 0 0 0.0915 0.0015 -0.6302 C 0 0 0 0 0 0 -0.9791 -0.8879 -1.0628 C 0 0 0 0 0 0 -0.7826 -2.2279 -0.9934 C 0 0 0 0 0 0 0.4720 -2.7934 -0.4971 C 0 0 0 0 0 0 0.7196 -3.9880 -0.4063 O 0 0 0 0 0 0 1.3755 -1.8556 -0.1309 N 0 0 0 0 0 0 2.2630 -2.1807 0.2221 H 0 0 0 0 0 0 1.2135 -0.4801 -0.1869 N 0 0 0 0 0 0 1.7009 8.5628 0.0269 I 0 0 0 0 0 0 3.5835 2.6507 -0.9950 H 0 0 0 0 0 0 4.4723 3.8537 -0.0663 H 0 0 0 0 0 0 3.5237 2.6323 0.7776 H 0 0 0 0 0 0 3.5044 5.9996 0.0195 H 0 0 0 0 0 0 -0.7448 6.5856 -0.2011 H 0 0 0 0 0 0 -1.1006 4.1621 -0.3196 H 0 0 0 0 0 0 1.6966 1.7030 -0.0236 H 0 0 0 0 0 0 -1.9083 -0.4772 -1.4306 H 0 0 0 0 0 0 -1.5640 -2.9031 -1.3095 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 18 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 M END > ZINC03332741 > 36.1399 > 0.000137646 > 1 > ZINC03332741-657 $$$$ ZINC03332741 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 3.4764 3.1849 -0.0108 C 0 0 0 0 0 0 2.3042 4.1490 -0.1070 C 0 0 0 0 0 0 2.5473 5.5351 -0.0034 C 0 0 0 0 0 0 1.4856 6.4532 -0.0876 C 0 0 0 0 0 0 0.1724 5.9893 -0.2746 C 0 0 0 0 0 0 -0.0810 4.6087 -0.3790 C 0 0 0 0 0 0 0.9819 3.6747 -0.2998 C 0 0 0 0 0 0 0.7948 2.2683 -0.3920 N 0 0 0 0 0 0 -0.2938 1.5310 -0.6706 C 0 0 0 0 0 0 -1.4175 1.9779 -0.9058 O 0 0 0 0 0 0 -0.0343 0.0435 -0.6782 C 0 0 0 0 0 0 -1.0829 -0.8663 -0.9373 C 0 0 0 0 0 0 -0.7810 -2.2419 -0.9326 C 0 0 0 0 0 0 0.5511 -2.6165 -0.6690 C 0 0 0 0 0 0 0.8951 -3.9312 -0.6529 O 0 0 0 0 0 0 1.5162 -1.7015 -0.4275 N 0 0 0 0 0 0 0.1684 -4.5029 -0.8301 H 0 0 0 0 0 0 1.2308 -0.3938 -0.4317 N 0 0 0 0 0 0 1.8690 8.5518 0.0713 I 0 0 0 0 0 0 3.5586 2.5885 -0.9203 H 0 0 0 0 0 0 4.4194 3.7156 0.1238 H 0 0 0 0 0 0 3.3506 2.5112 0.8375 H 0 0 0 0 0 0 3.5512 5.9064 0.1419 H 0 0 0 0 0 0 -0.6435 6.6941 -0.3369 H 0 0 0 0 0 0 -1.1051 4.2984 -0.5165 H 0 0 0 0 0 0 1.6121 1.6898 -0.2489 H 0 0 0 0 0 0 -2.0851 -0.5137 -1.1331 H 0 0 0 0 0 0 -1.5509 -2.9729 -1.1255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 27 1 0 0 0 12 13 1 0 0 0 13 28 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 16 18 2 0 0 0 M END > ZINC03332741 > 15.2973 > 0.000131942 > 1 > ZINC03332741-658 $$$$ ZINC03343715 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.8364 1.7265 -0.0713 C 0 0 0 0 0 0 4.8781 0.2611 -0.1728 N 0 0 0 0 0 0 6.2232 -0.3017 -0.3743 C 0 0 0 0 0 0 6.4638 -0.8797 -1.7642 C 0 0 0 0 0 0 6.9673 -2.1903 -1.9108 C 0 0 0 0 0 0 7.1893 -2.7247 -3.1954 C 0 0 0 0 0 0 6.9130 -1.9521 -4.3385 C 0 0 0 0 0 0 6.4144 -0.6437 -4.1980 C 0 0 0 0 0 0 6.1906 -0.1073 -2.9147 C 0 0 0 0 0 0 7.1278 -2.4656 -5.5721 F 0 0 0 0 0 0 3.7765 -0.5324 -0.2342 C 0 0 0 0 0 0 3.8336 -1.7426 -0.4455 O 0 0 0 0 0 0 2.4193 0.0881 -0.0403 C 0 0 0 0 0 0 2.1118 0.8419 1.1158 C 0 0 0 0 0 0 0.8230 1.3822 1.2884 C 0 0 0 0 0 0 -0.1693 1.1620 0.3157 C 0 0 0 0 0 0 0.1169 0.3871 -0.8330 C 0 0 0 0 0 0 1.4085 -0.1552 -0.9952 C 0 0 0 0 0 0 -0.8581 0.0956 -1.8212 N 0 0 0 0 0 0 -2.0521 0.6797 -1.9966 C 0 0 0 0 0 0 -2.7971 0.3002 -2.8939 O 0 0 0 0 0 0 -2.4782 1.8527 -1.1084 C 0 0 0 0 0 0 -1.7750 1.8323 0.5620 S 0 0 0 0 0 0 4.7955 2.0351 0.9733 H 0 0 0 0 0 0 5.7157 2.1916 -0.5179 H 0 0 0 0 0 0 3.9768 2.1508 -0.5920 H 0 0 0 0 0 0 7.0020 0.4333 -0.1686 H 0 0 0 0 0 0 6.3715 -1.0875 0.3688 H 0 0 0 0 0 0 7.1749 -2.7973 -1.0415 H 0 0 0 0 0 0 7.5685 -3.7294 -3.3084 H 0 0 0 0 0 0 6.2050 -0.0557 -5.0791 H 0 0 0 0 0 0 5.8084 0.8983 -2.8200 H 0 0 0 0 0 0 2.8580 0.9982 1.8813 H 0 0 0 0 0 0 0.5900 1.9577 2.1726 H 0 0 0 0 0 0 1.6391 -0.7665 -1.8570 H 0 0 0 0 0 0 -0.6411 -0.6310 -2.4842 H 0 0 0 0 0 0 -2.1726 2.7748 -1.6023 H 0 0 0 0 0 0 -3.5656 1.8773 -1.0347 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 3 28 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03343715 > 18.0464 > 0.00012723 > 1 > ZINC03343715-659 $$$$ ZINC03355761 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.2964 2.6694 1.5118 C 0 0 0 0 0 0 0.4630 1.6496 0.6786 C 0 0 0 0 0 0 1.8238 1.4065 0.9637 C 0 0 0 0 0 0 2.5539 0.4699 0.2105 C 0 0 0 0 0 0 1.9263 -0.2337 -0.8312 C 0 0 0 0 0 0 0.5695 0.0007 -1.1231 C 0 0 0 0 0 0 -0.1724 0.9505 -0.3785 C 0 0 0 0 0 0 -1.5493 1.2127 -0.6172 N 0 0 0 0 0 0 -2.2996 0.9833 -1.7087 C 0 0 0 0 0 0 -1.8857 0.4651 -2.7423 O 0 0 0 0 0 0 -3.7644 1.4125 -1.6266 C 0 0 0 0 0 0 -4.1456 2.5678 -0.2614 S 0 0 0 0 0 0 -5.8590 2.7974 -0.5777 C 0 0 0 0 0 0 -6.5737 3.6983 0.1049 N 0 0 0 0 0 0 -6.2601 4.3218 0.8290 H 0 0 0 0 0 0 -7.7972 3.5630 -0.4183 C 0 0 0 0 0 0 -7.8734 2.6373 -1.3727 N 0 0 0 0 0 0 -6.5892 2.1302 -1.4771 N 0 0 0 0 0 0 4.4992 0.1329 0.6318 Br 0 0 0 0 0 0 -1.1126 2.1895 2.0525 H 0 0 0 0 0 0 0.3535 3.1484 2.2446 H 0 0 0 0 0 0 -0.7108 3.4514 0.8744 H 0 0 0 0 0 0 2.3218 1.9354 1.7627 H 0 0 0 0 0 0 2.4863 -0.9568 -1.4053 H 0 0 0 0 0 0 0.1176 -0.5686 -1.9214 H 0 0 0 0 0 0 -2.0385 1.7143 0.1087 H 0 0 0 0 0 0 -4.0398 1.8771 -2.5744 H 0 0 0 0 0 0 -4.3751 0.5149 -1.5234 H 0 0 0 0 0 0 -8.6490 4.1472 -0.1003 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 M END > ZINC03355761 > -28.9799 > 0.000124261 > 1 > ZINC03355761-660 $$$$ ZINC03359657 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.2219 3.0843 0.2180 C 0 0 0 0 0 0 -0.1316 3.9697 0.1235 C 0 0 0 0 0 0 1.0117 3.5542 -0.5799 C 0 0 0 0 0 0 2.0754 4.3930 -0.6861 O 0 0 0 0 0 0 1.1071 2.3480 -1.1600 N 0 0 0 0 0 0 1.9550 5.2026 -0.2214 H 0 0 0 0 0 0 0.0633 1.4967 -1.0636 C 0 0 0 0 0 0 -1.1392 1.8215 -0.4041 C 0 0 0 0 0 0 -2.2545 0.8223 -0.3265 C 0 0 0 0 0 0 -2.0048 -0.3765 -0.2459 O 0 0 0 0 0 0 -3.4898 1.3433 -0.4088 N 0 0 0 0 0 0 -4.7586 0.7068 -0.3243 C 0 0 0 0 0 0 -4.9653 -0.6934 -0.3851 C 0 0 0 0 0 0 -6.2663 -1.2265 -0.2962 C 0 0 0 0 0 0 -7.3806 -0.3566 -0.1735 C 0 0 0 0 0 0 -7.1743 1.0331 -0.1081 C 0 0 0 0 0 0 -5.8726 1.5603 -0.1866 C 0 0 0 0 0 0 -5.5957 3.5622 -0.1012 Br 0 0 0 0 0 0 -8.6663 -0.8432 -0.1099 O 0 0 0 0 0 0 -8.8064 -2.1959 -0.5318 C 0 0 0 0 0 0 -7.7003 -3.0503 0.1063 C 0 0 0 0 0 0 -6.4299 -2.5918 -0.3423 O 0 0 0 0 0 0 -2.1052 3.3798 0.7655 H 0 0 0 0 0 0 -0.1855 4.9415 0.5908 H 0 0 0 0 0 0 0.1933 0.5370 -1.5428 H 0 0 0 0 0 0 -3.5378 2.3470 -0.4966 H 0 0 0 0 0 0 -4.1456 -1.3862 -0.4974 H 0 0 0 0 0 0 -8.0187 1.6980 -0.0066 H 0 0 0 0 0 0 -9.7890 -2.5598 -0.2314 H 0 0 0 0 0 0 -8.7598 -2.2515 -1.6204 H 0 0 0 0 0 0 -7.7497 -3.0002 1.1951 H 0 0 0 0 0 0 -7.8176 -4.0969 -0.1749 H 0 0 0 0 0 0 1 23 1 0 0 0 1 2 2 0 0 0 1 8 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 3 5 2 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 5 7 1 0 0 0 7 25 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC03359657 > -35.2779 > 0.000109388 > 1 > ZINC03359657-661 $$$$ ZINC03359657 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.2219 3.0843 0.2180 C 0 0 0 0 0 0 -0.1316 3.9697 0.1235 C 0 0 0 0 0 0 1.0117 3.5542 -0.5799 C 0 0 0 0 0 0 2.0754 4.3930 -0.6861 O 0 0 0 0 0 0 1.1071 2.3480 -1.1600 N 0 0 0 0 0 0 1.9550 5.2026 -0.2214 H 0 0 0 0 0 0 0.0633 1.4967 -1.0636 C 0 0 0 0 0 0 -1.1392 1.8215 -0.4041 C 0 0 0 0 0 0 -2.2545 0.8223 -0.3265 C 0 0 0 0 0 0 -2.0048 -0.3765 -0.2459 O 0 0 0 0 0 0 -3.4898 1.3433 -0.4088 N 0 0 0 0 0 0 -4.7586 0.7068 -0.3243 C 0 0 0 0 0 0 -4.9653 -0.6934 -0.3851 C 0 0 0 0 0 0 -6.2663 -1.2265 -0.2962 C 0 0 0 0 0 0 -7.3806 -0.3566 -0.1735 C 0 0 0 0 0 0 -7.1743 1.0331 -0.1081 C 0 0 0 0 0 0 -5.8726 1.5603 -0.1866 C 0 0 0 0 0 0 -5.5957 3.5622 -0.1012 Br 0 0 0 0 0 0 -8.6663 -0.8432 -0.1099 O 0 0 0 0 0 0 -8.8064 -2.1959 -0.5318 C 0 0 0 0 0 0 -7.7003 -3.0503 0.1063 C 0 0 0 0 0 0 -6.4299 -2.5918 -0.3423 O 0 0 0 0 0 0 -2.1052 3.3798 0.7655 H 0 0 0 0 0 0 -0.1855 4.9415 0.5908 H 0 0 0 0 0 0 0.1933 0.5370 -1.5428 H 0 0 0 0 0 0 -3.5378 2.3470 -0.4966 H 0 0 0 0 0 0 -4.1456 -1.3862 -0.4974 H 0 0 0 0 0 0 -8.0187 1.6980 -0.0066 H 0 0 0 0 0 0 -9.7890 -2.5598 -0.2314 H 0 0 0 0 0 0 -8.7598 -2.2515 -1.6204 H 0 0 0 0 0 0 -7.7497 -3.0002 1.1951 H 0 0 0 0 0 0 -7.8176 -4.0969 -0.1749 H 0 0 0 0 0 0 1 23 1 0 0 0 1 2 2 0 0 0 1 8 1 0 0 0 2 24 1 0 0 0 2 3 1 0 0 0 3 5 2 0 0 0 3 4 1 0 0 0 4 6 1 0 0 0 5 7 1 0 0 0 7 25 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 22 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC03359657 > -35.2779 > 0.000109388 > 1 > ZINC03359657-662 $$$$ ZINC03370624 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 7.1897 -3.2157 -0.0799 C 0 0 0 0 0 0 5.8499 -2.7551 -0.0666 O 0 0 0 0 0 0 5.6167 -1.4366 -0.0575 C 0 0 0 0 0 0 6.4866 -0.5642 -0.0596 O 0 0 0 0 0 0 4.1229 -1.1185 -0.0437 C 0 0 0 0 0 0 3.7769 0.6703 -0.0307 S 0 0 0 0 0 0 2.0259 0.5919 -0.0171 C 0 0 0 0 0 0 1.2866 1.7027 -0.0047 N 0 0 0 0 0 0 1.6209 2.6496 -0.0019 H 0 0 0 0 0 0 0.0202 1.2570 0.0029 C 0 0 0 0 0 0 -0.0244 -0.0819 -0.0046 N 0 0 0 0 0 0 1.2872 -0.5170 -0.0177 N 0 0 0 0 0 0 -1.1674 2.1163 0.0174 C 0 0 0 0 0 0 -1.0430 3.5259 0.0267 C 0 0 0 0 0 0 -2.1911 4.3438 0.0406 C 0 0 0 0 0 0 -3.4725 3.7628 0.0453 C 0 0 0 0 0 0 -3.6074 2.3627 0.0361 C 0 0 0 0 0 0 -2.4607 1.5439 0.0223 C 0 0 0 0 0 0 -5.1134 4.9379 0.0652 Br 0 0 0 0 0 0 7.7283 -2.8698 0.8034 H 0 0 0 0 0 0 7.2089 -4.3053 -0.0861 H 0 0 0 0 0 0 7.7141 -2.8600 -0.9679 H 0 0 0 0 0 0 3.6725 -1.5787 0.8358 H 0 0 0 0 0 0 3.6584 -1.5686 -0.9211 H 0 0 0 0 0 0 -0.0719 3.9960 0.0234 H 0 0 0 0 0 0 -2.0942 5.4196 0.0477 H 0 0 0 0 0 0 -4.5920 1.9182 0.0398 H 0 0 0 0 0 0 -2.5784 0.4691 0.0153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 M END > ZINC03370624 > -23.5208 > 6.34133e-05 > 1 > ZINC03370624-663 $$$$ ZINC03394006 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -2.4598 -0.1021 0.7238 C 0 0 0 0 0 0 -1.1627 -0.7661 0.2950 C 0 0 0 0 0 0 -1.0205 -2.1642 0.4260 C 0 0 0 0 0 0 0.1725 -2.7992 0.0299 C 0 0 0 0 0 0 1.2307 -2.0410 -0.5053 C 0 0 0 0 0 0 1.0968 -0.6462 -0.6402 C 0 0 0 0 0 0 -0.0903 -0.0016 -0.2298 C 0 0 0 0 0 0 -0.2123 1.4027 -0.4083 N 0 0 0 0 0 0 0.2935 2.3257 0.4622 C 0 0 0 0 0 0 1.1365 2.0691 1.8827 S 0 0 0 0 0 0 -0.0864 3.9165 -0.1246 S 0 0 0 0 0 0 -0.9087 3.1785 -1.5040 C 0 0 0 0 0 0 -0.8739 1.8985 -1.4904 N 0 0 0 0 0 0 -1.7300 4.0738 -2.8210 S 0 0 0 0 0 0 -1.4617 5.7937 -2.2800 C 0 0 0 0 0 0 -2.0520 6.9199 -3.1201 C 0 0 0 0 0 0 -2.9569 6.6356 -3.9335 O 0 0 0 0 0 0 -2.9405 0.3768 -0.1299 H 0 0 0 0 0 0 -3.1602 -0.8231 1.1449 H 0 0 0 0 0 0 -2.2647 0.6591 1.4799 H 0 0 0 0 0 0 -1.8276 -2.7574 0.8300 H 0 0 0 0 0 0 0.2739 -3.8697 0.1333 H 0 0 0 0 0 0 2.1444 -2.5267 -0.8143 H 0 0 0 0 0 0 1.9072 -0.0652 -1.0558 H 0 0 0 0 0 0 -1.8729 5.9151 -1.2792 H 0 0 0 0 0 0 -0.3894 5.9740 -2.2139 H 0 0 0 0 0 0 -1.5912 8.0626 -2.9123 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC03394006 > 15.9671 > 0.000179539 > 1 > ZINC03394006-664 $$$$ ZINC03408008 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.8836 -1.7851 1.5024 C 0 0 0 0 0 0 1.5368 -1.6039 1.1108 C 0 0 0 0 0 0 1.1328 -0.3150 0.7312 C 0 0 0 0 0 0 2.0116 0.7474 0.7308 C 0 0 0 0 0 0 3.3530 0.5952 1.1141 C 0 0 0 0 0 0 3.7940 -0.6896 1.5185 C 0 0 0 0 0 0 5.2278 -0.8807 1.9179 C 0 0 0 0 0 0 6.1277 -0.1752 1.4613 O 0 0 0 0 0 0 5.4638 -1.8099 2.8459 N 0 0 0 0 0 0 6.7726 -2.0248 3.2927 N 0 0 0 0 0 0 7.0063 -2.9453 4.2313 C 0 0 0 0 0 0 6.0998 -3.6213 4.7167 O 0 0 0 0 0 0 8.4420 -3.1113 4.6384 C 0 0 0 0 0 0 9.2483 -1.9718 4.8747 C 0 0 0 0 0 0 10.5898 -2.1178 5.2806 C 0 0 0 0 0 0 11.1355 -3.4019 5.4587 C 0 0 0 0 0 0 10.3406 -4.5395 5.2314 C 0 0 0 0 0 0 8.9991 -4.3999 4.8251 C 0 0 0 0 0 0 8.2688 -5.5175 4.5951 F 0 0 0 0 0 0 12.4241 -3.5406 5.8482 F 0 0 0 0 0 0 1.3691 1.8686 0.3177 O 0 0 0 0 0 0 0.0463 1.4774 0.0523 C 0 0 0 0 0 0 -0.0895 0.1047 0.3184 O 0 0 0 0 0 0 3.2102 -2.7769 1.7800 H 0 0 0 0 0 0 0.8387 -2.4279 1.0961 H 0 0 0 0 0 0 4.0275 1.4395 1.0995 H 0 0 0 0 0 0 4.7966 -2.4078 3.3172 H 0 0 0 0 0 0 7.4385 -1.4337 2.8110 H 0 0 0 0 0 0 8.8402 -0.9776 4.7604 H 0 0 0 0 0 0 11.2037 -1.2473 5.4628 H 0 0 0 0 0 0 10.7609 -5.5246 5.3669 H 0 0 0 0 0 0 -0.1893 1.6722 -0.9946 H 0 0 0 0 0 0 -0.6369 2.0430 0.6870 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 32 1 0 0 0 22 33 1 0 0 0 M END > ZINC03408008 > 0.80014 > 0.000121294 > 1 > ZINC03408008-665 $$$$ ZINC03412928 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.8959 1.9242 0.9902 C 0 0 0 0 0 0 -0.3789 1.3352 0.8879 C 0 0 0 0 0 0 -1.4336 2.0310 0.2578 C 0 0 0 0 0 0 -1.1964 3.3152 -0.2776 C 0 0 0 0 0 0 0.0806 3.9101 -0.1845 C 0 0 0 0 0 0 1.1235 3.2087 0.4586 C 0 0 0 0 0 0 0.3186 5.3015 -0.7561 C 0 0 0 0 0 0 1.6061 5.4875 -1.0496 F 0 0 0 0 0 0 -0.3960 5.4774 -1.8682 F 0 0 0 0 0 0 -0.0536 6.2130 0.1413 F 0 0 0 0 0 0 -2.8125 1.4042 0.1485 C 0 0 0 0 0 0 -3.2573 0.8533 1.4175 N 0 0 0 0 0 0 -4.3523 0.1047 1.5688 C 0 0 0 0 0 0 -5.0966 -0.1926 0.6379 O 0 0 0 0 0 0 -4.6254 -0.3535 2.9436 C 0 0 0 0 0 0 -5.6596 -1.1045 3.4401 C 0 0 0 0 0 0 -5.4284 -1.2542 4.8379 C 0 0 0 0 0 0 -4.2648 -0.5789 5.0793 C 0 0 0 0 0 0 -3.7554 -0.0213 3.9460 O 0 0 0 0 0 0 -3.6279 -0.4535 6.3573 N 0 3 0 0 0 0 -4.1599 -0.9836 7.3279 O 0 0 0 0 0 0 -2.5789 0.1792 6.4106 O 0 5 0 0 0 0 1.7011 1.3908 1.4754 H 0 0 0 0 0 0 -0.5411 0.3451 1.2909 H 0 0 0 0 0 0 -1.9938 3.8593 -0.7630 H 0 0 0 0 0 0 2.1018 3.6593 0.5422 H 0 0 0 0 0 0 -3.5413 2.1404 -0.1955 H 0 0 0 0 0 0 -2.7794 0.6160 -0.6065 H 0 0 0 0 0 0 -2.7149 1.0594 2.2427 H 0 0 0 0 0 0 -6.4799 -1.4939 2.8533 H 0 0 0 0 0 0 -6.0238 -1.7808 5.5701 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03412928 > 11.2554 > 8.70512e-05 > 1 > ZINC03412928-666 $$$$ ZINC03423499 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.3825 5.5373 2.3861 C 0 0 0 0 0 0 -5.3399 6.1956 3.1792 C 0 0 0 0 0 0 -6.0434 5.4801 4.1647 C 0 0 0 0 0 0 -5.7804 4.1088 4.3576 C 0 0 0 0 0 0 -4.8078 3.4346 3.5824 C 0 0 0 0 0 0 -4.1208 4.1670 2.5814 C 0 0 0 0 0 0 -4.6240 1.9869 3.8802 C 0 0 0 0 0 0 -5.3747 1.3727 4.8281 C 0 0 0 0 0 0 -6.3925 2.0798 5.5943 C 0 0 0 0 0 0 -7.1121 1.5433 6.4288 O 0 0 0 0 0 0 -6.5159 3.3907 5.3307 N 0 0 0 0 0 0 -7.2103 3.8872 5.8650 H 0 0 0 0 0 0 -3.5706 1.2412 3.1906 C 0 0 0 0 0 0 -2.4564 1.6710 2.9018 O 0 0 0 0 0 0 -3.9286 -0.0154 2.8902 N 0 0 0 0 0 0 -3.0498 -0.9808 2.2445 C 0 0 0 0 0 0 -3.7066 -2.3081 1.9151 C 0 0 1 0 0 0 -4.5692 -2.2105 1.2582 H 0 0 0 0 0 0 -2.8502 -3.5285 1.6616 C 0 0 0 0 0 0 -3.7367 -3.4746 2.8814 C 0 0 0 0 0 0 -5.1671 -4.4810 2.9294 Cl 0 0 0 0 0 0 -2.9974 -3.3247 4.4628 Cl 0 0 0 0 0 0 -3.8443 6.0830 1.6243 H 0 0 0 0 0 0 -5.5377 7.2469 3.0273 H 0 0 0 0 0 0 -6.7848 5.9896 4.7629 H 0 0 0 0 0 0 -3.3821 3.7004 1.9474 H 0 0 0 0 0 0 -5.2121 0.3354 5.0814 H 0 0 0 0 0 0 -4.8615 -0.3051 3.1383 H 0 0 0 0 0 0 -2.1747 -1.1455 2.8758 H 0 0 0 0 0 0 -2.6757 -0.5482 1.3147 H 0 0 0 0 0 0 -1.7769 -3.4326 1.8146 H 0 0 0 0 0 0 -3.1481 -4.1859 0.8474 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC03423499 > 17_R_20_16_19_18 > -3.02555 > 0.000102625 > 1 > 17_R_20_16_19_18 > 17_R_20_16_19_18 > ZINC03423499-667 $$$$ ZINC03423499 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.3784 5.4524 2.3709 C 0 0 0 0 0 0 -5.4210 6.0976 3.0553 C 0 0 0 0 0 0 -6.1636 5.3872 4.0145 C 0 0 0 0 0 0 -5.8852 4.0384 4.3103 C 0 0 0 0 0 0 -4.8278 3.3847 3.6197 C 0 0 0 0 0 0 -4.0838 4.1051 2.6490 C 0 0 0 0 0 0 -4.5790 2.0191 3.9328 C 0 0 0 0 0 0 -5.3823 1.3934 4.9106 C 0 0 0 0 0 0 -6.3913 2.1347 5.5332 C 0 0 0 0 0 0 -7.1621 1.5475 6.4850 O 0 0 0 0 0 0 -6.6401 3.4142 5.2353 N 0 0 0 0 0 0 -6.8020 0.7454 6.8214 H 0 0 0 0 0 0 -3.4967 1.2089 3.2828 C 0 0 0 0 0 0 -2.3457 1.6187 3.1584 O 0 0 0 0 0 0 -3.8973 0.0089 2.8516 N 0 0 0 0 0 0 -3.0186 -0.9688 2.2266 C 0 0 0 0 0 0 -3.7123 -2.2412 1.7776 C 0 0 1 0 0 0 -4.4915 -2.0690 1.0370 H 0 0 0 0 0 0 -2.9095 -3.5069 1.5754 C 0 0 0 0 0 0 -3.9202 -3.4296 2.6934 C 0 0 0 0 0 0 -5.4082 -4.3390 2.5530 Cl 0 0 0 0 0 0 -3.3561 -3.3646 4.3512 Cl 0 0 0 0 0 0 -3.7998 5.9920 1.6328 H 0 0 0 0 0 0 -5.6510 7.1329 2.8471 H 0 0 0 0 0 0 -6.9675 5.8738 4.5451 H 0 0 0 0 0 0 -3.2722 3.6465 2.1041 H 0 0 0 0 0 0 -5.1985 0.3658 5.1885 H 0 0 0 0 0 0 -4.8721 -0.2141 2.9794 H 0 0 0 0 0 0 -2.2076 -1.2126 2.9155 H 0 0 0 0 0 0 -2.5481 -0.5112 1.3544 H 0 0 0 0 0 0 -1.8558 -3.4861 1.8470 H 0 0 0 0 0 0 -3.1560 -4.1204 0.7112 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 27 1 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M END > ZINC03423499 > 17_R_20_16_19_18 > -46.2189 > 0.000105182 > 1 > 17_R_20_16_19_18 > 17_R_20_16_19_18 > ZINC03423499-668 $$$$ ZINC03430787 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.0847 2.0550 0.4484 C 0 0 0 0 0 0 2.3729 1.4933 0.3608 C 0 0 0 0 0 0 2.5430 0.1267 0.0628 C 0 0 0 0 0 0 1.4081 -0.6936 -0.1517 C 0 0 0 0 0 0 0.1190 -0.1237 -0.0491 C 0 0 0 0 0 0 -0.0561 1.2490 0.2331 C 0 0 0 0 0 0 -1.4439 1.8128 0.3481 C 0 0 0 0 0 0 -2.3624 1.1067 0.7549 O 0 0 0 0 0 0 -1.5794 3.0699 -0.1073 N 0 0 0 0 0 0 -2.7326 3.9020 -0.1229 C 0 0 0 0 0 0 -2.6968 5.0378 -0.9757 C 0 0 0 0 0 0 -3.7881 5.9331 -1.0448 C 0 0 0 0 0 0 -4.9042 5.6680 -0.2383 C 0 0 0 0 0 0 -4.9464 4.5749 0.6003 C 0 0 0 0 0 0 -3.8771 3.6692 0.6884 C 0 0 0 0 0 0 -6.1284 4.5607 1.2674 O 0 0 0 0 0 0 -6.8403 5.6829 0.8133 C 0 0 0 0 0 0 -6.0578 6.3732 -0.1274 O 0 0 0 0 0 0 1.5340 -2.1233 -0.4738 N 0 3 0 0 0 0 0.7867 -2.9015 0.1095 O 0 0 0 0 0 0 2.3313 -2.4563 -1.3430 O 0 5 0 0 0 0 4.4313 -0.5991 0.0122 Br 0 0 0 0 0 0 0.9851 3.1004 0.7047 H 0 0 0 0 0 0 3.2438 2.1081 0.5377 H 0 0 0 0 0 0 -0.7481 -0.7541 -0.1963 H 0 0 0 0 0 0 -0.7514 3.4549 -0.5300 H 0 0 0 0 0 0 -1.8319 5.2317 -1.5931 H 0 0 0 0 0 0 -3.7689 6.7951 -1.6949 H 0 0 0 0 0 0 -3.9527 2.8338 1.3680 H 0 0 0 0 0 0 -7.0660 6.3385 1.6551 H 0 0 0 0 0 0 -7.7725 5.3600 0.3479 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03430787 > 32.3853 > 0.00015348 > 1 > ZINC03430787-669 $$$$ ZINC03439909 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.8890 1.7560 -0.2333 C 0 0 0 0 0 0 4.9456 0.2884 -0.1985 N 0 0 0 0 0 0 6.2956 -0.2708 -0.3657 C 0 0 0 0 0 0 6.5523 -0.8352 -1.7312 C 0 0 0 0 0 0 6.2259 -0.2910 -2.9487 C 0 0 0 0 0 0 6.6179 -1.1055 -4.0509 C 0 0 0 0 0 0 7.2393 -2.2615 -3.6593 C 0 0 0 0 0 0 7.3529 -2.3734 -1.9253 S 0 0 0 0 0 0 3.8530 -0.5194 -0.1850 C 0 0 0 0 0 0 3.9196 -1.7413 -0.3087 O 0 0 0 0 0 0 2.4919 0.1006 -0.0175 C 0 0 0 0 0 0 2.1966 0.9466 1.0762 C 0 0 0 0 0 0 0.9047 1.4858 1.2278 C 0 0 0 0 0 0 -0.1027 1.1730 0.2969 C 0 0 0 0 0 0 0.1716 0.3063 -0.7873 C 0 0 0 0 0 0 1.4664 -0.2338 -0.9282 C 0 0 0 0 0 0 -0.8178 -0.0787 -1.7280 N 0 0 0 0 0 0 -2.0213 0.4765 -1.9299 C 0 0 0 0 0 0 -2.7777 0.0150 -2.7781 O 0 0 0 0 0 0 -2.4451 1.7162 -1.1363 C 0 0 0 0 0 0 -1.7118 1.8447 0.5164 S 0 0 0 0 0 0 4.8615 2.1608 0.7783 H 0 0 0 0 0 0 5.7583 2.1814 -0.7359 H 0 0 0 0 0 0 4.0178 2.1223 -0.7781 H 0 0 0 0 0 0 7.0600 0.4705 -0.1310 H 0 0 0 0 0 0 6.4319 -1.0571 0.3794 H 0 0 0 0 0 0 5.7221 0.6545 -3.0864 H 0 0 0 0 0 0 6.4313 -0.8191 -5.0761 H 0 0 0 0 0 0 7.6327 -3.0568 -4.2762 H 0 0 0 0 0 0 2.9554 1.1754 1.8106 H 0 0 0 0 0 0 0.6814 2.1319 2.0644 H 0 0 0 0 0 0 1.6890 -0.9138 -1.7392 H 0 0 0 0 0 0 -0.6039 -0.8570 -2.3303 H 0 0 0 0 0 0 -2.1592 2.5961 -1.7120 H 0 0 0 0 0 0 -3.5313 1.7359 -1.0444 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03439909 > 15.9245 > 0.000111464 > 1 > ZINC03439909-670 $$$$ ZINC03441522 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.9906 3.9357 -0.0400 C 0 0 0 0 0 0 2.7321 3.1486 -0.1548 C 0 0 0 0 0 0 1.4303 3.4173 0.1589 C 0 0 0 0 0 0 0.7562 2.2206 -0.2122 C 0 0 0 0 0 0 1.5721 1.3097 -0.7053 N 0 0 0 0 0 0 2.8426 1.8961 -0.6725 O 0 0 0 0 0 0 -0.6239 1.9600 -0.0975 N 0 0 0 0 0 0 -1.6047 2.7454 0.3729 C 0 0 0 0 0 0 -1.4421 3.8857 0.8031 O 0 0 0 0 0 0 -3.0190 2.1590 0.3632 C 0 0 0 0 0 0 -3.1453 0.4594 -0.2920 S 0 0 0 0 0 0 -4.8251 -0.0727 -0.1523 C 0 0 0 0 0 0 -5.1416 -1.4011 -0.4994 C 0 0 0 0 0 0 -6.4692 -1.8622 -0.4018 C 0 0 0 0 0 0 -7.4839 -0.9942 0.0428 C 0 0 0 0 0 0 -7.1718 0.3340 0.3892 C 0 0 0 0 0 0 -5.8445 0.7976 0.2925 C 0 0 0 0 0 0 -9.3865 -1.6530 0.1833 Br 0 0 0 0 0 0 4.7047 3.4255 0.6063 H 0 0 0 0 0 0 4.4525 4.0660 -1.0185 H 0 0 0 0 0 0 3.7973 4.9228 0.3792 H 0 0 0 0 0 0 1.0249 4.3229 0.5848 H 0 0 0 0 0 0 -0.9177 1.0481 -0.4157 H 0 0 0 0 0 0 -3.3977 2.1754 1.3855 H 0 0 0 0 0 0 -3.6536 2.8183 -0.2295 H 0 0 0 0 0 0 -4.3647 -2.0695 -0.8413 H 0 0 0 0 0 0 -6.7120 -2.8805 -0.6673 H 0 0 0 0 0 0 -7.9551 0.9956 0.7287 H 0 0 0 0 0 0 -5.6338 1.8203 0.5618 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03441522 > -25.8267 > 0.000187112 > 1 > ZINC03441522-671 $$$$ ZINC03462156 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.4454 0.2959 3.8828 C 0 0 0 0 0 0 1.1081 0.6504 3.5945 C 0 0 0 0 0 0 0.4915 0.0380 2.4939 C 0 0 0 0 0 0 1.1583 -0.8790 1.7101 C 0 0 0 0 0 0 2.4866 -1.2499 1.9740 C 0 0 0 0 0 0 3.1402 -0.6552 3.0884 C 0 0 0 0 0 0 4.4883 -0.9319 3.4475 N 0 0 0 0 0 0 5.2685 -1.9663 3.0898 C 0 0 0 0 0 0 4.9236 -2.9085 2.3831 O 0 0 0 0 0 0 6.6573 -1.9185 3.6521 C 0 0 0 0 0 0 7.4269 -0.7420 3.4926 C 0 0 0 0 0 0 8.7594 -0.6921 3.9398 C 0 0 0 0 0 0 9.3405 -1.8208 4.5439 C 0 0 0 0 0 0 8.5833 -2.9967 4.7067 C 0 0 0 0 0 0 7.2388 -3.0571 4.2749 C 0 0 0 0 0 0 6.4733 -4.2932 4.5186 N 0 3 0 0 0 0 5.4136 -4.1979 5.1296 O 0 0 0 0 0 0 6.9889 -5.3519 4.1779 O 0 5 0 0 0 0 9.6806 0.7502 3.7371 Cl 0 0 0 0 0 0 0.3390 -1.3064 0.7160 O 0 0 0 0 0 0 -0.8791 -0.6335 0.9050 C 0 0 0 0 0 0 -0.7674 0.2139 2.0200 O 0 0 0 0 0 0 2.9299 0.7605 4.7291 H 0 0 0 0 0 0 0.5734 1.3686 4.1981 H 0 0 0 0 0 0 2.9682 -1.9651 1.3247 H 0 0 0 0 0 0 4.9050 -0.2965 4.1078 H 0 0 0 0 0 0 7.0092 0.1238 2.9983 H 0 0 0 0 0 0 10.3663 -1.7837 4.8815 H 0 0 0 0 0 0 9.0288 -3.8624 5.1764 H 0 0 0 0 0 0 -1.6745 -1.3601 1.0755 H 0 0 0 0 0 0 -1.1132 -0.0441 0.0177 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC03462156 > 13.1405 > 0.000148048 > 1 > ZINC03462156-672 $$$$ ZINC03466226 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.1467 1.4111 -0.1832 C 0 0 0 0 0 0 2.0429 0.4663 0.1946 C 0 0 0 0 0 0 0.7865 0.9156 0.7085 C 0 0 0 0 0 0 -0.0845 -0.1019 0.9919 C 0 0 0 0 0 0 0.6120 -1.6543 0.6357 S 0 0 0 0 0 0 2.1041 -0.9086 0.0954 C 0 0 0 0 0 0 3.1945 -1.7751 -0.3766 C 0 0 0 0 0 0 4.2755 -1.3394 -0.7726 O 0 0 0 0 0 0 2.8901 -3.0809 -0.3319 O 0 0 0 0 0 0 3.8475 -4.0452 -0.7571 C 0 0 0 0 0 0 3.2680 -5.4552 -0.6153 C 0 0 0 0 0 0 3.9761 -6.4183 -0.9024 O 0 0 0 0 0 0 1.9996 -5.5325 -0.1732 N 0 0 0 0 0 0 1.1617 -6.6386 0.0934 C 0 0 0 0 0 0 1.4731 -7.9514 -0.3320 C 0 0 0 0 0 0 0.5876 -9.0049 -0.0428 C 0 0 0 0 0 0 -0.5945 -8.7220 0.6582 C 0 0 0 0 0 0 -0.8344 -7.3907 1.0353 C 0 0 0 0 0 0 0.0160 -6.3797 0.7568 N 0 0 0 0 0 0 -1.7196 -9.9730 1.0401 Cl 0 0 0 0 0 0 3.4098 1.3098 -1.2365 H 0 0 0 0 0 0 2.8639 2.4505 -0.0163 H 0 0 0 0 0 0 4.0471 1.2202 0.4014 H 0 0 0 0 0 0 0.5662 1.9642 0.8519 H 0 0 0 0 0 0 -1.0886 -0.0369 1.3869 H 0 0 0 0 0 0 4.1219 -3.8795 -1.8005 H 0 0 0 0 0 0 4.7560 -3.9739 -0.1563 H 0 0 0 0 0 0 1.5950 -4.6360 0.0532 H 0 0 0 0 0 0 2.3762 -8.1773 -0.8784 H 0 0 0 0 0 0 0.8120 -10.0135 -0.3570 H 0 0 0 0 0 0 -1.7329 -7.1261 1.5731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 M END > ZINC03466226 > -36.2911 > 0.000159084 > 1 > ZINC03466226-673 $$$$ ZINC03479655 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.5562 4.3243 -0.3465 C 0 0 0 0 0 0 1.2514 3.7027 0.1391 C 0 0 0 0 0 0 0.3801 4.4412 0.5946 O 0 0 0 0 0 0 1.1042 2.2219 0.0324 C 0 0 0 0 0 0 -0.1050 1.6180 0.4436 C 0 0 0 0 0 0 -0.2815 0.2235 0.3568 C 0 0 0 0 0 0 0.7528 -0.5961 -0.1521 C 0 0 0 0 0 0 1.9666 0.0018 -0.5493 C 0 0 0 0 0 0 2.1414 1.3971 -0.4637 C 0 0 0 0 0 0 0.6563 -2.0098 -0.2467 N 0 0 0 0 0 0 -0.4436 -2.7764 -0.3667 C 0 0 0 0 0 0 -1.5938 -2.3419 -0.3962 O 0 0 0 0 0 0 -0.1882 -4.2574 -0.4423 C 0 0 0 0 0 0 -0.8795 -5.1239 0.4405 C 0 0 0 0 0 0 -0.6838 -6.5165 0.3776 C 0 0 0 0 0 0 0.1998 -7.0665 -0.5671 C 0 0 0 0 0 0 0.8886 -6.2181 -1.4518 C 0 0 0 0 0 0 0.7000 -4.8222 -1.3999 C 0 0 0 0 0 0 1.5774 -3.8603 -2.5424 Cl 0 0 0 0 0 0 -1.7208 -4.6354 1.3834 F 0 0 0 0 0 0 2.7170 4.0953 -1.3994 H 0 0 0 0 0 0 2.5189 5.4076 -0.2327 H 0 0 0 0 0 0 3.3963 3.9466 0.2353 H 0 0 0 0 0 0 -0.9106 2.2262 0.8321 H 0 0 0 0 0 0 -1.2183 -0.1966 0.6936 H 0 0 0 0 0 0 2.7741 -0.6044 -0.9343 H 0 0 0 0 0 0 3.0831 1.8161 -0.7852 H 0 0 0 0 0 0 1.5290 -2.5050 -0.3306 H 0 0 0 0 0 0 -1.2172 -7.1600 1.0625 H 0 0 0 0 0 0 0.3460 -8.1360 -0.6143 H 0 0 0 0 0 0 1.5630 -6.6407 -2.1832 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 M END > ZINC03479655 > 24.5837 > 0.000118615 > 1 > ZINC03479655-674 $$$$ ZINC03488889 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 4.3901 4.2991 0.6216 C 0 0 0 0 0 0 5.6086 3.8978 0.0467 C 0 0 0 0 0 0 5.7757 2.5688 -0.3867 C 0 0 0 0 0 0 4.7299 1.6249 -0.2558 C 0 0 0 0 0 0 3.4942 2.0393 0.3091 C 0 0 0 0 0 0 3.3403 3.3720 0.7545 C 0 0 0 0 0 0 2.3341 1.0699 0.4884 C 0 0 0 0 0 0 1.0837 1.6768 0.1987 O 0 0 0 0 0 0 -0.0531 1.0184 0.4988 C 0 0 0 0 0 0 -0.0853 -0.0858 1.0409 O 0 0 0 0 0 0 -1.2578 1.7847 0.0986 C 0 0 0 0 0 0 -2.4916 1.3054 0.3422 C 0 0 0 0 0 0 -3.7394 2.0732 -0.0648 C 0 0 0 0 0 0 -3.4773 3.4083 -0.7768 C 0 0 0 0 0 0 -4.4111 4.1057 -1.1560 O 0 0 0 0 0 0 -2.2003 3.7812 -0.9670 N 0 0 0 0 0 0 -1.0969 3.0082 -0.5414 N 0 0 0 0 0 0 4.9472 0.1874 -0.7260 C 0 0 0 0 0 0 6.2068 -0.0205 -1.1117 F 0 0 0 0 0 0 4.6759 -0.6658 0.2616 F 0 0 0 0 0 0 4.1498 -0.0724 -1.7617 F 0 0 0 0 0 0 4.2617 5.3169 0.9631 H 0 0 0 0 0 0 6.4179 4.6068 -0.0574 H 0 0 0 0 0 0 6.7199 2.2745 -0.8212 H 0 0 0 0 0 0 2.4097 3.6870 1.2049 H 0 0 0 0 0 0 2.3463 0.7141 1.5200 H 0 0 0 0 0 0 2.4419 0.1964 -0.1524 H 0 0 0 0 0 0 -2.6349 0.3546 0.8368 H 0 0 0 0 0 0 -4.3382 2.2682 0.8246 H 0 0 0 0 0 0 -4.3390 1.4446 -0.7229 H 0 0 0 0 0 0 -1.9914 4.6522 -1.4335 H 0 0 0 0 0 0 -0.1581 3.3152 -0.7627 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M END > ZINC03488889 > 11.4893 > 0.000133543 > 1 > ZINC03488889-675 $$$$ ZINC03512089 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 9.7188 1.0423 -7.8771 C 0 0 0 0 0 0 8.8724 0.1456 -7.1954 C 0 0 0 0 0 0 8.2801 0.5233 -5.9745 C 0 0 0 0 0 0 8.5425 1.7981 -5.4289 C 0 0 0 0 0 0 9.3901 2.6928 -6.1126 C 0 0 0 0 0 0 9.9763 2.3158 -7.3358 C 0 0 0 0 0 0 10.7885 3.1777 -7.9895 F 0 0 0 0 0 0 7.2258 -0.6239 -5.1477 S 0 0 0 0 0 0 6.0772 0.3415 -4.1123 C 0 0 0 0 0 0 4.9372 -0.4946 -3.5100 C 0 0 0 0 0 0 4.8595 -1.7020 -3.7394 O 0 0 0 0 0 0 3.9485 0.2197 -2.6490 C 0 0 0 0 0 0 4.0332 1.6116 -2.3925 C 0 0 0 0 0 0 3.0810 2.2481 -1.5709 C 0 0 0 0 0 0 2.0268 1.5092 -1.0061 C 0 0 0 0 0 0 1.9405 0.1218 -1.2513 C 0 0 0 0 0 0 2.8934 -0.5201 -2.0653 C 0 0 0 0 0 0 0.9068 -0.6147 -0.6388 N 0 0 0 0 0 0 -0.1074 -0.0268 0.0027 C 0 0 0 0 0 0 -0.9709 -0.6790 0.5816 O 0 0 0 0 0 0 -0.1736 1.5120 -0.0496 C 0 0 0 0 0 0 1.1172 2.1310 -0.1817 O 0 0 0 0 0 0 10.1727 0.7561 -8.8142 H 0 0 0 0 0 0 8.6761 -0.8324 -7.6104 H 0 0 0 0 0 0 8.1125 2.0994 -4.4871 H 0 0 0 0 0 0 9.5976 3.6693 -5.7010 H 0 0 0 0 0 0 5.6431 1.1337 -4.7217 H 0 0 0 0 0 0 6.6372 0.8062 -3.3017 H 0 0 0 0 0 0 4.8233 2.2167 -2.8110 H 0 0 0 0 0 0 3.1556 3.3074 -1.3717 H 0 0 0 0 0 0 2.8196 -1.5845 -2.2434 H 0 0 0 0 0 0 0.9312 -1.6210 -0.6654 H 0 0 0 0 0 0 -0.8020 1.8091 -0.8896 H 0 0 0 0 0 0 -0.6518 1.8839 0.8568 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 22 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M END > ZINC03512089 > 21.5431 > 0.000133841 > 1 > ZINC03512089-676 $$$$ ZINC03523940 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 9.5767 2.2197 0.1843 C 0 0 0 0 0 0 9.1446 3.6481 -0.1059 C 0 0 0 0 0 0 10.1126 4.5814 -0.5357 C 0 0 0 0 0 0 9.7486 5.9105 -0.8148 C 0 0 0 0 0 0 8.4110 6.3144 -0.6703 C 0 0 0 0 0 0 7.4375 5.3920 -0.2430 C 0 0 0 0 0 0 7.7947 4.0529 0.0534 C 0 0 0 0 0 0 6.8505 3.0735 0.4715 N 0 0 0 0 0 0 5.6186 3.2304 0.9849 C 0 0 0 0 0 0 5.0764 4.3135 1.2040 O 0 0 0 0 0 0 4.8704 1.9483 1.3422 C 0 0 0 0 0 0 3.4711 2.1056 0.9754 N 0 0 0 0 0 0 2.7926 1.3000 0.1530 C 0 0 0 0 0 0 3.2692 0.2528 -0.2801 O 0 0 0 0 0 0 1.4115 1.6952 -0.2002 C 0 0 0 0 0 0 0.4137 0.9649 -0.7929 C 0 0 0 0 0 0 -0.7891 1.7076 -0.9890 C 0 0 0 0 0 0 -0.6922 3.0026 -0.5496 C 0 0 0 0 0 0 0.8863 3.3377 0.1119 S 0 0 0 0 0 0 10.6845 6.7968 -1.2265 F 0 0 0 0 0 0 9.0787 1.5242 -0.4918 H 0 0 0 0 0 0 10.6523 2.0957 0.0547 H 0 0 0 0 0 0 9.3342 1.9471 1.2119 H 0 0 0 0 0 0 11.1449 4.2886 -0.6569 H 0 0 0 0 0 0 8.1320 7.3336 -0.8917 H 0 0 0 0 0 0 6.4188 5.7388 -0.1600 H 0 0 0 0 0 0 7.1628 2.1191 0.3984 H 0 0 0 0 0 0 4.9387 1.7855 2.4177 H 0 0 0 0 0 0 5.3291 1.0860 0.8548 H 0 0 0 0 0 0 3.0492 2.9848 1.2402 H 0 0 0 0 0 0 0.5168 -0.0699 -1.0868 H 0 0 0 0 0 0 -1.6676 1.2704 -1.4420 H 0 0 0 0 0 0 -1.4428 3.7801 -0.5774 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 M END > ZINC03523940 > -22.3849 > 9.56036e-05 > 1 > ZINC03523940-677 $$$$ ZINC03526326 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.9499 4.0528 0.0689 C 0 0 0 0 0 0 -0.2685 4.0483 -0.7262 N 0 0 0 0 0 0 -0.2942 4.2260 -2.1005 C 0 0 0 0 0 0 -1.5906 4.1626 -2.5225 C 0 0 0 0 0 0 -2.4009 3.9348 -1.3781 C 0 0 0 0 0 0 -1.5813 3.8803 -0.2790 C 0 0 0 0 0 0 -1.9332 3.6555 1.1499 C 0 0 0 0 0 0 -1.1011 3.2685 1.9691 O 0 0 0 0 0 0 -3.2048 3.9682 1.4228 N 0 0 0 0 0 0 -3.8835 3.9117 2.5803 C 0 0 0 0 0 0 -3.4318 3.5492 3.6635 O 0 0 0 0 0 0 -5.3491 4.3463 2.5037 C 0 0 0 0 0 0 -5.6891 4.6288 1.1495 O 0 0 0 0 0 0 -6.9251 5.0274 0.8308 C 0 0 0 0 0 0 -7.8420 5.1874 1.6338 O 0 0 0 0 0 0 -7.0633 5.2558 -0.6033 C 0 0 0 0 0 0 -8.1418 5.6687 -1.3441 C 0 0 0 0 0 0 -7.7147 5.7210 -2.7025 C 0 0 0 0 0 0 -6.4088 5.3338 -2.6703 C 0 0 0 0 0 0 -5.9831 5.0454 -1.4169 O 0 0 0 0 0 0 -5.2001 5.1869 -4.2794 Br 0 0 0 0 0 0 0.8674 4.7810 0.8763 H 0 0 0 0 0 0 1.1174 3.0626 0.4944 H 0 0 0 0 0 0 1.8082 4.3161 -0.5494 H 0 0 0 0 0 0 0.6180 4.3789 -2.6609 H 0 0 0 0 0 0 -1.9219 4.2614 -3.5472 H 0 0 0 0 0 0 -3.4749 3.8193 -1.3767 H 0 0 0 0 0 0 -3.7363 4.2946 0.6341 H 0 0 0 0 0 0 -5.9783 3.5481 2.9020 H 0 0 0 0 0 0 -5.4922 5.2275 3.1319 H 0 0 0 0 0 0 -9.1191 5.9030 -0.9459 H 0 0 0 0 0 0 -8.2793 6.0008 -3.5800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 M END > ZINC03526326 > -31.0624 > 0.000146825 > 1 > ZINC03526326-678 $$$$ ZINC03553769 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -6.0872 -2.3735 1.2526 C 0 0 0 0 0 0 -5.3160 -2.8090 -0.3283 S 0 0 0 0 0 0 -3.7021 -2.0910 -0.2590 C 0 0 0 0 0 0 -3.5568 -0.7615 -0.7030 C 0 0 0 0 0 0 -2.2919 -0.1434 -0.7120 C 0 0 0 0 0 0 -1.1518 -0.8522 -0.2699 C 0 0 0 0 0 0 -1.3007 -2.1900 0.1577 C 0 0 0 0 0 0 -2.5658 -2.8177 0.1824 C 0 0 0 0 0 0 -2.6544 -4.2053 0.6646 N 0 3 0 0 0 0 -1.9065 -5.0301 0.1500 O 0 0 0 0 0 0 -3.4119 -4.4476 1.5988 O 0 5 0 0 0 0 0.2143 -0.2279 -0.2941 C 0 0 0 0 0 0 1.2072 -0.9242 -0.4889 O 0 0 0 0 0 0 0.2384 1.0831 0.0009 N 0 0 0 0 0 0 1.3435 1.9759 0.0456 C 0 0 0 0 0 0 1.1594 3.2006 0.7242 C 0 0 0 0 0 0 2.2047 4.1423 0.7950 C 0 0 0 0 0 0 3.4408 3.8717 0.1813 C 0 0 0 0 0 0 3.6310 2.6600 -0.5065 C 0 0 0 0 0 0 2.5883 1.7157 -0.5795 C 0 0 0 0 0 0 4.4428 4.7781 0.2493 F 0 0 0 0 0 0 -6.1425 -1.2908 1.3657 H 0 0 0 0 0 0 -7.0978 -2.7791 1.3018 H 0 0 0 0 0 0 -5.5130 -2.7814 2.0847 H 0 0 0 0 0 0 -4.4223 -0.2197 -1.0569 H 0 0 0 0 0 0 -2.2073 0.8677 -1.0847 H 0 0 0 0 0 0 -0.4322 -2.7498 0.4782 H 0 0 0 0 0 0 -0.6533 1.4683 0.2639 H 0 0 0 0 0 0 0.2193 3.4298 1.2041 H 0 0 0 0 0 0 2.0637 5.0755 1.3196 H 0 0 0 0 0 0 4.5797 2.4572 -0.9809 H 0 0 0 0 0 0 2.7685 0.8022 -1.1266 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC03553769 > 24.1005 > 0.000140459 > 1 > ZINC03553769-679 $$$$ ZINC03555827 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -7.4027 -1.8525 -0.4542 C 0 0 0 0 0 0 -5.9550 -1.7492 -0.1093 C 0 0 0 0 0 0 -5.2552 -2.4921 0.8114 C 0 0 0 0 0 0 -3.9054 -2.1472 0.9014 N 0 0 0 0 0 0 -3.5742 -1.1694 0.0556 C 0 0 0 0 0 0 -4.9253 -0.5838 -0.9023 S 0 0 0 0 0 0 -2.2808 -0.6091 -0.0641 N 0 0 0 0 0 0 -1.1221 -1.0248 0.4741 C 0 0 0 0 0 0 -0.9729 -2.0241 1.1718 O 0 0 0 0 0 0 0.0472 -0.1395 0.1506 C 0 0 0 0 0 0 -0.0379 1.2430 0.4410 C 0 0 0 0 0 0 1.0457 2.1162 0.1889 C 0 0 0 0 0 0 2.2317 1.5827 -0.3626 C 0 0 0 0 0 0 2.3285 0.2092 -0.6559 C 0 0 0 0 0 0 1.2467 -0.6568 -0.4038 C 0 0 0 0 0 0 1.4287 -2.3218 -0.8350 Cl 0 0 0 0 0 0 0.9388 3.5580 0.4966 N 0 3 0 0 0 0 -0.1378 3.9805 0.9057 O 0 0 0 0 0 0 1.9258 4.2633 0.3170 O 0 5 0 0 0 0 -7.9151 -0.9097 -0.2612 H 0 0 0 0 0 0 -7.5330 -2.0986 -1.5083 H 0 0 0 0 0 0 -7.8940 -2.6279 0.1343 H 0 0 0 0 0 0 -5.6342 -3.2808 1.4458 H 0 0 0 0 0 0 -2.2180 0.1978 -0.6601 H 0 0 0 0 0 0 -0.9398 1.6389 0.8869 H 0 0 0 0 0 0 3.0747 2.2287 -0.5636 H 0 0 0 0 0 0 3.2395 -0.1867 -1.0818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC03555827 > 10.1697 > 0.000152028 > 1 > ZINC03555827-680 $$$$ ZINC03561993 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -7.1282 -0.5494 0.7405 C 0 0 0 0 0 0 -5.8626 -1.1153 0.1799 C 0 0 0 0 0 0 -5.7233 -2.2636 -0.5606 C 0 0 0 0 0 0 -4.0652 -2.5564 -1.0144 S 0 0 0 0 0 0 -3.6217 -1.0782 -0.1626 C 0 0 0 0 0 0 -4.6541 -0.4478 0.3994 N 0 0 0 0 0 0 -2.3407 -0.5119 -0.0193 N 0 0 0 0 0 0 -1.1774 -0.9720 -0.5015 C 0 0 0 0 0 0 -1.0467 -1.9918 -1.1736 O 0 0 0 0 0 0 0.0091 -0.1138 -0.1679 C 0 0 0 0 0 0 -0.0334 1.2672 -0.4748 C 0 0 0 0 0 0 1.0686 2.1139 -0.2121 C 0 0 0 0 0 0 2.2292 1.5552 0.3680 C 0 0 0 0 0 0 2.2837 0.1830 0.6776 C 0 0 0 0 0 0 1.1841 -0.6566 0.4139 C 0 0 0 0 0 0 1.3149 -2.3220 0.8623 Cl 0 0 0 0 0 0 1.0080 3.5542 -0.5397 N 0 3 0 0 0 0 -0.0388 3.9961 -1.0019 O 0 0 0 0 0 0 2.0031 4.2387 -0.3270 O 0 5 0 0 0 0 -7.0796 -0.4815 1.8274 H 0 0 0 0 0 0 -7.3142 0.4531 0.3548 H 0 0 0 0 0 0 -7.9907 -1.1657 0.4868 H 0 0 0 0 0 0 -6.4903 -2.9579 -0.8688 H 0 0 0 0 0 0 -2.3091 0.3310 0.5273 H 0 0 0 0 0 0 -0.9171 1.6833 -0.9386 H 0 0 0 0 0 0 3.0852 2.1808 0.5781 H 0 0 0 0 0 0 3.1757 -0.2319 1.1250 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC03561993 > -4.99018 > 9.44718e-05 > 1 > ZINC03561993-681 $$$$ ZINC03563381 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -6.6543 1.9749 -0.0920 C 0 0 0 0 0 0 -5.5998 1.1799 0.6219 C 0 0 0 0 0 0 -5.8932 0.3453 1.7452 C 0 0 0 0 0 0 -4.7946 -0.2945 2.2534 C 0 0 0 0 0 0 -3.3562 0.1075 1.3644 S 0 0 0 0 0 0 -4.2600 1.1589 0.2922 C 0 0 0 0 0 0 -3.5388 1.8615 -0.7798 C 0 0 0 0 0 0 -4.0973 2.6022 -1.5891 O 0 0 0 0 0 0 -2.2193 1.6154 -0.7841 O 0 0 0 0 0 0 -1.3944 2.2234 -1.7730 C 0 0 0 0 0 0 0.0634 1.7962 -1.5759 C 0 0 0 0 0 0 0.9169 2.1913 -2.3653 O 0 0 0 0 0 0 0.3296 1.0072 -0.5215 N 0 0 0 0 0 0 1.5759 0.4788 -0.0763 C 0 0 0 0 0 0 2.7334 0.4039 -0.8853 C 0 0 0 0 0 0 3.9035 -0.1507 -0.3421 C 0 0 0 0 0 0 3.8783 -0.6125 0.9822 C 0 0 0 0 0 0 2.7812 -0.5562 1.7570 N 0 0 0 0 0 0 1.6581 -0.0251 1.2406 C 0 0 0 0 0 0 0.2641 0.0278 2.2610 Cl 0 0 0 0 0 0 -6.7268 1.6829 -1.1400 H 0 0 0 0 0 0 -7.6385 1.8337 0.3546 H 0 0 0 0 0 0 -6.4325 3.0420 -0.0615 H 0 0 0 0 0 0 -6.8944 0.2438 2.1399 H 0 0 0 0 0 0 -4.7400 -0.9744 3.0920 H 0 0 0 0 0 0 -1.4545 3.3113 -1.7073 H 0 0 0 0 0 0 -1.7160 1.9297 -2.7739 H 0 0 0 0 0 0 -0.4709 0.8220 0.0706 H 0 0 0 0 0 0 2.7508 0.7431 -1.9091 H 0 0 0 0 0 0 4.8052 -0.2220 -0.9323 H 0 0 0 0 0 0 4.7614 -1.0445 1.4294 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC03563381 > -45.1729 > 7.10042e-05 > 1 > ZINC03563381-682 $$$$ ZINC03563385 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -5.4307 -2.1588 1.9060 C 0 0 0 0 0 0 -5.3191 -0.9216 1.0810 C 0 0 0 0 0 0 -6.3322 -0.1108 0.6351 C 0 0 0 0 0 0 -5.8667 0.9964 -0.1347 C 0 0 0 0 0 0 -4.5026 1.0189 -0.2679 C 0 0 0 0 0 0 -3.7621 -0.3344 0.5557 S 0 0 0 0 0 0 -3.6750 1.9910 -0.9795 C 0 0 0 0 0 0 -4.1569 2.9490 -1.5828 O 0 0 0 0 0 0 -2.3620 1.7302 -0.9034 O 0 0 0 0 0 0 -1.4366 2.5932 -1.5567 C 0 0 0 0 0 0 -0.0050 2.0979 -1.3279 C 0 0 0 0 0 0 0.9300 2.7070 -1.8401 O 0 0 0 0 0 0 0.1463 1.0095 -0.5549 N 0 0 0 0 0 0 1.3383 0.3415 -0.1502 C 0 0 0 0 0 0 2.5924 0.5159 -0.7800 C 0 0 0 0 0 0 3.6963 -0.2078 -0.3007 C 0 0 0 0 0 0 3.5118 -1.0790 0.7830 C 0 0 0 0 0 0 2.3225 -1.2607 1.3827 N 0 0 0 0 0 0 1.2624 -0.5689 0.9270 C 0 0 0 0 0 0 -0.2532 -0.8292 1.7163 Cl 0 0 0 0 0 0 -5.1825 -3.0403 1.3147 H 0 0 0 0 0 0 -4.7488 -2.1202 2.7558 H 0 0 0 0 0 0 -6.4419 -2.2858 2.2931 H 0 0 0 0 0 0 -7.3828 -0.2702 0.8320 H 0 0 0 0 0 0 -6.5346 1.7319 -0.5604 H 0 0 0 0 0 0 -1.5229 3.6109 -1.1718 H 0 0 0 0 0 0 -1.6323 2.6233 -2.6302 H 0 0 0 0 0 0 -0.7169 0.6601 -0.1570 H 0 0 0 0 0 0 2.7344 1.1728 -1.6236 H 0 0 0 0 0 0 4.6685 -0.0974 -0.7582 H 0 0 0 0 0 0 4.3405 -1.6501 1.1751 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M END > ZINC03563385 > -52.5167 > 0.000120105 > 1 > ZINC03563385-683 $$$$ ZINC03566104 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.5170 0.8286 -0.1319 C 0 0 0 0 0 0 -1.2654 1.1476 1.4896 S 0 0 0 0 0 0 -0.0296 0.9181 2.7346 C 0 0 0 0 0 0 1.3092 0.6248 2.4018 C 0 0 0 0 0 0 2.2616 0.4474 3.4232 C 0 0 0 0 0 0 1.8835 0.5681 4.7740 C 0 0 0 0 0 0 0.5475 0.8742 5.1163 C 0 0 0 0 0 0 -0.4047 1.0379 4.0875 C 0 0 0 0 0 0 0.1533 1.0047 6.3972 N 0 0 0 0 0 0 1.0676 1.4136 7.8011 S 0 0 0 0 0 0 0.0576 1.7710 8.8059 O 0 0 0 0 0 0 2.0064 0.3037 8.0133 O 0 0 0 0 0 0 1.9564 2.8874 7.3236 C 0 0 0 0 0 0 1.2835 4.1151 7.2215 C 0 0 0 0 0 0 2.0210 5.2515 6.8360 C 0 0 0 0 0 0 3.3969 5.1123 6.5750 C 0 0 0 0 0 0 4.0423 3.9331 6.6808 N 0 0 0 0 0 0 3.3350 2.8438 7.0552 C 0 0 0 0 0 0 4.2969 6.5023 6.0983 Cl 0 0 0 0 0 0 -0.1201 -0.1856 -0.1795 H 0 0 0 0 0 0 0.2884 1.5358 -0.3307 H 0 0 0 0 0 0 -1.2672 0.9384 -0.9152 H 0 0 0 0 0 0 1.6224 0.5285 1.3741 H 0 0 0 0 0 0 3.2856 0.2128 3.1709 H 0 0 0 0 0 0 2.6313 0.4063 5.5364 H 0 0 0 0 0 0 -1.4341 1.2657 4.3225 H 0 0 0 0 0 0 -0.8389 0.9811 6.5711 H 0 0 0 0 0 0 0.2257 4.1813 7.4301 H 0 0 0 0 0 0 1.5443 6.2160 6.7414 H 0 0 0 0 0 0 3.8875 1.9188 7.1287 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 30 1 0 0 0 M END > ZINC03566104 > -38.1986 > 0.000108427 > 1 > ZINC03566104-684 $$$$ ZINC03566154 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.1542 4.3739 -0.8390 C 0 0 0 0 0 0 -0.9775 3.4543 -0.5830 C 0 0 0 0 0 0 -1.1697 2.0590 -0.5296 C 0 0 0 0 0 0 -0.0771 1.2025 -0.2952 C 0 0 0 0 0 0 1.2191 1.7340 -0.1196 C 0 0 0 0 0 0 1.4092 3.1323 -0.1665 C 0 0 0 0 0 0 0.3149 3.9875 -0.3997 C 0 0 0 0 0 0 2.9871 3.8082 0.0405 Cl 0 0 0 0 0 0 2.2800 0.9368 0.0929 N 0 0 0 0 0 0 2.6665 -0.5483 -0.6771 S 0 0 0 0 0 0 4.1095 -0.7150 -0.4598 O 0 0 0 0 0 0 1.6923 -1.5296 -0.1808 O 0 0 0 0 0 0 2.3734 -0.2163 -2.4071 C 0 0 0 0 0 0 3.3367 0.4622 -3.1703 C 0 0 0 0 0 0 3.0578 0.7125 -4.5281 C 0 0 0 0 0 0 1.8336 0.2704 -5.0634 C 0 0 0 0 0 0 0.9126 -0.3858 -4.3290 N 0 0 0 0 0 0 1.1822 -0.6297 -3.0271 C 0 0 0 0 0 0 1.4916 0.5824 -6.7232 Cl 0 0 0 0 0 0 -2.3154 4.4907 -1.9111 H 0 0 0 0 0 0 -3.0661 3.9704 -0.3975 H 0 0 0 0 0 0 -1.9826 5.3610 -0.4084 H 0 0 0 0 0 0 -2.1562 1.6380 -0.6644 H 0 0 0 0 0 0 -0.2489 0.1370 -0.2424 H 0 0 0 0 0 0 0.4757 5.0549 -0.4396 H 0 0 0 0 0 0 3.1021 1.4223 0.4207 H 0 0 0 0 0 0 4.2649 0.7874 -2.7233 H 0 0 0 0 0 0 3.7683 1.2335 -5.1528 H 0 0 0 0 0 0 0.4193 -1.1547 -2.4715 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 M END > ZINC03566154 > -48.2363 > 8.58088e-05 > 1 > ZINC03566154-685 $$$$ ZINC03566230 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -4.8336 5.8058 -4.6624 C 0 0 0 0 0 0 -3.5659 6.0428 -3.8668 C 0 0 0 0 0 0 -3.5553 5.8682 -2.4680 C 0 0 0 0 0 0 -2.3733 6.0903 -1.7356 C 0 0 0 0 0 0 -1.1895 6.4957 -2.3922 C 0 0 0 0 0 0 -1.2036 6.6560 -3.7944 C 0 0 0 0 0 0 -2.3849 6.4346 -4.5281 C 0 0 0 0 0 0 -2.3817 6.6018 -5.8718 F 0 0 0 0 0 0 -0.0444 6.7239 -1.7200 N 0 0 0 0 0 0 0.2103 7.1093 -0.0579 S 0 0 0 0 0 0 1.5980 7.5875 -0.0017 O 0 0 0 0 0 0 -0.2310 5.9337 0.7045 O 0 0 0 0 0 0 -0.8888 8.4849 0.2421 C 0 0 0 0 0 0 -0.5806 9.7575 -0.2639 C 0 0 0 0 0 0 -1.4766 10.8137 -0.0082 C 0 0 0 0 0 0 -2.6363 10.5536 0.7456 C 0 0 0 0 0 0 -2.9261 9.3318 1.2368 N 0 0 0 0 0 0 -2.0637 8.3196 0.9951 C 0 0 0 0 0 0 -3.7342 11.8455 1.0535 Cl 0 0 0 0 0 0 -4.6843 4.9924 -5.3731 H 0 0 0 0 0 0 -5.6722 5.5462 -4.0161 H 0 0 0 0 0 0 -5.0995 6.7026 -5.2229 H 0 0 0 0 0 0 -4.4508 5.5576 -1.9491 H 0 0 0 0 0 0 -2.3912 5.9275 -0.6681 H 0 0 0 0 0 0 -0.3145 6.9579 -4.3274 H 0 0 0 0 0 0 0.8020 6.7725 -2.2645 H 0 0 0 0 0 0 0.3204 9.9174 -0.8379 H 0 0 0 0 0 0 -1.2818 11.8087 -0.3803 H 0 0 0 0 0 0 -2.3308 7.3574 1.4061 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 M END > ZINC03566230 > -39.4176 > 7.97577e-05 > 1 > ZINC03566230-686 $$$$ ZINC03566357 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.7203 -0.0933 2.3325 C 0 0 0 0 0 0 1.3395 -0.7918 3.3915 C 0 0 0 0 0 0 1.8229 -2.0866 3.1423 C 0 0 0 0 0 0 1.6929 -2.6737 1.8912 C 0 0 0 0 0 0 1.0787 -1.9934 0.8257 C 0 0 0 0 0 0 0.5959 -0.6818 1.0468 C 0 0 0 0 0 0 0.0195 -0.0272 0.0226 N 0 0 0 0 0 0 -0.1339 1.6663 -0.2590 S 0 0 0 0 0 0 -0.4502 1.7731 -1.6897 O 0 0 0 0 0 0 -1.0516 2.1708 0.7714 O 0 0 0 0 0 0 1.5117 2.3036 0.0178 C 0 0 0 0 0 0 2.5253 2.0721 -0.9252 C 0 0 0 0 0 0 3.8102 2.5877 -0.6661 C 0 0 0 0 0 0 4.0237 3.3145 0.5201 C 0 0 0 0 0 0 3.0466 3.5422 1.4208 N 0 0 0 0 0 0 1.8132 3.0486 1.1704 C 0 0 0 0 0 0 5.5972 3.9412 0.8379 Cl 0 0 0 0 0 0 2.2747 -4.0608 1.8683 C 0 0 0 0 0 0 2.9820 -4.1863 3.2394 C 0 0 0 0 0 0 2.5074 -3.0037 4.1179 C 0 0 0 0 0 0 0.3297 0.8938 2.5292 H 0 0 0 0 0 0 1.4321 -0.3420 4.3693 H 0 0 0 0 0 0 0.9915 -2.4711 -0.1391 H 0 0 0 0 0 0 -0.2531 -0.5838 -0.7707 H 0 0 0 0 0 0 2.3212 1.5087 -1.8239 H 0 0 0 0 0 0 4.6212 2.4314 -1.3618 H 0 0 0 0 0 0 1.0583 3.2508 1.9157 H 0 0 0 0 0 0 1.4679 -4.7882 1.7717 H 0 0 0 0 0 0 2.9653 -4.1917 1.0345 H 0 0 0 0 0 0 2.8246 -5.1562 3.7119 H 0 0 0 0 0 0 4.0559 -4.0814 3.0796 H 0 0 0 0 0 0 3.3359 -2.5044 4.6218 H 0 0 0 0 0 0 1.7882 -3.3314 4.8694 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03566357 > -30.8904 > 0.000103811 > 1 > ZINC03566357-687 $$$$ ZINC03570210 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.5464 5.3570 1.8066 C 0 0 0 0 0 0 -0.3864 4.9879 0.8030 O 0 0 0 0 0 0 -0.1831 3.8097 0.1137 C 0 0 0 0 0 0 0.9192 2.9455 0.3349 C 0 0 0 0 0 0 1.0700 1.7506 -0.4010 C 0 0 0 0 0 0 0.1093 1.4238 -1.3818 C 0 0 0 0 0 0 -0.9896 2.2698 -1.6120 C 0 0 0 0 0 0 -1.1362 3.4570 -0.8671 C 0 0 0 0 0 0 -2.2098 4.2674 -1.1061 O 0 0 0 0 0 0 -2.1559 1.8543 -2.8175 Cl 0 0 0 0 0 0 2.2364 0.8940 -0.1228 C 0 0 0 0 0 0 2.3056 -0.4519 0.0031 C 0 0 0 0 0 0 1.2153 -1.4532 0.0146 C 0 0 0 0 0 0 0.0064 -1.2527 -0.0958 O 0 0 0 0 0 0 1.8506 -2.7643 0.2091 C 0 0 0 0 0 0 1.2528 -4.0355 0.2831 C 0 0 0 0 0 0 2.0936 -5.1546 0.4798 C 0 0 0 0 0 0 3.4958 -4.9919 0.5987 C 0 0 0 0 0 0 4.0808 -3.7074 0.5231 C 0 0 0 0 0 0 3.2296 -2.6049 0.3268 C 0 0 0 0 0 0 3.5689 -1.1810 0.2131 C 0 0 0 0 0 0 4.6966 -0.6906 0.2786 O 0 0 0 0 0 0 0.2356 6.3008 2.2545 H 0 0 0 0 0 0 0.5904 4.6134 2.6034 H 0 0 0 0 0 0 1.5437 5.5032 1.3899 H 0 0 0 0 0 0 1.6651 3.1824 1.0777 H 0 0 0 0 0 0 0.2047 0.5244 -1.9716 H 0 0 0 0 0 0 -2.7707 3.9002 -1.7734 H 0 0 0 0 0 0 3.1747 1.4306 -0.0807 H 0 0 0 0 0 0 0.1811 -4.1482 0.1921 H 0 0 0 0 0 0 1.6622 -6.1437 0.5406 H 0 0 0 0 0 0 4.1244 -5.8582 0.7491 H 0 0 0 0 0 0 5.1498 -3.5716 0.6129 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M END > ZINC03570210 > 35.6635 > 4.63465e-05 > 1 > ZINC03570210-688 $$$$ ZINC03582885 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 3.5907 6.6856 0.0305 C 0 0 0 0 0 0 2.3923 5.7381 -0.1760 C 0 0 2 0 0 0 1.8530 6.0670 -1.0658 H 0 0 0 0 0 0 1.4036 5.9150 0.9666 C 0 0 0 0 0 0 0.7907 4.9032 1.5983 C 0 0 0 0 0 0 1.0003 3.4488 1.2382 C 0 0 0 0 0 0 1.6441 3.2611 -0.1537 C 0 0 1 0 0 0 0.8917 3.4582 -0.9181 H 0 0 0 0 0 0 2.8325 4.2493 -0.3813 C 0 0 1 0 0 0 3.5678 4.0284 0.3943 H 0 0 0 0 0 0 3.5601 4.0397 -1.7372 C 0 0 0 0 0 0 3.4202 4.8552 -2.6539 O 0 0 0 0 0 0 4.3932 2.9923 -1.8153 N 0 0 0 0 0 0 5.1994 2.5604 -2.8970 C 0 0 0 0 0 0 4.8636 2.8034 -4.2507 C 0 0 0 0 0 0 5.6883 2.3191 -5.2845 C 0 0 0 0 0 0 6.8470 1.5832 -4.9743 C 0 0 0 0 0 0 7.1792 1.3293 -3.6308 C 0 0 0 0 0 0 6.3574 1.8127 -2.5955 C 0 0 0 0 0 0 6.7050 1.5729 -1.3082 F 0 0 0 0 0 0 7.8592 0.9932 -6.2416 Cl 0 0 0 0 0 0 2.0399 1.7797 -0.2750 C 0 0 0 0 0 0 3.2045 1.4649 0.0658 O 0 0 0 0 0 0 4.2752 6.6580 -0.8175 H 0 0 0 0 0 0 3.2628 7.7189 0.1431 H 0 0 0 0 0 0 4.1570 6.4143 0.9218 H 0 0 0 0 0 0 1.1950 6.9291 1.2727 H 0 0 0 0 0 0 0.1162 5.1053 2.4167 H 0 0 0 0 0 0 0.0402 2.9317 1.2600 H 0 0 0 0 0 0 1.6190 2.9906 2.0119 H 0 0 0 0 0 0 4.3189 2.3557 -1.0097 H 0 0 0 0 0 0 3.9661 3.3467 -4.5067 H 0 0 0 0 0 0 5.4250 2.5075 -6.3144 H 0 0 0 0 0 0 8.0645 0.7634 -3.3865 H 0 0 0 0 0 0 1.1716 0.9908 -0.6979 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 22 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03582885 > 2_R_9_4_1_3 > 7_S_22_9_6_8 > 9_S_11_7_2_10 > -29.578 > 8.58072e-05 > 1 > 2_R_9_4_1_3 > 7_S_22_9_6_8 > 9_S_11_7_2_10 > 2_R_9_4_1_3 > 7_S_22_9_6_8 > 9_S_11_7_2_10 > ZINC03582885-689 $$$$ ZINC03584611 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.6988 -2.2480 -0.1223 C 0 0 0 0 0 0 1.4262 -0.7617 -0.0130 C 0 0 0 0 0 0 2.4969 0.1548 0.0174 C 0 0 0 0 0 0 2.2424 1.5357 0.1149 C 0 0 0 0 0 0 0.9155 2.0030 0.1821 C 0 0 0 0 0 0 -0.1620 1.0943 0.1532 C 0 0 0 0 0 0 0.0974 -0.2935 0.0522 C 0 0 0 0 0 0 -1.4492 1.6832 0.2251 N 0 0 0 0 0 0 -2.6675 1.1193 0.2232 C 0 0 0 0 0 0 -2.8826 -0.0898 0.2617 O 0 0 0 0 0 0 -3.8230 2.0724 0.2739 C 0 0 0 0 0 0 -5.0004 1.7194 0.9642 C 0 0 0 0 0 0 -6.0820 2.6184 0.9752 C 0 0 0 0 0 0 -5.9481 3.8347 0.2813 C 0 0 0 0 0 0 -4.8342 4.1789 -0.3980 N 0 0 0 0 0 0 -3.8042 3.3076 -0.4071 C 0 0 0 0 0 0 -7.7852 2.1714 1.9642 Br 0 0 0 0 0 0 0.6576 3.3437 0.2732 O 0 0 0 0 0 0 1.6669 -2.5607 -1.1663 H 0 0 0 0 0 0 2.6797 -2.4990 0.2825 H 0 0 0 0 0 0 0.9521 -2.8202 0.4295 H 0 0 0 0 0 0 3.5171 -0.1977 -0.0356 H 0 0 0 0 0 0 3.0737 2.2245 0.1358 H 0 0 0 0 0 0 -0.7045 -1.0151 0.0222 H 0 0 0 0 0 0 -1.3917 2.6899 0.2799 H 0 0 0 0 0 0 -5.0769 0.7751 1.4840 H 0 0 0 0 0 0 -6.7576 4.5495 0.2694 H 0 0 0 0 0 0 -2.9384 3.6169 -0.9748 H 0 0 0 0 0 0 1.4442 3.8678 0.2957 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC03584611 > -32.2406 > 0.00013831 > 1 > ZINC03584611-690 $$$$ ZINC03599188 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.0705 -0.1814 0.5405 C 0 0 0 0 0 0 1.3151 -0.8233 0.4163 C 0 0 0 0 0 0 2.5064 -0.0910 0.1817 C 0 0 0 0 0 0 2.4048 1.3230 0.0908 C 0 0 0 0 0 0 1.1559 1.9659 0.2083 C 0 0 0 0 0 0 -0.0119 1.2168 0.4323 C 0 0 0 0 0 0 -1.2170 1.8459 0.5470 O 0 0 0 0 0 0 3.8304 2.3348 -0.1657 S 0 0 0 0 0 0 5.1251 1.2280 0.2927 C 0 0 0 0 0 0 6.3818 1.7867 0.5974 C 0 0 0 0 0 0 7.4489 0.9620 0.9927 C 0 0 0 0 0 0 7.2560 -0.4267 1.0830 C 0 0 0 0 0 0 6.0034 -0.9875 0.7693 C 0 0 0 0 0 0 4.9151 -0.1754 0.3609 C 0 0 0 0 0 0 3.7098 -0.7134 0.0216 N 0 0 0 0 0 0 3.7016 -2.0549 -0.6055 C 0 0 0 0 0 0 3.5745 -3.2386 0.3868 C 0 0 0 0 0 0 2.5781 -4.2812 -0.1193 C 0 0 0 0 0 0 2.8397 -4.8322 -1.2097 O 0 0 0 0 0 0 8.5623 -1.4395 1.5778 Cl 0 0 0 0 0 0 -0.8070 -0.7864 0.7143 H 0 0 0 0 0 0 1.3234 -1.8982 0.5053 H 0 0 0 0 0 0 1.0978 3.0406 0.1303 H 0 0 0 0 0 0 -1.9297 1.2369 0.6656 H 0 0 0 0 0 0 6.5210 2.8551 0.5336 H 0 0 0 0 0 0 8.4106 1.3912 1.2306 H 0 0 0 0 0 0 5.8971 -2.0559 0.8529 H 0 0 0 0 0 0 2.8897 -2.0966 -1.3355 H 0 0 0 0 0 0 4.5980 -2.1955 -1.2102 H 0 0 0 0 0 0 4.5296 -3.7418 0.5239 H 0 0 0 0 0 0 3.2517 -2.8999 1.3710 H 0 0 0 0 0 0 1.5668 -4.4919 0.5846 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 15 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03599188 > 12.4426 > 0.000111761 > 1 > ZINC03599188-691 $$$$ ZINC03611736 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 9.6540 2.2737 0.7323 C 0 0 0 0 0 0 8.4773 2.7368 -0.5770 S 0 0 0 0 0 0 8.9938 2.1939 -1.8405 O 0 0 0 0 0 0 8.2136 4.1754 -0.4379 O 0 0 0 0 0 0 6.9848 1.8516 -0.1539 C 0 0 0 0 0 0 6.0331 2.4511 0.6936 C 0 0 0 0 0 0 4.8772 1.7318 1.0565 C 0 0 0 0 0 0 4.6814 0.4186 0.5775 C 0 0 0 0 0 0 5.6514 -0.1799 -0.2595 C 0 0 0 0 0 0 6.8060 0.5377 -0.6262 C 0 0 0 0 0 0 5.4663 -1.4315 -0.7041 N 0 0 0 0 0 0 3.5574 -0.2829 0.9332 O 0 0 0 0 0 0 2.3700 0.1216 0.3813 C 0 0 0 0 0 0 1.3170 0.5180 1.2284 C 0 0 0 0 0 0 0.0861 0.9290 0.6807 C 0 0 0 0 0 0 -0.1009 0.9408 -0.7157 C 0 0 0 0 0 0 0.9506 0.5364 -1.5686 C 0 0 0 0 0 0 2.1804 0.1263 -1.0175 C 0 0 0 0 0 0 0.7552 0.5331 -3.2853 Cl 0 0 0 0 0 0 -1.6230 1.4499 -1.3544 Cl 0 0 0 0 0 0 9.8022 1.1965 0.7104 H 0 0 0 0 0 0 10.5953 2.7826 0.5353 H 0 0 0 0 0 0 9.2556 2.5878 1.6942 H 0 0 0 0 0 0 6.1925 3.4585 1.0516 H 0 0 0 0 0 0 4.1383 2.1858 1.7002 H 0 0 0 0 0 0 7.5570 0.1024 -1.2696 H 0 0 0 0 0 0 4.7088 -1.9859 -0.3269 H 0 0 0 0 0 0 6.1808 -1.9338 -1.2113 H 0 0 0 0 0 0 1.4549 0.5068 2.3000 H 0 0 0 0 0 0 -0.7200 1.2349 1.3311 H 0 0 0 0 0 0 2.9807 -0.1849 -1.6733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 26 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 M END > ZINC03611736 > -25.8383 > 9.15869e-05 > 1 > ZINC03611736-692 $$$$ ZINC03612152 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.4572 12.0070 -0.0262 C 0 0 0 0 0 0 3.4647 10.4958 0.0410 C 0 0 0 0 0 0 2.2969 9.7377 -0.2042 C 0 0 0 0 0 0 2.3008 8.3863 -0.1475 N 0 0 0 0 0 0 3.4855 7.7880 0.1569 C 0 0 0 0 0 0 4.6507 8.5582 0.3999 C 0 0 0 0 0 0 4.6462 9.9121 0.3429 N 0 0 0 0 0 0 3.5382 6.2845 0.2313 C 0 0 0 0 0 0 4.5729 5.6701 0.4987 O 0 0 0 0 0 0 2.3883 5.6508 -0.0119 N 0 0 0 0 0 0 2.3280 4.2509 0.0319 N 0 0 0 0 0 0 1.1807 3.6253 -0.2398 C 0 0 0 0 0 0 0.1452 4.2371 -0.5000 O 0 0 0 0 0 0 1.2018 2.1264 -0.1343 C 0 0 0 0 0 0 0.0301 1.4361 0.2499 C 0 0 0 0 0 0 0.0244 0.0297 0.3385 C 0 0 0 0 0 0 1.1882 -0.6997 0.0335 C 0 0 0 0 0 0 2.3562 -0.0233 -0.3649 C 0 0 0 0 0 0 2.3641 1.3835 -0.4540 C 0 0 0 0 0 0 1.1815 -2.7144 0.1597 Br 0 0 0 0 0 0 3.9776 12.4289 0.8340 H 0 0 0 0 0 0 3.9605 12.3440 -0.9324 H 0 0 0 0 0 0 2.4388 12.3955 -0.0323 H 0 0 0 0 0 0 1.3580 10.2139 -0.4468 H 0 0 0 0 0 0 5.5945 8.0905 0.6417 H 0 0 0 0 0 0 1.5010 6.0856 -0.2388 H 0 0 0 0 0 0 3.2125 3.8396 0.2991 H 0 0 0 0 0 0 -0.8709 1.9892 0.4780 H 0 0 0 0 0 0 -0.8730 -0.4927 0.6365 H 0 0 0 0 0 0 3.2436 -0.5897 -0.6074 H 0 0 0 0 0 0 3.2672 1.8794 -0.7797 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03612152 > 18.5478 > 0.000107277 > 1 > ZINC03612152-693 $$$$ ZINC03647678 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -4.4634 1.0899 -1.0384 C 0 0 0 0 0 0 -5.3088 1.6196 -0.0453 C 0 0 0 0 0 0 -4.7668 2.4056 0.9900 C 0 0 0 0 0 0 -3.3828 2.6656 1.0367 C 0 0 0 0 0 0 -2.5285 2.1393 0.0406 C 0 0 0 0 0 0 -3.0795 1.3497 -0.9934 C 0 0 0 0 0 0 -1.0860 2.3914 0.0626 C 0 0 0 0 0 0 -0.0599 1.4237 -0.0115 C 0 0 0 0 0 0 -0.0933 0.0146 -0.0713 C 0 0 0 0 0 0 1.1284 -0.6928 -0.1430 C 0 0 0 0 0 0 2.3839 -0.0150 -0.1559 C 0 0 0 0 0 0 2.4006 1.4007 -0.0856 C 0 0 0 0 0 0 1.1731 2.0790 -0.0154 C 0 0 0 0 0 0 0.8607 3.4314 0.0557 O 0 0 0 0 0 0 -0.5521 3.6098 0.0979 N 0 0 0 0 0 0 3.8822 2.2907 -0.0870 Cl 0 0 0 0 0 0 3.5968 -0.6666 -0.2334 O 0 0 0 0 0 0 3.5934 -2.0916 -0.3352 C 0 0 0 0 0 0 5.0092 -2.6503 -0.4945 C 0 0 0 0 0 0 5.6760 -2.2622 -1.4791 O 0 0 0 0 0 0 -2.8906 3.4084 2.0567 F 0 0 0 0 0 0 -4.8745 0.4864 -1.8356 H 0 0 0 0 0 0 -6.3708 1.4232 -0.0756 H 0 0 0 0 0 0 -5.4089 2.8116 1.7575 H 0 0 0 0 0 0 -2.4327 0.9474 -1.7602 H 0 0 0 0 0 0 -1.0314 -0.5205 -0.0586 H 0 0 0 0 0 0 1.0793 -1.7704 -0.1869 H 0 0 0 0 0 0 3.1389 -2.5321 0.5534 H 0 0 0 0 0 0 3.0214 -2.4110 -1.2068 H 0 0 0 0 0 0 5.3801 -3.5012 0.3447 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03647678 > 56.1538 > 0.000109704 > 1 > ZINC03647678-694 $$$$ ZINC03653972 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 -1.9346 -1.3847 -1.7256 C 0 0 0 0 0 0 -1.5112 -1.0573 0.0171 S 0 0 0 0 0 0 -1.1239 -2.3333 0.6295 O 0 0 0 0 0 0 -2.5860 -0.2393 0.5914 O 0 0 0 0 0 0 -0.0454 -0.0325 -0.0239 C 0 0 0 0 0 0 -0.1677 1.3681 0.0012 C 0 0 0 0 0 0 1.0059 2.1578 -0.0135 C 0 0 0 0 0 0 2.2765 1.5308 -0.0517 C 0 0 0 0 0 0 1.2327 -0.6193 -0.0644 C 0 0 0 0 0 0 3.4373 2.2138 -0.0535 N 0 0 0 0 0 0 3.6094 3.6552 0.0018 C 0 0 0 0 0 0 5.0718 4.0446 -0.0113 C 0 0 0 0 0 0 5.7839 4.1658 1.2006 C 0 0 0 0 0 0 7.1496 4.5137 1.1853 C 0 0 0 0 0 0 7.8196 4.7377 -0.0371 C 0 0 0 0 0 0 7.1002 4.6188 -1.2460 C 0 0 0 0 0 0 5.7344 4.2711 -1.2361 C 0 0 0 0 0 0 9.2941 5.1178 -0.0520 C 0 0 0 0 0 0 9.4027 6.4443 -0.0175 F 0 0 0 0 0 0 9.9224 4.6019 1.0046 F 0 0 0 0 0 0 9.8823 4.6617 -1.1580 F 0 0 0 0 0 0 -1.1190 -1.9166 -2.2106 H 0 0 0 0 0 0 -2.8256 -2.0123 -1.7385 H 0 0 0 0 0 0 -2.1507 -0.4500 -2.2379 H 0 0 0 0 0 0 -1.1509 1.8175 0.0501 H 0 0 0 0 0 0 0.9026 3.2339 0.0178 H 0 0 0 0 0 0 1.3819 -1.6941 -0.0607 H 0 0 0 0 0 0 4.3112 1.7067 -0.0678 H 0 0 0 0 0 0 3.1062 4.1200 -0.8476 H 0 0 0 0 0 0 3.1412 4.0478 0.9061 H 0 0 0 0 0 0 5.2943 4.0034 2.1511 H 0 0 0 0 0 0 7.6924 4.6159 2.1149 H 0 0 0 0 0 0 7.6057 4.8019 -2.1841 H 0 0 0 0 0 0 5.2065 4.1904 -2.1763 H 0 0 0 0 0 0 2.3360 0.1771 -0.0814 N 0 3 0 0 0 0 3.2413 -0.3006 -0.0974 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 10 1 0 0 0 8 35 2 0 0 0 9 27 1 0 0 0 9 35 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 11 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 35 36 1 0 0 0 M CHG 1 35 1 M END > ZINC03653972 > 17.5477 > 0.000189426 > 1 > ZINC03653972-695 $$$$ ZINC03653974 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.4508 -8.9757 -2.8998 C 0 0 0 0 0 0 1.2899 -8.4634 -2.7234 S 0 0 0 0 0 0 1.9014 -8.4940 -4.0569 O 0 0 0 0 0 0 1.8682 -9.2245 -1.6096 O 0 0 0 0 0 0 1.2416 -6.7501 -2.2108 C 0 0 0 0 0 0 1.2658 -6.4261 -0.8426 C 0 0 0 0 0 0 1.2446 -5.0640 -0.4615 C 0 0 0 0 0 0 1.2010 -4.0549 -1.4559 C 0 0 0 0 0 0 1.1957 -5.7212 -3.1694 C 0 0 0 0 0 0 1.1925 -2.7386 -1.1720 N 0 0 0 0 0 0 1.2442 -2.1217 0.1419 C 0 0 0 0 0 0 1.2233 -0.6120 0.0479 C 0 0 0 0 0 0 -0.0062 0.0814 0.0515 C 0 0 0 0 0 0 -0.0242 1.4863 -0.0556 C 0 0 0 0 0 0 1.1828 2.2021 -0.1685 C 0 0 0 0 0 0 2.4100 1.5122 -0.1740 C 0 0 0 0 0 0 2.4323 0.1074 -0.0672 C 0 0 0 0 0 0 1.1577 3.9196 -0.3040 Cl 0 0 0 0 0 0 -0.9389 -8.3704 -3.6606 H 0 0 0 0 0 0 -0.4594 -10.0188 -3.2158 H 0 0 0 0 0 0 -0.9627 -8.8893 -1.9442 H 0 0 0 0 0 0 1.3188 -7.2181 -0.1071 H 0 0 0 0 0 0 1.2752 -4.8235 0.5924 H 0 0 0 0 0 0 1.1998 -5.9170 -4.2367 H 0 0 0 0 0 0 1.1745 -2.0670 -1.9268 H 0 0 0 0 0 0 2.1501 -2.4369 0.6625 H 0 0 0 0 0 0 0.3960 -2.4565 0.7414 H 0 0 0 0 0 0 -0.9435 -0.4496 0.1421 H 0 0 0 0 0 0 -0.9629 2.0225 -0.0483 H 0 0 0 0 0 0 3.3335 2.0681 -0.2574 H 0 0 0 0 0 0 3.3851 -0.4035 -0.0684 H 0 0 0 0 0 0 1.1726 -4.4238 -2.7597 N 0 3 0 0 0 0 1.1528 -3.7139 -3.4972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 10 1 0 0 0 8 32 2 0 0 0 9 24 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC03653974 > 9.16665 > 7.94746e-05 > 1 > ZINC03653974-696 $$$$ ZINC03653976 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.4496 -8.9803 -2.9024 C 0 0 0 0 0 0 1.2908 -8.4673 -2.7257 S 0 0 0 0 0 0 1.9025 -8.4973 -4.0591 O 0 0 0 0 0 0 1.8694 -9.2284 -1.6120 O 0 0 0 0 0 0 1.2419 -6.7541 -2.2127 C 0 0 0 0 0 0 1.2661 -6.4306 -0.8444 C 0 0 0 0 0 0 1.2447 -5.0685 -0.4630 C 0 0 0 0 0 0 1.2008 -4.0592 -1.4571 C 0 0 0 0 0 0 1.1957 -5.7251 -3.1710 C 0 0 0 0 0 0 1.1923 -2.7428 -1.1730 N 0 0 0 0 0 0 1.2445 -2.1265 0.1413 C 0 0 0 0 0 0 1.2236 -0.6163 0.0495 C 0 0 0 0 0 0 -0.0059 0.0773 0.0551 C 0 0 0 0 0 0 -0.0236 1.4825 -0.0485 C 0 0 0 0 0 0 1.1833 2.1981 -0.1599 C 0 0 0 0 0 0 2.4103 1.5086 -0.1676 C 0 0 0 0 0 0 2.4328 0.1034 -0.0642 C 0 0 0 0 0 0 1.1539 4.2092 -0.3148 Br 0 0 0 0 0 0 -0.9379 -8.3752 -3.6630 H 0 0 0 0 0 0 -0.4578 -10.0234 -3.2186 H 0 0 0 0 0 0 -0.9616 -8.8945 -1.9467 H 0 0 0 0 0 0 1.3193 -7.2227 -0.1091 H 0 0 0 0 0 0 1.2753 -4.8285 0.5910 H 0 0 0 0 0 0 1.1998 -5.9206 -4.2383 H 0 0 0 0 0 0 1.1741 -2.0716 -1.9281 H 0 0 0 0 0 0 2.1505 -2.4423 0.6613 H 0 0 0 0 0 0 0.3967 -2.4619 0.7408 H 0 0 0 0 0 0 -0.9433 -0.4538 0.1448 H 0 0 0 0 0 0 -0.9610 2.0207 -0.0400 H 0 0 0 0 0 0 3.3325 2.0665 -0.2500 H 0 0 0 0 0 0 3.3856 -0.4075 -0.0668 H 0 0 0 0 0 0 1.1724 -4.4277 -2.7611 N 0 3 0 0 0 0 1.1524 -3.7179 -3.4985 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 10 1 0 0 0 8 32 2 0 0 0 9 24 1 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC03653976 > 9.70047 > 6.87756e-05 > 1 > ZINC03653976-697 $$$$ ZINC03661952 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 5.7839 -2.0029 3.1937 C 0 0 0 0 0 0 7.0911 -2.4386 3.4866 C 0 0 0 0 0 0 8.1997 -1.6928 3.0436 C 0 0 0 0 0 0 8.0034 -0.5081 2.3099 C 0 0 0 0 0 0 6.6973 -0.0709 2.0166 C 0 0 0 0 0 0 5.5822 -0.8193 2.4456 C 0 0 0 0 0 0 4.3005 -0.3046 2.1351 N 0 0 0 0 0 0 3.1613 -0.9627 1.8732 C 0 0 0 0 0 0 3.0611 -2.1856 2.0094 O 0 0 0 0 0 0 1.8881 -0.1370 1.5226 C 0 0 2 0 0 0 1.4934 0.1835 2.4864 H 0 0 0 0 0 0 0.8136 -1.0066 0.7947 C 0 0 2 0 0 0 0.7495 -2.0591 1.0728 H 0 0 0 0 0 0 1.1905 -0.7558 -0.6714 C 0 0 0 0 0 0 0.9635 0.7580 -0.5717 C 0 0 2 0 0 0 1.0653 1.3038 -1.5110 H 0 0 0 0 0 0 1.9633 1.1318 0.5615 C 0 0 2 0 0 0 1.5946 2.0109 1.0903 H 0 0 0 0 0 0 3.3514 1.5365 0.0307 C 0 0 0 0 0 0 3.6293 1.3577 -1.1721 O 0 0 0 0 0 0 -0.4259 0.7707 0.0280 C 0 0 0 0 0 0 -0.5129 -0.2763 0.8481 C 0 0 0 0 0 0 10.0719 -2.3204 3.4703 Br 0 0 0 0 0 0 4.9433 -2.5808 3.5476 H 0 0 0 0 0 0 7.2431 -3.3449 4.0521 H 0 0 0 0 0 0 8.8512 0.0663 1.9694 H 0 0 0 0 0 0 6.5443 0.8385 1.4484 H 0 0 0 0 0 0 4.2820 0.6724 1.7926 H 0 0 0 0 0 0 2.2174 -1.0302 -0.9235 H 0 0 0 0 0 0 0.5168 -1.2417 -1.3790 H 0 0 0 0 0 0 -1.1669 1.5328 -0.1608 H 0 0 0 0 0 0 -1.3442 -0.5594 1.4757 H 0 0 0 0 0 0 4.1346 2.0091 0.8859 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03661952 > 10_R_8_17_12_11 > 12_R_10_22_14_13 > 15_S_17_21_14_16 > 17_S_19_10_15_18 > 27.9715 > 0.000145942 > 1 > 10_R_8_17_12_11 > 12_R_10_22_14_13 > 15_S_17_21_14_16 > 17_S_19_10_15_18 > 10_R_8_17_12_11 > 12_R_10_22_14_13 > 15_S_17_21_14_16 > 17_S_19_10_15_18 > ZINC03661952-698 $$$$ ZINC03667184 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.1997 7.5087 -5.0882 C 0 0 0 0 0 0 -0.7394 7.0416 -3.7521 C 0 0 0 0 0 0 -2.1332 6.9735 -3.5380 C 0 0 0 0 0 0 -2.6362 6.5456 -2.2929 C 0 0 0 0 0 0 -1.7405 6.1909 -1.2659 C 0 0 0 0 0 0 -0.3491 6.2608 -1.4701 C 0 0 0 0 0 0 0.1517 6.6876 -2.7161 C 0 0 0 0 0 0 -2.3724 5.5983 0.3001 S 0 0 0 0 0 0 -3.7829 5.9823 0.4404 O 0 0 0 0 0 0 -1.3798 5.8626 1.3492 O 0 0 0 0 0 0 -2.4059 3.8910 0.0903 N 0 0 0 0 0 0 -1.3361 3.0913 -0.0668 C 0 0 0 0 0 0 -0.9766 2.6127 -1.3475 C 0 0 0 0 0 0 0.1779 1.8222 -1.4634 C 0 0 0 0 0 0 0.9217 1.5249 -0.3103 C 0 0 0 0 0 0 0.5675 1.9525 0.9114 N 0 0 0 0 0 0 -0.5346 2.7142 1.0419 C 0 0 0 0 0 0 -0.9928 3.1292 2.6559 Cl 0 0 0 0 0 0 2.3412 0.5606 -0.4667 Cl 0 0 0 0 0 0 -1.7822 2.9385 -2.5949 C 0 0 0 0 0 0 -0.0582 8.5899 -5.0792 H 0 0 0 0 0 0 0.7601 7.0397 -5.3077 H 0 0 0 0 0 0 -0.8873 7.2598 -5.8971 H 0 0 0 0 0 0 -2.8209 7.2528 -4.3239 H 0 0 0 0 0 0 -3.7010 6.4907 -2.1178 H 0 0 0 0 0 0 0.3219 5.9853 -0.6688 H 0 0 0 0 0 0 1.2202 6.7456 -2.8697 H 0 0 0 0 0 0 -3.2576 3.5932 -0.3548 H 0 0 0 0 0 0 0.5043 1.4436 -2.4209 H 0 0 0 0 0 0 -2.8467 3.0278 -2.3799 H 0 0 0 0 0 0 -1.4373 3.8745 -3.0337 H 0 0 0 0 0 0 -1.6660 2.1553 -3.3444 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03667184 > -54.4101 > 0.000104673 > 1 > ZINC03667184-699 $$$$ ZINC03667256 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 5.5224 6.7296 5.4423 C 0 0 0 0 0 0 4.5518 6.8491 4.2741 C 0 0 0 0 0 0 4.1095 7.9569 3.9835 O 0 0 0 0 0 0 4.2488 5.6939 3.6544 N 0 0 0 0 0 0 3.4045 5.5001 2.5605 C 0 0 0 0 0 0 2.9196 6.4056 1.7917 N 0 0 0 0 0 0 2.1462 5.8003 0.8145 C 0 0 0 0 0 0 1.5525 6.4384 -0.0533 O 0 0 0 0 0 0 2.1028 4.3349 0.9026 C 0 0 0 0 0 0 1.4036 3.5623 0.0469 C 0 0 0 0 0 0 1.3518 2.0911 0.0717 C 0 0 0 0 0 0 0.1301 1.4421 0.3713 C 0 0 0 0 0 0 0.0529 0.0359 0.3774 C 0 0 0 0 0 0 1.1877 -0.7376 0.0725 C 0 0 0 0 0 0 2.4004 -0.1005 -0.2481 C 0 0 0 0 0 0 2.4853 1.3055 -0.2576 C 0 0 0 0 0 0 3.9902 2.0343 -0.6996 Cl 0 0 0 0 0 0 -1.2893 2.3529 0.7511 Cl 0 0 0 0 0 0 3.0569 3.7878 2.2756 S 0 0 0 0 0 0 6.4708 6.3050 5.1135 H 0 0 0 0 0 0 5.7233 7.7133 5.8685 H 0 0 0 0 0 0 5.1041 6.1007 6.2280 H 0 0 0 0 0 0 4.6646 4.8693 4.0527 H 0 0 0 0 0 0 0.8497 4.0311 -0.7546 H 0 0 0 0 0 0 -0.8835 -0.4479 0.6156 H 0 0 0 0 0 0 1.1255 -1.8164 0.0754 H 0 0 0 0 0 0 3.2703 -0.6908 -0.4978 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 19 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 19 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 M END > ZINC03667256 > 4.07677 > 6.10542e-05 > 1 > ZINC03667256-700 $$$$ ZINC03681445 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.4739 1.5636 -1.0852 C 0 0 0 0 0 0 -1.4999 2.1259 -0.3023 C 0 0 0 0 0 0 -1.1951 3.1394 0.6268 C 0 0 0 0 0 0 0.1296 3.5939 0.7772 C 0 0 0 0 0 0 1.1630 3.0315 -0.0037 C 0 0 0 0 0 0 0.8517 2.0167 -0.9393 C 0 0 0 0 0 0 2.4800 3.5330 0.1346 N 0 0 0 0 0 0 3.6260 2.8367 0.1362 C 0 0 0 0 0 0 3.6936 1.6147 -0.0254 O 0 0 0 0 0 0 4.8911 3.6822 0.3095 C 0 0 2 0 0 0 4.9704 4.2796 -0.6019 H 0 0 0 0 0 0 6.2487 2.9488 0.5016 C 0 0 1 0 0 0 6.6317 2.4206 -0.3714 H 0 0 0 0 0 0 7.0937 4.1475 0.9607 C 0 0 0 0 0 0 6.2324 4.4059 2.2052 C 0 0 1 0 0 0 6.5866 5.1992 2.8648 H 0 0 0 0 0 0 4.8268 4.6095 1.5701 C 0 0 1 0 0 0 4.0571 4.3002 2.2792 H 0 0 0 0 0 0 4.4732 6.0380 1.1444 C 0 0 0 0 0 0 3.4200 6.1376 0.4729 O 0 0 0 0 0 0 6.2356 3.0120 2.8009 C 0 0 0 0 0 0 6.2295 2.1436 1.7869 C 0 0 0 0 0 0 0.5173 5.0196 2.1553 Br 0 0 0 0 0 0 -0.6987 0.7869 -1.8013 H 0 0 0 0 0 0 -2.5175 1.7814 -0.4124 H 0 0 0 0 0 0 -1.9741 3.5742 1.2344 H 0 0 0 0 0 0 1.6308 1.5862 -1.5517 H 0 0 0 0 0 0 2.5989 4.5368 0.3390 H 0 0 0 0 0 0 8.1238 3.8818 1.2040 H 0 0 0 0 0 0 7.1051 4.9853 0.2597 H 0 0 0 0 0 0 6.1806 2.7986 3.8575 H 0 0 0 0 0 0 6.1684 1.0667 1.8335 H 0 0 0 0 0 0 5.2266 6.9763 1.4769 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03681445 > 10_R_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > 30.8634 > 0.000109835 > 1 > 10_R_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > 10_R_8_17_12_11 > 12_S_10_22_14_13 > 15_R_17_21_14_16 > 17_R_19_10_15_18 > ZINC03681445-701 $$$$ ZINC03742419 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -3.7749 -0.4192 3.3557 C 0 0 0 0 0 0 -2.9214 0.3585 2.5444 C 0 0 0 0 0 0 -2.9983 0.3141 1.1316 C 0 0 0 0 0 0 -2.2992 0.9658 0.0492 C 0 0 0 0 0 0 -2.8592 0.4873 -1.1135 C 0 0 0 0 0 0 -3.8524 -0.4212 -0.7955 N 0 0 0 0 0 0 -4.4015 -0.9081 -1.4827 H 0 0 0 0 0 0 -3.9750 -0.5569 0.5695 C 0 0 0 0 0 0 -4.8352 -1.3372 1.3655 C 0 0 0 0 0 0 -4.7336 -1.2667 2.7668 C 0 0 0 0 0 0 -6.0091 -2.3690 0.6290 Cl 0 0 0 0 0 0 -2.5958 0.7936 -2.5145 C 0 0 0 0 0 0 -2.4896 2.1416 -2.9472 C 0 0 0 0 0 0 -2.2546 2.4593 -4.3046 C 0 0 0 0 0 0 -2.1337 1.3956 -5.2113 C 0 0 0 0 0 0 -2.2382 0.0826 -4.8023 C 0 0 0 0 0 0 -2.4702 -0.2545 -3.4595 C 0 0 0 0 0 0 -2.0839 -0.7400 -5.8712 O 0 0 0 0 0 0 -1.8457 0.1013 -6.9695 C 0 0 0 0 0 0 -1.9094 1.4397 -6.5493 O 0 0 0 0 0 0 -1.1789 1.9708 0.1694 C 0 0 0 0 0 0 -0.0436 1.3728 0.9978 C 0 0 0 0 0 0 0.0841 1.7980 2.1672 O 0 0 0 0 0 0 -3.6768 -0.3676 4.4303 H 0 0 0 0 0 0 -2.1662 0.9931 2.9927 H 0 0 0 0 0 0 -5.3842 -1.8655 3.3864 H 0 0 0 0 0 0 -2.5866 2.9370 -2.2224 H 0 0 0 0 0 0 -2.1662 3.4839 -4.6315 H 0 0 0 0 0 0 -2.5319 -1.2878 -3.1535 H 0 0 0 0 0 0 -0.8542 -0.1049 -7.3744 H 0 0 0 0 0 0 -2.5970 -0.0785 -7.7387 H 0 0 0 0 0 0 -1.5267 2.8880 0.6429 H 0 0 0 0 0 0 -0.7657 2.2414 -0.8001 H 0 0 0 0 0 0 0.6771 0.5116 0.4497 O 0 5 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 23 2 0 0 0 22 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03742419 > 1.13406 > 9.55544e-05 > 1 > ZINC03742419-702 $$$$ ZINC03783051 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.2571 8.4119 -4.0969 C 0 0 0 0 0 0 -1.6980 7.1468 -3.9267 C 0 0 0 0 0 0 -1.8399 6.5511 -2.6013 C 0 0 0 0 0 0 -2.3706 5.4540 -2.4334 O 0 0 0 0 0 0 -1.3818 7.3493 -1.5851 N 0 0 0 0 0 0 -1.0024 8.6745 -1.7609 N 0 0 0 0 0 0 -0.9217 9.2166 -2.9356 C 0 0 0 0 0 0 -0.5537 10.6739 -3.0174 C 0 0 0 0 0 0 0.8448 10.8851 -3.5881 C 0 0 0 0 0 0 1.7743 11.0706 -2.7726 O 0 0 0 0 0 0 -1.2514 6.9414 -0.1721 C 0 0 0 0 0 0 -1.1189 5.4635 0.0646 C 0 0 0 0 0 0 0.0078 4.7924 -0.2164 N 0 0 0 0 0 0 -0.1724 3.4386 0.0372 C 0 0 0 0 0 0 0.7734 2.4149 -0.1778 C 0 0 0 0 0 0 0.4786 1.0769 0.1338 C 0 0 0 0 0 0 -0.7712 0.7356 0.6770 C 0 0 0 0 0 0 -1.7307 1.7357 0.9065 C 0 0 0 0 0 0 -1.4336 3.0729 0.5893 C 0 0 0 0 0 0 -2.4342 4.5104 0.7709 S 0 0 0 0 0 0 -2.9328 1.4057 1.4375 F 0 0 0 0 0 0 1.4034 0.1133 -0.0838 F 0 0 0 0 0 0 -1.1308 8.8422 -5.0802 H 0 0 0 0 0 0 -1.9395 6.5479 -4.7905 H 0 0 0 0 0 0 -1.2656 11.2003 -3.6512 H 0 0 0 0 0 0 -0.6022 11.1446 -2.0356 H 0 0 0 0 0 0 -2.1249 7.3041 0.3695 H 0 0 0 0 0 0 -0.3827 7.4278 0.2749 H 0 0 0 0 0 0 1.7339 2.6738 -0.5951 H 0 0 0 0 0 0 -0.9947 -0.2927 0.9171 H 0 0 0 0 0 0 0.9517 10.9197 -4.8339 O 0 5 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 22 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 M CHG 1 31 -1 M END > ZINC03783051 > -14.4751 > 0.000159019 > 1 > ZINC03783051-703 $$$$ ZINC03819049 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 5.4998 4.4867 2.7035 C 0 0 0 0 0 0 4.7365 4.5351 1.3658 C 0 0 1 0 0 0 4.6149 5.5887 1.1110 H 0 0 0 0 0 0 5.5251 3.8673 0.2340 C 0 0 0 0 0 0 5.9965 2.5396 0.3614 C 0 0 0 0 0 0 6.7110 1.9344 -0.6909 C 0 0 0 0 0 0 6.9635 2.6498 -1.8756 C 0 0 0 0 0 0 6.5009 3.9718 -2.0084 C 0 0 0 0 0 0 5.7855 4.5799 -0.9581 C 0 0 0 0 0 0 7.6472 2.0666 -2.8868 F 0 0 0 0 0 0 3.3012 3.9766 1.4940 C 0 0 0 0 0 0 2.6719 4.1768 2.5304 O 0 0 0 0 0 0 2.8227 3.2993 0.4352 N 0 0 0 0 0 0 1.5624 2.6846 0.2461 C 0 0 0 0 0 0 0.5304 2.7929 1.0866 N 0 0 0 0 0 0 -0.5888 2.0842 0.6399 C 0 0 0 0 0 0 -0.3951 1.4417 -0.5593 C 0 0 0 0 0 0 1.2207 1.7087 -1.1725 S 0 0 0 0 0 0 -1.3568 0.6487 -1.2548 N 0 3 0 0 0 0 -2.4662 0.5165 -0.7499 O 0 0 0 0 0 0 -1.0256 0.1414 -2.3206 O 0 5 0 0 0 0 4.9728 5.0456 3.4782 H 0 0 0 0 0 0 5.6202 3.4665 3.0673 H 0 0 0 0 0 0 6.4915 4.9277 2.6035 H 0 0 0 0 0 0 5.8123 1.9755 1.2650 H 0 0 0 0 0 0 7.0713 0.9207 -0.5929 H 0 0 0 0 0 0 6.7017 4.5175 -2.9189 H 0 0 0 0 0 0 5.4428 5.5985 -1.0758 H 0 0 0 0 0 0 3.4845 3.1887 -0.3181 H 0 0 0 0 0 0 -1.4892 2.0897 1.2376 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 11 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03819049 > 2_S_11_4_1_3 > -8.70393 > 0.00018305 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC03819049-704 $$$$ ZINC03848134 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 7.6989 1.8223 -0.0966 C 0 0 0 0 0 0 6.2894 2.3723 -0.0823 C 0 0 0 0 0 0 6.0379 3.7531 -0.0610 C 0 0 0 0 0 0 4.6916 4.1346 -0.0448 C 0 0 0 0 0 0 3.7025 3.2356 -0.0484 N 0 0 0 0 0 0 4.0619 1.9581 -0.0674 C 0 0 0 0 0 0 5.2951 1.4753 -0.0837 N 0 0 0 0 0 0 2.7689 0.7443 -0.0716 S 0 0 0 0 0 0 1.3056 1.8263 -0.0457 C 0 0 0 0 0 0 -0.0214 1.0678 -0.0440 C 0 0 0 0 0 0 -0.0383 -0.1638 -0.0593 O 0 0 0 0 0 0 -1.2714 1.8872 -0.0230 C 0 0 0 0 0 0 -1.2460 3.3044 -0.0055 C 0 0 0 0 0 0 -2.4482 4.0402 0.0140 C 0 0 0 0 0 0 -3.6871 3.3734 0.0162 C 0 0 0 0 0 0 -3.7246 1.9674 -0.0012 C 0 0 0 0 0 0 -2.5243 1.2296 -0.0206 C 0 0 0 0 0 0 -5.1550 4.2780 0.0400 Cl 0 0 0 0 0 0 4.3566 5.4516 -0.0242 O 0 0 0 0 0 0 8.0736 1.7255 0.9221 H 0 0 0 0 0 0 7.7256 0.8378 -0.5653 H 0 0 0 0 0 0 8.3670 2.4796 -0.6526 H 0 0 0 0 0 0 6.8483 4.4663 -0.0567 H 0 0 0 0 0 0 1.3405 2.4780 -0.9183 H 0 0 0 0 0 0 1.3553 2.4560 0.8422 H 0 0 0 0 0 0 -0.3155 3.8533 -0.0065 H 0 0 0 0 0 0 -2.4223 5.1202 0.0273 H 0 0 0 0 0 0 -4.6755 1.4545 0.0005 H 0 0 0 0 0 0 -2.5703 0.1489 -0.0338 H 0 0 0 0 0 0 5.1088 6.0179 -0.0227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03848134 > -120.03 > 0.00018851 > 1 > ZINC03848134-705 $$$$ ZINC03848233 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -6.2286 -5.1502 -0.0962 C 0 0 0 0 0 0 -5.0500 -4.2353 0.2486 C 0 0 0 0 0 0 -4.1659 -4.7523 0.9279 O 0 0 0 0 0 0 -4.9642 -2.9478 -0.2092 N 0 0 0 0 0 0 -3.7458 -2.2453 -0.3696 C 0 0 0 0 0 0 -2.4689 -2.7061 -0.2357 C 0 0 0 0 0 0 -1.1862 -1.9826 -0.3673 C 0 0 0 0 0 0 -0.9441 -0.7629 0.2998 C 0 0 0 0 0 0 0.3020 -0.1275 0.1475 C 0 0 0 0 0 0 0.5641 1.0967 0.7980 C 0 0 0 0 0 0 1.8151 1.7217 0.6370 C 0 0 0 0 0 0 2.7988 1.1233 -0.1719 C 0 0 0 0 0 0 2.5274 -0.0989 -0.8174 C 0 0 0 0 0 0 1.2831 -0.7422 -0.6716 C 0 0 0 0 0 0 1.0539 -1.9122 -1.2988 N 0 0 0 0 0 0 -0.1373 -2.5124 -1.1503 C 0 0 0 0 0 0 -0.3224 -3.6896 -1.8055 O 0 0 0 0 0 0 -4.1016 -0.9176 -0.8241 C 0 0 0 0 0 0 -3.4085 0.0548 -1.1079 O 0 0 0 0 0 0 -5.4198 -0.9455 -0.8978 N 0 0 0 0 0 0 -5.9964 -2.1040 -0.5367 C 0 0 0 0 0 0 -7.6610 -2.2377 -0.4934 S 0 0 0 0 0 0 -6.5666 -5.0029 -1.1216 H 0 0 0 0 0 0 -5.9296 -6.1945 -0.0024 H 0 0 0 0 0 0 -7.0594 -4.9882 0.5904 H 0 0 0 0 0 0 -2.3044 -3.7259 0.0697 H 0 0 0 0 0 0 -1.7033 -0.3166 0.9232 H 0 0 0 0 0 0 -0.1894 1.5611 1.4171 H 0 0 0 0 0 0 2.0210 2.6614 1.1324 H 0 0 0 0 0 0 3.7606 1.5998 -0.2988 H 0 0 0 0 0 0 3.2770 -0.5635 -1.4392 H 0 0 0 0 0 0 -1.1717 -4.0531 -1.6251 H 0 0 0 0 0 0 -5.9687 -0.1509 -1.1815 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 27 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 M END > ZINC03848233 > -26.527 > 9.63307e-05 > 1 > ZINC03848233-706 $$$$ ZINC03848630 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 7.7033 1.8241 -0.0959 C 0 0 0 0 0 0 6.2935 2.3729 -0.0819 C 0 0 0 0 0 0 6.0407 3.7535 -0.0611 C 0 0 0 0 0 0 4.6941 4.1339 -0.0452 C 0 0 0 0 0 0 3.7057 3.2341 -0.0487 N 0 0 0 0 0 0 4.0663 1.9568 -0.0672 C 0 0 0 0 0 0 5.2998 1.4751 -0.0832 N 0 0 0 0 0 0 2.7741 0.7421 -0.0712 S 0 0 0 0 0 0 1.3103 1.8231 -0.0458 C 0 0 0 0 0 0 -0.0163 1.0639 -0.0441 C 0 0 0 0 0 0 -0.0327 -0.1678 -0.0591 O 0 0 0 0 0 0 -1.2670 1.8824 -0.0235 C 0 0 0 0 0 0 -1.2426 3.2998 -0.0064 C 0 0 0 0 0 0 -2.4454 4.0345 0.0127 C 0 0 0 0 0 0 -3.6833 3.3665 0.0149 C 0 0 0 0 0 0 -3.7203 1.9608 -0.0020 C 0 0 0 0 0 0 -2.5195 1.2238 -0.0211 C 0 0 0 0 0 0 -5.4024 4.4244 0.0423 Br 0 0 0 0 0 0 4.3579 5.4506 -0.0250 O 0 0 0 0 0 0 8.0784 1.7287 0.9229 H 0 0 0 0 0 0 7.7309 0.8391 -0.5636 H 0 0 0 0 0 0 8.3708 2.4814 -0.6527 H 0 0 0 0 0 0 6.8506 4.4673 -0.0569 H 0 0 0 0 0 0 1.3449 2.4746 -0.9186 H 0 0 0 0 0 0 1.3595 2.4531 0.8419 H 0 0 0 0 0 0 -0.3124 3.8493 -0.0075 H 0 0 0 0 0 0 -2.4227 5.1144 0.0257 H 0 0 0 0 0 0 -4.6717 1.4493 -0.0003 H 0 0 0 0 0 0 -2.5647 0.1430 -0.0340 H 0 0 0 0 0 0 5.1096 6.0176 -0.0236 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC03848630 > -119.976 > 0.00012016 > 1 > ZINC03848630-707 $$$$ ZINC03848960 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.9004 2.3240 -5.3567 C 0 0 0 0 0 0 2.4496 2.1235 -3.9053 C 0 0 0 0 0 0 3.7224 2.6780 -2.7317 S 0 0 0 0 0 0 2.9697 2.3555 -1.1459 C 0 0 0 0 0 0 3.7209 2.7058 -0.1133 N 0 0 0 0 0 0 3.1009 2.4318 1.0612 C 0 0 0 0 0 0 1.8196 1.8531 1.2129 C 0 0 0 0 0 0 1.6027 1.7737 2.6240 C 0 0 0 0 0 0 2.6229 2.2499 3.2944 N 0 0 0 0 0 0 3.5456 2.6475 2.3678 N 0 0 0 0 0 0 4.7732 3.2158 2.8109 C 0 0 0 0 0 0 5.9614 3.0702 2.0567 C 0 0 0 0 0 0 7.1709 3.6333 2.5094 C 0 0 0 0 0 0 7.2084 4.3444 3.7228 C 0 0 0 0 0 0 6.0351 4.4914 4.4849 C 0 0 0 0 0 0 4.8250 3.9293 4.0329 C 0 0 0 0 0 0 8.6895 5.0320 4.2763 Cl 0 0 0 0 0 0 1.1597 1.5402 0.0140 C 0 0 0 0 0 0 1.7617 1.8028 -1.1530 N 0 0 0 0 0 0 -0.0801 0.9764 0.0036 O 0 0 0 0 0 0 2.1313 1.9891 -6.0529 H 0 0 0 0 0 0 3.1029 3.3753 -5.5629 H 0 0 0 0 0 0 3.8095 1.7598 -5.5665 H 0 0 0 0 0 0 2.2328 1.0705 -3.7223 H 0 0 0 0 0 0 1.5294 2.6784 -3.7185 H 0 0 0 0 0 0 0.7460 1.3940 3.1622 H 0 0 0 0 0 0 5.9620 2.5240 1.1249 H 0 0 0 0 0 0 8.0719 3.5191 1.9246 H 0 0 0 0 0 0 6.0642 5.0356 5.4173 H 0 0 0 0 0 0 3.9333 4.0526 4.6302 H 0 0 0 0 0 0 -0.4288 0.8237 0.8649 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 31 1 0 0 0 M END > ZINC03848960 > -95.34 > 4.64158e-05 > 1 > ZINC03848960-708 $$$$ ZINC03849082 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -1.9304 4.5513 0.0981 C 0 0 0 0 0 0 -0.7861 3.5629 0.0583 C 0 0 0 0 0 0 0.5516 4.0264 0.0333 C 0 0 0 0 0 0 1.6059 3.1344 -0.0031 C 0 0 0 0 0 0 1.3157 1.8043 -0.0140 N 0 0 0 0 0 0 -0.0285 1.3790 0.0117 C 0 0 0 0 0 0 -1.0450 2.2600 0.0471 N 0 0 0 0 0 0 0.0343 0.0113 -0.0078 C 0 0 0 0 0 0 1.4154 -0.3082 -0.0444 C 0 0 0 0 0 0 2.1962 0.7409 -0.0487 N 0 0 0 0 0 0 1.9823 -1.5765 -0.0749 N 0 0 0 0 0 0 -1.1067 -0.8275 0.0076 N 0 0 0 0 0 0 -0.9252 -2.0597 -0.0081 N 0 0 0 0 0 0 -2.0693 -2.8943 0.0073 C 0 0 0 0 0 0 -3.3968 -2.3974 0.0370 C 0 0 0 0 0 0 -4.4881 -3.2884 0.0508 C 0 0 0 0 0 0 -4.2656 -4.6785 0.0351 C 0 0 0 0 0 0 -2.9499 -5.1783 0.0055 C 0 0 0 0 0 0 -1.8578 -4.2886 -0.0083 C 0 0 0 0 0 0 3.0631 3.5780 -0.0311 C 0 0 0 0 0 0 3.6662 3.1510 -1.1408 F 0 0 0 0 0 0 3.1408 4.9112 -0.0152 F 0 0 0 0 0 0 3.7169 3.1220 1.0375 F 0 0 0 0 0 0 -1.9059 5.1972 -0.7795 H 0 0 0 0 0 0 -2.8915 4.0356 0.1134 H 0 0 0 0 0 0 -1.8650 5.1732 0.9908 H 0 0 0 0 0 0 0.7561 5.0932 0.0427 H 0 0 0 0 0 0 1.4036 -2.4026 -0.0735 H 0 0 0 0 0 0 2.9829 -1.6960 -0.1009 H 0 0 0 0 0 0 -3.5927 -1.3348 0.0496 H 0 0 0 0 0 0 -5.4969 -2.9027 0.0735 H 0 0 0 0 0 0 -5.1036 -5.3605 0.0457 H 0 0 0 0 0 0 -2.7771 -6.2446 -0.0066 H 0 0 0 0 0 0 -0.8513 -4.6804 -0.0309 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 M END > ZINC03849082 > -22.4185 > 0.000180239 > 1 > ZINC03849082-709 $$$$ ZINC03850525 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.0621 0.8161 0.0332 C 0 0 0 0 0 0 -0.7916 1.3473 1.2473 C 0 0 0 0 0 0 -2.1920 1.3321 1.2985 C 0 0 0 0 0 0 -2.8444 1.8441 2.4353 C 0 0 0 0 0 0 -2.0483 2.3408 3.4957 C 0 0 0 0 0 0 -2.6226 2.8682 4.6785 C 0 0 0 0 0 0 -1.8012 3.3509 5.7121 C 0 0 0 0 0 0 -0.4034 3.3145 5.5736 C 0 0 0 0 0 0 0.1709 2.7935 4.3987 C 0 0 0 0 0 0 -0.6328 2.3034 3.3490 C 0 0 0 0 0 0 -0.0244 1.8144 2.2501 N 0 0 0 0 0 0 -2.6250 4.0932 7.3981 Br 0 0 0 0 0 0 -4.1937 1.8365 2.4981 N 0 0 0 0 0 0 -4.9046 2.0809 1.3030 N 0 0 0 0 0 0 -6.2350 2.4443 1.2794 C 0 0 0 0 0 0 -7.1000 2.2722 2.2941 C 0 0 0 0 0 0 -6.5902 3.1192 -0.0957 C 0 0 0 0 0 0 -5.6161 3.2602 -0.8751 O 0 0 0 0 0 0 -0.0365 -0.2729 0.0594 H 0 0 0 0 0 0 0.9629 1.1858 -0.0052 H 0 0 0 0 0 0 -0.5693 1.1282 -0.8800 H 0 0 0 0 0 0 -2.7691 0.9333 0.4750 H 0 0 0 0 0 0 -3.6921 2.9135 4.8066 H 0 0 0 0 0 0 0.2229 3.6880 6.3697 H 0 0 0 0 0 0 1.2424 2.7641 4.2832 H 0 0 0 0 0 0 -4.6149 2.2390 3.3198 H 0 0 0 0 0 0 -4.4465 2.4657 0.4692 H 0 0 0 0 0 0 -8.1217 2.6060 2.1807 H 0 0 0 0 0 0 -6.8162 1.8052 3.2218 H 0 0 0 0 0 0 -7.7773 3.4693 -0.2630 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03850525 > -37.4704 > 0.000155478 > 1 > ZINC03850525-710 $$$$ ZINC03850718 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 0.3083 -4.3449 -0.9206 C 0 0 0 0 0 0 -0.7709 -5.0787 -0.3958 C 0 0 0 0 0 0 -1.8246 -4.4048 0.2491 C 0 0 0 0 0 0 -1.8013 -3.0018 0.3736 C 0 0 0 0 0 0 -0.7166 -2.2544 -0.1466 C 0 0 0 0 0 0 0.3318 -2.9423 -0.7993 C 0 0 0 0 0 0 -0.7162 -0.7835 -0.0175 C 0 0 0 0 0 0 0.2771 0.0665 0.3357 C 0 0 0 0 0 0 1.6296 -0.2604 0.8019 C 0 0 0 0 0 0 2.1094 -1.3780 0.9620 O 0 0 0 0 0 0 2.3125 0.9254 1.0613 N 0 0 0 0 0 0 1.4665 1.8514 0.8077 C 0 0 0 0 0 0 1.6459 3.2269 0.9157 N 0 0 0 0 0 0 2.5201 3.6181 1.2295 H 0 0 0 0 0 0 0.5644 4.0413 0.5869 C 0 0 0 0 0 0 0.4356 5.3719 0.5961 C 0 0 0 0 0 0 -0.9382 5.8470 0.1572 C 0 0 0 0 0 0 -1.7133 4.5433 -0.1520 C 0 0 0 0 0 0 -0.6948 3.4939 0.1463 C 0 0 0 0 0 0 -0.8522 2.2105 0.0435 N 0 0 0 0 0 0 0.2188 1.4308 0.3724 N 0 0 0 0 0 0 -3.1196 -2.2182 1.1734 Cl 0 0 0 0 0 0 1.1245 -4.8554 -1.4118 H 0 0 0 0 0 0 -0.7887 -6.1553 -0.4843 H 0 0 0 0 0 0 -2.6544 -4.9645 0.6545 H 0 0 0 0 0 0 1.1709 -2.3982 -1.2081 H 0 0 0 0 0 0 -1.6482 -0.3277 -0.3149 H 0 0 0 0 0 0 1.2087 6.0719 0.8813 H 0 0 0 0 0 0 -0.8534 6.4851 -0.7234 H 0 0 0 0 0 0 -1.4126 6.4191 0.9556 H 0 0 0 0 0 0 -2.0295 4.4950 -1.1943 H 0 0 0 0 0 0 -2.5892 4.4292 0.4871 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 M END > ZINC03850718 > 44.1559 > 0.00011046 > 1 > ZINC03850718-711 $$$$ ZINC03850720 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -4.2715 1.0929 1.2509 C 0 0 0 0 0 0 -5.2666 0.3420 0.5981 C 0 0 0 0 0 0 -4.8987 -0.7239 -0.2447 C 0 0 0 0 0 0 -3.5399 -1.0404 -0.4401 C 0 0 0 0 0 0 -2.5334 -0.2842 0.2055 C 0 0 0 0 0 0 -2.9128 0.7777 1.0571 C 0 0 0 0 0 0 -1.1131 -0.6211 0.0152 C 0 0 0 0 0 0 -0.0957 0.2051 -0.3163 C 0 0 0 0 0 0 1.2921 -0.2441 -0.3784 C 0 0 0 0 0 0 1.6947 -1.3749 -0.1194 O 0 0 0 0 0 0 2.0944 0.8233 -0.7690 N 0 0 0 0 0 0 1.2787 1.7965 -0.9352 C 0 0 0 0 0 0 1.5742 3.0898 -1.3551 N 0 0 0 0 0 0 2.5198 3.3681 -1.5653 H 0 0 0 0 0 0 0.5056 3.9643 -1.5365 C 0 0 0 0 0 0 0.4741 5.2368 -1.9451 C 0 0 0 0 0 0 -0.9288 5.8151 -2.0057 C 0 0 0 0 0 0 -1.8422 4.6513 -1.5504 C 0 0 0 0 0 0 -0.8555 3.5639 -1.2851 C 0 0 0 0 0 0 -1.1193 2.3635 -0.8727 N 0 0 0 0 0 0 -0.0600 1.5255 -0.6804 N 0 0 0 0 0 0 -3.1316 -2.3532 -1.4871 Cl 0 0 0 0 0 0 -4.5494 1.9074 1.9045 H 0 0 0 0 0 0 -6.3104 0.5788 0.7461 H 0 0 0 0 0 0 -5.6597 -1.3049 -0.7448 H 0 0 0 0 0 0 -2.1564 1.3543 1.5695 H 0 0 0 0 0 0 -0.8591 -1.6477 0.2444 H 0 0 0 0 0 0 1.3385 5.8273 -2.2156 H 0 0 0 0 0 0 -1.0109 6.6768 -1.3420 H 0 0 0 0 0 0 -1.1609 6.1366 -3.0218 H 0 0 0 0 0 0 -2.4006 4.9001 -0.6477 H 0 0 0 0 0 0 -2.5459 4.3568 -2.3294 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 M END > ZINC03850720 > 42.0268 > 7.68624e-05 > 1 > ZINC03850720-712 $$$$ ZINC03850730 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -6.9839 0.5058 3.4062 C 0 0 0 0 0 0 -6.1367 0.0000 2.4025 C 0 0 0 0 0 0 -6.1370 0.5786 1.1192 C 0 0 0 0 0 0 -6.9777 1.6780 0.8288 C 0 0 0 0 0 0 -7.8374 2.1722 1.8373 C 0 0 0 0 0 0 -7.8352 1.5897 3.1201 C 0 0 0 0 0 0 -8.8941 3.5046 1.5292 Cl 0 0 0 0 0 0 -6.9901 2.2756 -0.5155 C 0 0 0 0 0 0 -5.9435 2.8108 -1.1806 C 0 0 0 0 0 0 -6.0425 3.2985 -2.5520 C 0 0 0 0 0 0 -7.0508 3.2763 -3.2529 O 0 0 0 0 0 0 -4.8017 3.7944 -2.9406 N 0 0 0 0 0 0 -4.0548 3.6310 -1.9124 C 0 0 0 0 0 0 -2.7206 3.9761 -1.7685 N 0 0 0 0 0 0 -2.2208 4.3952 -2.5362 H 0 0 0 0 0 0 -2.0914 3.7697 -0.5384 C 0 0 0 0 0 0 -0.7938 4.0769 -0.3299 C 0 0 0 0 0 0 -0.0530 3.8902 0.9848 C 0 0 0 0 0 0 -1.0206 3.8464 2.1806 C 0 0 0 0 0 0 -2.2274 2.9229 1.9354 C 0 0 0 0 0 0 -2.8411 3.1786 0.5840 C 0 0 0 0 0 0 -4.0870 2.8566 0.4092 N 0 0 0 0 0 0 -4.6486 3.0536 -0.8092 N 0 0 0 0 0 0 -5.3274 0.0628 0.1629 F 0 0 0 0 0 0 -6.9862 0.0593 4.3901 H 0 0 0 0 0 0 -5.4879 -0.8386 2.6089 H 0 0 0 0 0 0 -8.4921 1.9784 3.8851 H 0 0 0 0 0 0 -7.9332 2.2056 -1.0400 H 0 0 0 0 0 0 -0.2001 4.4783 -1.1393 H 0 0 0 0 0 0 0.5319 2.9712 0.9256 H 0 0 0 0 0 0 0.6564 4.7086 1.1154 H 0 0 0 0 0 0 -0.4909 3.5452 3.0850 H 0 0 0 0 0 0 -1.3875 4.8571 2.3688 H 0 0 0 0 0 0 -2.9680 3.0593 2.7244 H 0 0 0 0 0 0 -1.9081 1.8816 1.9837 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 23 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 23 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 M END > ZINC03850730 > 31.9623 > 0.000140676 > 1 > ZINC03850730-713 $$$$ ZINC03850771 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 10.3040 6.7185 0.7590 C 0 0 0 0 0 0 8.8849 6.6844 0.7249 O 0 0 0 0 0 0 8.2686 5.4771 0.4820 C 0 0 0 0 0 0 8.9581 4.2603 0.2550 C 0 0 0 0 0 0 8.2435 3.0709 0.0138 C 0 0 0 0 0 0 6.8362 3.0745 -0.0048 C 0 0 0 0 0 0 6.1415 4.2831 0.2214 C 0 0 0 0 0 0 6.8602 5.4741 0.4623 C 0 0 0 0 0 0 4.6604 4.2763 0.2033 C 0 0 0 0 0 0 3.9952 5.3001 0.3763 O 0 0 0 0 0 0 4.0221 2.9657 -0.0404 C 0 0 0 0 0 0 4.8026 1.8832 -0.2438 C 0 0 0 0 0 0 6.1756 1.8931 -0.2470 O 0 0 0 0 0 0 2.5658 2.9026 -0.0465 C 0 0 0 0 0 0 1.7650 2.1639 0.7536 C 0 0 0 0 0 0 2.1636 1.2932 1.8586 C 0 0 0 0 0 0 3.3044 1.0615 2.2483 O 0 0 0 0 0 0 1.0959 0.7428 2.4416 N 0 0 0 0 0 0 -0.1323 1.0334 1.9867 C 0 0 0 0 0 0 -1.5489 0.4293 2.5988 S 0 0 0 0 0 0 0.0063 2.1377 0.6573 S 0 0 0 0 0 0 10.6993 6.0787 1.5493 H 0 0 0 0 0 0 10.7331 6.4194 -0.1982 H 0 0 0 0 0 0 10.6343 7.7368 0.9639 H 0 0 0 0 0 0 10.0359 4.2114 0.2607 H 0 0 0 0 0 0 8.7773 2.1478 -0.1579 H 0 0 0 0 0 0 6.3285 6.3993 0.6360 H 0 0 0 0 0 0 4.4160 0.8907 -0.4206 H 0 0 0 0 0 0 2.0756 3.5126 -0.7915 H 0 0 0 0 0 0 1.2045 0.1171 3.2224 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M END > ZINC03850771 > -7.92706 > 9.79241e-05 > 1 > ZINC03850771-714 $$$$ ZINC03850773 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -5.7901 2.6792 1.5235 C 0 0 0 0 0 0 -4.5937 1.9472 1.3019 O 0 0 0 0 0 0 -3.4100 2.6454 1.2144 C 0 0 0 0 0 0 -3.3032 4.0533 1.3317 C 0 0 0 0 0 0 -2.0479 4.6835 1.2286 C 0 0 0 0 0 0 -0.8837 3.9241 1.0079 C 0 0 0 0 0 0 -0.9816 2.5201 0.8897 C 0 0 0 0 0 0 -2.2412 1.8911 0.9936 C 0 0 0 0 0 0 0.2488 1.7290 0.6560 C 0 0 0 0 0 0 0.2298 0.5015 0.5449 O 0 0 0 0 0 0 1.5058 2.5019 0.5609 C 0 0 0 0 0 0 1.4626 3.8449 0.6907 C 0 0 0 0 0 0 0.3228 4.5770 0.9133 O 0 0 0 0 0 0 2.7426 1.7754 0.3130 C 0 0 0 0 0 0 3.6297 2.0483 -0.6661 C 0 0 0 0 0 0 4.8601 1.2960 -0.8681 C 0 0 0 0 0 0 5.2666 0.3636 -0.1800 O 0 0 0 0 0 0 5.5342 1.7554 -1.9253 N 0 0 0 0 0 0 5.0401 2.7869 -2.6282 C 0 0 0 0 0 0 5.7579 3.4747 -3.9540 S 0 0 0 0 0 0 3.5356 3.2849 -1.9218 S 0 0 0 0 0 0 -6.6316 1.9878 1.5673 H 0 0 0 0 0 0 -5.7576 3.2189 2.4709 H 0 0 0 0 0 0 -5.9834 3.3822 0.7122 H 0 0 0 0 0 0 -4.1695 4.6739 1.5011 H 0 0 0 0 0 0 -1.9765 5.7574 1.3194 H 0 0 0 0 0 0 -2.3168 0.8164 0.9031 H 0 0 0 0 0 0 2.3329 4.4815 0.6340 H 0 0 0 0 0 0 2.9655 0.9546 0.9829 H 0 0 0 0 0 0 6.4083 1.3371 -2.1972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M END > ZINC03850773 > -10.406 > 6.21361e-05 > 1 > ZINC03850773-715 $$$$ ZINC03851402 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.2155 3.2431 0.9313 C 0 0 0 0 0 0 2.0073 3.7423 0.3066 N 0 0 0 0 0 0 1.5514 5.0539 0.3797 C 0 0 0 0 0 0 0.3886 5.1650 -0.3349 C 0 0 0 0 0 0 0.0818 3.8737 -0.8705 C 0 0 0 0 0 0 1.1218 2.9895 -0.4562 C 0 0 0 0 0 0 1.1225 1.6301 -0.8222 C 0 0 0 0 0 0 0.0762 1.1209 -1.6140 C 0 0 0 0 0 0 -0.9624 1.9740 -2.0341 C 0 0 0 0 0 0 -0.9577 3.3354 -1.6654 C 0 0 0 0 0 0 -0.4513 6.3639 -0.5105 C 0 0 0 0 0 0 -0.1393 7.6591 -0.7958 C 0 0 0 0 0 0 1.1990 8.2191 -1.1621 C 0 0 0 0 0 0 1.4273 9.4386 -1.3814 N 0 0 0 0 0 0 0.2924 10.3167 -1.2600 C 0 0 0 0 0 0 -0.9113 10.0005 -0.9794 N 0 0 0 0 0 0 -1.2331 8.6586 -0.7438 C 0 0 0 0 0 0 -2.4003 8.3513 -0.4958 O 0 0 0 0 0 0 0.5983 12.0347 -1.5376 S 0 0 0 0 0 0 2.2135 7.3158 -1.3119 O 0 0 0 0 0 0 3.8782 2.8316 0.1694 H 0 0 0 0 0 0 3.7347 4.0457 1.4557 H 0 0 0 0 0 0 2.9617 2.4587 1.6449 H 0 0 0 0 0 0 2.0935 5.8096 0.9297 H 0 0 0 0 0 0 1.9224 0.9846 -0.4947 H 0 0 0 0 0 0 0.0692 0.0781 -1.8994 H 0 0 0 0 0 0 -1.7659 1.5835 -2.6433 H 0 0 0 0 0 0 -1.7551 3.9838 -1.9948 H 0 0 0 0 0 0 -1.4826 6.1421 -0.2769 H 0 0 0 0 0 0 -0.6615 12.4265 -1.3345 H 0 0 0 0 0 0 2.9288 7.8393 -1.6364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03851402 > -1.13295 > 0.000100442 > 1 > ZINC03851402-716 $$$$ ZINC03851980 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 10.9225 0.5743 1.3659 C 0 0 0 0 0 0 10.2836 0.7871 0.0096 C 0 0 0 0 0 0 11.0242 0.9555 -1.1109 C 0 0 0 0 0 0 10.3687 1.1587 -2.4000 C 0 0 0 0 0 0 10.9602 1.3208 -3.4636 O 0 0 0 0 0 0 9.0231 1.1591 -2.3520 N 0 0 0 0 0 0 8.5385 1.2918 -3.2242 H 0 0 0 0 0 0 8.2863 0.9841 -1.1818 C 0 0 0 0 0 0 8.8848 0.8066 -0.0459 N 0 0 0 0 0 0 6.5138 1.0544 -1.5367 S 0 0 0 0 0 0 5.8400 0.7619 0.1210 C 0 0 0 0 0 0 4.3444 0.8198 0.0591 C 0 0 0 0 0 0 3.5475 1.8843 -0.2657 C 0 0 0 0 0 0 2.2394 1.4357 -0.1969 N 0 0 0 0 0 0 1.0571 2.0735 -0.4234 C 0 0 0 0 0 0 -0.1215 1.3802 -0.2814 C 0 0 0 0 0 0 -0.1086 0.0163 0.0964 C 0 0 0 0 0 0 1.0843 -0.6318 0.3257 C 0 0 0 0 0 0 2.3067 0.0710 0.1826 C 0 0 0 0 0 0 3.5734 -0.3010 0.3381 N 0 0 0 0 0 0 -1.6218 2.1784 -0.5655 Cl 0 0 0 0 0 0 10.1742 0.3314 2.1213 H 0 0 0 0 0 0 11.6403 -0.2455 1.3256 H 0 0 0 0 0 0 11.4464 1.4761 1.6836 H 0 0 0 0 0 0 12.1031 0.9412 -1.0655 H 0 0 0 0 0 0 6.2277 1.5139 0.8086 H 0 0 0 0 0 0 6.1838 -0.2088 0.4812 H 0 0 0 0 0 0 3.7749 2.9013 -0.5440 H 0 0 0 0 0 0 1.0981 3.1165 -0.7104 H 0 0 0 0 0 0 -1.0456 -0.5223 0.2056 H 0 0 0 0 0 0 1.1186 -1.6752 0.6151 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 M END > ZINC03851980 > -40.2853 > 0.000173793 > 1 > ZINC03851980-717 $$$$ ZINC03851980 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 10.8342 1.9694 1.0665 C 0 0 0 0 0 0 10.2578 1.1501 -0.0690 C 0 0 0 0 0 0 11.0494 0.5386 -0.9813 C 0 0 0 0 0 0 10.4547 -0.2430 -2.0621 C 0 0 0 0 0 0 11.0884 -0.8306 -2.9321 O 0 0 0 0 0 0 9.1087 -0.2853 -2.0508 N 0 0 0 0 0 0 8.6790 -0.8192 -2.7879 H 0 0 0 0 0 0 8.3208 0.3555 -1.0969 C 0 0 0 0 0 0 8.8626 1.0452 -0.1441 N 0 0 0 0 0 0 6.5586 0.0696 -1.4102 S 0 0 0 0 0 0 5.8436 1.0122 -0.0306 C 0 0 0 0 0 0 4.3422 0.9347 -0.0611 C 0 0 0 0 0 0 3.5112 1.5478 0.8556 C 0 0 0 0 0 0 2.2488 1.1992 0.4265 N 0 0 0 0 0 0 1.0683 1.5772 1.0273 C 0 0 0 0 0 0 -0.1149 1.1400 0.4679 C 0 0 0 0 0 0 -0.0925 0.3234 -0.6955 C 0 0 0 0 0 0 1.1121 -0.0367 -1.2721 C 0 0 0 0 0 0 2.2556 0.4400 -0.6543 C 0 0 0 0 0 0 -1.6179 1.5840 1.1797 Cl 0 0 0 0 0 0 10.0484 2.3841 1.6986 H 0 0 0 0 0 0 11.4808 1.3517 1.6907 H 0 0 0 0 0 0 11.4267 2.7972 0.6752 H 0 0 0 0 0 0 12.1253 0.6208 -0.9216 H 0 0 0 0 0 0 6.1795 2.0482 -0.0997 H 0 0 0 0 0 0 6.2331 0.6141 0.9078 H 0 0 0 0 0 0 3.7273 2.1649 1.7224 H 0 0 0 0 0 0 1.1205 2.2024 1.9143 H 0 0 0 0 0 0 -1.0329 -0.0138 -1.1254 H 0 0 0 0 0 0 1.1726 -0.6583 -2.1599 H 0 0 0 0 0 0 3.5317 0.2561 -0.9838 N 0 3 0 0 0 0 3.8914 -0.2795 -1.7652 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 2 0 0 0 31 32 1 0 0 0 M CHG 1 31 1 M END > ZINC03851980 > 0.206875 > 0.000151008 > 1 > ZINC03851980-718 $$$$ ZINC03851982 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -8.3461 -1.5611 0.7918 C 0 0 0 0 0 0 -7.3125 -0.9664 1.4801 C 0 0 0 0 0 0 -6.1178 -0.6237 0.7990 C 0 0 0 0 0 0 -4.9888 -0.0545 1.2091 N 0 0 0 0 0 0 -4.1673 0.0280 0.0925 C 0 0 0 0 0 0 -4.7966 -0.4891 -1.0077 C 0 0 0 0 0 0 -6.0447 -0.9155 -0.5868 N 0 0 0 0 0 0 -7.0694 -1.5043 -1.2643 C 0 0 0 0 0 0 -8.2227 -1.8321 -0.5918 C 0 0 0 0 0 0 -9.5243 -2.5769 -1.4403 Cl 0 0 0 0 0 0 -2.7908 0.6112 0.1890 C 0 0 0 0 0 0 -1.5732 -0.6717 -0.2100 S 0 0 0 0 0 0 -0.0418 0.2815 -0.0732 C 0 0 0 0 0 0 1.0621 -0.5366 -0.3197 N 0 0 0 0 0 0 0.9153 -1.5100 -0.5285 H 0 0 0 0 0 0 2.3406 -0.1101 -0.2939 C 0 0 0 0 0 0 3.2666 -0.8825 -0.5229 O 0 0 0 0 0 0 2.5041 1.3063 0.0200 C 0 0 0 0 0 0 1.4098 2.0639 0.2525 C 0 0 0 0 0 0 0.1151 1.5386 0.2026 N 0 0 0 0 0 0 -9.2617 -1.8243 1.3137 H 0 0 0 0 0 0 -7.3841 -0.7502 2.5392 H 0 0 0 0 0 0 -4.4840 -0.6040 -2.0337 H 0 0 0 0 0 0 -6.9281 -1.6919 -2.3211 H 0 0 0 0 0 0 -2.5925 0.9935 1.1913 H 0 0 0 0 0 0 -2.6764 1.4475 -0.5011 H 0 0 0 0 0 0 3.4948 1.7341 0.0646 H 0 0 0 0 0 0 1.4905 3.1151 0.4888 H 0 0 0 0 0 0 1 9 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 20 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 M END > ZINC03851982 > -39.5918 > 0.000110149 > 1 > ZINC03851982-719 $$$$ ZINC03851982 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -8.0858 -2.0595 0.7958 C 0 0 0 0 0 0 -6.7603 -2.0972 1.1881 C 0 0 0 0 0 0 -5.8915 -1.2715 0.4981 C 0 0 0 0 0 0 -4.1217 -0.1643 -0.2674 C 0 0 0 0 0 0 -5.2059 0.2508 -1.0163 C 0 0 0 0 0 0 -6.2556 -0.4722 -0.4884 N 0 0 0 0 0 0 -7.5678 -0.4084 -0.9061 C 0 0 0 0 0 0 -8.4945 -1.2047 -0.2642 C 0 0 0 0 0 0 -10.1455 -1.1608 -0.7493 Cl 0 0 0 0 0 0 -2.7165 0.3375 -0.4550 C 0 0 0 0 0 0 -1.5919 -0.4601 0.7286 S 0 0 0 0 0 0 -0.0328 0.3340 0.2564 C 0 0 0 0 0 0 1.0209 -0.1268 1.0466 N 0 0 0 0 0 0 0.8524 -0.8119 1.7641 H 0 0 0 0 0 0 2.2969 0.2894 0.9201 C 0 0 0 0 0 0 3.1738 -0.1590 1.6500 O 0 0 0 0 0 0 2.5132 1.2828 -0.1276 C 0 0 0 0 0 0 1.4647 1.7018 -0.8700 C 0 0 0 0 0 0 0.1677 1.2158 -0.6714 N 0 0 0 0 0 0 -8.8253 -2.6824 1.2942 H 0 0 0 0 0 0 -6.4050 -2.7348 1.9921 H 0 0 0 0 0 0 -5.2806 0.9645 -1.8308 H 0 0 0 0 0 0 -7.8182 0.2641 -1.7213 H 0 0 0 0 0 0 -2.6688 1.4183 -0.3128 H 0 0 0 0 0 0 -2.3643 0.1341 -1.4675 H 0 0 0 0 0 0 3.5065 1.6724 -0.2991 H 0 0 0 0 0 0 1.5891 2.4359 -1.6536 H 0 0 0 0 0 0 -4.5826 -1.1082 0.6620 N 0 3 0 0 0 0 -3.9920 -1.5765 1.3396 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 6 1 0 0 0 3 28 2 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 28 29 1 0 0 0 M CHG 1 28 1 M END > ZINC03851982 > 0.904647 > 0.000159647 > 1 > ZINC03851982-720 $$$$ ZINC03852351 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.2930 -1.1579 8.4016 C 0 0 0 0 0 0 -3.4783 -0.0148 8.5179 C 0 0 0 0 0 0 -3.1393 0.7281 7.3697 C 0 0 0 0 0 0 -3.6039 0.3285 6.1015 C 0 0 0 0 0 0 -4.4338 -0.8094 5.9897 C 0 0 0 0 0 0 -4.7718 -1.5545 7.1375 C 0 0 0 0 0 0 -4.9155 -1.1916 4.6664 C 0 0 0 0 0 0 -4.4453 -0.5842 3.5653 C 0 0 0 0 0 0 -3.3561 0.4711 3.7120 C 0 0 0 0 0 0 -3.2758 1.0897 5.0019 O 0 0 0 0 0 0 -4.9427 -0.9359 2.2442 C 0 0 0 0 0 0 -6.2070 -0.8554 1.7693 C 0 0 0 0 0 0 -7.4015 -0.3387 2.4378 C 0 0 0 0 0 0 -7.4449 0.0337 3.6119 O 0 0 0 0 0 0 -8.4759 -0.3558 1.6174 N 0 0 0 0 0 0 -8.3377 -0.9568 0.4068 C 0 0 0 0 0 0 -9.4867 -1.3719 -0.7395 S 0 0 0 0 0 0 -6.6742 -1.3750 0.1678 S 0 0 0 0 0 0 -9.7650 0.2109 2.0602 C 0 0 0 0 0 0 -9.8873 1.6589 1.5843 C 0 0 0 0 0 0 -8.9642 2.1177 0.8717 O 0 0 0 0 0 0 -4.5601 -1.7248 9.2813 H 0 0 0 0 0 0 -3.1194 0.2985 9.4871 H 0 0 0 0 0 0 -2.5240 1.6110 7.4568 H 0 0 0 0 0 0 -5.4073 -2.4234 7.0505 H 0 0 0 0 0 0 -5.6945 -1.9369 4.6045 H 0 0 0 0 0 0 -2.3938 0.0112 3.4860 H 0 0 0 0 0 0 -3.5162 1.2531 2.9690 H 0 0 0 0 0 0 -4.2085 -1.3428 1.5658 H 0 0 0 0 0 0 -9.8609 0.2103 3.1461 H 0 0 0 0 0 0 -10.6247 -0.3511 1.6987 H 0 0 0 0 0 0 -10.9157 2.2734 1.9311 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03852351 > -27.0329 > 6.39554e-05 > 1 > ZINC03852351-721 $$$$ ZINC03852896 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.4257 0.5206 0.1523 C 0 0 0 0 0 0 1.9359 0.6707 0.0427 C 0 0 0 0 0 0 1.1854 1.8680 -0.1613 C 0 0 0 0 0 0 -0.0957 1.3828 -0.1869 C 0 0 0 0 0 0 -0.0995 0.0143 0.0032 N 0 0 0 0 0 0 1.1776 -0.4143 0.1259 N 0 0 0 0 0 0 -1.1698 -0.9127 0.0566 C 0 0 0 0 0 0 -2.3429 -0.6300 0.7916 C 0 0 0 0 0 0 -3.3958 -1.5651 0.8373 C 0 0 0 0 0 0 -3.2801 -2.7918 0.1556 C 0 0 0 0 0 0 -2.1081 -3.0862 -0.5672 C 0 0 0 0 0 0 -1.0554 -2.1511 -0.6131 C 0 0 0 0 0 0 -1.5576 2.2754 -0.3940 Cl 0 0 0 0 0 0 1.7344 3.1908 -0.3299 C 0 0 0 0 0 0 1.2773 4.2072 -1.0894 C 0 0 0 0 0 0 1.8851 5.5140 -1.1868 C 0 0 0 0 0 0 2.8733 5.9660 -0.6140 O 0 0 0 0 0 0 1.1177 6.1534 -2.0723 N 0 0 0 0 0 0 0.0929 5.4219 -2.5580 C 0 0 0 0 0 0 -1.0536 5.8911 -3.6533 S 0 0 0 0 0 0 0.2073 4.2265 -1.9549 N 0 0 0 0 0 0 3.9320 1.0315 -0.6665 H 0 0 0 0 0 0 3.7914 0.9431 1.0879 H 0 0 0 0 0 0 3.7273 -0.5271 0.1227 H 0 0 0 0 0 0 -2.4401 0.2995 1.3326 H 0 0 0 0 0 0 -4.2912 -1.3425 1.3996 H 0 0 0 0 0 0 -4.0872 -3.5095 0.1924 H 0 0 0 0 0 0 -2.0136 -4.0300 -1.0844 H 0 0 0 0 0 0 -0.1549 -2.3829 -1.1639 H 0 0 0 0 0 0 2.6160 3.4154 0.2563 H 0 0 0 0 0 0 1.2761 7.1043 -2.3618 H 0 0 0 0 0 0 -0.4421 3.4637 -2.0823 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 M END > ZINC03852896 > 11.7599 > 8.18693e-05 > 1 > ZINC03852896-722 $$$$ ZINC03853097 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.8838 0.8601 -1.4569 C 0 0 0 0 0 0 -2.3750 1.8823 -0.4843 C 0 0 0 0 0 0 -1.1345 1.8898 0.2211 C 0 0 0 0 0 0 -1.2190 3.0545 0.9263 C 0 0 0 0 0 0 -2.4366 3.6606 0.7001 N 0 0 0 0 0 0 -3.1341 2.9367 -0.2044 N 0 0 0 0 0 0 -2.9641 4.8576 1.2377 C 0 0 0 0 0 0 -2.8022 5.1541 2.6094 C 0 0 0 0 0 0 -3.3193 6.3524 3.1403 C 0 0 0 0 0 0 -4.0039 7.2562 2.3046 C 0 0 0 0 0 0 -4.1794 6.9583 0.9392 C 0 0 0 0 0 0 -3.6639 5.7599 0.4076 C 0 0 0 0 0 0 -0.2396 3.6001 1.7004 O 0 0 0 0 0 0 -0.0632 0.9335 0.1709 C 0 0 0 0 0 0 0.5620 0.3266 1.2031 C 0 0 0 0 0 0 0.2074 0.3854 2.6226 C 0 0 0 0 0 0 -0.7677 0.9318 3.1346 O 0 0 0 0 0 0 1.0842 -0.3023 3.3580 N 0 0 0 0 0 0 2.0837 -0.9636 2.7553 C 0 0 0 0 0 0 3.2357 -1.8720 3.5275 S 0 0 0 0 0 0 1.9643 -0.7267 1.0423 S 0 0 0 0 0 0 -2.4919 -0.1305 -1.2275 H 0 0 0 0 0 0 -3.9720 0.7974 -1.4322 H 0 0 0 0 0 0 -2.5871 1.1113 -2.4748 H 0 0 0 0 0 0 -2.3039 4.4536 3.2650 H 0 0 0 0 0 0 -3.2001 6.5738 4.1913 H 0 0 0 0 0 0 -4.4042 8.1735 2.7127 H 0 0 0 0 0 0 -4.7130 7.6458 0.2989 H 0 0 0 0 0 0 -3.8027 5.5290 -0.6392 H 0 0 0 0 0 0 -0.5614 4.4407 1.9867 H 0 0 0 0 0 0 0.3557 0.7430 -0.8056 H 0 0 0 0 0 0 0.9827 -0.3501 4.3575 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M END > ZINC03853097 > -1.74102 > 7.54599e-05 > 1 > ZINC03853097-723 $$$$ ZINC03853098 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.0928 2.1998 0.0753 C 0 0 0 0 0 0 0.0619 1.2460 -0.0173 C 0 0 0 0 0 0 0.0214 -0.1732 -0.1653 C 0 0 0 0 0 0 1.3511 -0.4874 -0.1945 C 0 0 0 0 0 0 2.1139 0.6544 -0.0586 N 0 0 0 0 0 0 1.2987 1.7280 0.0267 N 0 0 0 0 0 0 3.5201 0.8087 -0.0161 C 0 0 0 0 0 0 4.3193 -0.0924 0.7227 C 0 0 0 0 0 0 5.7195 0.0615 0.7506 C 0 0 0 0 0 0 6.3270 1.1184 0.0454 C 0 0 0 0 0 0 5.5339 2.0272 -0.6815 C 0 0 0 0 0 0 4.1337 1.8748 -0.7092 C 0 0 0 0 0 0 1.8921 -1.7310 -0.3111 O 0 0 0 0 0 0 -1.1487 -1.0040 -0.2723 C 0 0 0 0 0 0 -1.3436 -2.0523 -1.0996 C 0 0 0 0 0 0 -2.5526 -2.8653 -1.0905 C 0 0 0 0 0 0 -3.5220 -2.7264 -0.3477 O 0 0 0 0 0 0 -2.4963 -3.8208 -2.0215 N 0 0 0 0 0 0 -1.4181 -3.9086 -2.8157 C 0 0 0 0 0 0 -1.2027 -5.0307 -4.0171 S 0 0 0 0 0 0 -0.2975 -2.6575 -2.3865 S 0 0 0 0 0 0 -1.5187 2.1963 1.0783 H 0 0 0 0 0 0 -0.7872 3.2214 -0.1527 H 0 0 0 0 0 0 -1.8826 1.9280 -0.6246 H 0 0 0 0 0 0 3.8635 -0.8911 1.2903 H 0 0 0 0 0 0 6.3280 -0.6257 1.3210 H 0 0 0 0 0 0 7.4009 1.2387 0.0699 H 0 0 0 0 0 0 5.9974 2.8444 -1.2153 H 0 0 0 0 0 0 3.5256 2.5756 -1.2639 H 0 0 0 0 0 0 2.8125 -1.6105 -0.4890 H 0 0 0 0 0 0 -1.9434 -0.7984 0.4320 H 0 0 0 0 0 0 -3.2560 -4.4702 -2.1360 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M END > ZINC03853098 > -5.87905 > 5.4932e-05 > 1 > ZINC03853098-724 $$$$ ZINC03853289 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.0852 1.0265 -0.0587 C 0 0 0 0 0 0 -1.0627 1.7063 0.0806 C 0 0 0 0 0 0 -1.1695 3.2213 0.0626 C 0 0 0 0 0 0 -2.0264 3.7006 -1.0450 N 0 0 0 0 0 0 -3.3707 3.7746 -0.8904 C 0 0 0 0 0 0 -3.9109 3.3562 0.1291 O 0 0 0 0 0 0 -4.0450 4.3311 -2.0730 C 0 0 0 0 0 0 -5.3582 4.6733 -2.2285 C 0 0 0 0 0 0 -6.0425 5.1641 -3.4464 C 0 0 0 0 0 0 -5.6042 5.4464 -4.7598 C 0 0 0 0 0 0 -6.5454 5.9021 -5.7100 C 0 0 0 0 0 0 -7.9041 6.0726 -5.3577 C 0 0 0 0 0 0 -8.3422 5.7893 -4.0469 C 0 0 0 0 0 0 -7.3813 5.3379 -3.1271 C 0 0 0 0 0 0 -7.5630 5.0054 -1.7928 N 0 0 0 0 0 0 -6.4178 4.6549 -1.1987 C 0 0 0 0 0 0 -6.3581 4.4685 0.0088 O 0 0 0 0 0 0 -6.1418 6.1774 -6.9713 F 0 0 0 0 0 0 -2.8079 4.4780 -3.3113 S 0 0 0 0 0 0 -1.5161 4.0224 -2.2614 C 0 0 0 0 0 0 0.0685 4.0079 -2.7899 S 0 0 0 0 0 0 0.0996 -0.0535 -0.0321 H 0 0 0 0 0 0 1.0273 1.5364 -0.2030 H 0 0 0 0 0 0 -1.9874 1.1628 0.2237 H 0 0 0 0 0 0 -1.5807 3.5380 1.0233 H 0 0 0 0 0 0 -0.1752 3.6688 0.0407 H 0 0 0 0 0 0 -4.5816 5.3295 -5.0742 H 0 0 0 0 0 0 -8.6062 6.4222 -6.1004 H 0 0 0 0 0 0 -9.3780 5.9175 -3.7682 H 0 0 0 0 0 0 -8.4384 5.0976 -1.3024 H 0 0 0 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC03853289 > 12.7097 > 7.54005e-05 > 1 > ZINC03853289-725 $$$$ ZINC03853290 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.9456 1.9416 2.1388 C 0 0 0 0 0 0 -2.8547 1.4499 1.5330 C 0 0 0 0 0 0 -2.4223 1.8152 0.1227 C 0 0 0 0 0 0 -1.1132 2.5065 0.1052 N 0 0 0 0 0 0 -1.0524 3.8594 0.1608 C 0 0 0 0 0 0 -2.0640 4.5378 0.3048 O 0 0 0 0 0 0 0.3148 4.3744 0.0811 C 0 0 0 0 0 0 0.7198 5.6791 0.0099 C 0 0 0 0 0 0 0.0006 6.9791 -0.1028 C 0 0 0 0 0 0 -1.3482 7.3592 -0.3013 C 0 0 0 0 0 0 -1.6781 8.7314 -0.3681 C 0 0 0 0 0 0 -0.6778 9.7221 -0.2555 C 0 0 0 0 0 0 0.6719 9.3515 -0.0930 C 0 0 0 0 0 0 0.9646 7.9792 -0.0293 C 0 0 0 0 0 0 2.2155 7.3908 0.0693 N 0 0 0 0 0 0 2.1426 6.0586 0.0575 C 0 0 0 0 0 0 3.1422 5.3474 0.0877 O 0 0 0 0 0 0 -2.9655 9.1037 -0.5544 F 0 0 0 0 0 0 1.3643 2.9541 0.1294 S 0 0 0 0 0 0 0.0614 1.8255 0.0870 C 0 0 0 0 0 0 0.3280 0.1766 0.0519 S 0 0 0 0 0 0 -4.5912 2.6527 1.6429 H 0 0 0 0 0 0 -4.2087 1.6420 3.1430 H 0 0 0 0 0 0 -2.2326 0.7409 2.0626 H 0 0 0 0 0 0 -3.1928 2.4346 -0.3410 H 0 0 0 0 0 0 -2.4104 0.9109 -0.4869 H 0 0 0 0 0 0 -2.1543 6.6628 -0.4330 H 0 0 0 0 0 0 -0.9527 10.7650 -0.3130 H 0 0 0 0 0 0 1.4477 10.1007 -0.0313 H 0 0 0 0 0 0 3.0800 7.9073 0.1023 H 0 0 0 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC03853290 > 12.0366 > 5.70365e-05 > 1 > ZINC03853290-726 $$$$ ZINC03853509 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.1101 10.5316 0.5681 C 0 0 0 0 0 0 -0.0116 9.6351 0.0368 C 0 0 0 0 0 0 1.1572 10.1675 -0.5395 C 0 0 0 0 0 0 2.1277 9.2678 -1.0086 C 0 0 0 0 0 0 1.8954 7.8850 -0.8872 C 0 0 0 0 0 0 0.6918 7.4330 -0.3061 C 0 0 0 0 0 0 -0.2260 8.3097 0.1542 N 0 0 0 0 0 0 0.5536 6.0286 -0.2119 N 0 0 0 0 0 0 -0.5371 5.2975 0.0726 C 0 0 0 0 0 0 -1.6898 5.7183 0.1425 O 0 0 0 0 0 0 -0.2748 3.8219 0.1752 C 0 0 0 0 0 0 0.9000 3.3289 0.7891 C 0 0 0 0 0 0 1.1170 1.9418 0.8913 C 0 0 0 0 0 0 0.1593 1.0392 0.3901 C 0 0 0 0 0 0 -1.0304 1.5105 -0.2119 C 0 0 0 0 0 0 -1.2365 2.9064 -0.3081 C 0 0 0 0 0 0 -2.0380 0.5614 -0.7301 N 0 3 0 0 0 0 -1.8256 -0.6394 -0.5922 O 0 0 0 0 0 0 -3.0354 1.0160 -1.2807 O 0 5 0 0 0 0 1.4795 12.2786 -0.7106 I 0 0 0 0 0 0 -0.7263 11.1684 1.3648 H 0 0 0 0 0 0 -1.4975 11.1662 -0.2286 H 0 0 0 0 0 0 -1.9389 9.9468 0.9690 H 0 0 0 0 0 0 3.0393 9.6346 -1.4566 H 0 0 0 0 0 0 2.6399 7.1936 -1.2516 H 0 0 0 0 0 0 1.3866 5.4934 -0.3769 H 0 0 0 0 0 0 1.6339 4.0056 1.2039 H 0 0 0 0 0 0 2.0142 1.5665 1.3633 H 0 0 0 0 0 0 0.3354 -0.0238 0.4768 H 0 0 0 0 0 0 -2.1456 3.2836 -0.7576 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC03853509 > -15.1745 > 0.000124149 > 1 > ZINC03853509-727 $$$$ ZINC03853516 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -7.0238 -1.2889 -0.1693 C 0 0 0 0 0 0 -6.5324 0.1432 -0.1676 C 0 0 0 0 0 0 -7.4291 1.2278 -0.2023 C 0 0 0 0 0 0 -6.8920 2.5250 -0.1982 C 0 0 0 0 0 0 -5.4946 2.6872 -0.1599 C 0 0 0 0 0 0 -4.6643 1.5472 -0.1265 C 0 0 0 0 0 0 -5.1951 0.3056 -0.1310 N 0 0 0 0 0 0 -3.2760 1.8128 -0.0894 N 0 0 0 0 0 0 -2.2355 0.9644 -0.0526 C 0 0 0 0 0 0 -2.2965 -0.2634 -0.0438 O 0 0 0 0 0 0 -0.9199 1.6315 -0.0209 C 0 0 0 0 0 0 0.3438 1.1003 0.0195 C 0 0 0 0 0 0 1.2544 2.1959 0.0360 C 0 0 0 0 0 0 0.4664 3.3120 0.0041 C 0 0 0 0 0 0 -0.8591 2.9989 -0.0309 O 0 0 0 0 0 0 0.9412 4.6644 0.0060 N 0 3 0 0 0 0 2.1525 4.8573 0.0387 O 0 0 0 0 0 0 0.1038 5.5598 -0.0254 O 0 5 0 0 0 0 -9.5521 0.9453 -0.2602 I 0 0 0 0 0 0 -7.6550 -1.4726 0.6998 H 0 0 0 0 0 0 -7.6047 -1.4877 -1.0696 H 0 0 0 0 0 0 -6.1913 -1.9928 -0.1397 H 0 0 0 0 0 0 -7.5443 3.3852 -0.2240 H 0 0 0 0 0 0 -5.0818 3.6848 -0.1567 H 0 0 0 0 0 0 -3.0113 2.7832 -0.0902 H 0 0 0 0 0 0 0.5702 0.0429 0.0350 H 0 0 0 0 0 0 2.3345 2.1779 0.0668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC03853516 > -14.8302 > 0.000204363 > 1 > ZINC03853516-728 $$$$ ZINC03853517 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.7237 1.8421 -0.2642 C 0 0 0 0 0 0 -1.4242 2.6181 -0.2232 C 0 0 0 0 0 0 -0.1778 1.9639 -0.2045 C 0 0 0 0 0 0 0.9805 2.7566 -0.1649 C 0 0 0 0 0 0 0.8510 4.1578 -0.1435 C 0 0 0 0 0 0 -0.4365 4.7344 -0.1509 C 0 0 0 0 0 0 -1.5414 3.9606 -0.2088 N 0 0 0 0 0 0 -0.4700 6.1479 -0.1458 N 0 0 0 0 0 0 -1.4919 6.9698 0.1463 C 0 0 0 0 0 0 -2.5944 6.6360 0.5732 O 0 0 0 0 0 0 -1.1718 8.4241 -0.0396 C 0 0 0 0 0 0 -0.6556 8.8671 -1.2808 C 0 0 0 0 0 0 -0.4131 10.2349 -1.5089 C 0 0 0 0 0 0 -0.6936 11.1749 -0.5013 C 0 0 0 0 0 0 -1.2073 10.7435 0.7363 C 0 0 0 0 0 0 -1.4418 9.3723 0.9847 C 0 0 0 0 0 0 -1.9230 8.9681 2.3179 N 0 3 0 0 0 0 -2.8884 9.5687 2.7769 O 0 0 0 0 0 0 -1.2721 8.1254 2.9286 O 0 5 0 0 0 0 -0.0153 -0.1722 -0.2365 I 0 0 0 0 0 0 -2.8010 1.1902 0.6057 H 0 0 0 0 0 0 -3.5846 2.5117 -0.2631 H 0 0 0 0 0 0 -2.7700 1.2291 -1.1639 H 0 0 0 0 0 0 1.9566 2.2948 -0.1504 H 0 0 0 0 0 0 1.7411 4.7674 -0.1069 H 0 0 0 0 0 0 0.3948 6.6076 -0.3679 H 0 0 0 0 0 0 -0.4724 8.1609 -2.0789 H 0 0 0 0 0 0 -0.0285 10.5661 -2.4636 H 0 0 0 0 0 0 -0.5177 12.2269 -0.6768 H 0 0 0 0 0 0 -1.4171 11.4655 1.5130 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC03853517 > -22.6197 > 0.000120764 > 1 > ZINC03853517-729 $$$$ ZINC03853681 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.4503 0.3084 0.4395 C 0 0 0 0 0 0 -2.5114 -0.8286 0.3424 N 0 0 0 0 0 0 -1.9108 -1.2493 1.4932 C 0 0 0 0 0 0 -2.2273 -0.7383 2.5712 O 0 0 0 0 0 0 -0.9108 -2.3318 1.3808 C 0 0 0 0 0 0 -0.1268 -2.7607 2.4032 C 0 0 0 0 0 0 0.0986 -2.2766 3.7312 C 0 0 0 0 0 0 0.3552 -2.9182 4.9107 C 0 0 0 0 0 0 0.4845 -1.9033 5.9002 C 0 0 0 0 0 0 0.2974 -0.7101 5.2600 C 0 0 0 0 0 0 0.0761 -0.9309 3.9341 O 0 0 0 0 0 0 0.3104 0.6781 5.7149 C 0 0 0 0 0 0 0.8399 1.0185 6.9810 C 0 0 0 0 0 0 0.8540 2.3588 7.4159 C 0 0 0 0 0 0 0.3380 3.3744 6.5911 C 0 0 0 0 0 0 -0.1927 3.0480 5.3305 C 0 0 0 0 0 0 -0.2059 1.7083 4.8949 C 0 0 0 0 0 0 0.3520 4.6620 7.0102 F 0 0 0 0 0 0 -0.7950 -2.9886 0.0740 C 0 0 0 0 0 0 -0.0751 -3.9600 -0.1550 O 0 0 0 0 0 0 -1.5086 -2.4686 -0.9280 N 0 0 0 0 0 0 -2.3350 -1.4199 -0.8691 C 0 0 0 0 0 0 -2.9007 -1.0537 -1.8963 O 0 0 0 0 0 0 -3.0258 1.1215 1.0315 H 0 0 0 0 0 0 -3.7240 0.7504 -0.5198 H 0 0 0 0 0 0 -4.3732 -0.0097 0.9263 H 0 0 0 0 0 0 0.5425 -3.5787 2.1749 H 0 0 0 0 0 0 0.4346 -3.9867 5.0479 H 0 0 0 0 0 0 0.6827 -2.0256 6.9538 H 0 0 0 0 0 0 1.2442 0.2558 7.6305 H 0 0 0 0 0 0 1.2605 2.6140 8.3831 H 0 0 0 0 0 0 -0.5918 3.8288 4.7005 H 0 0 0 0 0 0 -0.6270 1.4764 3.9260 H 0 0 0 0 0 0 -1.4089 -2.9058 -1.8301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 22 23 2 0 0 0 M END > ZINC03853681 > -30.0784 > 3.42753e-05 > 1 > ZINC03853681-730 $$$$ ZINC03854538 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.9513 3.1257 1.8290 C 0 0 0 0 0 0 -3.3671 2.0102 0.8839 C 0 0 0 0 0 0 -4.7264 1.6286 0.8646 C 0 0 0 0 0 0 -5.1670 0.5850 0.0314 C 0 0 0 0 0 0 -4.2480 -0.0876 -0.7902 C 0 0 0 0 0 0 -2.8933 0.2895 -0.7793 C 0 0 0 0 0 0 -2.4322 1.3407 0.0465 C 0 0 0 0 0 0 -1.0141 1.6852 -0.0105 C 0 0 0 0 0 0 0.1152 0.9283 -0.1491 C 0 0 0 0 0 0 1.2118 1.8354 -0.1660 C 0 0 0 0 0 0 0.6773 3.0880 -0.0471 C 0 0 0 0 0 0 -0.6805 3.0052 0.0387 O 0 0 0 0 0 0 1.2658 4.3904 -0.0071 C 0 0 0 0 0 0 0.6734 5.5979 0.0700 C 0 0 0 0 0 0 1.3599 6.8640 0.1210 C 0 0 0 0 0 0 2.5636 7.1060 0.1031 O 0 0 0 0 0 0 0.3724 7.7558 0.1983 N 0 0 0 0 0 0 -0.8425 7.2018 0.1984 C 0 0 0 0 0 0 -1.9124 7.7931 0.2606 O 0 0 0 0 0 0 -0.6727 5.8851 0.1189 N 0 0 0 0 0 0 -4.7775 -1.3712 -1.8129 Cl 0 0 0 0 0 0 -2.8107 4.0569 1.2807 H 0 0 0 0 0 0 -3.7126 3.3012 2.5900 H 0 0 0 0 0 0 -2.0256 2.8788 2.3492 H 0 0 0 0 0 0 -5.4441 2.1333 1.4952 H 0 0 0 0 0 0 -6.2076 0.2980 0.0234 H 0 0 0 0 0 0 -2.2070 -0.2365 -1.4272 H 0 0 0 0 0 0 0.1405 -0.1483 -0.2242 H 0 0 0 0 0 0 2.2621 1.5988 -0.2571 H 0 0 0 0 0 0 2.3476 4.3882 -0.0340 H 0 0 0 0 0 0 0.5240 8.7483 0.2497 H 0 0 0 0 0 0 -1.4006 5.1882 0.0798 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 M END > ZINC03854538 > -17.4121 > 0.00010436 > 1 > ZINC03854538-731 $$$$ ZINC03854648 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 0.2307 1.1936 1.1346 C 0 0 0 0 0 0 1.3513 1.8806 0.6331 C 0 0 0 0 0 0 1.1904 3.0501 -0.1408 C 0 0 0 0 0 0 -0.1173 3.5075 -0.4108 C 0 0 0 0 0 0 -1.2572 2.8268 0.0839 C 0 0 0 0 0 0 -1.0678 1.6621 0.8645 C 0 0 0 0 0 0 -2.5756 3.3033 -0.2117 N 0 0 0 0 0 0 -3.5779 2.5346 -0.6666 C 0 0 0 0 0 0 -3.5573 1.3158 -0.8433 O 0 0 0 0 0 0 -4.8449 3.3470 -0.9446 C 0 0 2 0 0 0 -5.6199 2.9618 -0.2813 H 0 0 0 0 0 0 -5.3072 3.1914 -2.4232 C 0 0 0 0 0 0 -4.5844 4.1359 -3.3638 C 0 0 0 0 0 0 -4.2588 5.3725 -2.9685 C 0 0 0 0 0 0 -4.5886 5.8833 -1.5824 C 0 0 0 0 0 0 -4.4259 4.7749 -0.5093 C 0 0 2 0 0 0 -4.9664 5.0662 0.3916 H 0 0 0 0 0 0 -2.9646 4.5836 -0.1032 C 0 0 0 0 0 0 -2.2911 5.5310 0.3032 O 0 0 0 0 0 0 -3.4418 6.5187 -3.9649 Cl 0 0 0 0 0 0 2.3225 3.8062 -0.7141 C 0 0 0 0 0 0 3.5673 3.3940 -1.0353 C 0 0 0 0 0 0 4.1973 1.9843 -0.9565 C 0 0 0 0 0 0 4.1384 1.3036 -2.0018 O 0 0 0 0 0 0 0.3774 0.3007 1.7232 H 0 0 0 0 0 0 2.3369 1.5056 0.8646 H 0 0 0 0 0 0 -0.2352 4.3936 -1.0172 H 0 0 0 0 0 0 -1.9110 1.1111 1.2539 H 0 0 0 0 0 0 -5.1544 2.1674 -2.7697 H 0 0 0 0 0 0 -6.3775 3.3811 -2.5058 H 0 0 0 0 0 0 -4.3629 3.7947 -4.3656 H 0 0 0 0 0 0 -3.9710 6.7520 -1.3461 H 0 0 0 0 0 0 -5.6199 6.2357 -1.5922 H 0 0 0 0 0 0 2.1215 4.8527 -0.8793 H 0 0 0 0 0 0 4.2392 4.1415 -1.4218 H 0 0 0 0 0 0 4.7571 1.6988 0.1238 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 22 23 1 0 0 0 22 35 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03854648 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > 29.3901 > 6.44331e-05 > 1 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > ZINC03854648-732 $$$$ ZINC03854793 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.9667 -2.8973 -1.1064 C 0 0 0 0 0 0 1.6711 -2.3291 -0.9812 O 0 0 0 0 0 0 1.5670 -0.9575 -0.9116 C 0 0 0 0 0 0 2.6700 -0.0684 -0.9672 C 0 0 0 0 0 0 2.4669 1.3240 -0.8899 C 0 0 0 0 0 0 1.1668 1.8473 -0.7576 C 0 0 0 0 0 0 0.0750 0.9696 -0.7004 C 0 0 0 0 0 0 0.2696 -0.4233 -0.7790 C 0 0 0 0 0 0 -1.2393 1.5740 -0.5937 C 0 0 0 0 0 0 -1.4213 2.9126 -0.6416 C 0 0 0 0 0 0 -0.2286 3.8463 -0.8257 C 0 0 0 0 0 0 -0.1698 5.1051 -1.0552 N 0 0 0 0 0 0 -1.2539 5.9101 -1.4084 C 0 0 0 0 0 0 -1.6017 6.9894 -0.5696 C 0 0 0 0 0 0 -2.6687 7.8423 -0.9127 C 0 0 0 0 0 0 -3.3826 7.6306 -2.1064 C 0 0 0 0 0 0 -3.0279 6.5707 -2.9606 C 0 0 0 0 0 0 -1.9641 5.7155 -2.6190 C 0 0 0 0 0 0 -1.6381 4.6931 -3.4487 F 0 0 0 0 0 0 -4.4077 8.4507 -2.4367 F 0 0 0 0 0 0 0.9927 3.2093 -0.6649 O 0 0 0 0 0 0 -2.8038 3.3835 -0.5354 C 0 0 0 0 0 0 -3.2186 4.2451 0.2303 O 0 0 0 0 0 0 -3.6589 2.7655 -1.3506 N 0 0 0 0 0 0 3.5968 -2.6459 -0.2521 H 0 0 0 0 0 0 2.8812 -3.9833 -1.1438 H 0 0 0 0 0 0 3.4569 -2.5738 -2.0257 H 0 0 0 0 0 0 3.6825 -0.4276 -1.0681 H 0 0 0 0 0 0 3.3118 1.9958 -0.9295 H 0 0 0 0 0 0 -0.5756 -1.0946 -0.7405 H 0 0 0 0 0 0 -2.0713 0.8999 -0.4466 H 0 0 0 0 0 0 -1.0560 7.1565 0.3473 H 0 0 0 0 0 0 -2.9414 8.6590 -0.2611 H 0 0 0 0 0 0 -3.5719 6.4138 -3.8788 H 0 0 0 0 0 0 -3.3284 2.0928 -2.0231 H 0 0 0 0 0 0 -4.6253 3.0488 -1.3153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 21 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 35 1 0 0 0 24 36 1 0 0 0 M END > ZINC03854793 > 21.2121 > 0.000130518 > 1 > ZINC03854793-733 $$$$ ZINC03855054 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.4013 2.7585 2.1967 C 0 0 0 0 0 0 -2.9122 2.4978 2.2416 C 0 0 0 0 0 0 -2.2188 2.0471 1.1067 C 0 0 0 0 0 0 -0.8372 1.8274 1.2181 C 0 0 0 0 0 0 -0.2095 2.0653 2.4542 C 0 0 0 0 0 0 -0.9805 2.5073 3.5501 C 0 0 0 0 0 0 -2.3053 2.7313 3.4196 N 0 0 0 0 0 0 -0.2607 2.7392 4.7453 N 0 0 0 0 0 0 -0.7237 2.8847 5.9984 C 0 0 0 0 0 0 -1.8851 2.7346 6.3687 O 0 0 0 0 0 0 0.3371 3.2144 7.0058 C 0 0 0 0 0 0 1.1961 4.3131 6.7686 C 0 0 0 0 0 0 2.1486 4.6973 7.7295 C 0 0 0 0 0 0 2.2473 3.9924 8.9419 C 0 0 0 0 0 0 1.3967 2.8973 9.1874 C 0 0 0 0 0 0 0.4444 2.4910 8.2253 C 0 0 0 0 0 0 -0.3809 1.3020 8.5058 N 0 3 0 0 0 0 -0.9468 1.2515 9.5921 O 0 0 0 0 0 0 -0.3704 0.3935 7.6810 O 0 5 0 0 0 0 3.1870 6.0379 7.4223 Cl 0 0 0 0 0 0 -4.5930 3.7781 1.8635 H 0 0 0 0 0 0 -4.8457 2.6313 3.1847 H 0 0 0 0 0 0 -4.8953 2.0691 1.5124 H 0 0 0 0 0 0 -2.7322 1.8723 0.1724 H 0 0 0 0 0 0 -0.2665 1.4808 0.3690 H 0 0 0 0 0 0 0.8521 1.8927 2.5459 H 0 0 0 0 0 0 0.7372 2.7837 4.6462 H 0 0 0 0 0 0 1.1094 4.8903 5.8587 H 0 0 0 0 0 0 2.9749 4.2921 9.6824 H 0 0 0 0 0 0 1.4773 2.3516 10.1170 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC03855054 > -37.5625 > 9.5669e-05 > 1 > ZINC03855054-734 $$$$ ZINC03855481 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.4314 0.4263 -1.9036 C 0 0 0 0 0 0 -1.2386 1.2642 -1.4923 C 0 0 0 0 0 0 -1.3673 2.6604 -1.3584 C 0 0 0 0 0 0 -0.2569 3.4339 -0.9702 C 0 0 0 0 0 0 0.9920 2.8395 -0.7084 C 0 0 0 0 0 0 1.1087 1.4336 -0.8466 C 0 0 0 0 0 0 0.0024 0.6495 -1.2340 C 0 0 0 0 0 0 2.3540 0.8308 -0.5899 C 0 0 0 0 0 0 3.4470 1.6342 -0.2017 C 0 0 0 0 0 0 3.2197 3.0238 -0.0909 C 0 0 0 0 0 0 2.0363 3.6064 -0.3391 N 0 0 0 0 0 0 4.2377 3.8341 0.3035 O 0 0 0 0 0 0 4.7873 1.0663 0.0597 C 0 0 0 0 0 0 5.1535 -0.0463 0.7373 C 0 0 0 0 0 0 4.3159 -0.9594 1.5182 C 0 0 0 0 0 0 3.1036 -0.8946 1.6994 O 0 0 0 0 0 0 5.0489 -1.9346 2.0609 N 0 0 0 0 0 0 6.3743 -1.9617 1.8576 C 0 0 0 0 0 0 7.4150 -3.1004 2.4626 S 0 0 0 0 0 0 6.8174 -0.6128 0.8642 S 0 0 0 0 0 0 -2.9687 0.0782 -1.0210 H 0 0 0 0 0 0 -3.1212 1.0039 -2.5196 H 0 0 0 0 0 0 -2.1165 -0.4441 -2.4800 H 0 0 0 0 0 0 -2.3147 3.1439 -1.5498 H 0 0 0 0 0 0 -0.3503 4.5036 -0.8656 H 0 0 0 0 0 0 0.1040 -0.4217 -1.3286 H 0 0 0 0 0 0 2.4664 -0.2363 -0.7008 H 0 0 0 0 0 0 4.9428 3.3293 0.6697 H 0 0 0 0 0 0 5.5847 1.5917 -0.4474 H 0 0 0 0 0 0 4.6158 -2.6437 2.6289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 8 9 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M END > ZINC03855481 > -41.7719 > 8.76285e-05 > 1 > ZINC03855481-735 $$$$ ZINC03855483 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -4.6687 8.4127 -0.2140 C 0 0 0 0 0 0 -3.7057 7.2434 -0.1949 C 0 0 0 0 0 0 -4.1949 5.9240 -0.1361 C 0 0 0 0 0 0 -3.2964 4.8409 -0.1164 C 0 0 0 0 0 0 -1.9067 5.0792 -0.1540 C 0 0 0 0 0 0 -0.9984 4.0047 -0.1318 C 0 0 0 0 0 0 0.3874 4.2666 -0.1712 C 0 0 0 0 0 0 0.7873 5.6198 -0.2329 C 0 0 0 0 0 0 -0.0726 6.6500 -0.2490 N 0 0 0 0 0 0 -1.3964 6.4006 -0.2129 C 0 0 0 0 0 0 -2.3145 7.4693 -0.2306 C 0 0 0 0 0 0 2.1122 5.9187 -0.2967 O 0 0 0 0 0 0 1.3943 3.1841 -0.1271 C 0 0 0 0 0 0 1.4346 1.9944 -0.7704 C 0 0 0 0 0 0 0.5310 1.4813 -1.8026 C 0 0 0 0 0 0 -0.4552 2.0358 -2.2786 O 0 0 0 0 0 0 0.9132 0.2695 -2.2131 N 0 0 0 0 0 0 2.0080 -0.2968 -1.6846 C 0 0 0 0 0 0 2.6085 -1.7871 -2.0897 S 0 0 0 0 0 0 2.6900 0.7845 -0.5148 S 0 0 0 0 0 0 -4.8902 8.7349 0.8038 H 0 0 0 0 0 0 -4.2456 9.2581 -0.7575 H 0 0 0 0 0 0 -5.6058 8.1384 -0.6992 H 0 0 0 0 0 0 -5.2604 5.7378 -0.1071 H 0 0 0 0 0 0 -3.6779 3.8314 -0.0758 H 0 0 0 0 0 0 -1.3665 2.9923 -0.0751 H 0 0 0 0 0 0 -1.9226 8.4737 -0.2733 H 0 0 0 0 0 0 2.6165 5.1530 -0.5098 H 0 0 0 0 0 0 2.1750 3.3510 0.6022 H 0 0 0 0 0 0 0.3916 -0.2177 -2.9227 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 26 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M END > ZINC03855483 > -36.3426 > 0.00012719 > 1 > ZINC03855483-736 $$$$ ZINC03855533 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -0.3631 1.2258 -3.3469 C 0 0 0 0 0 0 0.6497 0.8947 -2.3261 N 0 0 0 0 0 0 1.5339 1.8183 -1.8852 C 0 0 0 0 0 0 1.5614 2.9700 -2.3163 O 0 0 0 0 0 0 2.4310 1.2720 -0.8657 C 0 0 0 0 0 0 3.4365 1.8891 -0.2015 C 0 0 0 0 0 0 3.8634 3.3054 -0.1970 C 0 0 0 0 0 0 2.9381 4.3682 -0.1229 C 0 0 0 0 0 0 3.4078 5.6944 -0.0962 C 0 0 0 0 0 0 2.5003 6.7722 -0.0250 C 0 0 0 0 0 0 2.9834 8.0941 0.0042 C 0 0 0 0 0 0 4.3692 8.3349 -0.0377 C 0 0 0 0 0 0 5.2671 7.2521 -0.1098 C 0 0 0 0 0 0 4.8068 5.9215 -0.1416 C 0 0 0 0 0 0 5.6899 4.9065 -0.2106 N 0 0 0 0 0 0 5.2337 3.6447 -0.2424 C 0 0 0 0 0 0 6.1600 2.6542 -0.3393 O 0 0 0 0 0 0 2.0263 -0.4175 -0.6522 S 0 0 0 0 0 0 0.7345 -0.3566 -1.8046 C 0 0 0 0 0 0 -0.2030 -1.6932 -2.1526 S 0 0 0 0 0 0 -1.3693 1.0470 -2.9649 H 0 0 0 0 0 0 -0.3334 2.2664 -3.6731 H 0 0 0 0 0 0 -0.2241 0.6131 -4.2389 H 0 0 0 0 0 0 3.9726 1.2788 0.5122 H 0 0 0 0 0 0 1.8780 4.1734 -0.0785 H 0 0 0 0 0 0 1.4358 6.5908 0.0027 H 0 0 0 0 0 0 2.2915 8.9243 0.0566 H 0 0 0 0 0 0 4.7446 9.3482 -0.0163 H 0 0 0 0 0 0 6.3309 7.4295 -0.1437 H 0 0 0 0 0 0 5.7572 1.8487 -0.6129 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 25 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC03855533 > -16.8398 > 7.2307e-05 > 1 > ZINC03855533-737 $$$$ ZINC03855871 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.6805 0.4393 2.2281 C 0 0 0 0 0 0 -1.0778 0.5378 0.9436 C 0 0 0 0 0 0 -0.2968 1.6608 0.9657 C 0 0 0 0 0 0 -0.3688 2.2602 2.1886 O 0 0 0 0 0 0 -1.2185 1.5088 2.9413 C 0 0 0 0 0 0 0.5923 2.3180 -0.0479 C 0 0 0 0 0 0 0.0711 2.3628 -1.4077 N 0 0 0 0 0 0 -1.1775 2.5699 -1.8277 C 0 0 0 0 0 0 -2.0572 2.9997 -1.0787 O 0 0 0 0 0 0 -1.4776 2.4036 -3.3035 C 0 0 0 0 0 0 -2.4861 3.2429 -3.8376 C 0 0 0 0 0 0 -2.9285 3.1202 -5.1657 C 0 0 0 0 0 0 -2.3730 2.1292 -5.9969 C 0 0 0 0 0 0 -1.3742 1.2843 -5.4890 C 0 0 0 0 0 0 -0.9009 1.4101 -4.1636 C 0 0 0 0 0 0 0.1949 0.4622 -3.7665 C 0 0 0 0 0 0 1.2113 0.9194 -3.1986 O 0 0 0 0 0 0 -2.8991 1.9393 -7.6335 Cl 0 0 0 0 0 0 -4.1609 4.1856 -5.7463 Cl 0 0 0 0 0 0 -2.3679 -0.3156 2.5791 H 0 0 0 0 0 0 -1.1981 -0.1197 0.0935 H 0 0 0 0 0 0 -1.3845 1.8702 3.9450 H 0 0 0 0 0 0 1.5468 1.7928 -0.0816 H 0 0 0 0 0 0 0.8104 3.3400 0.2612 H 0 0 0 0 0 0 0.6640 1.8971 -2.1214 H 0 0 0 0 0 0 -2.9456 3.9913 -3.2085 H 0 0 0 0 0 0 -0.9445 0.5216 -6.1232 H 0 0 0 0 0 0 0.0750 -0.7396 -4.0758 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03855871 > -53.7925 > 0.000183874 > 1 > ZINC03855871-738 $$$$ ZINC03856166 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.8135 3.2186 0.0756 C 0 0 0 0 0 0 1.5158 1.7616 -0.0058 C 0 0 0 0 0 0 2.2871 0.6350 -0.0329 C 0 0 0 0 0 0 1.3826 -0.4599 -0.1123 C 0 0 0 0 0 0 0.1228 0.0719 -0.1330 C 0 0 0 0 0 0 0.1994 1.4273 -0.0679 O 0 0 0 0 0 0 -1.1671 -0.5450 -0.1907 C 0 0 0 0 0 0 -2.4275 -0.0884 -0.0108 C 0 0 0 0 0 0 -2.8961 1.2341 0.3703 C 0 0 0 0 0 0 -2.2808 2.2542 0.6617 O 0 0 0 0 0 0 -4.2207 1.1511 0.3854 N 0 0 0 0 0 0 -4.6711 -0.1287 0.0853 N 0 0 0 0 0 0 -3.6100 -0.9149 -0.1688 C 0 0 0 0 0 0 -3.6527 -2.1038 -0.4854 O 0 0 0 0 0 0 -6.0611 -0.4426 0.0433 C 0 0 0 0 0 0 -6.9944 0.5579 -0.3179 C 0 0 0 0 0 0 -8.3729 0.2691 -0.3474 C 0 0 0 0 0 0 -8.8354 -1.0165 -0.0114 C 0 0 0 0 0 0 -7.9154 -2.0190 0.3560 C 0 0 0 0 0 0 -6.5367 -1.7317 0.3842 C 0 0 0 0 0 0 -8.4669 -3.5988 0.7799 Cl 0 0 0 0 0 0 -10.1636 -1.2775 -0.0416 F 0 0 0 0 0 0 1.0719 3.7294 0.6906 H 0 0 0 0 0 0 2.7954 3.3928 0.5151 H 0 0 0 0 0 0 1.7977 3.6702 -0.9161 H 0 0 0 0 0 0 3.3662 0.6022 0.0038 H 0 0 0 0 0 0 1.6246 -1.5119 -0.1479 H 0 0 0 0 0 0 -1.0990 -1.5871 -0.4697 H 0 0 0 0 0 0 -4.9096 1.8246 0.6770 H 0 0 0 0 0 0 -6.6672 1.5496 -0.5947 H 0 0 0 0 0 0 -9.0838 1.0312 -0.6310 H 0 0 0 0 0 0 -5.8536 -2.5163 0.6755 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 32 1 0 0 0 M END > ZINC03856166 > 1.9586 > 0.00025544 > 1 > ZINC03856166-739 $$$$ ZINC03856167 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.9463 3.9715 0.0839 C 0 0 0 0 0 0 -1.0604 2.7757 0.1423 C 0 0 0 0 0 0 -1.2710 1.4489 0.3875 C 0 0 0 0 0 0 0.0048 0.8252 0.3035 C 0 0 0 0 0 0 0.9051 1.8113 0.0082 C 0 0 0 0 0 0 0.2594 3.0032 -0.0916 O 0 0 0 0 0 0 2.3233 1.7783 -0.1776 C 0 0 0 0 0 0 3.2808 2.7331 -0.2086 C 0 0 0 0 0 0 4.6741 2.4554 -0.4785 C 0 0 0 0 0 0 5.2159 1.3804 -0.7224 O 0 0 0 0 0 0 5.2981 3.6237 -0.4273 N 0 0 0 0 0 0 4.4218 4.6661 -0.1504 N 0 0 0 0 0 0 3.1798 4.1713 0.0139 C 0 0 0 0 0 0 2.1988 4.8430 0.3259 O 0 0 0 0 0 0 4.8777 6.0120 -0.0353 C 0 0 0 0 0 0 6.1835 6.2714 0.4440 C 0 0 0 0 0 0 6.6549 7.5950 0.5456 C 0 0 0 0 0 0 5.8330 8.6717 0.1644 C 0 0 0 0 0 0 4.5330 8.4245 -0.3206 C 0 0 0 0 0 0 4.0603 7.1015 -0.4210 C 0 0 0 0 0 0 3.5157 9.7337 -0.8014 Cl 0 0 0 0 0 0 6.3020 9.9378 0.2648 F 0 0 0 0 0 0 -1.4549 4.8366 0.5301 H 0 0 0 0 0 0 -2.1914 4.2186 -0.9489 H 0 0 0 0 0 0 -2.8767 3.7955 0.6232 H 0 0 0 0 0 0 -2.2223 0.9858 0.6049 H 0 0 0 0 0 0 0.2367 -0.2200 0.4453 H 0 0 0 0 0 0 2.6777 0.7761 -0.3738 H 0 0 0 0 0 0 6.2572 3.8655 -0.6141 H 0 0 0 0 0 0 6.8308 5.4654 0.7577 H 0 0 0 0 0 0 7.6486 7.7930 0.9195 H 0 0 0 0 0 0 3.0620 6.9376 -0.8008 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 32 1 0 0 0 M END > ZINC03856167 > 2.03043 > 8.17359e-05 > 1 > ZINC03856167-740 $$$$ ZINC03856326 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.0759 -1.8999 -1.4159 C 0 0 0 0 0 0 -1.7734 -1.0931 -1.4312 C 0 0 0 0 0 0 -1.3075 -0.7064 -0.0134 C 0 0 0 0 0 0 -0.0493 0.0748 -0.0318 N 0 0 0 0 0 0 -0.0810 1.4260 -0.1325 C 0 0 0 0 0 0 -1.1404 2.0187 -0.3116 O 0 0 0 0 0 0 1.2591 2.0283 -0.0635 C 0 0 0 0 0 0 1.6029 3.3488 0.0002 C 0 0 0 0 0 0 2.9570 3.9479 -0.0044 C 0 0 0 0 0 0 4.2600 3.4030 -0.0504 C 0 0 0 0 0 0 5.3668 4.2826 -0.0516 C 0 0 0 0 0 0 5.1786 5.6841 -0.0093 C 0 0 0 0 0 0 3.8771 6.2261 0.0349 C 0 0 0 0 0 0 2.7993 5.3255 0.0346 C 0 0 0 0 0 0 1.4432 5.6138 0.0814 N 0 0 0 0 0 0 0.6932 4.5078 0.1114 C 0 0 0 0 0 0 -0.5148 4.5628 0.2987 O 0 0 0 0 0 0 2.3946 0.6884 -0.0853 S 0 0 0 0 0 0 1.1691 -0.5230 -0.0002 C 0 0 0 0 0 0 1.5541 -2.1462 0.0825 S 0 0 0 0 0 0 -2.9584 -2.8299 -0.8587 H 0 0 0 0 0 0 -3.8860 -1.3325 -0.9564 H 0 0 0 0 0 0 -3.3858 -2.1575 -2.4291 H 0 0 0 0 0 0 -1.9207 -0.1923 -2.0294 H 0 0 0 0 0 0 -1.0014 -1.6763 -1.9349 H 0 0 0 0 0 0 -1.2137 -1.5985 0.6071 H 0 0 0 0 0 0 -2.0958 -0.1321 0.4780 H 0 0 0 0 0 0 4.4472 2.3434 -0.0858 H 0 0 0 0 0 0 6.3692 3.8797 -0.0860 H 0 0 0 0 0 0 6.0355 6.3425 -0.0108 H 0 0 0 0 0 0 3.7214 7.2947 0.0685 H 0 0 0 0 0 0 1.0685 6.5446 0.1694 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC03856326 > 16.9767 > 7.96168e-05 > 1 > ZINC03856326-741 $$$$ ZINC03856327 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.1137 7.7829 1.7856 C 0 0 0 0 0 0 -2.8476 6.2761 1.7053 C 0 0 0 0 0 0 -2.6721 5.7889 0.2533 C 0 0 0 0 0 0 -2.4117 4.3326 0.1800 N 0 0 0 0 0 0 -1.1436 3.8590 0.2424 C 0 0 0 0 0 0 -0.1968 4.6097 0.4542 O 0 0 0 0 0 0 -1.0678 2.4057 0.0886 C 0 0 0 0 0 0 0.0517 1.6254 -0.0063 C 0 0 0 0 0 0 1.5098 1.9179 -0.0827 C 0 0 0 0 0 0 2.2838 3.0954 -0.2065 C 0 0 0 0 0 0 3.6928 2.9940 -0.2579 C 0 0 0 0 0 0 4.3321 1.7348 -0.2063 C 0 0 0 0 0 0 3.5646 0.5564 -0.1189 C 0 0 0 0 0 0 2.1675 0.6926 -0.0666 C 0 0 0 0 0 0 1.2246 -0.3230 -0.0351 N 0 0 0 0 0 0 -0.0212 0.1542 -0.0379 C 0 0 0 0 0 0 -1.0044 -0.5805 -0.0594 O 0 0 0 0 0 0 -2.7409 1.8387 0.0810 S 0 0 0 0 0 0 -3.4178 3.4243 0.0990 C 0 0 0 0 0 0 -5.0684 3.6753 0.0417 S 0 0 0 0 0 0 -3.2317 8.1023 2.8214 H 0 0 0 0 0 0 -2.2899 8.3533 1.3552 H 0 0 0 0 0 0 -4.0250 8.0523 1.2505 H 0 0 0 0 0 0 -3.6727 5.7453 2.1823 H 0 0 0 0 0 0 -1.9532 6.0417 2.2848 H 0 0 0 0 0 0 -1.8518 6.3390 -0.2123 H 0 0 0 0 0 0 -3.5409 6.0692 -0.3437 H 0 0 0 0 0 0 1.8616 4.0791 -0.2897 H 0 0 0 0 0 0 4.2870 3.8924 -0.3467 H 0 0 0 0 0 0 5.4101 1.6753 -0.2505 H 0 0 0 0 0 0 4.0396 -0.4137 -0.1032 H 0 0 0 0 0 0 1.4543 -1.3035 -0.0518 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC03856327 > 16.0138 > 6.69439e-05 > 1 > ZINC03856327-742 $$$$ ZINC03856481 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.2973 4.9401 0.1112 C 0 0 0 0 0 0 0.5517 3.6390 0.0696 C 0 0 0 0 0 0 1.0847 2.3162 0.0748 C 0 0 0 0 0 0 -0.0503 1.5581 0.0141 C 0 0 0 0 0 0 -1.1704 2.3659 -0.0147 N 0 0 0 0 0 0 -0.7755 3.6621 0.0305 N 0 0 0 0 0 0 -2.5482 2.0410 -0.0690 C 0 0 0 0 0 0 -3.0256 1.0277 -0.9301 C 0 0 0 0 0 0 -4.4004 0.7222 -0.9751 C 0 0 0 0 0 0 -5.3079 1.4320 -0.1654 C 0 0 0 0 0 0 -4.8408 2.4517 0.6860 C 0 0 0 0 0 0 -3.4662 2.7570 0.7309 C 0 0 0 0 0 0 -0.1331 -0.1649 -0.0555 Cl 0 0 0 0 0 0 2.4627 1.9051 0.1002 C 0 0 0 0 0 0 3.0804 1.1146 1.0050 C 0 0 0 0 0 0 2.5076 0.5804 2.2511 C 0 0 0 0 0 0 1.3829 0.7877 2.6978 O 0 0 0 0 0 0 3.3860 -0.1788 2.9095 N 0 0 0 0 0 0 4.5845 -0.2908 2.3690 C 0 0 0 0 0 0 5.4933 -0.9472 2.8670 O 0 0 0 0 0 0 4.7633 0.5878 0.8857 S 0 0 0 0 0 0 1.5407 5.2807 -0.8948 H 0 0 0 0 0 0 0.7067 5.7201 0.5928 H 0 0 0 0 0 0 2.2289 4.8428 0.6680 H 0 0 0 0 0 0 -2.3440 0.4852 -1.5677 H 0 0 0 0 0 0 -4.7588 -0.0551 -1.6343 H 0 0 0 0 0 0 -6.3623 1.1983 -0.2008 H 0 0 0 0 0 0 -5.5351 3.0023 1.3039 H 0 0 0 0 0 0 -3.1105 3.5425 1.3824 H 0 0 0 0 0 0 3.0645 2.2078 -0.7435 H 0 0 0 0 0 0 3.1508 -0.6260 3.7779 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M END > ZINC03856481 > 1.76854 > 8.03152e-05 > 1 > ZINC03856481-743 $$$$ ZINC03856482 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.4824 -1.5169 0.8021 C 0 0 0 0 0 0 3.8952 -0.2566 0.2377 C 0 0 0 0 0 0 4.5137 0.6877 -0.6341 C 0 0 0 0 0 0 3.5171 1.6089 -0.7974 C 0 0 0 0 0 0 2.3921 1.2355 -0.0877 N 0 0 0 0 0 0 2.6403 0.0586 0.5358 N 0 0 0 0 0 0 1.1266 1.8592 0.0424 C 0 0 0 0 0 0 -0.0468 1.0738 0.0006 C 0 0 0 0 0 0 -1.3133 1.6764 0.1326 C 0 0 0 0 0 0 -1.4147 3.0689 0.3149 C 0 0 0 0 0 0 -0.2491 3.8568 0.3712 C 0 0 0 0 0 0 1.0176 3.2541 0.2394 C 0 0 0 0 0 0 3.5932 3.0641 -1.7218 Cl 0 0 0 0 0 0 5.8477 0.6473 -1.1687 C 0 0 0 0 0 0 6.1994 0.7681 -2.4653 C 0 0 0 0 0 0 7.5926 0.7599 -2.9212 C 0 0 0 0 0 0 8.5891 0.6678 -2.2093 O 0 0 0 0 0 0 7.6784 0.8637 -4.2492 N 0 0 0 0 0 0 6.5346 0.9407 -4.9043 C 0 0 0 0 0 0 6.4610 1.0346 -6.1252 O 0 0 0 0 0 0 5.1380 0.8898 -3.8779 S 0 0 0 0 0 0 4.5688 -2.2836 0.0324 H 0 0 0 0 0 0 5.4776 -1.3374 1.2084 H 0 0 0 0 0 0 3.8666 -1.9215 1.6061 H 0 0 0 0 0 0 0.0276 0.0040 -0.1335 H 0 0 0 0 0 0 -2.2057 1.0684 0.0969 H 0 0 0 0 0 0 -2.3860 3.5313 0.4180 H 0 0 0 0 0 0 -0.3257 4.9242 0.5202 H 0 0 0 0 0 0 1.9026 3.8696 0.3012 H 0 0 0 0 0 0 6.6557 0.5622 -0.4544 H 0 0 0 0 0 0 8.5631 0.8779 -4.7251 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M END > ZINC03856482 > -2.12078 > 9.54671e-05 > 1 > ZINC03856482-744 $$$$ ZINC03857077 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 5.9149 2.7845 7.1422 C 0 0 0 0 0 0 6.2467 2.8279 5.6579 C 0 0 0 0 0 0 6.8245 1.8838 5.1240 O 0 0 0 0 0 0 5.8804 3.9273 4.9859 N 0 0 0 0 0 0 6.1232 4.0418 3.5905 N 0 0 0 0 0 0 5.1950 3.5393 2.7482 C 0 0 0 0 0 0 4.1085 3.1080 3.1399 O 0 0 0 0 0 0 5.6414 3.6404 1.3590 C 0 0 0 0 0 0 5.0149 3.2029 0.2438 C 0 0 0 0 0 0 3.7933 2.3924 0.0993 C 0 0 0 0 0 0 3.5369 1.2585 0.9023 C 0 0 0 0 0 0 2.3576 0.5084 0.7290 C 0 0 0 0 0 0 1.4251 0.8829 -0.2572 C 0 0 0 0 0 0 1.6761 2.0042 -1.0680 C 0 0 0 0 0 0 2.8553 2.7534 -0.8908 C 0 0 0 0 0 0 0.2797 0.1662 -0.4356 O 0 0 0 0 0 0 7.1636 4.5183 1.3466 S 0 0 0 0 0 0 7.2170 4.6504 3.0735 C 0 0 0 0 0 0 8.4226 5.4607 3.8949 S 0 0 0 0 0 0 4.8377 2.8478 7.2958 H 0 0 0 0 0 0 6.2669 1.8505 7.5815 H 0 0 0 0 0 0 6.3972 3.6094 7.6666 H 0 0 0 0 0 0 5.3832 4.7205 5.3549 H 0 0 0 0 0 0 5.5135 3.4035 -0.6936 H 0 0 0 0 0 0 4.2443 0.9527 1.6590 H 0 0 0 0 0 0 2.1827 -0.3505 1.3594 H 0 0 0 0 0 0 0.9619 2.2910 -1.8260 H 0 0 0 0 0 0 3.0322 3.6135 -1.5197 H 0 0 0 0 0 0 0.1885 -0.5554 0.1668 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 M END > ZINC03857077 > -25.9211 > 6.03264e-05 > 1 > ZINC03857077-745 $$$$ ZINC03857729 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.2767 -3.2351 0.0485 C 0 0 0 0 0 0 -1.9137 -3.2468 0.6485 C 0 0 0 0 0 0 -1.3049 -4.0087 1.6052 C 0 0 0 0 0 0 0.0170 -3.4999 1.7360 C 0 0 0 0 0 0 0.1213 -2.4595 0.8555 C 0 0 0 0 0 0 -1.0489 -2.3096 0.1754 O 0 0 0 0 0 0 1.1967 -1.5730 0.5353 C 0 0 0 0 0 0 1.2411 -0.2455 0.2439 C 0 0 0 0 0 0 2.4781 0.4157 -0.2290 C 0 0 0 0 0 0 2.5781 1.6231 -0.5813 N 0 0 0 0 0 0 1.4354 2.4276 -0.5628 C 0 0 0 0 0 0 1.5137 3.5893 -0.9604 O 0 0 0 0 0 0 0.2465 1.9200 -0.0973 N 0 0 0 0 0 0 0.0751 0.6433 0.3671 C 0 0 0 0 0 0 -0.9842 0.3137 0.9091 O 0 0 0 0 0 0 -0.8907 2.7884 -0.0853 C 0 0 0 0 0 0 -1.0284 3.7704 0.9234 C 0 0 0 0 0 0 -2.1514 4.6205 0.9349 C 0 0 0 0 0 0 -3.1426 4.4935 -0.0577 C 0 0 0 0 0 0 -3.0121 3.5166 -1.0632 C 0 0 0 0 0 0 -1.8900 2.6662 -1.0788 C 0 0 0 0 0 0 -4.2278 3.3613 -2.2769 Cl 0 0 0 0 0 0 3.5850 -0.4021 -0.2751 O 0 0 0 0 0 0 -3.2399 -3.5342 -0.9988 H 0 0 0 0 0 0 -3.9421 -3.9188 0.5753 H 0 0 0 0 0 0 -3.7092 -2.2355 0.1000 H 0 0 0 0 0 0 -1.7565 -4.8265 2.1476 H 0 0 0 0 0 0 0.7940 -3.8479 2.4005 H 0 0 0 0 0 0 2.1117 -2.1331 0.4227 H 0 0 0 0 0 0 -0.2727 3.8765 1.6885 H 0 0 0 0 0 0 -2.2522 5.3706 1.7055 H 0 0 0 0 0 0 -4.0046 5.1444 -0.0499 H 0 0 0 0 0 0 -1.8041 1.9187 -1.8533 H 0 0 0 0 0 0 4.2746 0.1570 -0.6023 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC03857729 > 1.06379 > 5.25955e-05 > 1 > ZINC03857729-746 $$$$ ZINC03857979 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.7216 -5.4161 0.9187 C 0 0 0 0 0 0 -0.3143 -4.3035 0.9834 C 0 0 0 0 0 0 -0.7039 -3.8819 2.0696 O 0 0 0 0 0 0 -0.7653 -3.8251 -0.1840 N 0 0 0 0 0 0 -1.7047 -2.7588 -0.2195 N 0 0 0 0 0 0 -1.2225 -1.4967 -0.2164 C 0 0 0 0 0 0 -0.0163 -1.2492 -0.2750 O 0 0 0 0 0 0 -2.3118 -0.5208 -0.1676 C 0 0 0 0 0 0 -2.2342 0.8263 -0.0774 C 0 0 0 0 0 0 -1.0647 1.7226 -0.1089 C 0 0 0 0 0 0 -1.0010 2.7751 0.8289 C 0 0 0 0 0 0 0.0891 3.6669 0.8331 C 0 0 0 0 0 0 1.1273 3.5141 -0.1043 C 0 0 0 0 0 0 1.0734 2.4707 -1.0457 C 0 0 0 0 0 0 -0.0219 1.5836 -1.0526 C 0 0 0 0 0 0 2.0856 2.3271 -1.9478 O 0 0 0 0 0 0 -3.8291 -1.4074 -0.1834 S 0 0 0 0 0 0 -3.0449 -2.9499 -0.2611 C 0 0 0 0 0 0 -3.8708 -4.3917 -0.4159 S 0 0 0 0 0 0 1.6196 -5.0740 0.4044 H 0 0 0 0 0 0 1.0041 -5.7285 1.9246 H 0 0 0 0 0 0 0.3203 -6.2832 0.3941 H 0 0 0 0 0 0 -0.4711 -4.1091 -1.1031 H 0 0 0 0 0 0 -3.1767 1.3529 -0.0317 H 0 0 0 0 0 0 -1.7896 2.9016 1.5570 H 0 0 0 0 0 0 0.1318 4.4672 1.5572 H 0 0 0 0 0 0 1.9663 4.1949 -0.1003 H 0 0 0 0 0 0 -0.0664 0.7952 -1.7880 H 0 0 0 0 0 0 2.0335 1.5246 -2.4426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 M END > ZINC03857979 > -20.9408 > 4.73865e-05 > 1 > ZINC03857979-747 $$$$ ZINC03858247 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.9650 1.1474 -0.6116 C 0 0 0 0 0 0 -0.5967 1.4064 0.7226 C 0 0 0 0 0 0 0.4476 2.3080 1.0046 C 0 0 0 0 0 0 1.1294 2.9574 -0.0505 C 0 0 0 0 0 0 0.7550 2.6942 -1.3885 C 0 0 0 0 0 0 -0.2891 1.7909 -1.6661 C 0 0 0 0 0 0 2.1884 3.8726 0.2323 N 0 0 0 0 0 0 1.8680 5.1299 0.6475 C 0 0 0 0 0 0 0.6954 5.4716 0.8315 O 0 0 0 0 0 0 2.9600 6.1892 0.9125 C 0 0 2 0 0 0 2.8366 7.3144 -0.1061 C 0 0 0 0 0 0 2.6635 8.5354 0.2066 N 0 0 0 0 0 0 2.5635 9.4792 -0.8832 C 0 0 0 0 0 0 2.3568 10.8834 -0.3151 C 0 0 0 0 0 0 2.2222 12.1881 -1.8120 Br 0 0 0 0 0 0 4.3477 5.5388 0.8002 C 0 0 0 0 0 0 5.3566 6.1816 1.0832 O 0 0 0 0 0 0 4.4687 4.2741 0.3914 N 0 0 0 0 0 0 3.4702 3.4339 0.0903 C 0 0 0 0 0 0 3.7572 2.3043 -0.2982 O 0 0 0 0 0 0 -1.7665 0.4551 -0.8261 H 0 0 0 0 0 0 -1.1170 0.9140 1.5314 H 0 0 0 0 0 0 0.7174 2.5012 2.0326 H 0 0 0 0 0 0 1.2673 3.1779 -2.2072 H 0 0 0 0 0 0 -0.5715 1.5904 -2.6894 H 0 0 0 0 0 0 2.9089 6.9869 -1.1483 H 0 0 0 0 0 0 2.8333 6.5881 1.9194 H 0 0 0 0 0 0 3.4696 9.4675 -1.4939 H 0 0 0 0 0 0 1.7268 9.2296 -1.5402 H 0 0 0 0 0 0 1.4398 10.9469 0.2716 H 0 0 0 0 0 0 3.1895 11.1846 0.3214 H 0 0 0 0 0 0 5.4040 3.9063 0.3107 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 16 1 0 0 0 10 27 1 0 0 0 10 11 1 0 0 0 11 26 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 M END > ZINC03858247 > 10_R_8_16_11_27 > -4.65631 > 8.68999e-05 > 1 > 10_R_8_16_11_27 > 10_R_8_16_11_27 > ZINC03858247-748 $$$$ ZINC03858247 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.8791 2.7183 -0.4877 C 0 0 0 0 0 0 -2.4844 3.1080 0.8062 C 0 0 0 0 0 0 -1.1662 3.5438 1.0414 C 0 0 0 0 0 0 -0.2342 3.5929 -0.0215 C 0 0 0 0 0 0 -0.6359 3.1980 -1.3192 C 0 0 0 0 0 0 -1.9550 2.7620 -1.5488 C 0 0 0 0 0 0 1.1004 4.0436 0.2138 N 0 0 0 0 0 0 1.3115 5.3749 0.3804 C 0 0 0 0 0 0 0.4128 6.2199 0.2557 O 0 0 0 0 0 0 2.7119 5.9233 0.7481 C 0 0 2 0 0 0 3.0945 7.1962 0.0023 C 0 0 0 0 0 0 2.5620 9.3950 -0.9933 C 0 0 0 0 0 0 2.4015 10.6392 -0.1131 C 0 0 0 0 0 0 2.9024 12.2284 -1.1935 Br 0 0 0 0 0 0 3.7584 4.8244 0.4902 C 0 0 0 0 0 0 4.9478 5.1305 0.4562 O 0 0 0 0 0 0 3.3698 3.5597 0.3257 N 0 0 0 0 0 0 2.1052 3.1199 0.2266 C 0 0 0 0 0 0 1.9122 1.9144 0.1227 O 0 0 0 0 0 0 -3.8900 2.3782 -0.6650 H 0 0 0 0 0 0 -3.1947 3.0663 1.6198 H 0 0 0 0 0 0 -0.8812 3.8332 2.0423 H 0 0 0 0 0 0 0.0612 3.2140 -2.1443 H 0 0 0 0 0 0 -2.2590 2.4528 -2.5389 H 0 0 0 0 0 0 4.1384 7.3362 -0.2751 H 0 0 0 0 0 0 2.7278 6.1335 1.8183 H 0 0 0 0 0 0 3.5838 9.3314 -1.3734 H 0 0 0 0 0 0 1.8964 9.4441 -1.8574 H 0 0 0 0 0 0 1.3744 10.7917 0.2245 H 0 0 0 0 0 0 3.0532 10.6287 0.7625 H 0 0 0 0 0 0 4.0869 2.8505 0.2554 H 0 0 0 0 0 0 2.2485 8.1430 -0.2778 N 0 3 0 0 0 0 1.2539 7.9500 -0.0958 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 26 1 0 0 0 10 11 1 0 0 0 11 25 1 0 0 0 11 32 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 32 33 1 0 0 0 M CHG 1 32 1 M END > ZINC03858247 > 10_R_8_15_11_26 > 3.12557 > 8.23471e-05 > 1 > 10_R_8_15_11_26 > 10_R_8_15_11_26 > ZINC03858247-749 $$$$ ZINC03858281 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.5052 -3.5162 -1.0295 C 0 0 0 0 0 0 -3.0470 -2.1951 -1.4528 C 0 0 0 0 0 0 -4.0361 -1.8071 -2.3113 C 0 0 0 0 0 0 -4.0499 -0.3849 -2.2837 C 0 0 0 0 0 0 -3.0666 -0.0037 -1.4142 C 0 0 0 0 0 0 -2.4587 -1.1045 -0.8920 O 0 0 0 0 0 0 -2.6112 1.2807 -0.9826 C 0 0 0 0 0 0 -1.3858 1.7650 -0.6586 C 0 0 0 0 0 0 -1.2854 3.1138 -0.0913 C 0 0 0 0 0 0 -2.2323 3.8890 0.0396 O 0 0 0 0 0 0 -0.0802 3.4992 0.3352 N 0 0 0 0 0 0 1.0556 2.7967 0.2807 C 0 0 0 0 0 0 2.0768 3.2831 0.7625 O 0 0 0 0 0 0 1.0134 1.5774 -0.3207 N 0 0 0 0 0 0 -0.1183 1.0296 -0.8559 C 0 0 0 0 0 0 -0.0442 -0.0178 -1.5049 O 0 0 0 0 0 0 2.2332 0.8382 -0.4089 C 0 0 0 0 0 0 2.4683 -0.2498 0.4635 C 0 0 0 0 0 0 3.6693 -0.9800 0.3748 C 0 0 0 0 0 0 4.6398 -0.6292 -0.5827 C 0 0 0 0 0 0 4.4107 0.4524 -1.4541 C 0 0 0 0 0 0 3.2109 1.1853 -1.3702 C 0 0 0 0 0 0 6.1094 -1.5251 -0.6884 Cl 0 0 0 0 0 0 -2.7420 -3.7132 0.0158 H 0 0 0 0 0 0 -2.9244 -4.3221 -1.6317 H 0 0 0 0 0 0 -1.4209 -3.5393 -1.1415 H 0 0 0 0 0 0 -4.6674 -2.4642 -2.8916 H 0 0 0 0 0 0 -4.6966 0.2784 -2.8392 H 0 0 0 0 0 0 -3.4475 1.9408 -0.8008 H 0 0 0 0 0 0 -0.0209 4.4118 0.7579 H 0 0 0 0 0 0 1.7291 -0.5323 1.1988 H 0 0 0 0 0 0 3.8474 -1.8120 1.0398 H 0 0 0 0 0 0 5.1574 0.7185 -2.1874 H 0 0 0 0 0 0 3.0472 2.0131 -2.0445 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC03858281 > -22.0518 > 5.98768e-05 > 1 > ZINC03858281-750 $$$$ ZINC03858482 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.8470 3.5925 1.4142 C 0 0 0 0 0 0 -1.4719 3.0238 1.1166 C 0 0 0 0 0 0 -0.4756 3.8515 0.5600 C 0 0 0 0 0 0 0.8041 3.3351 0.2811 C 0 0 0 0 0 0 1.1097 1.9824 0.5592 C 0 0 0 0 0 0 0.1042 1.1565 1.1128 C 0 0 0 0 0 0 -1.1763 1.6707 1.3928 C 0 0 0 0 0 0 -2.3686 0.6227 2.0739 Cl 0 0 0 0 0 0 2.3926 1.4344 0.2629 N 0 0 0 0 0 0 3.6017 2.0274 0.2892 C 0 0 0 0 0 0 3.8081 3.1938 0.6200 O 0 0 0 0 0 0 4.5678 1.0065 -0.0982 C 0 0 0 0 0 0 5.9120 1.0908 -0.2297 C 0 0 0 0 0 0 6.8523 2.1710 -0.1635 C 0 0 0 0 0 0 8.1228 2.0967 0.3472 C 0 0 0 0 0 0 8.8296 3.3330 0.2709 C 0 0 0 0 0 0 8.0882 4.3335 -0.3007 C 0 0 0 0 0 0 6.5022 3.7767 -0.7584 S 0 0 0 0 0 0 3.8167 -0.2136 -0.3021 C 0 0 0 0 0 0 4.2214 -1.3266 -0.6288 O 0 0 0 0 0 0 2.5476 0.0955 -0.0772 N 0 0 0 0 0 0 -3.6104 3.0528 0.8531 H 0 0 0 0 0 0 -3.0730 3.5003 2.4770 H 0 0 0 0 0 0 -2.9121 4.6471 1.1455 H 0 0 0 0 0 0 -0.6849 4.8891 0.3428 H 0 0 0 0 0 0 1.5462 3.9921 -0.1510 H 0 0 0 0 0 0 0.3032 0.1221 1.3484 H 0 0 0 0 0 0 6.3910 0.1640 -0.5143 H 0 0 0 0 0 0 8.5656 1.2073 0.7715 H 0 0 0 0 0 0 9.8414 3.4418 0.6343 H 0 0 0 0 0 0 8.3677 5.3616 -0.4794 H 0 0 0 0 0 0 1.7101 -0.4564 -0.1627 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 9 21 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 M END > ZINC03858482 > 14.241 > 0.00012451 > 1 > ZINC03858482-751 $$$$ ZINC03858599 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 5.8571 7.6236 -0.4917 C 0 0 0 0 0 0 4.4646 8.2136 -0.3600 C 0 0 0 0 0 0 3.3012 7.5401 -0.4234 C 0 0 0 0 0 0 2.0282 8.1829 -0.2608 C 0 0 0 0 0 0 1.6405 8.9888 0.7843 C 0 0 0 0 0 0 0.3182 9.5059 0.6331 C 0 0 0 0 0 0 -0.2492 9.0861 -0.5370 C 0 0 0 0 0 0 0.7831 8.0672 -1.4907 S 0 0 0 0 0 0 -2.1099 9.5870 -1.1383 Br 0 0 0 0 0 0 3.2922 6.1631 -0.6057 N 0 0 0 0 0 0 2.1805 5.3621 -0.3693 N 0 0 0 0 0 0 2.3108 4.0323 -0.2943 C 0 0 0 0 0 0 3.4051 3.4757 -0.3869 O 0 0 0 0 0 0 1.0663 3.2496 -0.0073 C 0 0 0 0 0 0 1.1354 2.0433 0.7166 C 0 0 0 0 0 0 -0.0492 1.3215 0.9534 C 0 0 0 0 0 0 -1.2577 1.8267 0.4455 C 0 0 0 0 0 0 -1.3344 2.9700 -0.2621 N 0 0 0 0 0 0 -0.1950 3.6533 -0.4911 C 0 0 0 0 0 0 6.4309 7.8252 0.4131 H 0 0 0 0 0 0 5.8547 6.5465 -0.6542 H 0 0 0 0 0 0 6.3759 8.0875 -1.3308 H 0 0 0 0 0 0 4.4364 9.2830 -0.2021 H 0 0 0 0 0 0 2.2543 9.2165 1.6438 H 0 0 0 0 0 0 -0.1544 10.1495 1.3604 H 0 0 0 0 0 0 4.1674 5.6530 -0.6755 H 0 0 0 0 0 0 1.3090 5.8535 -0.2406 H 0 0 0 0 0 0 2.0809 1.6763 1.0905 H 0 0 0 0 0 0 -0.0323 0.3958 1.5096 H 0 0 0 0 0 0 -2.1854 1.2985 0.6088 H 0 0 0 0 0 0 -0.3050 4.5566 -1.0739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 M END > ZINC03858599 > -28.5124 > 9.88467e-05 > 1 > ZINC03858599-752 $$$$ ZINC03858603 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 7.8885 2.6242 -1.5548 C 0 0 0 0 0 0 7.2384 1.6016 -0.8140 O 0 0 0 0 0 0 5.9999 1.8825 -0.2740 C 0 0 0 0 0 0 5.3256 3.1220 -0.4061 C 0 0 0 0 0 0 4.0538 3.3139 0.1738 C 0 0 0 0 0 0 3.4617 2.2691 0.9148 C 0 0 0 0 0 0 4.1227 1.0348 1.0511 C 0 0 0 0 0 0 5.3825 0.8488 0.4559 C 0 0 0 0 0 0 6.0335 -0.3391 0.5786 O 0 0 0 0 0 0 3.3842 4.6116 0.0335 C 0 0 0 0 0 0 2.1302 4.8436 -0.4087 C 0 0 0 0 0 0 1.1146 3.9612 -0.9926 C 0 0 0 0 0 0 1.1162 2.5968 -1.3434 C 0 0 0 0 0 0 -0.0573 2.0502 -1.9095 C 0 0 0 0 0 0 -1.1993 2.8585 -2.1286 C 0 0 0 0 0 0 -1.1839 4.2312 -1.7955 C 0 0 0 0 0 0 -0.0041 4.7459 -1.2326 C 0 0 0 0 0 0 0.2821 6.0582 -0.8531 N 0 0 0 0 0 0 1.5311 6.1770 -0.3830 C 0 0 0 0 0 0 2.0339 7.2331 -0.0096 O 0 0 0 0 0 0 -0.1045 0.0980 -2.4194 Br 0 0 0 0 0 0 7.3026 2.9190 -2.4265 H 0 0 0 0 0 0 8.0838 3.5016 -0.9366 H 0 0 0 0 0 0 8.8489 2.2543 -1.9137 H 0 0 0 0 0 0 5.7635 3.9405 -0.9559 H 0 0 0 0 0 0 2.4976 2.4109 1.3816 H 0 0 0 0 0 0 3.6678 0.2324 1.6133 H 0 0 0 0 0 0 6.8596 -0.2748 0.1184 H 0 0 0 0 0 0 3.9437 5.4538 0.4190 H 0 0 0 0 0 0 1.9846 1.9726 -1.2049 H 0 0 0 0 0 0 -2.0842 2.4188 -2.5649 H 0 0 0 0 0 0 -2.0463 4.8563 -1.9754 H 0 0 0 0 0 0 -0.3623 6.8269 -0.9455 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 M END > ZINC03858603 > 12.0119 > 5.45391e-05 > 1 > ZINC03858603-753 $$$$ ZINC03858604 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 5.0059 7.0013 2.1301 C 0 0 0 0 0 0 5.7442 5.9958 1.4518 O 0 0 0 0 0 0 5.0390 5.0183 0.7791 C 0 0 0 0 0 0 3.6259 4.9634 0.6861 C 0 0 0 0 0 0 2.9857 3.9224 -0.0212 C 0 0 0 0 0 0 3.7728 2.9323 -0.6489 C 0 0 0 0 0 0 5.1764 2.9776 -0.5642 C 0 0 0 0 0 0 5.7997 4.0171 0.1466 C 0 0 0 0 0 0 7.1560 4.0774 0.2359 O 0 0 0 0 0 0 1.5137 3.9216 -0.0954 C 0 0 0 0 0 0 0.6387 2.8997 0.0433 C 0 0 0 0 0 0 -0.8104 2.9669 -0.1227 C 0 0 0 0 0 0 -1.6653 4.0300 -0.4678 C 0 0 0 0 0 0 -3.0516 3.7663 -0.5485 C 0 0 0 0 0 0 -3.5578 2.4686 -0.2880 C 0 0 0 0 0 0 -2.6872 1.4104 0.0587 C 0 0 0 0 0 0 -1.3150 1.7028 0.1307 C 0 0 0 0 0 0 -0.2494 0.8625 0.4519 N 0 0 0 0 0 0 0.9236 1.5125 0.4351 C 0 0 0 0 0 0 1.9892 0.9848 0.7354 O 0 0 0 0 0 0 -4.3235 5.2546 -1.0393 Br 0 0 0 0 0 0 4.4012 7.5875 1.4369 H 0 0 0 0 0 0 4.3618 6.5726 2.8992 H 0 0 0 0 0 0 5.6969 7.6849 2.6231 H 0 0 0 0 0 0 3.0096 5.7123 1.1579 H 0 0 0 0 0 0 3.3072 2.1304 -1.2024 H 0 0 0 0 0 0 5.7736 2.2154 -1.0423 H 0 0 0 0 0 0 7.3834 4.8332 0.7602 H 0 0 0 0 0 0 1.0967 4.8775 -0.3735 H 0 0 0 0 0 0 -1.2829 5.0195 -0.6678 H 0 0 0 0 0 0 -4.6212 2.2912 -0.3556 H 0 0 0 0 0 0 -3.0677 0.4195 0.2600 H 0 0 0 0 0 0 -0.3497 -0.1084 0.7008 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 M END > ZINC03858604 > 14.9718 > 6.86801e-05 > 1 > ZINC03858604-754 $$$$ ZINC03858615 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.9421 8.2316 1.8407 C 0 0 0 0 0 0 1.1117 7.0850 1.7284 O 0 0 0 0 0 0 -0.0835 7.2121 1.0560 C 0 0 0 0 0 0 -0.5586 8.4218 0.4929 C 0 0 0 0 0 0 -1.7967 8.4538 -0.1763 C 0 0 0 0 0 0 -2.5677 7.2843 -0.2987 C 0 0 0 0 0 0 -2.1026 6.0681 0.2460 C 0 0 0 0 0 0 -0.8698 6.0499 0.9321 C 0 0 0 0 0 0 -2.9104 4.8454 0.1404 C 0 0 0 0 0 0 -2.5231 3.6563 -0.3669 C 0 0 0 0 0 0 -1.2981 3.2356 -1.0542 C 0 0 0 0 0 0 -0.1418 3.9287 -1.4633 C 0 0 0 0 0 0 0.8736 3.2030 -2.1254 C 0 0 0 0 0 0 0.7244 1.8180 -2.3798 C 0 0 0 0 0 0 -0.4479 1.1356 -1.9847 C 0 0 0 0 0 0 -1.4391 1.8826 -1.3264 C 0 0 0 0 0 0 -2.6887 1.4632 -0.8664 N 0 0 0 0 0 0 -3.3768 2.4711 -0.3137 C 0 0 0 0 0 0 -4.5150 2.3725 0.1357 O 0 0 0 0 0 0 2.5519 4.1524 -2.7220 Br 0 0 0 0 0 0 -3.7586 7.3388 -0.9607 O 0 0 0 0 0 0 2.2401 8.6057 0.8603 H 0 0 0 0 0 0 1.4478 9.0286 2.3978 H 0 0 0 0 0 0 2.8503 7.9662 2.3817 H 0 0 0 0 0 0 0.0036 9.3399 0.5624 H 0 0 0 0 0 0 -2.1559 9.3799 -0.6008 H 0 0 0 0 0 0 -0.5134 5.1287 1.3694 H 0 0 0 0 0 0 -3.8825 4.9014 0.6123 H 0 0 0 0 0 0 -0.0202 4.9871 -1.2954 H 0 0 0 0 0 0 1.5133 1.2847 -2.8897 H 0 0 0 0 0 0 -0.5731 0.0822 -2.1889 H 0 0 0 0 0 0 -3.0404 0.5241 -0.9629 H 0 0 0 0 0 0 -4.1713 6.4910 -1.0282 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 21 33 1 0 0 0 M END > ZINC03858615 > 12.4806 > 8.63885e-05 > 1 > ZINC03858615-755 $$$$ ZINC03858616 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 9.2015 4.3026 -1.0204 C 0 0 0 0 0 0 7.8254 3.9755 -1.1426 O 0 0 0 0 0 0 6.9120 4.7392 -0.4493 C 0 0 0 0 0 0 7.2480 5.8789 0.3212 C 0 0 0 0 0 0 6.2435 6.6027 0.9899 C 0 0 0 0 0 0 4.8996 6.1990 0.9008 C 0 0 0 0 0 0 4.5441 5.0655 0.1368 C 0 0 0 0 0 0 5.5604 4.3496 -0.5329 C 0 0 0 0 0 0 3.1269 4.6768 0.0088 C 0 0 0 0 0 0 2.5603 3.4618 0.1811 C 0 0 0 0 0 0 1.1626 3.1057 -0.0421 C 0 0 0 0 0 0 0.0624 3.8617 -0.4869 C 0 0 0 0 0 0 -1.1863 3.2093 -0.6016 C 0 0 0 0 0 0 -1.3182 1.8363 -0.2768 C 0 0 0 0 0 0 -0.2038 1.0894 0.1691 C 0 0 0 0 0 0 1.0238 1.7644 0.2728 C 0 0 0 0 0 0 2.2656 1.2800 0.6848 N 0 0 0 0 0 0 3.2061 2.2358 0.6673 C 0 0 0 0 0 0 4.3619 2.0549 1.0350 O 0 0 0 0 0 0 -2.7987 4.2452 -1.2344 Br 0 0 0 0 0 0 3.9486 6.9107 1.5714 O 0 0 0 0 0 0 9.4107 5.2981 -1.4140 H 0 0 0 0 0 0 9.5345 4.2455 0.0169 H 0 0 0 0 0 0 9.7927 3.5903 -1.5956 H 0 0 0 0 0 0 8.2669 6.2200 0.4155 H 0 0 0 0 0 0 6.5057 7.4696 1.5782 H 0 0 0 0 0 0 5.3068 3.4835 -1.1257 H 0 0 0 0 0 0 2.4906 5.4685 -0.3567 H 0 0 0 0 0 0 0.1596 4.9073 -0.7374 H 0 0 0 0 0 0 -2.2828 1.3595 -0.3722 H 0 0 0 0 0 0 -0.2989 0.0427 0.4188 H 0 0 0 0 0 0 2.4319 0.3337 0.9877 H 0 0 0 0 0 0 3.1248 6.4505 1.6050 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 21 33 1 0 0 0 M END > ZINC03858616 > 16.2162 > 0.000121322 > 1 > ZINC03858616-756 $$$$ ZINC03858981 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.1766 2.1265 0.8697 C 0 0 0 0 0 0 -0.8965 1.9678 1.9743 C 0 0 0 0 0 0 -2.0680 1.1749 1.5644 N 0 0 0 0 0 0 -3.0906 1.8713 0.9460 C 0 0 0 0 0 0 -2.9126 3.1483 0.3430 C 0 0 0 0 0 0 -3.9733 3.8305 -0.2839 C 0 0 0 0 0 0 -5.2563 3.2630 -0.3174 C 0 0 0 0 0 0 -5.4726 2.0185 0.2943 C 0 0 0 0 0 0 -4.4082 1.3419 0.9247 C 0 0 0 0 0 0 -4.6650 0.0788 1.5886 C 0 0 0 0 0 0 -3.6545 -0.6234 2.1055 C 0 0 0 0 0 0 -2.2576 -0.1759 2.0119 C 0 0 0 0 0 0 -1.2475 -1.0589 2.3431 C 0 0 0 0 0 0 -1.3827 -2.4646 2.7999 C 0 0 0 0 0 0 -2.4202 -3.0819 3.0565 O 0 0 0 0 0 0 -0.1897 -3.0771 2.9523 N 0 0 0 0 0 0 0.9457 -2.3808 2.7407 C 0 0 0 0 0 0 2.5275 -2.8810 2.9302 S 0 0 0 0 0 0 0.5048 -0.7946 2.2436 S 0 0 0 0 0 0 -0.1560 -4.4207 3.3595 N 0 0 0 0 0 0 0.4401 1.1791 0.4046 H 0 0 0 0 0 0 1.0882 2.5541 1.2869 H 0 0 0 0 0 0 -0.1283 2.7744 0.0525 H 0 0 0 0 0 0 -0.4614 1.5468 2.8785 H 0 0 0 0 0 0 -1.2187 2.9549 2.3086 H 0 0 0 0 0 0 -1.9669 3.6577 0.3424 H 0 0 0 0 0 0 -3.7993 4.7953 -0.7378 H 0 0 0 0 0 0 -6.0722 3.7838 -0.7978 H 0 0 0 0 0 0 -6.4625 1.5864 0.2867 H 0 0 0 0 0 0 -5.6854 -0.2607 1.6863 H 0 0 0 0 0 0 -3.9633 -1.5112 2.6265 H 0 0 0 0 0 0 0.5341 -4.5231 4.1010 H 0 0 0 0 0 0 -1.0807 -4.6581 3.7186 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03858981 > 37.3521 > 0.000160656 > 1 > ZINC03858981-757 $$$$ ZINC03859061 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.9761 2.2965 -1.0553 C 0 0 0 0 0 0 0.1309 1.4121 -0.6968 N 0 0 0 0 0 0 -0.1243 -0.0190 -0.8565 C 0 0 0 0 0 0 -1.3614 -0.5230 -0.1350 C 0 0 0 0 0 0 -1.5199 -0.2992 1.2494 C 0 0 0 0 0 0 -2.6685 -0.7671 1.9163 C 0 0 0 0 0 0 -3.6619 -1.4649 1.2029 C 0 0 0 0 0 0 -3.5061 -1.6940 -0.1778 C 0 0 0 0 0 0 -2.3581 -1.2245 -0.8456 C 0 0 0 0 0 0 1.3422 1.8980 -0.3216 C 0 0 0 0 0 0 2.4953 1.6356 -1.1216 C 0 0 0 0 0 0 3.7477 2.1434 -0.7276 C 0 0 0 0 0 0 2.7795 3.1544 1.1836 C 0 0 0 0 0 0 1.4816 2.6781 0.8628 C 0 0 0 0 0 0 0.0995 2.9877 1.8692 Cl 0 0 0 0 0 0 3.2091 3.9834 2.3471 C 0 0 0 0 0 0 2.3973 4.3710 3.2012 O 0 0 0 0 0 0 2.4184 0.7377 -2.5996 Cl 0 0 0 0 0 0 -1.7485 2.2783 -0.2843 H 0 0 0 0 0 0 -0.6462 3.3299 -1.1724 H 0 0 0 0 0 0 -1.4349 1.9835 -1.9942 H 0 0 0 0 0 0 -0.2139 -0.2443 -1.9205 H 0 0 0 0 0 0 0.7264 -0.5972 -0.4919 H 0 0 0 0 0 0 -0.7657 0.2383 1.8052 H 0 0 0 0 0 0 -2.7877 -0.5878 2.9754 H 0 0 0 0 0 0 -4.5434 -1.8228 1.7152 H 0 0 0 0 0 0 -4.2693 -2.2291 -0.7243 H 0 0 0 0 0 0 -2.2503 -1.4041 -1.9055 H 0 0 0 0 0 0 4.6692 1.9987 -1.2741 H 0 0 0 0 0 0 3.8208 2.8703 0.3958 N 0 3 0 0 0 0 4.6743 3.3031 0.7961 H 0 0 0 0 0 0 4.4377 4.2426 2.3653 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 29 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 30 2 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 30 31 1 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC03859061 > -30.0661 > 9.08785e-05 > 1 > ZINC03859061-758 $$$$ ZINC03859095 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -7.5425 3.9456 -0.1994 C 0 0 0 0 0 0 -6.2859 3.2856 -0.2132 O 0 0 0 0 0 0 -5.1430 4.0490 -0.0999 C 0 0 0 0 0 0 -5.1457 5.4628 0.0062 C 0 0 0 0 0 0 -3.9361 6.1740 0.1163 C 0 0 0 0 0 0 -2.7108 5.4837 0.1217 C 0 0 0 0 0 0 -2.6946 4.0765 0.0170 C 0 0 0 0 0 0 -3.9092 3.3604 -0.0935 C 0 0 0 0 0 0 -3.9250 1.9874 -0.1990 O 0 0 0 0 0 0 -2.7404 1.2953 -0.1733 C 0 0 0 0 0 0 -1.5190 1.8595 -0.0738 C 0 0 0 0 0 0 -1.4150 3.3296 0.0222 C 0 0 0 0 0 0 -0.3237 3.8995 0.0976 O 0 0 0 0 0 0 -0.2877 1.0797 -0.0535 C 0 0 0 0 0 0 0.0750 0.1288 0.8358 C 0 0 0 0 0 0 -0.6528 -0.3032 2.0280 C 0 0 0 0 0 0 -1.7343 0.1149 2.4310 O 0 0 0 0 0 0 0.0214 -1.2530 2.6809 N 0 0 0 0 0 0 1.2079 -1.6666 2.2109 C 0 0 0 0 0 0 2.1599 -2.8328 2.9040 S 0 0 0 0 0 0 1.5793 -0.7849 0.7650 S 0 0 0 0 0 0 -7.6980 4.4881 0.7341 H 0 0 0 0 0 0 -7.6408 4.6337 -1.0400 H 0 0 0 0 0 0 -8.3376 3.2051 -0.2857 H 0 0 0 0 0 0 -6.0650 6.0274 0.0052 H 0 0 0 0 0 0 -3.9483 7.2515 0.1971 H 0 0 0 0 0 0 -1.7838 6.0342 0.2072 H 0 0 0 0 0 0 -2.9065 0.2306 -0.2398 H 0 0 0 0 0 0 0.4052 1.2806 -0.8577 H 0 0 0 0 0 0 -0.3497 -1.6549 3.5257 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M END > ZINC03859095 > -0.979881 > 9.42733e-05 > 1 > ZINC03859095-759 $$$$ ZINC03859096 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.7559 2.9291 -0.2459 C 0 0 0 0 0 0 -2.5843 3.7296 -0.2880 O 0 0 0 0 0 0 -1.3591 3.1036 -0.1944 C 0 0 0 0 0 0 -1.1969 1.7015 -0.0618 C 0 0 0 0 0 0 0.0888 1.1358 0.0281 C 0 0 0 0 0 0 1.2265 1.9617 -0.0129 C 0 0 0 0 0 0 1.0784 3.3589 -0.1446 C 0 0 0 0 0 0 -0.2128 3.9286 -0.2354 C 0 0 0 0 0 0 -0.3893 5.2881 -0.3650 O 0 0 0 0 0 0 0.7082 6.1106 -0.3989 C 0 0 0 0 0 0 1.9886 5.6926 -0.3228 C 0 0 0 0 0 0 2.2638 4.2469 -0.1883 C 0 0 0 0 0 0 3.4135 3.8079 -0.1147 O 0 0 0 0 0 0 3.1186 6.6095 -0.3512 C 0 0 0 0 0 0 3.2684 7.6941 0.4370 C 0 0 0 0 0 0 4.4154 8.5882 0.3637 C 0 0 0 0 0 0 5.3578 8.5035 -0.4192 O 0 0 0 0 0 0 4.3250 9.5589 1.2762 N 0 0 0 0 0 0 3.2627 9.6002 2.0959 C 0 0 0 0 0 0 3.0032 10.7395 3.2711 S 0 0 0 0 0 0 2.2078 8.2740 1.7231 S 0 0 0 0 0 0 -3.8344 2.3859 0.6968 H 0 0 0 0 0 0 -4.6325 3.5714 -0.3292 H 0 0 0 0 0 0 -3.7860 2.2220 -1.0760 H 0 0 0 0 0 0 -2.0450 1.0355 -0.0266 H 0 0 0 0 0 0 0.2027 0.0659 0.1289 H 0 0 0 0 0 0 2.2124 1.5224 0.0568 H 0 0 0 0 0 0 0.4182 7.1460 -0.4979 H 0 0 0 0 0 0 3.8941 6.4012 -1.0773 H 0 0 0 0 0 0 5.0442 10.2588 1.3532 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M END > ZINC03859096 > -3.67595 > 6.08631e-05 > 1 > ZINC03859096-760 $$$$ ZINC03859422 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.3870 7.7542 3.0275 C 0 0 0 0 0 0 0.7688 7.0823 2.3713 C 0 0 0 0 0 0 2.0341 7.4787 2.0425 C 0 0 0 0 0 0 2.6492 6.3605 1.4143 C 0 0 0 0 0 0 1.7165 5.3614 1.3996 C 0 0 0 0 0 0 0.5696 5.7905 1.9950 O 0 0 0 0 0 0 1.7526 4.0213 0.9035 C 0 0 0 0 0 0 0.8207 3.2280 0.3176 C 0 0 0 0 0 0 1.1470 1.8203 0.0661 C 0 0 0 0 0 0 2.2479 1.3105 0.2734 O 0 0 0 0 0 0 0.1600 1.0458 -0.3912 N 0 0 0 0 0 0 -1.0932 1.4190 -0.6684 C 0 0 0 0 0 0 -1.8974 0.5669 -1.0406 O 0 0 0 0 0 0 -1.4031 2.7359 -0.5296 N 0 0 0 0 0 0 -0.5167 3.6886 -0.1129 C 0 0 0 0 0 0 -0.8394 4.8797 -0.1433 O 0 0 0 0 0 0 -2.7337 3.1427 -0.8594 C 0 0 0 0 0 0 -3.6729 3.3965 0.1671 C 0 0 0 0 0 0 -4.9834 3.7986 -0.1566 C 0 0 0 0 0 0 -5.3624 3.9495 -1.5048 C 0 0 0 0 0 0 -4.4315 3.6998 -2.5309 C 0 0 0 0 0 0 -3.1203 3.2980 -2.2112 C 0 0 0 0 0 0 -4.8971 3.8867 -4.1811 Cl 0 0 0 0 0 0 -0.5802 7.3193 4.0079 H 0 0 0 0 0 0 -0.1974 8.8194 3.1586 H 0 0 0 0 0 0 -1.2881 7.6429 2.4238 H 0 0 0 0 0 0 2.4620 8.4535 2.2256 H 0 0 0 0 0 0 3.6508 6.2981 1.0148 H 0 0 0 0 0 0 2.6950 3.5504 1.1449 H 0 0 0 0 0 0 0.3768 0.0717 -0.5292 H 0 0 0 0 0 0 -3.3915 3.2888 1.2049 H 0 0 0 0 0 0 -5.6981 3.9935 0.6295 H 0 0 0 0 0 0 -6.3670 4.2585 -1.7546 H 0 0 0 0 0 0 -2.4169 3.1096 -3.0086 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 34 1 0 0 0 M END > ZINC03859422 > -17.8148 > 0.000114478 > 1 > ZINC03859422-761 $$$$ ZINC03859490 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.0867 8.3641 0.7381 C 0 0 0 0 0 0 1.3895 7.8500 0.2264 C 0 0 0 0 0 0 2.1888 8.3964 -0.7453 C 0 0 0 0 0 0 3.3713 7.6381 -0.9909 C 0 0 0 0 0 0 3.4510 6.5118 -0.2152 C 0 0 0 0 0 0 2.0850 6.3835 0.8658 S 0 0 0 0 0 0 4.5217 5.5610 -0.1906 C 0 0 0 0 0 0 4.5617 4.2076 -0.2938 C 0 0 0 0 0 0 5.8419 3.5161 -0.0998 C 0 0 0 0 0 0 6.9171 4.0798 0.1024 O 0 0 0 0 0 0 5.8161 2.1814 -0.1269 N 0 0 0 0 0 0 4.7510 1.4002 -0.3304 C 0 0 0 0 0 0 4.8952 0.1799 -0.2919 O 0 0 0 0 0 0 3.5608 2.0098 -0.5780 N 0 0 0 0 0 0 3.3915 3.3649 -0.6200 C 0 0 0 0 0 0 2.2985 3.8389 -0.9440 O 0 0 0 0 0 0 2.4261 1.1757 -0.8194 C 0 0 0 0 0 0 2.2499 0.5580 -2.0795 C 0 0 0 0 0 0 1.1291 -0.2625 -2.3130 C 0 0 0 0 0 0 0.1805 -0.4687 -1.2942 C 0 0 0 0 0 0 0.3501 0.1448 -0.0391 C 0 0 0 0 0 0 1.4693 0.9655 0.2007 C 0 0 0 0 0 0 -0.8954 -1.2572 -1.5215 F 0 0 0 0 0 0 -0.7009 7.6230 0.5995 H 0 0 0 0 0 0 0.1521 8.5917 1.8022 H 0 0 0 0 0 0 -0.2123 9.2735 0.2165 H 0 0 0 0 0 0 1.9702 9.3072 -1.2837 H 0 0 0 0 0 0 4.1067 7.9405 -1.7220 H 0 0 0 0 0 0 5.4602 6.0466 0.0387 H 0 0 0 0 0 0 6.6917 1.7097 0.0334 H 0 0 0 0 0 0 2.9708 0.7080 -2.8697 H 0 0 0 0 0 0 0.9925 -0.7363 -3.2735 H 0 0 0 0 0 0 -0.3830 -0.0156 0.7371 H 0 0 0 0 0 0 1.5853 1.4348 1.1667 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC03859490 > -6.07041 > 0.000102973 > 1 > ZINC03859490-762 $$$$ ZINC03859826 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -1.3805 2.1136 -0.1552 C 0 0 0 0 0 0 -0.0976 1.3405 0.0909 C 0 0 0 0 0 0 -0.1537 -0.0413 0.3740 C 0 0 0 0 0 0 1.0302 -0.7712 0.6024 C 0 0 0 0 0 0 2.2811 -0.1260 0.5505 C 0 0 0 0 0 0 2.3432 1.2521 0.2698 C 0 0 0 0 0 0 1.1606 1.9827 0.0401 C 0 0 0 0 0 0 1.2686 3.3681 -0.2405 N 0 0 0 0 0 0 0.4213 3.8839 -0.4057 H 0 0 0 0 0 0 2.4157 4.0695 -0.3100 C 0 0 0 0 0 0 2.3783 5.2734 -0.5528 O 0 0 0 0 0 0 3.6532 3.3094 -0.0742 C 0 0 0 0 0 0 3.6075 1.9860 0.2001 C 0 0 0 0 0 0 4.9073 4.0461 -0.1533 C 0 0 0 0 0 0 5.9566 3.8156 -0.9735 C 0 0 0 0 0 0 6.0714 2.8039 -2.0242 C 0 0 0 0 0 0 5.2413 1.9577 -2.3449 O 0 0 0 0 0 0 7.2487 2.8967 -2.6472 N 0 0 0 0 0 0 8.1269 3.8388 -2.2726 C 0 0 0 0 0 0 9.6242 4.0746 -2.9435 S 0 0 0 0 0 0 7.4423 4.7621 -0.9753 S 0 0 0 0 0 0 -1.4893 2.9137 0.5774 H 0 0 0 0 0 0 -1.3745 2.5522 -1.1535 H 0 0 0 0 0 0 -2.2553 1.4674 -0.0785 H 0 0 0 0 0 0 -1.1054 -0.5514 0.4164 H 0 0 0 0 0 0 0.9786 -1.8291 0.8163 H 0 0 0 0 0 0 3.1864 -0.6894 0.7230 H 0 0 0 0 0 0 4.5166 1.4286 0.3666 H 0 0 0 0 0 0 5.0072 4.8693 0.5394 H 0 0 0 0 0 0 7.4791 2.2686 -3.3987 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 13 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M END > ZINC03859826 > -11.3786 > 5.99957e-05 > 1 > ZINC03859826-763 $$$$ ZINC03859848 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -5.2699 4.3916 3.0569 C 0 0 0 0 0 0 -4.9547 3.2720 2.1494 N 0 0 0 0 0 0 -3.7798 3.2157 1.4825 C 0 0 0 0 0 0 -2.9053 4.0742 1.5921 O 0 0 0 0 0 0 -3.6893 2.0258 0.6392 C 0 0 0 0 0 0 -2.6574 1.6422 -0.1463 C 0 0 0 0 0 0 -1.4059 2.3483 -0.3915 C 0 0 0 0 0 0 -1.3559 3.5851 -0.9304 C 0 0 0 0 0 0 -0.2035 4.2892 -1.1788 O 0 0 0 0 0 0 1.0079 3.7335 -0.8384 C 0 0 0 0 0 0 2.1814 4.4794 -1.0707 C 0 0 0 0 0 0 3.4426 3.9435 -0.7403 C 0 0 0 0 0 0 3.5331 2.6576 -0.1761 C 0 0 0 0 0 0 2.3649 1.9071 0.0600 C 0 0 0 0 0 0 1.0997 2.4421 -0.2696 C 0 0 0 0 0 0 -0.1439 1.6720 -0.0267 C 0 0 0 0 0 0 -0.1300 0.5330 0.4461 O 0 0 0 0 0 0 4.5819 4.6597 -0.9625 O 0 0 0 0 0 0 -5.1631 1.1059 0.8485 S 0 0 0 0 0 0 -5.8350 2.2545 1.9587 C 0 0 0 0 0 0 -7.3477 2.0506 2.6347 S 0 0 0 0 0 0 -6.1718 4.9111 2.7300 H 0 0 0 0 0 0 -5.4356 4.0286 4.0723 H 0 0 0 0 0 0 -4.4804 5.1421 3.1171 H 0 0 0 0 0 0 -2.7709 0.7042 -0.6706 H 0 0 0 0 0 0 -2.2311 4.1500 -1.2146 H 0 0 0 0 0 0 2.0978 5.4645 -1.5045 H 0 0 0 0 0 0 4.4999 2.2466 0.0776 H 0 0 0 0 0 0 2.4421 0.9208 0.4959 H 0 0 0 0 0 0 4.4316 5.5181 -1.3268 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC03859848 > 14.4565 > 8.58795e-05 > 1 > ZINC03859848-764 $$$$ ZINC03859920 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.1149 2.1672 -0.3594 C 0 0 0 0 0 0 0.0014 1.4376 0.1348 O 0 0 0 0 0 0 0.0063 0.0672 -0.0078 C 0 0 0 0 0 0 1.0574 -0.6683 -0.6098 C 0 0 0 0 0 0 0.9764 -2.0709 -0.7123 C 0 0 0 0 0 0 -0.1528 -2.7571 -0.2162 C 0 0 0 0 0 0 -1.2049 -2.0320 0.3857 C 0 0 0 0 0 0 -1.1157 -0.6296 0.4840 C 0 0 0 0 0 0 -2.3225 -2.6595 0.8854 O 0 0 0 0 0 0 -2.4288 -4.0240 0.7761 C 0 0 0 0 0 0 -1.4973 -4.8306 0.2246 C 0 0 0 0 0 0 -0.2588 -4.2325 -0.3157 C 0 0 0 0 0 0 0.6334 -4.9224 -0.8148 O 0 0 0 0 0 0 -1.6581 -6.2765 0.1332 C 0 0 0 0 0 0 -2.6365 -6.9627 -0.4983 C 0 0 0 0 0 0 -3.7373 -6.4209 -1.2937 C 0 0 0 0 0 0 -3.9797 -5.2388 -1.5194 O 0 0 0 0 0 0 -4.4981 -7.4014 -1.7862 N 0 0 0 0 0 0 -4.1860 -8.6794 -1.5231 C 0 0 0 0 0 0 -5.0299 -10.0018 -2.0572 S 0 0 0 0 0 0 -2.7617 -8.7193 -0.5352 S 0 0 0 0 0 0 2.0372 1.8778 0.1460 H 0 0 0 0 0 0 1.2338 2.0329 -1.4354 H 0 0 0 0 0 0 0.9585 3.2301 -0.1758 H 0 0 0 0 0 0 1.9372 -0.1812 -1.0016 H 0 0 0 0 0 0 1.7842 -2.6210 -1.1746 H 0 0 0 0 0 0 -1.9220 -0.0778 0.9442 H 0 0 0 0 0 0 -3.3624 -4.3795 1.1855 H 0 0 0 0 0 0 -0.9095 -6.8627 0.6464 H 0 0 0 0 0 0 -5.2989 -7.1899 -2.3581 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M END > ZINC03859920 > -0.786072 > 6.98272e-05 > 1 > ZINC03859920-765 $$$$ ZINC03859921 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.4686 11.8057 -0.8118 C 0 0 0 0 0 0 -0.2366 10.6324 -0.4342 O 0 0 0 0 0 0 0.4597 9.4449 -0.3767 C 0 0 0 0 0 0 1.8400 9.3146 -0.6692 C 0 0 0 0 0 0 2.4698 8.0575 -0.5838 C 0 0 0 0 0 0 1.7316 6.9154 -0.2058 C 0 0 0 0 0 0 0.3553 7.0363 0.0877 C 0 0 0 0 0 0 -0.2665 8.2973 -0.0004 C 0 0 0 0 0 0 -0.4029 5.9506 0.4602 O 0 0 0 0 0 0 0.1916 4.7160 0.5432 C 0 0 0 0 0 0 1.4942 4.4663 0.2913 C 0 0 0 0 0 0 2.3754 5.5832 -0.1109 C 0 0 0 0 0 0 3.5722 5.4149 -0.3541 O 0 0 0 0 0 0 2.0716 3.1334 0.3832 C 0 0 0 0 0 0 1.5885 2.0260 -0.2172 C 0 0 0 0 0 0 2.1987 0.7103 -0.0866 C 0 0 0 0 0 0 3.1834 0.4267 0.5903 O 0 0 0 0 0 0 1.5379 -0.1979 -0.8089 N 0 0 0 0 0 0 0.4619 0.1764 -1.5189 C 0 0 0 0 0 0 -0.4649 -0.8284 -2.4557 S 0 0 0 0 0 0 0.1976 1.8763 -1.2933 S 0 0 0 0 0 0 1.2726 12.0310 -0.1099 H 0 0 0 0 0 0 0.8804 11.7171 -1.8181 H 0 0 0 0 0 0 -0.2166 12.6533 -0.8102 H 0 0 0 0 0 0 2.4395 10.1632 -0.9617 H 0 0 0 0 0 0 3.5237 7.9708 -0.8096 H 0 0 0 0 0 0 -1.3191 8.3872 0.2244 H 0 0 0 0 0 0 -0.5179 3.9586 0.8414 H 0 0 0 0 0 0 2.9578 3.0300 0.9964 H 0 0 0 0 0 0 1.8383 -1.1585 -0.8239 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M END > ZINC03859921 > -3.32736 > 8.71953e-05 > 1 > ZINC03859921-766 $$$$ ZINC03859930 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 1.2179 -0.4379 -0.4200 C 0 0 0 0 0 0 -0.0860 0.0186 -0.1432 C 0 0 0 0 0 0 -0.3052 0.9317 0.9051 C 0 0 0 0 0 0 0.7794 1.3831 1.6797 C 0 0 0 0 0 0 2.0823 0.9259 1.4017 C 0 0 0 0 0 0 2.3127 0.0196 0.3431 C 0 0 0 0 0 0 3.6609 -0.4746 0.0275 C 0 0 0 0 0 0 4.8090 0.2295 -0.0994 C 0 0 0 0 0 0 6.1000 -0.4137 -0.3233 C 0 0 0 0 0 0 6.2973 -1.6236 -0.3999 O 0 0 0 0 0 0 7.0779 0.5690 -0.4347 N 0 0 0 0 0 0 6.4396 1.6723 -0.3088 C 0 0 0 0 0 0 6.9498 2.9590 -0.3723 N 0 0 0 0 0 0 7.9354 3.1062 -0.5210 H 0 0 0 0 0 0 6.0740 4.0446 -0.2965 C 0 0 0 0 0 0 6.5008 5.3236 -0.3584 C 0 0 0 0 0 0 5.6010 6.5478 -0.2959 C 0 0 0 0 0 0 4.1565 6.2126 -0.7076 C 0 0 0 0 0 0 3.6262 4.9358 -0.0311 C 0 0 0 0 0 0 4.6291 3.8159 -0.1237 C 0 0 0 0 0 0 4.1914 2.5960 -0.0418 N 0 0 0 0 0 0 5.0791 1.5731 -0.0998 N 0 0 0 0 0 0 -1.8996 1.4955 1.2416 Cl 0 0 0 0 0 0 1.3753 -1.1381 -1.2280 H 0 0 0 0 0 0 -0.9193 -0.3312 -0.7347 H 0 0 0 0 0 0 0.6098 2.0776 2.4891 H 0 0 0 0 0 0 2.9061 1.2718 2.0089 H 0 0 0 0 0 0 3.7413 -1.5521 -0.0309 H 0 0 0 0 0 0 7.5574 5.5339 -0.4485 H 0 0 0 0 0 0 6.0009 7.3202 -0.9544 H 0 0 0 0 0 0 5.6317 6.9498 0.7178 H 0 0 0 0 0 0 4.1264 6.0720 -1.7896 H 0 0 0 0 0 0 3.4972 7.0550 -0.4955 H 0 0 0 0 0 0 2.6787 4.6396 -0.4836 H 0 0 0 0 0 0 3.4200 5.1367 1.0203 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 22 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 M END > ZINC03859930 > 31.7435 > 0.00014777 > 1 > ZINC03859930-767 $$$$ ZINC03859982 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 3.7600 -2.2633 0.3440 C 0 0 0 0 0 0 2.6135 -1.8929 1.0724 C 0 0 0 0 0 0 2.1109 -0.5814 0.9789 C 0 0 0 0 0 0 2.7411 0.3674 0.1429 C 0 0 0 0 0 0 3.9060 -0.0018 -0.5676 C 0 0 0 0 0 0 4.4080 -1.3148 -0.4705 C 0 0 0 0 0 0 4.7323 1.1415 -1.5674 Cl 0 0 0 0 0 0 2.2158 1.7387 0.0605 C 0 0 0 0 0 0 1.0358 2.1223 -0.4754 C 0 0 0 0 0 0 0.0697 1.2713 -1.1755 C 0 0 0 0 0 0 0.1856 0.0714 -1.4123 O 0 0 0 0 0 0 -1.0104 2.0568 -1.5718 N 0 0 0 0 0 0 -0.7174 3.2377 -1.1723 C 0 0 0 0 0 0 -1.4660 4.4012 -1.3205 N 0 0 0 0 0 0 -2.3594 4.3927 -1.7866 H 0 0 0 0 0 0 -0.9302 5.5777 -0.8008 C 0 0 0 0 0 0 -1.4059 6.8270 -0.7916 C 0 0 0 0 0 0 -0.4814 7.8186 -0.1079 C 0 0 0 0 0 0 0.7277 6.9649 0.3451 C 0 0 0 0 0 0 0.3474 5.6028 -0.1320 C 0 0 0 0 0 0 1.0390 4.5138 0.0043 N 0 0 0 0 0 0 0.4957 3.3742 -0.5128 N 0 0 0 0 0 0 1.0294 -0.2269 1.7152 F 0 0 0 0 0 0 4.1427 -3.2711 0.4131 H 0 0 0 0 0 0 2.1140 -2.6104 1.7066 H 0 0 0 0 0 0 5.2914 -1.5931 -1.0265 H 0 0 0 0 0 0 2.8281 2.4900 0.5333 H 0 0 0 0 0 0 -2.3495 7.1386 -1.2178 H 0 0 0 0 0 0 -0.9872 8.2840 0.7391 H 0 0 0 0 0 0 -0.1840 8.6012 -0.8071 H 0 0 0 0 0 0 0.8523 6.9781 1.4281 H 0 0 0 0 0 0 1.6566 7.2957 -0.1201 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 M END > ZINC03859982 > 41.4426 > 0.000141174 > 1 > ZINC03859982-768 $$$$ ZINC03859999 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 1.4443 -0.4208 -0.3638 C 0 0 0 0 0 0 0.1327 0.0414 -0.1385 C 0 0 0 0 0 0 -0.1003 1.0776 0.7842 C 0 0 0 0 0 0 0.9796 1.6478 1.4824 C 0 0 0 0 0 0 2.2900 1.1829 1.2573 C 0 0 0 0 0 0 2.5363 0.1479 0.3269 C 0 0 0 0 0 0 3.8869 -0.3785 0.0584 C 0 0 0 0 0 0 5.0703 0.2642 -0.0919 C 0 0 0 0 0 0 5.3214 1.7093 -0.1481 C 0 0 0 0 0 0 4.4922 2.6109 -0.0839 O 0 0 0 0 0 0 6.6880 1.9200 -0.3136 N 0 0 0 0 0 0 7.1943 0.7468 -0.3777 C 0 0 0 0 0 0 8.5311 0.4004 -0.5467 N 0 0 0 0 0 0 9.2466 1.1041 -0.6397 H 0 0 0 0 0 0 8.8403 -0.9573 -0.5877 C 0 0 0 0 0 0 10.0114 -1.5843 -0.7378 C 0 0 0 0 0 0 9.8903 -3.0978 -0.7240 C 0 0 0 0 0 0 8.3768 -3.3588 -0.5313 C 0 0 0 0 0 0 7.8256 -1.9735 -0.4596 C 0 0 0 0 0 0 6.5814 -1.6423 -0.3004 N 0 0 0 0 0 0 6.2997 -0.3070 -0.2643 N 0 0 0 0 0 0 -1.7063 1.6420 1.0615 Cl 0 0 0 0 0 0 1.6083 -1.2136 -1.0790 H 0 0 0 0 0 0 -0.6964 -0.3957 -0.6748 H 0 0 0 0 0 0 0.8046 2.4458 2.1887 H 0 0 0 0 0 0 3.1037 1.6347 1.8058 H 0 0 0 0 0 0 3.9305 -1.4568 0.0528 H 0 0 0 0 0 0 10.9691 -1.0974 -0.8593 H 0 0 0 0 0 0 10.4797 -3.5161 0.0929 H 0 0 0 0 0 0 10.2556 -3.5141 -1.6637 H 0 0 0 0 0 0 8.1725 -3.9080 0.3881 H 0 0 0 0 0 0 7.9482 -3.9063 -1.3711 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 M END > ZINC03859999 > 42.0735 > 9.34366e-05 > 1 > ZINC03859999-769 $$$$ ZINC03860000 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 1.2172 -0.3845 -0.4193 C 0 0 0 0 0 0 -0.0830 0.0769 -0.1336 C 0 0 0 0 0 0 -0.2921 0.9871 0.9192 C 0 0 0 0 0 0 0.7989 1.4309 1.6893 C 0 0 0 0 0 0 2.0981 0.9687 1.4024 C 0 0 0 0 0 0 2.3184 0.0651 0.3394 C 0 0 0 0 0 0 3.6621 -0.4362 0.0160 C 0 0 0 0 0 0 4.8144 0.2602 -0.1149 C 0 0 0 0 0 0 6.0994 -0.3939 -0.3445 C 0 0 0 0 0 0 6.2848 -1.6055 -0.4241 O 0 0 0 0 0 0 7.0877 0.5782 -0.4574 N 0 0 0 0 0 0 6.4639 1.6892 -0.3279 C 0 0 0 0 0 0 6.9954 2.9735 -0.3927 N 0 0 0 0 0 0 7.9798 3.1254 -0.5462 H 0 0 0 0 0 0 6.1049 4.0406 -0.3035 C 0 0 0 0 0 0 6.3107 5.3605 -0.3547 C 0 0 0 0 0 0 5.0356 6.1743 -0.2197 C 0 0 0 0 0 0 3.9188 5.1131 -0.0688 C 0 0 0 0 0 0 4.6891 3.8367 -0.1316 C 0 0 0 0 0 0 4.2061 2.6365 -0.0490 N 0 0 0 0 0 0 5.0935 1.6023 -0.1143 N 0 0 0 0 0 0 -1.8821 1.5565 1.2671 Cl 0 0 0 0 0 0 1.3669 -1.0828 -1.2304 H 0 0 0 0 0 0 -0.9212 -0.2670 -0.7216 H 0 0 0 0 0 0 0.6369 2.1232 2.5021 H 0 0 0 0 0 0 2.9269 1.3086 2.0062 H 0 0 0 0 0 0 3.7351 -1.5141 -0.0441 H 0 0 0 0 0 0 7.2725 5.8382 -0.4803 H 0 0 0 0 0 0 4.8872 6.7933 -1.1054 H 0 0 0 0 0 0 5.0943 6.8259 0.6530 H 0 0 0 0 0 0 3.1912 5.1692 -0.8789 H 0 0 0 0 0 0 3.3939 5.2057 0.8822 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 21 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 M END > ZINC03860000 > 38.9431 > 0.000115585 > 1 > ZINC03860000-770 $$$$ ZINC03860001 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -7.9364 6.0557 -0.1311 C 0 0 0 0 0 0 -7.0844 4.8112 -0.2360 C 0 0 0 0 0 0 -7.4692 3.5287 -0.2831 C 0 0 0 0 0 0 -6.2761 2.7524 -0.3799 C 0 0 0 0 0 0 -6.1001 1.4700 -0.4497 N 0 0 0 0 0 0 -4.7854 0.9747 -0.5379 C 0 0 0 0 0 0 -4.6100 -0.2422 -0.5977 O 0 0 0 0 0 0 -3.6400 1.9394 -0.5589 C 0 0 0 0 0 0 -2.3871 1.4177 -0.6659 C 0 0 0 0 0 0 -1.0970 2.1108 -0.7969 C 0 0 0 0 0 0 -0.1414 2.0104 0.2348 C 0 0 0 0 0 0 1.1118 2.6411 0.1063 C 0 0 0 0 0 0 1.4220 3.3608 -1.0640 C 0 0 0 0 0 0 0.4815 3.4441 -2.1079 C 0 0 0 0 0 0 -0.7722 2.8161 -1.9765 C 0 0 0 0 0 0 0.8647 4.3117 -3.5478 Cl 0 0 0 0 0 0 -3.8894 3.3830 -0.4599 C 0 0 0 0 0 0 -3.0219 4.3382 -0.4265 N 0 0 0 0 0 0 -5.2423 3.6564 -0.3858 N 0 0 0 0 0 0 -5.7324 4.9939 -0.2922 O 0 0 0 0 0 0 -7.3107 6.9488 -0.1145 H 0 0 0 0 0 0 -8.6130 6.1270 -0.9829 H 0 0 0 0 0 0 -8.5292 6.0355 0.7836 H 0 0 0 0 0 0 -8.4908 3.1814 -0.2512 H 0 0 0 0 0 0 -2.2789 0.3436 -0.7290 H 0 0 0 0 0 0 -0.3690 1.4539 1.1336 H 0 0 0 0 0 0 1.8375 2.5699 0.9038 H 0 0 0 0 0 0 2.3829 3.8439 -1.1662 H 0 0 0 0 0 0 -1.4848 2.8812 -2.7867 H 0 0 0 0 0 0 -2.0853 3.9569 -0.4818 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 M END > ZINC03860001 > 49.0635 > 0.000122006 > 1 > ZINC03860001-771 $$$$ ZINC03860006 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 0.3187 -4.3373 -0.9354 C 0 0 0 0 0 0 0.3312 -2.9340 -0.8204 C 0 0 0 0 0 0 -0.7141 -2.2542 -0.1541 C 0 0 0 0 0 0 -1.7844 -3.0093 0.3841 C 0 0 0 0 0 0 -1.7964 -4.4127 0.2656 C 0 0 0 0 0 0 -0.7458 -5.0777 -0.3915 C 0 0 0 0 0 0 -0.7666 -6.7963 -0.5354 Cl 0 0 0 0 0 0 -3.0979 -2.2331 1.1988 Cl 0 0 0 0 0 0 -0.7226 -0.7832 -0.0284 C 0 0 0 0 0 0 0.2685 0.0678 0.3283 C 0 0 0 0 0 0 1.6182 -0.2619 0.7989 C 0 0 0 0 0 0 2.0927 -1.3822 0.9577 O 0 0 0 0 0 0 2.3021 0.9219 1.0625 N 0 0 0 0 0 0 1.4588 1.8500 0.8070 C 0 0 0 0 0 0 1.6397 3.2251 0.9175 N 0 0 0 0 0 0 2.5131 3.6151 1.2353 H 0 0 0 0 0 0 0.5605 4.0413 0.5858 C 0 0 0 0 0 0 0.4336 5.3721 0.5963 C 0 0 0 0 0 0 -0.9378 5.8499 0.1528 C 0 0 0 0 0 0 -1.7136 4.5478 -0.1611 C 0 0 0 0 0 0 -0.6978 3.4965 0.1395 C 0 0 0 0 0 0 -0.8568 2.2133 0.0343 N 0 0 0 0 0 0 0.2119 1.4319 0.3661 N 0 0 0 0 0 0 1.1296 -4.8453 -1.4369 H 0 0 0 0 0 0 1.1599 -2.3839 -1.2422 H 0 0 0 0 0 0 -2.6142 -4.9812 0.6822 H 0 0 0 0 0 0 -1.6552 -0.3302 -0.3287 H 0 0 0 0 0 0 1.2066 6.0707 0.8855 H 0 0 0 0 0 0 -0.8487 6.4892 -0.7265 H 0 0 0 0 0 0 -1.4143 6.4216 0.9503 H 0 0 0 0 0 0 -2.0260 4.5017 -1.2047 H 0 0 0 0 0 0 -2.5922 4.4343 0.4745 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 23 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 M END > ZINC03860006 > 38.7249 > 9.46808e-05 > 1 > ZINC03860006-772 $$$$ ZINC03860052 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.7977 6.1976 -2.9931 C 0 0 0 0 0 0 2.7098 5.4288 -2.1251 N 0 0 0 0 0 0 2.2805 4.3487 -1.4341 C 0 0 0 0 0 0 1.1227 3.9358 -1.4880 O 0 0 0 0 0 0 3.3507 3.7512 -0.6385 C 0 0 0 0 0 0 3.2838 2.6574 0.1539 C 0 0 0 0 0 0 2.1165 1.8383 0.4563 C 0 0 0 0 0 0 1.0073 2.3328 1.0460 C 0 0 0 0 0 0 -0.1145 1.6015 1.3496 O 0 0 0 0 0 0 -0.1547 0.2684 1.0150 C 0 0 0 0 0 0 -1.3222 -0.4651 1.3037 C 0 0 0 0 0 0 -1.4019 -1.8335 0.9807 C 0 0 0 0 0 0 -0.3088 -2.4748 0.3658 C 0 0 0 0 0 0 0.8604 -1.7490 0.0740 C 0 0 0 0 0 0 0.9407 -0.3769 0.3965 C 0 0 0 0 0 0 2.1603 0.4063 0.0939 C 0 0 0 0 0 0 3.1578 -0.1012 -0.4240 O 0 0 0 0 0 0 -0.3732 -3.7984 0.0490 O 0 0 0 0 0 0 4.8091 4.6765 -0.9190 S 0 0 0 0 0 0 4.0166 5.7784 -1.9965 C 0 0 0 0 0 0 4.8263 7.0493 -2.7148 S 0 0 0 0 0 0 1.7380 7.2366 -2.6658 H 0 0 0 0 0 0 2.1489 6.1860 -4.0260 H 0 0 0 0 0 0 0.7767 5.8136 -3.0048 H 0 0 0 0 0 0 4.2013 2.3524 0.6363 H 0 0 0 0 0 0 0.8920 3.3673 1.3325 H 0 0 0 0 0 0 -2.1599 0.0274 1.7750 H 0 0 0 0 0 0 -2.3056 -2.3784 1.2096 H 0 0 0 0 0 0 1.6955 -2.2465 -0.3997 H 0 0 0 0 0 0 -1.1962 -4.2068 0.2670 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 16 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC03860052 > 3.47978 > 7.95717e-05 > 1 > ZINC03860052-773 $$$$ ZINC03860082 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 7.8265 3.2411 0.8163 C 0 0 0 0 0 0 6.5350 2.6883 0.7134 C 0 0 0 0 0 0 5.4841 3.4204 0.1158 C 0 0 0 0 0 0 5.7494 4.7213 -0.3644 C 0 0 0 0 0 0 7.0390 5.2775 -0.2612 C 0 0 0 0 0 0 8.0797 4.5369 0.3285 C 0 0 0 0 0 0 7.3411 6.8683 -0.8558 Cl 0 0 0 0 0 0 4.1138 2.8907 -0.0127 C 0 0 0 0 0 0 3.6730 1.6568 -0.3580 C 0 0 0 0 0 0 4.4563 0.5073 -0.8269 C 0 0 0 0 0 0 5.6683 0.4580 -1.0086 O 0 0 0 0 0 0 3.5902 -0.5565 -1.0671 N 0 0 0 0 0 0 2.4260 -0.0962 -0.8034 C 0 0 0 0 0 0 1.2052 -0.7579 -0.8890 N 0 0 0 0 0 0 1.1499 -1.7180 -1.1907 H 0 0 0 0 0 0 0.0619 -0.0385 -0.5485 C 0 0 0 0 0 0 -1.2260 -0.3967 -0.5342 C 0 0 0 0 0 0 -2.1563 0.7181 -0.0899 C 0 0 0 0 0 0 -1.2138 1.9125 0.1943 C 0 0 0 0 0 0 0.1269 1.3368 -0.1205 C 0 0 0 0 0 0 1.2695 1.9461 -0.0410 N 0 0 0 0 0 0 2.3771 1.2238 -0.3805 N 0 0 0 0 0 0 8.6228 2.6659 1.2655 H 0 0 0 0 0 0 6.3626 1.6923 1.0958 H 0 0 0 0 0 0 4.9629 5.3018 -0.8234 H 0 0 0 0 0 0 9.0697 4.9620 0.4039 H 0 0 0 0 0 0 3.3545 3.5965 0.2875 H 0 0 0 0 0 0 -1.6057 -1.3723 -0.8049 H 0 0 0 0 0 0 -2.8734 0.9482 -0.8790 H 0 0 0 0 0 0 -2.7072 0.4169 0.8021 H 0 0 0 0 0 0 -1.2660 2.2334 1.2349 H 0 0 0 0 0 0 -1.4327 2.7655 -0.4485 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 M END > ZINC03860082 > 44.1293 > 8.24256e-05 > 1 > ZINC03860082-774 $$$$ ZINC03860083 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 0.7878 7.5108 -1.1284 C 0 0 0 0 0 0 1.8073 6.5524 -0.9664 C 0 0 0 0 0 0 2.9419 6.8394 -0.1753 C 0 0 0 0 0 0 3.0490 8.1058 0.4372 C 0 0 0 0 0 0 2.0304 9.0654 0.2781 C 0 0 0 0 0 0 0.8985 8.7677 -0.5036 C 0 0 0 0 0 0 2.1687 10.6056 1.0416 Cl 0 0 0 0 0 0 4.0246 5.8610 0.0068 C 0 0 0 0 0 0 3.9316 4.5492 0.3237 C 0 0 0 0 0 0 5.0987 3.6734 0.3729 C 0 0 0 0 0 0 6.2552 4.0027 0.1231 O 0 0 0 0 0 0 4.6907 2.3973 0.7468 N 0 0 0 0 0 0 3.4258 2.5005 0.9189 C 0 0 0 0 0 0 2.5414 1.5078 1.3294 N 0 0 0 0 0 0 2.8593 0.5712 1.5231 H 0 0 0 0 0 0 1.2129 1.8755 1.5278 C 0 0 0 0 0 0 0.1575 1.1627 1.9342 C 0 0 0 0 0 0 -1.1221 1.9763 2.0186 C 0 0 0 0 0 0 -0.6995 3.4001 1.5823 C 0 0 0 0 0 0 0.7553 3.2228 1.3015 C 0 0 0 0 0 0 1.5820 4.1354 0.8962 N 0 0 0 0 0 0 2.8748 3.7545 0.6844 N 0 0 0 0 0 0 -0.0765 7.2835 -1.7352 H 0 0 0 0 0 0 1.7181 5.5940 -1.4578 H 0 0 0 0 0 0 3.9131 8.3465 1.0394 H 0 0 0 0 0 0 0.1199 9.5064 -0.6259 H 0 0 0 0 0 0 5.0124 6.2374 -0.2246 H 0 0 0 0 0 0 0.1741 0.1118 2.1880 H 0 0 0 0 0 0 -1.8796 1.5583 1.3545 H 0 0 0 0 0 0 -1.5100 1.9649 3.0379 H 0 0 0 0 0 0 -0.8566 4.1325 2.3746 H 0 0 0 0 0 0 -1.2320 3.7281 0.6894 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 M END > ZINC03860083 > 41.27 > 8.41365e-05 > 1 > ZINC03860083-775 $$$$ ZINC03860141 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -8.8804 1.4676 -1.3944 C 0 0 0 0 0 0 -7.4425 1.3205 -1.6912 N 0 0 0 0 0 0 -6.5325 2.2075 -1.2272 C 0 0 0 0 0 0 -6.8412 3.1546 -0.5073 O 0 0 0 0 0 0 -5.1769 1.8764 -1.6650 C 0 0 0 0 0 0 -4.0195 2.5327 -1.4203 C 0 0 0 0 0 0 -3.7465 3.7910 -0.7697 C 0 0 0 0 0 0 -4.5406 4.9755 -0.6466 C 0 0 0 0 0 0 -3.9297 5.9469 0.0158 N 0 0 0 0 0 0 -2.7463 5.4085 0.3559 N 0 0 0 0 0 0 -2.0662 5.9149 0.9061 H 0 0 0 0 0 0 -2.5990 4.1173 -0.0932 C 0 0 0 0 0 0 -1.3838 3.3601 0.1912 C 0 0 0 0 0 0 -1.4597 2.0189 0.6260 C 0 0 0 0 0 0 -0.2894 1.2870 0.9071 C 0 0 0 0 0 0 0.9722 1.8926 0.7556 C 0 0 0 0 0 0 1.0602 3.2295 0.3240 C 0 0 0 0 0 0 -0.1126 3.9587 0.0452 C 0 0 0 0 0 0 -5.2614 0.3813 -2.5719 S 0 0 0 0 0 0 -6.9831 0.2732 -2.4237 C 0 0 0 0 0 0 -7.8522 -0.9773 -3.1085 S 0 0 0 0 0 0 -9.4624 1.5190 -2.3158 H 0 0 0 0 0 0 -9.2405 0.6190 -0.8111 H 0 0 0 0 0 0 -9.1208 2.3667 -0.8250 H 0 0 0 0 0 0 -3.1506 2.0546 -1.8490 H 0 0 0 0 0 0 -5.5253 5.1780 -1.0415 H 0 0 0 0 0 0 -2.4249 1.5505 0.7541 H 0 0 0 0 0 0 -0.3602 0.2620 1.2418 H 0 0 0 0 0 0 1.8712 1.3323 0.9705 H 0 0 0 0 0 0 2.0279 3.6954 0.2042 H 0 0 0 0 0 0 -0.0320 4.9806 -0.2963 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC03860141 > 24.4681 > 7.06432e-05 > 1 > ZINC03860141-776 $$$$ ZINC03861858 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 5.8991 -1.5291 -1.1140 C 0 0 0 0 0 0 4.5269 -0.9159 -0.9188 C 0 0 0 0 0 0 3.9575 -0.1188 -1.9332 C 0 0 0 0 0 0 2.6825 0.4517 -1.7560 C 0 0 0 0 0 0 1.9574 0.2213 -0.5632 C 0 0 0 0 0 0 2.5372 -0.5654 0.4539 C 0 0 0 0 0 0 3.8127 -1.1360 0.2792 C 0 0 0 0 0 0 4.6170 -2.2651 1.7525 Br 0 0 0 0 0 0 0.6794 0.7815 -0.3051 N 0 0 0 0 0 0 -0.2923 1.1376 -1.1543 C 0 0 0 0 0 0 -0.1513 1.1045 -2.3812 O 0 0 0 0 0 0 -1.5653 1.7300 -0.5788 C 0 0 0 0 0 0 -2.2093 2.7175 -1.3680 C 0 0 0 0 0 0 -3.4438 3.2794 -0.9964 C 0 0 0 0 0 0 -4.0775 2.8482 0.1780 C 0 0 0 0 0 0 -3.4624 1.8690 0.9767 C 0 0 0 0 0 0 -2.2092 1.3091 0.6349 C 0 0 0 0 0 0 -1.6534 0.2963 1.6020 C 0 0 0 0 0 0 -0.4525 0.3775 1.9443 O 0 0 0 0 0 0 5.8383 -2.6154 -1.0437 H 0 0 0 0 0 0 6.3175 -1.2735 -2.0873 H 0 0 0 0 0 0 6.5833 -1.1727 -0.3436 H 0 0 0 0 0 0 4.4924 0.0639 -2.8530 H 0 0 0 0 0 0 2.2744 1.0687 -2.5427 H 0 0 0 0 0 0 1.9943 -0.7372 1.3746 H 0 0 0 0 0 0 0.3337 0.7062 0.6729 H 0 0 0 0 0 0 -1.7512 3.0414 -2.2915 H 0 0 0 0 0 0 -3.9088 4.0266 -1.6214 H 0 0 0 0 0 0 -5.0316 3.2601 0.4699 H 0 0 0 0 0 0 -3.9471 1.5326 1.8830 H 0 0 0 0 0 0 -2.4280 -0.5561 2.0824 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03861858 > -12.734 > 0.000111859 > 1 > ZINC03861858-777 $$$$ ZINC03862051 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 5.4326 -1.4467 1.1081 C 0 0 0 0 0 0 6.0180 -0.3589 0.4075 O 0 0 0 0 0 0 5.3147 0.8267 0.3519 C 0 0 0 0 0 0 4.0572 1.0464 0.9656 C 0 0 0 0 0 0 3.4182 2.2965 0.8470 C 0 0 0 0 0 0 4.0141 3.3402 0.1075 C 0 0 0 0 0 0 5.2732 3.1287 -0.4880 C 0 0 0 0 0 0 5.9104 1.8801 -0.3681 C 0 0 0 0 0 0 7.1215 1.6645 -0.9503 O 0 0 0 0 0 0 3.3625 4.6489 -0.0152 C 0 0 0 0 0 0 2.1082 4.9007 -0.4454 C 0 0 0 0 0 0 1.0786 4.0347 -1.0292 C 0 0 0 0 0 0 1.0630 2.6735 -1.3908 C 0 0 0 0 0 0 -0.1210 2.1430 -1.9498 C 0 0 0 0 0 0 -1.2558 2.9650 -2.1544 C 0 0 0 0 0 0 -1.2225 4.3355 -1.8127 C 0 0 0 0 0 0 -0.0330 4.8334 -1.2551 C 0 0 0 0 0 0 0.2707 6.1393 -0.8671 N 0 0 0 0 0 0 1.5237 6.2402 -0.4029 C 0 0 0 0 0 0 2.0368 7.2865 -0.0164 O 0 0 0 0 0 0 -0.1936 0.1929 -2.4655 Br 0 0 0 0 0 0 6.0962 -2.3097 1.0532 H 0 0 0 0 0 0 5.2876 -1.2096 2.1630 H 0 0 0 0 0 0 4.4776 -1.7372 0.6679 H 0 0 0 0 0 0 3.5633 0.2745 1.5349 H 0 0 0 0 0 0 2.4626 2.4534 1.3268 H 0 0 0 0 0 0 5.7521 3.9200 -1.0463 H 0 0 0 0 0 0 7.3886 0.7750 -0.7610 H 0 0 0 0 0 0 3.9383 5.4798 0.3711 H 0 0 0 0 0 0 1.9270 2.0405 -1.2658 H 0 0 0 0 0 0 -2.1491 2.5382 -2.5863 H 0 0 0 0 0 0 -2.0792 4.9714 -1.9819 H 0 0 0 0 0 0 -0.3651 6.9162 -0.9487 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 M END > ZINC03862051 > 13.7262 > 7.33349e-05 > 1 > ZINC03862051-778 $$$$ ZINC03862052 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.4966 0.7110 1.2626 C 0 0 0 0 0 0 -0.6721 1.4287 1.6311 O 0 0 0 0 0 0 -0.6122 2.8071 1.6172 C 0 0 0 0 0 0 0.5442 3.5602 1.3014 C 0 0 0 0 0 0 0.5016 4.9685 1.3156 C 0 0 0 0 0 0 -0.6913 5.6529 1.6360 C 0 0 0 0 0 0 -1.8392 4.8999 1.9580 C 0 0 0 0 0 0 -1.7956 3.4939 1.9468 C 0 0 0 0 0 0 -2.9034 2.7657 2.2555 O 0 0 0 0 0 0 -0.7837 7.1236 1.6620 C 0 0 0 0 0 0 -0.2788 8.0452 0.8101 C 0 0 0 0 0 0 -0.3620 9.4960 0.9540 C 0 0 0 0 0 0 -0.9289 10.3069 1.9546 C 0 0 0 0 0 0 -0.8423 11.7092 1.7994 C 0 0 0 0 0 0 -0.2036 12.2740 0.6677 C 0 0 0 0 0 0 0.3601 11.4471 -0.3307 C 0 0 0 0 0 0 0.2591 10.0578 -0.1485 C 0 0 0 0 0 0 0.7146 9.0252 -0.9675 N 0 0 0 0 0 0 0.4146 7.8181 -0.4657 C 0 0 0 0 0 0 0.6816 6.7674 -1.0401 O 0 0 0 0 0 0 -1.6364 12.9203 3.2052 Br 0 0 0 0 0 0 0.2904 -0.3585 1.3020 H 0 0 0 0 0 0 1.3208 0.9129 1.9481 H 0 0 0 0 0 0 0.8066 0.9494 0.2442 H 0 0 0 0 0 0 1.4773 3.0847 1.0436 H 0 0 0 0 0 0 1.3989 5.5205 1.0780 H 0 0 0 0 0 0 -2.7643 5.3972 2.2097 H 0 0 0 0 0 0 -2.6802 1.8476 2.1809 H 0 0 0 0 0 0 -1.2821 7.5045 2.5405 H 0 0 0 0 0 0 -1.4164 9.8797 2.8179 H 0 0 0 0 0 0 -0.1503 13.3485 0.5706 H 0 0 0 0 0 0 0.8463 11.8722 -1.1966 H 0 0 0 0 0 0 1.1835 9.1671 -1.8475 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 M END > ZINC03862052 > 16.0503 > 8.28416e-05 > 1 > ZINC03862052-779 $$$$ ZINC03862102 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.3204 2.8271 0.1261 C 0 0 0 0 0 0 1.0586 2.0648 -1.0247 C 0 0 0 0 0 0 -0.2194 1.5116 -1.2193 C 0 0 0 0 0 0 -1.2484 1.7156 -0.2746 C 0 0 0 0 0 0 -0.9913 2.4823 0.9069 C 0 0 0 0 0 0 0.3032 3.0279 1.0784 C 0 0 0 0 0 0 -2.0132 2.7173 2.0061 C 0 0 0 0 0 0 -3.1837 2.2873 1.8709 O 0 0 0 0 0 0 -2.4455 1.1491 -0.5267 N 0 0 0 0 0 0 -2.6495 -0.2966 -0.4351 C 0 0 0 0 0 0 -2.9371 -0.6386 0.9624 N 0 0 0 0 0 0 -4.1682 -0.6526 1.4950 C 0 0 0 0 0 0 -5.2351 -0.6295 0.8736 O 0 0 0 0 0 0 -4.1121 -0.8031 3.0129 C 0 0 1 0 0 0 -4.3943 0.1648 3.4325 H 0 0 0 0 0 0 -5.0756 -1.8892 3.5605 C 0 0 0 0 0 0 -4.5707 -2.4896 4.8568 C 0 0 0 0 0 0 -3.2607 -2.6816 5.0604 C 0 0 0 0 0 0 -2.2190 -2.3171 4.0254 C 0 0 0 0 0 0 -2.6044 -1.0167 3.2787 C 0 0 1 0 0 0 -2.2289 -0.1573 3.8375 H 0 0 0 0 0 0 -2.0051 -0.9415 1.8783 C 0 0 0 0 0 0 -0.8201 -1.2056 1.6566 O 0 0 0 0 0 0 -2.6058 -3.3707 6.5008 Cl 0 0 0 0 0 0 2.2987 3.2536 0.2882 H 0 0 0 0 0 0 1.8341 1.9013 -1.7567 H 0 0 0 0 0 0 -0.4169 0.9284 -2.1057 H 0 0 0 0 0 0 0.5128 3.6046 1.9679 H 0 0 0 0 0 0 -3.0845 1.6189 0.1339 H 0 0 0 0 0 0 -3.4798 -0.5824 -1.0825 H 0 0 0 0 0 0 -1.7712 -0.8375 -0.7918 H 0 0 0 0 0 0 -6.0556 -1.4421 3.7305 H 0 0 0 0 0 0 -5.2211 -2.6952 2.8396 H 0 0 0 0 0 0 -5.2976 -2.7850 5.5992 H 0 0 0 0 0 0 -2.1303 -3.1528 3.3298 H 0 0 0 0 0 0 -1.2421 -2.1957 4.4951 H 0 0 0 0 0 0 -1.6587 3.3049 3.0527 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 10 31 1 0 0 0 11 22 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 M CHG 1 37 -1 M END > ZINC03862102 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > 49.0145 > 0.000121898 > 1 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > 14_S_12_20_16_15 > 20_R_22_14_19_21 > ZINC03862102-780 $$$$ ZINC03862121 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.4747 8.1535 -1.8629 C 0 0 0 0 0 0 3.4630 7.7252 -0.8437 C 0 0 0 0 0 0 2.2968 8.4820 -0.5153 C 0 0 0 0 0 0 1.5248 7.8951 0.4522 C 0 0 0 0 0 0 2.2091 6.3917 0.9963 S 0 0 0 0 0 0 3.5410 6.5589 -0.1217 C 0 0 0 0 0 0 4.5917 5.5862 -0.1650 C 0 0 0 0 0 0 4.6008 4.2428 -0.3599 C 0 0 0 0 0 0 5.8671 3.5130 -0.2265 C 0 0 0 0 0 0 6.9564 4.0384 0.0023 O 0 0 0 0 0 0 5.8122 2.1842 -0.3457 N 0 0 0 0 0 0 4.7289 1.4418 -0.5933 C 0 0 0 0 0 0 4.8473 0.2190 -0.6425 O 0 0 0 0 0 0 3.5499 2.0919 -0.7857 N 0 0 0 0 0 0 3.4091 3.4498 -0.7300 C 0 0 0 0 0 0 2.3223 3.9671 -1.0052 O 0 0 0 0 0 0 2.3958 1.3004 -1.0737 C 0 0 0 0 0 0 1.4453 1.0358 -0.0604 C 0 0 0 0 0 0 0.3070 0.2570 -0.3461 C 0 0 0 0 0 0 0.1121 -0.2604 -1.6402 C 0 0 0 0 0 0 1.0545 0.0004 -2.6523 C 0 0 0 0 0 0 2.1943 0.7794 -2.3730 C 0 0 0 0 0 0 -0.9820 -1.0089 -1.9116 F 0 0 0 0 0 0 4.5981 7.3952 -2.6364 H 0 0 0 0 0 0 4.1799 9.0794 -2.3569 H 0 0 0 0 0 0 5.4489 8.3220 -1.4037 H 0 0 0 0 0 0 2.0666 9.4231 -0.9941 H 0 0 0 0 0 0 0.5979 8.2493 0.8791 H 0 0 0 0 0 0 5.5413 6.0361 0.0888 H 0 0 0 0 0 0 6.6786 1.6843 -0.2273 H 0 0 0 0 0 0 1.5807 1.4315 0.9354 H 0 0 0 0 0 0 -0.4214 0.0553 0.4249 H 0 0 0 0 0 0 0.8985 -0.3996 -3.6430 H 0 0 0 0 0 0 2.9101 0.9721 -3.1585 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC03862121 > -8.97156 > 0.000135535 > 1 > ZINC03862121-781 $$$$ ZINC03862122 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.2991 -3.2157 -1.1985 C 0 0 0 0 0 0 1.2835 -4.2221 -1.2422 C 0 0 0 0 0 0 1.1761 -5.3514 -0.4094 C 0 0 0 0 0 0 0.0843 -5.4772 0.4697 C 0 0 0 0 0 0 -0.9029 -4.4738 0.5187 C 0 0 0 0 0 0 -0.7999 -3.3375 -0.3168 C 0 0 0 0 0 0 -1.8000 -2.3184 -0.2690 N 0 0 0 0 0 0 -1.5571 -1.2009 0.4795 C 0 0 0 0 0 0 -0.4676 -1.0753 1.0437 O 0 0 0 0 0 0 -2.6297 -0.1835 0.5572 C 0 0 0 0 0 0 -2.5917 0.9522 1.3058 C 0 0 0 0 0 0 -1.6318 1.4524 2.3073 C 0 0 0 0 0 0 -1.3407 2.8452 2.3995 C 0 0 0 0 0 0 -0.4402 3.1268 3.3935 C 0 0 0 0 0 0 0.0658 1.6861 4.2349 S 0 0 0 0 0 0 -0.9596 0.6964 3.2332 C 0 0 0 0 0 0 -3.8146 -0.4145 -0.2806 C 0 0 0 0 0 0 -4.7647 0.3619 -0.3781 O 0 0 0 0 0 0 -3.8605 -1.5591 -0.9654 N 0 0 0 0 0 0 -2.9343 -2.5206 -0.9901 C 0 0 0 0 0 0 -3.1448 -3.5302 -1.6590 O 0 0 0 0 0 0 2.1229 -6.3170 -0.4538 F 0 0 0 0 0 0 0.3951 -2.3514 -1.8392 H 0 0 0 0 0 0 2.1250 -4.1310 -1.9126 H 0 0 0 0 0 0 0.0084 -6.3469 1.1050 H 0 0 0 0 0 0 -1.7367 -4.5834 1.1964 H 0 0 0 0 0 0 -3.4503 1.6058 1.2342 H 0 0 0 0 0 0 -1.7899 3.5804 1.7470 H 0 0 0 0 0 0 -0.0389 4.0873 3.6838 H 0 0 0 0 0 0 -0.9773 -0.3724 3.3904 H 0 0 0 0 0 0 -4.6855 -1.7197 -1.5212 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 M END > ZINC03862122 > -13.8793 > 0.000179137 > 1 > ZINC03862122-782 $$$$ ZINC03862123 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.5541 1.2658 1.4027 C 0 0 0 0 0 0 0.3256 0.5893 1.2725 C 0 0 0 0 0 0 -0.0370 0.0148 0.0400 C 0 0 0 0 0 0 0.8280 0.1150 -1.0657 C 0 0 0 0 0 0 2.0582 0.7897 -0.9417 C 0 0 0 0 0 0 2.4269 1.3684 0.2948 C 0 0 0 0 0 0 3.6729 2.0536 0.4233 N 0 0 0 0 0 0 3.7430 3.3560 0.0219 C 0 0 0 0 0 0 2.7428 3.9213 -0.4368 O 0 0 0 0 0 0 5.0417 4.0492 0.1439 C 0 0 0 0 0 0 5.1316 5.3378 -0.2842 C 0 0 0 0 0 0 6.2683 6.2716 -0.3847 C 0 0 0 0 0 0 6.0910 7.6603 -0.1141 C 0 0 0 0 0 0 7.2496 8.3756 -0.2695 C 0 0 0 0 0 0 8.5791 7.3564 -0.7526 S 0 0 0 0 0 0 7.5505 5.9503 -0.7494 C 0 0 0 0 0 0 6.1376 3.2869 0.7678 C 0 0 0 0 0 0 7.2614 3.7091 1.0235 O 0 0 0 0 0 0 5.8769 2.0169 1.0897 N 0 0 0 0 0 0 4.7204 1.3645 0.9461 C 0 0 0 0 0 0 4.6545 0.1868 1.2923 O 0 0 0 0 0 0 -1.2180 -0.6341 -0.0822 F 0 0 0 0 0 0 1.8211 1.7015 2.3543 H 0 0 0 0 0 0 -0.3429 0.5080 2.1165 H 0 0 0 0 0 0 0.5425 -0.3272 -2.0084 H 0 0 0 0 0 0 2.7120 0.8619 -1.7983 H 0 0 0 0 0 0 4.2352 5.7750 -0.7020 H 0 0 0 0 0 0 5.1403 8.0813 0.1812 H 0 0 0 0 0 0 7.4084 9.4353 -0.1289 H 0 0 0 0 0 0 7.9719 4.9885 -1.0036 H 0 0 0 0 0 0 6.6344 1.4952 1.5010 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 M END > ZINC03862123 > -14.1677 > 0.000126584 > 1 > ZINC03862123-783 $$$$ ZINC03862154 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.5976 2.3016 0.1641 C 0 0 0 0 0 0 -0.3023 1.5424 0.2681 C 0 0 0 0 0 0 -0.1746 0.0870 0.2189 C 0 0 0 0 0 0 -1.0907 -1.0000 0.1255 C 0 0 0 0 0 0 -0.6332 -2.2667 0.0364 N 0 0 0 0 0 0 0.6746 -2.4832 0.0791 C 0 0 0 0 0 0 1.6580 -1.6047 0.2031 N 0 0 0 0 0 0 1.1920 -0.3240 0.2679 C 0 0 0 0 0 0 2.2751 1.0308 0.4371 S 0 0 0 0 0 0 0.9359 2.1497 0.4286 C 0 0 0 0 0 0 1.3315 3.5777 0.5926 C 0 0 0 0 0 0 0.4386 4.4436 0.7249 O 0 0 0 0 0 0 -2.4388 -0.8703 0.1132 N 0 0 0 0 0 0 -3.0959 -1.2416 -1.1395 C 0 0 0 0 0 0 -3.1950 -0.4025 1.1393 C 0 0 0 0 0 0 -2.7967 -0.6331 2.4774 C 0 0 0 0 0 0 -3.5655 -0.1502 3.5538 C 0 0 0 0 0 0 -4.7498 0.5684 3.3086 C 0 0 0 0 0 0 -5.1629 0.8008 1.9840 C 0 0 0 0 0 0 -4.3933 0.3170 0.9081 C 0 0 0 0 0 0 -2.0276 2.4843 1.1488 H 0 0 0 0 0 0 -1.4636 3.2702 -0.3169 H 0 0 0 0 0 0 -2.3310 1.7741 -0.4410 H 0 0 0 0 0 0 0.9785 -3.5173 0.0120 H 0 0 0 0 0 0 -4.0471 -1.7388 -0.9476 H 0 0 0 0 0 0 -3.2803 -0.3548 -1.7463 H 0 0 0 0 0 0 -2.4876 -1.9253 -1.7337 H 0 0 0 0 0 0 -1.8908 -1.1815 2.6911 H 0 0 0 0 0 0 -3.2381 -0.3263 4.5676 H 0 0 0 0 0 0 -5.3340 0.9479 4.1343 H 0 0 0 0 0 0 -6.0650 1.3615 1.7898 H 0 0 0 0 0 0 -4.7245 0.5289 -0.0968 H 0 0 0 0 0 0 2.5448 3.8840 0.6010 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862154 > -24.6528 > 0.000177036 > 1 > ZINC03862154-784 $$$$ ZINC03862229 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.6703 1.6213 -1.0455 C 0 0 0 0 0 0 -0.7945 1.3817 0.3343 C 0 0 0 0 0 0 -0.1463 2.2286 1.2514 C 0 0 0 0 0 0 0.6206 3.3122 0.7833 C 0 0 0 0 0 0 0.7662 3.5854 -0.6145 C 0 0 0 0 0 0 0.1011 2.7066 -1.5033 C 0 0 0 0 0 0 1.5988 4.7425 -0.8559 C 0 0 0 0 0 0 2.0326 5.3295 0.3110 C 0 0 0 0 0 0 1.5154 4.4809 1.7440 S 0 0 0 0 0 0 2.8988 6.5035 0.5606 C 0 0 0 0 0 0 3.9156 6.3391 1.2392 O 0 0 0 0 0 0 2.5488 7.7095 0.0443 N 0 0 0 0 0 0 1.1958 8.0507 -0.4376 C 0 0 0 0 0 0 1.2344 8.8211 -1.7681 C 0 0 0 0 0 0 2.1316 10.0686 -1.6740 C 0 0 0 0 0 0 3.5279 9.6621 -1.1659 C 0 0 0 0 0 0 3.4508 8.8705 0.1522 C 0 0 0 0 0 0 2.2015 10.8153 -3.0199 C 0 0 0 0 0 0 3.2696 11.3985 -3.3065 O 0 0 0 0 0 0 1.9479 5.2203 -2.4526 Cl 0 0 0 0 0 0 -1.1662 0.9739 -1.7554 H 0 0 0 0 0 0 -1.3861 0.5484 0.6878 H 0 0 0 0 0 0 -0.2311 2.0544 2.3138 H 0 0 0 0 0 0 0.1950 2.8911 -2.5634 H 0 0 0 0 0 0 0.5380 7.1919 -0.5542 H 0 0 0 0 0 0 0.7223 8.6762 0.3198 H 0 0 0 0 0 0 0.2227 9.1128 -2.0538 H 0 0 0 0 0 0 1.5980 8.1744 -2.5678 H 0 0 0 0 0 0 1.6897 10.7677 -0.9648 H 0 0 0 0 0 0 4.1447 10.5512 -1.0267 H 0 0 0 0 0 0 4.0291 9.0648 -1.9292 H 0 0 0 0 0 0 3.0859 9.5181 0.9498 H 0 0 0 0 0 0 4.4651 8.5833 0.4339 H 0 0 0 0 0 0 1.1714 10.8150 -3.7284 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03862229 > 21.5604 > 0.000135514 > 1 > ZINC03862229-785 $$$$ ZINC03862234 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.7553 1.7560 0.5362 C 0 0 0 0 0 0 0.5334 1.4727 -0.2642 C 0 0 1 0 0 0 1.3518 2.0040 0.2210 H 0 0 0 0 0 0 0.9130 -0.0125 -0.1725 C 0 0 0 0 0 0 0.0228 -0.8319 0.1525 O 0 0 0 0 0 0 0.4074 2.1514 -1.9499 S 0 0 0 0 0 0 0.2216 3.8894 -1.7510 C 0 0 0 0 0 0 -0.8040 4.6551 -2.3741 C 0 0 0 0 0 0 -1.9435 4.3775 -3.2481 C 0 0 0 0 0 0 -2.6086 5.5308 -3.5859 C 0 0 0 0 0 0 -1.9627 6.9767 -2.8802 S 0 0 0 0 0 0 -0.7055 6.0500 -2.0787 C 0 0 0 0 0 0 0.2238 6.6564 -1.2892 N 0 0 0 0 0 0 1.0924 5.7868 -0.7840 C 0 0 0 0 0 0 1.1476 4.4772 -0.9669 N 0 0 0 0 0 0 -2.3026 3.0355 -3.6906 C 0 0 0 0 0 0 -2.1650 2.6818 -5.0483 C 0 0 0 0 0 0 -2.5109 1.3865 -5.4815 C 0 0 0 0 0 0 -2.9976 0.4415 -4.5575 C 0 0 0 0 0 0 -3.1466 0.7955 -3.2027 C 0 0 0 0 0 0 -2.8107 2.0935 -2.7730 C 0 0 0 0 0 0 -0.6817 1.3443 1.5434 H 0 0 0 0 0 0 -0.9453 2.8234 0.6288 H 0 0 0 0 0 0 -1.6162 1.2898 0.0572 H 0 0 0 0 0 0 -3.4803 5.6005 -4.2191 H 0 0 0 0 0 0 1.8580 6.2027 -0.1456 H 0 0 0 0 0 0 -1.7746 3.3982 -5.7554 H 0 0 0 0 0 0 -2.3848 1.1116 -6.5179 H 0 0 0 0 0 0 -3.2398 -0.5603 -4.8803 H 0 0 0 0 0 0 -3.4943 0.0664 -2.4850 H 0 0 0 0 0 0 -2.9099 2.3515 -1.7290 H 0 0 0 0 0 0 2.1035 -0.3076 -0.4141 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 6 7 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03862234 > 2_S_6_4_1_3 > -38.5564 > 8.86986e-05 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC03862234-786 $$$$ ZINC03862267 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 5.7945 -1.9778 3.2082 C 0 0 0 0 0 0 7.1025 -2.4056 3.5091 C 0 0 0 0 0 0 8.2098 -1.6543 3.0713 C 0 0 0 0 0 0 8.0100 -0.4716 2.3344 C 0 0 0 0 0 0 6.7030 -0.0426 2.0334 C 0 0 0 0 0 0 5.5898 -0.7966 2.4572 C 0 0 0 0 0 0 4.3068 -0.2893 2.1392 N 0 0 0 0 0 0 3.1711 -0.9536 1.8769 C 0 0 0 0 0 0 3.0765 -2.1768 2.0145 O 0 0 0 0 0 0 1.8941 -0.1347 1.5236 C 0 0 2 0 0 0 1.4972 0.1855 2.4866 H 0 0 0 0 0 0 0.8243 -1.0110 0.7967 C 0 0 2 0 0 0 0.7654 -2.0634 1.0765 H 0 0 0 0 0 0 1.2006 -0.7608 -0.6696 C 0 0 0 0 0 0 0.9660 0.7520 -0.5726 C 0 0 2 0 0 0 1.0653 1.2967 -1.5128 H 0 0 0 0 0 0 1.9635 1.1327 0.5604 C 0 0 2 0 0 0 1.5902 2.0108 1.0876 H 0 0 0 0 0 0 3.3496 1.5434 0.0293 C 0 0 0 0 0 0 3.6279 1.3663 -1.1736 O 0 0 0 0 0 0 -0.4238 0.7587 0.0265 C 0 0 0 0 0 0 -0.5059 -0.2874 0.8484 C 0 0 0 0 0 0 9.8105 -2.1806 3.4445 Cl 0 0 0 0 0 0 4.9554 -2.5600 3.5585 H 0 0 0 0 0 0 7.2544 -3.3106 4.0769 H 0 0 0 0 0 0 8.8550 0.1087 1.9967 H 0 0 0 0 0 0 6.5479 0.8651 1.4630 H 0 0 0 0 0 0 4.2846 0.6867 1.7944 H 0 0 0 0 0 0 2.2290 -1.0304 -0.9208 H 0 0 0 0 0 0 0.5297 -1.2513 -1.3767 H 0 0 0 0 0 0 -1.1685 1.5168 -0.1638 H 0 0 0 0 0 0 -1.3359 -0.5735 1.4761 H 0 0 0 0 0 0 4.1303 2.0209 0.8842 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862267 > 10_R_8_17_12_11 > 12_R_10_22_14_13 > 15_S_17_21_14_16 > 17_S_19_10_15_18 > 28.6071 > 0.000119688 > 1 > 10_R_8_17_12_11 > 12_R_10_22_14_13 > 15_S_17_21_14_16 > 17_S_19_10_15_18 > 10_R_8_17_12_11 > 12_R_10_22_14_13 > 15_S_17_21_14_16 > 17_S_19_10_15_18 > ZINC03862267-787 $$$$ ZINC03862506 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.5156 2.1881 0.8349 C 0 0 0 0 0 0 2.4623 1.7487 -0.0090 O 0 0 0 0 0 0 1.2522 2.4090 0.0593 C 0 0 0 0 0 0 0.9833 3.4647 0.9652 C 0 0 0 0 0 0 -0.2765 4.0921 0.9797 C 0 0 0 0 0 0 -1.3026 3.6786 0.1006 C 0 0 0 0 0 0 -1.0258 2.6380 -0.8174 C 0 0 0 0 0 0 0.2321 2.0059 -0.8314 C 0 0 0 0 0 0 0.5179 0.7300 -1.9620 Cl 0 0 0 0 0 0 -2.5586 4.3647 0.1178 N 0 0 0 0 0 0 -3.7332 3.6699 0.0698 C 0 0 0 0 0 0 -3.8153 2.4370 0.0930 O 0 0 0 0 0 0 -4.9868 4.4989 -0.0108 C 0 0 0 0 0 0 -6.2370 3.8671 -0.2091 C 0 0 0 0 0 0 -7.4138 4.6291 -0.3138 C 0 0 0 0 0 0 -7.3425 6.0293 -0.2277 C 0 0 0 0 0 0 -6.1014 6.6630 -0.0270 C 0 0 0 0 0 0 -4.9044 5.9125 0.1020 C 0 0 0 0 0 0 -3.5522 6.5133 0.3152 C 0 0 0 0 0 0 -2.5104 5.7391 0.2849 N 0 0 0 0 0 0 -3.2661 8.0442 0.6203 C 0 0 0 0 0 0 -4.2417 8.7972 0.8331 O 0 0 0 0 0 0 4.4041 1.5870 0.6425 H 0 0 0 0 0 0 3.7744 3.2300 0.6406 H 0 0 0 0 0 0 3.2587 2.0684 1.8882 H 0 0 0 0 0 0 1.7263 3.8232 1.6597 H 0 0 0 0 0 0 -0.4540 4.9067 1.6694 H 0 0 0 0 0 0 -1.7787 2.3156 -1.5208 H 0 0 0 0 0 0 -6.2918 2.7905 -0.2867 H 0 0 0 0 0 0 -8.3655 4.1419 -0.4665 H 0 0 0 0 0 0 -8.2371 6.6277 -0.3152 H 0 0 0 0 0 0 -6.0968 7.7402 0.0206 H 0 0 0 0 0 0 -2.0637 8.3959 0.6568 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862506 > 78.9631 > 5.92634e-05 > 1 > ZINC03862506-788 $$$$ ZINC03862548 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 8.7695 -4.5881 0.6030 C 0 0 0 0 0 0 7.4295 -4.2973 0.0239 C 0 0 0 0 0 0 7.1460 -4.5133 -1.2646 N 0 0 0 0 0 0 5.8405 -4.1572 -1.5782 N 0 0 0 0 0 0 5.1790 -3.6710 -0.5185 C 0 0 0 0 0 0 6.0984 -3.6641 0.9811 S 0 0 0 0 0 0 3.4992 -3.1517 -0.5541 S 0 0 0 0 0 0 3.6033 -1.3915 -0.3779 C 0 0 0 0 0 0 2.4534 -0.6531 -0.1175 C 0 0 0 0 0 0 2.5361 0.7470 0.0310 C 0 0 0 0 0 0 3.8282 1.3511 -0.0842 C 0 0 0 0 0 0 4.0763 2.7398 0.0806 C 0 0 0 0 0 0 5.3720 3.2730 -0.0482 C 0 0 0 0 0 0 6.4511 2.4259 -0.3398 C 0 0 0 0 0 0 6.2223 1.0480 -0.4907 C 0 0 0 0 0 0 4.9298 0.4963 -0.3632 C 0 0 0 0 0 0 4.8200 -0.8398 -0.5026 N 0 0 0 0 0 0 1.2429 1.4808 0.3048 C 0 0 0 0 0 0 1.1327 2.7025 0.0677 O 0 0 0 0 0 0 9.5456 -4.1258 -0.0067 H 0 0 0 0 0 0 8.8382 -4.1940 1.6167 H 0 0 0 0 0 0 8.9357 -5.6647 0.6295 H 0 0 0 0 0 0 1.4874 -1.1307 -0.0243 H 0 0 0 0 0 0 3.2770 3.4265 0.3110 H 0 0 0 0 0 0 5.5246 4.3359 0.0766 H 0 0 0 0 0 0 7.4471 2.8296 -0.4438 H 0 0 0 0 0 0 7.0431 0.3854 -0.7112 H 0 0 0 0 0 0 0.2783 0.8118 0.7411 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03862548 > -42.349 > 6.74206e-05 > 1 > ZINC03862548-789 $$$$ ZINC03862555 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 4.6989 7.3587 2.7030 C 0 0 0 0 0 0 5.3772 6.6302 3.6979 C 0 0 0 0 0 0 5.0388 5.2841 3.9341 C 0 0 0 0 0 0 4.0258 4.6609 3.1792 C 0 0 0 0 0 0 3.3440 5.3886 2.1738 C 0 0 0 0 0 0 3.6854 6.7402 1.9460 C 0 0 0 0 0 0 2.2350 4.7430 1.3401 C 0 0 0 0 0 0 2.5775 3.6190 0.4326 N 0 0 0 0 0 0 1.5219 2.6728 0.1658 C 0 0 0 0 0 0 0.1693 3.0976 0.1837 C 0 0 0 0 0 0 -0.8930 2.1940 -0.0327 C 0 0 0 0 0 0 -0.6030 0.8341 -0.2670 C 0 0 0 0 0 0 0.7313 0.3892 -0.3009 C 0 0 0 0 0 0 1.7812 1.3034 -0.0972 C 0 0 0 0 0 0 3.4346 0.7374 -0.2129 S 0 0 0 0 0 0 4.1859 2.2267 -0.8962 C 0 0 0 0 0 0 3.8111 3.5040 -0.1395 C 0 0 0 0 0 0 4.6477 4.4090 -0.1487 O 0 0 0 0 0 0 -2.3167 2.6803 -0.0141 C 0 0 0 0 0 0 -2.5284 3.8950 0.1995 O 0 0 0 0 0 0 3.6386 3.0104 3.5142 Cl 0 0 0 0 0 0 4.9567 8.3909 2.5156 H 0 0 0 0 0 0 6.1563 7.1015 4.2784 H 0 0 0 0 0 0 5.5560 4.7224 4.6973 H 0 0 0 0 0 0 3.1755 7.3052 1.1792 H 0 0 0 0 0 0 1.7512 5.5137 0.7394 H 0 0 0 0 0 0 1.4857 4.4103 2.0603 H 0 0 0 0 0 0 -0.0952 4.1309 0.3550 H 0 0 0 0 0 0 -1.4183 0.1432 -0.4293 H 0 0 0 0 0 0 0.9441 -0.6506 -0.4962 H 0 0 0 0 0 0 5.2691 2.1071 -0.8986 H 0 0 0 0 0 0 3.8692 2.3382 -1.9330 H 0 0 0 0 0 0 -3.2349 1.8556 -0.2167 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862555 > 14.5578 > 9.47613e-05 > 1 > ZINC03862555-790 $$$$ ZINC03862557 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.7515 6.9081 3.7267 C 0 0 0 0 0 0 3.7879 6.0441 4.8382 C 0 0 0 0 0 0 3.1530 4.7886 4.7718 C 0 0 0 0 0 0 2.4839 4.3950 3.5975 C 0 0 0 0 0 0 2.4491 5.2556 2.4784 C 0 0 0 0 0 0 3.0821 6.5158 2.5508 C 0 0 0 0 0 0 1.7149 4.8389 1.2044 C 0 0 0 0 0 0 2.1310 3.5941 0.5111 N 0 0 0 0 0 0 1.1069 2.9055 -0.2359 C 0 0 0 0 0 0 0.0341 3.6363 -0.8065 C 0 0 0 0 0 0 -1.0068 2.9944 -1.5111 C 0 0 0 0 0 0 -0.9824 1.5911 -1.6471 C 0 0 0 0 0 0 0.0769 0.8440 -1.1004 C 0 0 0 0 0 0 1.1152 1.4981 -0.4119 C 0 0 0 0 0 0 2.4563 0.5519 0.1995 S 0 0 0 0 0 0 3.7705 1.7680 -0.0105 C 0 0 0 0 0 0 3.4217 3.1528 0.5425 C 0 0 0 0 0 0 4.3687 3.8402 0.9304 O 0 0 0 0 0 0 -2.1268 3.8014 -2.1094 C 0 0 0 0 0 0 -2.1099 5.0442 -1.9628 O 0 0 0 0 0 0 1.8743 3.1867 3.5509 F 0 0 0 0 0 0 4.2387 7.8713 3.7724 H 0 0 0 0 0 0 4.3022 6.3422 5.7396 H 0 0 0 0 0 0 3.1756 4.1204 5.6192 H 0 0 0 0 0 0 3.0620 7.1819 1.7006 H 0 0 0 0 0 0 1.7660 5.6535 0.4814 H 0 0 0 0 0 0 0.6670 4.7541 1.4962 H 0 0 0 0 0 0 -0.0192 4.7125 -0.7297 H 0 0 0 0 0 0 -1.7823 1.1011 -2.1844 H 0 0 0 0 0 0 0.0950 -0.2281 -1.2228 H 0 0 0 0 0 0 4.6745 1.3984 0.4729 H 0 0 0 0 0 0 3.9894 1.8703 -1.0732 H 0 0 0 0 0 0 -3.0302 3.2029 -2.7337 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862557 > 14.327 > 0.000171821 > 1 > ZINC03862557-791 $$$$ ZINC03862561 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.4086 4.3928 3.5719 C 0 0 0 0 0 0 3.1299 4.6324 4.7580 C 0 0 0 0 0 0 3.9678 5.7589 4.8577 C 0 0 0 0 0 0 4.0828 6.6478 3.7725 C 0 0 0 0 0 0 3.3620 6.4105 2.5855 C 0 0 0 0 0 0 2.5261 5.2784 2.4785 C 0 0 0 0 0 0 1.7395 5.0162 1.1958 C 0 0 0 0 0 0 1.9482 3.7053 0.5370 N 0 0 0 0 0 0 0.7868 3.0439 -0.0013 C 0 0 0 0 0 0 -0.2989 3.8077 -0.4970 C 0 0 0 0 0 0 -1.4708 3.1925 -0.9872 C 0 0 0 0 0 0 -1.5620 1.7851 -0.9868 C 0 0 0 0 0 0 -0.4896 1.0046 -0.5176 C 0 0 0 0 0 0 0.6763 1.6307 -0.0400 C 0 0 0 0 0 0 2.0256 0.6397 0.4771 S 0 0 0 0 0 0 3.3744 1.7245 -0.0315 C 0 0 0 0 0 0 3.1989 3.1716 0.4370 C 0 0 0 0 0 0 4.2294 3.8152 0.6456 O 0 0 0 0 0 0 -2.6076 4.0319 -1.5028 C 0 0 0 0 0 0 -2.4871 5.2771 -1.4771 O 0 0 0 0 0 0 4.6610 5.9888 5.9981 F 0 0 0 0 0 0 1.7657 3.5269 3.5006 H 0 0 0 0 0 0 3.0425 3.9536 5.5927 H 0 0 0 0 0 0 4.7273 7.5099 3.8525 H 0 0 0 0 0 0 3.4613 7.0939 1.7547 H 0 0 0 0 0 0 1.9538 5.7970 0.4651 H 0 0 0 0 0 0 0.6940 5.1425 1.4787 H 0 0 0 0 0 0 -0.2615 4.8873 -0.5237 H 0 0 0 0 0 0 -2.4614 1.3168 -1.3615 H 0 0 0 0 0 0 -0.5618 -0.0721 -0.5378 H 0 0 0 0 0 0 4.3141 1.3268 0.3512 H 0 0 0 0 0 0 3.4395 1.7222 -1.1193 H 0 0 0 0 0 0 -3.6289 3.4557 -1.9375 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862561 > 12.9848 > 0.000149456 > 1 > ZINC03862561-792 $$$$ ZINC03862582 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 1.4083 -0.7854 -0.1513 C 0 0 0 0 0 0 0.0460 -0.4772 0.0275 C 0 0 0 0 0 0 -0.3368 0.8237 0.4036 C 0 0 0 0 0 0 0.6433 1.8143 0.6021 C 0 0 0 0 0 0 2.0067 1.5076 0.4235 C 0 0 0 0 0 0 2.3969 0.2020 0.0397 C 0 0 0 0 0 0 3.7406 -0.2022 -0.1559 N 0 0 0 0 0 0 4.8769 0.5062 -0.2364 C 0 0 0 0 0 0 4.9588 1.7277 -0.0826 O 0 0 0 0 0 0 6.1300 -0.3455 -0.4941 C 0 0 2 0 0 0 6.1601 -1.0475 0.3421 H 0 0 0 0 0 0 7.4902 0.4290 -0.4700 C 0 0 2 0 0 0 7.5855 1.0953 0.3877 H 0 0 0 0 0 0 7.6128 1.1902 -1.7889 C 0 0 0 0 0 0 7.5652 0.4216 -2.8908 C 0 0 0 0 0 0 7.3706 -1.0694 -2.6257 C 0 0 2 0 0 0 7.3672 -1.6505 -3.5486 H 0 0 0 0 0 0 6.0138 -1.1534 -1.8505 C 0 0 1 0 0 0 5.2563 -0.6962 -2.4892 H 0 0 0 0 0 0 5.4882 -2.5792 -1.6081 C 0 0 0 0 0 0 6.0305 -3.5322 -2.2040 O 0 0 0 0 0 0 8.4879 -1.5456 -1.6778 C 0 0 2 0 0 0 8.5015 -2.6211 -1.5066 H 0 0 0 0 0 0 8.5696 -0.6668 -0.4331 C 0 0 1 0 0 0 8.6352 -1.1983 0.5145 H 0 0 0 0 0 0 9.7631 -0.7856 -1.3627 C 0 0 0 0 0 0 -2.0054 1.2044 0.6243 Cl 0 0 0 0 0 0 1.7012 -1.7869 -0.4406 H 0 0 0 0 0 0 -0.7016 -1.2408 -0.1246 H 0 0 0 0 0 0 0.3513 2.8117 0.8931 H 0 0 0 0 0 0 2.7359 2.2853 0.5889 H 0 0 0 0 0 0 3.8988 -1.2055 -0.3577 H 0 0 0 0 0 0 7.7142 2.2645 -1.8001 H 0 0 0 0 0 0 7.6239 0.8009 -3.8994 H 0 0 0 0 0 0 10.6067 -1.3736 -1.0088 H 0 0 0 0 0 0 10.0379 0.0644 -1.9825 H 0 0 0 0 0 0 4.4986 -2.6739 -0.8437 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 35 1 0 0 0 26 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC03862582 > 10_R_8_18_12_11 > 12_R_10_24_14_13 > 16_S_18_22_15_17 > 18_R_20_10_16_19 > 22_S_16_24_26_23 > 24_R_12_22_26_25 > 15.7345 > 0.000110452 > 1 > 10_R_8_18_12_11 > 12_R_10_24_14_13 > 16_S_18_22_15_17 > 18_R_20_10_16_19 > 22_S_16_24_26_23 > 24_R_12_22_26_25 > 10_R_8_18_12_11 > 12_R_10_24_14_13 > 16_S_18_22_15_17 > 18_R_20_10_16_19 > 22_S_16_24_26_23 > 24_R_12_22_26_25 > ZINC03862582-793 $$$$ ZINC03862599 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.4575 -0.2500 0.3904 C 0 0 0 0 0 0 -0.3115 0.4927 1.3251 O 0 0 0 0 0 0 -1.6796 0.3035 1.3544 C 0 0 0 0 0 0 -2.3489 -0.6360 0.5356 C 0 0 0 0 0 0 -3.7435 -0.7868 0.6114 C 0 0 0 0 0 0 -4.5139 -0.0039 1.4956 C 0 0 0 0 0 0 -3.8568 0.9419 2.3260 C 0 0 0 0 0 0 -2.4431 1.0893 2.2517 C 0 0 0 0 0 0 -1.7950 2.0331 3.0814 C 0 0 0 0 0 0 -2.5316 2.8297 3.9763 C 0 0 0 0 0 0 -3.9279 2.6917 4.0486 C 0 0 0 0 0 0 -4.5855 1.7559 3.2289 C 0 0 0 0 0 0 -5.9759 -0.2024 1.5648 C 0 0 0 0 0 0 -6.8712 -0.2447 0.5542 C 0 0 0 0 0 0 -6.6663 -0.0100 -0.8622 C 0 0 0 0 0 0 -5.6500 0.2606 -1.4957 O 0 0 0 0 0 0 -7.8878 -0.1517 -1.3820 N 0 0 0 0 0 0 -8.8533 -0.4406 -0.4863 C 0 0 0 0 0 0 -10.4638 -0.6805 -0.7748 S 0 0 0 0 0 0 -8.2197 -0.4906 0.6971 N 0 0 0 0 0 0 0.3926 -1.3217 0.5829 H 0 0 0 0 0 0 1.5052 0.0368 0.4794 H 0 0 0 0 0 0 0.1465 -0.0452 -0.6349 H 0 0 0 0 0 0 -1.8154 -1.2602 -0.1638 H 0 0 0 0 0 0 -4.2198 -1.5194 -0.0233 H 0 0 0 0 0 0 -0.7226 2.1546 3.0354 H 0 0 0 0 0 0 -2.0235 3.5480 4.6034 H 0 0 0 0 0 0 -4.4960 3.3064 4.7318 H 0 0 0 0 0 0 -5.6593 1.6842 3.3064 H 0 0 0 0 0 0 -6.3450 -0.4056 2.5590 H 0 0 0 0 0 0 -8.0864 -0.0472 -2.3632 H 0 0 0 0 0 0 -8.6794 -0.6874 1.5734 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 M END > ZINC03862599 > 15.0406 > 0.000120791 > 1 > ZINC03862599-794 $$$$ ZINC03862610 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.4467 2.4909 -1.1429 C 0 0 0 0 0 0 3.5768 3.6027 -0.2893 C 0 0 0 0 0 0 2.5992 3.8475 0.6943 C 0 0 0 0 0 0 1.4921 2.9870 0.8289 C 0 0 0 0 0 0 1.3580 1.8688 -0.0229 C 0 0 0 0 0 0 2.3402 1.6292 -1.0128 C 0 0 0 0 0 0 0.2158 1.0415 0.1032 N 0 0 0 0 0 0 0.1592 -0.2956 0.0187 C 0 0 0 0 0 0 1.1316 -1.0155 -0.2263 O 0 0 0 0 0 0 -1.2390 -0.8923 0.2045 C 0 0 1 0 0 0 -1.8129 -0.5687 -0.6672 H 0 0 0 0 0 0 -1.3753 -2.4383 0.3002 C 0 0 2 0 0 0 -1.1804 -2.9908 -0.6187 H 0 0 0 0 0 0 -2.8236 -2.5095 0.8089 C 0 0 0 0 0 0 -2.5153 -1.7326 2.0969 C 0 0 2 0 0 0 -3.3472 -1.6327 2.7954 H 0 0 0 0 0 0 -1.9282 -0.4099 1.5256 C 0 0 2 0 0 0 -1.2184 0.0128 2.2386 H 0 0 0 0 0 0 -2.9352 0.7002 1.2087 C 0 0 0 0 0 0 -2.4584 1.6749 0.5820 O 0 0 0 0 0 0 -1.3366 -2.5435 2.5977 C 0 0 0 0 0 0 -0.6483 -2.9510 1.5289 C 0 0 0 0 0 0 0.1422 3.3608 2.2850 Br 0 0 0 0 0 0 4.1909 2.2963 -1.9011 H 0 0 0 0 0 0 4.4235 4.2659 -0.3871 H 0 0 0 0 0 0 2.6919 4.6951 1.3560 H 0 0 0 0 0 0 2.2436 0.7841 -1.6791 H 0 0 0 0 0 0 -0.6771 1.4831 0.3699 H 0 0 0 0 0 0 -3.5520 -2.0107 0.1655 H 0 0 0 0 0 0 -3.1651 -3.5286 0.9983 H 0 0 0 0 0 0 -1.0901 -2.6850 3.6390 H 0 0 0 0 0 0 0.2825 -3.4975 1.5055 H 0 0 0 0 0 0 -4.1210 0.5697 1.5769 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03862610 > 10_S_8_17_12_11 > 12_R_10_22_14_13 > 15_S_17_21_14_16 > 17_S_19_10_15_18 > 30.8634 > 9.2204e-05 > 1 > 10_S_8_17_12_11 > 12_R_10_22_14_13 > 15_S_17_21_14_16 > 17_S_19_10_15_18 > 10_S_8_17_12_11 > 12_R_10_22_14_13 > 15_S_17_21_14_16 > 17_S_19_10_15_18 > ZINC03862610-795 $$$$ ZINC03862704 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.4883 -3.5155 -1.0306 C 0 0 0 0 0 0 -3.0327 -2.1955 -1.4540 C 0 0 0 0 0 0 -4.0218 -1.8095 -2.3135 C 0 0 0 0 0 0 -4.0390 -0.3874 -2.2854 C 0 0 0 0 0 0 -3.0575 -0.0042 -1.4146 C 0 0 0 0 0 0 -2.4476 -1.1038 -0.8921 O 0 0 0 0 0 0 -2.6056 1.2811 -0.9820 C 0 0 0 0 0 0 -1.3818 1.7682 -0.6564 C 0 0 0 0 0 0 -1.2852 3.1170 -0.0886 C 0 0 0 0 0 0 -2.2342 3.8899 0.0415 O 0 0 0 0 0 0 -0.0815 3.5053 0.3393 N 0 0 0 0 0 0 1.0561 2.8055 0.2859 C 0 0 0 0 0 0 2.0756 3.2943 0.7688 O 0 0 0 0 0 0 1.0176 1.5864 -0.3160 N 0 0 0 0 0 0 -0.1123 1.0360 -0.8525 C 0 0 0 0 0 0 -0.0349 -0.0111 -1.5017 O 0 0 0 0 0 0 2.2394 0.8502 -0.4032 C 0 0 0 0 0 0 2.4761 -0.2381 0.4686 C 0 0 0 0 0 0 3.6793 -0.9649 0.3806 C 0 0 0 0 0 0 4.6498 -0.6107 -0.5749 C 0 0 0 0 0 0 4.4194 0.4706 -1.4455 C 0 0 0 0 0 0 3.2176 1.2006 -1.3630 C 0 0 0 0 0 0 5.8050 -1.3105 -0.6567 F 0 0 0 0 0 0 -2.7258 -3.7135 0.0144 H 0 0 0 0 0 0 -2.9051 -4.3221 -1.6335 H 0 0 0 0 0 0 -1.4038 -3.5361 -1.1415 H 0 0 0 0 0 0 -4.6508 -2.4679 -2.8947 H 0 0 0 0 0 0 -4.6866 0.2746 -2.8413 H 0 0 0 0 0 0 -3.4437 1.9392 -0.8010 H 0 0 0 0 0 0 -0.0249 4.4178 0.7624 H 0 0 0 0 0 0 1.7368 -0.5234 1.2027 H 0 0 0 0 0 0 3.8615 -1.7973 1.0436 H 0 0 0 0 0 0 5.1682 0.7368 -2.1763 H 0 0 0 0 0 0 3.0531 2.0285 -2.0369 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC03862704 > -22.6605 > 0.000143157 > 1 > ZINC03862704-796 $$$$ ZINC03862743 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 5.7036 3.7947 0.7265 C 0 0 0 0 0 0 4.3630 4.3962 0.3485 C 0 0 0 0 0 0 4.2293 5.7787 -0.0242 C 0 0 0 0 0 0 2.9319 6.2111 -0.2815 C 0 0 0 0 0 0 1.8881 5.3320 -0.2432 N 0 0 0 0 0 0 2.0884 3.9783 0.1032 C 0 0 0 0 0 0 3.3323 3.5656 0.4011 N 0 0 0 0 0 0 0.8324 3.4244 0.0402 C 0 0 0 0 0 0 -0.0349 4.4637 -0.3435 C 0 0 0 0 0 0 0.5663 5.6210 -0.5195 N 0 0 0 0 0 0 0.4600 2.0218 0.3197 C 0 0 0 0 0 0 1.3114 1.1792 0.6683 O 0 0 0 0 0 0 2.6030 7.6635 -0.6110 C 0 0 0 0 0 0 5.4470 6.7116 -0.1066 C 0 0 0 0 0 0 5.6523 7.4270 -1.4442 C 0 0 0 0 0 0 5.6268 8.8421 -1.4891 C 0 0 0 0 0 0 5.8023 9.5253 -2.7069 C 0 0 0 0 0 0 6.0197 8.8069 -3.8959 C 0 0 0 0 0 0 6.0755 7.4020 -3.8588 C 0 0 0 0 0 0 5.9029 6.7109 -2.6433 C 0 0 0 0 0 0 6.0376 4.9899 -2.6703 Cl 0 0 0 0 0 0 5.4317 9.5649 -0.3601 F 0 0 0 0 0 0 6.3936 3.8179 -0.1150 H 0 0 0 0 0 0 6.1418 4.3327 1.5661 H 0 0 0 0 0 0 5.5883 2.7519 1.0271 H 0 0 0 0 0 0 -1.1016 4.3644 -0.4867 H 0 0 0 0 0 0 2.7583 7.8509 -1.6728 H 0 0 0 0 0 0 1.5708 7.9205 -0.3739 H 0 0 0 0 0 0 3.2218 8.3454 -0.0319 H 0 0 0 0 0 0 5.3576 7.4366 0.7023 H 0 0 0 0 0 0 6.3725 6.1787 0.1010 H 0 0 0 0 0 0 5.7686 10.6047 -2.7222 H 0 0 0 0 0 0 6.1517 9.3304 -4.8314 H 0 0 0 0 0 0 6.2562 6.8444 -4.7665 H 0 0 0 0 0 0 -0.7473 1.7193 0.1948 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 M CHG 1 35 -1 M END > ZINC03862743 > 3.34224 > 0.000109709 > 1 > ZINC03862743-797 $$$$ ZINC03862801 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -2.4167 -2.9915 -0.3986 C 0 0 0 0 0 0 -1.1933 -2.1159 -0.2046 C 0 0 0 0 0 0 -1.2469 -0.7401 -0.1934 C 0 0 0 0 0 0 -0.0367 -0.0210 -0.0084 C 0 0 0 0 0 0 1.1474 -0.6052 0.1521 N 0 0 0 0 0 0 1.1854 -1.9494 0.1406 C 0 0 0 0 0 0 0.0175 -2.7156 -0.0371 N 0 0 0 0 0 0 0.2752 -4.0545 -0.0188 N 0 0 0 0 0 0 1.5832 -4.1334 0.1667 C 0 0 0 0 0 0 2.1890 -2.8517 0.2712 C 0 0 0 0 0 0 2.3986 -5.3922 0.2644 C 0 0 0 0 0 0 3.6353 -5.2811 0.4402 O 0 0 0 0 0 0 -0.0213 1.4587 0.0194 C 0 0 0 0 0 0 -1.0999 2.1851 0.5764 C 0 0 0 0 0 0 -1.0959 3.5945 0.5946 C 0 0 0 0 0 0 -0.0079 4.3024 0.0526 C 0 0 0 0 0 0 1.0747 3.5984 -0.5043 C 0 0 0 0 0 0 1.0647 2.1893 -0.5190 C 0 0 0 0 0 0 -0.0029 6.0272 0.0721 Cl 0 0 0 0 0 0 -2.5437 -3.6484 0.4626 H 0 0 0 0 0 0 -3.3223 -2.3994 -0.5217 H 0 0 0 0 0 0 -2.2878 -3.6192 -1.2811 H 0 0 0 0 0 0 -2.1890 -0.2256 -0.3387 H 0 0 0 0 0 0 3.2464 -2.7191 0.4242 H 0 0 0 0 0 0 -1.9351 1.6550 1.0090 H 0 0 0 0 0 0 -1.9253 4.1332 1.0281 H 0 0 0 0 0 0 1.9144 4.1364 -0.9186 H 0 0 0 0 0 0 1.9017 1.6551 -0.9466 H 0 0 0 0 0 0 1.8464 -6.5112 0.1708 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC03862801 > -8.38202 > 9.23528e-05 > 1 > ZINC03862801-798 $$$$ ZINC03862824 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 6.6466 -1.2934 1.7610 C 0 0 0 0 0 0 6.7793 -1.0850 0.3749 C 0 0 0 0 0 0 5.8034 -0.3477 -0.3235 C 0 0 0 0 0 0 4.6841 0.1785 0.3601 C 0 0 0 0 0 0 4.5665 -0.0195 1.7518 C 0 0 0 0 0 0 5.5421 -0.7573 2.4499 C 0 0 0 0 0 0 3.6135 0.9719 -0.3752 C 0 0 0 0 0 0 3.3079 0.4883 -1.7220 N 0 0 0 0 0 0 3.7437 1.3208 -2.8445 C 0 0 0 0 0 0 3.7776 0.3949 -4.0696 C 0 0 0 0 0 0 3.2464 -0.8850 -3.4887 C 0 0 0 0 0 0 2.9731 -0.7619 -2.1234 C 0 0 0 0 0 0 2.4489 -1.8823 -1.4102 C 0 0 0 0 0 0 2.2468 -3.0837 -2.1513 C 0 0 0 0 0 0 3.0318 -2.0904 -4.1743 C 0 0 0 0 0 0 1.5979 -4.5236 -1.4486 Cl 0 0 0 0 0 0 1.9925 -1.7877 0.0208 C 0 0 0 0 0 0 1.1001 -1.0139 0.3382 O 0 0 0 0 0 0 2.5767 -2.5653 0.9320 N 0 0 0 0 0 0 7.4021 -1.8475 2.3005 H 0 0 0 0 0 0 7.6411 -1.4775 -0.1465 H 0 0 0 0 0 0 5.9277 -0.1764 -1.3823 H 0 0 0 0 0 0 3.7252 0.3936 2.2912 H 0 0 0 0 0 0 5.4504 -0.9014 3.5175 H 0 0 0 0 0 0 2.6966 0.9933 0.2154 H 0 0 0 0 0 0 3.9472 2.0098 -0.4239 H 0 0 0 0 0 0 3.0343 2.1376 -2.9907 H 0 0 0 0 0 0 4.7246 1.7619 -2.6559 H 0 0 0 0 0 0 3.1430 0.7647 -4.8765 H 0 0 0 0 0 0 4.7933 0.2604 -4.4444 H 0 0 0 0 0 0 3.2242 -2.2439 -5.2286 H 0 0 0 0 0 0 3.3693 -3.1553 0.7353 H 0 0 0 0 0 0 2.2496 -2.4720 1.8840 H 0 0 0 0 0 0 2.5473 -3.1377 -3.4720 N 0 3 0 0 0 0 2.3740 -4.0231 -3.9545 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 16 1 0 0 0 14 34 2 0 0 0 15 31 1 0 0 0 15 34 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 34 35 1 0 0 0 M CHG 1 34 1 M END > ZINC03862824 > 42.024 > 0.000162626 > 1 > ZINC03862824-799 $$$$ ZINC03862828 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 4.1416 -2.7261 1.6802 C 0 0 0 0 0 0 3.3662 -3.4351 0.5595 C 0 0 0 0 0 0 1.9304 -3.4882 0.8182 N 0 0 0 0 0 0 1.0317 -2.4839 0.7886 C 0 0 0 0 0 0 -0.2082 -2.8673 1.1167 N 0 0 0 0 0 0 -0.1426 -4.2346 1.2650 N 0 0 0 0 0 0 1.1295 -4.5555 1.0110 C 0 0 0 0 0 0 1.6978 -6.2197 0.9568 S 0 0 0 0 0 0 1.4753 -6.4528 -0.8388 C 0 0 0 0 0 0 2.1976 -5.4765 -1.7656 C 0 0 0 0 0 0 1.5889 -4.4346 -2.0935 O 0 0 0 0 0 0 1.3476 -1.1218 0.3905 C 0 0 0 0 0 0 1.5688 -0.8594 -0.9777 C 0 0 0 0 0 0 1.8730 0.4453 -1.4113 C 0 0 0 0 0 0 1.9550 1.4940 -0.4747 C 0 0 0 0 0 0 1.7371 1.2334 0.8930 C 0 0 0 0 0 0 1.4348 -0.0718 1.3308 C 0 0 0 0 0 0 1.1752 -0.4007 3.3098 Br 0 0 0 0 0 0 3.8405 -1.6845 1.7839 H 0 0 0 0 0 0 3.9822 -3.2213 2.6383 H 0 0 0 0 0 0 5.2113 -2.7416 1.4714 H 0 0 0 0 0 0 3.7531 -4.4464 0.4374 H 0 0 0 0 0 0 3.5250 -2.9425 -0.4006 H 0 0 0 0 0 0 1.7928 -7.4617 -1.0973 H 0 0 0 0 0 0 0.4097 -6.3958 -1.0596 H 0 0 0 0 0 0 1.5060 -1.6757 -1.6891 H 0 0 0 0 0 0 2.0426 0.6326 -2.4621 H 0 0 0 0 0 0 2.1885 2.4953 -0.8052 H 0 0 0 0 0 0 1.8059 2.0331 1.6148 H 0 0 0 0 0 0 3.3833 -5.7386 -2.0561 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 M CHG 1 30 -1 M END > ZINC03862828 > -4.52085 > 0.00014289 > 1 > ZINC03862828-800 $$$$ ZINC03862924 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.2802 -0.6535 -0.7447 C 0 0 0 0 0 0 0.1395 -0.1297 -0.8842 C 0 0 0 0 0 0 1.1378 -0.4682 -0.0415 C 0 0 0 0 0 0 2.4870 -0.0053 0.0216 C 0 0 0 0 0 0 3.6880 -0.6477 0.1412 C 0 0 0 0 0 0 4.6827 0.3703 0.1559 C 0 0 0 0 0 0 4.0196 1.5629 0.0771 C 0 0 0 0 0 0 2.6791 1.3413 -0.0326 O 0 0 0 0 0 0 4.4755 2.9438 0.1162 C 0 0 0 0 0 0 5.7484 3.3096 -0.3604 C 0 0 0 0 0 0 6.1690 4.6495 -0.2836 C 0 0 0 0 0 0 5.3448 5.6498 0.2748 C 0 0 0 0 0 0 4.0500 5.3044 0.7640 C 0 0 0 0 0 0 3.6440 3.9496 0.6612 C 0 0 0 0 0 0 3.0862 6.2893 1.4003 C 0 0 0 0 0 0 3.2860 7.5216 1.3384 O 0 0 0 0 0 0 6.0328 7.2408 0.3314 Cl 0 0 0 0 0 0 0.3502 0.7433 -2.0166 N 0 3 0 0 0 0 1.3995 0.6502 -2.6465 O 0 0 0 0 0 0 -0.5661 1.4854 -2.3541 O 0 5 0 0 0 0 -1.6694 -0.9527 -1.7183 H 0 0 0 0 0 0 -1.3261 -1.5133 -0.0774 H 0 0 0 0 0 0 -1.9244 0.1308 -0.3463 H 0 0 0 0 0 0 0.8864 -1.1609 0.7459 H 0 0 0 0 0 0 3.8358 -1.7151 0.2056 H 0 0 0 0 0 0 5.7518 0.2595 0.2470 H 0 0 0 0 0 0 6.4088 2.5708 -0.7886 H 0 0 0 0 0 0 7.1463 4.9239 -0.6494 H 0 0 0 0 0 0 2.6634 3.6861 1.0339 H 0 0 0 0 0 0 2.0741 5.8323 1.9844 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 3 18 1 20 -1 30 -1 M END > ZINC03862924 > 41.8326 > 0.000113278 > 1 > ZINC03862924-801 $$$$ ZINC03862931 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 7.9996 3.1390 -0.3425 C 0 0 0 0 0 0 7.3904 1.7858 -0.1253 C 0 0 0 0 0 0 8.1517 0.5771 -0.1476 C 0 0 0 0 0 0 7.3960 -0.5439 0.0642 C 0 0 0 0 0 0 5.7203 -0.1478 0.2950 S 0 0 0 0 0 0 6.0530 1.5602 0.1149 C 0 0 0 0 0 0 5.0250 2.5641 0.1872 C 0 0 0 0 0 0 3.6735 2.5135 0.1533 C 0 0 0 0 0 0 2.8345 3.7148 0.2772 C 0 0 0 0 0 0 3.2944 4.8462 0.4307 O 0 0 0 0 0 0 1.4718 3.4726 0.2069 N 0 0 0 0 0 0 1.2642 2.2200 0.0400 C 0 0 0 0 0 0 2.6372 1.1070 -0.0635 S 0 0 0 0 0 0 0.0420 1.5811 -0.0774 N 0 0 0 0 0 0 -1.2791 2.0040 -0.0617 C 0 0 0 0 0 0 -1.7098 3.2580 0.0853 N 0 0 0 0 0 0 -3.1017 3.3550 0.0577 C 0 0 0 0 0 0 -3.7270 2.1457 -0.1141 C 0 0 0 0 0 0 -2.5825 0.8380 -0.2475 S 0 0 0 0 0 0 7.9234 3.7532 0.5550 H 0 0 0 0 0 0 9.0561 3.0678 -0.6013 H 0 0 0 0 0 0 7.5010 3.6705 -1.1535 H 0 0 0 0 0 0 9.2186 0.5719 -0.3194 H 0 0 0 0 0 0 7.7162 -1.5750 0.0962 H 0 0 0 0 0 0 5.4356 3.5530 0.3310 H 0 0 0 0 0 0 0.0746 0.5838 -0.2039 H 0 0 0 0 0 0 -3.5614 4.3271 0.1682 H 0 0 0 0 0 0 -4.7867 1.9488 -0.1695 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 M END > ZINC03862931 > -13.1274 > 9.53788e-05 > 1 > ZINC03862931-802 $$$$ ZINC03862934 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 2.3747 4.4715 0.3782 C 0 0 0 0 0 0 1.1532 3.5894 0.1997 C 0 0 0 0 0 0 1.2148 2.2149 0.1889 C 0 0 0 0 0 0 0.0098 1.4842 0.0189 C 0 0 0 0 0 0 -1.1777 2.0618 -0.1265 N 0 0 0 0 0 0 -1.2267 3.4086 -0.1146 C 0 0 0 0 0 0 -0.0630 4.1808 0.0472 N 0 0 0 0 0 0 -0.3222 5.5195 0.0324 N 0 0 0 0 0 0 -1.6357 5.6174 -0.1343 C 0 0 0 0 0 0 -2.2299 4.3174 -0.2292 C 0 0 0 0 0 0 -4.1798 3.8197 -0.4828 Br 0 0 0 0 0 0 -2.3502 6.9423 -0.2053 C 0 0 0 0 0 0 -3.5903 6.9846 -0.3597 O 0 0 0 0 0 0 0.0058 0.0040 -0.0074 C 0 0 0 0 0 0 1.0945 -0.7156 -0.5536 C 0 0 0 0 0 0 1.1025 -2.1248 -0.5694 C 0 0 0 0 0 0 0.0154 -2.8405 -0.0355 C 0 0 0 0 0 0 -1.0780 -2.1433 0.5098 C 0 0 0 0 0 0 -1.0791 -0.7345 0.5220 C 0 0 0 0 0 0 2.4889 5.1291 -0.4844 H 0 0 0 0 0 0 2.2553 5.0987 1.2625 H 0 0 0 0 0 0 3.2847 3.8838 0.4897 H 0 0 0 0 0 0 2.1619 1.7058 0.3239 H 0 0 0 0 0 0 1.9294 -0.1809 -0.9809 H 0 0 0 0 0 0 1.9410 -2.6552 -0.9966 H 0 0 0 0 0 0 0.0164 -3.9208 -0.0488 H 0 0 0 0 0 0 -1.9200 -2.6841 0.9168 H 0 0 0 0 0 0 -1.9254 -0.2071 0.9400 H 0 0 0 0 0 0 -1.6867 8.0016 -0.1072 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC03862934 > 29.5235 > 0.000143743 > 1 > ZINC03862934-803 $$$$ ZINC03862954 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 11.5262 4.5702 1.6130 C 0 0 0 0 0 0 10.1413 4.1030 1.2148 C 0 0 0 0 0 0 9.7090 4.2474 -0.1251 C 0 0 0 0 0 0 8.4220 3.8145 -0.5060 C 0 0 0 0 0 0 7.5957 3.2430 0.4744 C 0 0 0 0 0 0 7.9959 3.0829 1.8189 C 0 0 0 0 0 0 9.2879 3.5204 2.1822 C 0 0 0 0 0 0 6.9777 2.4929 2.5373 N 0 0 0 0 0 0 6.0159 2.3316 1.6170 C 0 0 0 0 0 0 6.3144 2.7486 0.3462 O 0 0 0 0 0 0 4.4355 1.6146 1.9028 S 0 0 0 0 0 0 3.6939 1.8557 0.2583 C 0 0 0 0 0 0 2.2786 1.3895 0.2326 C 0 0 0 0 0 0 1.2791 2.1559 -0.2043 N 0 0 0 0 0 0 0.0368 1.4991 -0.1814 C 0 0 0 0 0 0 0.1315 0.2133 0.2893 C 0 0 0 0 0 0 1.7623 -0.2274 0.7083 S 0 0 0 0 0 0 -1.2654 2.0982 -0.6231 C 0 0 0 0 0 0 -2.2990 1.3923 -0.5488 O 0 0 0 0 0 0 12.2534 3.7740 1.4515 H 0 0 0 0 0 0 11.8289 5.4365 1.0239 H 0 0 0 0 0 0 11.5566 4.8551 2.6651 H 0 0 0 0 0 0 10.3627 4.6916 -0.8640 H 0 0 0 0 0 0 8.0691 3.9170 -1.5211 H 0 0 0 0 0 0 9.6027 3.4012 3.2074 H 0 0 0 0 0 0 4.2575 1.3037 -0.4932 H 0 0 0 0 0 0 3.7232 2.9129 -0.0084 H 0 0 0 0 0 0 -0.7034 -0.4629 0.3884 H 0 0 0 0 0 0 -1.3032 3.2707 -1.0593 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03862954 > 7.97804 > 8.27341e-05 > 1 > ZINC03862954-804 $$$$ ZINC03863025 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -9.4614 -1.4233 0.1519 C 0 0 0 0 0 0 -8.2857 -1.6436 1.0974 C 0 0 0 0 0 0 -8.5180 -1.9748 2.2604 O 0 0 0 0 0 0 -6.9125 -1.4416 0.5557 C 0 0 0 0 0 0 -5.7999 -1.5544 1.4223 C 0 0 0 0 0 0 -4.4908 -1.3554 0.9386 C 0 0 0 0 0 0 -4.2827 -1.0462 -0.4185 C 0 0 0 0 0 0 -5.3795 -0.9495 -1.2927 C 0 0 0 0 0 0 -6.6881 -1.1403 -0.8099 C 0 0 0 0 0 0 -2.6500 -0.7805 -1.0214 S 0 0 0 0 0 0 -2.4811 0.9623 -0.7296 C 0 0 0 0 0 0 -1.7991 1.3171 0.4540 C 0 0 0 0 0 0 -1.6424 2.6637 0.8247 C 0 0 0 0 0 0 -2.1765 3.6748 0.0105 C 0 0 0 0 0 0 -2.8549 3.3350 -1.1715 C 0 0 0 0 0 0 -3.0134 1.9873 -1.5743 C 0 0 0 0 0 0 -3.7531 1.7467 -2.8693 C 0 0 0 0 0 0 -3.5370 0.7232 -3.5519 O 0 0 0 0 0 0 -1.9936 5.3292 0.4673 Cl 0 0 0 0 0 0 -9.4285 -2.1422 -0.6660 H 0 0 0 0 0 0 -10.4027 -1.5486 0.6859 H 0 0 0 0 0 0 -9.4300 -0.4148 -0.2602 H 0 0 0 0 0 0 -5.9478 -1.7856 2.4675 H 0 0 0 0 0 0 -3.6457 -1.4324 1.6057 H 0 0 0 0 0 0 -5.2134 -0.7096 -2.3349 H 0 0 0 0 0 0 -7.5009 -1.0402 -1.5129 H 0 0 0 0 0 0 -1.3989 0.5400 1.0867 H 0 0 0 0 0 0 -1.1204 2.9207 1.7331 H 0 0 0 0 0 0 -3.2616 4.1187 -1.7946 H 0 0 0 0 0 0 -4.5652 2.6220 -3.2476 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03863025 > 14.8487 > 0.000117799 > 1 > ZINC03863025-805 $$$$ ZINC03863030 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 2.3736 -3.2330 -3.6523 C 0 0 0 0 0 0 2.3560 -2.5764 -2.2704 C 0 0 0 0 0 0 3.3906 -2.0233 -1.8847 O 0 0 0 0 0 0 1.2065 -2.6040 -1.5510 N 0 0 0 0 0 0 1.1658 -2.1261 -0.1647 C 0 0 0 0 0 0 1.2336 -0.6100 -0.0237 C 0 0 0 0 0 0 0.0764 0.1663 -0.2428 C 0 0 0 0 0 0 0.1306 1.5684 -0.1192 C 0 0 0 0 0 0 1.3422 2.1986 0.2228 C 0 0 0 0 0 0 2.4995 1.4277 0.4417 C 0 0 0 0 0 0 2.4452 0.0255 0.3200 C 0 0 0 0 0 0 1.4190 4.2096 0.3972 Br 0 0 0 0 0 0 -0.0274 -3.0331 -2.1225 C 0 0 0 0 0 0 -0.7274 -2.0925 -2.9153 C 0 0 0 0 0 0 -1.9662 -2.4174 -3.4947 C 0 0 0 0 0 0 -2.5218 -3.6894 -3.2801 C 0 0 0 0 0 0 -1.8360 -4.6291 -2.4877 C 0 0 0 0 0 0 -0.5859 -4.3291 -1.8951 C 0 0 0 0 0 0 0.0871 -5.4034 -1.0639 C 0 0 0 0 0 0 1.2301 -5.2088 -0.5960 O 0 0 0 0 0 0 1.7330 -2.6921 -4.3471 H 0 0 0 0 0 0 3.3860 -3.2479 -4.0538 H 0 0 0 0 0 0 2.0255 -4.2642 -3.5782 H 0 0 0 0 0 0 1.9858 -2.5902 0.3866 H 0 0 0 0 0 0 0.2598 -2.4908 0.3213 H 0 0 0 0 0 0 -0.8533 -0.3185 -0.5056 H 0 0 0 0 0 0 -0.7555 2.1615 -0.2867 H 0 0 0 0 0 0 3.4299 1.9116 0.6975 H 0 0 0 0 0 0 3.3373 -0.5661 0.4728 H 0 0 0 0 0 0 -0.3084 -1.1096 -3.0752 H 0 0 0 0 0 0 -2.4897 -1.6918 -4.0986 H 0 0 0 0 0 0 -3.4732 -3.9515 -3.7178 H 0 0 0 0 0 0 -2.2699 -5.6062 -2.3265 H 0 0 0 0 0 0 -0.5260 -6.4764 -0.8695 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03863030 > 20.795 > 6.97556e-05 > 1 > ZINC03863030-806 $$$$ ZINC03863073 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.7402 5.8663 -0.7645 C 0 0 0 0 0 0 -0.4293 4.4945 -0.7395 C 0 0 0 0 0 0 -1.1105 3.6194 0.1394 C 0 0 0 0 0 0 -2.1218 4.1308 0.9882 C 0 0 0 0 0 0 -2.4305 5.5113 0.9593 C 0 0 0 0 0 0 -1.7402 6.3729 0.0850 C 0 0 0 0 0 0 -3.6478 6.1810 1.9892 Cl 0 0 0 0 0 0 -2.9601 3.0856 2.0838 Cl 0 0 0 0 0 0 -0.8303 2.2287 0.1488 N 0 0 0 0 0 0 0.3662 1.6294 0.0559 C 0 0 0 0 0 0 1.4324 2.2322 -0.0971 O 0 0 0 0 0 0 0.3218 0.0996 0.1066 C 0 0 1 0 0 0 -0.1963 -0.2082 -0.8049 H 0 0 0 0 0 0 1.6663 -0.6796 0.1587 C 0 0 2 0 0 0 2.2667 -0.6541 -0.7505 H 0 0 0 0 0 0 1.1133 -2.0631 0.5356 C 0 0 0 0 0 0 0.5136 -1.5732 1.8615 C 0 0 2 0 0 0 0.0603 -2.3447 2.4853 H 0 0 0 0 0 0 -0.4286 -0.4360 1.3722 C 0 0 2 0 0 0 -0.5247 0.3201 2.1531 H 0 0 0 0 0 0 -1.8543 -0.8478 0.9924 C 0 0 0 0 0 0 -2.5256 0.0507 0.4332 O 0 0 0 0 0 0 1.7352 -0.8939 2.4479 C 0 0 0 0 0 0 2.4138 -0.3477 1.4362 C 0 0 0 0 0 0 -0.2116 6.5251 -1.4375 H 0 0 0 0 0 0 0.3338 4.1133 -1.4032 H 0 0 0 0 0 0 -1.9819 7.4250 0.0693 H 0 0 0 0 0 0 -1.6085 1.5773 0.3377 H 0 0 0 0 0 0 0.3668 -2.4547 -0.1593 H 0 0 0 0 0 0 1.8910 -2.8162 0.6732 H 0 0 0 0 0 0 1.9483 -0.8242 3.5038 H 0 0 0 0 0 0 3.3013 0.2651 1.4844 H 0 0 0 0 0 0 -2.2428 -2.0055 1.2507 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 23 24 2 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03863073 > 12_S_10_19_14_13 > 14_R_12_24_16_15 > 17_S_19_23_16_18 > 19_S_21_12_17_20 > 36.0204 > 6.41025e-05 > 1 > 12_S_10_19_14_13 > 14_R_12_24_16_15 > 17_S_19_23_16_18 > 19_S_21_12_17_20 > 12_S_10_19_14_13 > 14_R_12_24_16_15 > 17_S_19_23_16_18 > 19_S_21_12_17_20 > ZINC03863073-807 $$$$ ZINC03863184 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -3.3990 2.5228 -4.2914 C 0 0 0 0 0 0 -2.0450 2.4768 -4.9798 C 0 0 0 0 0 0 -1.9905 2.4137 -6.3886 C 0 0 0 0 0 0 -0.7512 2.3766 -7.0527 C 0 0 0 0 0 0 0.4430 2.3981 -6.3118 C 0 0 0 0 0 0 0.3976 2.4593 -4.9066 C 0 0 0 0 0 0 -0.8437 2.5100 -4.2280 C 0 0 0 0 0 0 -0.9169 2.5419 -2.8092 N 0 0 0 0 0 0 -0.0931 3.1394 -1.9332 C 0 0 0 0 0 0 0.9408 3.7246 -2.2709 O 0 0 0 0 0 0 -0.4558 2.9954 -0.4311 C 0 0 1 0 0 0 -0.6049 1.9266 -0.2709 H 0 0 0 0 0 0 0.6980 3.4358 0.5120 C 0 0 0 0 0 0 0.7526 4.9435 0.7143 C 0 0 0 0 0 0 -0.2739 5.7645 0.4301 C 0 0 0 0 0 0 -1.6065 5.2789 -0.1173 C 0 0 0 0 0 0 -1.7585 3.7417 -0.0022 C 0 0 1 0 0 0 -1.9255 3.5111 1.0495 H 0 0 0 0 0 0 -3.0326 3.2340 -0.7033 C 0 0 0 0 0 0 -3.0047 2.0708 -1.1665 O 0 0 0 0 0 0 -0.6861 2.2846 -9.0697 Br 0 0 0 0 0 0 -3.4672 3.3909 -3.6339 H 0 0 0 0 0 0 -4.2180 2.5857 -5.0066 H 0 0 0 0 0 0 -3.5502 1.6292 -3.6852 H 0 0 0 0 0 0 -2.9011 2.3948 -6.9676 H 0 0 0 0 0 0 1.3941 2.3653 -6.8202 H 0 0 0 0 0 0 1.3253 2.4630 -4.3541 H 0 0 0 0 0 0 -1.7943 2.2292 -2.3653 H 0 0 0 0 0 0 1.6590 3.0960 0.1241 H 0 0 0 0 0 0 0.5793 2.9654 1.4877 H 0 0 0 0 0 0 1.6715 5.3480 1.1103 H 0 0 0 0 0 0 -0.1711 6.8295 0.5743 H 0 0 0 0 0 0 -2.4167 5.7670 0.4256 H 0 0 0 0 0 0 -1.6961 5.5938 -1.1579 H 0 0 0 0 0 0 -4.0011 4.0134 -0.8087 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03863184 > 11_S_9_17_13_12 > 17_R_19_11_16_18 > -30.6809 > 0.000101463 > 1 > 11_S_9_17_13_12 > 17_R_19_11_16_18 > 11_S_9_17_13_12 > 17_R_19_11_16_18 > ZINC03863184-808 $$$$ ZINC03863189 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -5.9404 0.7756 -4.8564 C 0 0 0 0 0 0 -5.3148 0.7235 -3.5957 C 0 0 0 0 0 0 -3.9654 1.1272 -3.4510 C 0 0 0 0 0 0 -3.2500 1.5646 -4.5865 C 0 0 0 0 0 0 -3.8781 1.6140 -5.8451 C 0 0 0 0 0 0 -5.2220 1.2218 -5.9805 C 0 0 0 0 0 0 -5.8250 1.2709 -7.1922 F 0 0 0 0 0 0 -1.9598 1.9573 -4.4781 F 0 0 0 0 0 0 -3.2813 1.0674 -2.2113 N 0 0 0 0 0 0 -3.7747 1.2388 -0.9752 C 0 0 0 0 0 0 -4.9645 1.4507 -0.7245 O 0 0 0 0 0 0 -2.7430 1.1081 0.1493 C 0 0 2 0 0 0 -2.4039 0.0699 0.1169 H 0 0 0 0 0 0 -3.1954 1.3992 1.6085 C 0 0 1 0 0 0 -3.8755 0.6711 2.0501 H 0 0 0 0 0 0 -1.8085 1.4776 2.2660 C 0 0 0 0 0 0 -1.3558 2.6640 1.4028 C 0 0 1 0 0 0 -0.3730 3.0715 1.6435 H 0 0 0 0 0 0 -1.5346 2.0871 -0.0311 C 0 0 1 0 0 0 -1.7544 2.8980 -0.7273 H 0 0 0 0 0 0 -0.3365 1.3307 -0.6137 C 0 0 0 0 0 0 -0.5767 0.7060 -1.6731 O 0 0 0 0 0 0 -2.5250 3.5995 1.6376 C 0 0 0 0 0 0 -3.6233 2.8482 1.7447 C 0 0 0 0 0 0 -6.9703 0.4700 -4.9618 H 0 0 0 0 0 0 -5.8764 0.3656 -2.7456 H 0 0 0 0 0 0 -3.3231 1.9551 -6.7048 H 0 0 0 0 0 0 -2.2541 0.9689 -2.2386 H 0 0 0 0 0 0 -1.8480 1.7164 3.3301 H 0 0 0 0 0 0 -1.1947 0.5840 2.1310 H 0 0 0 0 0 0 -2.4552 4.6767 1.6413 H 0 0 0 0 0 0 -4.6459 3.1765 1.8544 H 0 0 0 0 0 0 0.7618 1.3840 -0.0229 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 23 24 2 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03863189 > 12_R_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_R_21_12_17_20 > 21.391 > 0.000104741 > 1 > 12_R_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_R_21_12_17_20 > 12_R_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_R_21_12_17_20 > ZINC03863189-809 $$$$ ZINC03863195 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.1745 2.4136 -1.0321 C 0 0 0 0 0 0 -3.2015 3.3588 -0.8415 C 0 0 0 0 0 0 -3.5127 3.8117 0.4545 C 0 0 0 0 0 0 -2.7956 3.3225 1.5623 C 0 0 0 0 0 0 -1.7682 2.3781 1.3737 C 0 0 0 0 0 0 -1.4587 1.9115 0.0799 C 0 0 0 0 0 0 -0.4002 0.9796 -0.0330 N 0 0 0 0 0 0 -0.2033 0.0060 -0.9322 C 0 0 0 0 0 0 -0.9122 -0.1471 -1.9315 O 0 0 0 0 0 0 1.0448 -0.8871 -0.7117 C 0 0 2 0 0 0 1.8750 -0.2018 -0.5330 H 0 0 0 0 0 0 1.3826 -1.6882 -1.9999 C 0 0 0 0 0 0 2.4783 -2.7177 -1.8003 C 0 0 0 0 0 0 2.8827 -3.1401 -0.5928 C 0 0 0 0 0 0 2.2978 -2.6272 0.7090 C 0 0 0 0 0 0 0.9748 -1.8443 0.5237 C 0 0 1 0 0 0 0.1695 -2.5578 0.3453 H 0 0 0 0 0 0 0.6641 -1.1465 1.8605 C 0 0 0 0 0 0 1.0149 0.0503 1.9892 O 0 0 0 0 0 0 -4.9838 5.1702 0.7213 Br 0 0 0 0 0 0 -1.9422 2.0825 -2.0332 H 0 0 0 0 0 0 -3.7500 3.7371 -1.6902 H 0 0 0 0 0 0 -3.0324 3.6682 2.5569 H 0 0 0 0 0 0 -1.2188 1.9971 2.2256 H 0 0 0 0 0 0 0.1850 0.8329 0.8083 H 0 0 0 0 0 0 0.5033 -2.2219 -2.3635 H 0 0 0 0 0 0 1.6824 -0.9994 -2.7901 H 0 0 0 0 0 0 2.9239 -3.1317 -2.6923 H 0 0 0 0 0 0 3.6732 -3.8710 -0.5116 H 0 0 0 0 0 0 3.0474 -1.9977 1.1917 H 0 0 0 0 0 0 2.1226 -3.4696 1.3795 H 0 0 0 0 0 0 0.0854 -1.8209 2.7346 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03863195 > 10_R_8_16_12_11 > 16_R_18_10_15_17 > -27.5038 > 7.94274e-05 > 1 > 10_R_8_16_12_11 > 16_R_18_10_15_17 > 10_R_8_16_12_11 > 16_R_18_10_15_17 > ZINC03863195-810 $$$$ ZINC03863196 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.4980 2.3821 -1.3159 C 0 0 0 0 0 0 2.7027 3.0938 -1.4753 C 0 0 0 0 0 0 3.3753 3.5987 -0.3469 C 0 0 0 0 0 0 2.8454 3.3904 0.9404 C 0 0 0 0 0 0 1.6401 2.6793 1.1019 C 0 0 0 0 0 0 0.9555 2.1796 -0.0306 C 0 0 0 0 0 0 -0.2460 1.4370 0.0521 N 0 0 0 0 0 0 -1.2386 1.5038 0.9496 C 0 0 0 0 0 0 -1.1820 2.1925 1.9728 O 0 0 0 0 0 0 -2.4569 0.5798 0.6925 C 0 0 1 0 0 0 -2.0439 -0.4081 0.4824 H 0 0 0 0 0 0 -3.3276 0.4484 1.9732 C 0 0 0 0 0 0 -4.6319 -0.2907 1.7428 C 0 0 0 0 0 0 -5.1486 -0.5131 0.5248 C 0 0 0 0 0 0 -4.4812 -0.0606 -0.7596 C 0 0 0 0 0 0 -3.3462 0.9683 -0.5346 C 0 0 2 0 0 0 -3.7935 1.9407 -0.3255 H 0 0 0 0 0 0 -2.5820 1.1057 -1.8641 C 0 0 0 0 0 0 -1.5397 0.4245 -2.0110 O 0 0 0 0 0 0 5.1061 4.6158 -0.5720 Br 0 0 0 0 0 0 0.9767 1.9971 -2.1836 H 0 0 0 0 0 0 3.1070 3.2522 -2.4634 H 0 0 0 0 0 0 3.3638 3.7755 1.8048 H 0 0 0 0 0 0 1.2510 2.5207 2.0965 H 0 0 0 0 0 0 -0.5538 0.9489 -0.8074 H 0 0 0 0 0 0 -2.7603 -0.0662 2.7491 H 0 0 0 0 0 0 -3.5821 1.4327 2.3688 H 0 0 0 0 0 0 -5.1622 -0.6252 2.6218 H 0 0 0 0 0 0 -6.0786 -1.0518 0.4214 H 0 0 0 0 0 0 -4.0965 -0.9451 -1.2704 H 0 0 0 0 0 0 -5.2324 0.3758 -1.4192 H 0 0 0 0 0 0 -3.0534 1.8854 -2.7146 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03863196 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > -27.5038 > 0.000106824 > 1 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > 10_S_8_16_12_11 > 16_S_18_10_15_17 > ZINC03863196-811 $$$$ ZINC03863305 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.2501 1.4295 -0.3242 C 0 0 0 0 0 0 0.1494 -0.0764 -0.1577 C 0 0 0 0 0 0 0.2513 -0.6325 1.1338 C 0 0 0 0 0 0 0.1735 -2.0257 1.3139 C 0 0 0 0 0 0 -0.0072 -2.8839 0.2091 C 0 0 0 0 0 0 -0.1296 -2.3255 -1.0823 C 0 0 0 0 0 0 -0.0542 -0.9257 -1.2737 C 0 0 0 0 0 0 -0.0932 -0.3403 -2.5657 N 0 0 0 0 0 0 -0.8216 -0.7043 -3.6323 C 0 0 0 0 0 0 -1.5854 -1.6642 -3.6830 O 0 0 0 0 0 0 -0.6087 0.1525 -4.8495 C 0 0 0 0 0 0 -0.4203 1.5513 -4.7393 C 0 0 0 0 0 0 -0.2401 2.3375 -5.8954 C 0 0 0 0 0 0 -0.2563 1.7365 -7.1681 C 0 0 0 0 0 0 -0.4587 0.3492 -7.2873 C 0 0 0 0 0 0 -0.6398 -0.4379 -6.1325 C 0 0 0 0 0 0 0.0019 2.8680 -8.8206 Br 0 0 0 0 0 0 -0.0485 -4.3747 0.4083 C 0 0 0 0 0 0 -0.1415 -5.1163 -0.5947 O 0 0 0 0 0 0 1.1405 1.6896 -0.8963 H 0 0 0 0 0 0 -0.6291 1.8137 -0.8418 H 0 0 0 0 0 0 0.3127 1.9297 0.6424 H 0 0 0 0 0 0 0.3979 -0.0025 1.9978 H 0 0 0 0 0 0 0.2626 -2.4568 2.3013 H 0 0 0 0 0 0 -0.2602 -2.9999 -1.9175 H 0 0 0 0 0 0 0.4564 0.4908 -2.6819 H 0 0 0 0 0 0 -0.4284 2.0332 -3.7725 H 0 0 0 0 0 0 -0.0965 3.4044 -5.8108 H 0 0 0 0 0 0 -0.4789 -0.1106 -8.2642 H 0 0 0 0 0 0 -0.8031 -1.5034 -6.2258 H 0 0 0 0 0 0 0.0287 -4.8244 1.5743 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03863305 > 3.92003 > 9.40901e-05 > 1 > ZINC03863305-812 $$$$ ZINC03863394 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.6615 1.8009 -0.3684 C 0 0 0 0 0 0 0.4934 0.3158 -0.3766 C 0 0 0 0 0 0 0.3098 -0.5427 -1.4231 C 0 0 0 0 0 0 0.2103 -1.8539 -0.8843 C 0 0 0 0 0 0 0.3261 -1.7802 0.4763 C 0 0 0 0 0 0 0.5050 -0.4384 0.7902 N 0 0 0 0 0 0 0.6726 0.0798 2.0894 C 0 0 0 0 0 0 1.9259 0.0260 2.7249 C 0 0 0 0 0 0 2.0462 0.5555 4.0226 C 0 0 0 0 0 0 0.9075 1.1173 4.6270 C 0 0 0 0 0 0 -0.2961 1.1728 4.0243 N 0 0 0 0 0 0 -0.4074 0.6635 2.7794 C 0 0 0 0 0 0 0.2791 -2.8386 1.5343 C 0 0 0 0 0 0 -0.0029 -3.1075 -1.6266 C 0 0 0 0 0 0 -0.6897 -3.3350 -2.7677 C 0 0 0 0 0 0 -1.5223 -2.4400 -3.5510 C 0 0 0 0 0 0 -1.8305 -1.2627 -3.3905 O 0 0 0 0 0 0 -1.9527 -3.2113 -4.5525 N 0 0 0 0 0 0 -1.5207 -4.4872 -4.5116 C 0 0 0 0 0 0 -1.8574 -5.7067 -5.5772 S 0 0 0 0 0 0 -0.7562 -4.5535 -3.4098 N 0 0 0 0 0 0 1.5864 2.0874 0.1325 H 0 0 0 0 0 0 0.6967 2.1934 -1.3848 H 0 0 0 0 0 0 -0.1695 2.2838 0.1459 H 0 0 0 0 0 0 0.2635 -0.2472 -2.4610 H 0 0 0 0 0 0 2.7769 -0.4129 2.2249 H 0 0 0 0 0 0 2.9909 0.5343 4.5450 H 0 0 0 0 0 0 0.9652 1.5332 5.6221 H 0 0 0 0 0 0 -1.3845 0.7230 2.3225 H 0 0 0 0 0 0 -0.3855 -2.5492 2.3485 H 0 0 0 0 0 0 -0.0882 -3.7836 1.1354 H 0 0 0 0 0 0 1.2710 -3.0125 1.9512 H 0 0 0 0 0 0 0.5382 -3.9460 -1.2154 H 0 0 0 0 0 0 -2.5643 -2.8795 -5.2794 H 0 0 0 0 0 0 -0.2819 -5.3892 -3.1037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 29 1 0 0 0 13 30 1 0 0 0 13 31 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 35 1 0 0 0 M END > ZINC03863394 > -23.8445 > 8.75326e-05 > 1 > ZINC03863394-813 $$$$ ZINC03863443 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.1514 5.6632 -4.3334 C 0 0 0 0 0 0 -0.2481 6.1053 -5.6088 C 0 0 0 0 0 0 -0.4008 5.1813 -6.6594 C 0 0 0 0 0 0 -0.1513 3.8112 -6.4349 C 0 0 0 0 0 0 0.2465 3.3684 -5.1581 C 0 0 0 0 0 0 0.3911 4.2943 -4.0979 C 0 0 0 0 0 0 0.8054 3.9327 -2.7940 N 0 0 0 0 0 0 0.6395 2.7856 -2.1223 C 0 0 0 0 0 0 0.2010 1.7538 -2.6386 O 0 0 0 0 0 0 1.1251 2.7943 -0.6492 C 0 0 2 0 0 0 2.1460 3.1776 -0.6826 H 0 0 0 0 0 0 1.1967 1.3712 -0.0306 C 0 0 0 0 0 0 -0.1538 0.8742 0.4640 C 0 0 0 0 0 0 -1.2021 1.6857 0.6899 C 0 0 0 0 0 0 -1.1551 3.1911 0.4841 C 0 0 0 0 0 0 0.2920 3.7135 0.3019 C 0 0 2 0 0 0 0.7734 3.6758 1.2788 H 0 0 0 0 0 0 0.3150 5.2120 -0.0677 C 0 0 0 0 0 0 1.2463 5.6128 -0.8046 O 0 0 0 0 0 0 -0.3229 2.6719 -7.7229 Cl 0 0 0 0 0 0 -0.7817 5.6183 -7.8848 F 0 0 0 0 0 0 0.2651 6.3743 -3.5240 H 0 0 0 0 0 0 -0.4382 7.1536 -5.7802 H 0 0 0 0 0 0 0.4418 2.3177 -5.0068 H 0 0 0 0 0 0 1.0718 4.7032 -2.1551 H 0 0 0 0 0 0 1.8899 1.3666 0.8102 H 0 0 0 0 0 0 1.5914 0.6589 -0.7561 H 0 0 0 0 0 0 -0.2472 -0.1868 0.6389 H 0 0 0 0 0 0 -2.1431 1.2738 1.0222 H 0 0 0 0 0 0 -1.6150 3.6835 1.3418 H 0 0 0 0 0 0 -1.7645 3.4472 -0.3837 H 0 0 0 0 0 0 -0.6066 5.9350 0.3610 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03863443 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > -23.552 > 9.06793e-05 > 1 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > 10_R_8_16_12_11 > 16_S_18_10_15_17 > ZINC03863443-814 $$$$ ZINC03863513 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.1014 -0.1182 -0.2023 C 0 0 0 0 0 0 0.9275 -0.7111 0.5498 C 0 0 0 0 0 0 2.1926 -0.0996 0.6080 C 0 0 0 0 0 0 2.4404 1.1135 -0.0765 C 0 0 0 0 0 0 1.4065 1.7158 -0.8412 C 0 0 0 0 0 0 0.1399 1.0855 -0.8922 C 0 0 0 0 0 0 1.6187 3.0367 -1.5857 C 0 0 0 0 0 0 0.4871 3.4629 -2.1545 F 0 0 0 0 0 0 2.0226 3.9895 -0.7439 F 0 0 0 0 0 0 2.5248 2.8920 -2.5499 F 0 0 0 0 0 0 3.7367 1.6842 -0.0414 N 0 0 0 0 0 0 4.5141 1.8743 1.0323 C 0 0 0 0 0 0 4.1196 1.6613 2.1830 O 0 0 0 0 0 0 5.9140 2.4855 0.7796 C 0 0 1 0 0 0 5.7638 3.3026 0.0719 H 0 0 0 0 0 0 6.4917 3.1081 2.0803 C 0 0 0 0 0 0 7.9360 3.5518 1.9420 C 0 0 0 0 0 0 8.7369 3.1556 0.9406 C 0 0 0 0 0 0 8.2852 2.2278 -0.1715 C 0 0 0 0 0 0 6.9488 1.5099 0.1357 C 0 0 2 0 0 0 7.1386 0.7062 0.8480 H 0 0 0 0 0 0 6.4620 0.8516 -1.1664 C 0 0 0 0 0 0 5.6728 1.5084 -1.8853 O 0 0 0 0 0 0 -1.0730 -0.5871 -0.2536 H 0 0 0 0 0 0 0.7559 -1.6380 1.0771 H 0 0 0 0 0 0 2.9852 -0.5685 1.1746 H 0 0 0 0 0 0 -0.6589 1.5279 -1.4669 H 0 0 0 0 0 0 4.2386 1.8064 -0.9343 H 0 0 0 0 0 0 5.8835 3.9632 2.3762 H 0 0 0 0 0 0 6.4517 2.3924 2.9025 H 0 0 0 0 0 0 8.3196 4.2032 2.7126 H 0 0 0 0 0 0 9.7551 3.5109 0.8887 H 0 0 0 0 0 0 9.0584 1.4802 -0.3522 H 0 0 0 0 0 0 8.1995 2.8139 -1.0882 H 0 0 0 0 0 0 6.8867 -0.2935 -1.4184 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03863513 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > -4.96266 > 7.80557e-05 > 1 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > 14_S_12_20_16_15 > 20_S_22_14_19_21 > ZINC03863513-815 $$$$ ZINC03863720 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.0327 1.1151 0.1036 C 0 0 0 0 0 0 -0.7428 1.6081 1.2897 C 0 0 0 0 0 0 -2.0070 1.8047 1.2102 N 0 0 0 0 0 0 -2.4001 2.2373 2.4176 N 0 0 0 0 0 0 -1.4239 2.3372 3.3136 C 0 0 0 0 0 0 -1.5764 2.7128 4.4698 O 0 0 0 0 0 0 -0.2308 1.9153 2.6049 C 0 0 0 0 0 0 1.0591 1.8083 2.9965 C 0 0 0 0 0 0 1.7289 2.0650 4.2367 C 0 0 0 0 0 0 3.0430 1.9461 4.5945 C 0 0 0 0 0 0 3.1284 2.3407 5.9586 C 0 0 0 0 0 0 1.8611 2.6755 6.3463 C 0 0 0 0 0 0 1.0051 2.5087 5.2993 O 0 0 0 0 0 0 1.3047 3.1513 7.6126 C 0 0 0 0 0 0 2.1358 3.3454 8.7403 C 0 0 0 0 0 0 1.5979 3.8038 9.9592 C 0 0 0 0 0 0 0.2216 4.0743 10.0665 C 0 0 0 0 0 0 -0.6156 3.8854 8.9524 C 0 0 0 0 0 0 -0.0773 3.4271 7.7343 C 0 0 0 0 0 0 -0.4357 4.6357 11.5599 Cl 0 0 0 0 0 0 0.5139 0.1635 0.3282 H 0 0 0 0 0 0 0.8050 1.8318 -0.1748 H 0 0 0 0 0 0 -0.6146 0.9672 -0.7616 H 0 0 0 0 0 0 -3.3693 2.4585 2.5902 H 0 0 0 0 0 0 1.7448 1.4601 2.2384 H 0 0 0 0 0 0 3.8467 1.6153 3.9537 H 0 0 0 0 0 0 4.0069 2.3769 6.5835 H 0 0 0 0 0 0 3.1955 3.1449 8.6836 H 0 0 0 0 0 0 2.2398 3.9492 10.8153 H 0 0 0 0 0 0 -1.6727 4.0921 9.0313 H 0 0 0 0 0 0 -0.7403 3.2891 6.8905 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03863720 > 4.36761 > 8.80675e-05 > 1 > ZINC03863720-816 $$$$ ZINC03863726 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.0338 1.6477 0.0118 C 0 0 0 0 0 0 -0.7380 1.6848 1.2977 C 0 0 0 0 0 0 -2.0196 1.6444 1.2974 N 0 0 0 0 0 0 -2.4020 1.6999 2.5831 N 0 0 0 0 0 0 -1.4003 1.7557 3.4545 C 0 0 0 0 0 0 -1.5282 1.7419 4.6737 O 0 0 0 0 0 0 -0.2047 1.7719 2.6357 C 0 0 0 0 0 0 1.1015 1.8289 2.9755 C 0 0 0 0 0 0 1.7402 1.9966 4.2442 C 0 0 0 0 0 0 2.9790 1.6416 4.7007 C 0 0 0 0 0 0 3.0366 2.0488 6.0631 C 0 0 0 0 0 0 1.8342 2.6354 6.3425 C 0 0 0 0 0 0 1.0335 2.5891 5.2442 O 0 0 0 0 0 0 1.2937 3.2275 7.5598 C 0 0 0 0 0 0 1.4807 2.5546 8.7888 C 0 0 0 0 0 0 0.9608 3.0797 9.9864 C 0 0 0 0 0 0 0.2473 4.2909 9.9695 C 0 0 0 0 0 0 0.0610 4.9751 8.7540 C 0 0 0 0 0 0 0.5811 4.4531 7.5529 C 0 0 0 0 0 0 0.3597 5.3672 6.1027 Cl 0 0 0 0 0 0 1.1999 2.2378 11.4719 Cl 0 0 0 0 0 0 0.6971 0.7835 -0.0128 H 0 0 0 0 0 0 0.6397 2.5469 -0.0975 H 0 0 0 0 0 0 -0.6315 1.5849 -0.8500 H 0 0 0 0 0 0 -3.3802 1.6635 2.8276 H 0 0 0 0 0 0 1.8071 1.8118 2.1583 H 0 0 0 0 0 0 3.7467 1.1434 4.1276 H 0 0 0 0 0 0 3.8541 1.9356 6.7583 H 0 0 0 0 0 0 2.0168 1.6170 8.8191 H 0 0 0 0 0 0 -0.1529 4.6947 10.8871 H 0 0 0 0 0 0 -0.4800 5.9096 8.7404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 M END > ZINC03863726 > -2.14526 > 6.44092e-05 > 1 > ZINC03863726-817 $$$$ ZINC03863886 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.5569 -0.8724 1.7149 C 0 0 0 0 0 0 3.6174 -0.0218 0.5791 O 0 0 0 0 0 0 2.4453 0.2256 -0.1060 C 0 0 0 0 0 0 1.1779 -0.2998 0.2490 C 0 0 0 0 0 0 0.0303 0.0186 -0.5074 C 0 0 0 0 0 0 0.1530 0.8450 -1.6444 C 0 0 0 0 0 0 1.4065 1.3720 -2.0049 C 0 0 0 0 0 0 2.5407 1.0628 -1.2342 C 0 0 0 0 0 0 3.7588 1.5671 -1.5688 O 0 0 0 0 0 0 -1.2675 -0.5487 -0.1253 C 0 0 0 0 0 0 -2.4234 0.1165 0.0829 C 0 0 0 0 0 0 -2.7389 1.5479 0.1333 C 0 0 0 0 0 0 -1.9460 2.7082 0.0431 C 0 0 0 0 0 0 -2.5862 3.9650 0.1465 C 0 0 0 0 0 0 -3.9889 4.0606 0.3455 C 0 0 0 0 0 0 -4.7649 2.8823 0.4620 C 0 0 0 0 0 0 -4.1044 1.6475 0.3533 C 0 0 0 0 0 0 -4.6330 0.3592 0.4660 N 0 0 0 0 0 0 -3.6843 -0.5782 0.3377 C 0 0 0 0 0 0 -3.8868 -1.7861 0.4242 O 0 0 0 0 0 0 -4.6552 5.4234 0.4654 C 0 0 0 0 0 0 -4.6697 5.7911 1.7454 F 0 0 0 0 0 0 -3.9921 6.3400 -0.2400 F 0 0 0 0 0 0 -5.9104 5.3738 0.0178 F 0 0 0 0 0 0 2.9085 -0.4590 2.4886 H 0 0 0 0 0 0 3.2092 -1.8712 1.4472 H 0 0 0 0 0 0 4.5545 -0.9750 2.1420 H 0 0 0 0 0 0 1.0606 -0.9455 1.1055 H 0 0 0 0 0 0 -0.7151 1.0777 -2.2442 H 0 0 0 0 0 0 1.5009 2.0087 -2.8723 H 0 0 0 0 0 0 4.3965 1.2425 -0.9471 H 0 0 0 0 0 0 -1.3002 -1.6301 -0.1030 H 0 0 0 0 0 0 -0.8758 2.6560 -0.0851 H 0 0 0 0 0 0 -1.9966 4.8682 0.0811 H 0 0 0 0 0 0 -5.8292 2.9398 0.6372 H 0 0 0 0 0 0 -5.6036 0.1584 0.6473 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 M END > ZINC03863886 > 18.3825 > 7.89911e-05 > 1 > ZINC03863886-818 $$$$ ZINC03863937 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -4.5286 9.4673 -2.0860 C 0 0 0 0 0 0 -5.1496 8.4106 -1.3686 O 0 0 0 0 0 0 -4.3375 7.5310 -0.6821 C 0 0 0 0 0 0 -2.9224 7.5997 -0.6482 C 0 0 0 0 0 0 -2.1735 6.6468 0.0741 C 0 0 0 0 0 0 -2.8436 5.6334 0.7916 C 0 0 0 0 0 0 -4.2480 5.5562 0.7639 C 0 0 0 0 0 0 -4.9838 6.5005 0.0271 C 0 0 0 0 0 0 -6.3420 6.4374 -0.0113 O 0 0 0 0 0 0 -0.7104 6.7487 0.1033 C 0 0 0 0 0 0 0.1852 5.7813 -0.1867 C 0 0 0 0 0 0 0.0296 4.4267 -0.7272 C 0 0 0 0 0 0 -1.0875 3.6972 -1.1800 C 0 0 0 0 0 0 -0.8785 2.3839 -1.6608 C 0 0 0 0 0 0 0.4215 1.8237 -1.6982 C 0 0 0 0 0 0 1.5373 2.5727 -1.2628 C 0 0 0 0 0 0 1.3007 3.8739 -0.7880 C 0 0 0 0 0 0 2.2222 4.8239 -0.3400 N 0 0 0 0 0 0 1.6223 5.9714 0.0040 C 0 0 0 0 0 0 2.2141 6.9707 0.4026 O 0 0 0 0 0 0 0.6470 0.2208 -2.2923 Cl 0 0 0 0 0 0 -3.9606 10.1204 -1.4220 H 0 0 0 0 0 0 -3.8705 9.0857 -2.8679 H 0 0 0 0 0 0 -5.2946 10.0745 -2.5683 H 0 0 0 0 0 0 -2.3874 8.3734 -1.1769 H 0 0 0 0 0 0 -2.2815 4.9109 1.3658 H 0 0 0 0 0 0 -4.7616 4.7778 1.3088 H 0 0 0 0 0 0 -6.6581 7.1559 -0.5427 H 0 0 0 0 0 0 -0.3295 7.6841 0.4917 H 0 0 0 0 0 0 -2.0799 4.1201 -1.1801 H 0 0 0 0 0 0 -1.7193 1.8024 -2.0105 H 0 0 0 0 0 0 2.5324 2.1553 -1.3038 H 0 0 0 0 0 0 3.2178 4.6741 -0.3051 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 M END > ZINC03863937 > 15.6696 > 7.70744e-05 > 1 > ZINC03863937-819 $$$$ ZINC03863938 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.3894 11.0905 2.2321 C 0 0 0 0 0 0 -1.2380 11.5635 1.5490 O 0 0 0 0 0 0 -0.4714 10.6449 0.8607 C 0 0 0 0 0 0 -0.7724 9.2643 0.7514 C 0 0 0 0 0 0 0.0720 8.3931 0.0289 C 0 0 0 0 0 0 1.2247 8.9154 -0.5974 C 0 0 0 0 0 0 1.5324 10.2845 -0.4969 C 0 0 0 0 0 0 0.6852 11.1389 0.2288 C 0 0 0 0 0 0 0.9665 12.4660 0.3335 O 0 0 0 0 0 0 -0.2957 6.9689 -0.0627 C 0 0 0 0 0 0 0.4752 5.8647 0.0623 C 0 0 0 0 0 0 0.0482 4.4804 -0.1211 C 0 0 0 0 0 0 -1.1948 3.9231 -0.4745 C 0 0 0 0 0 0 -1.2852 2.5149 -0.5731 C 0 0 0 0 0 0 -0.1559 1.6961 -0.3221 C 0 0 0 0 0 0 1.0850 2.2722 0.0328 C 0 0 0 0 0 0 1.1463 3.6731 0.1229 C 0 0 0 0 0 0 2.2270 4.4924 0.4549 N 0 0 0 0 0 0 1.8895 5.7903 0.4532 C 0 0 0 0 0 0 2.6661 6.6874 0.7639 O 0 0 0 0 0 0 -0.2970 -0.0176 -0.4496 Cl 0 0 0 0 0 0 -2.1277 10.3504 2.9898 H 0 0 0 0 0 0 -2.8748 11.9238 2.7400 H 0 0 0 0 0 0 -3.1142 10.6595 1.5402 H 0 0 0 0 0 0 -1.6494 8.8489 1.2220 H 0 0 0 0 0 0 1.8821 8.2706 -1.1617 H 0 0 0 0 0 0 2.4176 10.6780 -0.9741 H 0 0 0 0 0 0 0.2948 12.8683 0.8671 H 0 0 0 0 0 0 -1.3253 6.8072 -0.3428 H 0 0 0 0 0 0 -2.0553 4.5466 -0.6669 H 0 0 0 0 0 0 -2.2251 2.0556 -0.8432 H 0 0 0 0 0 0 1.9478 1.6522 0.2264 H 0 0 0 0 0 0 3.1424 4.1504 0.6997 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 M END > ZINC03863938 > 18.6934 > 7.61087e-05 > 1 > ZINC03863938-820 $$$$ ZINC03863960 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.6902 1.0646 2.0844 C 0 0 0 0 0 0 5.8931 1.2803 1.1815 C 0 0 0 0 0 0 6.9429 0.3377 1.2401 C 0 0 0 0 0 0 8.0910 0.4912 0.4431 C 0 0 0 0 0 0 8.1974 1.5924 -0.4213 C 0 0 0 0 0 0 7.1543 2.5332 -0.4874 C 0 0 0 0 0 0 5.9892 2.3952 0.3028 C 0 0 0 0 0 0 4.9455 3.4112 0.1660 C 0 0 0 0 0 0 5.0083 4.7526 -0.0873 C 0 0 0 0 0 0 3.6664 5.2223 -0.1266 C 0 0 0 0 0 0 2.8679 4.1359 0.1001 C 0 0 0 0 0 0 3.6408 3.0274 0.2670 O 0 0 0 0 0 0 1.4412 4.0071 0.1602 C 0 0 0 0 0 0 0.5999 2.9524 0.0875 C 0 0 0 0 0 0 0.8969 1.5547 -0.1592 C 0 0 0 0 0 0 1.9561 0.9796 -0.3815 O 0 0 0 0 0 0 -0.2985 0.9667 -0.1244 N 0 0 0 0 0 0 -1.3025 1.8136 0.0980 C 0 0 0 0 0 0 -2.4918 1.5338 0.1731 O 0 0 0 0 0 0 -0.7710 3.0258 0.2209 N 0 0 0 0 0 0 9.6024 1.7921 -1.4015 Cl 0 0 0 0 0 0 3.8443 0.6961 1.5041 H 0 0 0 0 0 0 4.9041 0.3301 2.8611 H 0 0 0 0 0 0 4.3998 1.9898 2.5818 H 0 0 0 0 0 0 6.8745 -0.5138 1.9014 H 0 0 0 0 0 0 8.8892 -0.2337 0.4939 H 0 0 0 0 0 0 7.2563 3.3657 -1.1682 H 0 0 0 0 0 0 5.9161 5.3204 -0.2230 H 0 0 0 0 0 0 3.3290 6.2332 -0.3032 H 0 0 0 0 0 0 0.9606 4.9563 0.3433 H 0 0 0 0 0 0 -0.4303 -0.0199 -0.2657 H 0 0 0 0 0 0 -1.2858 3.8735 0.3955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 32 1 0 0 0 M END > ZINC03863960 > -12.239 > 0.000122742 > 1 > ZINC03863960-821 $$$$ ZINC03866743 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 5.5659 -1.6401 -0.4021 C 0 0 0 0 0 0 6.0748 -0.4824 0.2442 O 0 0 0 0 0 0 5.3611 0.6919 0.1216 C 0 0 0 0 0 0 4.1623 0.8317 -0.6195 C 0 0 0 0 0 0 3.5067 2.0774 -0.6806 C 0 0 0 0 0 0 4.0270 3.1970 0.0028 C 0 0 0 0 0 0 5.2287 3.0633 0.7258 C 0 0 0 0 0 0 5.8825 1.8190 0.7856 C 0 0 0 0 0 0 7.0379 1.6793 1.4911 O 0 0 0 0 0 0 3.3594 4.5017 -0.0627 C 0 0 0 0 0 0 2.0688 4.7761 0.2218 C 0 0 0 0 0 0 0.9925 3.9569 0.7888 C 0 0 0 0 0 0 0.9491 2.6375 1.2802 C 0 0 0 0 0 0 -0.2803 2.1475 1.7758 C 0 0 0 0 0 0 -1.4332 2.9702 1.7902 C 0 0 0 0 0 0 -1.3737 4.3008 1.3191 C 0 0 0 0 0 0 -0.1391 4.7582 0.8293 C 0 0 0 0 0 0 0.1939 6.0242 0.3452 N 0 0 0 0 0 0 1.4847 6.0969 -0.0065 C 0 0 0 0 0 0 2.0274 7.1079 -0.4435 O 0 0 0 0 0 0 -0.3761 0.5330 2.3731 Cl 0 0 0 0 0 0 6.2291 -2.4828 -0.2068 H 0 0 0 0 0 0 4.5770 -1.9051 -0.0252 H 0 0 0 0 0 0 5.5165 -1.5038 -1.4832 H 0 0 0 0 0 0 3.7265 0.0010 -1.1522 H 0 0 0 0 0 0 2.5969 2.1725 -1.2561 H 0 0 0 0 0 0 5.6503 3.9123 1.2442 H 0 0 0 0 0 0 7.3271 0.7800 1.4135 H 0 0 0 0 0 0 3.9644 5.2997 -0.4729 H 0 0 0 0 0 0 1.8253 2.0092 1.2996 H 0 0 0 0 0 0 -2.3625 2.5775 2.1763 H 0 0 0 0 0 0 -2.2454 4.9383 1.3435 H 0 0 0 0 0 0 -0.4506 6.7963 0.2903 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 M END > ZINC03866743 > 13.8802 > 9.78961e-05 > 1 > ZINC03866743-822 $$$$ ZINC03866744 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.4984 0.7135 1.2593 C 0 0 0 0 0 0 -0.6707 1.4300 1.6286 O 0 0 0 0 0 0 -0.6118 2.8085 1.6162 C 0 0 0 0 0 0 0.5442 3.5627 1.3015 C 0 0 0 0 0 0 0.5006 4.9709 1.3172 C 0 0 0 0 0 0 -0.6928 5.6541 1.6381 C 0 0 0 0 0 0 -1.8403 4.9001 1.9591 C 0 0 0 0 0 0 -1.7957 3.4941 1.9464 C 0 0 0 0 0 0 -2.9030 2.7648 2.2541 O 0 0 0 0 0 0 -0.7861 7.1248 1.6656 C 0 0 0 0 0 0 -0.2814 8.0477 0.8151 C 0 0 0 0 0 0 -0.3655 9.4984 0.9607 C 0 0 0 0 0 0 -0.9336 10.3076 1.9620 C 0 0 0 0 0 0 -0.8479 11.7105 1.8090 C 0 0 0 0 0 0 -0.2086 12.2768 0.6779 C 0 0 0 0 0 0 0.3561 11.4513 -0.3209 C 0 0 0 0 0 0 0.2558 10.0618 -0.1406 C 0 0 0 0 0 0 0.7124 9.0305 -0.9607 N 0 0 0 0 0 0 0.4128 7.8227 -0.4606 C 0 0 0 0 0 0 0.6807 6.7728 -1.0362 O 0 0 0 0 0 0 -1.5278 12.7430 3.0107 Cl 0 0 0 0 0 0 0.2929 -0.3562 1.2973 H 0 0 0 0 0 0 1.3225 0.9152 1.9449 H 0 0 0 0 0 0 0.8082 0.9534 0.2411 H 0 0 0 0 0 0 1.4777 3.0882 1.0433 H 0 0 0 0 0 0 1.3976 5.5239 1.0804 H 0 0 0 0 0 0 -2.7657 5.3965 2.2111 H 0 0 0 0 0 0 -2.6790 1.8469 2.1783 H 0 0 0 0 0 0 -1.2852 7.5046 2.5442 H 0 0 0 0 0 0 -1.4210 9.8772 2.8239 H 0 0 0 0 0 0 -0.1547 13.3513 0.5802 H 0 0 0 0 0 0 0.8426 11.8777 -1.1861 H 0 0 0 0 0 0 1.1817 9.1741 -1.8402 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 M END > ZINC03866744 > 16.1215 > 4.52626e-05 > 1 > ZINC03866744-823 $$$$ ZINC03867177 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -7.1935 7.2853 -0.0667 C 0 0 0 0 0 0 -6.3134 6.3113 -0.6086 O 0 0 0 0 0 0 -4.9594 6.4797 -0.4042 C 0 0 0 0 0 0 -4.3808 7.5533 0.3161 C 0 0 0 0 0 0 -2.9824 7.6322 0.4729 C 0 0 0 0 0 0 -2.1417 6.6438 -0.0773 C 0 0 0 0 0 0 -2.7156 5.5843 -0.8104 C 0 0 0 0 0 0 -4.1115 5.5038 -0.9618 C 0 0 0 0 0 0 -4.6721 4.4742 -1.6529 O 0 0 0 0 0 0 -0.6881 6.7555 0.0909 C 0 0 0 0 0 0 0.1726 5.8028 0.5093 C 0 0 0 0 0 0 -0.0321 4.4521 1.0456 C 0 0 0 0 0 0 -1.1864 3.7094 1.3647 C 0 0 0 0 0 0 -1.0212 2.4054 1.8859 C 0 0 0 0 0 0 0.2714 1.8667 2.0956 C 0 0 0 0 0 0 1.4220 2.6288 1.7950 C 0 0 0 0 0 0 1.2286 3.9200 1.2755 C 0 0 0 0 0 0 2.1864 4.8787 0.9362 N 0 0 0 0 0 0 1.6198 6.0125 0.5030 C 0 0 0 0 0 0 2.2450 7.0163 0.1717 O 0 0 0 0 0 0 0.4433 0.2752 2.7366 Cl 0 0 0 0 0 0 -8.2214 7.0186 -0.3121 H 0 0 0 0 0 0 -7.1161 7.3318 1.0204 H 0 0 0 0 0 0 -7.0009 8.2739 -0.4857 H 0 0 0 0 0 0 -4.9862 8.3288 0.7587 H 0 0 0 0 0 0 -2.5544 8.4564 1.0257 H 0 0 0 0 0 0 -2.0871 4.8277 -1.2574 H 0 0 0 0 0 0 -5.6118 4.5985 -1.6619 H 0 0 0 0 0 0 -0.2665 7.6895 -0.2566 H 0 0 0 0 0 0 -2.1777 4.1136 1.2334 H 0 0 0 0 0 0 -1.8913 1.8144 2.1325 H 0 0 0 0 0 0 2.4100 2.2284 1.9677 H 0 0 0 0 0 0 3.1801 4.7437 1.0305 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 M END > ZINC03867177 > 17.2378 > 9.70308e-05 > 1 > ZINC03867177-824 $$$$ ZINC03867178 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -7.4596 0.9767 0.0780 C 0 0 0 0 0 0 -6.4099 0.2584 -0.5533 O 0 0 0 0 0 0 -5.1211 0.7250 -0.3935 C 0 0 0 0 0 0 -4.7712 1.8920 0.3281 C 0 0 0 0 0 0 -3.4224 2.2874 0.4294 C 0 0 0 0 0 0 -2.4004 1.5261 -0.1744 C 0 0 0 0 0 0 -2.7507 0.3651 -0.8971 C 0 0 0 0 0 0 -4.0981 -0.0250 -1.0042 C 0 0 0 0 0 0 -4.4441 -1.1372 -1.7091 O 0 0 0 0 0 0 -1.0059 1.9844 -0.0555 C 0 0 0 0 0 0 0.1047 1.2784 0.2540 C 0 0 0 0 0 0 1.4782 1.7726 0.2702 C 0 0 0 0 0 0 2.0217 3.0371 -0.0230 C 0 0 0 0 0 0 3.4229 3.1968 0.0865 C 0 0 0 0 0 0 4.2480 2.1137 0.4802 C 0 0 0 0 0 0 3.6853 0.8502 0.7718 C 0 0 0 0 0 0 2.2912 0.7197 0.6543 C 0 0 0 0 0 0 1.4837 -0.3961 0.8844 N 0 0 0 0 0 0 0.1857 -0.1230 0.6863 C 0 0 0 0 0 0 -0.7121 -0.9329 0.8914 O 0 0 0 0 0 0 5.9529 2.3391 0.6056 Cl 0 0 0 0 0 0 -7.3281 1.0057 1.1605 H 0 0 0 0 0 0 -7.5321 1.9954 -0.3053 H 0 0 0 0 0 0 -8.4086 0.4805 -0.1250 H 0 0 0 0 0 0 -5.5176 2.5021 0.8119 H 0 0 0 0 0 0 -3.1728 3.1804 0.9838 H 0 0 0 0 0 0 -1.9895 -0.2325 -1.3763 H 0 0 0 0 0 0 -5.3820 -1.2504 -1.6387 H 0 0 0 0 0 0 -0.8630 3.0170 -0.3345 H 0 0 0 0 0 0 1.3930 3.8617 -0.3243 H 0 0 0 0 0 0 3.8720 4.1547 -0.1324 H 0 0 0 0 0 0 4.3098 0.0224 1.0734 H 0 0 0 0 0 0 1.8274 -1.2893 1.1989 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 M END > ZINC03867178 > 20.8191 > 0.000133652 > 1 > ZINC03867178-825 $$$$ ZINC03867716 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -0.6137 -0.6455 -1.1274 C 0 0 0 0 0 0 -0.0972 0.0011 -0.0712 C 0 0 0 0 0 0 -0.0026 1.5097 0.0506 C 0 0 0 0 0 0 -0.6604 1.9906 1.2672 N 0 0 0 0 0 0 -2.0355 2.2278 1.3570 C 0 0 0 0 0 0 -3.0152 2.0690 0.3583 C 0 0 0 0 0 0 -4.3518 2.3692 0.6909 C 0 0 0 0 0 0 -4.6782 2.8128 1.9923 C 0 0 0 0 0 0 -3.6761 2.9598 2.9771 C 0 0 0 0 0 0 -2.3366 2.6573 2.6418 C 0 0 0 0 0 0 -1.0715 2.6975 3.4051 C 0 0 0 0 0 0 -0.8780 3.0814 4.7028 C 0 0 0 0 0 0 0.3788 3.1589 5.4687 C 0 0 0 0 0 0 1.5263 2.9541 5.0969 O 0 0 0 0 0 0 0.1641 3.5367 6.7310 N 0 0 0 0 0 0 -1.0750 3.8236 7.1440 C 0 0 0 0 0 0 -1.4996 4.3139 8.6691 S 0 0 0 0 0 0 -2.1536 3.6041 5.8154 S 0 0 0 0 0 0 -0.0506 2.2183 2.4501 C 0 0 0 0 0 0 1.1444 2.0011 2.6264 O 0 0 0 0 0 0 -0.6483 -1.7252 -1.1540 H 0 0 0 0 0 0 -1.0081 -0.1112 -1.9795 H 0 0 0 0 0 0 0.2927 -0.5689 0.7614 H 0 0 0 0 0 0 1.0526 1.7891 0.0588 H 0 0 0 0 0 0 -0.4338 1.9954 -0.8249 H 0 0 0 0 0 0 -2.7607 1.7230 -0.6329 H 0 0 0 0 0 0 -5.1292 2.2578 -0.0514 H 0 0 0 0 0 0 -5.7060 3.0399 2.2372 H 0 0 0 0 0 0 -3.9716 3.2982 3.9553 H 0 0 0 0 0 0 0.9378 3.6253 7.3686 H 0 0 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 2 0 0 0 M END > ZINC03867716 > 13.0647 > 9.85172e-05 > 1 > ZINC03867716-826 $$$$ ZINC03867717 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -0.3859 2.2882 -2.1731 C 0 0 0 0 0 0 -0.8361 1.5445 -1.1513 C 0 0 0 0 0 0 -0.0218 1.2015 0.0817 C 0 0 0 0 0 0 -0.7084 1.6191 1.3055 N 0 0 0 0 0 0 -1.7275 0.8810 1.9138 C 0 0 0 0 0 0 -2.2576 -0.3572 1.5017 C 0 0 0 0 0 0 -3.2533 -0.9497 2.3020 C 0 0 0 0 0 0 -3.6796 -0.3113 3.4865 C 0 0 0 0 0 0 -3.1319 0.9310 3.8760 C 0 0 0 0 0 0 -2.1560 1.5473 3.0579 C 0 0 0 0 0 0 -1.3807 2.8123 3.1408 C 0 0 0 0 0 0 -1.4170 3.8885 3.9855 C 0 0 0 0 0 0 -2.3541 4.1448 5.0838 C 0 0 0 0 0 0 -3.3421 3.5004 5.4081 O 0 0 0 0 0 0 -2.0573 5.2668 5.7440 N 0 0 0 0 0 0 -1.0431 6.0368 5.3358 C 0 0 0 0 0 0 -0.5688 7.4601 6.0404 S 0 0 0 0 0 0 -0.3308 5.2999 3.9487 S 0 0 0 0 0 0 -0.4445 2.7407 2.0047 C 0 0 0 0 0 0 0.4423 3.5364 1.6935 O 0 0 0 0 0 0 0.6129 2.7012 -2.1714 H 0 0 0 0 0 0 -1.0121 2.4978 -3.0283 H 0 0 0 0 0 0 -1.8417 1.1492 -1.1891 H 0 0 0 0 0 0 0.1568 0.1267 0.1074 H 0 0 0 0 0 0 0.9641 1.6661 0.0175 H 0 0 0 0 0 0 -1.9126 -0.8515 0.6054 H 0 0 0 0 0 0 -3.6802 -1.9010 2.0178 H 0 0 0 0 0 0 -4.4289 -0.7808 4.1076 H 0 0 0 0 0 0 -3.4771 1.3412 4.8055 H 0 0 0 0 0 0 -2.6168 5.5578 6.5282 H 0 0 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 2 0 0 0 M END > ZINC03867717 > 13.6604 > 6.35199e-05 > 1 > ZINC03867717-827 $$$$ ZINC03868792 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 5.3958 2.9270 -1.1009 C 0 0 0 0 0 0 5.3203 1.6575 -1.7232 C 0 0 0 0 0 0 4.0555 1.2450 -2.1689 C 0 0 0 0 0 0 2.9364 2.0274 -2.0207 C 0 0 0 0 0 0 2.9777 3.2898 -1.4099 C 0 0 0 0 0 0 4.2329 3.7357 -0.9274 C 0 0 0 0 0 0 4.3066 4.9921 -0.3248 N 0 0 0 0 0 0 4.7074 5.1487 0.8775 C 0 0 0 0 0 0 5.0120 4.1244 1.9162 C 0 0 0 0 0 0 4.1847 2.9859 2.0747 C 0 0 0 0 0 0 4.4596 2.0209 3.0625 C 0 0 0 0 0 0 5.5638 2.1866 3.9161 C 0 0 0 0 0 0 6.3866 3.3189 3.7820 C 0 0 0 0 0 0 6.1155 4.2865 2.7937 C 0 0 0 0 0 0 7.1729 5.6522 2.6825 Cl 0 0 0 0 0 0 5.9042 1.0077 5.1272 Cl 0 0 0 0 0 0 1.7981 1.2852 -2.6135 C 0 0 0 0 0 0 0.6298 1.6578 -2.6629 O 0 0 0 0 0 0 2.3136 0.1297 -3.0688 N 0 0 0 0 0 0 3.6353 0.0004 -2.8591 C 0 0 0 0 0 0 4.3568 -0.9445 -3.1640 O 0 0 0 0 0 0 6.3563 3.2838 -0.7576 H 0 0 0 0 0 0 6.1931 1.0347 -1.8593 H 0 0 0 0 0 0 2.0837 3.8900 -1.3139 H 0 0 0 0 0 0 4.8481 6.1776 1.2187 H 0 0 0 0 0 0 3.3245 2.8483 1.4357 H 0 0 0 0 0 0 3.8219 1.1547 3.1677 H 0 0 0 0 0 0 7.2326 3.4463 4.4412 H 0 0 0 0 0 0 1.7611 -0.5731 -3.5238 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 M END > ZINC03868792 > 8.22182 > 0.000106565 > 1 > ZINC03868792-828 $$$$ ZINC03868852 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 0.0944 0.2441 -0.4221 C 0 0 0 0 0 0 1.2646 -0.5187 -0.2014 C 0 0 0 0 0 0 2.2555 0.0279 0.6281 C 0 0 0 0 0 0 2.1088 1.2697 1.2093 C 0 0 0 0 0 0 0.9585 2.0476 1.0063 C 0 0 0 0 0 0 -0.0719 1.5200 0.1894 C 0 0 0 0 0 0 -1.3098 2.3342 -0.0476 C 0 0 0 0 0 0 -1.2625 3.5605 -0.1059 O 0 0 0 0 0 0 -2.4436 1.6221 -0.1063 N 0 0 0 0 0 0 -3.6751 2.1522 -0.3214 N 0 0 0 0 0 0 -4.7295 1.4087 -0.2725 C 0 0 0 0 0 0 -4.8947 -0.0227 0.0234 C 0 0 0 0 0 0 -3.9836 -1.0450 0.3644 C 0 0 0 0 0 0 -4.4901 -2.3448 0.5872 C 0 0 0 0 0 0 -5.8755 -2.6131 0.4755 C 0 0 0 0 0 0 -6.7826 -1.5839 0.1407 C 0 0 0 0 0 0 -6.2561 -0.2997 -0.0778 C 0 0 0 0 0 0 -6.9474 0.8685 -0.4105 N 0 0 0 0 0 0 -6.1079 1.9032 -0.5348 C 0 0 0 0 0 0 -6.4318 3.0525 -0.8211 O 0 0 0 0 0 0 -3.4033 -3.6169 0.9997 Cl 0 0 0 0 0 0 3.2088 1.5577 1.9494 O 0 0 0 0 0 0 4.0656 0.4537 1.8098 C 0 0 0 0 0 0 3.4522 -0.5032 0.9839 O 0 0 0 0 0 0 -0.6637 -0.1531 -1.0810 H 0 0 0 0 0 0 1.4030 -1.4862 -0.6612 H 0 0 0 0 0 0 0.8638 3.0226 1.4637 H 0 0 0 0 0 0 -2.3911 0.6268 0.0164 H 0 0 0 0 0 0 -2.9252 -0.8720 0.4665 H 0 0 0 0 0 0 -6.2408 -3.6149 0.6513 H 0 0 0 0 0 0 -7.8417 -1.7827 0.0582 H 0 0 0 0 0 0 -7.9465 0.9269 -0.5370 H 0 0 0 0 0 0 4.2652 0.0189 2.7899 H 0 0 0 0 0 0 5.0056 0.7763 1.3603 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC03868852 > 52.2944 > 0.000160748 > 1 > ZINC03868852-829 $$$$ ZINC03868853 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 2.3647 -0.2973 -0.5533 C 0 0 0 0 0 0 3.5373 -1.0841 -0.4775 C 0 0 0 0 0 0 4.7161 -0.4627 -0.0387 C 0 0 0 0 0 0 4.7444 0.8719 0.3066 C 0 0 0 0 0 0 3.5957 1.6752 0.2407 C 0 0 0 0 0 0 2.3821 1.0798 -0.1857 C 0 0 0 0 0 0 1.1428 1.9242 -0.2777 C 0 0 0 0 0 0 1.2127 3.1391 -0.4609 O 0 0 0 0 0 0 -0.0105 1.2733 -0.0818 N 0 0 0 0 0 0 -1.2433 1.8461 -0.1196 N 0 0 0 0 0 0 -2.2812 1.0924 0.0238 C 0 0 0 0 0 0 -3.6672 1.5287 0.0229 C 0 0 0 0 0 0 -4.2329 2.8072 -0.1232 C 0 0 0 0 0 0 -5.6414 2.9116 -0.0788 C 0 0 0 0 0 0 -6.4472 1.7600 0.1071 C 0 0 0 0 0 0 -5.8625 0.4806 0.2524 C 0 0 0 0 0 0 -4.4604 0.4014 0.2050 C 0 0 0 0 0 0 -3.6404 -0.7291 0.3203 N 0 0 0 0 0 0 -2.3482 -0.3887 0.2199 C 0 0 0 0 0 0 -1.3865 -1.1565 0.2739 O 0 0 0 0 0 0 -6.3884 4.4552 -0.2524 Cl 0 0 0 0 0 0 6.0006 1.2162 0.6868 O 0 0 0 0 0 0 6.7715 0.0483 0.5674 C 0 0 0 0 0 0 5.9530 -0.9992 0.1136 O 0 0 0 0 0 0 1.4551 -0.7646 -0.9032 H 0 0 0 0 0 0 3.5319 -2.1286 -0.7517 H 0 0 0 0 0 0 3.6396 2.7213 0.5092 H 0 0 0 0 0 0 -0.0050 0.2724 0.0952 H 0 0 0 0 0 0 -3.6098 3.6788 -0.2644 H 0 0 0 0 0 0 -7.5224 1.8645 0.1377 H 0 0 0 0 0 0 -6.4759 -0.3976 0.3941 H 0 0 0 0 0 0 -3.9819 -1.6686 0.4567 H 0 0 0 0 0 0 7.1942 -0.2115 1.5386 H 0 0 0 0 0 0 7.5799 0.2160 -0.1451 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC03868853 > 42.313 > 0.000145264 > 1 > ZINC03868853-830 $$$$ ZINC03868855 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 2.3646 -0.2987 -0.5507 C 0 0 0 0 0 0 3.5373 -1.0850 -0.4725 C 0 0 0 0 0 0 4.7159 -0.4621 -0.0351 C 0 0 0 0 0 0 4.7439 0.8734 0.3064 C 0 0 0 0 0 0 3.5949 1.6763 0.2381 C 0 0 0 0 0 0 2.3815 1.0793 -0.1868 C 0 0 0 0 0 0 1.1421 1.9232 -0.2814 C 0 0 0 0 0 0 1.2116 3.1376 -0.4679 O 0 0 0 0 0 0 -0.0111 1.2725 -0.0839 N 0 0 0 0 0 0 -1.2441 1.8448 -0.1234 N 0 0 0 0 0 0 -2.2818 1.0911 0.0219 C 0 0 0 0 0 0 -3.6680 1.5266 0.0196 C 0 0 0 0 0 0 -4.2344 2.8044 -0.1301 C 0 0 0 0 0 0 -5.6424 2.9079 -0.0861 C 0 0 0 0 0 0 -6.4477 1.7569 0.1028 C 0 0 0 0 0 0 -5.8629 0.4780 0.2518 C 0 0 0 0 0 0 -4.4607 0.3994 0.2048 C 0 0 0 0 0 0 -3.6401 -0.7303 0.3233 N 0 0 0 0 0 0 -2.3481 -0.3896 0.2221 C 0 0 0 0 0 0 -1.3860 -1.1567 0.2783 O 0 0 0 0 0 0 -6.2294 4.1181 -0.2258 F 0 0 0 0 0 0 5.9999 1.2191 0.6859 O 0 0 0 0 0 0 6.7711 0.0511 0.5699 C 0 0 0 0 0 0 5.9529 -0.9979 0.1188 O 0 0 0 0 0 0 1.4551 -0.7673 -0.8995 H 0 0 0 0 0 0 3.5323 -2.1303 -0.7439 H 0 0 0 0 0 0 3.6384 2.7231 0.5038 H 0 0 0 0 0 0 -0.0053 0.2722 0.0959 H 0 0 0 0 0 0 -3.6142 3.6775 -0.2737 H 0 0 0 0 0 0 -7.5223 1.8645 0.1325 H 0 0 0 0 0 0 -6.4762 -0.3998 0.3958 H 0 0 0 0 0 0 -3.9811 -1.6696 0.4623 H 0 0 0 0 0 0 7.1937 -0.2059 1.5419 H 0 0 0 0 0 0 7.5796 0.2170 -0.1430 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC03868855 > 40.8625 > 0.00013423 > 1 > ZINC03868855-831 $$$$ ZINC03868912 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.0181 -12.9642 1.1365 C 0 0 0 0 0 0 1.0314 -11.9498 2.1290 O 0 0 0 0 0 0 0.7484 -10.6556 1.7436 C 0 0 0 0 0 0 0.4340 -10.2767 0.4150 C 0 0 0 0 0 0 0.1560 -8.9315 0.1033 C 0 0 0 0 0 0 0.1848 -7.9364 1.1045 C 0 0 0 0 0 0 0.4989 -8.3154 2.4262 C 0 0 0 0 0 0 0.7765 -9.6582 2.7422 C 0 0 0 0 0 0 1.0731 -9.9909 4.0220 F 0 0 0 0 0 0 -0.1033 -6.5318 0.7852 C 0 0 0 0 0 0 -0.0680 -5.4380 1.6166 C 0 0 0 0 0 0 -0.4197 -4.3511 0.8342 N 0 0 0 0 0 0 -0.5818 -3.0144 1.0094 C 0 0 0 0 0 0 -0.9463 -2.3164 -0.1126 C 0 0 0 0 0 0 -1.0843 -3.4814 -1.4191 S 0 0 0 0 0 0 -0.6420 -4.8673 -0.4245 C 0 0 0 0 0 0 -0.4733 -6.1584 -0.5106 N 0 0 0 0 0 0 -1.2221 -0.8461 -0.3050 C 0 0 0 0 0 0 -0.3290 0.0908 0.5215 C 0 0 0 0 0 0 -0.3085 -0.0726 1.7635 O 0 0 0 0 0 0 1.2644 -13.9205 1.5975 H 0 0 0 0 0 0 0.0322 -13.0627 0.6803 H 0 0 0 0 0 0 1.7598 -12.7721 0.3600 H 0 0 0 0 0 0 0.3985 -10.9964 -0.3873 H 0 0 0 0 0 0 -0.0810 -8.6622 -0.9162 H 0 0 0 0 0 0 0.5288 -7.5783 3.2129 H 0 0 0 0 0 0 0.1679 -5.3086 2.6596 H 0 0 0 0 0 0 -0.4072 -2.5466 1.9706 H 0 0 0 0 0 0 -2.2556 -0.6287 -0.0401 H 0 0 0 0 0 0 -1.1114 -0.5831 -1.3569 H 0 0 0 0 0 0 0.3006 0.9719 -0.1024 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03868912 > 11.7076 > 0.000106123 > 1 > ZINC03868912-832 $$$$ ZINC03868912 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.1354 -12.9144 1.0532 C 0 0 0 0 0 0 1.0719 -11.9395 2.0836 O 0 0 0 0 0 0 0.7637 -10.6400 1.7425 C 0 0 0 0 0 0 0.4896 -10.2110 0.4199 C 0 0 0 0 0 0 0.1805 -8.8620 0.1539 C 0 0 0 0 0 0 0.1400 -7.9159 1.2020 C 0 0 0 0 0 0 0.4104 -8.3436 2.5177 C 0 0 0 0 0 0 0.7192 -9.6899 2.7850 C 0 0 0 0 0 0 0.9736 -10.0667 4.0600 F 0 0 0 0 0 0 -0.1812 -6.5099 0.9480 C 0 0 0 0 0 0 -0.8091 -5.5630 1.7534 C 0 0 0 0 0 0 -0.8507 -4.3558 1.0389 N 0 0 0 0 0 0 -1.2690 -3.0633 1.1597 C 0 0 0 0 0 0 -0.9934 -2.2727 0.0658 C 0 0 0 0 0 0 -0.1892 -3.2576 -1.1545 S 0 0 0 0 0 0 -0.2416 -4.6764 -0.1343 C 0 0 0 0 0 0 -1.2230 -0.8118 -0.1389 C 0 0 0 0 0 0 0.1157 -0.1402 -0.4047 C 0 0 0 0 0 0 0.5470 -0.2099 -1.5747 O 0 0 0 0 0 0 1.3959 -13.8794 1.4881 H 0 0 0 0 0 0 0.1735 -13.0288 0.5518 H 0 0 0 0 0 0 1.9016 -12.6682 0.3169 H 0 0 0 0 0 0 0.5053 -10.9030 -0.4084 H 0 0 0 0 0 0 -0.0414 -8.5737 -0.8631 H 0 0 0 0 0 0 0.3951 -7.6455 3.3411 H 0 0 0 0 0 0 -1.2169 -5.6357 2.7532 H 0 0 0 0 0 0 -1.7243 -2.6922 2.0680 H 0 0 0 0 0 0 -1.6857 -0.3547 0.7352 H 0 0 0 0 0 0 -1.8820 -0.6381 -0.9891 H 0 0 0 0 0 0 0.7253 0.2954 0.5919 O 0 5 0 0 0 0 0.1819 -5.9244 -0.2551 N 0 3 0 0 0 0 0.6946 -6.3289 -1.0277 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 31 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 31 32 1 0 0 0 M CHG 2 30 -1 31 1 M END > ZINC03868912 > -8.21891 > 0.000117267 > 1 > ZINC03868912-833 $$$$ ZINC03868919 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.8761 -12.3854 3.4890 C 0 0 0 0 0 0 1.0186 -11.9317 2.1511 O 0 0 0 0 0 0 0.7233 -10.6136 1.8776 C 0 0 0 0 0 0 0.2977 -9.6744 2.8478 C 0 0 0 0 0 0 0.0185 -8.3460 2.4737 C 0 0 0 0 0 0 0.1503 -7.9273 1.1341 C 0 0 0 0 0 0 0.5866 -8.8607 0.1615 C 0 0 0 0 0 0 0.8641 -10.1892 0.5418 C 0 0 0 0 0 0 0.8275 -8.4169 -1.4930 Cl 0 0 0 0 0 0 -0.1601 -6.5319 0.8170 C 0 0 0 0 0 0 0.3673 -5.4007 1.3896 C 0 0 0 0 0 0 -0.2801 -4.3356 0.7868 N 0 0 0 0 0 0 -0.2485 -2.9811 0.8731 C 0 0 0 0 0 0 -1.1133 -2.3196 0.0400 C 0 0 0 0 0 0 -1.9848 -3.5448 -0.8684 S 0 0 0 0 0 0 -1.1653 -4.9053 -0.1044 C 0 0 0 0 0 0 -1.1489 -6.2105 -0.1154 N 0 0 0 0 0 0 -1.3775 -0.8441 -0.1379 C 0 0 0 0 0 0 -0.1900 0.0788 0.1773 C 0 0 0 0 0 0 0.3545 -0.0333 1.3002 O 0 0 0 0 0 0 -0.1530 -12.2850 3.8364 H 0 0 0 0 0 0 1.1394 -13.4418 3.5403 H 0 0 0 0 0 0 1.5412 -11.8468 4.1653 H 0 0 0 0 0 0 0.1750 -9.9446 3.8852 H 0 0 0 0 0 0 -0.3116 -7.6360 3.2180 H 0 0 0 0 0 0 1.1964 -10.8925 -0.2066 H 0 0 0 0 0 0 1.1231 -5.2402 2.1404 H 0 0 0 0 0 0 0.4282 -2.4773 1.5525 H 0 0 0 0 0 0 -2.2027 -0.5405 0.5043 H 0 0 0 0 0 0 -1.6969 -0.6490 -1.1615 H 0 0 0 0 0 0 0.1383 0.9019 -0.7040 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03868919 > 27.0216 > 7.72992e-05 > 1 > ZINC03868919-834 $$$$ ZINC03868919 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.3179 -12.2977 3.4501 C 0 0 0 0 0 0 0.8969 -11.9375 2.1418 O 0 0 0 0 0 0 0.6219 -10.6129 1.8855 C 0 0 0 0 0 0 0.7157 -9.5775 2.8455 C 0 0 0 0 0 0 0.4137 -8.2490 2.4894 C 0 0 0 0 0 0 0.0171 -7.9214 1.1750 C 0 0 0 0 0 0 -0.0806 -8.9599 0.2129 C 0 0 0 0 0 0 0.2216 -10.2866 0.5760 C 0 0 0 0 0 0 -0.5796 -8.6525 -1.4147 Cl 0 0 0 0 0 0 -0.2803 -6.5150 0.8730 C 0 0 0 0 0 0 -0.9759 -5.5652 1.6181 C 0 0 0 0 0 0 -0.9339 -4.3532 0.9122 N 0 0 0 0 0 0 -1.3487 -3.0578 1.0013 C 0 0 0 0 0 0 -0.9529 -2.2623 -0.0506 C 0 0 0 0 0 0 -0.0408 -3.2435 -1.1927 S 0 0 0 0 0 0 -0.2113 -4.6706 -0.1955 C 0 0 0 0 0 0 -1.1222 -0.7948 -0.2498 C 0 0 0 0 0 0 0.2347 -0.1336 -0.0684 C 0 0 0 0 0 0 1.0396 -0.2532 -1.0161 O 0 0 0 0 0 0 0.5525 -12.0689 4.1928 H 0 0 0 0 0 0 1.5001 -13.3718 3.4862 H 0 0 0 0 0 0 2.2480 -11.7970 3.7223 H 0 0 0 0 0 0 1.0201 -9.7769 3.8624 H 0 0 0 0 0 0 0.5027 -7.4755 3.2386 H 0 0 0 0 0 0 0.1431 -11.0721 -0.1618 H 0 0 0 0 0 0 -1.4805 -5.6383 2.5723 H 0 0 0 0 0 0 -1.8819 -2.6833 1.8651 H 0 0 0 0 0 0 -1.8312 -0.3737 0.4623 H 0 0 0 0 0 0 -1.4914 -0.5770 -1.2516 H 0 0 0 0 0 0 0.4692 0.3523 1.0559 O 0 5 0 0 0 0 0.2096 -5.9220 -0.2813 N 0 3 0 0 0 0 0.7526 -6.3457 -1.0243 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 16 31 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 31 32 1 0 0 0 M CHG 2 30 -1 31 1 M END > ZINC03868919 > -6.01553 > 0.000193095 > 1 > ZINC03868919-835 $$$$ ZINC03868937 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.6884 1.4470 -0.7137 C 0 0 0 0 0 0 -0.5268 -0.0489 -0.4387 C 0 0 0 0 0 0 0.5356 -0.5320 -1.2453 O 0 0 0 0 0 0 0.7357 -1.8955 -1.3192 C 0 0 0 0 0 0 0.1814 -2.8107 -0.3885 C 0 0 0 0 0 0 0.4227 -4.1923 -0.5090 C 0 0 0 0 0 0 1.2248 -4.6771 -1.5565 C 0 0 0 0 0 0 1.7841 -3.7777 -2.4812 C 0 0 0 0 0 0 1.5412 -2.3905 -2.3747 C 0 0 0 0 0 0 2.1339 -1.4721 -3.3552 C 0 0 0 0 0 0 2.9092 -0.3713 -3.1002 C 0 0 0 0 0 0 3.3476 0.3618 -4.6285 S 0 0 0 0 0 0 2.4754 -0.8180 -5.5996 C 0 0 0 0 0 0 1.9041 -1.6905 -4.6896 N 0 0 0 0 0 0 1.2100 -2.6014 -5.4603 C 0 0 0 0 0 0 1.4221 -2.2324 -6.7631 C 0 0 0 0 0 0 2.2296 -1.0901 -6.8482 N 0 0 0 0 0 0 0.8422 -2.9925 -7.9147 C 0 0 0 0 0 0 0.1506 -4.0057 -7.6575 O 0 0 0 0 0 0 0.2267 1.9887 -0.4747 H 0 0 0 0 0 0 -0.9158 1.6236 -1.7655 H 0 0 0 0 0 0 -1.4977 1.8699 -0.1190 H 0 0 0 0 0 0 -0.3039 -0.2070 0.6172 H 0 0 0 0 0 0 -1.4567 -0.5685 -0.6763 H 0 0 0 0 0 0 -0.4338 -2.4751 0.4310 H 0 0 0 0 0 0 -0.0097 -4.8811 0.2016 H 0 0 0 0 0 0 1.4094 -5.7368 -1.6577 H 0 0 0 0 0 0 2.3976 -4.1573 -3.2867 H 0 0 0 0 0 0 3.2207 0.0408 -2.1545 H 0 0 0 0 0 0 0.6309 -3.4234 -5.0756 H 0 0 0 0 0 0 1.0548 -2.6170 -9.0879 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03868937 > 14.8614 > 9.11622e-05 > 1 > ZINC03868937-836 $$$$ ZINC03868937 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.5899 1.5063 -0.5530 C 0 0 0 0 0 0 -0.4527 0.0017 -0.3143 C 0 0 0 0 0 0 0.4795 -0.5142 -1.2545 O 0 0 0 0 0 0 0.6727 -1.8808 -1.3077 C 0 0 0 0 0 0 0.1529 -2.7789 -0.3410 C 0 0 0 0 0 0 0.3929 -4.1618 -0.4435 C 0 0 0 0 0 0 1.1602 -4.6662 -1.5072 C 0 0 0 0 0 0 1.6825 -3.7855 -2.4707 C 0 0 0 0 0 0 1.4366 -2.3968 -2.3850 C 0 0 0 0 0 0 1.9875 -1.4930 -3.4021 C 0 0 0 0 0 0 2.6650 -0.3134 -3.1948 C 0 0 0 0 0 0 3.1032 0.3934 -4.7440 S 0 0 0 0 0 0 2.3508 -0.9151 -5.6233 C 0 0 0 0 0 0 1.8153 -1.7998 -4.7249 N 0 0 0 0 0 0 1.2296 -2.7727 -5.5552 C 0 0 0 0 0 0 1.4876 -2.3825 -6.8537 C 0 0 0 0 0 0 1.1289 -3.0083 -8.1259 C 0 0 0 0 0 0 0.4925 -4.0776 -8.1037 O 0 0 0 0 0 0 0.3653 2.0142 -0.4215 H 0 0 0 0 0 0 -0.9448 1.7100 -1.5636 H 0 0 0 0 0 0 -1.3019 1.9471 0.1451 H 0 0 0 0 0 0 -0.1057 -0.1774 0.7044 H 0 0 0 0 0 0 -1.4254 -0.4785 -0.4354 H 0 0 0 0 0 0 -0.4345 -2.4338 0.4959 H 0 0 0 0 0 0 -0.0099 -4.8369 0.2982 H 0 0 0 0 0 0 1.3496 -5.7279 -1.5835 H 0 0 0 0 0 0 2.2808 -4.1861 -3.2767 H 0 0 0 0 0 0 2.9020 0.1683 -2.2584 H 0 0 0 0 0 0 0.6853 -3.6419 -5.2142 H 0 0 0 0 0 0 1.5015 -2.4078 -9.1573 O 0 5 0 0 0 0 2.1904 -1.2133 -6.9037 N 0 3 0 0 0 0 2.4436 -0.8024 -7.7981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 31 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 31 32 1 0 0 0 M CHG 2 30 -1 31 1 M END > ZINC03868937 > -48.0226 > 7.40667e-05 > 1 > ZINC03868937-837 $$$$ ZINC03868947 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 -3.8073 2.5418 0.4505 C 0 0 0 0 0 0 -2.6356 2.4754 1.2494 O 0 0 0 0 0 0 -1.4185 2.4037 0.6101 C 0 0 0 0 0 0 -1.2512 2.4368 -0.7996 C 0 0 0 0 0 0 0.0349 2.3591 -1.3794 C 0 0 0 0 0 0 1.1881 2.2454 -0.5718 C 0 0 0 0 0 0 2.6020 2.1500 -0.7743 C 0 0 0 0 0 0 3.1638 2.0500 0.4777 C 0 0 0 0 0 0 2.2098 2.1007 1.4632 O 0 0 0 0 0 0 0.9898 2.2128 0.8298 C 0 0 0 0 0 0 -0.2779 2.2915 1.4271 C 0 0 0 0 0 0 4.5455 1.9254 0.9237 C 0 0 0 0 0 0 5.1073 2.4662 2.0475 C 0 0 0 0 0 0 6.7909 1.9894 2.0945 S 0 0 0 0 0 0 6.7085 1.0467 0.6089 C 0 0 0 0 0 0 5.3981 1.1545 0.1733 N 0 0 0 0 0 0 5.3459 0.3889 -0.9757 C 0 0 0 0 0 0 6.6132 -0.0949 -1.1661 C 0 0 0 0 0 0 7.4805 0.3236 -0.1489 N 0 0 0 0 0 0 6.9685 -0.9563 -2.3368 C 0 0 0 0 0 0 6.0637 -1.2141 -3.1651 O 0 0 0 0 0 0 -3.8199 3.4436 -0.1630 H 0 0 0 0 0 0 -3.9018 1.6650 -0.1916 H 0 0 0 0 0 0 -4.6831 2.5718 1.0984 H 0 0 0 0 0 0 -2.0977 2.5199 -1.4642 H 0 0 0 0 0 0 0.1464 2.3810 -2.4528 H 0 0 0 0 0 0 3.1190 2.1473 -1.7232 H 0 0 0 0 0 0 -0.3704 2.2604 2.5004 H 0 0 0 0 0 0 4.6577 3.0827 2.8085 H 0 0 0 0 0 0 4.4701 0.2243 -1.5788 H 0 0 0 0 0 0 8.1332 -1.3890 -2.4702 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 28 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03868947 > -0.0218621 > 0.000123328 > 1 > ZINC03868947-838 $$$$ ZINC03868947 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -3.6037 1.6103 0.1929 C 0 0 0 0 0 0 -2.3273 1.0724 0.5055 O 0 0 0 0 0 0 -1.2151 1.8383 0.2421 C 0 0 0 0 0 0 -1.2552 3.1550 -0.2872 C 0 0 0 0 0 0 -0.0652 3.8777 -0.5282 C 0 0 0 0 0 0 1.1962 3.3069 -0.2485 C 0 0 0 0 0 0 2.5712 3.7051 -0.3485 C 0 0 0 0 0 0 3.3064 2.6314 0.0936 C 0 0 0 0 0 0 2.5066 1.5929 0.4900 O 0 0 0 0 0 0 1.2034 1.9913 0.2775 C 0 0 0 0 0 0 0.0348 1.2574 0.5257 C 0 0 0 0 0 0 4.7470 2.4803 0.2399 C 0 0 0 0 0 0 5.6656 3.4256 0.6264 C 0 0 0 0 0 0 7.2694 2.7026 0.6157 S 0 0 0 0 0 0 6.6441 1.1596 0.0815 C 0 0 0 0 0 0 5.2848 1.2566 -0.0562 N 0 0 0 0 0 0 4.9209 -0.0335 -0.4857 C 0 0 0 0 0 0 6.0910 -0.7622 -0.5625 C 0 0 0 0 0 0 6.3318 -2.1511 -0.9533 C 0 0 0 0 0 0 5.3612 -2.8540 -1.2882 O 0 0 0 0 0 0 -3.8083 2.5122 0.7712 H 0 0 0 0 0 0 -3.6925 1.8336 -0.8711 H 0 0 0 0 0 0 -4.3725 0.8786 0.4410 H 0 0 0 0 0 0 -2.1948 3.6349 -0.5184 H 0 0 0 0 0 0 -0.1225 4.8766 -0.9326 H 0 0 0 0 0 0 2.9278 4.6529 -0.7184 H 0 0 0 0 0 0 0.0936 0.2572 0.9264 H 0 0 0 0 0 0 5.5053 4.4528 0.9130 H 0 0 0 0 0 0 3.9113 -0.3571 -0.6997 H 0 0 0 0 0 0 7.5235 -2.5292 -0.9222 O 0 5 0 0 0 0 7.1777 -0.0177 -0.2054 N 0 3 0 0 0 0 8.1066 -0.4308 -0.2157 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 11 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 31 32 1 0 0 0 M CHG 2 30 -1 31 1 M END > ZINC03868947 > -63.7415 > 7.20512e-05 > 1 > ZINC03868947-839 $$$$ ZINC03871189 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.8722 2.3449 -1.6202 C 0 0 0 0 0 0 -3.9257 3.0547 -0.2572 C 0 0 2 0 0 0 -3.6829 2.3314 0.5203 H 0 0 0 0 0 0 -5.3214 3.5731 0.0504 C 0 0 0 0 0 0 -6.0313 3.0946 1.1766 C 0 0 0 0 0 0 -7.3122 3.6269 1.4178 C 0 0 0 0 0 0 -8.2333 3.3406 2.4520 C 0 0 0 0 0 0 -9.2765 4.1805 2.1281 C 0 0 0 0 0 0 -9.0552 4.9430 0.9890 O 0 0 0 0 0 0 -7.7987 4.5906 0.5339 C 0 0 0 0 0 0 -7.0453 5.0270 -0.5671 C 0 0 0 0 0 0 -5.8171 4.5104 -0.7982 N 0 0 0 0 0 0 -2.7421 4.4372 -0.1438 S 0 0 0 0 0 0 -1.1743 3.6243 0.0655 C 0 0 0 0 0 0 -0.1124 4.3853 -0.1690 N 0 0 0 0 0 0 1.0770 3.8126 -0.0055 C 0 0 0 0 0 0 1.2161 2.4860 0.3939 C 0 0 0 0 0 0 0.0243 1.7843 0.6170 C 0 0 0 0 0 0 -1.1771 2.3569 0.4532 N 0 0 0 0 0 0 0.0970 0.1351 1.1144 Cl 0 0 0 0 0 0 2.1370 4.5825 -0.2468 N 0 0 0 0 0 0 -4.1144 3.0339 -2.4299 H 0 0 0 0 0 0 -2.8833 1.9321 -1.8155 H 0 0 0 0 0 0 -4.5891 1.5248 -1.6569 H 0 0 0 0 0 0 -5.6063 2.3519 1.8351 H 0 0 0 0 0 0 -8.0952 2.6358 3.2583 H 0 0 0 0 0 0 -10.2362 4.3620 2.5902 H 0 0 0 0 0 0 -7.4176 5.7726 -1.2537 H 0 0 0 0 0 0 2.1749 2.0103 0.5295 H 0 0 0 0 0 0 3.0865 4.2628 -0.1443 H 0 0 0 0 0 0 1.9938 5.5418 -0.5260 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 13 1 0 0 0 4 12 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC03871189 > 2_R_13_4_1_3 > -157.952 > 0.000137443 > 1 > 2_R_13_4_1_3 > 2_R_13_4_1_3 > ZINC03871189-840 $$$$ ZINC03883527 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -2.4997 1.7965 -0.4456 C 0 0 0 0 0 0 -1.1215 2.2290 -0.2983 N 0 0 0 0 0 0 -0.7131 3.5552 -0.2796 C 0 0 0 0 0 0 0.6466 3.5949 -0.1267 C 0 0 0 0 0 0 1.0918 2.2429 -0.0510 C 0 0 0 0 0 0 0.0058 1.4183 -0.1498 C 0 0 0 0 0 0 -0.0266 -0.0711 -0.1087 C 0 0 0 0 0 0 1.0623 -0.6684 0.0401 O 0 0 0 0 0 0 1.3979 4.8678 -0.0521 C 0 0 0 0 0 0 0.8243 5.9590 -0.0068 O 0 0 0 0 0 0 2.8728 4.7541 0.0503 C 0 0 0 0 0 0 3.4828 5.0234 1.2956 C 0 0 0 0 0 0 4.8794 4.9149 1.4437 C 0 0 0 0 0 0 5.6747 4.5413 0.3447 C 0 0 0 0 0 0 5.0738 4.2808 -0.9011 C 0 0 0 0 0 0 3.6772 4.3891 -1.0581 C 0 0 0 0 0 0 3.0053 4.1031 -2.6269 Cl 0 0 0 0 0 0 7.3864 4.4175 0.5224 Cl 0 0 0 0 0 0 -2.7971 1.2180 0.4296 H 0 0 0 0 0 0 -3.1630 2.6542 -0.5474 H 0 0 0 0 0 0 -2.5927 1.1677 -1.3316 H 0 0 0 0 0 0 -1.4261 4.3607 -0.3749 H 0 0 0 0 0 0 2.1007 1.8774 0.0717 H 0 0 0 0 0 0 2.8724 5.3036 2.1428 H 0 0 0 0 0 0 5.3405 5.1138 2.4002 H 0 0 0 0 0 0 5.6864 3.9994 -1.7445 H 0 0 0 0 0 0 -1.1136 -0.6829 -0.2143 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 M CHG 1 27 -1 M END > ZINC03883527 > 23.9908 > 8.09984e-05 > 1 > ZINC03883527-841 $$$$ ZINC03889105 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.0426 -4.9576 -0.3240 C 0 0 0 0 0 0 -1.4815 -4.4678 -0.3408 C 0 0 0 0 0 0 -2.5254 -5.4152 -0.4145 C 0 0 0 0 0 0 -3.8689 -4.9970 -0.4321 C 0 0 0 0 0 0 -4.1763 -3.6259 -0.3758 C 0 0 0 0 0 0 -3.1412 -2.6753 -0.3021 C 0 0 0 0 0 0 -1.7874 -3.0851 -0.2839 C 0 0 0 0 0 0 -0.7815 -2.1874 -0.2135 N 0 0 0 0 0 0 -0.9546 -0.8613 -0.1556 N 0 0 0 0 0 0 0.0298 -0.0183 -0.0884 C 0 0 0 0 0 0 1.4570 -0.2302 -0.0588 C 0 0 0 0 0 0 2.0654 0.8969 0.0114 N 0 0 0 0 0 0 1.1463 1.9231 0.0344 N 0 0 0 0 0 0 -0.1209 1.4332 -0.0239 C 0 0 0 0 0 0 -1.2076 2.0188 -0.0264 O 0 0 0 0 0 0 1.5572 3.2388 0.1080 C 0 0 0 0 0 0 0.6807 4.6515 0.1505 S 0 0 0 0 0 0 2.8995 3.3626 0.1511 N 0 0 0 0 0 0 2.1547 -1.5636 -0.1025 C 0 0 0 0 0 0 0.4554 -4.6436 0.5936 H 0 0 0 0 0 0 0.0068 -6.0456 -0.3740 H 0 0 0 0 0 0 0.5046 -4.5598 -1.1789 H 0 0 0 0 0 0 -2.3033 -6.4714 -0.4583 H 0 0 0 0 0 0 -4.6637 -5.7270 -0.4886 H 0 0 0 0 0 0 -5.2057 -3.2989 -0.3889 H 0 0 0 0 0 0 -3.4004 -1.6270 -0.2597 H 0 0 0 0 0 0 0.1390 -2.5977 -0.2073 H 0 0 0 0 0 0 3.4680 2.5307 0.1276 H 0 0 0 0 0 0 3.2867 4.2923 0.2059 H 0 0 0 0 0 0 1.9172 -2.0976 -1.0230 H 0 0 0 0 0 0 3.2372 -1.4377 -0.0665 H 0 0 0 0 0 0 1.8680 -2.1814 0.7490 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03889105 > 53.6798 > 6.88476e-05 > 1 > ZINC03889105-842 $$$$ ZINC03889106 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.3392 -2.2661 -0.0271 C 0 0 0 0 0 0 -4.4510 -1.2283 -0.0080 C 0 0 0 0 0 0 -5.7953 -1.6581 -0.0077 C 0 0 0 0 0 0 -6.8438 -0.7194 0.0099 C 0 0 0 0 0 0 -6.5525 0.6568 0.0272 C 0 0 0 0 0 0 -5.2139 1.0927 0.0270 C 0 0 0 0 0 0 -4.1545 0.1565 0.0095 C 0 0 0 0 0 0 -2.8658 0.5518 0.0090 N 0 0 0 0 0 0 -2.4335 1.8125 0.0241 N 0 0 0 0 0 0 -1.1583 2.0442 0.0215 C 0 0 0 0 0 0 -0.5743 3.3468 0.0365 C 0 0 0 0 0 0 0.7062 3.2607 0.0295 N 0 0 0 0 0 0 1.0812 1.9321 0.0097 N 0 0 0 0 0 0 -0.0130 1.1239 0.0038 C 0 0 0 0 0 0 -0.1071 -0.1105 -0.0126 O 0 0 0 0 0 0 2.4133 1.5721 -0.0012 C 0 0 0 0 0 0 3.1311 0.0717 -0.0249 S 0 0 0 0 0 0 3.2390 2.6381 0.0095 N 0 0 0 0 0 0 -1.3727 4.6201 0.0575 C 0 0 0 0 0 0 -2.7077 -2.1648 0.8562 H 0 0 0 0 0 0 -3.7381 -3.2804 -0.0391 H 0 0 0 0 0 0 -2.7158 -2.1408 -0.9132 H 0 0 0 0 0 0 -6.0298 -2.7125 -0.0209 H 0 0 0 0 0 0 -7.8707 -1.0555 0.0100 H 0 0 0 0 0 0 -7.3544 1.3799 0.0407 H 0 0 0 0 0 0 -5.0088 2.1524 0.0405 H 0 0 0 0 0 0 -2.1754 -0.2007 -0.0044 H 0 0 0 0 0 0 2.8404 3.5642 0.0239 H 0 0 0 0 0 0 4.2333 2.4683 0.0027 H 0 0 0 0 0 0 -0.7219 5.4944 0.0664 H 0 0 0 0 0 0 -2.0160 4.6867 -0.8206 H 0 0 0 0 0 0 -2.0079 4.6627 0.9428 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03889106 > 45.1305 > 8.06308e-05 > 1 > ZINC03889106-843 $$$$ ZINC03889295 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -8.3435 4.4684 -0.6861 C 0 0 0 0 0 0 -6.8659 4.6189 -0.5609 C 0 0 0 0 0 0 -6.0782 5.7331 -0.4966 C 0 0 0 0 0 0 -4.7505 5.2262 -0.3840 C 0 0 0 0 0 0 -4.7185 3.8934 -0.3770 N 0 0 0 0 0 0 -6.0149 3.5383 -0.4862 N 0 0 0 0 0 0 -6.3023 2.5680 -0.5091 H 0 0 0 0 0 0 -3.5703 6.1531 -0.2881 C 0 0 0 0 0 0 -3.6923 7.3794 -0.2862 O 0 0 0 0 0 0 -2.4089 5.4956 -0.2058 N 0 0 0 0 0 0 -1.1754 6.0646 -0.1425 N 0 0 0 0 0 0 -0.1312 5.3104 -0.0819 C 0 0 0 0 0 0 -0.1312 3.8315 -0.1044 C 0 0 0 0 0 0 -0.5133 3.1038 -1.2640 C 0 0 0 0 0 0 -0.5075 1.6952 -1.2492 C 0 0 0 0 0 0 -0.1124 0.9954 -0.0955 C 0 0 0 0 0 0 0.2864 1.7080 1.0490 C 0 0 0 0 0 0 0.2832 3.1167 1.0492 C 0 0 0 0 0 0 0.7888 3.9284 2.4922 Cl 0 0 0 0 0 0 -0.9768 3.8901 -2.7345 Cl 0 0 0 0 0 0 -8.7534 3.9271 0.1666 H 0 0 0 0 0 0 -8.8301 5.4431 -0.7285 H 0 0 0 0 0 0 -8.6038 3.9253 -1.5948 H 0 0 0 0 0 0 -6.3835 6.7694 -0.5253 H 0 0 0 0 0 0 -2.4765 4.4881 -0.2278 H 0 0 0 0 0 0 0.8391 5.7976 0.0182 H 0 0 0 0 0 0 -0.8043 1.1506 -2.1344 H 0 0 0 0 0 0 -0.1090 -0.0854 -0.0907 H 0 0 0 0 0 0 0.5970 1.1737 1.9356 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 M END > ZINC03889295 > 40.5854 > 7.7404e-05 > 1 > ZINC03889295-844 $$$$ ZINC03889828 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 1.1400 1.7005 0.1217 C 0 0 0 0 0 0 0.0056 1.0785 -0.4342 C 0 0 0 0 0 0 -1.2094 1.7847 -0.5322 C 0 0 0 0 0 0 -1.2962 3.1167 -0.0696 C 0 0 0 0 0 0 -0.1526 3.7396 0.4773 C 0 0 0 0 0 0 1.0610 3.0310 0.5759 C 0 0 0 0 0 0 -2.5665 3.8544 -0.1889 C 0 0 0 0 0 0 -2.6958 5.1808 -0.2983 C 0 0 0 0 0 0 -4.3674 5.7161 -0.3305 S 0 0 0 0 0 0 -4.9116 3.9894 -0.1319 C 0 0 0 0 0 0 -6.1297 3.5622 -0.0483 N 0 0 0 0 0 0 -6.2030 2.1319 0.1112 N 0 0 0 0 0 0 -7.4286 1.7196 0.1900 C 0 0 0 0 0 0 -7.8229 0.2719 0.3606 C 0 0 0 0 0 0 -9.6201 0.1319 0.4241 S 0 0 0 0 0 0 -9.8072 1.9045 0.2338 C 0 0 0 0 0 0 -10.8983 2.4626 0.2017 O 0 0 0 0 0 0 -8.5715 2.4984 0.1351 N 0 0 0 0 0 0 -3.7740 3.2020 -0.0783 N 0 0 0 0 0 0 -3.8272 2.2098 0.0843 H 0 0 0 0 0 0 2.0721 1.1585 0.1961 H 0 0 0 0 0 0 0.0695 0.0605 -0.7908 H 0 0 0 0 0 0 -2.0658 1.3009 -0.9779 H 0 0 0 0 0 0 -0.1993 4.7575 0.8356 H 0 0 0 0 0 0 1.9321 3.5088 1.0006 H 0 0 0 0 0 0 -1.8930 5.8995 -0.3650 H 0 0 0 0 0 0 -7.4381 -0.3150 -0.4731 H 0 0 0 0 0 0 -7.3912 -0.1212 1.2808 H 0 0 0 0 0 0 -8.5189 3.4981 0.0234 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 19 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 M END > ZINC03889828 > -32.6169 > 0.00012917 > 1 > ZINC03889828-845 $$$$ ZINC03890104 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.0037 4.2070 0.5614 C 0 0 0 0 0 0 -1.2134 3.3932 0.1685 C 0 0 0 0 0 0 -1.1605 2.1547 -0.2134 N 0 0 0 0 0 0 0.0248 1.4534 -0.3271 N 0 0 0 0 0 0 0.7296 1.5884 -1.4934 C 0 0 0 0 0 0 0.4057 2.3866 -2.3788 O 0 0 0 0 0 0 1.9917 0.7588 -1.7656 C 0 0 0 0 0 0 2.3188 -0.1228 -0.5637 C 0 0 0 0 0 0 3.3309 -0.8159 -0.5872 O 0 0 0 0 0 0 1.5085 -0.1419 0.4972 N 0 0 0 0 0 0 0.3720 0.5735 0.6833 C 0 0 0 0 0 0 -0.4506 0.3067 2.1170 S 0 0 0 0 0 0 -2.5439 4.0328 0.2442 C 0 0 0 0 0 0 -2.7035 5.4121 -0.0278 C 0 0 0 0 0 0 -3.9754 6.0150 0.0440 C 0 0 0 0 0 0 -5.1029 5.2470 0.3881 C 0 0 0 0 0 0 -4.9583 3.8744 0.6592 C 0 0 0 0 0 0 -3.6873 3.2710 0.5863 C 0 0 0 0 0 0 -6.6576 5.9871 0.4763 Cl 0 0 0 0 0 0 0.1637 5.0288 -0.1358 H 0 0 0 0 0 0 -0.1342 4.6312 1.5562 H 0 0 0 0 0 0 0.9281 3.6338 0.5917 H 0 0 0 0 0 0 1.8353 0.1344 -2.6449 H 0 0 0 0 0 0 2.8303 1.4236 -1.9710 H 0 0 0 0 0 0 1.7688 -0.7657 1.2463 H 0 0 0 0 0 0 -1.8580 6.0234 -0.3045 H 0 0 0 0 0 0 -4.0888 7.0680 -0.1678 H 0 0 0 0 0 0 -5.8232 3.2839 0.9241 H 0 0 0 0 0 0 -3.5950 2.2158 0.8036 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 4 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC03890104 > 1.60113 > 7.86836e-05 > 1 > ZINC03890104-846 $$$$ ZINC03890345 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.1284 2.5021 1.0076 C 0 0 0 0 0 0 3.6170 1.3575 0.1905 C 0 0 0 0 0 0 2.3477 1.1491 -0.3089 C 0 0 0 0 0 0 2.4264 -0.0475 -1.0106 N 0 0 0 0 0 0 1.7032 -0.4569 -1.5802 H 0 0 0 0 0 0 3.6765 -0.5010 -0.8935 C 0 0 0 0 0 0 4.4508 0.2936 -0.1685 N 0 0 0 0 0 0 1.0900 1.9203 -0.2547 C 0 0 0 0 0 0 1.1101 3.1465 -0.1819 O 0 0 0 0 0 0 -0.0353 1.1908 -0.2206 N 0 0 0 0 0 0 -1.2867 1.7182 -0.1778 N 0 0 0 0 0 0 -2.3094 0.9472 -0.0287 C 0 0 0 0 0 0 -2.2725 -0.5199 0.1520 C 0 0 0 0 0 0 -2.8196 -1.3596 -0.8526 C 0 0 0 0 0 0 -2.7996 -2.7596 -0.6973 C 0 0 0 0 0 0 -2.2454 -3.3398 0.4571 C 0 0 0 0 0 0 -1.7148 -2.5155 1.4650 C 0 0 0 0 0 0 -1.7302 -1.1139 1.3239 C 0 0 0 0 0 0 -1.0838 -0.1698 2.6217 Cl 0 0 0 0 0 0 -3.5117 -0.7148 -2.3020 Cl 0 0 0 0 0 0 3.6275 2.5477 1.9743 H 0 0 0 0 0 0 5.1995 2.4172 1.1907 H 0 0 0 0 0 0 3.9529 3.4516 0.5015 H 0 0 0 0 0 0 4.0300 -1.4125 -1.3542 H 0 0 0 0 0 0 0.0346 0.1911 -0.1456 H 0 0 0 0 0 0 -3.2965 1.4097 -0.0569 H 0 0 0 0 0 0 -3.2155 -3.3901 -1.4707 H 0 0 0 0 0 0 -2.2352 -4.4145 0.5736 H 0 0 0 0 0 0 -1.2996 -2.9583 2.3596 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 M END > ZINC03890345 > 22.1591 > 0.000119842 > 1 > ZINC03890345-847 $$$$ ZINC03891016 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.1051 -5.1188 1.4970 C 0 0 0 0 0 0 -0.1599 -4.3420 0.3097 O 0 0 0 0 0 0 0.6461 -3.2285 0.2239 C 0 0 0 0 0 0 0.5707 -2.4781 -0.9660 C 0 0 0 0 0 0 1.3535 -1.3214 -1.1410 C 0 0 0 0 0 0 2.2176 -0.8907 -0.1143 C 0 0 0 0 0 0 2.3176 -1.6473 1.0708 C 0 0 0 0 0 0 1.5340 -2.8046 1.2439 C 0 0 0 0 0 0 2.9857 0.2560 -0.2798 N 0 0 0 0 0 0 2.5458 1.4042 0.0680 C 0 0 0 0 0 0 1.2608 1.8193 0.6783 C 0 0 0 0 0 0 0.1136 1.0991 1.0749 C 0 0 0 0 0 0 -0.9683 1.8078 1.6405 C 0 0 0 0 0 0 -0.9053 3.2115 1.8058 C 0 0 0 0 0 0 0.2432 3.9298 1.4082 C 0 0 0 0 0 0 1.3056 3.1990 0.8491 C 0 0 0 0 0 0 2.5301 3.6846 0.3894 N 0 0 0 0 0 0 3.3129 2.7052 -0.0811 C 0 0 0 0 0 0 4.4427 2.8435 -0.5452 O 0 0 0 0 0 0 -2.6218 0.8074 2.2215 Br 0 0 0 0 0 0 0.8919 -5.5311 1.6579 H 0 0 0 0 0 0 -0.4010 -4.5348 2.3695 H 0 0 0 0 0 0 -0.7975 -5.9561 1.4111 H 0 0 0 0 0 0 -0.0942 -2.7981 -1.7547 H 0 0 0 0 0 0 1.2856 -0.7648 -2.0644 H 0 0 0 0 0 0 2.9955 -1.3392 1.8535 H 0 0 0 0 0 0 1.6363 -3.3514 2.1682 H 0 0 0 0 0 0 0.0414 0.0291 0.9589 H 0 0 0 0 0 0 -1.7455 3.7330 2.2409 H 0 0 0 0 0 0 0.2959 5.0019 1.5331 H 0 0 0 0 0 0 2.7971 4.6558 0.4087 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 M END > ZINC03891016 > 30.6786 > 9.09451e-05 > 1 > ZINC03891016-848 $$$$ ZINC03891820 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.0298 -4.9416 -0.3215 C 0 0 0 0 0 0 -1.4855 -4.4829 -0.3398 C 0 0 0 0 0 0 -1.7866 -3.0966 -0.2823 C 0 0 0 0 0 0 -3.1365 -2.6742 -0.2994 C 0 0 0 0 0 0 -4.1798 -3.6132 -0.3726 C 0 0 0 0 0 0 -3.8828 -4.9853 -0.4295 C 0 0 0 0 0 0 -2.5459 -5.4243 -0.4136 C 0 0 0 0 0 0 -2.2539 -7.1272 -0.4863 Cl 0 0 0 0 0 0 -0.7784 -2.1985 -0.2120 N 0 0 0 0 0 0 -0.9513 -0.8724 -0.1539 N 0 0 0 0 0 0 0.0320 -0.0278 -0.0868 C 0 0 0 0 0 0 1.4595 -0.2366 -0.0574 C 0 0 0 0 0 0 2.0652 0.8920 0.0128 N 0 0 0 0 0 0 1.1437 1.9160 0.0360 N 0 0 0 0 0 0 -0.1223 1.4230 -0.0222 C 0 0 0 0 0 0 -1.2109 2.0050 -0.0245 O 0 0 0 0 0 0 1.5511 3.2328 0.1096 C 0 0 0 0 0 0 0.6703 4.6427 0.1523 S 0 0 0 0 0 0 2.8930 3.3603 0.1526 N 0 0 0 0 0 0 2.1598 -1.5686 -0.1013 C 0 0 0 0 0 0 0.4563 -4.6073 0.5951 H 0 0 0 0 0 0 0.0874 -6.0223 -0.3695 H 0 0 0 0 0 0 0.5049 -4.5234 -1.1743 H 0 0 0 0 0 0 -3.3878 -1.6236 -0.2565 H 0 0 0 0 0 0 -5.2066 -3.2782 -0.3850 H 0 0 0 0 0 0 -4.6842 -5.7077 -0.4858 H 0 0 0 0 0 0 0.1446 -2.6050 -0.2059 H 0 0 0 0 0 0 3.4643 2.5304 0.1289 H 0 0 0 0 0 0 3.2776 4.2912 0.2073 H 0 0 0 0 0 0 1.9238 -2.1030 -1.0219 H 0 0 0 0 0 0 3.2421 -1.4402 -0.0655 H 0 0 0 0 0 0 1.8750 -2.1870 0.7503 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC03891820 > 56.7168 > 0.000125545 > 1 > ZINC03891820-849 $$$$ ZINC03892028 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -3.7574 -0.9682 0.8165 C 0 0 0 0 0 0 -2.9941 0.2011 0.6329 C 0 0 0 0 0 0 -3.6160 1.4213 0.2772 C 0 0 0 0 0 0 -5.0201 1.4420 0.1104 C 0 0 0 0 0 0 -5.7852 0.2743 0.2940 C 0 0 0 0 0 0 -5.1539 -0.9319 0.6472 C 0 0 0 0 0 0 -7.4962 0.3256 0.0853 Cl 0 0 0 0 0 0 -2.8296 2.6352 0.0817 C 0 0 0 0 0 0 -3.1534 3.9189 -0.2605 C 0 0 0 0 0 0 -1.9312 4.6487 -0.2957 C 0 0 0 0 0 0 -0.9413 3.7584 0.0166 C 0 0 0 0 0 0 -1.4867 2.5347 0.2686 O 0 0 0 0 0 0 0.4928 3.9491 0.1266 C 0 0 0 0 0 0 1.4182 3.0449 0.1616 N 0 0 0 0 0 0 1.1474 1.7216 -0.0515 N 0 0 0 0 0 0 1.5040 0.7390 0.9574 C 0 0 0 0 0 0 1.2241 -0.5257 0.1739 C 0 0 0 0 0 0 1.3318 -1.6665 0.6136 O 0 0 0 0 0 0 0.8454 -0.1832 -1.0486 N 0 0 0 0 0 0 0.8176 1.1347 -1.2232 C 0 0 0 0 0 0 0.5145 1.7053 -2.2676 O 0 0 0 0 0 0 -3.2713 -1.8944 1.0878 H 0 0 0 0 0 0 -1.9231 0.1477 0.7692 H 0 0 0 0 0 0 -5.5297 2.3545 -0.1619 H 0 0 0 0 0 0 -5.7418 -1.8266 0.7873 H 0 0 0 0 0 0 -4.1485 4.2842 -0.4635 H 0 0 0 0 0 0 -1.7923 5.6933 -0.5333 H 0 0 0 0 0 0 0.8084 4.9908 0.1882 H 0 0 0 0 0 0 0.8646 0.8076 1.8377 H 0 0 0 0 0 0 2.5541 0.8021 1.2442 H 0 0 0 0 0 0 0.6117 -0.8429 -1.7697 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 M END > ZINC03892028 > 2.22085 > 9.55554e-05 > 1 > ZINC03892028-850 $$$$ ZINC03892331 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.9757 9.8644 0.5966 C 0 0 0 0 0 0 2.5692 9.9185 0.4314 O 0 0 0 0 0 0 1.8653 8.7692 0.3673 C 0 0 0 0 0 0 2.4042 7.6633 0.4487 O 0 0 0 0 0 0 0.3832 8.9831 0.1878 C 0 0 0 0 0 0 -0.1011 10.3123 0.0586 C 0 0 0 0 0 0 -1.4691 10.5831 -0.1160 C 0 0 0 0 0 0 -2.3860 9.5242 -0.1704 C 0 0 0 0 0 0 -1.9331 8.2004 -0.0440 C 0 0 0 0 0 0 -0.5591 7.9054 0.1442 C 0 0 0 0 0 0 -0.1571 6.6156 0.2603 N 0 0 0 0 0 0 -0.9248 5.4655 0.4108 C 0 0 0 0 0 0 -0.5142 4.1902 0.2581 C 0 0 0 0 0 0 0.8213 3.7405 -0.1290 C 0 0 0 0 0 0 1.7973 4.4458 -0.3773 O 0 0 0 0 0 0 0.8763 2.4079 -0.1872 N 0 0 0 0 0 0 -0.2196 1.6869 0.0957 C 0 0 0 0 0 0 -0.3107 0.0315 0.0675 S 0 0 0 0 0 0 -1.5194 2.7643 0.4937 S 0 0 0 0 0 0 4.3858 10.8736 0.6278 H 0 0 0 0 0 0 4.2383 9.3603 1.5276 H 0 0 0 0 0 0 4.4439 9.3311 -0.2318 H 0 0 0 0 0 0 0.5713 11.1571 0.0883 H 0 0 0 0 0 0 -1.8126 11.6033 -0.2137 H 0 0 0 0 0 0 -3.4379 9.7240 -0.3138 H 0 0 0 0 0 0 -2.6717 7.4179 -0.1114 H 0 0 0 0 0 0 0.8538 6.4805 0.1910 H 0 0 0 0 0 0 -1.9412 5.6473 0.7241 H 0 0 0 0 0 0 1.7315 1.9429 -0.4404 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M END > ZINC03892331 > 16.4001 > 0.000109393 > 1 > ZINC03892331-851 $$$$ ZINC03892656 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 0.9966 -2.7718 -0.9583 C 0 0 0 0 0 0 1.9398 -1.7608 -0.6661 C 0 0 0 0 0 0 1.4672 -0.4424 -0.5551 C 0 0 0 0 0 0 0.1237 -0.1200 -0.7230 C 0 0 0 0 0 0 -0.8236 -1.1180 -1.0139 C 0 0 0 0 0 0 -0.3732 -2.4547 -1.1308 C 0 0 0 0 0 0 -1.2553 -3.4561 -1.4119 O 0 0 0 0 0 0 -0.1072 1.2216 -0.5711 O 0 0 0 0 0 0 1.1033 1.8096 -0.2916 C 0 0 0 0 0 0 1.3081 3.1269 -0.0909 C 0 0 0 0 0 0 0.3066 4.2140 -0.0698 C 0 0 0 0 0 0 -1.0799 3.9656 0.0722 C 0 0 0 0 0 0 -2.0088 5.0234 0.0627 C 0 0 0 0 0 0 -1.5672 6.3486 -0.0899 C 0 0 0 0 0 0 -0.1921 6.6078 -0.2319 C 0 0 0 0 0 0 0.7441 5.5504 -0.2381 C 0 0 0 0 0 0 2.0879 5.8152 -0.3884 O 0 0 0 0 0 0 2.4194 7.0986 -0.8281 C 0 0 0 0 0 0 1.7186 8.0901 -0.1470 O 0 0 0 0 0 0 0.3239 8.0195 -0.3994 C 0 0 0 0 0 0 -3.6918 4.6931 0.2415 Cl 0 0 0 0 0 0 2.1719 0.7988 -0.2679 C 0 0 0 0 0 0 3.3739 0.9605 -0.0583 O 0 0 0 0 0 0 1.3233 -3.7979 -1.0511 H 0 0 0 0 0 0 2.9876 -1.9884 -0.5318 H 0 0 0 0 0 0 -1.8633 -0.8559 -1.1421 H 0 0 0 0 0 0 -2.1500 -3.1691 -1.5099 H 0 0 0 0 0 0 2.3247 3.4343 0.1158 H 0 0 0 0 0 0 -1.4577 2.9652 0.2082 H 0 0 0 0 0 0 -2.2808 7.1592 -0.0926 H 0 0 0 0 0 0 3.4838 7.2496 -0.6447 H 0 0 0 0 0 0 2.2507 7.1764 -1.9043 H 0 0 0 0 0 0 -0.1956 8.6917 0.2840 H 0 0 0 0 0 0 0.1131 8.3595 -1.4143 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 22 23 2 0 0 0 M END > ZINC03892656 > 24.5714 > 6.00568e-05 > 1 > ZINC03892656-852 $$$$ ZINC03897488 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.4526 2.1083 -0.1693 C 0 0 0 0 0 0 0.3459 1.2493 -0.3077 C 0 0 0 0 0 0 -0.9638 1.7224 -0.0552 C 0 0 0 0 0 0 -1.1530 3.0725 0.3203 C 0 0 0 0 0 0 -0.0422 3.9278 0.4556 C 0 0 0 0 0 0 1.2580 3.4480 0.2130 C 0 0 0 0 0 0 2.6141 4.5014 0.3859 Cl 0 0 0 0 0 0 -2.7280 3.6996 0.6595 Cl 0 0 0 0 0 0 -2.0997 0.8933 -0.2276 N 0 0 0 0 0 0 -2.2211 -0.4166 0.0236 C 0 0 0 0 0 0 -1.3220 -1.0577 0.5779 O 0 0 0 0 0 0 -3.5777 -1.1261 -0.2511 C 0 0 2 0 0 0 -4.1757 -0.9397 0.6407 H 0 0 0 0 0 0 -3.4142 -2.6712 -0.4213 C 0 0 1 0 0 0 -3.1198 -3.2184 0.4744 H 0 0 0 0 0 0 -4.7865 -3.0491 -0.9916 C 0 0 0 0 0 0 -4.6272 -2.1501 -2.2225 C 0 0 1 0 0 0 -5.4261 -2.2156 -2.9613 H 0 0 0 0 0 0 -4.4847 -0.7743 -1.5077 C 0 0 2 0 0 0 -5.4689 -0.4838 -1.1397 H 0 0 0 0 0 0 -4.0629 0.3915 -2.4223 C 0 0 0 0 0 0 -3.8019 0.1719 -3.6232 O 0 0 0 0 0 0 -3.2716 -2.6226 -2.7111 C 0 0 0 0 0 0 -2.5495 -2.9418 -1.6374 C 0 0 0 0 0 0 2.4480 1.7385 -0.3638 H 0 0 0 0 0 0 0.5045 0.2274 -0.6203 H 0 0 0 0 0 0 -0.1933 4.9553 0.7479 H 0 0 0 0 0 0 -2.9071 1.3162 -0.7201 H 0 0 0 0 0 0 -5.6244 -2.7755 -0.3478 H 0 0 0 0 0 0 -4.8672 -4.1076 -1.2458 H 0 0 0 0 0 0 -2.9575 -2.5978 -3.7444 H 0 0 0 0 0 0 -1.5133 -3.2425 -1.6018 H 0 0 0 0 0 0 -4.0399 1.5186 -1.8784 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 23 24 2 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03897488 > 12_R_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_S_21_12_17_20 > 28.6859 > 0.000178134 > 1 > 12_R_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_S_21_12_17_20 > 12_R_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_S_21_12_17_20 > ZINC03897488-853 $$$$ ZINC03897729 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -1.1571 3.1310 0.2412 C 0 0 0 0 0 0 -2.2845 3.8488 0.6838 C 0 0 0 0 0 0 -3.5784 3.3095 0.5463 C 0 0 0 0 0 0 -3.7471 2.0302 -0.0442 C 0 0 0 0 0 0 -2.6061 1.3182 -0.4845 C 0 0 0 0 0 0 -1.3051 1.8555 -0.3474 C 0 0 0 0 0 0 -0.1241 1.0967 -0.8104 N 0 3 0 0 0 0 -0.3025 -0.0391 -1.2384 O 0 0 0 0 0 0 0.9761 1.6324 -0.7316 O 0 5 0 0 0 0 -5.1066 1.4254 -0.2501 C 0 0 0 0 0 0 -5.9864 2.0557 -0.8305 O 0 0 0 0 0 0 -5.2324 0.1898 0.2666 N 0 0 0 0 0 0 -6.3344 -0.6964 0.2079 C 0 0 0 0 0 0 -6.2844 -1.7819 1.1089 C 0 0 0 0 0 0 -7.3288 -2.7264 1.1141 C 0 0 0 0 0 0 -8.3925 -2.5682 0.2127 C 0 0 0 0 0 0 -8.3609 -1.4674 -0.6591 C 0 0 0 0 0 0 -7.3567 -0.5674 -0.6643 N 0 0 0 0 0 0 -9.9183 -3.8905 0.1724 Br 0 0 0 0 0 0 -4.9066 4.2322 1.1591 Cl 0 0 0 0 0 0 -0.1736 3.5645 0.3560 H 0 0 0 0 0 0 -2.1583 4.8218 1.1370 H 0 0 0 0 0 0 -2.7297 0.3541 -0.9582 H 0 0 0 0 0 0 -4.4378 -0.1360 0.7872 H 0 0 0 0 0 0 -5.4670 -1.9008 1.8045 H 0 0 0 0 0 0 -7.3150 -3.5609 1.7994 H 0 0 0 0 0 0 -9.1556 -1.3077 -1.3727 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC03897729 > -3.63604 > 0.000108878 > 1 > ZINC03897729-854 $$$$ ZINC03907727 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.2563 -3.0731 -0.9409 C 0 0 0 0 0 0 0.9565 -2.1755 0.0097 C 0 0 0 0 0 0 1.3445 -0.7137 -0.0440 C 0 0 0 0 0 0 0.1582 0.1245 -0.0324 N 0 0 0 0 0 0 0.1685 1.4590 0.0334 C 0 0 0 0 0 0 1.1966 2.1326 0.1074 O 0 0 0 0 0 0 -1.1955 2.0876 0.0080 C 0 0 0 0 0 0 -1.3557 3.4991 0.0637 C 0 0 0 0 0 0 -2.7094 3.6744 0.0190 C 0 0 0 0 0 0 -3.3321 2.4662 -0.0577 O 0 0 0 0 0 0 -2.3609 1.4584 -0.0643 N 0 0 0 0 0 0 -3.5360 4.8799 0.0398 C 0 0 0 0 0 0 -2.9391 6.1589 0.1194 C 0 0 0 0 0 0 -3.7321 7.3238 0.1397 C 0 0 0 0 0 0 -5.1338 7.2224 0.0805 C 0 0 0 0 0 0 -5.7411 5.9562 0.0011 C 0 0 0 0 0 0 -4.9460 4.7928 -0.0191 C 0 0 0 0 0 0 -6.2707 8.8902 0.1096 Br 0 0 0 0 0 0 1.8056 -2.7921 -1.8281 H 0 0 0 0 0 0 0.9551 -4.1064 -0.8454 H 0 0 0 0 0 0 0.4078 -2.4968 0.8844 H 0 0 0 0 0 0 1.9318 -0.5048 -0.9403 H 0 0 0 0 0 0 1.9744 -0.4796 0.8163 H 0 0 0 0 0 0 -0.7560 -0.3008 -0.1049 H 0 0 0 0 0 0 -0.5796 4.2455 0.1263 H 0 0 0 0 0 0 -1.8642 6.2534 0.1656 H 0 0 0 0 0 0 -3.2681 8.2973 0.2007 H 0 0 0 0 0 0 -6.8175 5.8800 -0.0443 H 0 0 0 0 0 0 -5.4269 3.8269 -0.0804 H 0 0 0 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03907727 > 0.857232 > 0.000108971 > 1 > ZINC03907727-855 $$$$ ZINC03909199 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.6282 8.9855 0.7141 C 0 0 0 0 0 0 -0.0124 7.7277 0.5601 O 0 0 0 0 0 0 -1.3901 7.7077 0.4364 C 0 0 0 0 0 0 -2.2051 8.8677 0.4537 C 0 0 0 0 0 0 -3.6034 8.7600 0.3214 C 0 0 0 0 0 0 -4.2035 7.4963 0.1706 C 0 0 0 0 0 0 -3.4046 6.3382 0.1520 C 0 0 0 0 0 0 -2.0026 6.4424 0.2844 C 0 0 0 0 0 0 -1.1973 5.3645 0.2726 N 0 0 0 0 0 0 -1.5932 4.0991 0.1398 N 0 0 0 0 0 0 -0.7307 3.1354 0.1418 C 0 0 0 0 0 0 0.7347 3.1435 0.2724 C 0 0 0 0 0 0 1.6781 4.1800 0.4361 C 0 0 0 0 0 0 3.0434 3.8328 0.5303 C 0 0 0 0 0 0 3.4544 2.4800 0.4623 C 0 0 0 0 0 0 2.5053 1.4471 0.2984 C 0 0 0 0 0 0 1.1525 1.8164 0.2069 C 0 0 0 0 0 0 0.0417 0.9832 0.0441 N 0 0 0 0 0 0 -1.0901 1.6968 -0.0011 C 0 0 0 0 0 0 -2.2195 1.2306 -0.1373 O 0 0 0 0 0 0 4.4233 5.2866 0.7649 Br 0 0 0 0 0 0 1.7043 8.8331 0.7977 H 0 0 0 0 0 0 0.4531 9.6304 -0.1481 H 0 0 0 0 0 0 0.2963 9.4939 1.6204 H 0 0 0 0 0 0 -1.7827 9.8537 0.5673 H 0 0 0 0 0 0 -4.2173 9.6491 0.3356 H 0 0 0 0 0 0 -5.2756 7.4112 0.0690 H 0 0 0 0 0 0 -3.8725 5.3712 0.0359 H 0 0 0 0 0 0 -0.2258 5.6185 0.3783 H 0 0 0 0 0 0 1.3938 5.2180 0.4910 H 0 0 0 0 0 0 4.5052 2.2398 0.5369 H 0 0 0 0 0 0 2.8136 0.4128 0.2458 H 0 0 0 0 0 0 0.0852 -0.0212 -0.0296 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 M END > ZINC03909199 > 53.9803 > 9.33303e-05 > 1 > ZINC03909199-856 $$$$ ZINC03909528 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 11.1306 4.0139 0.1599 C 0 0 0 0 0 0 10.1249 3.1312 -0.3128 O 0 0 0 0 0 0 8.8110 3.5367 -0.2230 C 0 0 0 0 0 0 7.8265 2.6215 -0.6394 C 0 0 0 0 0 0 6.4598 2.9566 -0.5816 C 0 0 0 0 0 0 6.0328 4.2193 -0.1088 C 0 0 0 0 0 0 7.0276 5.1315 0.3129 C 0 0 0 0 0 0 8.3968 4.8018 0.2587 C 0 0 0 0 0 0 4.5947 4.5774 -0.0655 C 0 0 0 0 0 0 4.1577 5.9143 -0.1944 C 0 0 0 0 0 0 2.8042 6.1738 -0.1396 C 0 0 0 0 0 0 1.9451 5.1268 0.0306 N 0 0 0 0 0 0 2.4302 3.7975 0.1452 C 0 0 0 0 0 0 3.7589 3.5653 0.0977 N 0 0 0 0 0 0 1.2915 3.0422 0.2850 C 0 0 0 0 0 0 0.2109 3.9427 0.2598 C 0 0 0 0 0 0 0.5711 5.1994 0.1073 N 0 0 0 0 0 0 1.2125 1.5742 0.4299 C 0 0 0 0 0 0 2.2376 0.8644 0.3975 O 0 0 0 0 0 0 2.2378 7.5805 -0.2687 C 0 0 0 0 0 0 1.5660 7.9348 0.8276 F 0 0 0 0 0 0 3.2305 8.4621 -0.4253 F 0 0 0 0 0 0 1.4433 7.6872 -1.3346 F 0 0 0 0 0 0 12.1060 3.5415 0.0451 H 0 0 0 0 0 0 11.1449 4.9432 -0.4111 H 0 0 0 0 0 0 10.9964 4.2405 1.2185 H 0 0 0 0 0 0 8.1177 1.6466 -1.0017 H 0 0 0 0 0 0 5.7225 2.2297 -0.8974 H 0 0 0 0 0 0 6.7411 6.0962 0.7012 H 0 0 0 0 0 0 9.1089 5.5375 0.5977 H 0 0 0 0 0 0 4.8623 6.7216 -0.3501 H 0 0 0 0 0 0 -0.8315 3.6697 0.3484 H 0 0 0 0 0 0 0.0740 1.0789 0.5771 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 M CHG 1 33 -1 M END > ZINC03909528 > -22.8044 > 0.00013747 > 1 > ZINC03909528-857 $$$$ ZINC03910351 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -8.1088 2.9700 0.0783 C 0 0 0 0 0 0 -7.1748 4.0346 0.0784 O 0 0 0 0 0 0 -5.8583 3.7518 0.0663 C 0 0 0 0 0 0 -5.4070 2.6057 0.0549 O 0 0 0 0 0 0 -4.9959 4.9414 0.0677 C 0 0 0 0 0 0 -3.6219 5.0432 0.0578 C 0 0 0 0 0 0 -3.1700 6.4016 0.0636 C 0 0 0 0 0 0 -4.1923 7.3130 0.0777 C 0 0 0 0 0 0 -5.7449 6.5266 0.0844 S 0 0 0 0 0 0 -2.7063 3.9718 0.0434 N 0 0 0 0 0 0 -1.3826 4.1108 0.0341 N 0 0 0 0 0 0 -0.6266 3.0605 0.0211 C 0 0 0 0 0 0 0.8273 3.0710 0.0099 C 0 0 0 0 0 0 1.7407 4.1396 0.0102 C 0 0 0 0 0 0 3.1182 3.8280 -0.0026 C 0 0 0 0 0 0 3.5556 2.4800 -0.0152 C 0 0 0 0 0 0 2.6249 1.4154 -0.0153 C 0 0 0 0 0 0 1.2601 1.7503 -0.0025 C 0 0 0 0 0 0 0.1483 0.9000 0.0003 N 0 0 0 0 0 0 -0.9912 1.6060 0.0139 C 0 0 0 0 0 0 -2.1263 1.1311 0.0195 O 0 0 0 0 0 0 4.0304 4.8268 -0.0028 F 0 0 0 0 0 0 -7.9923 2.3516 -0.8127 H 0 0 0 0 0 0 -7.9786 2.3394 0.9588 H 0 0 0 0 0 0 -9.1240 3.3659 0.0889 H 0 0 0 0 0 0 -2.1212 6.6597 0.0573 H 0 0 0 0 0 0 -4.1290 8.3909 0.0846 H 0 0 0 0 0 0 -3.1111 3.0303 0.0401 H 0 0 0 0 0 0 1.3989 5.1641 0.0198 H 0 0 0 0 0 0 4.6150 2.2689 -0.0249 H 0 0 0 0 0 0 2.9559 0.3870 -0.0249 H 0 0 0 0 0 0 0.1980 -0.1069 -0.0070 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 M END > ZINC03910351 > 50.7387 > 0.000101203 > 1 > ZINC03910351-858 $$$$ ZINC03912108 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.5856 1.1467 2.6656 C 0 0 0 0 0 0 0.8656 1.9124 1.5040 O 0 0 0 0 0 0 0.9093 1.2650 0.2853 C 0 0 0 0 0 0 0.7959 -0.1410 0.1411 C 0 0 0 0 0 0 0.8635 -0.7395 -1.1314 C 0 0 0 0 0 0 1.0386 0.0569 -2.2768 C 0 0 0 0 0 0 1.1522 1.4526 -2.1473 C 0 0 0 0 0 0 1.1043 2.0588 -0.8755 C 0 0 0 0 0 0 1.2052 3.4473 -0.7948 N 0 0 0 0 0 0 2.2476 4.0198 -0.3283 C 0 0 0 0 0 0 3.5515 3.4767 0.1194 C 0 0 0 0 0 0 4.0886 2.1721 0.1360 C 0 0 0 0 0 0 5.3934 1.9833 0.6399 C 0 0 0 0 0 0 6.1532 3.0813 1.1076 C 0 0 0 0 0 0 5.6206 4.3883 1.0735 C 0 0 0 0 0 0 4.3176 4.5462 0.5706 C 0 0 0 0 0 0 3.5958 5.7305 0.4199 N 0 0 0 0 0 0 2.3858 5.5154 -0.1121 C 0 0 0 0 0 0 1.5513 6.3787 -0.3778 O 0 0 0 0 0 0 6.1843 0.1272 0.6902 Br 0 0 0 0 0 0 0.5362 1.8101 3.5289 H 0 0 0 0 0 0 -0.3759 0.6375 2.5862 H 0 0 0 0 0 0 1.3704 0.4140 2.8578 H 0 0 0 0 0 0 0.6568 -0.7867 0.9939 H 0 0 0 0 0 0 0.7739 -1.8118 -1.2288 H 0 0 0 0 0 0 1.0796 -0.3997 -3.2551 H 0 0 0 0 0 0 1.2756 2.0633 -3.0300 H 0 0 0 0 0 0 3.5327 1.3223 -0.2266 H 0 0 0 0 0 0 7.1506 2.9137 1.4872 H 0 0 0 0 0 0 6.2003 5.2316 1.4204 H 0 0 0 0 0 0 3.9461 6.6422 0.6656 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 M END > ZINC03912108 > 33.7086 > 0.000102432 > 1 > ZINC03912108-859 $$$$ ZINC03912765 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.8933 3.7169 2.3841 C 0 0 0 0 0 0 -0.9306 4.3152 1.0091 C 0 0 0 0 0 0 -0.0291 4.1389 -0.0866 C 0 0 0 0 0 0 -0.4097 4.8890 -1.0933 N 0 0 0 0 0 0 -1.5771 5.5280 -0.6555 O 0 0 0 0 0 0 -1.8769 5.1540 0.6615 N 0 0 0 0 0 0 1.1877 3.2817 -0.0503 C 0 0 0 0 0 0 1.2622 2.0390 0.2346 N 0 0 0 0 0 0 0.0256 1.3682 0.4562 N 0 0 0 0 0 0 0.1097 0.1209 0.1367 C 0 0 0 0 0 0 -0.9728 -0.7247 0.2574 N 0 0 0 0 0 0 -1.8575 -0.4287 0.6346 H 0 0 0 0 0 0 -0.7731 -2.0340 -0.1237 C 0 0 0 0 0 0 0.4784 -2.2862 -0.5217 C 0 0 0 0 0 0 1.5101 -0.8679 -0.5089 S 0 0 0 0 0 0 -1.8444 -3.0347 0.0294 C 0 0 0 0 0 0 -3.1943 -2.6538 -0.1413 C 0 0 0 0 0 0 -4.2212 -3.6101 -0.0107 C 0 0 0 0 0 0 -3.9053 -4.9491 0.2856 C 0 0 0 0 0 0 -2.5617 -5.3351 0.4476 C 0 0 0 0 0 0 -1.5318 -4.3823 0.3161 C 0 0 0 0 0 0 -4.8927 -5.8654 0.4114 F 0 0 0 0 0 0 2.4706 4.0137 -0.3808 C 0 0 0 0 0 0 0.1220 3.4551 2.6811 H 0 0 0 0 0 0 -1.2849 4.4088 3.1297 H 0 0 0 0 0 0 -1.4928 2.8081 2.4280 H 0 0 0 0 0 0 0.8728 -3.2413 -0.8337 H 0 0 0 0 0 0 -3.4525 -1.6348 -0.3885 H 0 0 0 0 0 0 -5.2538 -3.3226 -0.1426 H 0 0 0 0 0 0 -2.3257 -6.3645 0.6732 H 0 0 0 0 0 0 -0.5061 -4.6933 0.4491 H 0 0 0 0 0 0 2.5470 4.1582 -1.4583 H 0 0 0 0 0 0 2.4870 4.9906 0.1026 H 0 0 0 0 0 0 3.3402 3.4486 -0.0442 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 7 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 23 32 1 0 0 0 23 33 1 0 0 0 23 34 1 0 0 0 M END > ZINC03912765 > 2.24396 > 9.56428e-05 > 1 > ZINC03912765-860 $$$$ ZINC03913013 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 5.3048 1.3064 -0.2654 C 0 0 0 0 0 0 3.9713 2.0066 0.0635 C 0 0 1 0 0 0 4.0754 2.4877 1.0373 H 0 0 0 0 0 0 3.7445 3.1499 -0.9141 C 0 0 0 0 0 0 2.5694 3.4197 -1.5011 C 0 0 0 0 0 0 1.3105 2.6193 -1.2493 C 0 0 0 0 0 0 1.3969 1.7482 0.0238 C 0 0 2 0 0 0 1.2963 2.3927 0.8979 H 0 0 0 0 0 0 2.7679 1.0064 0.1274 C 0 0 2 0 0 0 2.8398 0.3702 -0.7564 H 0 0 0 0 0 0 2.8659 0.0560 1.3517 C 0 0 0 0 0 0 3.5730 0.3544 2.3191 O 0 0 0 0 0 0 2.2199 -1.1147 1.2556 N 0 0 0 0 0 0 2.1406 -2.1796 2.1863 C 0 0 0 0 0 0 2.2476 -1.9876 3.5848 C 0 0 0 0 0 0 2.1266 -3.0820 4.4628 C 0 0 0 0 0 0 1.8898 -4.3716 3.9518 C 0 0 0 0 0 0 1.7714 -4.5661 2.5633 C 0 0 0 0 0 0 1.8928 -3.4744 1.6833 C 0 0 0 0 0 0 1.7937 -3.6862 0.3488 F 0 0 0 0 0 0 1.7454 -5.7130 5.0282 Cl 0 0 0 0 0 0 0.1825 0.8042 0.0115 C 0 0 0 0 0 0 0.3365 -0.3256 -0.5093 O 0 0 0 0 0 0 5.2641 0.8227 -1.2418 H 0 0 0 0 0 0 6.1316 2.0164 -0.2770 H 0 0 0 0 0 0 5.5498 0.5423 0.4724 H 0 0 0 0 0 0 4.5979 3.7733 -1.1350 H 0 0 0 0 0 0 2.4896 4.2368 -2.2023 H 0 0 0 0 0 0 1.1186 1.9987 -2.1264 H 0 0 0 0 0 0 0.4640 3.3011 -1.1584 H 0 0 0 0 0 0 1.5966 -1.1665 0.4379 H 0 0 0 0 0 0 2.4064 -1.0012 3.9949 H 0 0 0 0 0 0 2.2084 -2.9273 5.5282 H 0 0 0 0 0 0 1.5872 -5.5516 2.1654 H 0 0 0 0 0 0 -0.8758 1.2307 0.5147 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 22 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03913013 > 2_S_9_4_1_3 > 7_R_22_9_6_8 > 9_R_11_7_2_10 > -29.578 > 6.16961e-05 > 1 > 2_S_9_4_1_3 > 7_R_22_9_6_8 > 9_R_11_7_2_10 > 2_S_9_4_1_3 > 7_R_22_9_6_8 > 9_R_11_7_2_10 > ZINC03913013-861 $$$$ ZINC03946475 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.1074 -3.5737 -0.3847 C 0 0 0 0 0 0 -2.4116 -2.7346 0.3961 C 0 0 0 0 0 0 -1.0407 -2.1989 0.0528 C 0 0 0 0 0 0 -1.0549 -0.7517 -0.0977 N 0 0 0 0 0 0 0.0424 0.0737 -0.2564 C 0 0 0 0 0 0 -0.0278 1.3459 -0.4789 N 0 0 0 0 0 0 1.1432 2.0816 -0.6743 C 0 0 0 0 0 0 1.3912 3.2339 -0.0584 N 0 0 0 0 0 0 2.5578 3.5505 -0.5841 N 0 3 0 0 0 0 3.0517 2.7608 -1.5250 N 0 0 0 0 0 0 2.0896 1.7445 -1.6047 O 0 0 0 0 0 0 3.1887 4.7936 -0.2330 C 0 0 0 0 0 0 2.4157 5.9782 -0.2905 C 0 0 0 0 0 0 3.0019 7.2180 0.0265 C 0 0 0 0 0 0 4.3552 7.2774 0.4061 C 0 0 0 0 0 0 5.1212 6.0980 0.4827 C 0 0 0 0 0 0 4.5476 4.8425 0.1762 C 0 0 0 0 0 0 5.3842 3.5770 0.3172 C 0 0 0 0 0 0 6.4780 3.7860 1.0440 F 0 0 0 0 0 0 4.6627 2.6254 0.9082 F 0 0 0 0 0 0 5.7422 3.1613 -0.8940 F 0 0 0 0 0 0 1.2403 -0.5897 -0.1271 O 0 0 0 0 0 0 -2.7194 -3.9217 -1.3316 H 0 0 0 0 0 0 -4.0834 -3.9307 -0.0865 H 0 0 0 0 0 0 -2.8392 -2.4175 1.3383 H 0 0 0 0 0 0 -0.6865 -2.6600 -0.8714 H 0 0 0 0 0 0 -0.3592 -2.4931 0.8529 H 0 0 0 0 0 0 -1.9874 -0.3725 -0.2179 H 0 0 0 0 0 0 1.3752 5.9502 -0.5863 H 0 0 0 0 0 0 2.4172 8.1282 -0.0221 H 0 0 0 0 0 0 4.8068 8.2311 0.6486 H 0 0 0 0 0 0 6.1566 6.1633 0.7900 H 0 0 0 0 0 0 1.0081 -1.4949 0.0175 H 0 0 0 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 33 1 0 0 0 M CHG 1 9 1 M END > ZINC03946475 > -7.30119 > 6.12571e-05 > 1 > ZINC03946475-862 $$$$ ZINC03948714 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 1.2036 -0.7165 0.4407 C 0 0 0 0 0 0 0.0059 -0.0384 0.1561 C 0 0 0 0 0 0 0.0059 1.3422 -0.1523 C 0 0 0 0 0 0 1.2548 2.0393 -0.1514 C 0 0 0 0 0 0 2.4709 1.3581 0.1243 C 0 0 0 0 0 0 2.4263 -0.0233 0.4217 C 0 0 0 0 0 0 3.8184 2.0660 0.1187 C 0 0 0 0 0 0 4.8244 1.1988 0.2388 F 0 0 0 0 0 0 3.9921 2.7206 -1.0268 F 0 0 0 0 0 0 3.8870 2.9123 1.1443 F 0 0 0 0 0 0 0.8834 3.3577 -0.4581 N 0 0 0 0 0 0 -0.4538 3.5060 -0.6566 N 0 0 0 0 0 0 -0.9830 2.3226 -0.4853 C 0 0 0 0 0 0 -2.4270 2.1114 -0.6379 C 0 0 0 0 0 0 -2.9241 0.9392 -1.2492 C 0 0 0 0 0 0 -4.3115 0.7366 -1.3885 C 0 0 0 0 0 0 -5.2148 1.7089 -0.9165 C 0 0 0 0 0 0 -4.7290 2.8817 -0.3104 C 0 0 0 0 0 0 -3.3416 3.0824 -0.1738 C 0 0 0 0 0 0 -6.5592 1.5254 -1.0443 O 0 0 0 0 0 0 1.6778 4.5687 -0.6013 C 0 0 0 0 0 0 1.9538 4.8980 -2.0757 C 0 0 0 0 0 0 2.7943 6.0322 -2.1615 O 0 0 0 0 0 0 1.1857 -1.7717 0.6777 H 0 0 0 0 0 0 -0.9303 -0.5756 0.1841 H 0 0 0 0 0 0 3.3340 -0.5664 0.6452 H 0 0 0 0 0 0 -2.2402 0.1951 -1.6289 H 0 0 0 0 0 0 -4.6694 -0.1654 -1.8620 H 0 0 0 0 0 0 -5.4202 3.6301 0.0491 H 0 0 0 0 0 0 -2.9763 3.9866 0.2914 H 0 0 0 0 0 0 -6.7968 0.7200 -1.4761 H 0 0 0 0 0 0 1.1359 5.3944 -0.1371 H 0 0 0 0 0 0 2.6013 4.4816 -0.0392 H 0 0 0 0 0 0 2.4308 4.0565 -2.5790 H 0 0 0 0 0 0 1.0175 5.0980 -2.5992 H 0 0 0 0 0 0 2.9284 6.2466 -3.0732 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 23 36 1 0 0 0 M END > ZINC03948714 > 14.9752 > 0.000110833 > 1 > ZINC03948714-863 $$$$ ZINC03956494 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.2193 1.3891 0.1051 C 0 0 0 0 0 0 -0.7048 1.2738 1.5133 C 0 0 0 0 0 0 -0.0872 1.1575 2.7341 C 0 0 0 0 0 0 -1.1379 1.0718 3.6959 C 0 0 0 0 0 0 -2.3072 1.1599 2.9966 C 0 0 0 0 0 0 -2.0595 1.2855 1.6670 O 0 0 0 0 0 0 1.3824 1.1094 2.9045 C 0 0 0 0 0 0 2.1352 0.7359 2.0072 O 0 0 0 0 0 0 1.8232 1.5578 4.0868 N 0 0 0 0 0 0 3.1295 1.6047 4.4577 N 0 0 0 0 0 0 3.4747 2.1207 5.5896 C 0 0 0 0 0 0 2.6765 2.7495 6.6528 C 0 0 0 0 0 0 1.2971 3.0125 6.7905 C 0 0 0 0 0 0 0.8523 3.6464 7.9714 C 0 0 0 0 0 0 1.7664 4.0125 8.9881 C 0 0 0 0 0 0 3.1466 3.7523 8.8414 C 0 0 0 0 0 0 3.5661 3.1192 7.6591 C 0 0 0 0 0 0 4.8660 2.7661 7.2863 N 0 0 0 0 0 0 4.8771 2.1805 6.0829 C 0 0 0 0 0 0 5.8766 1.7669 5.5020 O 0 0 0 0 0 0 -1.1142 4.0311 8.2056 Br 0 0 0 0 0 0 0.2838 0.4725 -0.2032 H 0 0 0 0 0 0 0.4915 2.2095 0.0065 H 0 0 0 0 0 0 -1.0435 1.5708 -0.5847 H 0 0 0 0 0 0 -1.0559 0.9491 4.7653 H 0 0 0 0 0 0 -3.3531 1.1424 3.2694 H 0 0 0 0 0 0 1.1467 1.8829 4.7534 H 0 0 0 0 0 0 0.5755 2.7550 6.0335 H 0 0 0 0 0 0 1.4012 4.4973 9.8822 H 0 0 0 0 0 0 3.8495 4.0327 9.6130 H 0 0 0 0 0 0 5.6883 2.9323 7.8464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 M END > ZINC03956494 > 37.8054 > 0.000116016 > 1 > ZINC03956494-864 $$$$ ZINC03956495 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.1666 2.7978 -0.3099 C 0 0 0 0 0 0 3.5758 1.4428 -0.0938 C 0 0 0 0 0 0 2.3039 0.9733 0.1266 C 0 0 0 0 0 0 2.4294 -0.4417 0.2601 C 0 0 0 0 0 0 3.7549 -0.7277 0.1026 C 0 0 0 0 0 0 4.4657 0.4096 -0.1138 O 0 0 0 0 0 0 1.1071 1.8419 0.2134 C 0 0 0 0 0 0 1.1850 3.0621 0.3583 O 0 0 0 0 0 0 -0.0636 1.2073 0.0858 N 0 0 0 0 0 0 -1.2856 1.8027 0.1310 N 0 0 0 0 0 0 -2.3384 1.0629 0.0323 C 0 0 0 0 0 0 -3.7164 1.5235 0.0539 C 0 0 0 0 0 0 -4.2563 2.8153 0.1790 C 0 0 0 0 0 0 -5.6632 2.9432 0.1648 C 0 0 0 0 0 0 -6.4930 1.8021 0.0286 C 0 0 0 0 0 0 -5.9343 0.5091 -0.0962 C 0 0 0 0 0 0 -4.5330 0.4061 -0.0796 C 0 0 0 0 0 0 -3.7355 -0.7412 -0.1841 N 0 0 0 0 0 0 -2.4354 -0.4216 -0.1240 C 0 0 0 0 0 0 -1.4892 -1.2080 -0.1839 O 0 0 0 0 0 0 -6.5022 4.7700 0.3401 Br 0 0 0 0 0 0 4.0387 3.4182 0.5773 H 0 0 0 0 0 0 5.2326 2.7349 -0.5281 H 0 0 0 0 0 0 3.6796 3.3026 -1.1442 H 0 0 0 0 0 0 1.6473 -1.1633 0.4486 H 0 0 0 0 0 0 4.3358 -1.6389 0.1169 H 0 0 0 0 0 0 -0.0780 0.1996 -0.0441 H 0 0 0 0 0 0 -3.6166 3.6801 0.2824 H 0 0 0 0 0 0 -7.5663 1.9273 0.0206 H 0 0 0 0 0 0 -6.5660 -0.3615 -0.2001 H 0 0 0 0 0 0 -4.0959 -1.6778 -0.2884 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 M END > ZINC03956495 > 27.9269 > 8.99787e-05 > 1 > ZINC03956495-865 $$$$ ZINC03956516 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -3.6423 3.8415 0.0285 C 0 0 0 0 0 0 -2.2061 4.2848 0.0254 C 0 0 0 0 0 0 -1.7938 5.4999 0.0263 N 0 0 0 0 0 0 -0.4135 5.5202 0.0226 N 0 0 0 0 0 0 0.0855 4.2545 0.0191 C 0 0 0 0 0 0 1.2529 3.8464 0.0153 O 0 0 0 0 0 0 -1.0975 3.3848 0.0208 C 0 0 0 0 0 0 -1.2059 2.0928 0.0189 N 0 0 0 0 0 0 -0.1071 1.3353 0.0147 N 0 0 0 0 0 0 -0.0812 -0.0143 0.0123 C 0 0 0 0 0 0 -1.2710 -0.7793 0.0142 C 0 0 0 0 0 0 -1.2154 -2.1870 0.0116 C 0 0 0 0 0 0 0.0298 -2.8435 0.0071 C 0 0 0 0 0 0 1.2187 -2.0893 0.0052 C 0 0 0 0 0 0 1.1673 -0.6816 0.0078 C 0 0 0 0 0 0 2.6477 0.2122 0.0053 Cl 0 0 0 0 0 0 0.2768 6.7152 0.0228 C 0 0 0 0 0 0 1.9107 7.0247 0.0189 S 0 0 0 0 0 0 -0.5412 7.7872 0.0269 N 0 0 0 0 0 0 -3.8577 3.2368 0.9100 H 0 0 0 0 0 0 -4.3191 4.6959 0.0318 H 0 0 0 0 0 0 -3.8625 3.2398 -0.8538 H 0 0 0 0 0 0 0.8139 1.7850 0.0129 H 0 0 0 0 0 0 -2.2349 -0.2929 0.0176 H 0 0 0 0 0 0 -2.1302 -2.7619 0.0131 H 0 0 0 0 0 0 0.0742 -3.9232 0.0052 H 0 0 0 0 0 0 2.1764 -2.5884 0.0018 H 0 0 0 0 0 0 -1.5387 7.6405 0.0293 H 0 0 0 0 0 0 -0.1207 8.7040 0.0273 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC03956516 > 57.6697 > 6.35789e-05 > 1 > ZINC03956516-866 $$$$ ZINC03959557 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.0937 -5.6139 -0.2737 C 0 0 0 0 0 0 -0.6632 -4.4851 0.5635 C 0 0 0 0 0 0 -0.3856 -3.1412 0.2118 C 0 0 0 0 0 0 -0.9280 -2.1159 1.0079 C 0 0 0 0 0 0 -1.7148 -2.4120 2.1104 C 0 0 0 0 0 0 -2.0078 -3.7345 2.4846 C 0 0 0 0 0 0 -1.4711 -4.7769 1.6954 C 0 0 0 0 0 0 -1.8705 -6.6921 2.2012 Br 0 0 0 0 0 0 -2.1194 -1.2190 2.7174 N 0 0 0 0 0 0 -1.6434 -0.1424 2.0742 C 0 0 0 0 0 0 -1.8511 1.0281 2.3868 O 0 0 0 0 0 0 -0.8162 -0.6594 0.8951 C 0 0 0 0 0 0 -0.1540 -0.0526 -0.0139 N 0 0 0 0 0 0 -0.0982 1.3394 -0.0423 C 0 0 0 0 0 0 -1.1248 2.0873 -0.6585 C 0 0 0 0 0 0 -1.0533 3.4932 -0.6974 C 0 0 0 0 0 0 0.0527 4.1570 -0.1308 C 0 0 0 0 0 0 1.0862 3.4146 0.4693 C 0 0 0 0 0 0 1.0134 2.0091 0.5101 C 0 0 0 0 0 0 0.1333 5.5173 -0.1633 O 0 0 0 0 0 0 -0.8985 -6.2241 -0.6850 H 0 0 0 0 0 0 0.5030 -5.2363 -1.1044 H 0 0 0 0 0 0 0.5434 -6.2545 0.3369 H 0 0 0 0 0 0 0.2265 -2.8938 -0.6442 H 0 0 0 0 0 0 -2.6214 -3.9592 3.3445 H 0 0 0 0 0 0 -2.7010 -1.1709 3.5387 H 0 0 0 0 0 0 -1.9732 1.5847 -1.0980 H 0 0 0 0 0 0 -1.8519 4.0486 -1.1651 H 0 0 0 0 0 0 1.9362 3.9233 0.8994 H 0 0 0 0 0 0 1.8131 1.4478 0.9697 H 0 0 0 0 0 0 -0.6235 5.9294 -0.5488 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03959557 > 32.5596 > 0.000117068 > 1 > ZINC03959557-867 $$$$ ZINC03959567 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.3508 -0.7244 0.8212 C 0 0 0 0 0 0 -0.9821 0.1354 1.8993 C 0 0 0 0 0 0 -0.1550 0.8479 2.8009 C 0 0 0 0 0 0 -0.7579 1.6413 3.8007 C 0 0 0 0 0 0 -2.1437 1.7137 3.8827 C 0 0 0 0 0 0 -2.9910 1.0196 3.0023 C 0 0 0 0 0 0 -2.3947 0.2227 2.0016 C 0 0 0 0 0 0 -3.5808 -0.7901 0.7169 Br 0 0 0 0 0 0 -2.5039 2.5554 4.9378 N 0 0 0 0 0 0 -1.4332 3.0535 5.5692 C 0 0 0 0 0 0 -1.4528 3.8220 6.5284 O 0 0 0 0 0 0 -0.2023 2.4946 4.8797 C 0 0 0 0 0 0 1.0024 2.7550 5.2186 N 0 0 0 0 0 0 2.0801 2.1955 4.5422 C 0 0 0 0 0 0 2.5934 0.9408 4.9338 C 0 0 0 0 0 0 3.6808 0.3749 4.2414 C 0 0 0 0 0 0 4.2701 1.0670 3.1672 C 0 0 0 0 0 0 3.7764 2.3309 2.7877 C 0 0 0 0 0 0 2.6864 2.8952 3.4779 C 0 0 0 0 0 0 5.3198 0.5069 2.5031 O 0 0 0 0 0 0 -0.6680 -1.7620 0.9300 H 0 0 0 0 0 0 0.7382 -0.6973 0.8712 H 0 0 0 0 0 0 -0.6531 -0.3762 -0.1669 H 0 0 0 0 0 0 0.9183 0.7774 2.7156 H 0 0 0 0 0 0 -4.0663 1.0860 3.0788 H 0 0 0 0 0 0 -3.4551 2.7661 5.1947 H 0 0 0 0 0 0 2.1525 0.4073 5.7632 H 0 0 0 0 0 0 4.0670 -0.5889 4.5393 H 0 0 0 0 0 0 4.2245 2.8783 1.9721 H 0 0 0 0 0 0 2.3142 3.8672 3.1882 H 0 0 0 0 0 0 5.7046 1.0718 1.8513 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC03959567 > 32.9503 > 9.31002e-05 > 1 > ZINC03959567-868 $$$$ ZINC03965592 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -7.8104 3.9460 1.7898 C 0 0 0 0 0 0 -6.6429 3.1470 1.9129 O 0 0 0 0 0 0 -5.7025 3.2129 0.9083 C 0 0 0 0 0 0 -5.8220 4.0262 -0.2461 C 0 0 0 0 0 0 -4.8092 4.0250 -1.2247 C 0 0 0 0 0 0 -3.6687 3.2173 -1.0611 C 0 0 0 0 0 0 -3.5335 2.4085 0.0854 C 0 0 0 0 0 0 -4.5551 2.4091 1.0589 C 0 0 0 0 0 0 -2.3089 1.5227 0.2616 C 0 0 1 0 0 0 -2.1498 1.4503 1.3400 H 0 0 0 0 0 0 -2.5170 0.0912 -0.2814 C 0 0 2 0 0 0 -3.3388 -0.3714 0.2660 H 0 0 0 0 0 0 -1.2690 -0.7580 -0.0421 C 0 0 0 0 0 0 -1.3754 -1.9827 0.0313 O 0 0 0 0 0 0 0.0165 -0.0251 0.0125 C 0 0 0 0 0 0 1.2310 -0.7286 0.1681 C 0 0 0 0 0 0 2.4536 -0.0329 0.1776 C 0 0 0 0 0 0 2.4690 1.3660 0.0276 C 0 0 0 0 0 0 1.2600 2.0720 -0.1245 C 0 0 0 0 0 0 0.0296 1.3858 -0.1199 C 0 0 0 0 0 0 -1.1243 2.1193 -0.2641 O 0 0 0 0 0 0 4.1870 -1.0429 0.3980 Br 0 0 0 0 0 0 -2.8567 0.0679 -1.6610 O 0 0 0 0 0 0 -7.5648 5.0083 1.7554 H 0 0 0 0 0 0 -8.3851 3.6781 0.9021 H 0 0 0 0 0 0 -8.4502 3.7841 2.6572 H 0 0 0 0 0 0 -6.6819 4.6578 -0.4074 H 0 0 0 0 0 0 -4.9083 4.6418 -2.1059 H 0 0 0 0 0 0 -2.8977 3.2085 -1.8190 H 0 0 0 0 0 0 -4.4653 1.7890 1.9384 H 0 0 0 0 0 0 1.2320 -1.8049 0.2697 H 0 0 0 0 0 0 3.4105 1.8953 0.0294 H 0 0 0 0 0 0 1.2740 3.1463 -0.2386 H 0 0 0 0 0 0 -2.9387 -0.8405 -1.9147 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 23 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 23 34 1 0 0 0 M END > ZINC03965592 > 9_S_21_11_7_10 > 11_R_23_13_9_12 > 27.9691 > 0.000141451 > 1 > 9_S_21_11_7_10 > 11_R_23_13_9_12 > 9_S_21_11_7_10 > 11_R_23_13_9_12 > ZINC03965592-869 $$$$ ZINC03966977 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -6.4093 2.8619 0.0668 C 0 0 0 0 0 0 -6.0349 1.4063 0.0525 C 0 0 0 0 0 0 -6.8538 0.4182 0.0542 N 0 0 0 0 0 0 -6.1481 -0.7683 0.0383 N 0 0 0 0 0 0 -4.8088 -0.5302 0.0257 C 0 0 0 0 0 0 -3.8478 -1.3098 0.0099 O 0 0 0 0 0 0 -4.6879 0.9332 0.0348 C 0 0 0 0 0 0 -3.6416 1.6988 0.0290 N 0 0 0 0 0 0 -2.4256 1.1510 0.0122 N 0 0 0 0 0 0 -1.2641 1.8359 0.0046 C 0 0 0 0 0 0 -1.2287 3.2499 0.0142 C 0 0 0 0 0 0 0.0041 3.9318 0.0059 C 0 0 0 0 0 0 1.2105 3.2061 -0.0121 C 0 0 0 0 0 0 1.1824 1.7989 -0.0218 C 0 0 0 0 0 0 -0.0505 1.1173 -0.0134 C 0 0 0 0 0 0 2.6604 0.9098 -0.0438 Cl 0 0 0 0 0 0 -6.8036 -1.9826 0.0367 C 0 0 0 0 0 0 -6.2087 -3.5356 0.0194 S 0 0 0 0 0 0 -8.1452 -1.8484 0.0520 N 0 0 0 0 0 0 -6.0189 3.3696 -0.8158 H 0 0 0 0 0 0 -7.4916 2.9912 0.0792 H 0 0 0 0 0 0 -6.0000 3.3572 0.9479 H 0 0 0 0 0 0 -2.3549 0.1304 0.0042 H 0 0 0 0 0 0 -2.1445 3.8223 0.0280 H 0 0 0 0 0 0 0.0232 5.0116 0.0133 H 0 0 0 0 0 0 2.1578 3.7255 -0.0185 H 0 0 0 0 0 0 -0.0522 0.0371 -0.0210 H 0 0 0 0 0 0 -8.5438 -0.9223 0.0628 H 0 0 0 0 0 0 -8.7057 -2.6871 0.0520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 27 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC03966977 > 50.8901 > 7.74209e-05 > 1 > ZINC03966977-870 $$$$ ZINC03966979 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -3.6433 3.8423 0.0292 C 0 0 0 0 0 0 -2.2064 4.2834 0.0257 C 0 0 0 0 0 0 -1.7924 5.4979 0.0265 N 0 0 0 0 0 0 -0.4121 5.5163 0.0225 N 0 0 0 0 0 0 0.0850 4.2498 0.0189 C 0 0 0 0 0 0 1.2515 3.8398 0.0148 O 0 0 0 0 0 0 -1.0991 3.3819 0.0209 C 0 0 0 0 0 0 -1.2096 2.0900 0.0190 N 0 0 0 0 0 0 -0.1127 1.3296 0.0145 N 0 0 0 0 0 0 -0.0942 -0.0192 0.0122 C 0 0 0 0 0 0 -1.2834 -0.7848 0.0144 C 0 0 0 0 0 0 -1.2242 -2.1926 0.0118 C 0 0 0 0 0 0 0.0228 -2.8468 0.0070 C 0 0 0 0 0 0 1.2104 -2.0900 0.0048 C 0 0 0 0 0 0 1.1531 -0.6831 0.0074 C 0 0 0 0 0 0 2.8723 0.3804 0.0041 Br 0 0 0 0 0 0 0.2799 6.7102 0.0225 C 0 0 0 0 0 0 1.9142 7.0175 0.0182 S 0 0 0 0 0 0 -0.5365 7.7835 0.0267 N 0 0 0 0 0 0 -3.8594 3.2380 0.9108 H 0 0 0 0 0 0 -4.3189 4.6978 0.0326 H 0 0 0 0 0 0 -3.8646 3.2410 -0.8531 H 0 0 0 0 0 0 0.8099 1.7776 0.0126 H 0 0 0 0 0 0 -2.2476 -0.2991 0.0180 H 0 0 0 0 0 0 -2.1377 -2.7697 0.0135 H 0 0 0 0 0 0 0.0694 -3.9265 0.0051 H 0 0 0 0 0 0 2.1706 -2.5840 0.0012 H 0 0 0 0 0 0 -1.5342 7.6383 0.0294 H 0 0 0 0 0 0 -0.1145 8.6996 0.0270 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC03966979 > 57.717 > 8.65845e-05 > 1 > ZINC03966979-871 $$$$ ZINC03966987 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -6.4154 2.8618 0.0659 C 0 0 0 0 0 0 -6.0395 1.4067 0.0516 C 0 0 0 0 0 0 -6.8573 0.4176 0.0531 N 0 0 0 0 0 0 -6.1503 -0.7681 0.0372 N 0 0 0 0 0 0 -4.8113 -0.5285 0.0249 C 0 0 0 0 0 0 -3.8493 -1.3069 0.0093 O 0 0 0 0 0 0 -4.6919 0.9349 0.0341 C 0 0 0 0 0 0 -3.6461 1.7014 0.0285 N 0 0 0 0 0 0 -2.4298 1.1544 0.0119 N 0 0 0 0 0 0 -1.2689 1.8404 0.0046 C 0 0 0 0 0 0 -1.2348 3.2545 0.0143 C 0 0 0 0 0 0 -0.0028 3.9378 0.0062 C 0 0 0 0 0 0 1.2042 3.2132 -0.0116 C 0 0 0 0 0 0 1.1771 1.8063 -0.0213 C 0 0 0 0 0 0 -0.0545 1.1231 -0.0133 C 0 0 0 0 0 0 2.9086 0.7677 -0.0469 Br 0 0 0 0 0 0 -6.8044 -1.9831 0.0355 C 0 0 0 0 0 0 -6.2077 -3.5354 0.0181 S 0 0 0 0 0 0 -8.1463 -1.8505 0.0505 N 0 0 0 0 0 0 -6.0254 3.3700 -0.8166 H 0 0 0 0 0 0 -7.4978 2.9899 0.0781 H 0 0 0 0 0 0 -6.0069 3.3575 0.9471 H 0 0 0 0 0 0 -2.3591 0.1337 0.0039 H 0 0 0 0 0 0 -2.1513 3.8259 0.0280 H 0 0 0 0 0 0 0.0152 5.0177 0.0137 H 0 0 0 0 0 0 2.1520 3.7315 -0.0179 H 0 0 0 0 0 0 -0.0527 0.0431 -0.0210 H 0 0 0 0 0 0 -8.5460 -0.9249 0.0613 H 0 0 0 0 0 0 -8.7057 -2.6898 0.0504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 27 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC03966987 > 50.9597 > 3.58513e-05 > 1 > ZINC03966987-872 $$$$ ZINC03969070 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.7184 0.8240 -4.9829 C 0 0 0 0 0 0 -2.8111 0.9779 -4.1072 C 0 0 0 0 0 0 -2.6792 1.7664 -2.9475 C 0 0 0 0 0 0 -1.4548 2.4029 -2.6584 C 0 0 0 0 0 0 -0.3625 2.2462 -3.5366 C 0 0 0 0 0 0 -0.4935 1.4583 -4.6967 C 0 0 0 0 0 0 -1.3099 3.2417 -1.3959 C 0 0 0 0 0 0 -1.4201 2.4412 -0.0731 C 0 0 2 0 0 0 -2.4383 2.0572 -0.0080 H 0 0 0 0 0 0 -1.2435 3.3530 1.1555 C 0 0 0 0 0 0 -0.5510 2.9246 2.1092 O 0 0 0 0 0 0 -0.4524 1.3270 0.0104 N 0 0 0 0 0 0 0.8701 1.4089 -0.2101 C 0 0 0 0 0 0 1.5017 2.3467 -0.7026 O 0 0 0 0 0 0 1.5773 0.1162 0.1852 C 0 0 1 0 0 0 1.9689 -0.3328 -0.7277 H 0 0 0 0 0 0 2.7544 0.3597 1.1668 C 0 0 0 0 0 0 3.0197 -0.8538 2.0341 C 0 0 0 0 0 0 2.0025 -1.5962 2.4901 C 0 0 0 0 0 0 0.5617 -1.2678 2.1661 C 0 0 0 0 0 0 0.4215 -0.7621 0.7095 C 0 0 1 0 0 0 0.3000 -1.6189 0.0469 H 0 0 0 0 0 0 -0.7919 0.1422 0.5322 C 0 0 0 0 0 0 -1.9271 -0.2523 0.8111 O 0 0 0 0 0 0 2.2014 -2.9967 3.4790 Cl 0 0 0 0 0 0 -1.8194 0.2189 -5.8713 H 0 0 0 0 0 0 -3.7511 0.4909 -4.3194 H 0 0 0 0 0 0 -3.5141 1.8797 -2.2705 H 0 0 0 0 0 0 0.5795 2.7267 -3.3110 H 0 0 0 0 0 0 0.3478 1.3416 -5.3632 H 0 0 0 0 0 0 -2.1004 3.9934 -1.4131 H 0 0 0 0 0 0 -0.3865 3.8201 -1.4250 H 0 0 0 0 0 0 3.6539 0.6101 0.6040 H 0 0 0 0 0 0 2.5494 1.2101 1.8217 H 0 0 0 0 0 0 4.0414 -1.0810 2.3003 H 0 0 0 0 0 0 -0.0786 -2.1354 2.3276 H 0 0 0 0 0 0 0.2309 -0.5000 2.8695 H 0 0 0 0 0 0 -1.8237 4.4585 1.1306 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 10 38 1 0 0 0 12 23 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 M CHG 1 38 -1 M END > ZINC03969070 > 8_R_12_10_7_9 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > -27.6616 > 7.68304e-05 > 1 > 8_R_12_10_7_9 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > 8_R_12_10_7_9 > 15_S_13_21_17_16 > 21_R_23_15_20_22 > ZINC03969070-873 $$$$ ZINC03969264 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.1396 7.1517 2.2721 C 0 0 0 0 0 0 -2.9285 6.2726 1.6366 C 0 0 0 0 0 0 -2.6980 5.7894 0.2143 C 0 0 0 0 0 0 -2.4293 4.3344 0.1591 N 0 0 0 0 0 0 -1.1566 3.8702 0.2109 C 0 0 0 0 0 0 -0.2094 4.6309 0.3817 O 0 0 0 0 0 0 -1.0742 2.4137 0.0915 C 0 0 0 0 0 0 0.0484 1.6363 0.0048 C 0 0 0 0 0 0 1.5052 1.9322 -0.0892 C 0 0 0 0 0 0 2.2751 3.1091 -0.2429 C 0 0 0 0 0 0 3.6840 3.0110 -0.3032 C 0 0 0 0 0 0 4.3277 1.7552 -0.2305 C 0 0 0 0 0 0 3.5645 0.5767 -0.1126 C 0 0 0 0 0 0 2.1675 0.7097 -0.0523 C 0 0 0 0 0 0 1.2288 -0.3081 0.0090 N 0 0 0 0 0 0 -0.0187 0.1644 0.0066 C 0 0 0 0 0 0 -0.9988 -0.5749 0.0097 O 0 0 0 0 0 0 -2.7440 1.8372 0.1119 S 0 0 0 0 0 0 -3.4304 3.4185 0.1084 C 0 0 0 0 0 0 -5.0834 3.6591 0.0682 S 0 0 0 0 0 0 -1.2656 7.5704 1.7934 H 0 0 0 0 0 0 -2.3549 7.4644 3.2835 H 0 0 0 0 0 0 -3.7938 5.8748 2.1495 H 0 0 0 0 0 0 -1.8734 6.3521 -0.2280 H 0 0 0 0 0 0 -3.5599 6.0648 -0.3947 H 0 0 0 0 0 0 1.8502 4.0901 -0.3425 H 0 0 0 0 0 0 4.2745 3.9092 -0.4150 H 0 0 0 0 0 0 5.4055 1.6980 -0.2819 H 0 0 0 0 0 0 4.0427 -0.3915 -0.0800 H 0 0 0 0 0 0 1.4620 -1.2879 0.0119 H 0 0 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M END > ZINC03969264 > 16.2169 > 8.59247e-05 > 1 > ZINC03969264-874 $$$$ ZINC03971697 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.9678 2.1728 -2.7095 C 0 0 0 0 0 0 2.0831 2.3537 -1.2752 N 0 0 0 0 0 0 1.2353 1.9371 -0.2631 C 0 0 0 0 0 0 1.7962 2.3287 0.9166 C 0 0 0 0 0 0 2.9726 3.0311 0.5467 C 0 0 0 0 0 0 3.1500 3.0317 -0.7728 N 0 0 0 0 0 0 1.1755 1.9480 2.8044 Br 0 0 0 0 0 0 0.0005 1.1382 -0.4318 C 0 0 0 0 0 0 -0.0367 0.2292 -1.2664 O 0 0 0 0 0 0 -1.0449 1.5332 0.3069 N 0 0 0 0 0 0 -2.3916 1.0855 0.3474 C 0 0 0 0 0 0 -2.7635 -0.2093 -0.0937 C 0 0 0 0 0 0 -4.1038 -0.6312 -0.0302 C 0 0 0 0 0 0 -5.0872 0.2319 0.4816 C 0 0 0 0 0 0 -4.7251 1.5140 0.9349 C 0 0 0 0 0 0 -3.3846 1.9626 0.8838 C 0 0 0 0 0 0 -3.0700 3.3572 1.3985 C 0 0 0 0 0 0 -1.8809 3.7617 1.3993 O 0 0 0 0 0 0 0.9823 2.5000 -3.0420 H 0 0 0 0 0 0 2.7280 2.7546 -3.2316 H 0 0 0 0 0 0 2.0932 1.1182 -2.9554 H 0 0 0 0 0 0 3.7064 3.5044 1.1823 H 0 0 0 0 0 0 -0.9449 2.4173 0.8250 H 0 0 0 0 0 0 -2.0294 -0.8992 -0.4793 H 0 0 0 0 0 0 -4.3741 -1.6185 -0.3722 H 0 0 0 0 0 0 -6.1181 -0.0841 0.5343 H 0 0 0 0 0 0 -5.4821 2.1742 1.3343 H 0 0 0 0 0 0 -4.0091 4.0738 1.8095 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03971697 > 26.4171 > 7.82298e-05 > 1 > ZINC03971697-875 $$$$ ZINC03971799 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -0.4432 5.6276 2.0463 C 0 0 0 0 0 0 0.9664 5.5245 2.0716 C 0 0 0 0 0 0 1.6029 4.3640 1.5844 C 0 0 0 0 0 0 0.7986 3.3341 1.0640 C 0 0 0 0 0 0 -0.5990 3.4328 1.0034 C 0 0 0 0 0 0 -1.2344 4.5819 1.5214 C 0 0 0 0 0 0 -1.1828 2.2100 0.4089 C 0 0 0 0 0 0 -2.4550 1.8638 0.1131 C 0 0 0 0 0 0 -3.6641 2.6989 0.1707 C 0 0 0 0 0 0 -3.7096 3.9471 -0.4877 C 0 0 0 0 0 0 -4.8754 4.7351 -0.4466 C 0 0 0 0 0 0 -6.0132 4.2759 0.2418 C 0 0 0 0 0 0 -5.9850 3.0252 0.8852 C 0 0 0 0 0 0 -4.8158 2.2358 0.8471 C 0 0 0 0 0 0 -4.8057 1.0228 1.4743 O 0 0 0 0 0 0 -7.3842 2.4566 1.7237 Cl 0 0 0 0 0 0 -4.9067 6.2656 -1.2396 Cl 0 0 0 0 0 0 -0.0524 1.2943 0.1600 C 0 0 0 0 0 0 -0.0919 0.1509 -0.3017 O 0 0 0 0 0 0 1.2308 2.0313 0.5525 C 0 0 0 0 0 0 2.3760 1.5871 0.4488 O 0 0 0 0 0 0 -0.9207 6.5132 2.4410 H 0 0 0 0 0 0 1.5585 6.3314 2.4801 H 0 0 0 0 0 0 2.6789 4.2604 1.6173 H 0 0 0 0 0 0 -2.3081 4.6747 1.5445 H 0 0 0 0 0 0 -2.6233 0.8783 -0.3018 H 0 0 0 0 0 0 -2.8456 4.3075 -1.0276 H 0 0 0 0 0 0 -6.9077 4.8800 0.2722 H 0 0 0 0 0 0 -5.6399 0.8344 1.8828 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 29 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC03971799 > 48.0062 > 0.000182652 > 1 > ZINC03971799-876 $$$$ ZINC03974402 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.9873 1.2605 -0.4073 C 0 0 0 0 0 0 -4.0494 0.0837 -0.2056 C 0 0 0 0 0 0 -4.5571 -1.2290 -0.2834 C 0 0 0 0 0 0 -3.7042 -2.3333 -0.0974 C 0 0 0 0 0 0 -2.3313 -2.1423 0.1777 C 0 0 0 0 0 0 -1.8304 -0.8240 0.2601 C 0 0 0 0 0 0 -2.6733 0.2893 0.0526 C 0 0 0 0 0 0 -2.1509 1.5816 0.1390 N 0 0 0 0 0 0 -1.4999 2.0872 -0.8378 C 0 0 0 0 0 0 -0.9088 3.4254 -0.8369 C 0 0 0 0 0 0 -0.8992 4.4209 0.1565 C 0 0 0 0 0 0 -0.2391 5.6368 -0.1281 C 0 0 0 0 0 0 0.3928 5.8397 -1.3798 C 0 0 0 0 0 0 0.3761 4.8312 -2.3701 C 0 0 0 0 0 0 -0.2881 3.6319 -2.0605 C 0 0 0 0 0 0 -0.4496 2.4931 -2.8531 N 0 0 0 0 0 0 -1.1471 1.5373 -2.2214 C 0 0 0 0 0 0 -1.4379 0.4360 -2.6839 O 0 0 0 0 0 0 -0.1959 7.1004 1.2606 Br 0 0 0 0 0 0 -1.4348 -3.2980 0.3764 N 0 3 0 0 0 0 -0.2503 -3.0816 0.6149 O 0 0 0 0 0 0 -1.9155 -4.4247 0.2991 O 0 5 0 0 0 0 -4.7190 1.8038 -1.3133 H 0 0 0 0 0 0 -6.0240 0.9367 -0.4989 H 0 0 0 0 0 0 -4.9217 1.9460 0.4381 H 0 0 0 0 0 0 -5.6043 -1.3975 -0.4887 H 0 0 0 0 0 0 -4.1080 -3.3332 -0.1648 H 0 0 0 0 0 0 -0.7833 -0.6661 0.4728 H 0 0 0 0 0 0 -1.3830 4.2578 1.1088 H 0 0 0 0 0 0 0.8918 6.7780 -1.5746 H 0 0 0 0 0 0 0.8574 4.9839 -3.3255 H 0 0 0 0 0 0 -0.0856 2.3989 -3.7879 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03974402 > 30.3558 > 7.86228e-05 > 1 > ZINC03974402-877 $$$$ ZINC03982897 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 0.8573 5.4988 0.0682 C 0 0 0 0 0 0 1.3027 4.0985 -0.3512 C 0 0 0 0 0 0 2.5134 3.8924 -0.3092 O 0 0 0 0 0 0 0.3884 3.1613 -0.7384 N 0 0 0 0 0 0 -0.9698 3.3915 -1.1399 C 0 0 0 0 0 0 -1.6589 4.5904 -1.4501 C 0 0 0 0 0 0 -3.0164 4.5193 -1.8373 C 0 0 0 0 0 0 -3.6788 3.2754 -1.9359 C 0 0 0 0 0 0 -2.9851 2.0812 -1.6612 C 0 0 0 0 0 0 -1.6365 2.1756 -1.2774 C 0 0 0 0 0 0 -0.7063 1.0960 -1.0007 C 0 0 0 0 0 0 -0.9864 -0.0999 -0.9866 O 0 0 0 0 0 0 0.5916 1.7498 -0.7283 C 0 0 0 0 0 0 1.7429 1.0723 -0.4596 C 0 0 0 0 0 0 1.9968 -0.3809 -0.5030 C 0 0 0 0 0 0 1.7165 -1.1363 -1.6637 C 0 0 0 0 0 0 1.9898 -2.5172 -1.7052 C 0 0 0 0 0 0 2.5596 -3.1549 -0.5875 C 0 0 0 0 0 0 2.8577 -2.4088 0.5679 C 0 0 0 0 0 0 2.5825 -1.0289 0.6099 C 0 0 0 0 0 0 2.8861 -0.3293 1.7416 O 0 0 0 0 0 0 -5.6167 3.2102 -2.4950 Br 0 0 0 0 0 0 -0.0940 5.4811 0.5993 H 0 0 0 0 0 0 1.5930 5.9266 0.7499 H 0 0 0 0 0 0 0.7986 6.1590 -0.7962 H 0 0 0 0 0 0 -1.1961 5.5624 -1.4234 H 0 0 0 0 0 0 -3.5584 5.4242 -2.0714 H 0 0 0 0 0 0 -3.4704 1.1197 -1.7540 H 0 0 0 0 0 0 2.6519 1.6126 -0.2592 H 0 0 0 0 0 0 1.2826 -0.6592 -2.5298 H 0 0 0 0 0 0 1.7610 -3.0863 -2.5946 H 0 0 0 0 0 0 2.7698 -4.2140 -0.6152 H 0 0 0 0 0 0 3.2989 -2.8953 1.4255 H 0 0 0 0 0 0 2.6533 0.5829 1.6716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 13 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 M END > ZINC03982897 > 36.4173 > 0.000105566 > 1 > ZINC03982897-878 $$$$ ZINC03983335 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.9594 2.2328 -2.0178 C 0 0 0 0 0 0 2.8960 1.6119 -1.4866 C 0 0 0 0 0 0 2.4038 1.8254 -0.0667 C 0 0 0 0 0 0 1.0453 2.3936 -0.0413 N 0 0 0 0 0 0 0.8075 3.7196 0.0340 C 0 0 0 0 0 0 1.6733 4.5870 0.1051 O 0 0 0 0 0 0 -0.6351 3.8433 0.0160 C 0 0 0 0 0 0 -1.4190 4.9575 0.0662 C 0 0 0 0 0 0 -1.1373 6.4107 0.1523 C 0 0 0 0 0 0 0.0417 7.1873 0.2113 C 0 0 0 0 0 0 -0.0682 8.5944 0.2896 C 0 0 0 0 0 0 -1.3340 9.2239 0.3086 C 0 0 0 0 0 0 -2.5114 8.4509 0.2487 C 0 0 0 0 0 0 -2.3696 7.0556 0.1716 C 0 0 0 0 0 0 -3.3793 6.1038 0.1023 N 0 0 0 0 0 0 -2.8851 4.8652 0.0379 C 0 0 0 0 0 0 -3.5859 3.8570 -0.0316 O 0 0 0 0 0 0 -1.0854 2.5413 -0.0667 N 0 0 0 0 0 0 -0.0901 1.6455 -0.1073 C 0 0 0 0 0 0 -0.2982 -0.0019 -0.2209 S 0 0 0 0 0 0 4.5371 2.9455 -1.4466 H 0 0 0 0 0 0 4.2674 2.0377 -3.0347 H 0 0 0 0 0 0 2.3416 0.9040 -2.0883 H 0 0 0 0 0 0 3.0970 2.4802 0.4652 H 0 0 0 0 0 0 2.4435 0.8756 0.4685 H 0 0 0 0 0 0 1.0300 6.7666 0.1992 H 0 0 0 0 0 0 0.8289 9.1957 0.3351 H 0 0 0 0 0 0 -1.3985 10.3010 0.3686 H 0 0 0 0 0 0 -3.4838 8.9215 0.2618 H 0 0 0 0 0 0 -4.3621 6.3259 0.0998 H 0 0 0 0 0 0 -2.0684 2.2993 -0.1005 H 0 0 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 M END > ZINC03983335 > 24.9829 > 0.000253923 > 1 > ZINC03983335-879 $$$$ ZINC03983441 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 4.4516 -1.4144 -1.4075 C 0 0 0 0 0 0 5.4389 -2.2453 -1.9710 C 0 0 0 0 0 0 6.7737 -2.1428 -1.5384 C 0 0 0 0 0 0 7.1200 -1.2112 -0.5423 C 0 0 0 0 0 0 6.1338 -0.3789 0.0227 C 0 0 0 0 0 0 4.7898 -0.4743 -0.4122 C 0 0 0 0 0 0 3.7286 0.3130 0.0990 N 0 0 0 0 0 0 3.7261 1.3803 0.9116 C 0 0 0 0 0 0 4.7292 1.8598 1.4457 O 0 0 0 0 0 0 2.3289 1.9579 1.1884 C 0 0 1 0 0 0 1.7842 1.1304 1.6490 H 0 0 0 0 0 0 2.2650 3.1404 2.2133 C 0 0 2 0 0 0 2.8005 2.9317 3.1398 H 0 0 0 0 0 0 0.7730 3.3496 2.4607 C 0 0 0 0 0 0 0.0554 3.6484 1.3642 C 0 0 0 0 0 0 0.8660 3.7533 0.0745 C 0 0 2 0 0 0 0.2389 4.0428 -0.7697 H 0 0 0 0 0 0 1.5871 2.3819 -0.1449 C 0 0 2 0 0 0 2.3134 2.5228 -0.9465 H 0 0 0 0 0 0 0.6736 1.2520 -0.6539 C 0 0 0 0 0 0 -0.4883 1.5294 -1.0164 O 0 0 0 0 0 0 2.0031 4.7664 0.2888 C 0 0 2 0 0 0 2.5705 4.9971 -0.6108 H 0 0 0 0 0 0 2.8248 4.3996 1.5214 C 0 0 1 0 0 0 3.9057 4.4033 1.3939 H 0 0 0 0 0 0 2.1282 5.7456 1.4411 C 0 0 0 0 0 0 8.1927 -3.3338 -2.3436 Br 0 0 0 0 0 0 3.4246 -1.4943 -1.7413 H 0 0 0 0 0 0 5.1702 -2.9598 -2.7340 H 0 0 0 0 0 0 8.1438 -1.1351 -0.2096 H 0 0 0 0 0 0 6.4281 0.3216 0.7885 H 0 0 0 0 0 0 2.7795 0.0981 -0.2568 H 0 0 0 0 0 0 0.3458 3.2148 3.4423 H 0 0 0 0 0 0 -1.0161 3.7794 1.3495 H 0 0 0 0 0 0 1.2601 5.9326 2.0686 H 0 0 0 0 0 0 2.7590 6.6165 1.2786 H 0 0 0 0 0 0 1.1940 0.1124 -0.7066 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 35 1 0 0 0 26 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC03983441 > 10_S_8_18_12_11 > 12_R_10_24_14_13 > 16_S_18_22_15_17 > 18_S_20_10_16_19 > 22_S_16_24_26_23 > 24_R_12_22_26_25 > 16.6965 > 9.06257e-05 > 1 > 10_S_8_18_12_11 > 12_R_10_24_14_13 > 16_S_18_22_15_17 > 18_S_20_10_16_19 > 22_S_16_24_26_23 > 24_R_12_22_26_25 > 10_S_8_18_12_11 > 12_R_10_24_14_13 > 16_S_18_22_15_17 > 18_S_20_10_16_19 > 22_S_16_24_26_23 > 24_R_12_22_26_25 > ZINC03983441-880 $$$$ ZINC03998422 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.4036 1.1835 -0.6235 C 0 0 0 0 0 0 1.0546 1.8039 -0.3215 C 0 0 0 0 0 0 -0.0853 1.1006 -0.1900 C 0 0 0 0 0 0 -1.3533 1.7915 0.0980 C 0 0 0 0 0 0 -2.5995 1.1385 0.2448 C 0 0 0 0 0 0 -3.7372 1.8199 0.5060 N 0 0 0 0 0 0 -3.7197 3.1498 0.6334 N 0 0 0 0 0 0 -2.5690 3.8487 0.5048 C 0 0 0 0 0 0 -1.3354 3.2012 0.2318 C 0 0 0 0 0 0 -0.0292 3.9425 0.0780 C 0 0 0 0 0 0 1.0614 3.1982 -0.1853 N 0 0 0 0 0 0 0.0351 5.1666 0.1881 O 0 0 0 0 0 0 -2.6560 5.2016 0.6508 O 0 0 0 0 0 0 -2.7633 -0.3704 0.1141 C 0 0 0 0 0 0 -2.6089 -0.8787 -1.3131 C 0 0 0 0 0 0 -3.3564 -0.2951 -2.3597 C 0 0 0 0 0 0 -3.2112 -0.7615 -3.6808 C 0 0 0 0 0 0 -2.3231 -1.8163 -3.9620 C 0 0 0 0 0 0 -1.5823 -2.4076 -2.9215 C 0 0 0 0 0 0 -1.7254 -1.9428 -1.5992 C 0 0 0 0 0 0 -2.1110 -2.4828 -5.8556 Br 0 0 0 0 0 0 2.3651 0.6421 -1.5697 H 0 0 0 0 0 0 3.1954 1.9302 -0.6951 H 0 0 0 0 0 0 2.6774 0.4761 0.1602 H 0 0 0 0 0 0 -0.0832 0.0263 -0.3008 H 0 0 0 0 0 0 1.9379 3.6847 -0.2931 H 0 0 0 0 0 0 -1.8021 5.6053 0.5416 H 0 0 0 0 0 0 -2.0475 -0.8593 0.7749 H 0 0 0 0 0 0 -3.7509 -0.6630 0.4743 H 0 0 0 0 0 0 -4.0433 0.5152 -2.1537 H 0 0 0 0 0 0 -3.7810 -0.3122 -4.4810 H 0 0 0 0 0 0 -0.9062 -3.2202 -3.1433 H 0 0 0 0 0 0 -1.1534 -2.4098 -0.8104 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 11 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 11 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 M END > ZINC03998422 > 16.6721 > 0.000117539 > 1 > ZINC03998422-881 $$$$ ZINC04000550 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.5000 -1.9142 0.3314 C 0 0 0 0 0 0 -0.6409 -0.5284 0.0505 O 0 0 0 0 0 0 0.3761 0.1216 -0.6209 C 0 0 0 0 0 0 1.5594 -0.5353 -1.0483 C 0 0 0 0 0 0 2.5681 0.1718 -1.7277 C 0 0 0 0 0 0 2.4051 1.5396 -1.9970 C 0 0 0 0 0 0 1.2372 2.1992 -1.5833 C 0 0 0 0 0 0 0.2215 1.5094 -0.8806 C 0 0 0 0 0 0 -1.0170 2.2162 -0.4484 C 0 0 0 0 0 0 -1.1649 3.4004 0.0093 N 0 0 0 0 0 0 -0.0817 4.2189 0.3366 C 0 0 0 0 0 0 0.8715 3.8279 1.3234 C 0 0 0 0 0 0 1.9665 4.6596 1.6572 C 0 0 0 0 0 0 2.0585 5.8865 0.9844 C 0 0 0 0 0 0 1.1300 6.2808 0.0454 C 0 0 0 0 0 0 0.0344 5.4771 -0.3054 C 0 0 0 0 0 0 1.5323 7.5425 -0.4014 N 0 0 0 0 0 0 1.0477 8.0934 -1.0908 H 0 0 0 0 0 0 2.6565 7.9105 0.2326 C 0 0 0 0 0 0 3.2649 8.9600 0.0734 O 0 0 0 0 0 0 2.9923 6.9209 1.0749 N 0 0 0 0 0 0 3.7944 6.9251 1.6831 H 0 0 0 0 0 0 3.8447 2.5567 -2.9795 Br 0 0 0 0 0 0 -1.3848 -2.2641 0.8632 H 0 0 0 0 0 0 -0.4141 -2.5010 -0.5842 H 0 0 0 0 0 0 0.3637 -2.1070 0.9692 H 0 0 0 0 0 0 1.7227 -1.5864 -0.8673 H 0 0 0 0 0 0 3.4671 -0.3338 -2.0486 H 0 0 0 0 0 0 1.1274 3.2479 -1.8152 H 0 0 0 0 0 0 -1.9227 1.6125 -0.5506 H 0 0 0 0 0 0 0.7634 2.8794 1.8294 H 0 0 0 0 0 0 2.6922 4.3620 2.3994 H 0 0 0 0 0 0 -0.6889 5.8001 -1.0397 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 M END > ZINC04000550 > 15.4124 > 8.34044e-05 > 1 > ZINC04000550-882 $$$$ ZINC04000901 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.5204 1.6034 -0.4176 C 0 0 0 0 0 0 0.0705 1.1182 -0.2682 C 0 0 1 0 0 0 0.0192 0.0380 -0.4061 H 0 0 0 0 0 0 -0.5190 1.4560 1.0950 C 0 0 0 0 0 0 0.0187 1.1140 2.1441 O 0 0 0 0 0 0 -1.6586 2.1468 1.0445 N 0 0 0 0 0 0 -2.1764 2.5223 -0.1915 C 0 0 0 0 0 0 -3.2714 3.1953 -0.3981 N 0 0 0 0 0 0 -4.0886 3.6318 0.6344 C 0 0 0 0 0 0 -3.9421 3.4574 1.8468 O 0 0 0 0 0 0 -5.1091 4.3310 0.1161 N 0 0 0 0 0 0 -6.1864 4.9711 0.7833 C 0 0 0 0 0 0 -6.7060 4.5274 2.0235 C 0 0 0 0 0 0 -7.7931 5.1980 2.6172 C 0 0 0 0 0 0 -8.3753 6.3067 1.9756 C 0 0 0 0 0 0 -7.8738 6.7423 0.7353 C 0 0 0 0 0 0 -6.7873 6.0732 0.1392 C 0 0 0 0 0 0 -9.7065 7.1256 2.7043 Cl 0 0 0 0 0 0 -1.0322 1.9034 -1.4524 S 0 0 0 0 0 0 1.5995 2.6788 -0.2546 H 0 0 0 0 0 0 2.1729 1.1102 0.3042 H 0 0 0 0 0 0 1.9051 1.3863 -1.4140 H 0 0 0 0 0 0 -2.1252 2.4078 1.9002 H 0 0 0 0 0 0 -5.0591 4.4692 -0.8817 H 0 0 0 0 0 0 -6.2950 3.6678 2.5304 H 0 0 0 0 0 0 -8.1850 4.8584 3.5644 H 0 0 0 0 0 0 -8.3248 7.5902 0.2414 H 0 0 0 0 0 0 -6.4143 6.4200 -0.8134 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC04000901 > 2_S_19_4_1_3 > -11.682 > 8.68779e-05 > 1 > 2_S_19_4_1_3 > 2_S_19_4_1_3 > ZINC04000901-883 $$$$ ZINC04000902 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.5635 1.4268 -1.4815 C 0 0 0 0 0 0 0.1949 1.0846 -0.1902 C 0 0 2 0 0 0 0.4165 0.0177 -0.1555 H 0 0 0 0 0 0 -0.5914 1.4517 1.0617 C 0 0 0 0 0 0 -1.7286 1.0373 1.2659 O 0 0 0 0 0 0 0.0612 2.2527 1.9048 N 0 0 0 0 0 0 1.3350 2.7038 1.5718 C 0 0 0 0 0 0 2.0891 3.4865 2.2883 N 0 0 0 0 0 0 1.6936 3.9854 3.5208 C 0 0 0 0 0 0 0.6217 3.8083 4.1052 O 0 0 0 0 0 0 2.6960 4.7102 4.0391 N 0 0 0 0 0 0 2.7522 5.4050 5.2760 C 0 0 0 0 0 0 1.6102 5.9410 5.9189 C 0 0 0 0 0 0 1.7437 6.6398 7.1345 C 0 0 0 0 0 0 3.0146 6.8178 7.7115 C 0 0 0 0 0 0 4.1550 6.3016 7.0691 C 0 0 0 0 0 0 4.0243 5.6030 5.8531 C 0 0 0 0 0 0 3.1755 7.6741 9.1996 Cl 0 0 0 0 0 0 1.7374 1.9985 -0.0477 S 0 0 0 0 0 0 0.0358 1.1926 -2.3611 H 0 0 0 0 0 0 -1.4912 0.8572 -1.5514 H 0 0 0 0 0 0 -0.8212 2.4857 -1.5235 H 0 0 0 0 0 0 -0.3793 2.5405 2.7657 H 0 0 0 0 0 0 3.5453 4.7012 3.4953 H 0 0 0 0 0 0 0.6244 5.8394 5.4914 H 0 0 0 0 0 0 0.8702 7.0448 7.6234 H 0 0 0 0 0 0 5.1304 6.4433 7.5102 H 0 0 0 0 0 0 4.9097 5.2131 5.3725 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 M END > ZINC04000902 > 2_R_19_4_1_3 > -11.681 > 9.40605e-05 > 1 > 2_R_19_4_1_3 > 2_R_19_4_1_3 > ZINC04000902-884 $$$$ ZINC04011412 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.2142 -7.0783 -0.3634 C 0 0 0 0 0 0 1.1496 -6.3224 0.1938 O 0 0 0 0 0 0 1.2268 -4.9483 0.1301 C 0 0 0 0 0 0 0.1439 -4.2206 0.6579 C 0 0 0 0 0 0 0.1413 -2.8123 0.6333 C 0 0 0 0 0 0 1.2229 -2.0891 0.0817 C 0 0 0 0 0 0 2.3069 -2.8248 -0.4477 C 0 0 0 0 0 0 2.3147 -4.2340 -0.4276 C 0 0 0 0 0 0 1.2299 -0.6094 0.0692 C 0 0 0 0 0 0 2.4292 0.1193 0.2435 C 0 0 0 0 0 0 2.3755 1.5000 0.2166 C 0 0 0 0 0 0 1.1632 2.0915 0.0215 N 0 0 0 0 0 0 0.0059 1.3103 -0.1434 C 0 0 0 0 0 0 0.0490 -0.0319 -0.1166 N 0 0 0 0 0 0 -1.0078 2.1933 -0.3100 C 0 0 0 0 0 0 -0.4238 3.4846 -0.2402 C 0 0 0 0 0 0 0.8827 3.4267 -0.0405 N 0 0 0 0 0 0 -1.2564 4.7272 -0.3849 C 0 0 0 0 0 0 -2.4893 4.5912 -0.5688 O 0 0 0 0 0 0 3.6059 2.3773 0.3983 C 0 0 0 0 0 0 4.6847 1.6064 0.5719 F 0 0 0 0 0 0 3.8310 3.1292 -0.6793 F 0 0 0 0 0 0 3.4975 3.1504 1.4789 F 0 0 0 0 0 0 3.1566 -6.8750 0.1470 H 0 0 0 0 0 0 1.9996 -8.1405 -0.2480 H 0 0 0 0 0 0 2.3290 -6.8790 -1.4297 H 0 0 0 0 0 0 -0.6970 -4.7475 1.0842 H 0 0 0 0 0 0 -0.7028 -2.2744 1.0416 H 0 0 0 0 0 0 3.1414 -2.3022 -0.8903 H 0 0 0 0 0 0 3.1674 -4.7419 -0.8502 H 0 0 0 0 0 0 3.3729 -0.3857 0.4117 H 0 0 0 0 0 0 -2.0622 2.0406 -0.4685 H 0 0 0 0 0 0 -0.7213 5.8561 -0.3214 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 M CHG 1 33 -1 M END > ZINC04011412 > -15.3568 > 0.000135031 > 1 > ZINC04011412-885 $$$$ ZINC04015108 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.9707 0.7313 2.4029 C 0 0 0 0 0 0 -0.3802 1.4465 2.2995 C 0 0 0 0 0 0 -0.4225 2.5987 2.7331 O 0 0 0 0 0 0 -1.4700 0.8152 1.7700 N 0 0 0 0 0 0 -1.4286 -0.3987 1.0496 C 0 0 0 0 0 0 -0.4686 -0.8088 0.1971 C 0 0 0 0 0 0 -0.5356 -2.0912 -0.4830 C 0 0 0 0 0 0 0.3932 -2.6289 -1.3037 C 0 0 0 0 0 0 1.6907 -2.0688 -1.6846 C 0 0 0 0 0 0 2.1845 -1.0054 -1.3173 O 0 0 0 0 0 0 2.3348 -2.8859 -2.5217 N 0 0 0 0 0 0 1.7683 -4.0462 -2.8854 C 0 0 0 0 0 0 2.4415 -5.1629 -3.9084 S 0 0 0 0 0 0 0.2244 -4.1863 -2.1101 S 0 0 0 0 0 0 -2.7822 1.3103 2.0432 C 0 0 0 0 0 0 -3.6987 0.5354 2.7930 C 0 0 0 0 0 0 -4.9992 1.0154 3.0433 C 0 0 0 0 0 0 -5.3959 2.2709 2.5449 C 0 0 0 0 0 0 -4.4913 3.0478 1.7967 C 0 0 0 0 0 0 -3.1908 2.5695 1.5450 C 0 0 0 0 0 0 0.8558 -0.3402 2.5630 H 0 0 0 0 0 0 1.5280 1.1264 3.2522 H 0 0 0 0 0 0 1.5701 0.9061 1.5103 H 0 0 0 0 0 0 -2.2914 -1.0226 1.2312 H 0 0 0 0 0 0 0.3653 -0.1548 -0.0001 H 0 0 0 0 0 0 -1.4313 -2.6767 -0.3308 H 0 0 0 0 0 0 3.2436 -2.6405 -2.8776 H 0 0 0 0 0 0 -3.4061 -0.4259 3.1895 H 0 0 0 0 0 0 -5.6925 0.4216 3.6212 H 0 0 0 0 0 0 -6.3925 2.6403 2.7396 H 0 0 0 0 0 0 -4.7924 4.0137 1.4175 H 0 0 0 0 0 0 -2.5023 3.1756 0.9732 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 15 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC04015108 > 25.1451 > 0.000132551 > 1 > ZINC04015108-886 $$$$ ZINC04019149 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 8.3037 7.3188 -0.6070 C 0 0 0 0 0 0 7.2761 6.6592 0.0986 C 0 0 0 0 0 0 6.1915 6.1254 -0.6375 C 0 0 0 0 0 0 5.0880 5.4644 -0.3046 N 0 0 0 0 0 0 4.4630 5.2348 -1.4746 C 0 0 0 0 0 0 5.1054 5.7199 -2.5501 N 0 0 0 0 0 0 6.1951 6.2824 -2.0503 C 0 0 0 0 0 0 7.1852 6.9202 -2.7405 N 0 0 0 0 0 0 7.1876 7.0312 -3.7441 H 0 0 0 0 0 0 8.2109 7.4210 -2.0133 C 0 0 0 0 0 0 2.9301 4.3780 -1.5921 S 0 0 0 0 0 0 2.5217 3.9108 0.1110 C 0 0 0 0 0 0 1.2165 3.1321 0.1304 C 0 0 0 0 0 0 -0.0023 3.8540 0.1527 C 0 0 0 0 0 0 -1.2030 3.1286 0.1647 C 0 0 0 0 0 0 -1.2161 1.7506 0.1524 C 0 0 0 0 0 0 -0.0280 1.0051 0.1257 C 0 0 0 0 0 0 1.1995 1.7070 0.1128 C 0 0 0 0 0 0 2.6657 0.7926 0.0728 Cl 0 0 0 0 0 0 -2.4989 1.3073 0.1672 O 0 0 0 0 0 0 -3.3026 2.4594 0.1820 C 0 0 0 0 0 0 -2.4765 3.5956 0.1872 O 0 0 0 0 0 0 9.1491 7.7395 -0.0813 H 0 0 0 0 0 0 7.3111 6.5606 1.1726 H 0 0 0 0 0 0 8.9898 7.9233 -2.5708 H 0 0 0 0 0 0 2.4235 4.8145 0.7131 H 0 0 0 0 0 0 3.3416 3.3386 0.5443 H 0 0 0 0 0 0 -0.0153 4.9338 0.1537 H 0 0 0 0 0 0 -0.0522 -0.0739 0.1121 H 0 0 0 0 0 0 -3.9295 2.4577 1.0745 H 0 0 0 0 0 0 -3.9378 2.4735 -0.7046 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M END > ZINC04019149 > 13.3718 > 7.27484e-05 > 1 > ZINC04019149-887 $$$$ ZINC04021066 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.4598 5.1663 0.0098 C 0 0 0 0 0 0 2.3664 3.7503 0.0023 O 0 0 0 0 0 0 1.1117 3.1750 0.0078 C 0 0 0 0 0 0 -0.0960 3.9164 0.0204 C 0 0 0 0 0 0 -1.3430 3.2608 0.0255 C 0 0 0 0 0 0 -1.4194 1.8510 0.0180 C 0 0 0 0 0 0 -0.2133 1.1146 0.0054 C 0 0 0 0 0 0 1.0354 1.7650 0.0004 C 0 0 0 0 0 0 2.4748 0.8105 -0.0151 Cl 0 0 0 0 0 0 -2.7108 1.1694 0.0232 C 0 0 0 0 0 0 -4.0026 1.6163 0.0344 C 0 0 0 0 0 0 -4.8313 0.4593 0.0340 C 0 0 0 0 0 0 -3.9908 -0.6188 0.0226 C 0 0 0 0 0 0 -2.6974 -0.1934 0.0160 O 0 0 0 0 0 0 -4.2364 -2.0273 0.0169 C 0 0 0 0 0 0 -3.3774 -3.0674 0.0056 C 0 0 0 0 0 0 -3.8219 -4.4628 0.0014 C 0 0 0 0 0 0 -4.9868 -4.8521 0.0073 O 0 0 0 0 0 0 -2.7915 -5.3110 -0.0101 N 0 0 0 0 0 0 -1.5877 -4.7684 -0.0154 C 0 0 0 0 0 0 -0.5522 -5.4253 -0.0259 O 0 0 0 0 0 0 -1.6055 -3.0343 -0.0063 S 0 0 0 0 0 0 3.5104 5.4563 0.0041 H 0 0 0 0 0 0 1.9933 5.6014 -0.8751 H 0 0 0 0 0 0 2.0058 5.5911 0.9060 H 0 0 0 0 0 0 -0.0932 4.9951 0.0265 H 0 0 0 0 0 0 -2.2430 3.8588 0.0351 H 0 0 0 0 0 0 -0.2282 0.0343 -0.0006 H 0 0 0 0 0 0 -4.3110 2.6503 0.0419 H 0 0 0 0 0 0 -5.9110 0.4212 0.0412 H 0 0 0 0 0 0 -5.2889 -2.2786 0.0228 H 0 0 0 0 0 0 -2.9215 -6.3073 -0.0144 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M END > ZINC04021066 > -15.7939 > 0.000132605 > 1 > ZINC04021066-888 $$$$ ZINC04025168 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -12.2123 1.6526 -0.6000 C 0 0 0 0 0 0 -11.4345 2.6503 0.0445 O 0 0 0 0 0 0 -10.0625 2.5313 -0.0016 C 0 0 0 0 0 0 -9.3117 3.5234 0.6582 C 0 0 0 0 0 0 -7.9038 3.4786 0.6628 C 0 0 0 0 0 0 -7.2151 2.4359 0.0070 C 0 0 0 0 0 0 -7.9650 1.4450 -0.6606 C 0 0 0 0 0 0 -9.3733 1.4871 -0.6662 C 0 0 0 0 0 0 -5.7463 2.3953 0.0231 C 0 0 0 0 0 0 -4.8695 1.3407 -0.0050 C 0 0 0 0 0 0 -3.5806 1.8340 0.0191 N 0 0 0 0 0 0 -2.3688 1.2202 0.0060 C 0 0 0 0 0 0 -1.2253 1.9834 0.0374 C 0 0 0 0 0 0 -1.3125 3.3985 0.0860 C 0 0 0 0 0 0 -2.5420 4.0251 0.1024 C 0 0 0 0 0 0 -3.7247 3.2422 0.0686 C 0 0 0 0 0 0 -5.0155 3.5836 0.0768 N 0 0 0 0 0 0 0.1233 1.3247 0.0196 C 0 0 0 0 0 0 0.1594 0.0760 -0.0264 O 0 0 0 0 0 0 -5.3131 -0.6354 -0.0345 Br 0 0 0 0 0 0 -13.2699 1.8799 -0.4677 H 0 0 0 0 0 0 -12.0129 1.6230 -1.6720 H 0 0 0 0 0 0 -12.0307 0.6665 -0.1703 H 0 0 0 0 0 0 -9.8212 4.3281 1.1669 H 0 0 0 0 0 0 -7.3443 4.2490 1.1738 H 0 0 0 0 0 0 -7.4596 0.6475 -1.1836 H 0 0 0 0 0 0 -9.8983 0.7044 -1.1910 H 0 0 0 0 0 0 -2.3323 0.1365 -0.0307 H 0 0 0 0 0 0 -0.3930 3.9788 0.1105 H 0 0 0 0 0 0 -2.6204 5.1035 0.1402 H 0 0 0 0 0 0 1.1431 2.0459 0.0504 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04025168 > -6.30471 > 6.88225e-05 > 1 > ZINC04025168-889 $$$$ ZINC04025168 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -12.1988 1.7087 -0.6409 C 0 0 0 0 0 0 -11.4088 2.6804 0.0298 O 0 0 0 0 0 0 -10.0397 2.5394 -0.0007 C 0 0 0 0 0 0 -9.2861 3.4949 0.7076 C 0 0 0 0 0 0 -7.8796 3.4322 0.7334 C 0 0 0 0 0 0 -7.1984 2.4044 0.0446 C 0 0 0 0 0 0 -7.9499 1.4443 -0.6651 C 0 0 0 0 0 0 -9.3569 1.5078 -0.6899 C 0 0 0 0 0 0 -5.7347 2.3381 0.0552 C 0 0 0 0 0 0 -4.8423 1.2903 0.0481 C 0 0 0 0 0 0 -3.6063 1.8795 0.0449 N 0 0 0 0 0 0 -2.3958 1.2304 0.0403 C 0 0 0 0 0 0 -1.2574 2.0035 0.0329 C 0 0 0 0 0 0 -1.3419 3.4199 0.0310 C 0 0 0 0 0 0 -2.5803 4.0412 0.0363 C 0 0 0 0 0 0 -3.6834 3.2004 0.0438 C 0 0 0 0 0 0 0.0913 1.3668 0.0252 C 0 0 0 0 0 0 0.1339 0.1206 0.0244 O 0 0 0 0 0 0 -5.2225 -0.6942 0.0570 Br 0 0 0 0 0 0 -13.2537 1.9492 -0.5089 H 0 0 0 0 0 0 -11.9950 1.6995 -1.7125 H 0 0 0 0 0 0 -12.0354 0.7104 -0.2327 H 0 0 0 0 0 0 -9.8010 4.2803 1.2426 H 0 0 0 0 0 0 -7.3386 4.1716 1.3046 H 0 0 0 0 0 0 -7.4531 0.6487 -1.2022 H 0 0 0 0 0 0 -9.8899 0.7511 -1.2457 H 0 0 0 0 0 0 -2.3586 0.1415 0.0414 H 0 0 0 0 0 0 -0.4115 3.9871 0.0248 H 0 0 0 0 0 0 -2.6782 5.1206 0.0345 H 0 0 0 0 0 0 1.0862 2.1194 0.0190 O 0 5 0 0 0 0 -4.9823 3.5222 0.0481 N 0 3 0 0 0 0 -5.3770 4.4505 0.0238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 31 2 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 31 32 1 0 0 0 M CHG 2 30 -1 31 1 M END > ZINC04025168 > -31.8343 > 6.08593e-05 > 1 > ZINC04025168-890 $$$$ ZINC04031930 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -5.1423 -0.6586 -0.5928 C 0 0 0 0 0 0 -3.7244 -1.0162 -0.2610 C 0 0 0 0 0 0 -3.2137 -2.2513 0.0784 C 0 0 0 0 0 0 -1.4908 -2.1756 0.3784 S 0 0 0 0 0 0 -1.5395 -0.4554 0.0391 C 0 0 0 0 0 0 -2.7542 -0.0093 -0.2859 N 0 0 0 0 0 0 -0.3738 0.3441 0.0788 N 0 0 0 0 0 0 -0.2582 1.6795 0.0033 C 0 0 0 0 0 0 -1.1902 2.4799 0.0222 O 0 0 0 0 0 0 1.1582 2.1774 0.0175 C 0 0 0 0 0 0 1.4710 3.3857 0.6798 C 0 0 0 0 0 0 2.7926 3.8744 0.6900 C 0 0 0 0 0 0 3.8105 3.1616 0.0279 C 0 0 0 0 0 0 3.5039 1.9674 -0.6501 C 0 0 0 0 0 0 2.1843 1.4784 -0.6609 C 0 0 0 0 0 0 4.9571 0.9484 -1.6111 Br 0 0 0 0 0 0 -3.8962 -3.5405 0.2090 C 0 0 0 0 0 0 -5.1019 -3.6621 0.0049 O 0 0 0 0 0 0 -3.0969 -4.7762 0.6091 C 0 0 0 0 0 0 -5.8101 -0.8867 0.2381 H 0 0 0 0 0 0 -5.2487 0.4034 -0.8167 H 0 0 0 0 0 0 -5.4954 -1.2144 -1.4614 H 0 0 0 0 0 0 0.4922 -0.1547 0.1851 H 0 0 0 0 0 0 0.6896 3.9413 1.1818 H 0 0 0 0 0 0 3.0232 4.7979 1.2016 H 0 0 0 0 0 0 4.8250 3.5326 0.0308 H 0 0 0 0 0 0 1.9733 0.5724 -1.2095 H 0 0 0 0 0 0 -2.6361 -4.6313 1.5856 H 0 0 0 0 0 0 -3.7529 -5.6448 0.6646 H 0 0 0 0 0 0 -2.3187 -4.9803 -0.1255 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 27 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC04031930 > -18.3879 > 8.93199e-05 > 1 > ZINC04031930-891 $$$$ ZINC04050329 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -4.6793 1.8204 0.4872 C 0 0 0 0 0 0 -3.3240 2.1795 0.2945 O 0 0 0 0 0 0 -2.4260 1.2242 0.0116 C 0 0 0 0 0 0 -2.6891 0.0254 -0.0962 O 0 0 0 0 0 0 -1.0743 1.7497 -0.1601 C 0 0 0 0 0 0 0.0981 1.0996 -0.4499 C 0 0 0 0 0 0 1.1213 2.0882 -0.5048 C 0 0 0 0 0 0 0.4839 3.2665 -0.2443 C 0 0 0 0 0 0 -0.8458 3.0906 -0.0292 O 0 0 0 0 0 0 1.1115 4.4641 -0.1987 N 0 0 0 0 0 0 0.5572 5.6668 0.0198 C 0 0 0 0 0 0 -0.6496 5.8814 0.1140 O 0 0 0 0 0 0 1.5321 6.8081 0.0456 C 0 0 0 0 0 0 1.1532 8.0660 -0.4740 C 0 0 0 0 0 0 2.0509 9.1517 -0.4443 C 0 0 0 0 0 0 3.3324 8.9889 0.1159 C 0 0 0 0 0 0 3.7114 7.7444 0.6530 C 0 0 0 0 0 0 2.8151 6.6592 0.6233 C 0 0 0 0 0 0 5.2754 7.5455 1.3509 Cl 0 0 0 0 0 0 -5.0880 1.3510 -0.4086 H 0 0 0 0 0 0 -4.7825 1.1263 1.3223 H 0 0 0 0 0 0 -5.2708 2.7090 0.7070 H 0 0 0 0 0 0 0.1943 0.0341 -0.6024 H 0 0 0 0 0 0 2.1724 1.9438 -0.7087 H 0 0 0 0 0 0 2.1068 4.4594 -0.3401 H 0 0 0 0 0 0 0.1660 8.1971 -0.8974 H 0 0 0 0 0 0 1.7540 10.1094 -0.8472 H 0 0 0 0 0 0 4.0224 9.8196 0.1422 H 0 0 0 0 0 0 3.1208 5.7211 1.0626 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 29 1 0 0 0 M END > ZINC04050329 > -6.25839 > 0.000132834 > 1 > ZINC04050329-892 $$$$ ZINC04054526 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.6064 2.5341 1.9392 C 0 0 0 0 0 0 2.7661 3.3116 2.1290 C 0 0 0 0 0 0 3.5937 3.6211 1.0331 C 0 0 0 0 0 0 3.2621 3.1561 -0.2536 C 0 0 0 0 0 0 2.1024 2.3792 -0.4450 C 0 0 0 0 0 0 1.2756 2.0597 0.6531 C 0 0 0 0 0 0 0.1347 1.3169 0.4713 O 0 0 0 0 0 0 0.2041 -0.0543 0.3436 C 0 0 0 0 0 0 -0.9442 -0.7564 -0.0552 C 0 0 0 0 0 0 -0.8728 -2.1530 -0.1817 C 0 0 0 0 0 0 0.3426 -2.8101 0.0879 C 0 0 0 0 0 0 1.4387 -2.0099 0.4790 C 0 0 0 0 0 0 1.3724 -0.6722 0.6189 N 0 0 0 0 0 0 0.4143 -4.2793 -0.0360 C 0 0 0 0 0 0 1.3764 -5.0713 -0.5635 C 0 0 0 0 0 0 2.5904 -4.6647 -1.2916 C 0 0 0 0 0 0 2.9454 -3.5232 -1.5669 O 0 0 0 0 0 0 3.3137 -5.7200 -1.6726 N 0 0 0 0 0 0 2.8235 -6.9068 -1.3717 C 0 0 0 0 0 0 3.3751 -7.9623 -1.6655 O 0 0 0 0 0 0 1.3151 -6.8384 -0.5231 S 0 0 0 0 0 0 4.7067 4.3688 1.2162 F 0 0 0 0 0 0 0.9731 2.2944 2.7803 H 0 0 0 0 0 0 3.0251 3.6710 3.1135 H 0 0 0 0 0 0 3.9006 3.3952 -1.0906 H 0 0 0 0 0 0 1.8514 2.0185 -1.4314 H 0 0 0 0 0 0 -1.8620 -0.2263 -0.2604 H 0 0 0 0 0 0 -1.7451 -2.7126 -0.4862 H 0 0 0 0 0 0 2.3897 -2.4569 0.7276 H 0 0 0 0 0 0 -0.4085 -4.7922 0.4404 H 0 0 0 0 0 0 4.1759 -5.6148 -2.1779 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M END > ZINC04054526 > -30.3719 > 8.72355e-05 > 1 > ZINC04054526-893 $$$$ ZINC04074965 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -7.2792 4.2970 0.1030 C 0 0 0 0 0 0 -6.0908 3.3516 0.0760 C 0 0 0 0 0 0 -6.2033 2.0002 0.0385 C 0 0 0 0 0 0 -4.9662 1.1603 0.0209 C 0 0 0 0 0 0 -3.6749 1.9091 0.0344 C 0 0 0 0 0 0 -2.4361 1.2270 0.0159 C 0 0 0 0 0 0 -1.2168 1.9429 0.0280 C 0 0 0 0 0 0 -1.2499 3.3539 0.0587 C 0 0 0 0 0 0 -2.4764 4.0443 0.0772 C 0 0 0 0 0 0 -3.6876 3.3254 0.0652 C 0 0 0 0 0 0 -4.8599 3.9895 0.0834 N 0 0 0 0 0 0 0.1024 1.2177 0.0085 C 0 0 0 0 0 0 0.1017 -0.0326 -0.0180 O 0 0 0 0 0 0 -5.0198 -0.0726 -0.0078 O 0 0 0 0 0 0 -7.5390 1.2605 0.0423 C 0 0 0 0 0 0 -7.9851 0.9545 -1.3775 C 0 0 0 0 0 0 -8.2645 -0.2631 -1.8728 C 0 0 0 0 0 0 -8.1731 -1.7342 -0.9723 Cl 0 0 0 0 0 0 -8.7646 -0.5112 -3.5051 Cl 0 0 0 0 0 0 -7.9390 4.1019 -0.7430 H 0 0 0 0 0 0 -7.8496 4.1614 1.0224 H 0 0 0 0 0 0 -6.9727 5.3422 0.0518 H 0 0 0 0 0 0 -2.4043 0.1460 -0.0079 H 0 0 0 0 0 0 -0.3159 3.8978 0.0678 H 0 0 0 0 0 0 -2.4690 5.1229 0.1007 H 0 0 0 0 0 0 -4.8155 4.9974 0.1099 H 0 0 0 0 0 0 -7.4628 0.3540 0.6435 H 0 0 0 0 0 0 -8.3060 1.8663 0.5215 H 0 0 0 0 0 0 -8.0773 1.8090 -2.0318 H 0 0 0 0 0 0 1.1553 1.8945 0.0196 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 11 1 0 0 0 2 3 2 0 0 0 3 15 1 0 0 0 3 4 1 0 0 0 4 14 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 M CHG 1 30 -1 M END > ZINC04074965 > 10.5492 > 8.01568e-05 > 1 > ZINC04074965-894 $$$$ ZINC04074965 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -7.3644 3.8713 0.0824 C 0 0 0 0 0 0 -6.0493 3.1158 0.0766 C 0 0 0 0 0 0 -5.9999 1.7032 0.0381 C 0 0 0 0 0 0 -4.7290 1.0899 0.0136 C 0 0 0 0 0 0 -3.5746 1.8996 0.0393 C 0 0 0 0 0 0 -2.2794 1.3310 0.0171 C 0 0 0 0 0 0 -1.1317 2.1489 0.0431 C 0 0 0 0 0 0 -1.2914 3.5488 0.0920 C 0 0 0 0 0 0 -2.5823 4.1215 0.1133 C 0 0 0 0 0 0 -3.7330 3.3106 0.0868 C 0 0 0 0 0 0 -4.9514 3.8937 0.1035 N 0 0 0 0 0 0 0.2408 1.5289 0.0184 C 0 0 0 0 0 0 0.3238 0.2807 -0.0261 O 0 0 0 0 0 0 -4.6258 -0.2737 -0.0443 O 0 0 0 0 0 0 -7.2697 0.8605 0.0158 C 0 0 0 0 0 0 -7.7177 0.5143 -1.3914 C 0 0 0 0 0 0 -8.9821 0.5369 -1.8449 C 0 0 0 0 0 0 -10.3535 0.9890 -0.8966 Cl 0 0 0 0 0 0 -9.4019 0.1111 -3.4630 Cl 0 0 0 0 0 0 -8.0045 3.5302 -0.7309 H 0 0 0 0 0 0 -7.8837 3.7159 1.0275 H 0 0 0 0 0 0 -7.2067 4.9429 -0.0439 H 0 0 0 0 0 0 -2.1142 0.2660 -0.0197 H 0 0 0 0 0 0 -0.4054 4.1684 0.1117 H 0 0 0 0 0 0 -2.6925 5.1920 0.1493 H 0 0 0 0 0 0 -3.7156 -0.5350 -0.0433 H 0 0 0 0 0 0 -7.0833 -0.0743 0.5455 H 0 0 0 0 0 0 -8.0645 1.3497 0.5763 H 0 0 0 0 0 0 -6.9285 0.2069 -2.0633 H 0 0 0 0 0 0 1.2391 2.2811 0.0428 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 15 1 0 0 0 3 4 2 0 0 0 4 14 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 M CHG 1 30 -1 M END > ZINC04074965 > -22.621 > 0.000141989 > 1 > ZINC04074965-895 $$$$ ZINC04101973 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.7398 1.2324 0.0162 C 0 0 0 0 0 0 -1.4158 1.9365 0.0168 C 0 0 0 0 0 0 -0.1552 1.3791 0.0116 C 0 0 0 0 0 0 1.0907 2.6068 0.0149 S 0 0 0 0 0 0 -0.1624 3.8340 0.0233 C 0 0 0 0 0 0 -1.3969 3.3349 0.0235 N 0 0 0 0 0 0 0.1699 5.1788 0.0291 N 0 0 0 0 0 0 -0.5347 6.3702 0.0362 C 0 0 0 0 0 0 0.1095 7.5399 0.0404 N 0 0 0 0 0 0 -0.8105 8.5840 0.0473 C 0 0 0 0 0 0 -0.5145 9.9648 0.0533 C 0 0 0 0 0 0 -1.5423 10.9303 0.0600 C 0 0 0 0 0 0 -2.8908 10.5272 0.0608 C 0 0 0 0 0 0 -3.2154 9.1595 0.0549 C 0 0 0 0 0 0 -2.1843 8.2009 0.0483 C 0 0 0 0 0 0 -2.3045 6.4446 0.0401 S 0 0 0 0 0 0 -3.8746 11.4544 0.0672 F 0 0 0 0 0 0 0.2446 -0.0287 0.0041 C 0 0 0 0 0 0 -0.5814 -0.9389 0.0014 O 0 0 0 0 0 0 1.7264 -0.3894 -0.0007 C 0 0 0 0 0 0 -2.8454 0.5931 0.8928 H 0 0 0 0 0 0 -3.5721 1.9368 0.0212 H 0 0 0 0 0 0 -2.8490 0.6015 -0.8661 H 0 0 0 0 0 0 1.1638 5.3390 0.0278 H 0 0 0 0 0 0 0.5187 10.2747 0.0527 H 0 0 0 0 0 0 -1.3021 11.9837 0.0645 H 0 0 0 0 0 0 -4.2494 8.8510 0.0556 H 0 0 0 0 0 0 2.2171 0.0072 0.8876 H 0 0 0 0 0 0 1.8487 -1.4724 -0.0061 H 0 0 0 0 0 0 2.2135 0.0157 -0.8870 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 16 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 M END > ZINC04101973 > -42.0396 > 7.78819e-05 > 1 > ZINC04101973-896 $$$$ ZINC04107460 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 5.0628 4.0340 0.0913 C 0 0 0 0 0 0 3.6848 3.4112 0.0026 C 0 0 0 0 0 0 2.5482 4.1539 0.3802 C 0 0 0 0 0 0 1.2666 3.5761 0.2963 C 0 0 0 0 0 0 1.1070 2.2470 -0.1523 C 0 0 0 0 0 0 2.2505 1.5114 -0.5456 C 0 0 0 0 0 0 3.5326 2.0896 -0.4626 C 0 0 0 0 0 0 -0.2689 1.6515 -0.2410 C 0 0 0 0 0 0 -1.2388 2.3575 -0.5068 O 0 0 0 0 0 0 -0.3262 0.3522 0.0905 N 0 0 0 0 0 0 -1.4385 -0.5238 0.0817 C 0 0 0 0 0 0 -2.6124 -0.2534 -0.5051 N 0 0 0 0 0 0 -3.5366 -1.2966 -0.3780 C 0 0 0 0 0 0 -3.0012 -2.3571 0.3084 C 0 0 0 0 0 0 -1.3593 -2.1184 0.8213 S 0 0 0 0 0 0 -3.6613 -3.5609 0.6020 C 0 0 0 0 0 0 -4.2008 -4.5546 0.8461 N 0 0 0 0 0 0 -5.1038 -1.1846 -1.0308 Cl 0 0 0 0 0 0 5.4922 3.8592 1.0780 H 0 0 0 0 0 0 5.7329 3.6085 -0.6563 H 0 0 0 0 0 0 5.0143 5.1103 -0.0766 H 0 0 0 0 0 0 2.6517 5.1710 0.7307 H 0 0 0 0 0 0 0.3984 4.1561 0.5786 H 0 0 0 0 0 0 2.1575 0.5063 -0.9301 H 0 0 0 0 0 0 4.3983 1.5181 -0.7659 H 0 0 0 0 0 0 0.5459 -0.0362 0.4083 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 3 0 0 0 M END > ZINC04107460 > -6.48248 > 7.80299e-05 > 1 > ZINC04107460-897 $$$$ ZINC04117978 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.7688 6.1739 0.8501 C 0 0 0 0 0 0 0.1965 5.1853 0.2494 C 0 0 0 0 0 0 -0.0922 3.8075 -0.0550 C 0 0 0 0 0 0 0.9739 3.1207 -0.5785 C 0 0 0 0 0 0 1.0339 1.7984 -0.9579 N 0 0 0 0 0 0 -0.0794 1.1570 -0.7604 C 0 0 0 0 0 0 -1.2658 1.7103 -0.2242 N 0 0 0 0 0 0 -1.3595 3.0280 0.1095 C 0 0 0 0 0 0 -2.4152 3.5327 0.4982 O 0 0 0 0 0 0 -2.3876 0.7768 -0.0072 C 0 0 0 0 0 0 -2.8984 0.6743 1.4279 C 0 0 0 0 0 0 -2.0049 0.7119 2.5229 C 0 0 0 0 0 0 -2.4919 0.6073 3.8404 C 0 0 0 0 0 0 -3.8726 0.4539 4.0716 C 0 0 0 0 0 0 -4.7660 0.4056 2.9855 C 0 0 0 0 0 0 -4.2802 0.5140 1.6686 C 0 0 0 0 0 0 -6.0923 0.2477 3.2070 F 0 0 0 0 0 0 2.3657 4.1478 -0.7361 S 0 0 0 0 0 0 1.4956 5.5193 -0.0852 C 0 0 0 0 0 0 2.2610 6.7921 0.0012 C 0 0 0 0 0 0 1.6724 7.8213 0.4009 O 0 0 0 0 0 0 -0.2903 6.7551 1.6386 H 0 0 0 0 0 0 -1.1145 6.8827 0.0980 H 0 0 0 0 0 0 -1.6409 5.7098 1.3028 H 0 0 0 0 0 0 -0.1543 0.0979 -1.0095 H 0 0 0 0 0 0 -3.2086 1.1156 -0.6417 H 0 0 0 0 0 0 -2.1657 -0.2374 -0.3420 H 0 0 0 0 0 0 -0.9426 0.8332 2.3633 H 0 0 0 0 0 0 -1.8058 0.6504 4.6738 H 0 0 0 0 0 0 -4.2506 0.3759 5.0798 H 0 0 0 0 0 0 -4.9800 0.4810 0.8471 H 0 0 0 0 0 0 3.4683 6.8096 -0.3269 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 19 2 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04117978 > 12.1569 > 0.000105033 > 1 > ZINC04117978-898 $$$$ ZINC04134004 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.0654 4.9561 -0.2141 C 0 0 0 0 0 0 -1.1076 4.2121 0.0081 C 0 0 0 0 0 0 -1.5836 3.3113 -0.9742 C 0 0 0 0 0 0 -0.8795 3.1744 -2.1945 C 0 0 0 0 0 0 0.3006 3.9236 -2.4123 C 0 0 0 0 0 0 0.7688 4.8102 -1.4234 C 0 0 0 0 0 0 1.2026 3.7702 -3.8802 Cl 0 0 0 0 0 0 -1.4346 2.0698 -3.4079 Cl 0 0 0 0 0 0 -2.7850 2.5804 -0.7878 N 0 0 0 0 0 0 -3.3022 2.0854 0.3447 C 0 0 0 0 0 0 -2.7036 2.1208 1.4245 O 0 0 0 0 0 0 -4.6618 1.3512 0.2180 C 0 0 1 0 0 0 -4.5375 0.6493 -0.6080 H 0 0 0 0 0 0 -5.0121 0.5096 1.4761 C 0 0 0 0 0 0 -5.6191 1.3434 2.5952 C 0 0 0 0 0 0 -6.1358 2.5703 2.4055 C 0 0 0 0 0 0 -6.1786 3.2599 1.0514 C 0 0 0 0 0 0 -5.8679 2.2851 -0.1122 C 0 0 1 0 0 0 -6.7400 1.6442 -0.2389 H 0 0 0 0 0 0 -5.7448 3.0213 -1.4614 C 0 0 0 0 0 0 -4.9844 2.5191 -2.3212 O 0 0 0 0 0 0 0.4176 5.6413 0.5428 H 0 0 0 0 0 0 -1.6498 4.3455 0.9336 H 0 0 0 0 0 0 1.6687 5.3803 -1.5979 H 0 0 0 0 0 0 -3.4149 2.4834 -1.6000 H 0 0 0 0 0 0 -5.7220 -0.2736 1.2116 H 0 0 0 0 0 0 -4.1240 0.0021 1.8547 H 0 0 0 0 0 0 -5.6276 0.9022 3.5802 H 0 0 0 0 0 0 -6.5366 3.1239 3.2412 H 0 0 0 0 0 0 -5.4685 4.0880 1.0543 H 0 0 0 0 0 0 -7.1660 3.6989 0.9042 H 0 0 0 0 0 0 -6.3896 4.0793 -1.6106 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04134004 > 12_S_10_18_14_13 > 18_R_20_12_17_19 > -17.5447 > 9.52914e-05 > 1 > 12_S_10_18_14_13 > 18_R_20_12_17_19 > 12_S_10_18_14_13 > 18_R_20_12_17_19 > ZINC04134004-899 $$$$ ZINC04147050 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.1558 1.0246 -0.2866 C 0 0 0 0 0 0 -0.6469 1.4990 1.0632 C 0 0 0 0 0 0 -2.1375 1.7275 1.2107 C 0 0 0 0 0 0 -2.5018 2.1478 2.4348 N 0 0 0 0 0 0 -1.6079 2.3598 3.4841 C 0 0 0 0 0 0 -0.3255 2.1605 3.3483 N 0 0 0 0 0 0 0.1711 1.6958 2.0325 N 0 0 0 0 0 0 -2.5040 2.9209 4.9541 S 0 0 0 0 0 0 -1.1322 3.1118 6.1260 C 0 0 0 0 0 0 -1.6709 3.5878 7.4619 C 0 0 0 0 0 0 -1.7865 4.9690 7.7284 C 0 0 0 0 0 0 -2.2943 5.4098 8.9666 C 0 0 0 0 0 0 -2.6898 4.4734 9.9403 C 0 0 0 0 0 0 -2.5788 3.0951 9.6767 C 0 0 0 0 0 0 -2.0714 2.6517 8.4393 C 0 0 0 0 0 0 -3.4182 5.1068 11.7133 Br 0 0 0 0 0 0 -2.9408 1.5458 0.2967 O 0 0 0 0 0 0 -0.6202 0.0718 -0.5406 H 0 0 0 0 0 0 0.9262 0.8933 -0.2810 H 0 0 0 0 0 0 -0.4136 1.7521 -1.0561 H 0 0 0 0 0 0 -0.6132 2.1595 6.2442 H 0 0 0 0 0 0 -0.4083 3.8269 5.7327 H 0 0 0 0 0 0 -1.4896 5.6949 6.9850 H 0 0 0 0 0 0 -2.3838 6.4662 9.1732 H 0 0 0 0 0 0 -2.8859 2.3809 10.4265 H 0 0 0 0 0 0 -1.9940 1.5917 8.2437 H 0 0 0 0 0 0 -3.4817 2.3143 2.5852 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 7 2 0 0 0 3 4 1 0 0 0 3 17 2 0 0 0 4 27 1 0 0 0 4 5 1 0 0 0 5 8 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC04147050 > 12.0423 > 6.95675e-05 > 1 > ZINC04147050-900 $$$$ ZINC04147050 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.0393 1.0467 -0.0841 C 0 0 0 0 0 0 -0.6727 1.5113 1.1521 C 0 0 0 0 0 0 -2.1713 1.6885 1.1382 C 0 0 0 0 0 0 -2.7958 2.1253 2.3179 N 0 0 0 0 0 0 -2.0620 2.3570 3.3653 C 0 0 0 0 0 0 -0.6726 2.1808 3.3391 N 0 0 0 0 0 0 -0.0114 1.7646 2.2410 N 0 0 0 0 0 0 -2.7164 2.9284 4.9730 S 0 0 0 0 0 0 -1.2621 3.0815 6.0487 C 0 0 0 0 0 0 -1.6971 3.5547 7.4223 C 0 0 0 0 0 0 -1.7672 4.9353 7.7079 C 0 0 0 0 0 0 -2.1765 5.3736 8.9828 C 0 0 0 0 0 0 -2.5199 4.4356 9.9746 C 0 0 0 0 0 0 -2.4568 3.0582 9.6916 C 0 0 0 0 0 0 -2.0479 2.6171 8.4175 C 0 0 0 0 0 0 -3.1036 5.0655 11.8015 Br 0 0 0 0 0 0 -2.7912 1.4468 0.1032 O 0 0 0 0 0 0 -0.3287 0.0683 -0.3925 H 0 0 0 0 0 0 1.1137 0.9670 0.0807 H 0 0 0 0 0 0 -0.1258 1.7439 -0.9054 H 0 0 0 0 0 0 -0.7600 2.1172 6.1350 H 0 0 0 0 0 0 -0.5568 3.7952 5.6213 H 0 0 0 0 0 0 -1.5149 5.6639 6.9507 H 0 0 0 0 0 0 -2.2324 6.4294 9.2035 H 0 0 0 0 0 0 -2.7273 2.3429 10.4544 H 0 0 0 0 0 0 -2.0122 1.5576 8.2076 H 0 0 0 0 0 0 -0.1208 2.3651 4.1595 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 2 7 2 0 0 0 3 4 1 0 0 0 3 17 2 0 0 0 4 5 2 0 0 0 5 8 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 M END > ZINC04147050 > 30.5515 > 8.86148e-05 > 1 > ZINC04147050-901 $$$$ ZINC04147050 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.0159 1.0638 -0.0678 C 0 0 0 0 0 0 -0.7196 1.5337 1.1887 C 0 0 0 0 0 0 -2.1187 1.7302 1.2481 C 0 0 0 0 0 0 -2.6963 2.1484 2.3871 N 0 0 0 0 0 0 -1.8629 2.3507 3.4076 C 0 0 0 0 0 0 -0.5308 2.1806 3.4075 N 0 0 0 0 0 0 0.0549 1.7635 2.2756 N 0 0 0 0 0 0 -2.6271 2.9052 4.9188 S 0 0 0 0 0 0 -1.2025 3.0605 6.0335 C 0 0 0 0 0 0 -1.6769 3.5329 7.3951 C 0 0 0 0 0 0 -1.7582 4.9130 7.6779 C 0 0 0 0 0 0 -2.2058 5.3507 8.9402 C 0 0 0 0 0 0 -2.5762 4.4117 9.9213 C 0 0 0 0 0 0 -2.5014 3.0343 9.6407 C 0 0 0 0 0 0 -2.0541 2.5945 8.3791 C 0 0 0 0 0 0 -3.2163 5.0404 11.7299 Br 0 0 0 0 0 0 -2.9132 1.5033 0.1625 O 0 0 0 0 0 0 -0.3926 0.0868 -0.3703 H 0 0 0 0 0 0 1.0593 0.9754 0.0936 H 0 0 0 0 0 0 -0.1775 1.7725 -0.8801 H 0 0 0 0 0 0 -0.6969 2.0983 6.1253 H 0 0 0 0 0 0 -0.4837 3.7692 5.6200 H 0 0 0 0 0 0 -1.4833 5.6394 6.9267 H 0 0 0 0 0 0 -2.2696 6.4064 9.1586 H 0 0 0 0 0 0 -2.7913 2.3180 10.3951 H 0 0 0 0 0 0 -2.0069 1.5359 8.1678 H 0 0 0 0 0 0 -2.4311 1.2131 -0.5934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 5 8 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 9 22 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC04147050 > -11.9153 > 0.000102933 > 1 > ZINC04147050-902 $$$$ ZINC04155103 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.4022 0.9802 0.2154 C 0 0 0 0 0 0 -1.0849 1.6628 0.0781 C 0 0 0 0 0 0 0.1357 1.0969 -0.1853 C 0 0 0 0 0 0 1.2036 2.0411 -0.2516 C 0 0 0 0 0 0 0.7874 3.3400 -0.0360 C 0 0 0 0 0 0 -0.9421 3.3904 0.2513 S 0 0 0 0 0 0 1.6133 4.4144 -0.0585 N 0 0 0 0 0 0 1.4186 5.6857 0.3173 C 0 0 0 0 0 0 0.3519 6.1441 0.7286 O 0 0 0 0 0 0 2.6457 6.5489 0.1971 C 0 0 0 0 0 0 3.9033 6.0172 0.5777 C 0 0 0 0 0 0 5.0723 6.7974 0.5032 C 0 0 0 0 0 0 4.9998 8.1266 0.0516 C 0 0 0 0 0 0 3.7578 8.6664 -0.3299 C 0 0 0 0 0 0 2.5820 7.8910 -0.2636 C 0 0 0 0 0 0 0.8659 8.7652 -0.8927 Br 0 0 0 0 0 0 2.6247 1.6415 -0.5223 C 0 0 0 0 0 0 3.5134 2.5291 -0.5576 O 0 0 0 0 0 0 -2.8299 1.1650 1.2007 H 0 0 0 0 0 0 -3.1041 1.3452 -0.5343 H 0 0 0 0 0 0 -2.3000 -0.0975 0.0874 H 0 0 0 0 0 0 0.3279 0.0442 -0.3354 H 0 0 0 0 0 0 2.5612 4.1410 -0.3292 H 0 0 0 0 0 0 3.9815 4.9945 0.9261 H 0 0 0 0 0 0 6.0216 6.3673 0.7897 H 0 0 0 0 0 0 5.8952 8.7271 -0.0098 H 0 0 0 0 0 0 3.6995 9.6832 -0.6874 H 0 0 0 0 0 0 2.8964 0.4347 -0.7040 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC04155103 > 12.6427 > 8.51203e-05 > 1 > ZINC04155103-903 $$$$ ZINC04164560 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.0950 1.1239 -0.1707 C 0 0 0 0 0 0 -0.4264 1.5708 1.0712 O 0 0 0 0 0 0 -0.5943 2.9269 1.2531 C 0 0 0 0 0 0 -0.2565 3.9076 0.2879 C 0 0 0 0 0 0 -0.4579 5.2733 0.5628 C 0 0 0 0 0 0 -0.9994 5.6760 1.7971 C 0 0 0 0 0 0 -1.3567 4.7111 2.7676 C 0 0 0 0 0 0 -1.1376 3.3443 2.4846 C 0 0 0 0 0 0 -1.9258 5.1150 4.1010 C 0 0 0 0 0 0 -1.7960 4.3698 5.0748 O 0 0 0 0 0 0 -2.6117 6.2683 4.1013 N 0 0 0 0 0 0 -3.2375 7.0108 5.1409 C 0 0 0 0 0 0 -3.4389 6.4730 6.4375 C 0 0 0 0 0 0 -4.0653 7.2343 7.4399 C 0 0 0 0 0 0 -4.5024 8.5388 7.1617 C 0 0 0 0 0 0 -4.3165 9.0811 5.8805 C 0 0 0 0 0 0 -3.6906 8.3374 4.8535 C 0 0 0 0 0 0 -3.5332 8.9956 3.4965 C 0 0 0 0 0 0 -3.0038 8.3553 2.5561 O 0 0 0 0 0 0 -5.4013 9.6247 8.6092 Br 0 0 0 0 0 0 0.1567 0.0359 -0.1636 H 0 0 0 0 0 0 1.1004 1.5104 -0.3423 H 0 0 0 0 0 0 -0.5513 1.4124 -1.0007 H 0 0 0 0 0 0 0.1596 3.6416 -0.6706 H 0 0 0 0 0 0 -0.2008 6.0212 -0.1729 H 0 0 0 0 0 0 -1.1406 6.7330 1.9838 H 0 0 0 0 0 0 -1.3948 2.6013 3.2259 H 0 0 0 0 0 0 -2.6300 6.7975 3.2201 H 0 0 0 0 0 0 -3.1256 5.4730 6.6901 H 0 0 0 0 0 0 -4.2126 6.8170 8.4238 H 0 0 0 0 0 0 -4.6594 10.0849 5.6749 H 0 0 0 0 0 0 -3.9378 10.1687 3.3477 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04164560 > -4.37107 > 7.27094e-05 > 1 > ZINC04164560-904 $$$$ ZINC04176500 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.3090 -8.5824 -0.7660 C 0 0 0 0 0 0 -1.1255 -7.1811 -0.6691 O 0 0 0 0 0 0 -2.1812 -6.3661 -0.8447 C 0 0 0 0 0 0 -3.3193 -6.7721 -1.0863 O 0 0 0 0 0 0 -1.8327 -4.9208 -0.7155 C 0 0 0 0 0 0 -2.8443 -3.9473 -0.8773 C 0 0 0 0 0 0 -2.5474 -2.5748 -0.7641 C 0 0 0 0 0 0 -1.2312 -2.1488 -0.4933 C 0 0 0 0 0 0 -0.2187 -3.1168 -0.3200 C 0 0 0 0 0 0 -0.5143 -4.4895 -0.4337 C 0 0 0 0 0 0 -0.9874 -0.8284 -0.3709 N 0 0 0 0 0 0 -0.0285 0.0328 -0.7811 C 0 0 0 0 0 0 -0.1657 1.4453 -0.6444 C 0 0 0 0 0 0 0.9076 2.2413 -1.1050 C 0 0 0 0 0 0 2.0426 1.6377 -1.6736 C 0 0 0 0 0 0 2.0788 0.2402 -1.7684 C 0 0 0 0 0 0 1.0683 -0.5334 -1.3322 N 0 0 0 0 0 0 3.4631 -0.5163 -2.4620 Cl 0 0 0 0 0 0 -1.3512 2.1151 -0.0547 N 0 3 0 0 0 0 -1.2625 3.3094 0.2099 O 0 0 0 0 0 0 -2.3740 1.4628 0.1370 O 0 5 0 0 0 0 -2.0223 -8.9334 -0.0191 H 0 0 0 0 0 0 -1.6767 -8.8585 -1.7552 H 0 0 0 0 0 0 -0.3612 -9.0940 -0.5995 H 0 0 0 0 0 0 -3.8592 -4.2522 -1.0914 H 0 0 0 0 0 0 -3.3428 -1.8552 -0.8948 H 0 0 0 0 0 0 0.7945 -2.8132 -0.0996 H 0 0 0 0 0 0 0.2863 -5.2024 -0.3013 H 0 0 0 0 0 0 -1.8172 -0.3223 -0.0786 H 0 0 0 0 0 0 0.8679 3.3181 -1.0307 H 0 0 0 0 0 0 2.8703 2.2316 -2.0319 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC04176500 > -9.62824 > 0.000126269 > 1 > ZINC04176500-905 $$$$ ZINC04181780 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 10.2669 3.0472 -0.0684 C 0 0 0 0 0 0 8.8045 3.4392 -0.0540 C 0 0 0 0 0 0 7.8254 2.5339 -0.5058 C 0 0 0 0 0 0 6.4646 2.8962 -0.4837 C 0 0 0 0 0 0 6.0474 4.1641 -0.0122 C 0 0 0 0 0 0 7.0458 5.0570 0.4453 C 0 0 0 0 0 0 8.4097 4.7029 0.4258 C 0 0 0 0 0 0 4.6140 4.5450 -0.0055 C 0 0 0 0 0 0 4.2013 5.8919 -0.1109 C 0 0 0 0 0 0 2.8510 6.1720 -0.0934 C 0 0 0 0 0 0 1.9705 5.1349 0.0173 N 0 0 0 0 0 0 2.4308 3.7951 0.1090 C 0 0 0 0 0 0 3.7564 3.5429 0.1004 N 0 0 0 0 0 0 1.2764 3.0545 0.1866 C 0 0 0 0 0 0 0.2114 3.9731 0.1523 C 0 0 0 0 0 0 0.5958 5.2276 0.0498 N 0 0 0 0 0 0 1.1695 1.5841 0.2831 C 0 0 0 0 0 0 2.1833 0.8578 0.2605 O 0 0 0 0 0 0 2.3113 7.5909 -0.2005 C 0 0 0 0 0 0 1.6077 7.9247 0.8823 F 0 0 0 0 0 0 3.3218 8.4606 -0.2980 F 0 0 0 0 0 0 1.5552 7.7409 -1.2890 F 0 0 0 0 0 0 10.4801 2.3812 -0.9049 H 0 0 0 0 0 0 10.9063 3.9249 -0.1642 H 0 0 0 0 0 0 10.5245 2.5308 0.8565 H 0 0 0 0 0 0 8.1038 1.5538 -0.8652 H 0 0 0 0 0 0 5.7227 2.1857 -0.8252 H 0 0 0 0 0 0 6.7665 6.0232 0.8351 H 0 0 0 0 0 0 9.1478 5.4029 0.7886 H 0 0 0 0 0 0 4.9230 6.6916 -0.2201 H 0 0 0 0 0 0 -0.8375 3.7148 0.1971 H 0 0 0 0 0 0 0.0190 1.1037 0.3780 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 29 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M CHG 1 32 -1 M END > ZINC04181780 > -23.8637 > 8.18134e-05 > 1 > ZINC04181780-906 $$$$ ZINC04212587 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.9204 9.9408 1.9547 C 0 0 0 0 0 0 -1.2427 9.7859 0.4560 C 0 0 1 0 0 0 -0.4437 10.2636 -0.1110 H 0 0 0 0 0 0 -1.3375 8.3176 0.0357 C 0 0 0 0 0 0 -0.4470 7.8044 -0.9298 C 0 0 0 0 0 0 -0.5043 6.4470 -1.2984 C 0 0 0 0 0 0 -1.4440 5.5802 -0.6987 C 0 0 0 0 0 0 -2.3612 6.0967 0.2518 C 0 0 0 0 0 0 -2.2958 7.4562 0.6154 C 0 0 0 0 0 0 -3.5784 5.1044 0.9836 Cl 0 0 0 0 0 0 -1.4426 4.1532 -1.1077 C 0 0 0 0 0 0 -1.6812 3.8088 -2.2670 O 0 0 0 0 0 0 -1.0781 3.1392 -0.1094 C 0 0 0 0 0 0 -1.2471 1.7796 -0.1807 C 0 0 0 0 0 0 -0.7568 1.0932 0.9706 C 0 0 0 0 0 0 -0.2091 1.9386 1.9009 C 0 0 0 0 0 0 -0.2809 3.6014 1.3790 S 0 0 0 0 0 0 -2.5431 10.5215 0.0793 C 0 0 0 0 0 0 -2.5866 11.0457 -1.0549 O 0 0 0 0 0 0 -1.6909 9.4855 2.5772 H 0 0 0 0 0 0 0.0334 9.4773 2.2003 H 0 0 0 0 0 0 -0.8670 10.9952 2.2257 H 0 0 0 0 0 0 0.2764 8.4588 -1.3945 H 0 0 0 0 0 0 0.1808 6.0697 -2.0436 H 0 0 0 0 0 0 -2.9989 7.8554 1.3340 H 0 0 0 0 0 0 -1.7068 1.2684 -1.0146 H 0 0 0 0 0 0 -0.8235 0.0195 1.0719 H 0 0 0 0 0 0 0.2295 1.6961 2.8581 H 0 0 0 0 0 0 -3.4564 10.5678 0.9348 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 18 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC04212587 > 2_S_18_4_1_3 > 30.1721 > 0.000112582 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC04212587-907 $$$$ ZINC04215069 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -4.5180 0.9516 -0.8565 C 0 0 0 0 0 0 -5.3137 1.5944 0.1105 C 0 0 0 0 0 0 -4.7248 2.5023 1.0118 C 0 0 0 0 0 0 -3.3432 2.7716 0.9502 C 0 0 0 0 0 0 -2.5387 2.1319 -0.0207 C 0 0 0 0 0 0 -3.1365 1.2205 -0.9197 C 0 0 0 0 0 0 -1.1000 2.3907 -0.1088 C 0 0 0 0 0 0 -0.0688 1.4256 -0.1202 C 0 0 0 0 0 0 -0.0896 0.0194 -0.0057 C 0 0 0 0 0 0 1.1345 -0.6858 -0.0573 C 0 0 0 0 0 0 2.3793 -0.0080 -0.2214 C 0 0 0 0 0 0 2.3839 1.4046 -0.3253 C 0 0 0 0 0 0 1.1548 2.0809 -0.2714 C 0 0 0 0 0 0 0.8326 3.4303 -0.3491 O 0 0 0 0 0 0 -0.5779 3.6064 -0.2519 N 0 0 0 0 0 0 4.1043 2.4439 -0.5491 Br 0 0 0 0 0 0 3.5949 -0.6548 -0.2858 O 0 0 0 0 0 0 3.6038 -2.0814 -0.2131 C 0 0 0 0 0 0 5.0168 -2.6433 -0.3795 C 0 0 0 0 0 0 5.5239 -3.2108 0.6137 O 0 0 0 0 0 0 -2.8041 3.6343 1.8443 F 0 0 0 0 0 0 -4.9653 0.2544 -1.5510 H 0 0 0 0 0 0 -6.3738 1.3916 0.1628 H 0 0 0 0 0 0 -5.3285 2.9958 1.7588 H 0 0 0 0 0 0 -2.5282 0.7308 -1.6669 H 0 0 0 0 0 0 -1.0197 -0.5143 0.1233 H 0 0 0 0 0 0 1.0960 -1.7609 0.0331 H 0 0 0 0 0 0 3.2040 -2.4141 0.7458 H 0 0 0 0 0 0 2.9891 -2.5086 -1.0061 H 0 0 0 0 0 0 5.5432 -2.5460 -1.5100 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04215069 > 56.236 > 0.000140808 > 1 > ZINC04215069-908 $$$$ ZINC04237658 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 2.0448 8.0101 0.6152 C 0 0 0 0 0 0 2.5654 7.1188 -0.2420 C 0 0 0 0 0 0 2.4043 5.6151 -0.1140 C 0 0 0 0 0 0 1.3659 4.9986 -1.0915 C 0 0 2 0 0 0 0.6267 5.7494 -1.3761 H 0 0 0 0 0 0 0.6276 3.7796 -0.5115 C 0 0 1 0 0 0 1.4906 2.8631 0.3461 C 0 0 0 0 0 0 0.6583 1.9944 0.9007 C 0 0 0 0 0 0 -0.6798 2.2922 0.2728 C 0 0 1 0 0 0 -1.5335 1.9247 0.8422 H 0 0 0 0 0 0 -0.6134 3.7431 0.1788 O 0 0 0 0 0 0 -0.6577 1.8904 -1.2456 C 0 0 1 0 0 0 -1.6725 1.8518 -1.6395 H 0 0 0 0 0 0 0.0410 3.1587 -1.7679 C 0 0 2 0 0 0 -0.7420 3.8034 -2.1703 H 0 0 0 0 0 0 1.1905 3.3232 -2.7418 C 0 0 0 0 0 0 1.2843 2.7606 -3.8350 O 0 0 0 0 0 0 1.9237 4.3876 -2.3285 N 0 0 0 0 0 0 3.0100 4.9303 -3.0704 C 0 0 0 0 0 0 4.0756 4.0986 -3.4836 C 0 0 0 0 0 0 5.1509 4.6360 -4.2172 C 0 0 0 0 0 0 5.1681 6.0046 -4.5457 C 0 0 0 0 0 0 4.1014 6.8367 -4.1465 C 0 0 0 0 0 0 3.0240 6.2983 -3.4166 C 0 0 0 0 0 0 4.1055 8.5181 -4.5411 Cl 0 0 0 0 0 0 6.2113 6.5140 -5.2449 F 0 0 0 0 0 0 0.0310 0.5446 -1.5545 C 0 0 0 0 0 0 1.2752 0.5047 -1.6825 O 0 0 0 0 0 0 1.4593 7.6941 1.4670 H 0 0 0 0 0 0 2.1961 9.0705 0.4759 H 0 0 0 0 0 0 3.1447 7.4796 -1.0777 H 0 0 0 0 0 0 2.0748 5.4262 0.9090 H 0 0 0 0 0 0 3.3763 5.1294 -0.2090 H 0 0 0 0 0 0 2.5634 2.9088 0.4489 H 0 0 0 0 0 0 0.8860 1.1441 1.5253 H 0 0 0 0 0 0 4.0633 3.0429 -3.2426 H 0 0 0 0 0 0 5.9618 3.9966 -4.5316 H 0 0 0 0 0 0 2.2029 6.9390 -3.1323 H 0 0 0 0 0 0 -0.7257 -0.4486 -1.6106 O 0 5 0 0 0 0 1 2 2 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 38 1 0 0 0 27 28 2 0 0 0 27 39 1 0 0 0 M CHG 1 39 -1 M END > ZINC04237658 > 4_R_18_6_3_5 > 6_S_11_4_14_7 > 9_R_11_12_8_10 > 12_R_27_9_14_13 > 14_S_16_6_12_15 > 90.9441 > 5.35811e-05 > 1 > 4_R_18_6_3_5 > 6_S_11_4_14_7 > 9_R_11_12_8_10 > 12_R_27_9_14_13 > 14_S_16_6_12_15 > 4_R_18_6_3_5 > 6_S_11_4_14_7 > 9_R_11_12_8_10 > 12_R_27_9_14_13 > 14_S_16_6_12_15 > ZINC04237658-909 $$$$ ZINC04242824 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.8209 0.3112 2.6634 C 0 0 0 0 0 0 1.8164 0.5149 1.6898 C 0 0 0 0 0 0 1.7470 -0.3872 0.6184 C 0 0 0 0 0 0 2.6235 -1.4448 0.5081 C 0 0 0 0 0 0 3.6299 -1.6708 1.4600 C 0 0 0 0 0 0 3.7367 -0.7756 2.5533 C 0 0 0 0 0 0 4.7615 -1.0454 3.5014 N 0 0 0 0 0 0 5.2462 -0.2905 4.5047 C 0 0 0 0 0 0 4.8521 0.8391 4.7823 O 0 0 0 0 0 0 6.3753 -0.9073 5.3359 C 0 0 0 0 0 0 6.7443 -2.1731 4.7951 O 0 0 0 0 0 0 7.7206 -2.8826 5.3764 C 0 0 0 0 0 0 8.3439 -2.5205 6.3727 O 0 0 0 0 0 0 7.9868 -4.1544 4.7095 C 0 0 0 0 0 0 8.9129 -5.1126 5.0434 C 0 0 0 0 0 0 8.8957 -6.2364 4.1632 C 0 0 0 0 0 0 7.9541 -6.1039 3.1791 C 0 0 0 0 0 0 7.0634 -4.6144 3.2927 S 0 0 0 0 0 0 7.5807 -7.1986 1.9108 Cl 0 0 0 0 0 0 2.3367 -2.1590 -0.6098 O 0 0 0 0 0 0 1.2428 -1.5116 -1.2083 C 0 0 0 0 0 0 0.8813 -0.4023 -0.4261 O 0 0 0 0 0 0 2.8618 1.0035 3.4903 H 0 0 0 0 0 0 1.1215 1.3375 1.7679 H 0 0 0 0 0 0 4.2994 -2.5098 1.3424 H 0 0 0 0 0 0 5.2424 -1.9273 3.4014 H 0 0 0 0 0 0 7.2282 -0.2260 5.3338 H 0 0 0 0 0 0 6.0352 -1.0146 6.3675 H 0 0 0 0 0 0 9.5920 -5.0403 5.8814 H 0 0 0 0 0 0 9.5573 -7.0826 4.2778 H 0 0 0 0 0 0 0.4007 -2.2016 -1.2758 H 0 0 0 0 0 0 1.5173 -1.1788 -2.2100 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M END > ZINC04242824 > -2.2353 > 0.000153586 > 1 > ZINC04242824-910 $$$$ ZINC04248576 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 -0.0275 3.8353 0.2541 C 0 0 0 0 0 0 1.1888 3.1166 0.1503 C 0 0 0 0 0 0 1.1687 1.6974 0.0216 C 0 0 0 0 0 0 -0.0593 0.9969 0.0056 C 0 0 0 0 0 0 -1.2451 1.7385 0.1154 C 0 0 0 0 0 0 -1.2292 3.1115 0.2345 C 0 0 0 0 0 0 -2.5010 3.5756 0.3199 O 0 0 0 0 0 0 -3.3291 2.4429 0.2507 C 0 0 0 0 0 0 -2.5282 1.2959 0.1225 O 0 0 0 0 0 0 2.6330 0.7908 -0.1247 Cl 0 0 0 0 0 0 2.4962 3.8911 0.1649 C 0 0 0 0 0 0 2.9364 4.3772 -1.5267 S 0 0 0 0 0 0 4.4736 5.2332 -1.3986 C 0 0 0 0 0 0 5.1955 5.6232 -2.5245 C 0 0 0 0 0 0 6.4156 6.3105 -2.3094 C 0 0 0 0 0 0 7.0140 6.6301 -3.5210 N 0 0 0 0 0 0 6.1509 6.1321 -4.4054 C 0 0 0 0 0 0 5.0620 5.5286 -3.8996 N 0 0 0 0 0 0 4.3147 5.0979 -4.4248 H 0 0 0 0 0 0 6.8899 6.5939 -1.0983 N 0 0 0 0 0 0 6.1041 6.1664 -0.1049 C 0 0 0 0 0 0 4.9397 5.5135 -0.1727 N 0 0 0 0 0 0 -0.0382 4.9116 0.3421 H 0 0 0 0 0 0 -0.0859 -0.0779 -0.0912 H 0 0 0 0 0 0 -3.9285 2.3714 1.1591 H 0 0 0 0 0 0 -3.9911 2.5256 -0.6122 H 0 0 0 0 0 0 2.3929 4.7868 0.7783 H 0 0 0 0 0 0 3.3037 3.3061 0.6052 H 0 0 0 0 0 0 6.3254 6.2134 -5.4704 H 0 0 0 0 0 0 6.4601 6.3803 0.8925 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 11 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 M END > ZINC04248576 > -61.2222 > 4.59934e-05 > 1 > ZINC04248576-911 $$$$ ZINC04249821 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.5673 -3.9086 1.1577 C 0 0 0 0 0 0 5.1852 -5.1750 1.1436 C 0 0 0 0 0 0 5.4817 -5.8130 -0.0804 C 0 0 0 0 0 0 5.1598 -5.1630 -1.2917 C 0 0 0 0 0 0 4.5419 -3.8966 -1.2804 C 0 0 0 0 0 0 4.2461 -3.2644 -0.0550 C 0 0 0 0 0 0 3.5720 -1.9057 -0.0413 C 0 0 0 0 0 0 1.7705 -2.1327 -0.0243 S 0 0 0 0 0 0 1.2704 -0.4424 -0.0108 C 0 0 0 0 0 0 2.1008 0.6141 -0.0135 N 0 0 0 0 0 0 1.2952 1.7419 0.0001 N 0 0 0 0 0 0 0.0650 1.2414 0.0095 C 0 0 0 0 0 0 -0.0293 -0.0881 0.0037 N 0 0 0 0 0 0 -1.2487 -0.7777 0.0121 C 0 0 0 0 0 0 -2.3811 -0.0333 0.0269 C 0 0 0 0 0 0 -2.3569 1.4374 0.0341 C 0 0 0 0 0 0 -3.3622 2.1391 0.0474 O 0 0 0 0 0 0 -1.1278 1.9928 0.0249 N 0 0 0 0 0 0 -1.0523 2.9971 0.0293 H 0 0 0 0 0 0 6.1565 -7.1782 -0.0942 C 0 0 0 0 0 0 7.4785 -7.0141 -0.1074 F 0 0 0 0 0 0 5.8223 -7.8836 0.9872 F 0 0 0 0 0 0 5.7995 -7.8731 -1.1752 F 0 0 0 0 0 0 4.3383 -3.4356 2.1021 H 0 0 0 0 0 0 5.4333 -5.6632 2.0748 H 0 0 0 0 0 0 5.3883 -5.6419 -2.2326 H 0 0 0 0 0 0 4.2932 -3.4143 -2.2151 H 0 0 0 0 0 0 3.8672 -1.3311 -0.9205 H 0 0 0 0 0 0 3.8849 -1.3401 0.8376 H 0 0 0 0 0 0 -1.1748 -1.8555 0.0059 H 0 0 0 0 0 0 -3.3417 -0.5280 0.0337 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 M END > ZINC04249821 > -9.13755 > 0.000105519 > 1 > ZINC04249821-912 $$$$ ZINC04249832 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -0.0204 -0.0436 -0.0061 C 0 0 0 0 0 0 -0.0372 1.3642 0.0477 C 0 0 0 0 0 0 1.1726 2.0837 0.0609 C 0 0 0 0 0 0 2.4004 1.3965 0.0191 C 0 0 0 0 0 0 2.4196 -0.0113 -0.0347 C 0 0 0 0 0 0 1.2087 -0.7360 -0.0437 C 0 0 0 0 0 0 1.2280 -2.2511 -0.1108 C 0 0 0 0 0 0 1.2146 -2.7729 -1.8501 S 0 0 0 0 0 0 1.2404 -4.5208 -1.6236 C 0 0 0 0 0 0 1.2626 -5.1510 -0.4369 N 0 0 0 0 0 0 1.2774 -6.5082 -0.7177 N 0 0 0 0 0 0 1.2623 -6.5481 -2.0452 C 0 0 0 0 0 0 1.2394 -5.3706 -2.6690 N 0 0 0 0 0 0 1.2213 -5.2331 -4.0631 C 0 0 0 0 0 0 1.2278 -6.3720 -4.7977 C 0 0 0 0 0 0 1.2527 -7.7071 -4.1809 C 0 0 0 0 0 0 1.2592 -8.7554 -4.8167 O 0 0 0 0 0 0 1.2686 -7.7178 -2.8322 N 0 0 0 0 0 0 1.2860 -8.6057 -2.3571 H 0 0 0 0 0 0 1.1467 4.1010 0.1367 Br 0 0 0 0 0 0 -0.9529 -0.5891 -0.0228 H 0 0 0 0 0 0 -0.9766 1.8963 0.0763 H 0 0 0 0 0 0 3.3257 1.9534 0.0260 H 0 0 0 0 0 0 3.3656 -0.5319 -0.0733 H 0 0 0 0 0 0 2.1182 -2.6376 0.3876 H 0 0 0 0 0 0 0.3603 -2.6609 0.4082 H 0 0 0 0 0 0 1.2035 -4.2176 -4.4312 H 0 0 0 0 0 0 1.2143 -6.3081 -5.8762 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 M END > ZINC04249832 > -16.266 > 0.000129907 > 1 > ZINC04249832-913 $$$$ ZINC04249968 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.1869 7.1006 -4.7361 C 0 0 0 0 0 0 -0.1797 8.4510 -4.0415 C 0 0 0 0 0 0 -0.2328 9.6350 -4.7034 C 0 0 0 0 0 0 -0.2263 10.9382 -4.0293 C 0 0 0 0 0 0 -0.2728 12.0153 -4.6140 O 0 0 0 0 0 0 -0.1639 10.8848 -2.6880 N 0 0 0 0 0 0 -0.1567 11.7488 -2.1702 H 0 0 0 0 0 0 -0.1072 9.6819 -1.9607 C 0 0 0 0 0 0 -0.1154 8.5204 -2.6265 N 0 0 0 0 0 0 -0.0504 7.6489 -1.5859 C 0 0 0 0 0 0 -0.0067 8.2601 -0.3895 N 0 0 0 0 0 0 -0.0447 9.6153 -0.6377 N 0 0 0 0 0 0 -0.0229 5.8910 -1.7681 S 0 0 0 0 0 0 -0.0177 5.3964 -0.0204 C 0 0 0 0 0 0 -0.0176 3.8827 0.0675 C 0 0 0 0 0 0 1.1933 3.1799 0.2371 C 0 0 0 0 0 0 1.1887 1.7737 0.3123 C 0 0 0 0 0 0 -0.0258 1.0666 0.2115 C 0 0 0 0 0 0 -1.2426 1.7590 0.0291 C 0 0 0 0 0 0 -1.2305 3.1691 -0.0370 C 0 0 0 0 0 0 -2.5569 0.9968 -0.0768 C 0 0 0 0 0 0 -2.3614 -0.2242 -0.5764 F 0 0 0 0 0 0 -3.0962 0.8824 1.1360 F 0 0 0 0 0 0 -3.4148 1.6418 -0.8685 F 0 0 0 0 0 0 -1.0495 6.5097 -4.4266 H 0 0 0 0 0 0 -0.2404 7.2182 -5.8189 H 0 0 0 0 0 0 0.7229 6.5435 -4.5105 H 0 0 0 0 0 0 -0.2831 9.6351 -5.7827 H 0 0 0 0 0 0 -0.8978 5.7981 0.4841 H 0 0 0 0 0 0 0.8613 5.8046 0.4806 H 0 0 0 0 0 0 2.1291 3.7165 0.3084 H 0 0 0 0 0 0 2.1168 1.2365 0.4457 H 0 0 0 0 0 0 -0.0271 -0.0119 0.2720 H 0 0 0 0 0 0 -2.1607 3.7013 -0.1739 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 M END > ZINC04249968 > -1.26459 > 0.000110305 > 1 > ZINC04249968-914 $$$$ ZINC04250020 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.1765 -3.9216 -4.8119 C 0 0 0 0 0 0 1.2111 -5.2726 -4.1194 C 0 0 0 0 0 0 1.2160 -6.4561 -4.7845 C 0 0 0 0 0 0 1.2494 -7.7600 -4.1125 C 0 0 0 0 0 0 1.2542 -8.8365 -4.7000 O 0 0 0 0 0 0 1.2753 -7.7078 -2.7699 N 0 0 0 0 0 0 1.2989 -8.5724 -2.2535 H 0 0 0 0 0 0 1.2714 -6.5056 -2.0395 C 0 0 0 0 0 0 1.2404 -5.3433 -2.7033 N 0 0 0 0 0 0 1.2478 -4.4727 -1.6599 C 0 0 0 0 0 0 1.2810 -5.0853 -0.4639 N 0 0 0 0 0 0 1.2968 -6.4404 -0.7152 N 0 0 0 0 0 0 1.2172 -2.7146 -1.8391 S 0 0 0 0 0 0 1.2445 -2.2220 -0.0909 C 0 0 0 0 0 0 1.2230 -0.7084 0.0011 C 0 0 0 0 0 0 -0.0068 -0.0190 0.0602 C 0 0 0 0 0 0 -0.0259 1.3877 0.1374 C 0 0 0 0 0 0 1.1828 2.1098 0.1524 C 0 0 0 0 0 0 2.4115 1.4251 0.0889 C 0 0 0 0 0 0 2.4325 0.0184 0.0117 C 0 0 0 0 0 0 1.1582 3.8317 0.2459 Cl 0 0 0 0 0 0 2.0601 -3.3341 -4.5606 H 0 0 0 0 0 0 1.1567 -4.0382 -5.8960 H 0 0 0 0 0 0 0.2860 -3.3614 -4.5252 H 0 0 0 0 0 0 1.1944 -6.4551 -5.8647 H 0 0 0 0 0 0 2.1398 -2.6138 0.3938 H 0 0 0 0 0 0 0.3815 -2.6408 0.4289 H 0 0 0 0 0 0 -0.9384 -0.5660 0.0422 H 0 0 0 0 0 0 -0.9671 1.9155 0.1825 H 0 0 0 0 0 0 3.3371 1.9816 0.0968 H 0 0 0 0 0 0 3.3790 -0.4997 -0.0437 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC04250020 > -7.84425 > 0.000123531 > 1 > ZINC04250020-915 $$$$ ZINC04250022 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.6178 2.0037 0.0821 C 0 0 0 0 0 0 -1.1490 2.3884 0.0576 C 0 0 0 0 0 0 -0.7090 3.6714 0.1143 C 0 0 0 0 0 0 0.7111 4.0399 0.0914 C 0 0 0 0 0 0 1.1229 5.1941 0.1415 O 0 0 0 0 0 0 1.5660 3.0063 0.0097 N 0 0 0 0 0 0 2.5548 3.1974 -0.0097 H 0 0 0 0 0 0 1.1555 1.6622 -0.0513 C 0 0 0 0 0 0 -0.1535 1.3820 -0.0276 N 0 0 0 0 0 0 -0.1082 0.0260 -0.1029 C 0 0 0 0 0 0 1.1452 -0.4557 -0.1669 N 0 0 0 0 0 0 1.9887 0.6338 -0.1319 N 0 0 0 0 0 0 -1.5397 -1.0108 -0.1187 S 0 0 0 0 0 0 -0.7402 -2.6453 -0.0810 C 0 0 0 0 0 0 -1.7982 -3.7358 -0.0155 C 0 0 0 0 0 0 -2.2218 -4.3677 -1.2061 C 0 0 0 0 0 0 -3.2019 -5.3773 -1.1666 C 0 0 0 0 0 0 -3.7685 -5.7645 0.0621 C 0 0 0 0 0 0 -3.3519 -5.1386 1.2522 C 0 0 0 0 0 0 -2.3712 -4.1274 1.2193 C 0 0 0 0 0 0 -1.8957 -3.3885 2.7082 Cl 0 0 0 0 0 0 -1.6888 -4.0100 -2.3987 F 0 0 0 0 0 0 -2.8386 1.3719 0.9431 H 0 0 0 0 0 0 -3.2525 2.8877 0.1514 H 0 0 0 0 0 0 -2.8942 1.4707 -0.8281 H 0 0 0 0 0 0 -1.4288 4.4743 0.1803 H 0 0 0 0 0 0 -0.1233 -2.7698 -0.9718 H 0 0 0 0 0 0 -0.0692 -2.7175 0.7753 H 0 0 0 0 0 0 -3.5165 -5.8517 -2.0847 H 0 0 0 0 0 0 -4.5212 -6.5389 0.0916 H 0 0 0 0 0 0 -3.7858 -5.4326 2.1972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 M END > ZINC04250022 > -7.5027 > 5.3129e-05 > 1 > ZINC04250022-916 $$$$ ZINC04250025 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 5.2027 -1.5277 -4.8354 C 0 0 0 0 0 0 6.3826 -2.1965 -4.1524 C 0 0 0 0 0 0 7.4198 -2.7569 -4.8256 C 0 0 0 0 0 0 8.5587 -3.4020 -4.1625 C 0 0 0 0 0 0 9.5018 -3.9127 -4.7573 O 0 0 0 0 0 0 8.5096 -3.4028 -2.8195 N 0 0 0 0 0 0 9.2648 -3.8318 -2.3092 H 0 0 0 0 0 0 7.4557 -2.8347 -2.0809 C 0 0 0 0 0 0 6.4405 -2.2588 -2.7368 N 0 0 0 0 0 0 5.6760 -1.8577 -1.6875 C 0 0 0 0 0 0 6.2083 -2.1780 -0.4956 N 0 0 0 0 0 0 7.3947 -2.8291 -0.7561 N 0 0 0 0 0 0 4.1372 -1.0037 -1.8534 S 0 0 0 0 0 0 3.7336 -0.7455 -0.1017 C 0 0 0 0 0 0 2.4204 0.0060 -0.0017 C 0 0 0 0 0 0 1.2061 -0.6986 0.1328 C 0 0 0 0 0 0 -0.0119 0.0045 0.2129 C 0 0 0 0 0 0 -0.0257 1.4121 0.1554 C 0 0 0 0 0 0 1.1889 2.1205 0.0157 C 0 0 0 0 0 0 2.4060 1.4152 -0.0629 C 0 0 0 0 0 0 1.2120 3.8463 -0.0626 Cl 0 0 0 0 0 0 -1.5374 2.2428 0.2556 Cl 0 0 0 0 0 0 5.1298 -0.4791 -4.5454 H 0 0 0 0 0 0 5.3082 -1.5621 -5.9202 H 0 0 0 0 0 0 4.2699 -2.0313 -4.5798 H 0 0 0 0 0 0 7.4222 -2.7349 -5.9058 H 0 0 0 0 0 0 4.5276 -0.1769 0.3849 H 0 0 0 0 0 0 3.6586 -1.7062 0.4101 H 0 0 0 0 0 0 1.2038 -1.7789 0.1702 H 0 0 0 0 0 0 -0.9419 -0.5352 0.3159 H 0 0 0 0 0 0 3.3297 1.9635 -0.1768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 9 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 31 1 0 0 0 M END > ZINC04250025 > -4.54879 > 9.10603e-05 > 1 > ZINC04250025-917 $$$$ ZINC04251136 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -7.0052 1.8170 0.3916 C 0 0 0 0 0 0 -5.9136 2.7993 0.1088 C 0 0 0 0 0 0 -6.0456 4.1456 -0.1216 C 0 0 0 0 0 0 -4.5051 4.9099 -0.4085 S 0 0 0 0 0 0 -3.7268 3.3471 -0.2015 C 0 0 0 0 0 0 -4.5885 2.3605 0.0599 N 0 0 0 0 0 0 -1.9816 3.1676 -0.3378 S 0 0 0 0 0 0 -1.8481 1.3713 -0.0264 C 0 0 0 0 0 0 -0.4536 0.7685 -0.0523 C 0 0 0 0 0 0 0.5456 1.7064 -0.3183 N 0 0 0 0 0 0 0.2812 2.6680 -0.4663 H 0 0 0 0 0 0 1.8450 1.3902 -0.3868 C 0 0 0 0 0 0 2.7160 2.2254 -0.6218 O 0 0 0 0 0 0 2.1624 -0.0603 -0.1556 C 0 0 0 0 0 0 3.4885 -0.5398 -0.1972 C 0 0 0 0 0 0 3.7482 -1.9063 0.0244 C 0 0 0 0 0 0 2.6840 -2.7909 0.2870 C 0 0 0 0 0 0 1.3592 -2.3134 0.3288 C 0 0 0 0 0 0 1.0872 -0.9476 0.1086 C 0 0 0 0 0 0 -0.2438 -0.4960 0.1557 N 0 0 0 0 0 0 -7.0292 1.0295 -0.3619 H 0 0 0 0 0 0 -6.8626 1.3407 1.3618 H 0 0 0 0 0 0 -7.9845 2.2954 0.3999 H 0 0 0 0 0 0 -6.9493 4.7361 -0.1408 H 0 0 0 0 0 0 -2.4561 0.8479 -0.7653 H 0 0 0 0 0 0 -2.2906 1.1571 0.9472 H 0 0 0 0 0 0 4.3035 0.1413 -0.3989 H 0 0 0 0 0 0 4.7635 -2.2747 -0.0072 H 0 0 0 0 0 0 2.8833 -3.8389 0.4570 H 0 0 0 0 0 0 0.5496 -2.9998 0.5310 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 20 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 M END > ZINC04251136 > -31.641 > 0.000100712 > 1 > ZINC04251136-918 $$$$ ZINC04251136 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -7.6532 2.0723 -0.4848 C 0 0 0 0 0 0 -6.2755 2.4095 -0.0109 C 0 0 0 0 0 0 -5.8028 3.6427 0.3621 C 0 0 0 0 0 0 -4.1318 3.5757 0.8530 S 0 0 0 0 0 0 -4.1356 1.8454 0.5175 C 0 0 0 0 0 0 -5.3161 1.3993 0.0865 N 0 0 0 0 0 0 -2.7376 0.8025 0.7522 S 0 0 0 0 0 0 -1.4139 1.9735 0.2970 C 0 0 0 0 0 0 -0.0322 1.3729 0.1107 C 0 0 0 0 0 0 0.9874 2.1394 -0.1344 N 0 0 0 0 0 0 -0.8378 -0.5156 0.4228 H 0 0 0 0 0 0 2.2391 1.5293 -0.2994 C 0 0 0 0 0 0 3.2643 2.1681 -0.5338 O 0 0 0 0 0 0 2.3290 0.0168 -0.1835 C 0 0 0 0 0 0 3.5509 -0.6739 -0.3365 C 0 0 0 0 0 0 3.5856 -2.0785 -0.2200 C 0 0 0 0 0 0 2.4033 -2.7973 0.0492 C 0 0 0 0 0 0 1.1793 -2.1169 0.2034 C 0 0 0 0 0 0 1.1480 -0.7130 0.0862 C 0 0 0 0 0 0 0.0153 -0.0080 0.2224 N 0 0 0 0 0 0 -7.6291 1.6457 -1.4878 H 0 0 0 0 0 0 -8.1256 1.3420 0.1723 H 0 0 0 0 0 0 -8.2950 2.9528 -0.5157 H 0 0 0 0 0 0 -6.3318 4.5837 0.3821 H 0 0 0 0 0 0 -1.3508 2.7479 1.0622 H 0 0 0 0 0 0 -1.6943 2.4701 -0.6330 H 0 0 0 0 0 0 4.4622 -0.1308 -0.5429 H 0 0 0 0 0 0 4.5222 -2.6047 -0.3375 H 0 0 0 0 0 0 2.4361 -3.8735 0.1374 H 0 0 0 0 0 0 0.2797 -2.6784 0.4094 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 20 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 M END > ZINC04251136 > -20.013 > 0.000176437 > 1 > ZINC04251136-919 $$$$ ZINC04251136 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -7.5962 1.9884 -0.3875 C 0 0 0 0 0 0 -6.1980 2.4543 -0.1342 C 0 0 0 0 0 0 -5.7997 3.4959 0.6656 C 0 0 0 0 0 0 -4.0676 3.6900 0.6626 S 0 0 0 0 0 0 -3.9458 2.3164 -0.4360 C 0 0 0 0 0 0 -5.1332 1.7976 -0.7541 N 0 0 0 0 0 0 -2.4238 1.7160 -1.0702 S 0 0 0 0 0 0 -1.3970 1.9648 0.4081 C 0 0 0 0 0 0 -0.0708 1.2571 0.2334 C 0 0 0 0 0 0 0.9407 1.9872 -0.2193 N 0 0 0 0 0 0 3.8211 1.5679 -1.2549 H 0 0 0 0 0 0 2.1066 1.3633 -0.4175 C 0 0 0 0 0 0 3.1390 2.1096 -0.9015 O 0 0 0 0 0 0 2.2666 -0.0090 -0.1481 C 0 0 0 0 0 0 3.4866 -0.7008 -0.3324 C 0 0 0 0 0 0 3.5611 -2.0762 -0.0393 C 0 0 0 0 0 0 2.4251 -2.7560 0.4375 C 0 0 0 0 0 0 1.2177 -2.0566 0.6242 C 0 0 0 0 0 0 1.1201 -0.6824 0.3376 C 0 0 0 0 0 0 -0.0381 -0.0364 0.5303 N 0 0 0 0 0 0 -7.8485 2.0651 -1.4453 H 0 0 0 0 0 0 -7.7207 0.9458 -0.0943 H 0 0 0 0 0 0 -8.3242 2.5778 0.1697 H 0 0 0 0 0 0 -6.4150 4.1626 1.2505 H 0 0 0 0 0 0 -1.9076 1.5654 1.2850 H 0 0 0 0 0 0 -1.2312 3.0292 0.5756 H 0 0 0 0 0 0 4.3714 -0.1957 -0.6868 H 0 0 0 0 0 0 4.4909 -2.6129 -0.1775 H 0 0 0 0 0 0 2.4790 -3.8115 0.6626 H 0 0 0 0 0 0 0.3406 -2.5671 0.9904 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 20 2 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 M END > ZINC04251136 > -106.173 > 8.05776e-05 > 1 > ZINC04251136-920 $$$$ ZINC04264141 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.1324 3.5634 -0.4056 C 0 0 0 0 0 0 1.0977 2.0483 -0.2478 C 0 0 0 0 0 0 -0.0838 1.4117 -0.1110 C 0 0 0 0 0 0 -0.1901 -0.0498 0.0090 C 0 0 0 0 0 0 -1.3694 -0.7196 0.2845 C 0 0 0 0 0 0 -1.4639 -2.2062 0.3712 C 0 0 0 0 0 0 -0.5280 -2.9997 0.4372 O 0 0 0 0 0 0 -2.6911 -2.7513 0.3707 N 0 0 0 0 0 0 -3.8769 -2.1096 0.4154 C 0 0 0 0 0 0 -5.3270 -2.9053 0.3835 S 0 0 0 0 0 0 -3.7828 -0.7679 0.5196 N 0 0 0 0 0 0 -2.6652 -0.0236 0.5350 C 0 0 0 0 0 0 -2.8261 1.1754 0.7505 O 0 0 0 0 0 0 1.0889 -0.7189 -0.2709 C 0 0 0 0 0 0 2.2502 -0.0457 -0.4049 C 0 0 0 0 0 0 2.3167 1.3515 -0.2784 N 0 0 0 0 0 0 3.5978 2.0420 -0.0838 C 0 0 0 0 0 0 4.2411 2.4920 -1.3609 C 0 0 0 0 0 0 3.8976 2.4021 -2.6827 C 0 0 0 0 0 0 4.9414 3.0316 -3.4156 C 0 0 0 0 0 0 5.8463 3.4600 -2.4866 C 0 0 0 0 0 0 5.4336 3.1386 -1.2299 O 0 0 0 0 0 0 3.5335 -0.7989 -0.7330 C 0 0 0 0 0 0 0.2261 3.9168 -0.8985 H 0 0 0 0 0 0 1.1870 4.0429 0.5720 H 0 0 0 0 0 0 1.9660 3.9130 -1.0126 H 0 0 0 0 0 0 -0.9481 2.0510 -0.1565 H 0 0 0 0 0 0 -2.7236 -3.7601 0.3640 H 0 0 0 0 0 0 -4.6493 -0.2615 0.6266 H 0 0 0 0 0 0 1.1596 -1.7785 -0.4439 H 0 0 0 0 0 0 3.4557 2.9002 0.5728 H 0 0 0 0 0 0 4.2848 1.3938 0.4597 H 0 0 0 0 0 0 3.0003 1.9369 -3.0656 H 0 0 0 0 0 0 5.0202 3.1553 -4.4860 H 0 0 0 0 0 0 6.7900 3.9837 -2.5431 H 0 0 0 0 0 0 3.3129 -1.6914 -1.3197 H 0 0 0 0 0 0 4.2368 -0.2127 -1.3221 H 0 0 0 0 0 0 4.0278 -1.1187 0.1845 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC04264141 > -3.22733 > 0.000135198 > 1 > ZINC04264141-921 $$$$ ZINC04264236 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 2.1404 -0.3589 0.0575 C 0 0 0 0 0 0 2.4010 0.9422 -0.4150 C 0 0 0 0 0 0 1.3590 1.8825 -0.5347 C 0 0 0 0 0 0 0.0286 1.5452 -0.1805 C 0 0 0 0 0 0 -0.2104 0.2173 0.2933 C 0 0 0 0 0 0 0.8289 -0.7249 0.4125 C 0 0 0 0 0 0 -1.9217 0.0122 0.6600 S 0 0 0 0 0 0 -2.1742 1.6946 0.1916 C 0 0 0 0 0 0 -1.1006 2.3608 -0.2478 N 0 0 0 0 0 0 -3.4742 2.2552 0.2253 N 0 0 0 0 0 0 -3.8391 3.5488 0.2713 C 0 0 0 0 0 0 -3.0650 4.4877 0.4376 O 0 0 0 0 0 0 -5.2911 3.8256 0.2255 C 0 0 0 0 0 0 -5.9769 4.9600 0.5757 C 0 0 0 0 0 0 -7.3840 4.8546 0.3634 C 0 0 0 0 0 0 -7.7633 3.6418 -0.1575 C 0 0 0 0 0 0 -6.3772 2.6037 -0.4023 S 0 0 0 0 0 0 -9.0962 3.2316 -0.4787 N 0 3 0 0 0 0 -10.0050 4.0318 -0.2847 O 0 0 0 0 0 0 -9.2617 2.1021 -0.9255 O 0 5 0 0 0 0 1.6468 3.1231 -0.9981 F 0 0 0 0 0 0 2.9496 -1.0720 0.1445 H 0 0 0 0 0 0 3.4047 1.2307 -0.6915 H 0 0 0 0 0 0 0.6155 -1.7210 0.7747 H 0 0 0 0 0 0 -4.2292 1.5902 0.2339 H 0 0 0 0 0 0 -5.5086 5.8509 0.9709 H 0 0 0 0 0 0 -8.0670 5.6604 0.5918 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC04264236 > 17.9074 > 0.000254242 > 1 > ZINC04264236-922 $$$$ ZINC04271607 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.7042 1.8630 -3.3825 C 0 0 0 0 0 0 -2.8919 2.3553 -2.7907 C 0 0 0 0 0 0 -2.9802 2.5253 -1.3908 C 0 0 0 0 0 0 -1.8630 2.1935 -0.5999 C 0 0 0 0 0 0 -0.6994 1.7118 -1.1899 C 0 0 0 0 0 0 -0.5888 1.5356 -2.5805 C 0 0 0 0 0 0 0.3480 1.4539 -0.1499 C 0 0 0 0 0 0 -0.4298 1.7629 1.1447 C 0 0 0 0 0 0 -1.7411 2.2767 0.7375 N 0 0 0 0 0 0 -2.6095 2.9841 1.5643 C 0 0 0 0 0 0 -2.8840 2.7609 2.8662 C 0 0 0 0 0 0 -3.7855 3.5905 3.6545 C 0 0 0 0 0 0 -4.4423 4.5266 3.1885 O 0 0 0 0 0 0 -3.8419 3.1824 4.9411 N 0 0 0 0 0 0 -3.2117 2.0210 5.2601 C 0 0 0 0 0 0 -3.2595 1.1114 6.6664 S 0 0 0 0 0 0 -2.3094 1.4634 3.8892 S 0 0 0 0 0 0 -4.6248 3.9452 5.9325 C 0 0 0 0 0 0 -3.7202 4.9435 6.6554 C 0 0 0 0 0 0 -2.4945 4.9134 6.3971 O 0 0 0 0 0 0 -1.6499 1.7398 -4.4544 H 0 0 0 0 0 0 -3.7399 2.6046 -3.4112 H 0 0 0 0 0 0 -3.8876 2.8972 -0.9382 H 0 0 0 0 0 0 0.3239 1.1649 -3.0226 H 0 0 0 0 0 0 0.6996 0.4228 -0.1840 H 0 0 0 0 0 0 1.1905 2.1321 -0.2859 H 0 0 0 0 0 0 -0.5623 0.8510 1.7269 H 0 0 0 0 0 0 0.0973 2.4880 1.7666 H 0 0 0 0 0 0 -3.0506 3.8438 1.0760 H 0 0 0 0 0 0 -5.4330 4.5078 5.4649 H 0 0 0 0 0 0 -5.1101 3.3118 6.6733 H 0 0 0 0 0 0 -4.2759 5.7125 7.4652 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04271607 > -20.3767 > 7.74616e-05 > 1 > ZINC04271607-923 $$$$ ZINC04275593 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.5468 -0.1416 1.7428 C 0 0 0 0 0 0 -0.3565 0.7215 1.4450 C 0 0 0 0 0 0 0.7141 0.5668 2.1363 N 0 0 0 0 0 0 1.6017 1.4697 1.6934 N 0 0 0 0 0 0 1.1488 2.2408 0.7131 C 0 0 0 0 0 0 1.7708 3.1427 0.1602 O 0 0 0 0 0 0 -0.1967 1.7810 0.4650 C 0 0 0 0 0 0 -1.0411 2.2866 -0.4604 C 0 0 0 0 0 0 -2.3511 1.9208 -0.9001 C 0 0 0 0 0 0 -3.3596 2.6541 -1.4594 C 0 0 0 0 0 0 -4.4450 1.7575 -1.6643 C 0 0 0 0 0 0 -4.0253 0.5356 -1.2193 C 0 0 0 0 0 0 -2.7494 0.6291 -0.7482 O 0 0 0 0 0 0 -4.6712 -0.7731 -1.1471 C 0 0 0 0 0 0 -6.0742 -0.8887 -1.2787 C 0 0 0 0 0 0 -6.7014 -2.1479 -1.2027 C 0 0 0 0 0 0 -5.9330 -3.3073 -0.9951 C 0 0 0 0 0 0 -4.5367 -3.2061 -0.8645 C 0 0 0 0 0 0 -3.9099 -1.9469 -0.9398 C 0 0 0 0 0 0 -6.8324 -5.1120 -0.8854 Br 0 0 0 0 0 0 -1.6571 -0.9193 0.9889 H 0 0 0 0 0 0 -1.4458 -0.6345 2.7102 H 0 0 0 0 0 0 -2.4605 0.4508 1.7752 H 0 0 0 0 0 0 2.5200 1.5287 2.1071 H 0 0 0 0 0 0 -0.6283 3.1001 -1.0424 H 0 0 0 0 0 0 -3.3216 3.7093 -1.6885 H 0 0 0 0 0 0 -5.4140 1.9749 -2.0865 H 0 0 0 0 0 0 -6.6856 -0.0114 -1.4346 H 0 0 0 0 0 0 -7.7737 -2.2294 -1.3025 H 0 0 0 0 0 0 -3.9488 -4.0986 -0.7088 H 0 0 0 0 0 0 -2.8347 -1.8937 -0.8464 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC04275593 > 3.10441 > 0.000176271 > 1 > ZINC04275593-924 $$$$ ZINC04275821 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.0691 2.0750 0.0267 C 0 0 0 0 0 0 -0.1756 1.3193 0.0491 N 0 0 0 0 0 0 -1.3569 1.8196 -0.3317 C 0 0 0 0 0 0 -1.4888 2.9868 -0.7030 O 0 0 0 0 0 0 -2.5181 0.8819 -0.1857 C 0 0 0 0 0 0 -2.3961 -0.5450 -0.2434 C 0 0 0 0 0 0 -3.5867 -1.1982 -0.0809 C 0 0 0 0 0 0 -4.8977 -0.0799 0.1252 S 0 0 0 0 0 0 -3.8251 1.3043 -0.0161 C 0 0 0 0 0 0 -4.2408 2.5992 0.0131 N 0 0 0 0 0 0 -5.4095 3.1233 0.4144 C 0 0 0 0 0 0 -6.3877 2.4782 0.7870 O 0 0 0 0 0 0 -5.4982 4.6212 0.3052 C 0 0 0 0 0 0 -4.3601 5.4478 0.4658 C 0 0 0 0 0 0 -4.4764 6.8505 0.3729 C 0 0 0 0 0 0 -5.7202 7.4688 0.1326 C 0 0 0 0 0 0 -6.8611 6.6240 -0.0098 C 0 0 0 0 0 0 -6.7541 5.2235 0.0800 C 0 0 0 0 0 0 -8.2972 7.6065 -0.2914 S 0 0 0 0 0 0 -7.2641 9.0337 -0.1993 C 0 0 0 0 0 0 -5.9604 8.8350 0.0222 N 0 0 0 0 0 0 1.0028 2.9474 0.6789 H 0 0 0 0 0 0 1.8983 1.4551 0.3676 H 0 0 0 0 0 0 1.2930 2.4215 -0.9837 H 0 0 0 0 0 0 -0.1570 0.3755 0.4013 H 0 0 0 0 0 0 -1.4514 -1.0433 -0.4033 H 0 0 0 0 0 0 -3.7853 -2.2607 -0.0770 H 0 0 0 0 0 0 -3.5490 3.2702 -0.2931 H 0 0 0 0 0 0 -3.3881 5.0188 0.6668 H 0 0 0 0 0 0 -3.6065 7.4776 0.4909 H 0 0 0 0 0 0 -7.6348 4.6044 -0.0202 H 0 0 0 0 0 0 -7.6343 10.0429 -0.3112 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M END > ZINC04275821 > 0.1245 > 0.00011968 > 1 > ZINC04275821-925 $$$$ ZINC04281540 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.0863 3.1669 0.6158 C 0 0 0 0 0 0 0.7287 1.8025 0.4707 O 0 0 0 0 0 0 -0.4394 1.5044 -0.1053 C 0 0 0 0 0 0 -1.2541 2.3155 -0.5410 O 0 0 0 0 0 0 -0.5110 0.1695 -0.1043 N 0 0 0 0 0 0 -1.5041 -0.6091 -0.5636 C 0 0 0 0 0 0 -2.5772 -0.2091 -1.0207 O 0 0 0 0 0 0 -1.2337 -2.0742 -0.3891 C 0 0 0 0 0 0 0.0792 -2.6454 -0.4665 C 0 0 0 0 0 0 0.0938 -4.0001 -0.2812 C 0 0 0 0 0 0 -1.5076 -4.6186 -0.0297 S 0 0 0 0 0 0 -2.2228 -3.0195 -0.1764 C 0 0 0 0 0 0 -3.5610 -2.7746 -0.1111 N 0 0 0 0 0 0 -4.5701 -3.5743 0.2769 C 0 0 0 0 0 0 -4.4238 -4.6980 0.7549 O 0 0 0 0 0 0 -5.9322 -3.0019 0.1798 C 0 0 0 0 0 0 -7.1118 -3.4491 0.7179 C 0 0 0 0 0 0 -8.2307 -2.6265 0.3889 C 0 0 0 0 0 0 -7.8926 -1.5613 -0.4051 C 0 0 0 0 0 0 -6.1876 -1.5506 -0.7700 S 0 0 0 0 0 0 2.0588 3.2484 1.1008 H 0 0 0 0 0 0 1.1469 3.6579 -0.3564 H 0 0 0 0 0 0 0.3542 3.6970 1.2266 H 0 0 0 0 0 0 0.2719 -0.3068 0.3052 H 0 0 0 0 0 0 0.9620 -2.0534 -0.6596 H 0 0 0 0 0 0 0.9340 -4.6804 -0.2862 H 0 0 0 0 0 0 -3.8462 -1.8524 -0.4175 H 0 0 0 0 0 0 -7.1966 -4.3349 1.3311 H 0 0 0 0 0 0 -9.2288 -2.8460 0.7407 H 0 0 0 0 0 0 -8.5341 -0.7869 -0.8018 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 M END > ZINC04281540 > -7.90066 > 8.74761e-05 > 1 > ZINC04281540-926 $$$$ ZINC04281600 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.2100 1.5517 -1.0203 C 0 0 0 0 0 0 1.8649 1.1908 -0.7538 O 0 0 0 0 0 0 1.0818 2.0649 -0.1152 C 0 0 0 0 0 0 1.4217 3.1768 0.2842 O 0 0 0 0 0 0 -0.1098 1.4685 -0.0072 N 0 0 0 0 0 0 -1.2338 1.9543 0.5439 C 0 0 0 0 0 0 -1.3789 3.0908 0.9991 O 0 0 0 0 0 0 -2.3836 0.9930 0.4852 C 0 0 0 0 0 0 -2.2240 -0.4277 0.5929 C 0 0 0 0 0 0 -3.4048 -1.1134 0.5222 C 0 0 0 0 0 0 -4.7508 -0.0332 0.3449 S 0 0 0 0 0 0 -3.7073 1.3815 0.3645 C 0 0 0 0 0 0 -4.1582 2.6646 0.2865 N 0 0 0 0 0 0 -5.3850 3.1384 -0.0009 C 0 0 0 0 0 0 -6.3620 2.4384 -0.2646 O 0 0 0 0 0 0 -5.5052 4.6369 0.0382 C 0 0 0 0 0 0 -4.5238 5.4591 -0.5705 C 0 0 0 0 0 0 -4.6540 6.8611 -0.5516 C 0 0 0 0 0 0 -5.7658 7.4613 0.0668 C 0 0 0 0 0 0 -6.7480 6.6539 0.6687 C 0 0 0 0 0 0 -6.6232 5.2509 0.6556 C 0 0 0 0 0 0 -7.5818 4.5146 1.2675 F 0 0 0 0 0 0 -3.4423 4.9176 -1.1830 F 0 0 0 0 0 0 3.7497 1.7499 -0.0932 H 0 0 0 0 0 0 3.7171 0.7419 -1.5443 H 0 0 0 0 0 0 3.2555 2.4447 -1.6453 H 0 0 0 0 0 0 -0.1716 0.5480 -0.4026 H 0 0 0 0 0 0 -1.2599 -0.8973 0.7246 H 0 0 0 0 0 0 -3.5788 -2.1793 0.5744 H 0 0 0 0 0 0 -3.4546 3.3773 0.4410 H 0 0 0 0 0 0 -3.8956 7.4737 -1.0176 H 0 0 0 0 0 0 -5.8650 8.5370 0.0798 H 0 0 0 0 0 0 -7.6041 7.1063 1.1481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 12 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 M END > ZINC04281600 > -3.69726 > 0.000139864 > 1 > ZINC04281600-927 $$$$ ZINC04290844 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.7240 1.9002 -1.5280 C 0 0 0 0 0 0 1.9587 0.5217 -1.3567 C 0 0 0 0 0 0 1.1885 -0.2216 -0.4338 C 0 0 0 0 0 0 0.1933 0.4313 0.3243 C 0 0 0 0 0 0 -0.0402 1.8084 0.1534 C 0 0 0 0 0 0 0.7234 2.5426 -0.7732 C 0 0 0 0 0 0 -1.4697 2.7315 1.2388 Br 0 0 0 0 0 0 1.4338 -1.7106 -0.2432 C 0 0 1 0 0 0 0.6217 -2.1387 0.3455 H 0 0 0 0 0 0 1.4873 -2.4689 -1.5763 C 0 0 0 0 0 0 2.6775 -3.1302 -1.9687 C 0 0 0 0 0 0 2.7670 -3.7952 -3.2041 C 0 0 0 0 0 0 1.6609 -3.7873 -4.0881 C 0 0 0 0 0 0 0.4701 -3.1513 -3.7006 C 0 0 0 0 0 0 0.3643 -2.5003 -2.4523 C 0 0 0 0 0 0 -0.9169 -1.8596 -2.1110 N 0 3 0 0 0 0 -1.4361 -1.1481 -2.9630 O 0 0 0 0 0 0 -1.4121 -2.0972 -1.0152 O 0 5 0 0 0 0 1.7208 -4.4010 -5.3180 O 0 0 0 0 0 0 3.0387 -4.7098 -5.7596 C 0 0 0 0 0 0 3.8281 -5.3556 -4.6100 C 0 0 0 0 0 0 3.9416 -4.4302 -3.5341 O 0 0 0 0 0 0 2.5811 -1.8973 0.5544 O 0 0 0 0 0 0 2.3090 2.4662 -2.2388 H 0 0 0 0 0 0 2.7266 0.0365 -1.9431 H 0 0 0 0 0 0 -0.4010 -0.1210 1.0381 H 0 0 0 0 0 0 0.5382 3.5991 -0.9009 H 0 0 0 0 0 0 3.5432 -3.1462 -1.3238 H 0 0 0 0 0 0 -0.3773 -3.1587 -4.3709 H 0 0 0 0 0 0 3.5344 -3.8028 -6.1089 H 0 0 0 0 0 0 2.9764 -5.3913 -6.6081 H 0 0 0 0 0 0 4.8277 -5.6339 -4.9440 H 0 0 0 0 0 0 3.3367 -6.2667 -4.2654 H 0 0 0 0 0 0 3.2715 -1.3606 0.1976 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 23 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 23 34 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC04290844 > 8_S_23_10_3_9 > 1.13512 > 0.000101393 > 1 > 8_S_23_10_3_9 > 8_S_23_10_3_9 > ZINC04290844-928 $$$$ ZINC04290852 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.8096 3.8383 2.7080 C 0 0 0 0 0 0 -3.0227 4.4278 3.9699 C 0 0 0 0 0 0 -3.3577 5.7919 4.0641 C 0 0 0 0 0 0 -3.4814 6.5666 2.8953 C 0 0 0 0 0 0 -3.2691 5.9786 1.6327 C 0 0 0 0 0 0 -2.9258 4.6131 1.5319 C 0 0 0 0 0 0 -2.6945 3.9815 0.1658 C 0 0 1 0 0 0 -2.6570 4.7635 -0.5930 H 0 0 0 0 0 0 -1.3713 3.2077 0.1017 C 0 0 0 0 0 0 -1.3782 1.8076 -0.1164 C 0 0 0 0 0 0 -0.1826 1.0681 -0.1345 C 0 0 0 0 0 0 1.0520 1.7230 0.0933 C 0 0 0 0 0 0 1.0715 3.1134 0.2915 C 0 0 0 0 0 0 -0.1225 3.8668 0.2890 C 0 0 0 0 0 0 -0.0246 5.3214 0.4969 N 0 3 0 0 0 0 0.6747 5.7130 1.4239 O 0 0 0 0 0 0 -0.6101 6.0615 -0.2855 O 0 5 0 0 0 0 2.2396 1.0286 0.1133 O 0 0 0 0 0 0 2.0959 -0.3813 0.2491 C 0 0 0 0 0 0 1.0035 -0.8813 -0.7092 C 0 0 0 0 0 0 -0.2423 -0.2874 -0.3598 O 0 0 0 0 0 0 -3.8163 3.2042 -0.1885 O 0 0 0 0 0 0 -3.6184 6.5113 5.6093 Cl 0 0 0 0 0 0 -2.5483 2.7914 2.6491 H 0 0 0 0 0 0 -2.9282 3.8365 4.8691 H 0 0 0 0 0 0 -3.7387 7.6132 2.9693 H 0 0 0 0 0 0 -3.3650 6.5824 0.7413 H 0 0 0 0 0 0 -2.3030 1.2754 -0.2814 H 0 0 0 0 0 0 2.0162 3.6129 0.4513 H 0 0 0 0 0 0 1.8495 -0.6309 1.2821 H 0 0 0 0 0 0 3.0496 -0.8573 0.0203 H 0 0 0 0 0 0 0.9085 -1.9654 -0.6457 H 0 0 0 0 0 0 1.2532 -0.6385 -1.7431 H 0 0 0 0 0 0 -4.0338 2.6587 0.5510 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 22 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 21 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 22 34 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC04290852 > 7_S_22_9_6_8 > 5.06882 > 7.23009e-05 > 1 > 7_S_22_9_6_8 > 7_S_22_9_6_8 > ZINC04290852-929 $$$$ ZINC04294493 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 4.1474 2.5340 1.3801 C 0 0 0 0 0 0 3.7663 2.0293 -0.0190 C 0 0 1 0 0 0 4.4988 1.2796 -0.3234 H 0 0 0 0 0 0 2.3953 1.3745 0.0010 C 0 0 0 0 0 0 1.2300 2.1566 0.1580 C 0 0 0 0 0 0 -0.0388 1.5449 0.1749 C 0 0 0 0 0 0 -0.1486 0.1478 0.0352 C 0 0 0 0 0 0 1.0108 -0.6366 -0.1202 C 0 0 0 0 0 0 2.2796 -0.0244 -0.1366 C 0 0 0 0 0 0 3.8251 3.0957 -0.9981 N 0 0 0 0 0 0 4.8600 3.8252 -1.5533 C 0 0 0 0 0 0 4.6560 4.7683 -2.4645 N 0 0 0 0 0 0 5.8650 5.3578 -2.8856 C 0 0 0 0 0 0 6.9685 4.8187 -2.2675 C 0 0 0 0 0 0 6.5415 3.5572 -1.1395 S 0 0 0 0 0 0 8.3922 5.1411 -2.4185 C 0 0 0 0 0 0 8.7062 6.0410 -3.2234 O 0 0 0 0 0 0 5.8613 6.4617 -3.9154 C 0 0 0 0 0 0 4.6126 6.7400 -4.3060 F 0 0 0 0 0 0 6.3500 7.6078 -3.4381 F 0 0 0 0 0 0 6.5170 6.1255 -5.0277 F 0 0 0 0 0 0 3.4618 3.3066 1.7284 H 0 0 0 0 0 0 4.1259 1.7196 2.1043 H 0 0 0 0 0 0 5.1530 2.9541 1.3951 H 0 0 0 0 0 0 1.3129 3.2283 0.2702 H 0 0 0 0 0 0 -0.9261 2.1490 0.2951 H 0 0 0 0 0 0 -1.1213 -0.3216 0.0467 H 0 0 0 0 0 0 0.9287 -1.7081 -0.2290 H 0 0 0 0 0 0 3.1658 -0.6302 -0.2592 H 0 0 0 0 0 0 2.9411 3.2899 -1.4398 H 0 0 0 0 0 0 9.2374 4.5133 -1.7453 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 10 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M CHG 1 31 -1 M END > ZINC04294493 > 2_S_10_4_1_3 > -46.2515 > 0.000122321 > 1 > 2_S_10_4_1_3 > 2_S_10_4_1_3 > ZINC04294493-930 $$$$ ZINC04299896 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.1977 -2.8357 -1.3614 C 0 0 0 0 0 0 -1.1221 -2.2732 -0.3808 N 0 0 0 0 0 0 -1.4979 -2.9054 0.7561 C 0 0 0 0 0 0 -0.5089 -3.5821 1.5057 C 0 0 0 0 0 0 -0.8426 -4.2794 2.6813 C 0 0 0 0 0 0 -2.1784 -4.3196 3.1267 C 0 0 0 0 0 0 -3.1706 -3.6568 2.3789 C 0 0 0 0 0 0 -2.8503 -2.9416 1.2040 C 0 0 0 0 0 0 -3.9529 -2.2916 0.4728 N 0 3 0 0 0 0 -4.9497 -2.9697 0.2483 O 0 0 0 0 0 0 -3.8548 -1.1030 0.1791 O 0 5 0 0 0 0 -2.5606 -5.0818 4.3874 C 0 0 0 0 0 0 -1.5041 -5.2731 5.1775 F 0 0 0 0 0 0 -3.4832 -4.4035 5.0696 F 0 0 0 0 0 0 -3.0628 -6.2662 4.0432 F 0 0 0 0 0 0 -1.0746 -0.8638 -0.3725 N 0 0 0 0 0 0 -0.1309 -0.1320 0.2466 C 0 0 0 0 0 0 0.8668 -0.6200 0.7791 O 0 0 0 0 0 0 -0.3390 1.3539 0.1896 C 0 0 0 0 0 0 -1.6332 1.9187 0.1569 C 0 0 0 0 0 0 -1.7539 3.3174 0.1226 C 0 0 0 0 0 0 -0.6959 4.1486 0.1205 N 0 0 0 0 0 0 0.5370 3.6104 0.1669 C 0 0 0 0 0 0 0.7657 2.2270 0.2043 C 0 0 0 0 0 0 0.8400 -2.6684 -1.0676 H 0 0 0 0 0 0 -0.3503 -3.9112 -1.4616 H 0 0 0 0 0 0 -0.3499 -2.3869 -2.3440 H 0 0 0 0 0 0 0.5245 -3.5527 1.1899 H 0 0 0 0 0 0 -0.0693 -4.7850 3.2417 H 0 0 0 0 0 0 -4.1978 -3.6981 2.7116 H 0 0 0 0 0 0 -1.8735 -0.3962 -0.7813 H 0 0 0 0 0 0 -2.5263 1.3110 0.1779 H 0 0 0 0 0 0 -2.7287 3.7821 0.0999 H 0 0 0 0 0 0 1.3650 4.3039 0.1748 H 0 0 0 0 0 0 1.7735 1.8382 0.2491 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 16 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 34 1 0 0 0 24 35 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC04299896 > -5.59779 > 0.000112451 > 1 > ZINC04299896-931 $$$$ ZINC04300965 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.0986 2.4942 -1.0917 C 0 0 0 0 0 0 -1.1101 1.8613 -0.5998 N 0 0 0 0 0 0 -1.1763 1.0328 0.4435 C 0 0 0 0 0 0 -0.1781 0.6723 1.0741 O 0 0 0 0 0 0 -2.5286 0.4548 0.7620 C 0 0 0 0 0 0 -2.6275 -0.9508 0.8729 C 0 0 0 0 0 0 -3.8560 -1.5734 1.1612 C 0 0 0 0 0 0 -5.0049 -0.7888 1.3582 C 0 0 0 0 0 0 -4.9180 0.6131 1.2777 C 0 0 0 0 0 0 -3.6912 1.2503 0.9828 C 0 0 0 0 0 0 -3.6341 3.0313 0.9943 S 0 0 0 0 0 0 -5.1366 3.4862 0.1595 C 0 0 0 0 0 0 -6.2045 3.8741 0.9977 C 0 0 0 0 0 0 -7.4312 4.3000 0.4606 C 0 0 0 0 0 0 -7.5976 4.3544 -0.9320 C 0 0 0 0 0 0 -6.5404 3.9797 -1.7772 C 0 0 0 0 0 0 -5.2993 3.5349 -1.2611 C 0 0 0 0 0 0 -4.2406 3.1507 -2.2676 C 0 0 0 0 0 0 -3.3207 2.3633 -1.9610 O 0 0 0 0 0 0 -9.1010 4.8818 -1.5955 Cl 0 0 0 0 0 0 -0.1453 3.1141 -1.9548 H 0 0 0 0 0 0 0.5403 3.1277 -0.3223 H 0 0 0 0 0 0 0.8296 1.7452 -1.3964 H 0 0 0 0 0 0 -1.9953 2.0642 -1.1078 H 0 0 0 0 0 0 -1.7448 -1.5544 0.7180 H 0 0 0 0 0 0 -3.9142 -2.6498 1.2258 H 0 0 0 0 0 0 -5.9521 -1.2581 1.5768 H 0 0 0 0 0 0 -5.8053 1.1998 1.4525 H 0 0 0 0 0 0 -6.0716 3.8494 2.0686 H 0 0 0 0 0 0 -8.2389 4.5929 1.1133 H 0 0 0 0 0 0 -6.6771 4.0263 -2.8483 H 0 0 0 0 0 0 -4.3377 3.6089 -3.4277 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04300965 > 1.25615 > 0.000120876 > 1 > ZINC04300965-932 $$$$ ZINC04302375 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.4649 0.9390 -0.1706 C 0 0 0 0 0 0 -0.8717 1.4633 1.0840 O 0 0 0 0 0 0 -0.7801 2.8233 1.2974 C 0 0 0 0 0 0 -0.2622 3.7385 0.3463 C 0 0 0 0 0 0 -0.1977 5.1220 0.6351 C 0 0 0 0 0 0 -0.6654 5.5951 1.8810 C 0 0 0 0 0 0 -1.1785 4.6941 2.8282 C 0 0 0 0 0 0 -1.2337 3.3173 2.5408 C 0 0 0 0 0 0 -1.7359 2.4650 3.4819 O 0 0 0 0 0 0 -1.8395 5.3684 4.6142 Br 0 0 0 0 0 0 0.3475 6.0809 -0.3741 C 0 0 0 0 0 0 -0.0228 7.3302 -0.3432 N 0 0 0 0 0 0 1.5683 4.6734 -1.3155 H 0 0 0 0 0 0 0.4831 8.2390 -1.2864 C 0 0 0 0 0 0 0.0653 9.5849 -1.2471 C 0 0 0 0 0 0 0.5613 10.5100 -2.1872 C 0 0 0 0 0 0 1.4786 10.0955 -3.1728 C 0 0 0 0 0 0 1.9015 8.7526 -3.2188 C 0 0 0 0 0 0 1.4033 7.8284 -2.2768 C 0 0 0 0 0 0 1.8248 6.3931 -2.2830 C 0 0 0 0 0 0 2.6248 5.9403 -3.0990 O 0 0 0 0 0 0 1.2695 5.6323 -1.3311 N 0 0 0 0 0 0 -0.6197 -0.1400 -0.1745 H 0 0 0 0 0 0 0.5950 1.1195 -0.3541 H 0 0 0 0 0 0 -1.0527 1.3582 -0.9883 H 0 0 0 0 0 0 0.0761 3.3877 -0.6157 H 0 0 0 0 0 0 -0.6312 6.6483 2.1218 H 0 0 0 0 0 0 -2.0106 2.9256 4.2620 H 0 0 0 0 0 0 -0.6386 9.9116 -0.4951 H 0 0 0 0 0 0 0.2366 11.5397 -2.1513 H 0 0 0 0 0 0 1.8581 10.8064 -3.8927 H 0 0 0 0 0 0 2.6060 8.4309 -3.9732 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 20 21 2 0 0 0 M END > ZINC04302375 > -12.7085 > 0.000159778 > 1 > ZINC04302375-933 $$$$ ZINC04302375 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.4281 1.0097 0.5164 C 0 0 0 0 0 0 -0.3902 1.5722 1.5328 O 0 0 0 0 0 0 -0.7006 2.9142 1.4446 C 0 0 0 0 0 0 -0.2163 3.7849 0.4377 C 0 0 0 0 0 0 -0.5892 5.1477 0.4295 C 0 0 0 0 0 0 -1.4549 5.6447 1.4264 C 0 0 0 0 0 0 -1.9372 4.7877 2.4311 C 0 0 0 0 0 0 -1.5570 3.4296 2.4377 C 0 0 0 0 0 0 -2.0069 2.5778 3.4012 O 0 0 0 0 0 0 -3.1685 5.5257 3.8537 Br 0 0 0 0 0 0 -0.0719 6.0590 -0.6292 C 0 0 0 0 0 0 0.2568 7.3682 -0.2921 N 0 0 0 0 0 0 0.1645 7.6859 0.6602 H 0 0 0 0 0 0 0.7399 8.2788 -1.1501 C 0 0 0 0 0 0 1.0465 9.5970 -0.7562 C 0 0 0 0 0 0 1.5505 10.5048 -1.7085 C 0 0 0 0 0 0 1.7462 10.0964 -3.0435 C 0 0 0 0 0 0 1.4388 8.7768 -3.4327 C 0 0 0 0 0 0 0.9334 7.8622 -2.4832 C 0 0 0 0 0 0 0.5898 6.4335 -2.8458 C 0 0 0 0 0 0 0.7607 6.0541 -4.0038 O 0 0 0 0 0 0 0.0918 5.5989 -1.8378 N 0 0 0 0 0 0 0.5613 -0.0549 0.7086 H 0 0 0 0 0 0 1.4182 1.4676 0.5023 H 0 0 0 0 0 0 -0.0308 1.1113 -0.4682 H 0 0 0 0 0 0 0.4437 3.4291 -0.3397 H 0 0 0 0 0 0 -1.7706 6.6770 1.4259 H 0 0 0 0 0 0 -1.6587 1.7135 3.2314 H 0 0 0 0 0 0 0.9011 9.9245 0.2628 H 0 0 0 0 0 0 1.7877 11.5174 -1.4160 H 0 0 0 0 0 0 2.1327 10.7956 -3.7712 H 0 0 0 0 0 0 1.5918 8.4707 -4.4579 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 11 12 1 0 0 0 11 22 2 0 0 0 12 14 1 0 0 0 12 13 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 22 1 0 0 0 20 21 2 0 0 0 M END > ZINC04302375 > -8.48738 > 9.48901e-05 > 1 > ZINC04302375-934 $$$$ ZINC04302375 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.0054 0.9645 0.2174 C 0 0 0 0 0 0 -0.6550 1.5454 1.3398 O 0 0 0 0 0 0 -0.7443 2.9219 1.3964 C 0 0 0 0 0 0 -0.2320 3.8002 0.4108 C 0 0 0 0 0 0 -0.3650 5.2048 0.5437 C 0 0 0 0 0 0 -1.0227 5.7199 1.6857 C 0 0 0 0 0 0 -1.5347 4.8579 2.6694 C 0 0 0 0 0 0 -1.3938 3.4638 2.5215 C 0 0 0 0 0 0 -1.8794 2.6013 3.4582 O 0 0 0 0 0 0 -2.4677 5.6350 4.2857 Br 0 0 0 0 0 0 0.1728 6.1191 -0.4905 C 0 0 0 0 0 0 0.0135 7.4261 -0.3029 N 0 0 0 0 0 0 2.2059 6.4406 -4.1641 H 0 0 0 0 0 0 0.4944 8.2657 -1.2293 C 0 0 0 0 0 0 0.3461 9.6560 -1.0678 C 0 0 0 0 0 0 0.8432 10.5576 -2.0279 C 0 0 0 0 0 0 1.5009 10.0691 -3.1717 C 0 0 0 0 0 0 1.6602 8.6818 -3.3533 C 0 0 0 0 0 0 1.1567 7.7850 -2.3819 C 0 0 0 0 0 0 1.2712 6.3879 -2.4824 C 0 0 0 0 0 0 1.8894 5.8048 -3.5482 O 0 0 0 0 0 0 0.7810 5.5752 -1.5413 N 0 0 0 0 0 0 -0.0153 -0.1209 0.3169 H 0 0 0 0 0 0 1.0372 1.2793 0.1523 H 0 0 0 0 0 0 -0.5168 1.2141 -0.7134 H 0 0 0 0 0 0 0.2702 3.4111 -0.4614 H 0 0 0 0 0 0 -1.1415 6.7848 1.8186 H 0 0 0 0 0 0 -1.6887 1.7158 3.1825 H 0 0 0 0 0 0 -0.1597 10.0218 -0.1874 H 0 0 0 0 0 0 0.7195 11.6219 -1.8860 H 0 0 0 0 0 0 1.8829 10.7630 -3.9097 H 0 0 0 0 0 0 2.1677 8.3304 -4.2378 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 28 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 22 2 0 0 0 20 21 1 0 0 0 M END > ZINC04302375 > -103.94 > 7.50234e-05 > 1 > ZINC04302375-935 $$$$ ZINC04314794 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 5.7115 10.0983 0.0044 C 0 0 0 0 0 0 5.2700 8.6493 -0.0056 C 0 0 0 0 0 0 3.9961 8.2275 0.0264 C 0 0 0 0 0 0 3.7595 6.7715 0.0101 C 0 0 0 0 0 0 4.7318 5.9329 -0.0332 N 0 0 0 0 0 0 6.0657 6.3695 -0.0669 C 0 0 0 0 0 0 7.0177 5.5963 -0.1085 O 0 0 0 0 0 0 6.2942 7.7033 -0.0522 N 0 0 0 0 0 0 7.2499 8.0282 -0.0762 H 0 0 0 0 0 0 2.0727 6.1561 0.0516 S 0 0 0 0 0 0 2.3239 4.3531 0.0150 C 0 0 0 0 0 0 1.0183 3.5536 0.0423 C 0 0 0 0 0 0 -0.0669 4.1353 0.0847 O 0 0 0 0 0 0 1.1311 2.0638 0.0153 C 0 0 0 0 0 0 -0.0499 1.2847 0.0395 C 0 0 0 0 0 0 0.0155 -0.1227 0.0153 C 0 0 0 0 0 0 1.2638 -0.7692 -0.0334 C 0 0 0 0 0 0 2.4460 -0.0067 -0.0578 C 0 0 0 0 0 0 2.3834 1.4013 -0.0337 C 0 0 0 0 0 0 1.3455 -2.4913 -0.0630 Cl 0 0 0 0 0 0 5.3542 10.5946 0.9072 H 0 0 0 0 0 0 6.7974 10.1941 -0.0272 H 0 0 0 0 0 0 5.3003 10.6233 -0.8584 H 0 0 0 0 0 0 3.1393 8.8841 0.0632 H 0 0 0 0 0 0 2.9329 4.0682 0.8726 H 0 0 0 0 0 0 2.8788 4.0965 -0.8871 H 0 0 0 0 0 0 -1.0181 1.7657 0.0769 H 0 0 0 0 0 0 -0.8925 -0.7077 0.0341 H 0 0 0 0 0 0 3.4032 -0.5065 -0.0952 H 0 0 0 0 0 0 3.3139 1.9495 -0.0538 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC04314794 > -11.3422 > 0.000123394 > 1 > ZINC04314794-936 $$$$ ZINC04314794 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 5.6831 10.0749 -0.0137 C 0 0 0 0 0 0 5.3033 8.6107 -0.0098 C 0 0 0 0 0 0 3.9665 8.1955 0.0129 C 0 0 0 0 0 0 3.7618 6.8138 0.0183 C 0 0 0 0 0 0 4.7684 5.9222 0.0040 N 0 0 0 0 0 0 5.9828 6.4437 -0.0153 C 0 0 0 0 0 0 6.9952 5.5587 -0.0290 O 0 0 0 0 0 0 6.3104 7.7246 -0.0223 N 0 0 0 0 0 0 6.6018 4.7048 -0.0215 H 0 0 0 0 0 0 2.1367 6.1481 0.0457 S 0 0 0 0 0 0 2.3672 4.3443 0.0444 C 0 0 0 0 0 0 1.0527 3.5597 0.0664 C 0 0 0 0 0 0 -0.0268 4.1527 0.0829 O 0 0 0 0 0 0 1.1492 2.0683 0.0669 C 0 0 0 0 0 0 -0.0411 1.3033 0.0870 C 0 0 0 0 0 0 0.0078 -0.1049 0.0882 C 0 0 0 0 0 0 1.2489 -0.7665 0.0692 C 0 0 0 0 0 0 2.4403 -0.0184 0.0490 C 0 0 0 0 0 0 2.3939 1.3905 0.0479 C 0 0 0 0 0 0 1.3112 -2.4897 0.0705 Cl 0 0 0 0 0 0 5.8461 10.4219 1.0065 H 0 0 0 0 0 0 6.6016 10.2325 -0.5801 H 0 0 0 0 0 0 4.8977 10.6804 -0.4654 H 0 0 0 0 0 0 3.1387 8.8892 0.0264 H 0 0 0 0 0 0 2.9617 4.0715 0.9157 H 0 0 0 0 0 0 2.9335 4.0692 -0.8448 H 0 0 0 0 0 0 -1.0039 1.7963 0.1018 H 0 0 0 0 0 0 -0.9074 -0.6787 0.1036 H 0 0 0 0 0 0 3.3915 -0.5305 0.0345 H 0 0 0 0 0 0 3.3300 1.9284 0.0321 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 8 1 0 0 0 3 24 1 0 0 0 3 4 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC04314794 > -131.496 > 0.000213986 > 1 > ZINC04314794-937 $$$$ ZINC04321202 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 6.2313 8.5378 -0.0155 C 0 0 0 0 0 0 4.7368 8.7886 -0.0020 C 0 0 0 0 0 0 3.8386 7.6929 0.0019 C 0 0 0 0 0 0 2.4595 7.9699 0.0173 C 0 0 0 0 0 0 1.9843 9.2740 0.0298 C 0 0 0 0 0 0 2.8532 10.3751 0.0282 C 0 0 0 0 0 0 4.2430 10.1203 0.0127 C 0 0 0 0 0 0 2.1335 12.2613 0.0484 Br 0 0 0 0 0 0 0.5837 9.2646 0.0442 N 0 0 0 0 0 0 0.1219 8.0072 0.0418 C 0 0 0 0 0 0 -1.0630 7.6693 0.0521 O 0 0 0 0 0 0 1.3050 7.0871 0.0243 C 0 0 0 0 0 0 1.3417 5.7964 0.0165 N 0 0 0 0 0 0 0.1951 5.1160 0.0245 N 0 0 0 0 0 0 0.0879 3.7751 0.0180 C 0 0 0 0 0 0 -1.1905 3.1913 0.0279 C 0 0 0 0 0 0 -1.2937 1.7892 0.0210 C 0 0 0 0 0 0 -0.1158 1.0244 0.0043 C 0 0 0 0 0 0 1.1167 1.6992 -0.0047 C 0 0 0 0 0 0 1.2202 3.0413 0.0019 N 0 0 0 0 0 0 6.6219 8.5275 1.0025 H 0 0 0 0 0 0 6.4637 7.5787 -0.4801 H 0 0 0 0 0 0 6.7525 9.3152 -0.5752 H 0 0 0 0 0 0 4.1882 6.6693 -0.0061 H 0 0 0 0 0 0 4.9290 10.9551 0.0127 H 0 0 0 0 0 0 0.0191 10.1011 0.0550 H 0 0 0 0 0 0 -0.6769 5.6411 0.0366 H 0 0 0 0 0 0 -2.0843 3.7974 0.0407 H 0 0 0 0 0 0 -2.2612 1.3094 0.0283 H 0 0 0 0 0 0 -0.1513 -0.0545 -0.0015 H 0 0 0 0 0 0 2.0444 1.1464 -0.0175 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 M END > ZINC04321202 > -4.81489 > 8.31929e-05 > 1 > ZINC04321202-938 $$$$ ZINC04322851 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.7911 0.8795 2.8604 C 0 0 0 0 0 0 -3.7062 0.3269 3.9102 C 0 0 0 0 0 0 -5.0088 -0.1067 3.8372 C 0 0 0 0 0 0 -5.3968 -0.5837 5.1335 C 0 0 0 0 0 0 -6.5666 -1.1524 5.6907 C 0 0 0 0 0 0 -6.6233 -1.5180 7.0523 C 0 0 0 0 0 0 -5.5068 -1.3189 7.8880 C 0 0 0 0 0 0 -4.3296 -0.7544 7.3616 C 0 0 0 0 0 0 -4.2822 -0.3952 6.0021 C 0 0 0 0 0 0 -3.2856 0.1599 5.2209 N 0 0 0 0 0 0 -2.3729 0.4481 5.5345 H 0 0 0 0 0 0 -5.8744 -0.1248 2.6471 C 0 0 0 0 0 0 -6.1005 0.8683 1.7596 C 0 0 0 0 0 0 -5.6733 2.2610 1.8492 C 0 0 0 0 0 0 -5.2996 2.8232 2.8820 O 0 0 0 0 0 0 -5.7870 2.8822 0.6566 N 0 0 0 0 0 0 -6.5181 2.2615 -0.3042 C 0 0 0 0 0 0 -7.0418 2.8181 -1.7943 S 0 0 0 0 0 0 -6.9678 0.6817 0.2552 S 0 0 0 0 0 0 -5.1700 4.2065 0.4514 C 0 0 0 0 0 0 -3.7239 4.0271 -0.0157 C 0 0 0 0 0 0 -3.3101 2.8586 -0.2045 O 0 0 0 0 0 0 -3.1288 0.6197 1.8565 H 0 0 0 0 0 0 -2.7454 1.9683 2.9120 H 0 0 0 0 0 0 -1.7778 0.4962 2.9721 H 0 0 0 0 0 0 -7.4262 -1.2965 5.0550 H 0 0 0 0 0 0 -7.5293 -1.9469 7.4564 H 0 0 0 0 0 0 -5.5552 -1.5961 8.9315 H 0 0 0 0 0 0 -3.4706 -0.5959 7.9945 H 0 0 0 0 0 0 -6.2720 -1.0984 2.4063 H 0 0 0 0 0 0 -5.1552 4.7912 1.3713 H 0 0 0 0 0 0 -5.6961 4.8259 -0.2728 H 0 0 0 0 0 0 -3.0571 5.0683 -0.1781 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04322851 > -36.0623 > 0.000143562 > 1 > ZINC04322851-939 $$$$ ZINC04331546 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.7114 4.2021 0.1916 C 0 0 0 0 0 0 1.3949 3.5535 -0.2222 C 0 0 0 0 0 0 0.4900 4.2723 -0.6424 O 0 0 0 0 0 0 1.2783 2.0717 -0.0943 C 0 0 0 0 0 0 0.0641 1.4440 -0.4521 C 0 0 0 0 0 0 -0.0819 0.0473 -0.3428 C 0 0 0 0 0 0 0.9874 -0.7514 0.1144 C 0 0 0 0 0 0 2.1993 -0.1257 0.4887 C 0 0 0 0 0 0 2.3450 1.2722 0.3810 C 0 0 0 0 0 0 0.8078 -2.2383 0.2357 C 0 0 0 0 0 0 -0.2923 -2.7128 0.5105 O 0 0 0 0 0 0 1.9031 -2.9567 -0.0518 N 0 0 0 0 0 0 2.0730 -4.3565 -0.0092 C 0 0 0 0 0 0 3.2822 -4.8232 -0.3318 N 0 0 0 0 0 0 3.2912 -6.2165 -0.2422 C 0 0 0 0 0 0 4.3823 -7.0815 -0.5062 C 0 0 0 0 0 0 4.2470 -8.4777 -0.3733 C 0 0 0 0 0 0 3.0204 -9.0395 0.0264 C 0 0 0 0 0 0 1.9208 -8.2071 0.2959 C 0 0 0 0 0 0 2.0570 -6.8125 0.1626 C 0 0 0 0 0 0 0.8496 -5.5595 0.4372 S 0 0 0 0 0 0 2.8972 -10.3799 0.1524 F 0 0 0 0 0 0 5.5761 -6.5676 -0.8919 F 0 0 0 0 0 0 3.5306 3.8199 -0.4163 H 0 0 0 0 0 0 2.6556 5.2816 0.0532 H 0 0 0 0 0 0 2.9197 4.0012 1.2420 H 0 0 0 0 0 0 -0.7680 2.0357 -0.8098 H 0 0 0 0 0 0 -1.0221 -0.4146 -0.6131 H 0 0 0 0 0 0 3.0243 -0.7072 0.8751 H 0 0 0 0 0 0 3.2853 1.7144 0.6757 H 0 0 0 0 0 0 2.7126 -2.4291 -0.3315 H 0 0 0 0 0 0 5.0901 -9.1198 -0.5794 H 0 0 0 0 0 0 0.9795 -8.6395 0.6028 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 M END > ZINC04331546 > 5.25418 > 0.000137196 > 1 > ZINC04331546-940 $$$$ ZINC04337997 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.2693 1.0500 -0.0372 C 0 0 0 0 0 0 -0.6052 1.5175 1.1066 C 0 0 0 0 0 0 0.0867 1.8203 2.4185 C 0 0 0 0 0 0 1.3096 1.7072 2.5585 O 0 0 0 0 0 0 -0.7518 2.2239 3.4053 N 0 0 0 0 0 0 -2.1494 2.3677 3.2188 C 0 0 0 0 0 0 -2.7150 2.1043 2.0715 N 0 0 0 0 0 0 -1.8698 1.6453 0.9519 N 0 0 0 0 0 0 -3.0281 2.9539 4.7119 S 0 0 0 0 0 0 -4.7361 3.0187 4.0995 C 0 0 0 0 0 0 -5.6576 3.5400 5.1910 C 0 0 0 0 0 0 -6.3615 2.6236 6.0032 C 0 0 0 0 0 0 -7.2165 3.0857 7.0214 C 0 0 0 0 0 0 -7.3748 4.4673 7.2380 C 0 0 0 0 0 0 -6.6744 5.3861 6.4336 C 0 0 0 0 0 0 -5.8170 4.9294 5.4130 C 0 0 0 0 0 0 -4.9743 6.0958 4.4554 Cl 0 0 0 0 0 0 -6.2206 1.2907 5.8105 F 0 0 0 0 0 0 -0.1643 2.5039 4.6501 N 0 0 0 0 0 0 0.7879 0.1316 0.2381 H 0 0 0 0 0 0 1.0132 1.8101 -0.2759 H 0 0 0 0 0 0 -0.3279 0.8570 -0.9285 H 0 0 0 0 0 0 -4.7922 3.6536 3.2151 H 0 0 0 0 0 0 -5.0434 2.0210 3.7838 H 0 0 0 0 0 0 -7.7490 2.3739 7.6354 H 0 0 0 0 0 0 -8.0307 4.8214 8.0201 H 0 0 0 0 0 0 -6.7922 6.4476 6.5989 H 0 0 0 0 0 0 0.8258 2.2650 4.5792 H 0 0 0 0 0 0 -0.2365 3.5021 4.8343 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 8 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M END > ZINC04337997 > 38.8265 > 9.13393e-05 > 1 > ZINC04337997-941 $$$$ ZINC04361994 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 2.0365 4.8236 2.4694 C 0 0 0 0 0 0 2.5240 5.7502 3.4108 C 0 0 0 0 0 0 3.7396 6.4195 3.1765 C 0 0 0 0 0 0 4.4679 6.1616 2.0000 C 0 0 0 0 0 0 3.9808 5.2360 1.0567 C 0 0 0 0 0 0 2.7615 4.5664 1.2851 C 0 0 0 0 0 0 2.3147 3.6861 0.3713 N 0 0 0 0 0 0 1.1065 3.1343 0.1266 C 0 0 0 0 0 0 1.0521 1.7224 0.0805 C 0 0 0 0 0 0 -0.1628 1.0514 -0.1529 C 0 0 0 0 0 0 -1.3307 1.8058 -0.3474 C 0 0 0 0 0 0 -1.2965 3.2048 -0.3153 C 0 0 0 0 0 0 -0.0823 3.8986 -0.0825 C 0 0 0 0 0 0 -0.0730 5.3733 -0.0764 N 0 3 0 0 0 0 0.4985 5.9492 -0.9979 O 0 0 0 0 0 0 -0.6625 5.9440 0.8379 O 0 5 0 0 0 0 -2.4697 3.8150 -0.5287 N 0 0 0 0 0 0 -3.5578 2.5479 -0.7458 S 0 0 0 0 0 0 -2.5161 1.2361 -0.5751 N 0 0 0 0 0 0 4.3380 7.5523 4.3306 Cl 0 0 0 0 0 0 1.1026 4.3182 2.6667 H 0 0 0 0 0 0 1.9646 5.9491 4.3127 H 0 0 0 0 0 0 5.3989 6.6781 1.8206 H 0 0 0 0 0 0 4.5478 5.0574 0.1550 H 0 0 0 0 0 0 3.0483 3.3201 -0.2193 H 0 0 0 0 0 0 1.9467 1.1380 0.2410 H 0 0 0 0 0 0 -0.1937 -0.0285 -0.1789 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 19 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC04361994 > 35.7097 > 9.73691e-05 > 1 > ZINC04361994-942 $$$$ ZINC04364963 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -6.2494 3.3599 0.4596 C 0 0 0 0 0 0 -4.9439 3.9796 0.2514 N 0 0 0 0 0 0 -3.7573 3.3527 0.1083 C 0 0 0 0 0 0 -3.6914 1.9768 -0.1780 C 0 0 0 0 0 0 -2.4277 1.3697 -0.3139 C 0 0 0 0 0 0 -1.2657 2.1497 -0.1516 C 0 0 0 0 0 0 -1.4386 3.5168 0.1405 C 0 0 0 0 0 0 -2.6482 4.1070 0.2741 N 0 0 0 0 0 0 0.0770 1.5599 -0.2815 N 0 3 0 0 0 0 0.1572 0.3625 -0.5344 O 0 0 0 0 0 0 1.0489 2.2909 -0.1268 O 0 5 0 0 0 0 -4.9868 5.3768 0.1455 N 0 0 0 0 0 0 -5.5237 6.0202 -0.9027 C 0 0 0 0 0 0 -6.2493 5.4764 -1.7347 O 0 0 0 0 0 0 -5.1691 7.4764 -0.9984 C 0 0 0 0 0 0 -5.2302 8.2979 0.1530 C 0 0 0 0 0 0 -4.9209 9.6700 0.0689 C 0 0 0 0 0 0 -4.5528 10.2340 -1.1659 C 0 0 0 0 0 0 -4.4946 9.4268 -2.3161 C 0 0 0 0 0 0 -4.8024 8.0544 -2.2384 C 0 0 0 0 0 0 -4.7160 7.3043 -3.3632 F 0 0 0 0 0 0 -4.2555 11.5518 -1.2450 F 0 0 0 0 0 0 -6.1679 2.5178 1.1473 H 0 0 0 0 0 0 -6.9705 4.0629 0.8781 H 0 0 0 0 0 0 -6.6443 2.9921 -0.4883 H 0 0 0 0 0 0 -4.5855 1.3864 -0.3124 H 0 0 0 0 0 0 -2.3595 0.3159 -0.5416 H 0 0 0 0 0 0 -0.5888 4.1690 0.2782 H 0 0 0 0 0 0 -4.2584 5.8259 0.6814 H 0 0 0 0 0 0 -5.5290 7.8839 1.1053 H 0 0 0 0 0 0 -4.9702 10.2966 0.9479 H 0 0 0 0 0 0 -4.2106 9.8600 -3.2632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC04364963 > -38.6397 > 5.91255e-05 > 1 > ZINC04364963-943 $$$$ ZINC04364969 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -6.1900 3.3711 0.2459 C 0 0 0 0 0 0 -4.8733 3.9614 0.0186 N 0 0 0 0 0 0 -3.6918 3.3115 0.0150 C 0 0 0 0 0 0 -3.6213 1.9373 -0.2763 C 0 0 0 0 0 0 -2.3631 1.3041 -0.2669 C 0 0 0 0 0 0 -1.2127 2.0576 0.0411 C 0 0 0 0 0 0 -1.3914 3.4252 0.3274 C 0 0 0 0 0 0 -2.5964 4.0385 0.3247 N 0 0 0 0 0 0 0.1237 1.4404 0.0634 N 0 3 0 0 0 0 0.2096 0.2451 -0.1981 O 0 0 0 0 0 0 1.0848 2.1472 0.3454 O 0 5 0 0 0 0 -4.8741 5.3626 -0.0532 N 0 0 0 0 0 0 -5.4968 6.0644 -1.0142 C 0 0 0 0 0 0 -6.2977 5.5679 -1.8077 O 0 0 0 0 0 0 -5.1961 7.5349 -1.0418 C 0 0 0 0 0 0 -6.2554 8.4602 -0.8811 C 0 0 0 0 0 0 -6.0065 9.8453 -0.9191 C 0 0 0 0 0 0 -4.7004 10.3251 -1.1210 C 0 0 0 0 0 0 -3.6416 9.4144 -1.2881 C 0 0 0 0 0 0 -3.8796 8.0256 -1.2543 C 0 0 0 0 0 0 -2.5264 6.9757 -1.5017 Cl 0 0 0 0 0 0 -7.5232 8.0364 -0.6590 F 0 0 0 0 0 0 -6.1186 2.5217 0.9255 H 0 0 0 0 0 0 -6.8866 4.0875 0.6831 H 0 0 0 0 0 0 -6.6104 3.0210 -0.6975 H 0 0 0 0 0 0 -4.5067 1.3709 -0.5246 H 0 0 0 0 0 0 -2.2897 0.2513 -0.4972 H 0 0 0 0 0 0 -0.5514 4.0582 0.5730 H 0 0 0 0 0 0 -4.1126 5.7717 0.4709 H 0 0 0 0 0 0 -6.8261 10.5374 -0.7898 H 0 0 0 0 0 0 -4.5119 11.3886 -1.1515 H 0 0 0 0 0 0 -2.6383 9.7813 -1.4524 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC04364969 > -34.8818 > 9.14192e-05 > 1 > ZINC04364969-944 $$$$ ZINC04366251 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 10.6083 -2.4255 0.4509 C 0 0 0 0 0 0 9.7597 -1.7093 -0.4118 C 0 0 0 0 0 0 8.3614 -1.8327 -0.2964 C 0 0 0 0 0 0 7.7897 -2.6764 0.6907 C 0 0 0 0 0 0 8.6560 -3.3918 1.5562 C 0 0 0 0 0 0 10.0534 -3.2638 1.4343 C 0 0 0 0 0 0 8.1713 -4.1921 2.5354 F 0 0 0 0 0 0 6.2958 -2.8479 0.7970 C 0 0 0 0 0 0 5.8189 -3.9586 1.0298 O 0 0 0 0 0 0 5.5896 -1.7141 0.6464 N 0 0 0 0 0 0 4.2666 -1.5403 0.7241 C 0 0 0 0 0 0 3.4042 -2.3784 0.9911 O 0 0 0 0 0 0 4.0729 -0.2306 0.4484 O 0 0 0 0 0 0 2.7191 0.1513 0.4923 N 0 0 0 0 0 0 2.5179 1.3658 0.1758 C 0 0 0 0 0 0 3.6338 2.3666 -0.2090 C 0 0 0 0 0 0 3.2655 3.8745 -0.0625 C 0 0 0 0 0 0 1.8724 4.2672 -0.5990 C 0 0 0 0 0 0 0.9055 3.2055 -0.2344 C 0 0 0 0 0 0 1.1517 1.9216 0.1238 C 0 0 0 0 0 0 -0.1006 1.2990 0.3728 C 0 0 0 0 0 0 -1.0297 2.2781 0.1312 C 0 0 0 0 0 0 -0.4321 3.4518 -0.2500 O 0 0 0 0 0 0 7.5810 -1.1176 -1.1439 F 0 0 0 0 0 0 11.6809 -2.3320 0.3604 H 0 0 0 0 0 0 10.1790 -1.0628 -1.1694 H 0 0 0 0 0 0 10.6975 -3.8149 2.1046 H 0 0 0 0 0 0 6.1147 -0.8919 0.4072 H 0 0 0 0 0 0 3.9091 2.1651 -1.2445 H 0 0 0 0 0 0 4.5260 2.1796 0.3886 H 0 0 0 0 0 0 4.0351 4.5045 -0.5094 H 0 0 0 0 0 0 3.2790 4.1041 1.0043 H 0 0 0 0 0 0 1.9024 4.3661 -1.6845 H 0 0 0 0 0 0 1.5574 5.2314 -0.1985 H 0 0 0 0 0 0 -0.2909 0.2788 0.6746 H 0 0 0 0 0 0 -2.1093 2.3083 0.1731 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 M END > ZINC04366251 > 3.4139 > 0.000151423 > 1 > ZINC04366251-945 $$$$ ZINC04367141 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.8495 -5.3580 0.2860 C 0 0 0 0 0 0 -2.0422 -4.1564 0.2683 N 0 0 0 0 0 0 -2.4594 -2.8341 0.3139 C 0 0 0 0 0 0 -1.2651 -2.0874 0.2673 C 0 0 0 0 0 0 -0.2145 -3.0597 0.1995 C 0 0 0 0 0 0 -0.6891 -4.2832 0.1989 N 0 0 0 0 0 0 -1.4347 -0.6961 0.3012 C 0 0 0 0 0 0 -2.6800 -0.2023 0.3721 N 0 0 0 0 0 0 -3.7279 -1.0223 0.4097 C 0 0 0 0 0 0 -3.7198 -2.3499 0.3855 N 0 0 0 0 0 0 -5.2771 -0.2738 0.5038 Cl 0 0 0 0 0 0 -0.3905 0.1559 0.2553 N 0 0 0 0 0 0 -0.2493 1.4939 0.1844 C 0 0 0 0 0 0 0.7607 2.0323 -0.6390 C 0 0 0 0 0 0 0.9450 3.4267 -0.7211 C 0 0 0 0 0 0 0.1282 4.3093 0.0230 C 0 0 0 0 0 0 -0.8763 3.7632 0.8543 C 0 0 0 0 0 0 -1.0614 2.3694 0.9373 C 0 0 0 0 0 0 0.3227 5.7717 -0.0647 N 0 3 0 0 0 0 -0.4068 6.4950 0.6060 O 0 0 0 0 0 0 1.2076 6.1939 -0.8026 O 0 5 0 0 0 0 -2.6720 -5.9342 -0.6219 H 0 0 0 0 0 0 -2.5902 -5.9627 1.1550 H 0 0 0 0 0 0 -3.9073 -5.0980 0.3389 H 0 0 0 0 0 0 0.8536 -2.9035 0.1533 H 0 0 0 0 0 0 0.4689 -0.3295 0.0603 H 0 0 0 0 0 0 1.3989 1.3860 -1.2239 H 0 0 0 0 0 0 1.7197 3.8212 -1.3627 H 0 0 0 0 0 0 -1.5133 4.4151 1.4344 H 0 0 0 0 0 0 -1.8355 1.9800 1.5830 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 10 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 7 2 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC04367141 > -99.0027 > 6.98321e-05 > 1 > ZINC04367141-946 $$$$ ZINC04377526 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 5.2923 1.4352 -3.5831 C 0 0 0 0 0 0 3.8866 1.4127 -3.4116 C 0 0 0 0 0 0 3.0520 1.5116 -4.5452 C 0 0 0 0 0 0 3.6083 1.6431 -5.8323 C 0 0 0 0 0 0 5.0057 1.6718 -5.9947 C 0 0 0 0 0 0 5.8465 1.5663 -4.8713 C 0 0 0 0 0 0 7.5600 1.5937 -5.0786 Cl 0 0 0 0 0 0 2.5834 1.7676 -7.2152 Cl 0 0 0 0 0 0 3.2434 1.2751 -2.1546 N 0 0 0 0 0 0 3.7222 1.3687 -0.9044 C 0 0 0 0 0 0 4.9027 1.5605 -0.6056 O 0 0 0 0 0 0 2.6503 1.1796 0.1713 C 0 0 1 0 0 0 2.2392 0.1794 0.0143 H 0 0 0 0 0 0 3.0846 1.3089 1.6606 C 0 0 1 0 0 0 4.0804 0.9442 1.9145 H 0 0 0 0 0 0 2.8393 2.8028 1.9217 C 0 0 0 0 0 0 1.3549 2.7331 1.5267 C 0 0 1 0 0 0 0.7851 3.6514 1.6684 H 0 0 0 0 0 0 1.5395 2.2766 0.0537 C 0 0 2 0 0 0 1.8879 3.1337 -0.5249 H 0 0 0 0 0 0 0.3069 1.7455 -0.6885 C 0 0 0 0 0 0 0.5525 1.1661 -1.7742 O 0 0 0 0 0 0 0.9178 1.5656 2.3896 C 0 0 0 0 0 0 1.9530 0.7283 2.4857 C 0 0 0 0 0 0 5.9626 1.3489 -2.7417 H 0 0 0 0 0 0 1.9762 1.4894 -4.4241 H 0 0 0 0 0 0 5.4319 1.7720 -6.9811 H 0 0 0 0 0 0 2.2139 1.1724 -2.1632 H 0 0 0 0 0 0 2.9900 3.0839 2.9656 H 0 0 0 0 0 0 3.4382 3.4633 1.2915 H 0 0 0 0 0 0 -0.0829 1.4394 2.7763 H 0 0 0 0 0 0 1.9775 -0.2329 2.9757 H 0 0 0 0 0 0 -0.8265 1.9574 -0.2109 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 23 24 2 0 0 0 23 31 1 0 0 0 24 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC04377526 > 12_S_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_S_21_12_17_20 > 29.8858 > 9.13901e-05 > 1 > 12_S_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_S_21_12_17_20 > 12_S_10_19_14_13 > 14_S_12_24_16_15 > 17_R_19_23_16_18 > 19_S_21_12_17_20 > ZINC04377526-947 $$$$ ZINC04392052 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.5333 2.8736 -1.0128 C 0 0 0 0 0 0 -2.6138 3.7732 -0.9234 C 0 0 0 0 0 0 -3.6334 3.5842 0.0374 C 0 0 0 0 0 0 -3.5477 2.4712 0.9044 C 0 0 0 0 0 0 -2.4683 1.5700 0.8177 C 0 0 0 0 0 0 -1.4448 1.7702 -0.1389 C 0 0 0 0 0 0 -0.3330 0.9011 -0.2998 N 0 0 0 0 0 0 0.1646 -0.0259 0.5379 C 0 0 0 0 0 0 -0.2871 -0.2827 1.6525 O 0 0 0 0 0 0 1.3944 -0.7804 0.0264 C 0 0 0 0 0 0 2.7754 0.3657 -0.2535 S 0 0 0 0 0 0 4.1086 -0.8343 -0.4905 C 0 0 0 0 0 0 3.9881 -1.9205 -1.9331 S 0 0 0 0 0 0 2.4675 -2.8083 -1.5140 C 0 0 0 0 0 0 0.9524 -1.8275 -1.3892 S 0 0 0 0 0 0 -4.7665 4.5284 0.1307 N 0 3 0 0 0 0 -5.6284 4.3180 0.9781 O 0 0 0 0 0 0 -4.7928 5.4787 -0.6452 O 0 5 0 0 0 0 -0.7694 3.0460 -1.7575 H 0 0 0 0 0 0 -2.6592 4.6153 -1.5990 H 0 0 0 0 0 0 -4.3172 2.3017 1.6439 H 0 0 0 0 0 0 -2.4539 0.7281 1.4938 H 0 0 0 0 0 0 0.2077 1.0117 -1.1449 H 0 0 0 0 0 0 1.6987 -1.4504 0.8318 H 0 0 0 0 0 0 4.1969 -1.4474 0.4069 H 0 0 0 0 0 0 5.0423 -0.2778 -0.5750 H 0 0 0 0 0 0 2.6191 -3.3462 -0.5777 H 0 0 0 0 0 0 2.3072 -3.5664 -2.2809 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC04392052 > -2.26366 > 0.000100029 > 1 > ZINC04392052-948 $$$$ ZINC04394895 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.9608 -6.7155 1.4916 C 0 0 0 0 0 0 -0.6479 -5.3355 1.4039 O 0 0 0 0 0 0 -1.6085 -4.4647 1.0547 C 0 0 0 0 0 0 -2.7669 -4.7947 0.8009 O 0 0 0 0 0 0 -1.1338 -3.0583 1.0047 C 0 0 0 0 0 0 -2.0239 -2.0251 0.6459 C 0 0 0 0 0 0 -1.5862 -0.6804 0.5979 C 0 0 0 0 0 0 -0.2207 -0.4296 0.9178 C 0 0 0 0 0 0 0.6308 -1.4202 1.2630 N 0 0 0 0 0 0 0.1912 -2.6938 1.3063 C 0 0 0 0 0 0 0.3095 0.8138 0.8996 N 0 0 0 0 0 0 1.4736 1.3812 1.2715 C 0 0 0 0 0 0 2.7209 0.7942 0.9621 C 0 0 0 0 0 0 3.9197 1.4249 1.3473 C 0 0 0 0 0 0 3.8802 2.6504 2.0376 C 0 0 0 0 0 0 2.6413 3.2461 2.3398 C 0 0 0 0 0 0 1.4419 2.6154 1.9550 C 0 0 0 0 0 0 5.3473 3.4239 2.5093 Cl 0 0 0 0 0 0 -2.5581 0.3748 0.2216 N 0 3 0 0 0 0 -3.6213 0.0256 -0.2800 O 0 0 0 0 0 0 -2.2732 1.5512 0.4317 O 0 5 0 0 0 0 -1.3064 -7.0975 0.5301 H 0 0 0 0 0 0 -0.0758 -7.2800 1.7846 H 0 0 0 0 0 0 -1.7392 -6.8909 2.2355 H 0 0 0 0 0 0 -3.0512 -2.2656 0.4113 H 0 0 0 0 0 0 0.9331 -3.4256 1.5908 H 0 0 0 0 0 0 -0.4229 1.5027 0.7605 H 0 0 0 0 0 0 2.7651 -0.1445 0.4293 H 0 0 0 0 0 0 4.8695 0.9681 1.1126 H 0 0 0 0 0 0 2.6128 4.1877 2.8677 H 0 0 0 0 0 0 0.5003 3.0867 2.1970 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC04394895 > -18.3614 > 0.000120351 > 1 > ZINC04394895-949 $$$$ ZINC04409062 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -8.7107 3.5480 0.5057 C 0 0 0 0 0 0 -7.3205 4.1512 0.5814 C 0 0 0 0 0 0 -6.2255 3.4617 0.0190 C 0 0 0 0 0 0 -4.9256 4.0118 0.0813 C 0 0 0 0 0 0 -4.7193 5.2555 0.7079 C 0 0 0 0 0 0 -5.8119 5.9443 1.2701 C 0 0 0 0 0 0 -7.1077 5.3979 1.2088 C 0 0 0 0 0 0 -8.1477 6.0853 1.7608 O 0 0 0 0 0 0 -3.4708 5.8159 0.7880 O 0 0 0 0 0 0 -2.3899 5.1958 0.1981 C 0 0 0 0 0 0 -2.4493 3.9790 -0.4007 C 0 0 0 0 0 0 -3.7631 3.3057 -0.5037 C 0 0 0 0 0 0 -3.8982 2.2022 -1.0377 O 0 0 0 0 0 0 -1.2520 3.3845 -1.0241 C 0 0 0 0 0 0 -0.7405 2.1510 -0.5708 C 0 0 0 0 0 0 0.4109 1.6299 -1.1844 C 0 0 0 0 0 0 1.0117 2.3630 -2.2207 C 0 0 0 0 0 0 0.4340 3.5849 -2.6026 C 0 0 0 0 0 0 -0.6717 4.0877 -2.0200 N 0 0 0 0 0 0 -1.1103 5.9923 0.4193 C 0 0 0 0 0 0 -0.7612 6.6507 -0.6844 F 0 0 0 0 0 0 -1.2861 6.8989 1.3818 F 0 0 0 0 0 0 -0.1015 5.2073 0.8004 F 0 0 0 0 0 0 -9.1115 3.3888 1.5071 H 0 0 0 0 0 0 -9.3831 4.2097 -0.0411 H 0 0 0 0 0 0 -8.6987 2.5855 -0.0068 H 0 0 0 0 0 0 -6.3787 2.5067 -0.4647 H 0 0 0 0 0 0 -5.6545 6.8987 1.7514 H 0 0 0 0 0 0 -8.9766 5.6446 1.6623 H 0 0 0 0 0 0 -1.2262 1.6065 0.2261 H 0 0 0 0 0 0 0.8259 0.6850 -0.8652 H 0 0 0 0 0 0 1.8986 1.9980 -2.7171 H 0 0 0 0 0 0 0.8702 4.1744 -3.3955 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 M END > ZINC04409062 > -38.0878 > 6.25663e-05 > 1 > ZINC04409062-950 $$$$ ZINC04411847 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 3.6806 2.1746 0.1254 C 0 0 0 0 0 0 3.7122 3.5703 0.0991 C 0 0 0 0 0 0 2.5249 4.3114 0.0365 C 0 0 0 0 0 0 1.2538 3.6579 -0.0050 C 0 0 0 0 0 0 -0.0261 4.2923 -0.0678 C 0 0 0 0 0 0 -1.2035 3.5337 -0.1061 C 0 0 0 0 0 0 -1.1533 2.1383 -0.0864 C 0 0 0 0 0 0 0.0728 1.4481 -0.0252 C 0 0 0 0 0 0 1.2635 2.2195 0.0187 C 0 0 0 0 0 0 2.4643 1.4653 0.0876 C 0 0 0 0 0 0 2.4692 -0.0453 0.1299 C 0 0 0 0 0 0 3.5520 -0.6232 0.2595 O 0 0 0 0 0 0 1.2835 -0.7000 0.0459 N 0 0 0 0 0 0 0.0905 -0.0617 -0.0179 C 0 0 0 0 0 0 -0.9848 -0.6673 -0.0643 O 0 0 0 0 0 0 1.2830 -2.1791 -0.0336 C 0 0 0 0 0 0 0.9843 -2.6745 -1.4618 C 0 0 0 0 0 0 1.8295 -2.0147 -2.3834 O 0 0 0 0 0 0 -0.2763 6.0032 -0.1018 Cl 0 0 0 0 0 0 2.7513 6.0258 0.0150 Cl 0 0 0 0 0 0 4.6170 1.6352 0.1759 H 0 0 0 0 0 0 4.6627 4.0838 0.1289 H 0 0 0 0 0 0 -2.1605 4.0335 -0.1539 H 0 0 0 0 0 0 -2.0822 1.5852 -0.1219 H 0 0 0 0 0 0 2.2277 -2.6141 0.2967 H 0 0 0 0 0 0 0.5450 -2.5903 0.6578 H 0 0 0 0 0 0 1.1458 -3.7519 -1.5240 H 0 0 0 0 0 0 -0.0568 -2.4971 -1.7364 H 0 0 0 0 0 0 1.7222 -2.4101 -3.2370 H 0 0 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 M END > ZINC04411847 > 21.9448 > 0.000154071 > 1 > ZINC04411847-951 $$$$ ZINC04442514 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.5031 7.6829 2.5392 C 0 0 0 0 0 0 -0.7465 7.6063 1.2149 C 0 0 0 0 0 0 -0.4197 6.3381 0.6688 C 0 0 0 0 0 0 0.2807 6.2620 -0.5569 C 0 0 0 0 0 0 0.6558 7.4329 -1.2388 C 0 0 0 0 0 0 0.3328 8.6898 -0.6992 C 0 0 0 0 0 0 -0.3641 8.7835 0.5202 C 0 0 0 0 0 0 -0.7275 10.3626 1.1240 Cl 0 0 0 0 0 0 -0.7840 5.2197 1.3307 N 0 0 0 0 0 0 -0.5473 3.9666 0.9422 N 0 0 0 0 0 0 -0.9588 2.9862 1.6839 C 0 0 0 0 0 0 -0.7678 1.6048 1.3781 C 0 0 0 0 0 0 -1.2829 0.8705 2.2961 N 0 0 0 0 0 0 -1.8473 1.6719 3.2685 N 0 0 0 0 0 0 -1.6869 2.9869 2.9598 C 0 0 0 0 0 0 -2.0422 4.0093 3.5610 O 0 0 0 0 0 0 -2.4690 1.1192 4.3695 C 0 0 0 0 0 0 -3.2181 1.8410 5.6672 S 0 0 0 0 0 0 -2.4455 -0.2290 4.3566 N 0 0 0 0 0 0 -0.0597 1.1115 0.1476 C 0 0 0 0 0 0 -0.9304 7.1941 3.3280 H 0 0 0 0 0 0 -1.7042 8.6996 2.8703 H 0 0 0 0 0 0 -2.4645 7.1757 2.4525 H 0 0 0 0 0 0 0.5366 5.3044 -0.9853 H 0 0 0 0 0 0 1.1906 7.3661 -2.1746 H 0 0 0 0 0 0 0.6201 9.5908 -1.2214 H 0 0 0 0 0 0 -1.2866 5.3675 2.2084 H 0 0 0 0 0 0 -2.0000 -0.7027 3.5860 H 0 0 0 0 0 0 -2.8782 -0.7183 5.1253 H 0 0 0 0 0 0 -0.0302 0.0222 0.1188 H 0 0 0 0 0 0 0.9670 1.4779 0.1200 H 0 0 0 0 0 0 -0.5648 1.4595 -0.7541 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 M END > ZINC04442514 > 48.1376 > 0.000134234 > 1 > ZINC04442514-952 $$$$ ZINC04443368 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -4.7203 3.0105 0.4534 C 0 0 0 0 0 0 -4.0923 1.7132 0.3049 N 0 0 0 0 0 0 -2.7411 1.5023 0.0541 C 0 0 0 0 0 0 -2.5058 0.1555 -0.0333 C 0 0 0 0 0 0 -3.7506 -0.5175 0.1830 C 0 0 0 0 0 0 -4.7415 0.4871 0.3915 C 0 0 0 0 0 0 -6.0883 0.1553 0.6319 C 0 0 0 0 0 0 -6.4768 -1.1969 0.6701 C 0 0 0 0 0 0 -5.5166 -2.2067 0.4675 C 0 0 0 0 0 0 -4.1688 -1.8686 0.2263 C 0 0 0 0 0 0 -1.2221 -0.5302 -0.2770 C 0 0 0 0 0 0 -0.1988 -0.2509 -1.1316 C 0 0 0 0 0 0 1.0681 -1.0398 -1.1023 C 0 0 0 0 0 0 2.0601 -0.8340 -1.8498 N 0 0 0 0 0 0 1.9184 0.2587 -2.7773 C 0 0 0 0 0 0 0.9045 1.0164 -2.9411 N 0 0 0 0 0 0 -0.2462 0.8097 -2.1692 C 0 0 0 0 0 0 -1.2424 1.4921 -2.3997 O 0 0 0 0 0 0 3.3114 0.5935 -3.8116 S 0 0 0 0 0 0 1.1130 -2.0459 -0.1710 O 0 0 0 0 0 0 -5.5093 3.1226 -0.2910 H 0 0 0 0 0 0 -5.1552 3.0952 1.4497 H 0 0 0 0 0 0 -3.9893 3.8076 0.3160 H 0 0 0 0 0 0 -2.0546 2.3311 -0.0442 H 0 0 0 0 0 0 -6.8163 0.9365 0.7858 H 0 0 0 0 0 0 -7.5093 -1.4603 0.8539 H 0 0 0 0 0 0 -5.8149 -3.2457 0.4955 H 0 0 0 0 0 0 -3.4394 -2.6483 0.0683 H 0 0 0 0 0 0 -1.0828 -1.3414 0.4219 H 0 0 0 0 0 0 2.7493 1.6151 -4.4613 H 0 0 0 0 0 0 1.9703 -2.4226 -0.2962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC04443368 > -3.1242 > 0.000108597 > 1 > ZINC04443368-953 $$$$ ZINC04443623 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 6.1785 -2.6253 -0.6240 C 0 0 0 0 0 0 5.6613 -1.4865 -1.2694 C 0 0 0 0 0 0 4.3183 -1.1122 -1.0747 C 0 0 0 0 0 0 3.4801 -1.8677 -0.2224 C 0 0 0 0 0 0 4.0016 -3.0194 0.4116 C 0 0 0 0 0 0 5.3459 -3.3914 0.2135 C 0 0 0 0 0 0 3.0145 -3.9848 1.4511 Cl 0 0 0 0 0 0 2.0719 -1.4878 -0.0302 C 0 0 0 0 0 0 1.5992 -0.3114 0.4354 C 0 0 0 0 0 0 0.1744 -0.0024 0.5005 C 0 0 0 0 0 0 -0.7387 -0.7433 0.1457 O 0 0 0 0 0 0 0.0147 1.2745 1.0301 N 0 0 0 0 0 0 1.2077 1.6772 1.2666 C 0 0 0 0 0 0 1.6009 2.8923 1.8191 N 0 0 0 0 0 0 0.9244 3.5939 2.0748 H 0 0 0 0 0 0 2.9629 3.0862 2.0365 C 0 0 0 0 0 0 3.6287 4.1244 2.5524 C 0 0 0 0 0 0 5.1306 3.9075 2.6108 C 0 0 0 0 0 0 5.3355 2.4905 2.0224 C 0 0 0 0 0 0 3.9377 2.0792 1.7006 C 0 0 0 0 0 0 3.5641 0.9536 1.1772 N 0 0 0 0 0 0 2.2289 0.7915 0.9465 N 0 0 0 0 0 0 3.8362 -0.0236 -1.7217 F 0 0 0 0 0 0 7.2083 -2.9145 -0.7763 H 0 0 0 0 0 0 6.2891 -0.8984 -1.9227 H 0 0 0 0 0 0 5.7360 -4.2701 0.7069 H 0 0 0 0 0 0 1.3500 -2.2168 -0.3722 H 0 0 0 0 0 0 3.1782 5.0421 2.9043 H 0 0 0 0 0 0 5.4814 3.9715 3.6416 H 0 0 0 0 0 0 5.6445 4.6679 2.0214 H 0 0 0 0 0 0 5.7852 1.8100 2.7457 H 0 0 0 0 0 0 5.9527 2.5078 1.1237 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 22 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 22 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 M END > ZINC04443623 > 39.1159 > 0.000122017 > 1 > ZINC04443623-954 $$$$ ZINC04443631 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -4.0230 7.8026 0.8425 C 0 0 0 0 0 0 -3.9266 6.4009 0.7794 C 0 0 0 0 0 0 -4.9664 5.6231 0.2192 C 0 0 0 0 0 0 -6.1107 6.2848 -0.3015 C 0 0 0 0 0 0 -6.2051 7.6952 -0.2348 C 0 0 0 0 0 0 -5.1646 8.4484 0.3385 C 0 0 0 0 0 0 -7.5871 8.5271 -0.8561 Cl 0 0 0 0 0 0 -7.3932 5.3927 -1.0503 Cl 0 0 0 0 0 0 -4.8085 4.1706 0.1851 C 0 0 0 0 0 0 -5.6649 3.1134 0.3288 C 0 0 0 0 0 0 -4.8823 1.9323 0.1999 C 0 0 0 0 0 0 -3.5947 2.3419 -0.0059 C 0 0 0 0 0 0 -3.5428 3.7015 -0.0080 O 0 0 0 0 0 0 -2.3752 1.6103 -0.1802 C 0 0 0 0 0 0 -1.0789 1.9366 0.0140 C 0 0 0 0 0 0 -0.5174 3.1502 0.5754 C 0 0 0 0 0 0 -1.0557 4.1510 1.0385 O 0 0 0 0 0 0 0.7975 2.9385 0.5318 N 0 0 0 0 0 0 1.1291 1.7475 0.0343 C 0 0 0 0 0 0 2.2615 1.3054 -0.1087 O 0 0 0 0 0 0 -0.0034 1.1230 -0.2736 N 0 0 0 0 0 0 -3.2202 8.3807 1.2775 H 0 0 0 0 0 0 -3.0401 5.9202 1.1729 H 0 0 0 0 0 0 -5.2430 9.5241 0.3846 H 0 0 0 0 0 0 -6.7269 3.1852 0.5089 H 0 0 0 0 0 0 -5.2223 0.9088 0.2597 H 0 0 0 0 0 0 -2.5446 0.6311 -0.6023 H 0 0 0 0 0 0 1.4744 3.6068 0.8572 H 0 0 0 0 0 0 -0.0720 0.2017 -0.6744 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 29 1 0 0 0 M END > ZINC04443631 > -10.366 > 0.000109769 > 1 > ZINC04443631-955 $$$$ ZINC04443709 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -4.2692 1.0988 1.2554 C 0 0 0 0 0 0 -2.9113 0.7765 1.0691 C 0 0 0 0 0 0 -2.5345 -0.2809 0.2110 C 0 0 0 0 0 0 -3.5420 -1.0266 -0.4456 C 0 0 0 0 0 0 -4.8998 -0.7028 -0.2571 C 0 0 0 0 0 0 -5.2640 0.3599 0.5898 C 0 0 0 0 0 0 -6.9270 0.7572 0.8134 Cl 0 0 0 0 0 0 -3.1343 -2.3339 -1.4997 Cl 0 0 0 0 0 0 -1.1150 -0.6217 0.0234 C 0 0 0 0 0 0 -0.0960 0.2040 -0.3044 C 0 0 0 0 0 0 1.2911 -0.2469 -0.3655 C 0 0 0 0 0 0 1.6908 -1.3790 -0.1084 O 0 0 0 0 0 0 2.0951 0.8205 -0.7522 N 0 0 0 0 0 0 1.2811 1.7954 -0.9172 C 0 0 0 0 0 0 1.5787 3.0894 -1.3332 N 0 0 0 0 0 0 2.5249 3.3675 -1.5414 H 0 0 0 0 0 0 0.5114 3.9658 -1.5134 C 0 0 0 0 0 0 0.4823 5.2395 -1.9183 C 0 0 0 0 0 0 -0.9196 5.8201 -1.9789 C 0 0 0 0 0 0 -1.8353 4.6565 -1.5279 C 0 0 0 0 0 0 -0.8505 3.5667 -1.2646 C 0 0 0 0 0 0 -1.1167 2.3654 -0.8557 N 0 0 0 0 0 0 -0.0584 1.5253 -0.6649 N 0 0 0 0 0 0 -4.5494 1.9105 1.9110 H 0 0 0 0 0 0 -2.1549 1.3455 1.5900 H 0 0 0 0 0 0 -5.6636 -1.2720 -0.7656 H 0 0 0 0 0 0 -0.8630 -1.6494 0.2501 H 0 0 0 0 0 0 1.3479 5.8295 -2.1862 H 0 0 0 0 0 0 -1.0011 6.6801 -1.3129 H 0 0 0 0 0 0 -1.1501 6.1449 -2.9944 H 0 0 0 0 0 0 -2.3944 4.9040 -0.6253 H 0 0 0 0 0 0 -2.5386 4.3657 -2.3087 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 23 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 14 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 M END > ZINC04443709 > 37.0451 > 0.000104999 > 1 > ZINC04443709-956 $$$$ ZINC04453149 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.0680 3.5612 -0.6388 C 0 0 0 0 0 0 1.1036 2.1136 -0.3622 N 0 0 0 0 0 0 2.3447 1.4305 -0.4741 C 0 0 0 0 0 0 2.4613 0.1202 -0.1275 C 0 0 0 0 0 0 1.2619 -0.6479 0.3061 C 0 0 0 0 0 0 1.2980 -2.0123 0.6949 C 0 0 0 0 0 0 0.1301 -2.6863 1.0963 C 0 0 0 0 0 0 -1.0995 -2.0079 1.1224 C 0 0 0 0 0 0 -1.1519 -0.6532 0.7490 C 0 0 0 0 0 0 0.0192 0.0306 0.3450 C 0 0 0 0 0 0 -0.0567 1.4868 -0.0285 C 0 0 0 0 0 0 -1.1519 2.0637 0.0033 O 0 0 0 0 0 0 3.8078 -0.6973 -0.2490 C 0 0 0 0 0 0 4.7331 -0.3417 0.5139 O 0 0 0 0 0 0 3.5225 2.1817 -0.9705 C 0 0 0 0 0 0 4.4721 2.6506 -0.0383 C 0 0 0 0 0 0 5.5936 3.3815 -0.4738 C 0 0 0 0 0 0 5.7637 3.6546 -1.8433 C 0 0 0 0 0 0 4.8158 3.1957 -2.7767 C 0 0 0 0 0 0 3.6933 2.4601 -2.3486 C 0 0 0 0 0 0 2.5415 1.9360 -3.5287 Cl 0 0 0 0 0 0 6.8357 4.3688 -2.2634 F 0 0 0 0 0 0 0.1822 4.0611 -0.2455 H 0 0 0 0 0 0 1.9163 4.0725 -0.1852 H 0 0 0 0 0 0 1.0900 3.7368 -1.7137 H 0 0 0 0 0 0 2.2241 -2.5692 0.6817 H 0 0 0 0 0 0 0.1863 -3.7266 1.3791 H 0 0 0 0 0 0 -1.9977 -2.5229 1.4281 H 0 0 0 0 0 0 -2.0985 -0.1332 0.7751 H 0 0 0 0 0 0 4.3543 2.4056 1.0076 H 0 0 0 0 0 0 6.3294 3.7166 0.2410 H 0 0 0 0 0 0 4.9511 3.4058 -3.8258 H 0 0 0 0 0 0 3.8228 -1.6309 -1.0800 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 11 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 15 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 M CHG 1 33 -1 M END > ZINC04453149 > 40.316 > 0.000130645 > 1 > ZINC04453149-957 $$$$ ZINC04464878 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -7.5610 -2.8572 -0.0300 C 0 0 0 0 0 0 -6.2798 -2.0504 -0.0115 C 0 0 0 0 0 0 -5.7234 -1.6306 1.2134 C 0 0 0 0 0 0 -4.5249 -0.8912 1.2295 C 0 0 0 0 0 0 -3.8709 -0.5589 0.0216 C 0 0 0 0 0 0 -4.4346 -0.9831 -1.2025 C 0 0 0 0 0 0 -5.6324 -1.7232 -1.2197 C 0 0 0 0 0 0 -2.5647 0.2384 0.0368 C 0 0 0 0 0 0 -1.2924 -0.6569 0.0661 C 0 0 0 0 0 0 0.0685 0.0658 0.0604 C 0 0 0 0 0 0 0.1618 1.4815 0.0882 C 0 0 0 0 0 0 1.4115 2.1278 0.0740 C 0 0 0 0 0 0 2.5918 1.3690 0.0293 C 0 0 0 0 0 0 2.5130 -0.0340 0.0014 C 0 0 0 0 0 0 1.2680 -0.7006 0.0191 C 0 0 0 0 0 0 1.2812 -2.1738 -0.0078 C 0 0 0 0 0 0 1.4723 -2.8607 -1.1401 N 0 0 0 0 0 0 1.3483 -4.1594 0.6321 N 0 0 0 0 0 0 1.2196 -2.9110 1.1073 N 0 0 0 0 0 0 -1.3596 -1.4583 -0.9978 F 0 0 0 0 0 0 -1.3736 -1.4059 1.1675 F 0 0 0 0 0 0 -2.5803 1.0392 1.1075 F 0 0 0 0 0 0 -2.5429 1.0233 -1.0451 F 0 0 0 0 0 0 -8.4219 -2.1945 -0.1170 H 0 0 0 0 0 0 -7.5699 -3.5488 -0.8730 H 0 0 0 0 0 0 -7.6651 -3.4423 0.8840 H 0 0 0 0 0 0 -6.2054 -1.8829 2.1466 H 0 0 0 0 0 0 -4.1019 -0.5905 2.1770 H 0 0 0 0 0 0 -3.9392 -0.7545 -2.1354 H 0 0 0 0 0 0 -6.0427 -2.0480 -2.1648 H 0 0 0 0 0 0 -0.7173 2.1043 0.1160 H 0 0 0 0 0 0 1.4638 3.2066 0.0931 H 0 0 0 0 0 0 3.5559 1.8553 0.0135 H 0 0 0 0 0 0 3.4159 -0.6281 -0.0374 H 0 0 0 0 0 0 1.5042 -4.1289 -0.7031 N 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 21 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 16 19 1 0 0 0 16 17 2 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC04464878 > 41.1421 > 0.000120008 > 1 > ZINC04464878-958 $$$$ ZINC04465338 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 0.9966 -2.7718 -0.9583 C 0 0 0 0 0 0 1.9398 -1.7608 -0.6661 C 0 0 0 0 0 0 1.4672 -0.4424 -0.5551 C 0 0 0 0 0 0 0.1237 -0.1200 -0.7230 C 0 0 0 0 0 0 -0.8236 -1.1180 -1.0139 C 0 0 0 0 0 0 -0.3732 -2.4547 -1.1308 C 0 0 0 0 0 0 -1.2553 -3.4561 -1.4119 O 0 0 0 0 0 0 -0.1072 1.2216 -0.5711 O 0 0 0 0 0 0 1.1033 1.8096 -0.2916 C 0 0 0 0 0 0 1.3081 3.1269 -0.0909 C 0 0 0 0 0 0 0.3066 4.2140 -0.0698 C 0 0 0 0 0 0 -1.0799 3.9656 0.0722 C 0 0 0 0 0 0 -2.0088 5.0234 0.0627 C 0 0 0 0 0 0 -1.5672 6.3486 -0.0899 C 0 0 0 0 0 0 -0.1921 6.6078 -0.2319 C 0 0 0 0 0 0 0.7441 5.5504 -0.2381 C 0 0 0 0 0 0 2.0879 5.8152 -0.3884 O 0 0 0 0 0 0 2.4194 7.0986 -0.8281 C 0 0 0 0 0 0 1.7186 8.0901 -0.1470 O 0 0 0 0 0 0 0.3239 8.0195 -0.3994 C 0 0 0 0 0 0 -3.6918 4.6931 0.2415 Cl 0 0 0 0 0 0 2.1719 0.7988 -0.2679 C 0 0 0 0 0 0 3.3739 0.9605 -0.0583 O 0 0 0 0 0 0 1.3233 -3.7979 -1.0511 H 0 0 0 0 0 0 2.9876 -1.9884 -0.5318 H 0 0 0 0 0 0 -1.8633 -0.8559 -1.1421 H 0 0 0 0 0 0 -2.1500 -3.1691 -1.5099 H 0 0 0 0 0 0 2.3247 3.4343 0.1158 H 0 0 0 0 0 0 -1.4577 2.9652 0.2082 H 0 0 0 0 0 0 -2.2808 7.1592 -0.0926 H 0 0 0 0 0 0 3.4838 7.2496 -0.6447 H 0 0 0 0 0 0 2.2507 7.1764 -1.9043 H 0 0 0 0 0 0 -0.1956 8.6917 0.2840 H 0 0 0 0 0 0 0.1131 8.3595 -1.4143 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 22 23 2 0 0 0 M END > ZINC04465338 > 24.5714 > 6.00568e-05 > 1 > ZINC04465338-959 $$$$ ZINC04466256 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.8578 -4.8955 1.7158 C 0 0 0 0 0 0 -3.2710 -3.1971 1.4717 S 0 0 0 0 0 0 -1.6110 -3.4837 0.7434 C 0 0 0 0 0 0 -1.1131 -4.6650 0.5890 N 0 0 0 0 0 0 0.5378 -4.5099 0.0811 S 0 0 0 0 0 0 0.5057 -2.7173 0.1802 C 0 0 0 0 0 0 1.5203 -1.9205 0.0661 N 0 0 0 0 0 0 1.3168 -0.5492 0.1825 C 0 0 0 0 0 0 2.2901 0.2031 0.2283 O 0 0 0 0 0 0 -0.0790 -0.0489 0.2076 C 0 0 0 0 0 0 -0.2452 1.3051 0.2169 C 0 0 0 0 0 0 -1.4623 2.1184 0.3721 C 0 0 0 0 0 0 -1.8074 3.0464 -0.6321 C 0 0 0 0 0 0 -2.9535 3.8538 -0.4915 C 0 0 0 0 0 0 -3.7547 3.7469 0.6603 C 0 0 0 0 0 0 -3.4069 2.8351 1.6738 C 0 0 0 0 0 0 -2.2602 2.0289 1.5345 C 0 0 0 0 0 0 -4.8547 4.5230 0.7947 F 0 0 0 0 0 0 -1.1947 -1.0042 0.2503 C 0 0 0 0 0 0 -2.4242 -0.6441 0.0838 N 0 0 0 0 0 0 -0.8180 -2.3601 0.4128 N 0 0 0 0 0 0 -3.1947 -5.4356 2.3918 H 0 0 0 0 0 0 -4.8596 -4.8893 2.1442 H 0 0 0 0 0 0 -3.8914 -5.4265 0.7642 H 0 0 0 0 0 0 0.6386 1.9277 0.1845 H 0 0 0 0 0 0 -1.1966 3.1409 -1.5189 H 0 0 0 0 0 0 -3.2210 4.5596 -1.2640 H 0 0 0 0 0 0 -4.0217 2.7592 2.5587 H 0 0 0 0 0 0 -1.9998 1.3365 2.3230 H 0 0 0 0 0 0 -2.4819 0.3629 -0.0275 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 21 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 21 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 30 1 0 0 0 M END > ZINC04466256 > 62.464 > 9.74317e-05 > 1 > ZINC04466256-960 $$$$ ZINC04467357 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.8667 1.7865 -1.0220 C 0 0 0 0 0 0 0.7127 3.1858 -0.9947 C 0 0 0 0 0 0 -0.3887 3.7666 -0.3310 C 0 0 0 0 0 0 -1.3281 2.9359 0.3156 C 0 0 0 0 0 0 -1.1844 1.5316 0.2880 C 0 0 0 0 0 0 -0.0794 0.9626 -0.3816 C 0 0 0 0 0 0 -2.1973 0.6386 0.9919 C 0 0 0 0 0 0 -1.7881 0.4087 2.2388 F 0 0 0 0 0 0 -3.3977 1.2180 1.0348 F 0 0 0 0 0 0 -2.3180 -0.5295 0.3594 F 0 0 0 0 0 0 -0.5478 5.2758 -0.2787 C 0 0 0 0 0 0 0.0493 5.9132 -1.3998 O 0 0 0 0 0 0 0.0070 7.2892 -1.4655 C 0 0 0 0 0 0 -0.6043 8.1186 -0.4944 C 0 0 0 0 0 0 -0.5937 9.5193 -0.6467 C 0 0 0 0 0 0 0.0195 10.1384 -1.7602 C 0 0 0 0 0 0 0.6240 9.2974 -2.7226 C 0 0 0 0 0 0 0.6182 7.8960 -2.5787 C 0 0 0 0 0 0 0.0278 11.6153 -1.9114 C 0 0 0 0 0 0 -0.2993 13.6508 -1.5355 N 0 0 0 0 0 0 0.3793 13.5297 -2.6877 N 0 0 0 0 0 0 0.6029 12.2339 -2.9529 N 0 0 0 0 0 0 1.7115 1.3477 -1.5332 H 0 0 0 0 0 0 1.4416 3.8170 -1.4848 H 0 0 0 0 0 0 -2.1661 3.3750 0.8368 H 0 0 0 0 0 0 0.0413 -0.1106 -0.3993 H 0 0 0 0 0 0 -1.6114 5.5181 -0.2423 H 0 0 0 0 0 0 -0.0869 5.6296 0.6448 H 0 0 0 0 0 0 -1.0898 7.7149 0.3793 H 0 0 0 0 0 0 -1.0629 10.1407 0.1018 H 0 0 0 0 0 0 1.0989 9.7444 -3.5836 H 0 0 0 0 0 0 1.0895 7.2841 -3.3324 H 0 0 0 0 0 0 -0.5381 12.4376 -1.0156 N 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 22 2 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 M CHG 1 33 -1 M END > ZINC04467357 > 15.7682 > 9.8976e-05 > 1 > ZINC04467357-961 $$$$ ZINC04467504 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.3483 2.0978 0.2670 C 0 0 0 0 0 0 -3.2436 3.1491 -0.0969 C 0 0 0 0 0 0 -2.6188 4.0893 -0.8649 C 0 0 0 0 0 0 -0.9489 3.7380 -1.1767 S 0 0 0 0 0 0 -1.0704 2.2718 -0.2146 C 0 0 0 0 0 0 0.0368 1.3506 -0.0325 C 0 0 0 0 0 0 1.2951 1.6113 0.0717 N 0 0 0 0 0 0 1.7392 2.8924 0.1067 N 0 0 0 0 0 0 3.0324 3.2470 0.1500 C 0 0 0 0 0 0 3.9579 2.4366 0.1049 O 0 0 0 0 0 0 3.2914 4.7045 0.1884 C 0 0 0 0 0 0 4.4358 5.3325 -0.1989 C 0 0 0 0 0 0 4.1684 6.6769 0.0232 C 0 0 0 0 0 0 2.9716 6.9442 0.5206 N 0 0 0 0 0 0 2.4287 5.7001 0.6257 N 0 0 0 0 0 0 1.5172 5.5572 1.0343 H 0 0 0 0 0 0 5.2944 7.5695 -0.3369 C 0 0 0 0 0 0 6.3232 6.5560 -0.9412 C 0 0 0 0 0 0 5.7949 5.0947 -0.7498 C 0 0 0 0 0 0 -3.5196 5.7420 -1.5929 Br 0 0 0 0 0 0 -2.6703 1.2591 0.8681 H 0 0 0 0 0 0 -4.2812 3.1773 0.2027 H 0 0 0 0 0 0 -0.2573 0.3027 0.0409 H 0 0 0 0 0 0 1.0306 3.6038 0.0473 H 0 0 0 0 0 0 4.9930 8.3291 -1.0583 H 0 0 0 0 0 0 5.6925 8.0666 0.5477 H 0 0 0 0 0 0 6.4245 6.7548 -2.0085 H 0 0 0 0 0 0 7.3144 6.6838 -0.5056 H 0 0 0 0 0 0 5.7757 4.5453 -1.6916 H 0 0 0 0 0 0 6.4196 4.5375 -0.0508 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M END > ZINC04467504 > 45.2723 > 7.77211e-05 > 1 > ZINC04467504-962 $$$$ ZINC04467521 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.9603 -1.9229 3.8921 C 0 0 0 0 0 0 -0.2573 -1.2325 2.8720 O 0 0 0 0 0 0 -0.8426 -0.1952 2.2522 C 0 0 0 0 0 0 -1.9697 0.2078 2.5396 O 0 0 0 0 0 0 0.0580 0.4123 1.2447 C 0 0 0 0 0 0 -0.3560 1.3046 0.3095 C 0 0 0 0 0 0 -1.6592 1.8160 -0.0498 C 0 0 0 0 0 0 -2.9476 1.1935 -0.0140 C 0 0 0 0 0 0 -3.9191 1.9790 -0.4529 N 0 0 0 0 0 0 -3.2910 3.1269 -0.7588 N 0 0 0 0 0 0 -3.7942 3.9363 -1.0966 H 0 0 0 0 0 0 -1.9360 3.0709 -0.5292 C 0 0 0 0 0 0 -1.0830 4.2268 -0.7891 C 0 0 0 0 0 0 -0.0928 4.6115 0.1417 C 0 0 0 0 0 0 0.7292 5.7291 -0.1045 C 0 0 0 0 0 0 0.5670 6.4747 -1.2864 C 0 0 0 0 0 0 -0.4172 6.1022 -2.2203 C 0 0 0 0 0 0 -1.2387 4.9846 -1.9716 C 0 0 0 0 0 0 1.7426 8.0762 -1.6415 Br 0 0 0 0 0 0 1.4521 0.1093 1.2091 C 0 0 0 0 0 0 2.5916 -0.0883 1.1370 N 0 0 0 0 0 0 -1.8851 -2.3525 3.5047 H 0 0 0 0 0 0 -0.3461 -2.7333 4.2843 H 0 0 0 0 0 0 -1.2072 -1.2524 4.7163 H 0 0 0 0 0 0 0.4456 1.6732 -0.3157 H 0 0 0 0 0 0 -3.2058 0.1899 0.2922 H 0 0 0 0 0 0 0.0325 4.0513 1.0571 H 0 0 0 0 0 0 1.4836 6.0188 0.6124 H 0 0 0 0 0 0 -0.5366 6.6752 -3.1282 H 0 0 0 0 0 0 -1.9825 4.7023 -2.7026 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 20 21 3 0 0 0 M END > ZINC04467521 > 24.7252 > 0.00011345 > 1 > ZINC04467521-963 $$$$ ZINC04469633 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.7216 -5.4161 0.9187 C 0 0 0 0 0 0 -0.3143 -4.3035 0.9834 C 0 0 0 0 0 0 -0.7039 -3.8819 2.0696 O 0 0 0 0 0 0 -0.7653 -3.8251 -0.1840 N 0 0 0 0 0 0 -1.7047 -2.7588 -0.2195 N 0 0 0 0 0 0 -1.2225 -1.4967 -0.2164 C 0 0 0 0 0 0 -0.0163 -1.2492 -0.2750 O 0 0 0 0 0 0 -2.3118 -0.5208 -0.1676 C 0 0 0 0 0 0 -2.2342 0.8263 -0.0774 C 0 0 0 0 0 0 -1.0647 1.7226 -0.1089 C 0 0 0 0 0 0 -1.0010 2.7751 0.8289 C 0 0 0 0 0 0 0.0891 3.6669 0.8331 C 0 0 0 0 0 0 1.1273 3.5141 -0.1043 C 0 0 0 0 0 0 1.0734 2.4707 -1.0457 C 0 0 0 0 0 0 -0.0219 1.5836 -1.0526 C 0 0 0 0 0 0 2.0856 2.3271 -1.9478 O 0 0 0 0 0 0 -3.8291 -1.4074 -0.1834 S 0 0 0 0 0 0 -3.0449 -2.9499 -0.2611 C 0 0 0 0 0 0 -3.8708 -4.3917 -0.4159 S 0 0 0 0 0 0 1.6196 -5.0740 0.4044 H 0 0 0 0 0 0 1.0041 -5.7285 1.9246 H 0 0 0 0 0 0 0.3203 -6.2832 0.3941 H 0 0 0 0 0 0 -0.4711 -4.1091 -1.1031 H 0 0 0 0 0 0 -3.1767 1.3529 -0.0317 H 0 0 0 0 0 0 -1.7896 2.9016 1.5570 H 0 0 0 0 0 0 0.1318 4.4672 1.5572 H 0 0 0 0 0 0 1.9663 4.1949 -0.1003 H 0 0 0 0 0 0 -0.0664 0.7952 -1.7880 H 0 0 0 0 0 0 2.0335 1.5246 -2.4426 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 18 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 M END > ZINC04469633 > -20.9408 > 4.73865e-05 > 1 > ZINC04469633-964 $$$$ ZINC04470185 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -8.8804 1.4676 -1.3944 C 0 0 0 0 0 0 -7.4425 1.3205 -1.6912 N 0 0 0 0 0 0 -6.5325 2.2075 -1.2272 C 0 0 0 0 0 0 -6.8412 3.1546 -0.5073 O 0 0 0 0 0 0 -5.1769 1.8764 -1.6650 C 0 0 0 0 0 0 -4.0195 2.5327 -1.4203 C 0 0 0 0 0 0 -3.7465 3.7910 -0.7697 C 0 0 0 0 0 0 -4.5406 4.9755 -0.6466 C 0 0 0 0 0 0 -3.9297 5.9469 0.0158 N 0 0 0 0 0 0 -2.7463 5.4085 0.3559 N 0 0 0 0 0 0 -2.0662 5.9149 0.9061 H 0 0 0 0 0 0 -2.5990 4.1173 -0.0932 C 0 0 0 0 0 0 -1.3838 3.3601 0.1912 C 0 0 0 0 0 0 -1.4597 2.0189 0.6260 C 0 0 0 0 0 0 -0.2894 1.2870 0.9071 C 0 0 0 0 0 0 0.9722 1.8926 0.7556 C 0 0 0 0 0 0 1.0602 3.2295 0.3240 C 0 0 0 0 0 0 -0.1126 3.9587 0.0452 C 0 0 0 0 0 0 -5.2614 0.3813 -2.5719 S 0 0 0 0 0 0 -6.9831 0.2732 -2.4237 C 0 0 0 0 0 0 -7.8522 -0.9773 -3.1085 S 0 0 0 0 0 0 -9.4624 1.5190 -2.3158 H 0 0 0 0 0 0 -9.2405 0.6190 -0.8111 H 0 0 0 0 0 0 -9.1208 2.3667 -0.8250 H 0 0 0 0 0 0 -3.1506 2.0546 -1.8490 H 0 0 0 0 0 0 -5.5253 5.1780 -1.0415 H 0 0 0 0 0 0 -2.4249 1.5505 0.7541 H 0 0 0 0 0 0 -0.3602 0.2620 1.2418 H 0 0 0 0 0 0 1.8712 1.3323 0.9705 H 0 0 0 0 0 0 2.0279 3.6954 0.2042 H 0 0 0 0 0 0 -0.0320 4.9806 -0.2963 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M END > ZINC04470185 > 24.4681 > 7.06432e-05 > 1 > ZINC04470185-965 $$$$ ZINC04470289 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.0937 -5.6139 -0.2737 C 0 0 0 0 0 0 -0.6632 -4.4851 0.5635 C 0 0 0 0 0 0 -0.3856 -3.1412 0.2118 C 0 0 0 0 0 0 -0.9280 -2.1159 1.0079 C 0 0 0 0 0 0 -1.7148 -2.4120 2.1104 C 0 0 0 0 0 0 -2.0078 -3.7345 2.4846 C 0 0 0 0 0 0 -1.4711 -4.7769 1.6954 C 0 0 0 0 0 0 -1.8705 -6.6921 2.2012 Br 0 0 0 0 0 0 -2.1194 -1.2190 2.7174 N 0 0 0 0 0 0 -1.6434 -0.1424 2.0742 C 0 0 0 0 0 0 -1.8511 1.0281 2.3868 O 0 0 0 0 0 0 -0.8162 -0.6594 0.8951 C 0 0 0 0 0 0 -0.1540 -0.0526 -0.0139 N 0 0 0 0 0 0 -0.0982 1.3394 -0.0423 C 0 0 0 0 0 0 -1.1248 2.0873 -0.6585 C 0 0 0 0 0 0 -1.0533 3.4932 -0.6974 C 0 0 0 0 0 0 0.0527 4.1570 -0.1308 C 0 0 0 0 0 0 1.0862 3.4146 0.4693 C 0 0 0 0 0 0 1.0134 2.0091 0.5101 C 0 0 0 0 0 0 0.1333 5.5173 -0.1633 O 0 0 0 0 0 0 -0.8985 -6.2241 -0.6850 H 0 0 0 0 0 0 0.5030 -5.2363 -1.1044 H 0 0 0 0 0 0 0.5434 -6.2545 0.3369 H 0 0 0 0 0 0 0.2265 -2.8938 -0.6442 H 0 0 0 0 0 0 -2.6214 -3.9592 3.3445 H 0 0 0 0 0 0 -2.7010 -1.1709 3.5387 H 0 0 0 0 0 0 -1.9732 1.5847 -1.0980 H 0 0 0 0 0 0 -1.8519 4.0486 -1.1651 H 0 0 0 0 0 0 1.9362 3.9233 0.8994 H 0 0 0 0 0 0 1.8131 1.4478 0.9697 H 0 0 0 0 0 0 -0.6235 5.9294 -0.5488 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M END > ZINC04470289 > 32.5596 > 0.000117068 > 1 > ZINC04470289-966 $$$$ ZINC04470376 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.8470 3.5925 1.4142 C 0 0 0 0 0 0 -1.4719 3.0238 1.1166 C 0 0 0 0 0 0 -0.4756 3.8515 0.5600 C 0 0 0 0 0 0 0.8041 3.3351 0.2811 C 0 0 0 0 0 0 1.1097 1.9824 0.5592 C 0 0 0 0 0 0 0.1042 1.1565 1.1128 C 0 0 0 0 0 0 -1.1763 1.6707 1.3928 C 0 0 0 0 0 0 -2.3686 0.6227 2.0739 Cl 0 0 0 0 0 0 2.3926 1.4344 0.2629 N 0 0 0 0 0 0 3.6017 2.0274 0.2892 C 0 0 0 0 0 0 3.8081 3.1938 0.6200 O 0 0 0 0 0 0 4.5678 1.0065 -0.0982 C 0 0 0 0 0 0 5.9120 1.0908 -0.2297 C 0 0 0 0 0 0 6.8523 2.1710 -0.1635 C 0 0 0 0 0 0 8.1228 2.0967 0.3472 C 0 0 0 0 0 0 8.8296 3.3330 0.2709 C 0 0 0 0 0 0 8.0882 4.3335 -0.3007 C 0 0 0 0 0 0 6.5022 3.7767 -0.7584 S 0 0 0 0 0 0 3.8167 -0.2136 -0.3021 C 0 0 0 0 0 0 4.2214 -1.3266 -0.6288 O 0 0 0 0 0 0 2.5476 0.0955 -0.0772 N 0 0 0 0 0 0 -3.6104 3.0528 0.8531 H 0 0 0 0 0 0 -3.0730 3.5003 2.4770 H 0 0 0 0 0 0 -2.9121 4.6471 1.1455 H 0 0 0 0 0 0 -0.6849 4.8891 0.3428 H 0 0 0 0 0 0 1.5462 3.9921 -0.1510 H 0 0 0 0 0 0 0.3032 0.1221 1.3484 H 0 0 0 0 0 0 6.3910 0.1640 -0.5143 H 0 0 0 0 0 0 8.5656 1.2073 0.7715 H 0 0 0 0 0 0 9.8414 3.4418 0.6343 H 0 0 0 0 0 0 8.3677 5.3616 -0.4794 H 0 0 0 0 0 0 1.7101 -0.4564 -0.1627 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 9 21 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 32 1 0 0 0 M END > ZINC04470376 > 14.241 > 0.00012451 > 1 > ZINC04470376-967 $$$$ ZINC04484633 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -3.4332 -2.9196 0.0321 C 0 0 0 0 0 0 -3.9006 -2.0853 1.0659 C 0 0 0 0 0 0 -3.6113 -0.7067 1.0435 C 0 0 0 0 0 0 -2.8488 -0.1556 -0.0075 C 0 0 0 0 0 0 -2.3914 -0.9946 -1.0456 C 0 0 0 0 0 0 -2.6787 -2.3735 -1.0242 C 0 0 0 0 0 0 -2.5789 1.2820 -0.0306 C 0 0 0 0 0 0 -3.5456 2.2554 -0.0769 C 0 0 0 0 0 0 -2.8780 3.8634 -0.0989 S 0 0 0 0 0 0 -1.2589 3.2307 -0.0296 C 0 0 0 0 0 0 -1.2613 1.8566 0.0055 C 0 0 0 0 0 0 0.0825 1.2048 0.0898 C 0 0 0 0 0 0 0.2733 -0.0067 0.1415 O 0 0 0 0 0 0 1.1136 2.0676 0.1066 N 0 0 0 0 0 0 2.0315 1.6601 0.1635 H 0 0 0 0 0 0 0.9745 3.4630 0.0575 C 0 0 0 0 0 0 -0.1718 4.0798 -0.0098 N 0 0 0 0 0 0 2.6141 4.2277 0.1033 S 0 0 0 0 0 0 2.1499 5.9769 0.0306 C 0 0 0 0 0 0 3.3517 6.8165 0.0538 C 0 0 0 0 0 0 4.3005 7.4764 0.0721 N 0 0 0 0 0 0 -3.6516 -3.9776 0.0498 H 0 0 0 0 0 0 -4.4793 -2.5025 1.8770 H 0 0 0 0 0 0 -3.9703 -0.0701 1.8390 H 0 0 0 0 0 0 -1.8107 -0.5808 -1.8568 H 0 0 0 0 0 0 -2.3170 -3.0114 -1.8173 H 0 0 0 0 0 0 -4.6162 2.1177 -0.1107 H 0 0 0 0 0 0 1.5939 6.1842 -0.8835 H 0 0 0 0 0 0 1.5218 6.2384 0.8820 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 3 0 0 0 M END > ZINC04484633 > -20.2253 > 0.000123713 > 1 > ZINC04484633-968 $$$$ ZINC04484633 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -3.5026 -2.8554 0.0253 C 0 0 0 0 0 0 -3.9012 -2.0145 1.0825 C 0 0 0 0 0 0 -3.5662 -0.6463 1.0589 C 0 0 0 0 0 0 -2.8270 -0.1140 -0.0176 C 0 0 0 0 0 0 -2.4378 -0.9584 -1.0788 C 0 0 0 0 0 0 -2.7713 -2.3268 -1.0559 C 0 0 0 0 0 0 -2.5006 1.3104 -0.0422 C 0 0 0 0 0 0 -3.4274 2.3238 -0.1266 C 0 0 0 0 0 0 -2.6993 3.9089 -0.1495 S 0 0 0 0 0 0 -1.1267 3.1880 -0.0298 C 0 0 0 0 0 0 -1.1591 1.8256 0.0271 C 0 0 0 0 0 0 0.1711 1.1178 0.1611 C 0 0 0 0 0 0 0.2182 -0.1068 0.2547 O 0 0 0 0 0 0 1.3384 1.9039 0.1772 N 0 0 0 0 0 0 -0.0094 4.8910 -0.0395 H 0 0 0 0 0 0 1.2646 3.2028 0.1066 C 0 0 0 0 0 0 0.0600 3.8881 0.0092 N 0 0 0 0 0 0 2.7159 4.3063 0.1241 S 0 0 0 0 0 0 1.9930 5.9640 -0.0021 C 0 0 0 0 0 0 3.0565 6.9755 -0.0033 C 0 0 0 0 0 0 3.8912 7.7747 -0.0045 N 0 0 0 0 0 0 -3.7563 -3.9056 0.0442 H 0 0 0 0 0 0 -4.4614 -2.4192 1.9128 H 0 0 0 0 0 0 -3.8712 -0.0049 1.8729 H 0 0 0 0 0 0 -1.8755 -0.5571 -1.9094 H 0 0 0 0 0 0 -2.4634 -2.9705 -1.8671 H 0 0 0 0 0 0 -4.5010 2.2236 -0.1891 H 0 0 0 0 0 0 1.4278 6.0659 -0.9281 H 0 0 0 0 0 0 1.3382 6.1620 0.8460 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 3 0 0 0 M END > ZINC04484633 > -9.07588 > 8.27065e-05 > 1 > ZINC04484633-969 $$$$ ZINC04484633 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -3.3751 -2.8645 -0.0108 C 0 0 0 0 0 0 -3.7576 -2.0259 1.0541 C 0 0 0 0 0 0 -3.5051 -0.6419 0.9871 C 0 0 0 0 0 0 -2.8668 -0.0943 -0.1432 C 0 0 0 0 0 0 -2.4920 -0.9341 -1.2122 C 0 0 0 0 0 0 -2.7438 -2.3180 -1.1449 C 0 0 0 0 0 0 -2.5824 1.3327 -0.1991 C 0 0 0 0 0 0 -3.4841 2.3582 -0.3526 C 0 0 0 0 0 0 -2.7758 3.9458 -0.3879 S 0 0 0 0 0 0 -1.1729 3.2630 -0.1711 C 0 0 0 0 0 0 -1.2246 1.8390 -0.0770 C 0 0 0 0 0 0 0.0400 1.2297 0.1184 C 0 0 0 0 0 0 0.1601 -0.1211 0.2476 O 0 0 0 0 0 0 1.1501 1.9848 0.1862 N 0 0 0 0 0 0 -0.6850 -0.5480 0.2023 H 0 0 0 0 0 0 1.0396 3.3026 0.0739 C 0 0 0 0 0 0 -0.0555 4.0366 -0.1023 N 0 0 0 0 0 0 2.5786 4.1849 0.1789 S 0 0 0 0 0 0 2.0188 5.9001 -0.0066 C 0 0 0 0 0 0 3.1616 6.8157 0.0528 C 0 0 0 0 0 0 4.0623 7.5395 0.0994 N 0 0 0 0 0 0 -3.5696 -3.9266 0.0406 H 0 0 0 0 0 0 -4.2445 -2.4449 1.9232 H 0 0 0 0 0 0 -3.7966 -0.0035 1.8092 H 0 0 0 0 0 0 -2.0111 -0.5202 -2.0878 H 0 0 0 0 0 0 -2.4553 -2.9608 -1.9646 H 0 0 0 0 0 0 -4.5558 2.2642 -0.4614 H 0 0 0 0 0 0 1.5162 6.0341 -0.9641 H 0 0 0 0 0 0 1.3232 6.1609 0.7905 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 3 0 0 0 M END > ZINC04484633 > -64.8007 > 0.00012758 > 1 > ZINC04484633-970 $$$$ ZINC04485409 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 -4.9147 1.5000 0.6908 C 0 0 0 0 0 0 -3.6474 2.0800 0.9946 C 0 0 0 0 0 0 -2.6873 1.7781 0.0641 C 0 0 0 0 0 0 -3.3285 0.7901 -1.2238 S 0 0 0 0 0 0 -4.9017 0.7754 -0.4730 C 0 0 0 0 0 0 -1.2973 2.2083 0.0224 C 0 0 0 0 0 0 -0.9464 3.5354 -0.0279 C 0 0 0 0 0 0 0.7754 3.7866 -0.0911 S 0 0 0 0 0 0 1.0590 2.0738 -0.0274 C 0 0 0 0 0 0 -0.1239 1.3779 0.0411 C 0 0 0 0 0 0 -0.0002 -0.1089 0.1364 C 0 0 0 0 0 0 -0.9443 -0.8863 0.2439 O 0 0 0 0 0 0 1.2664 -0.5598 0.1064 N 0 0 0 0 0 0 1.3828 -1.5572 0.1647 H 0 0 0 0 0 0 2.3958 0.2685 0.0196 C 0 0 0 0 0 0 2.3431 1.5694 -0.0438 N 0 0 0 0 0 0 3.8877 -0.7559 0.0160 S 0 0 0 0 0 0 5.1558 0.5321 -0.0995 C 0 0 0 0 0 0 6.4896 -0.0766 -0.1162 C 0 0 0 0 0 0 7.5401 -0.5586 -0.1292 N 0 0 0 0 0 0 -5.7771 1.6333 1.3280 H 0 0 0 0 0 0 -3.4822 2.6849 1.8740 H 0 0 0 0 0 0 -5.7119 0.2314 -0.9361 H 0 0 0 0 0 0 -1.6102 4.3866 -0.0504 H 0 0 0 0 0 0 5.0234 1.1141 -1.0114 H 0 0 0 0 0 0 5.0887 1.2080 0.7528 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 20 3 0 0 0 M END > ZINC04485409 > -19.3667 > 0.000130949 > 1 > ZINC04485409-971 $$$$ ZINC04485409 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 -4.8655 1.5748 0.6945 C 0 0 0 0 0 0 -3.5748 2.0932 1.0106 C 0 0 0 0 0 0 -2.6357 1.7971 0.0573 C 0 0 0 0 0 0 -3.3237 0.8912 -1.2658 S 0 0 0 0 0 0 -4.8896 0.9020 -0.4999 C 0 0 0 0 0 0 -1.2295 2.1681 0.0196 C 0 0 0 0 0 0 -0.8198 3.4804 -0.0582 C 0 0 0 0 0 0 0.9144 3.6628 -0.1119 S 0 0 0 0 0 0 1.0936 1.9437 -0.0076 C 0 0 0 0 0 0 -0.0967 1.2830 0.0667 C 0 0 0 0 0 0 -0.0334 -0.2215 0.1953 C 0 0 0 0 0 0 -1.0657 -0.8780 0.3141 O 0 0 0 0 0 0 1.2346 -0.8328 0.1823 N 0 0 0 0 0 0 3.1280 1.8401 -0.0604 H 0 0 0 0 0 0 2.3170 -0.1128 0.0931 C 0 0 0 0 0 0 2.2986 1.2739 0.0051 N 0 0 0 0 0 0 4.0022 -0.8084 0.0709 S 0 0 0 0 0 0 5.0652 0.6530 -0.0711 C 0 0 0 0 0 0 6.4750 0.2461 -0.1027 C 0 0 0 0 0 0 7.5861 -0.0707 -0.1277 N 0 0 0 0 0 0 -5.7170 1.7114 1.3457 H 0 0 0 0 0 0 -3.3795 2.6508 1.9149 H 0 0 0 0 0 0 -5.7244 0.4097 -0.9780 H 0 0 0 0 0 0 -1.4505 4.3557 -0.1052 H 0 0 0 0 0 0 4.8488 1.1961 -0.9907 H 0 0 0 0 0 0 4.9229 1.3148 0.7828 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 20 3 0 0 0 M END > ZINC04485409 > -8.52403 > 0.000107318 > 1 > ZINC04485409-972 $$$$ ZINC04485409 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 -4.8484 1.4981 0.7256 C 0 0 0 0 0 0 -3.5714 2.0525 1.0343 C 0 0 0 0 0 0 -2.6449 1.8225 0.0519 C 0 0 0 0 0 0 -3.3291 0.9470 -1.2930 S 0 0 0 0 0 0 -4.8730 0.8657 -0.4907 C 0 0 0 0 0 0 -1.2491 2.2197 0.0064 C 0 0 0 0 0 0 -0.8234 3.5257 -0.0706 C 0 0 0 0 0 0 0.9004 3.7431 -0.1347 S 0 0 0 0 0 0 1.1421 2.0109 -0.0326 C 0 0 0 0 0 0 -0.1051 1.3210 0.0479 C 0 0 0 0 0 0 0.0248 -0.0850 0.1578 C 0 0 0 0 0 0 -1.0737 -0.8817 0.2707 O 0 0 0 0 0 0 1.2422 -0.6550 0.1665 N 0 0 0 0 0 0 -1.8670 -0.3654 0.2389 H 0 0 0 0 0 0 2.3145 0.1215 0.0737 C 0 0 0 0 0 0 2.3804 1.4462 -0.0256 N 0 0 0 0 0 0 3.8626 -0.7511 0.0927 S 0 0 0 0 0 0 5.0439 0.6170 -0.0573 C 0 0 0 0 0 0 6.4165 0.1034 -0.0636 C 0 0 0 0 0 0 7.5002 -0.3003 -0.0686 N 0 0 0 0 0 0 -5.6916 1.5832 1.3969 H 0 0 0 0 0 0 -3.3783 2.5848 1.9549 H 0 0 0 0 0 0 -5.7038 0.3664 -0.9707 H 0 0 0 0 0 0 -1.4527 4.4038 -0.1124 H 0 0 0 0 0 0 4.8741 1.1654 -0.9834 H 0 0 0 0 0 0 4.9351 1.3062 0.7797 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 15 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 20 3 0 0 0 M END > ZINC04485409 > -63.0022 > 9.89494e-05 > 1 > ZINC04485409-973 $$$$ ZINC04511364 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.7082 3.8872 1.3649 C 0 0 0 0 0 0 1.9742 3.0850 0.2747 C 0 0 1 0 0 0 0.9641 3.4756 0.3603 H 0 0 0 0 0 0 2.5008 3.4254 -1.1171 C 0 0 0 0 0 0 3.7022 2.8589 -1.5996 C 0 0 0 0 0 0 4.1774 3.1846 -2.8851 C 0 0 0 0 0 0 3.4589 4.0821 -3.6965 C 0 0 0 0 0 0 2.2656 4.6561 -3.2205 C 0 0 0 0 0 0 1.7904 4.3311 -1.9350 C 0 0 0 0 0 0 4.0405 4.4799 -5.2705 Cl 0 0 0 0 0 0 1.8755 1.6269 0.4844 N 0 0 0 0 0 0 0.8888 0.7688 0.0737 C 0 0 0 0 0 0 1.1472 -0.4986 0.4270 N 0 0 0 0 0 0 2.3561 -0.5030 1.0549 N 0 0 0 0 0 0 2.7591 0.7611 1.0479 C 0 0 0 0 0 0 4.3808 1.1814 1.7410 S 0 0 0 0 0 0 -0.3538 1.0686 -0.6787 C 0 0 0 0 0 0 -1.2351 0.0151 -1.0515 C 0 0 0 0 0 0 -2.3788 0.2259 -1.7477 N 0 0 0 0 0 0 -2.6501 1.5055 -2.0835 C 0 0 0 0 0 0 -1.7887 2.5626 -1.7229 C 0 0 0 0 0 0 -0.6509 2.3486 -1.0237 N 0 0 0 0 0 0 3.7911 3.8039 1.2884 H 0 0 0 0 0 0 2.4820 4.9494 1.2665 H 0 0 0 0 0 0 2.4015 3.5821 2.3657 H 0 0 0 0 0 0 4.2705 2.1721 -0.9914 H 0 0 0 0 0 0 5.0948 2.7471 -3.2506 H 0 0 0 0 0 0 1.7159 5.3458 -3.8438 H 0 0 0 0 0 0 0.8712 4.7764 -1.5826 H 0 0 0 0 0 0 4.6718 -0.0734 2.0963 H 0 0 0 0 0 0 -1.0315 -1.0149 -0.7971 H 0 0 0 0 0 0 -3.5570 1.6882 -2.6411 H 0 0 0 0 0 0 -2.0145 3.5829 -1.9962 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 11 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 30 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 M END > ZINC04511364 > 2_S_11_4_1_3 > 47.2138 > 7.71021e-05 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC04511364-974 $$$$ ZINC04511366 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.7072 3.8867 1.3618 C 0 0 0 0 0 0 1.9733 3.0841 0.2719 C 0 0 1 0 0 0 0.9628 3.4734 0.3586 H 0 0 0 0 0 0 2.4981 3.4260 -1.1203 C 0 0 0 0 0 0 3.6996 2.8612 -1.6049 C 0 0 0 0 0 0 4.1732 3.1894 -2.8905 C 0 0 0 0 0 0 3.4533 4.0871 -3.6998 C 0 0 0 0 0 0 2.2601 4.6590 -3.2223 C 0 0 0 0 0 0 1.7859 4.3320 -1.9367 C 0 0 0 0 0 0 3.9087 4.4017 -4.9347 F 0 0 0 0 0 0 1.8766 1.6258 0.4814 N 0 0 0 0 0 0 0.8896 0.7668 0.0735 C 0 0 0 0 0 0 1.1499 -0.5003 0.4266 N 0 0 0 0 0 0 2.3605 -0.5036 1.0511 N 0 0 0 0 0 0 2.7624 0.7609 1.0428 C 0 0 0 0 0 0 4.3853 1.1829 1.7320 S 0 0 0 0 0 0 -0.3554 1.0654 -0.6755 C 0 0 0 0 0 0 -1.2397 0.0118 -1.0406 C 0 0 0 0 0 0 -2.3859 0.2217 -1.7330 N 0 0 0 0 0 0 -2.6566 1.5003 -2.0728 C 0 0 0 0 0 0 -1.7922 2.5575 -1.7197 C 0 0 0 0 0 0 -0.6520 2.3445 -1.0242 N 0 0 0 0 0 0 3.7902 3.8050 1.2843 H 0 0 0 0 0 0 2.4795 4.9487 1.2642 H 0 0 0 0 0 0 2.4020 3.5806 2.3628 H 0 0 0 0 0 0 4.2694 2.1744 -0.9983 H 0 0 0 0 0 0 5.0902 2.7551 -3.2600 H 0 0 0 0 0 0 1.7116 5.3485 -3.8465 H 0 0 0 0 0 0 0.8666 4.7762 -1.5833 H 0 0 0 0 0 0 4.6786 -0.0717 2.0864 H 0 0 0 0 0 0 -1.0368 -1.0175 -0.7828 H 0 0 0 0 0 0 -3.5655 1.6822 -2.6275 H 0 0 0 0 0 0 -2.0175 3.5771 -1.9961 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 11 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 29 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 30 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 M END > ZINC04511366 > 2_S_11_4_1_3 > 47.031 > 9.29892e-05 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC04511366-975 $$$$ ZINC04537005 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 3.5740 4.5154 -0.2222 C 0 0 0 0 0 0 2.8750 3.2475 -0.2802 N 0 0 0 0 0 0 1.5488 2.9863 0.0831 C 0 0 0 0 0 0 0.5516 3.8596 0.5656 C 0 0 0 0 0 0 -0.7295 3.3653 0.8731 C 0 0 0 0 0 0 -1.0168 1.9993 0.7015 C 0 0 0 0 0 0 -0.0249 1.1239 0.2231 C 0 0 0 0 0 0 1.2698 1.5954 -0.0947 C 0 0 0 0 0 0 2.4774 0.9914 -0.5873 C 0 0 0 0 0 0 3.4264 2.0418 -0.7077 C 0 0 0 0 0 0 4.6927 1.8747 -1.1794 N 0 0 0 0 0 0 4.9419 0.5709 -1.3431 C 0 0 0 0 0 0 4.0825 -0.4677 -1.3203 N 0 0 0 0 0 0 2.8097 -0.2592 -0.9372 N 0 0 0 0 0 0 6.5832 0.1803 -1.8785 S 0 0 0 0 0 0 7.2546 -0.3196 -0.2655 C 0 0 0 0 0 0 6.9330 0.5784 0.9263 C 0 0 0 0 0 0 5.8112 0.4382 1.4594 O 0 0 0 0 0 0 -2.8598 1.2986 1.1391 Br 0 0 0 0 0 0 3.4995 5.0183 -1.1855 H 0 0 0 0 0 0 3.1522 5.1469 0.5582 H 0 0 0 0 0 0 4.6272 4.3423 0.0069 H 0 0 0 0 0 0 0.7673 4.9085 0.7027 H 0 0 0 0 0 0 -1.4944 4.0312 1.2435 H 0 0 0 0 0 0 -0.2486 0.0750 0.0978 H 0 0 0 0 0 0 6.8670 -1.3113 -0.0359 H 0 0 0 0 0 0 8.3356 -0.4164 -0.3506 H 0 0 0 0 0 0 7.8117 1.3917 1.2816 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC04537005 > -20.6821 > 9.14598e-05 > 1 > ZINC04537005-976 $$$$ ZINC04575518 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 7.8216 1.9390 -0.0639 C 0 0 0 0 0 0 6.3845 2.4158 -0.0456 C 0 0 0 0 0 0 6.0685 3.7308 -0.0060 C 0 0 0 0 0 0 4.6697 4.1452 0.0103 C 0 0 0 0 0 0 3.7821 3.1343 -0.0168 N 0 0 0 0 0 0 4.1330 1.7822 -0.0576 C 0 0 0 0 0 0 5.3818 1.4390 -0.0714 N 0 0 0 0 0 0 2.6892 0.6683 -0.0860 S 0 0 0 0 0 0 1.2547 1.7936 -0.0491 C 0 0 0 0 0 0 -0.0893 1.0549 -0.0671 C 0 0 0 0 0 0 -0.1210 -0.1748 -0.1029 O 0 0 0 0 0 0 -1.3281 1.8903 -0.0395 C 0 0 0 0 0 0 -1.2878 3.3069 0.0019 C 0 0 0 0 0 0 -2.4826 4.0547 0.0268 C 0 0 0 0 0 0 -3.7281 3.4013 0.0107 C 0 0 0 0 0 0 -3.7808 1.9968 -0.0303 C 0 0 0 0 0 0 -2.5884 1.2466 -0.0552 C 0 0 0 0 0 0 -5.4347 4.4784 0.0466 Br 0 0 0 0 0 0 4.2816 5.3093 0.0457 O 0 0 0 0 0 0 8.3453 2.2745 0.8316 H 0 0 0 0 0 0 7.8755 0.8502 -0.1001 H 0 0 0 0 0 0 8.3424 2.3331 -0.9369 H 0 0 0 0 0 0 6.8432 4.4831 0.0138 H 0 0 0 0 0 0 1.2984 2.4533 -0.9154 H 0 0 0 0 0 0 1.3032 2.4014 0.8542 H 0 0 0 0 0 0 -0.3546 3.8494 0.0154 H 0 0 0 0 0 0 -2.4498 5.1343 0.0583 H 0 0 0 0 0 0 -4.7383 1.4966 -0.0425 H 0 0 0 0 0 0 -2.6482 0.1667 -0.0867 H 0 0 0 0 0 0 2.8182 3.4072 -0.0058 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 19 2 0 0 0 5 30 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC04575518 > -12.0319 > 0.000175036 > 1 > ZINC04575518-977 $$$$ ZINC04575519 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 7.8171 1.9376 -0.0652 C 0 0 0 0 0 0 6.3802 2.4151 -0.0462 C 0 0 0 0 0 0 6.0651 3.7303 -0.0057 C 0 0 0 0 0 0 4.6665 4.1456 0.0114 C 0 0 0 0 0 0 3.7783 3.1352 -0.0160 N 0 0 0 0 0 0 4.1283 1.7829 -0.0577 C 0 0 0 0 0 0 5.3769 1.4390 -0.0722 N 0 0 0 0 0 0 2.6840 0.6698 -0.0864 S 0 0 0 0 0 0 1.2502 1.7961 -0.0486 C 0 0 0 0 0 0 -0.0943 1.0584 -0.0669 C 0 0 0 0 0 0 -0.1269 -0.1713 -0.1031 O 0 0 0 0 0 0 -1.3321 1.8950 -0.0390 C 0 0 0 0 0 0 -1.2902 3.3115 0.0031 C 0 0 0 0 0 0 -2.4840 4.0608 0.0283 C 0 0 0 0 0 0 -3.7307 3.4091 0.0119 C 0 0 0 0 0 0 -3.7846 2.0043 -0.0298 C 0 0 0 0 0 0 -2.5930 1.2528 -0.0551 C 0 0 0 0 0 0 -5.1875 4.3307 0.0429 Cl 0 0 0 0 0 0 4.2793 5.3099 0.0476 O 0 0 0 0 0 0 8.3401 2.2689 0.8322 H 0 0 0 0 0 0 7.8702 0.8488 -0.1060 H 0 0 0 0 0 0 8.3390 2.3350 -0.9360 H 0 0 0 0 0 0 6.8402 4.4822 0.0144 H 0 0 0 0 0 0 1.2941 2.4562 -0.9146 H 0 0 0 0 0 0 1.2991 2.4033 0.8549 H 0 0 0 0 0 0 -0.3566 3.8529 0.0170 H 0 0 0 0 0 0 -2.4476 5.1404 0.0604 H 0 0 0 0 0 0 -4.7418 1.5032 -0.0425 H 0 0 0 0 0 0 -2.6541 0.1731 -0.0871 H 0 0 0 0 0 0 2.8145 3.4086 -0.0045 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 19 2 0 0 0 5 30 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC04575519 > -12.1976 > 0.000208249 > 1 > ZINC04575519-978 $$$$ ZINC04623830 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.0126 -12.9651 1.1373 C 0 0 0 0 0 0 1.0131 -11.9547 2.1340 O 0 0 0 0 0 0 0.7352 -10.6579 1.7522 C 0 0 0 0 0 0 0.4379 -10.2764 0.4204 C 0 0 0 0 0 0 0.1633 -8.9314 0.1062 C 0 0 0 0 0 0 0.1785 -7.9373 1.1082 C 0 0 0 0 0 0 0.4754 -8.3175 2.4334 C 0 0 0 0 0 0 0.7498 -9.6607 2.7532 C 0 0 0 0 0 0 1.1057 -10.0767 4.3922 Cl 0 0 0 0 0 0 -0.1061 -6.5324 0.7863 C 0 0 0 0 0 0 -0.0813 -5.4392 1.6188 C 0 0 0 0 0 0 -0.4236 -4.3519 0.8327 N 0 0 0 0 0 0 -0.5882 -3.0153 1.0068 C 0 0 0 0 0 0 -0.9389 -2.3167 -0.1191 C 0 0 0 0 0 0 -1.0605 -3.4808 -1.4279 S 0 0 0 0 0 0 -0.6302 -4.8673 -0.4289 C 0 0 0 0 0 0 -0.4601 -6.1583 -0.5137 N 0 0 0 0 0 0 -1.2125 -0.8463 -0.3139 C 0 0 0 0 0 0 -0.3299 0.0901 0.5242 C 0 0 0 0 0 0 -0.3248 -0.0741 1.7663 O 0 0 0 0 0 0 1.7642 -12.7700 0.3712 H 0 0 0 0 0 0 1.2532 -13.9232 1.5978 H 0 0 0 0 0 0 0.0326 -13.0621 0.6682 H 0 0 0 0 0 0 0.4129 -10.9943 -0.3839 H 0 0 0 0 0 0 -0.0603 -8.6614 -0.9161 H 0 0 0 0 0 0 0.4937 -7.5782 3.2187 H 0 0 0 0 0 0 0.1417 -5.3103 2.6647 H 0 0 0 0 0 0 -0.4255 -2.5481 1.9705 H 0 0 0 0 0 0 -2.2494 -0.6293 -0.0616 H 0 0 0 0 0 0 -1.0889 -0.5826 -1.3641 H 0 0 0 0 0 0 0.3072 0.9718 -0.0911 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04623830 > 11.4489 > 8.15723e-05 > 1 > ZINC04623830-979 $$$$ ZINC04623841 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 0.3617 1.4141 0.8527 C 0 0 0 0 0 0 1.0720 2.1257 -0.1433 C 0 0 0 0 0 0 1.7710 1.4163 -1.1630 C 0 0 0 0 0 0 1.7740 0.0022 -1.1772 C 0 0 0 0 0 0 1.0680 -0.6717 -0.1696 C 0 0 0 0 0 0 0.3825 0.0121 0.8113 C 0 0 0 0 0 0 -0.2128 -0.8725 1.6506 O 0 0 0 0 0 0 0.1244 -2.1472 1.1679 C 0 0 0 0 0 0 0.9242 -2.0081 0.0214 O 0 0 0 0 0 0 2.7457 2.3825 -2.6504 Br 0 0 0 0 0 0 1.0499 3.5852 -0.0874 C 0 0 0 0 0 0 -0.0421 4.4165 -0.1165 C 0 0 0 0 0 0 0.4598 5.7010 0.0083 N 0 0 0 0 0 0 -0.0438 6.9614 0.0441 C 0 0 0 0 0 0 0.8831 7.9578 0.2052 C 0 0 0 0 0 0 2.4579 7.1849 0.2925 S 0 0 0 0 0 0 1.8262 5.5482 0.1234 C 0 0 0 0 0 0 2.2319 4.3081 0.0815 N 0 0 0 0 0 0 0.7060 9.4533 0.2872 C 0 0 0 0 0 0 -0.5502 9.9112 1.0431 C 0 0 0 0 0 0 -1.6571 9.4776 0.6472 O 0 0 0 0 0 0 -0.1733 1.9393 1.6299 H 0 0 0 0 0 0 2.3000 -0.5408 -1.9469 H 0 0 0 0 0 0 -0.7846 -2.6949 0.9169 H 0 0 0 0 0 0 0.6754 -2.6931 1.9347 H 0 0 0 0 0 0 -1.1005 4.2390 -0.2124 H 0 0 0 0 0 0 -1.1090 7.1450 -0.0232 H 0 0 0 0 0 0 1.5757 9.9039 0.7651 H 0 0 0 0 0 0 0.6540 9.8724 -0.7165 H 0 0 0 0 0 0 -0.3840 10.7080 1.9916 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 11 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04623841 > 31.9582 > 7.86433e-05 > 1 > ZINC04623841-980 $$$$ ZINC04623847 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -6.0266 -2.2484 -0.3435 C 0 0 0 0 0 0 -4.8799 -2.8367 0.2503 O 0 0 0 0 0 0 -3.6948 -2.1300 0.2278 C 0 0 0 0 0 0 -3.5884 -0.7904 -0.2235 C 0 0 0 0 0 0 -2.3468 -0.1266 -0.2085 C 0 0 0 0 0 0 -1.1887 -0.7877 0.2449 C 0 0 0 0 0 0 -1.2886 -2.1202 0.6956 C 0 0 0 0 0 0 -2.5306 -2.7844 0.6913 C 0 0 0 0 0 0 -2.6186 -4.4100 1.2699 Cl 0 0 0 0 0 0 0.0879 -0.0734 0.2711 C 0 0 0 0 0 0 0.3503 1.1170 0.8960 C 0 0 0 0 0 0 2.0288 1.5274 0.6094 S 0 0 0 0 0 0 2.3567 0.0970 -0.3616 C 0 0 0 0 0 0 1.1624 -0.6010 -0.3994 N 0 0 0 0 0 0 1.4239 -1.7132 -1.1722 C 0 0 0 0 0 0 2.7412 -1.6136 -1.5387 C 0 0 0 0 0 0 3.3348 -0.4568 -1.0157 N 0 0 0 0 0 0 3.4133 -2.6383 -2.3971 C 0 0 0 0 0 0 2.7294 -3.6145 -2.7837 O 0 0 0 0 0 0 -6.8534 -2.9574 -0.3055 H 0 0 0 0 0 0 -6.3371 -1.3514 0.1937 H 0 0 0 0 0 0 -5.8519 -2.0020 -1.3919 H 0 0 0 0 0 0 -4.4462 -0.2461 -0.5851 H 0 0 0 0 0 0 -2.2808 0.8937 -0.5581 H 0 0 0 0 0 0 -0.4102 -2.6402 1.0508 H 0 0 0 0 0 0 -0.2936 1.7478 1.4869 H 0 0 0 0 0 0 0.7103 -2.4800 -1.4224 H 0 0 0 0 0 0 4.6164 -2.5060 -2.7086 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC04623847 > 17.9162 > 9.37536e-05 > 1 > ZINC04623847-981 $$$$ ZINC04623853 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -4.9036 -4.2028 -0.2690 C 0 0 0 0 0 0 -4.8608 -2.8270 0.0793 O 0 0 0 0 0 0 -3.6366 -2.1943 0.0712 C 0 0 0 0 0 0 -3.6325 -0.8050 0.2986 C 0 0 0 0 0 0 -2.4257 -0.0807 0.3073 C 0 0 0 0 0 0 -1.1948 -0.7346 0.0880 C 0 0 0 0 0 0 -1.1903 -2.1304 -0.1352 C 0 0 0 0 0 0 -2.4004 -2.8512 -0.1445 C 0 0 0 0 0 0 0.5355 -3.1405 -0.4441 Br 0 0 0 0 0 0 0.0499 0.0390 0.1028 C 0 0 0 0 0 0 1.1268 -0.1114 0.9376 C 0 0 0 0 0 0 2.3273 1.0890 0.5060 S 0 0 0 0 0 0 1.3659 1.7848 -0.7930 C 0 0 0 0 0 0 0.1953 1.0478 -0.8133 N 0 0 0 0 0 0 -0.5513 1.5916 -1.8378 C 0 0 0 0 0 0 0.2030 2.6155 -2.3487 C 0 0 0 0 0 0 1.4296 2.7336 -1.6808 N 0 0 0 0 0 0 -0.2765 3.4734 -3.4770 C 0 0 0 0 0 0 -1.4122 3.2333 -3.9496 O 0 0 0 0 0 0 -4.3603 -4.8133 0.4534 H 0 0 0 0 0 0 -5.9398 -4.5406 -0.2724 H 0 0 0 0 0 0 -4.4976 -4.3749 -1.2669 H 0 0 0 0 0 0 -4.5666 -0.2864 0.4595 H 0 0 0 0 0 0 -2.4475 0.9874 0.4737 H 0 0 0 0 0 0 -2.3468 -3.9133 -0.3214 H 0 0 0 0 0 0 1.2958 -0.8202 1.7324 H 0 0 0 0 0 0 -1.5282 1.2566 -2.1426 H 0 0 0 0 0 0 0.4428 4.3964 -3.9158 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC04623853 > 14.6041 > 6.13884e-05 > 1 > ZINC04623853-982 $$$$ ZINC04623856 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.2064 1.4065 -0.1604 C 0 0 0 0 0 0 0.8337 -0.0760 -0.2092 C 0 0 0 0 0 0 0.8674 -0.5816 1.1161 O 0 0 0 0 0 0 0.7952 -1.9468 1.2954 C 0 0 0 0 0 0 0.2953 -2.8328 0.3085 C 0 0 0 0 0 0 0.2358 -4.2174 0.5561 C 0 0 0 0 0 0 0.6726 -4.7327 1.7883 C 0 0 0 0 0 0 1.1727 -3.8630 2.7730 C 0 0 0 0 0 0 1.2356 -2.4731 2.5338 C 0 0 0 0 0 0 1.7547 -1.5810 3.5734 C 0 0 0 0 0 0 1.0847 -0.5803 4.2263 C 0 0 0 0 0 0 2.1913 0.1737 5.3552 S 0 0 0 0 0 0 3.5488 -0.8625 4.9291 C 0 0 0 0 0 0 3.0642 -1.7145 3.9527 N 0 0 0 0 0 0 4.1342 -2.5173 3.6158 C 0 0 0 0 0 0 5.1759 -2.1039 4.4050 C 0 0 0 0 0 0 4.7972 -1.0476 5.2452 N 0 0 0 0 0 0 6.5309 -2.7356 4.3368 C 0 0 0 0 0 0 6.6970 -3.6746 3.5235 O 0 0 0 0 0 0 0.6007 -6.0633 2.0257 F 0 0 0 0 0 0 2.2046 1.5399 0.2579 H 0 0 0 0 0 0 1.1986 1.8461 -1.1575 H 0 0 0 0 0 0 0.5069 1.9648 0.4617 H 0 0 0 0 0 0 -0.1641 -0.1914 -0.6341 H 0 0 0 0 0 0 1.5420 -0.6116 -0.8439 H 0 0 0 0 0 0 -0.0547 -2.4718 -0.6455 H 0 0 0 0 0 0 -0.1460 -4.8898 -0.1971 H 0 0 0 0 0 0 1.5133 -4.2675 3.7152 H 0 0 0 0 0 0 0.0675 -0.2440 4.1106 H 0 0 0 0 0 0 4.1159 -3.2969 2.8735 H 0 0 0 0 0 0 7.4536 -2.3269 5.0743 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04623856 > 10.3232 > 0.000104647 > 1 > ZINC04623856-983 $$$$ ZINC04628455 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -3.7356 4.8637 -0.5571 C 0 0 0 0 0 0 -2.9742 3.6658 -0.2652 N 0 0 0 0 0 0 -3.4267 2.4043 -0.2571 C 0 0 0 0 0 0 -2.5169 1.4931 0.0511 N 0 0 0 0 0 0 -1.3553 2.2448 0.2738 C 0 0 0 0 0 0 -1.6258 3.5886 0.0704 C 0 0 0 0 0 0 -0.5945 5.0183 0.2081 S 0 0 0 0 0 0 -0.2700 5.0200 1.9320 C 0 0 0 0 0 0 0.6310 5.8652 2.4508 N 0 0 0 0 0 0 1.1667 6.5112 1.8941 H 0 0 0 0 0 0 0.6802 5.6266 3.8130 C 0 0 0 0 0 0 1.4153 6.1703 4.8807 C 0 0 0 0 0 0 1.1988 5.6689 6.1797 C 0 0 0 0 0 0 0.2570 4.6363 6.3952 C 0 0 0 0 0 0 -0.4737 4.0985 5.3161 C 0 0 0 0 0 0 -0.2740 4.5843 4.0084 C 0 0 0 0 0 0 -0.8680 4.2191 2.8124 N 0 0 0 0 0 0 0.0459 4.1545 7.6423 F 0 0 0 0 0 0 2.0917 6.3288 7.4997 Cl 0 0 0 0 0 0 -0.1111 1.6273 0.6540 N 0 3 0 0 0 0 -0.1260 0.4316 0.9337 O 0 0 0 0 0 0 0.9053 2.3162 0.6638 O 0 5 0 0 0 0 -3.7351 5.5181 0.3151 H 0 0 0 0 0 0 -3.2837 5.3900 -1.3983 H 0 0 0 0 0 0 -4.7653 4.6085 -0.8092 H 0 0 0 0 0 0 -4.4515 2.1453 -0.4826 H 0 0 0 0 0 0 2.1364 6.9571 4.7249 H 0 0 0 0 0 0 -1.1871 3.3100 5.4922 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC04628455 > -0.899544 > 0.000114985 > 1 > ZINC04628455-984 $$$$ ZINC04632727 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -7.1608 5.1124 1.0569 C 0 0 0 0 0 0 -7.1827 3.6165 0.8128 C 0 0 0 0 0 0 -8.3189 2.8918 0.7990 C 0 0 0 0 0 0 -8.2634 1.4524 0.5570 C 0 0 0 0 0 0 -9.2517 0.7239 0.5289 O 0 0 0 0 0 0 -7.0286 0.9439 0.3587 N 0 0 0 0 0 0 -6.9852 -0.0477 0.1915 H 0 0 0 0 0 0 -5.8269 1.6534 0.3638 C 0 0 0 0 0 0 -4.7285 1.0055 0.1552 N 0 0 0 0 0 0 -3.5851 1.8641 0.1904 N 0 0 0 0 0 0 -2.5012 1.2348 -0.0138 C 0 0 0 0 0 0 -1.1606 1.8597 -0.0355 C 0 0 0 0 0 0 -0.0177 1.0647 -0.2724 C 0 0 0 0 0 0 1.2656 1.6464 -0.2959 C 0 0 0 0 0 0 1.4225 3.0293 -0.0829 C 0 0 0 0 0 0 0.2862 3.8332 0.1550 C 0 0 0 0 0 0 -0.9944 3.2475 0.1775 C 0 0 0 0 0 0 0.4358 5.5336 0.4209 Cl 0 0 0 0 0 0 3.0090 3.7116 -0.1179 Cl 0 0 0 0 0 0 -5.9504 3.0191 0.6001 N 0 0 0 0 0 0 -5.1039 3.5701 0.6121 H 0 0 0 0 0 0 -7.7516 5.6265 0.2978 H 0 0 0 0 0 0 -7.5905 5.3410 2.0330 H 0 0 0 0 0 0 -6.1492 5.5189 1.0299 H 0 0 0 0 0 0 -9.2774 3.3611 0.9652 H 0 0 0 0 0 0 -2.5134 0.1539 -0.1906 H 0 0 0 0 0 0 -0.1183 0.0010 -0.4381 H 0 0 0 0 0 0 2.1353 1.0319 -0.4777 H 0 0 0 0 0 0 -1.8534 3.8762 0.3607 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 20 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 20 21 1 0 0 0 M END > ZINC04632727 > -26.6729 > 9.07774e-05 > 1 > ZINC04632727-985 $$$$