ZINC00013376 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 3.7095 2.1298 -0.2711 C 0 0 0 0 0 0 2.5360 1.6334 -0.8685 C 0 0 0 0 0 0 1.2874 1.9688 -0.3090 C 0 0 0 0 0 0 1.2824 2.7825 0.8434 C 0 0 0 0 0 0 2.4053 3.2570 1.4230 N 0 0 0 0 0 0 3.5906 2.9387 0.8708 C 0 0 0 0 0 0 0.0339 1.4448 -0.9206 C 0 0 0 0 0 0 0.0546 0.4693 -1.6711 O 0 0 0 0 0 0 -1.2267 2.1627 -0.6120 C 0 0 0 0 0 0 -1.3151 3.5334 -0.9608 C 0 0 0 0 0 0 -2.5107 4.2093 -0.6876 C 0 0 0 0 0 0 -3.5858 3.5775 -0.1012 C 0 0 0 0 0 0 -3.5311 2.2225 0.2648 C 0 0 0 0 0 0 -2.3342 1.5058 0.0041 C 0 0 0 0 0 0 -2.2249 -0.1560 0.4923 Cl 0 0 0 0 0 0 -4.8830 1.4727 1.0416 Cl 0 0 0 0 0 0 -4.6021 4.4666 0.0479 O 0 0 0 0 0 0 -4.1895 5.6375 -0.6247 C 0 0 1 0 0 0 -4.3468 6.5020 0.0184 H 0 0 0 0 0 0 -2.8149 5.5096 -0.9197 O 0 0 0 0 0 0 -5.0069 5.7923 -1.9823 C 0 0 0 0 0 0 -4.8670 4.8784 -2.8281 O 0 0 0 0 0 0 4.6813 1.8952 -0.6793 H 0 0 0 0 0 0 2.6003 1.0071 -1.7473 H 0 0 0 0 0 0 0.3610 3.0603 1.3341 H 0 0 0 0 0 0 4.4698 3.3364 1.3559 H 0 0 0 0 0 0 -0.4985 4.0549 -1.4389 H 0 0 0 0 0 0 -5.7052 6.8259 -2.0828 O 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 7 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 26 1 0 0 0 7 8 2 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 20 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 13 16 1 0 0 0 14 15 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 21 22 2 0 0 0 21 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC00013376 > 18_R_17_20_21_19 > 15.5597 > 0.000115482 > 1 > 18_R_17_20_21_19 > 18_R_17_20_21_19 > ZINC00013376-0 $$$$ ZINC00013378 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 1.0974 1.0356 -0.1197 C 0 0 0 0 0 0 1.2329 1.7401 1.0866 C 0 0 0 0 0 0 0.1561 2.5243 1.5295 C 0 0 0 0 0 0 -0.9990 2.6341 0.8507 N 0 0 0 0 0 0 -1.1481 1.9471 -0.3085 C 0 0 0 0 0 0 -0.1087 1.1432 -0.8289 C 0 0 0 0 0 0 -2.4351 2.0687 -1.0693 C 0 0 0 0 0 0 -2.5083 1.7704 -2.2644 O 0 0 0 0 0 0 -3.6091 2.6087 -0.3408 C 0 0 0 0 0 0 -4.1778 3.8187 -0.8091 C 0 0 0 0 0 0 -5.2736 4.3461 -0.1135 C 0 0 0 0 0 0 -5.8028 3.7175 0.9929 C 0 0 0 0 0 0 -5.2723 2.5099 1.4759 C 0 0 0 0 0 0 -4.1662 1.9422 0.7921 C 0 0 0 0 0 0 -3.5323 0.4203 1.3388 Cl 0 0 0 0 0 0 -5.9562 1.7526 2.8734 Cl 0 0 0 0 0 0 -6.8442 4.4477 1.4705 O 0 0 0 0 0 0 -7.0573 5.4757 0.5267 C 0 0 1 0 0 0 -7.1192 6.4334 1.0409 H 0 0 0 0 0 0 -5.9612 5.4876 -0.3631 O 0 0 0 0 0 0 -8.3961 5.1891 -0.2864 C 0 0 0 0 0 0 -9.2670 6.0866 -0.2351 O 0 0 0 0 0 0 1.9042 0.4231 -0.4948 H 0 0 0 0 0 0 2.1428 1.6834 1.6646 H 0 0 0 0 0 0 0.2262 3.0821 2.4517 H 0 0 0 0 0 0 -0.2460 0.6138 -1.7618 H 0 0 0 0 0 0 -3.7868 4.3314 -1.6758 H 0 0 0 0 0 0 -8.4540 4.1030 -0.9086 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC00013378 > 18_R_17_20_21_19 > 29.1451 > 9.15985e-05 > 1 > 18_R_17_20_21_19 > 18_R_17_20_21_19 > ZINC00013378-1 $$$$ ZINC00032625 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.0954 -1.3967 4.0680 C 0 0 0 0 0 0 -1.7017 0.0618 3.9093 C 0 0 0 0 0 0 -0.6973 0.5605 4.7733 C 0 0 0 0 0 0 -0.2657 1.8965 4.6876 C 0 0 0 0 0 0 -0.8606 2.7447 3.7416 C 0 0 0 0 0 0 -1.8784 2.2830 2.8977 C 0 0 0 0 0 0 -2.2965 0.9255 2.9393 C 0 0 0 0 0 0 -3.5330 0.3383 1.7277 S 0 0 0 0 0 0 -4.7570 1.1445 1.8488 O 0 0 0 0 0 0 -3.6147 -1.1304 1.6910 O 0 0 0 0 0 0 -2.8671 0.7702 0.1980 N 0 0 0 0 0 0 -1.5610 0.7748 -0.1094 C 0 0 0 0 0 0 -0.7785 -0.3932 -0.0039 C 0 0 0 0 0 0 0.6080 -0.3328 -0.2491 C 0 0 0 0 0 0 1.2150 0.8999 -0.5681 C 0 0 0 0 0 0 0.4365 2.0738 -0.6638 C 0 0 0 0 0 0 -0.9564 1.9900 -0.4786 C 0 0 0 0 0 0 1.0749 3.4105 -0.9105 C 0 0 0 0 0 0 0.3637 4.4360 -0.8003 O 0 0 0 0 0 0 -2.3783 3.1990 2.0582 N 0 0 0 0 0 0 -1.4121 4.5579 2.3010 S 0 0 0 0 0 0 -0.4725 4.0128 3.5874 N 0 0 0 0 0 0 -1.7629 -1.9764 3.2063 H 0 0 0 0 0 0 -1.6443 -1.8397 4.9557 H 0 0 0 0 0 0 -3.1763 -1.4978 4.1691 H 0 0 0 0 0 0 -0.2337 -0.0884 5.5017 H 0 0 0 0 0 0 0.5209 2.2624 5.3317 H 0 0 0 0 0 0 -3.3282 1.6046 -0.1249 H 0 0 0 0 0 0 -1.2368 -1.3312 0.2740 H 0 0 0 0 0 0 1.2127 -1.2229 -0.1685 H 0 0 0 0 0 0 2.2831 0.9671 -0.7218 H 0 0 0 0 0 0 -1.5370 2.8979 -0.5564 H 0 0 0 0 0 0 2.2937 3.4540 -1.1859 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 22 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 20 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 M CHG 1 33 -1 M END > ZINC00032625 > -5.66597 > 0.000128449 > 1 > ZINC00032625-2 $$$$ ZINC00038224 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -0.0100 0.0464 0.0113 C 0 0 0 0 0 0 -0.0167 1.4562 0.0115 C 0 0 0 0 0 0 1.1949 2.1819 0.0063 C 0 0 0 0 0 0 2.4157 1.4721 -0.0112 C 0 0 0 0 0 0 2.4274 0.0623 -0.0115 C 0 0 0 0 0 0 1.2134 -0.6559 0.0093 C 0 0 0 0 0 0 1.2235 -2.1714 0.0399 C 0 0 0 0 0 0 1.2128 -2.8368 -1.6476 S 0 0 0 0 0 0 1.2260 -4.5959 -1.4849 C 0 0 0 0 0 0 1.2225 -5.4698 -2.5959 C 0 0 0 0 0 0 1.2346 -6.8461 -2.2551 C 0 0 0 0 0 0 1.2288 -7.5080 -3.4663 N 0 0 0 0 0 0 1.2342 -8.5009 -3.6187 H 0 0 0 0 0 0 1.2144 -6.5521 -4.4106 C 0 0 0 0 0 0 1.2096 -5.2950 -3.9759 N 0 0 0 0 0 0 1.2488 -7.3877 -1.0123 N 0 0 0 0 0 0 1.2503 -6.4326 -0.0774 C 0 0 0 0 0 0 1.2400 -5.1077 -0.2329 N 0 0 0 0 0 0 1.1852 3.6880 0.0212 C 0 0 0 0 0 0 0.0836 4.2826 0.0407 O 0 0 0 0 0 0 -0.9476 -0.4881 0.0156 H 0 0 0 0 0 0 -0.9503 2.0006 0.0184 H 0 0 0 0 0 0 3.3421 2.0285 -0.0217 H 0 0 0 0 0 0 3.3718 -0.4600 -0.0247 H 0 0 0 0 0 0 2.1083 -2.5290 0.5671 H 0 0 0 0 0 0 0.3531 -2.5405 0.5828 H 0 0 0 0 0 0 1.2070 -6.7818 -5.4679 H 0 0 0 0 0 0 1.2613 -6.7802 0.9457 H 0 0 0 0 0 0 2.2793 4.2969 0.0202 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC00038224 > -41.8161 > 0.000169864 > 1 > ZINC00038224-3 $$$$ ZINC00038224 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -0.0098 0.0343 0.0598 C 0 0 0 0 0 0 -0.0167 1.4428 0.0049 C 0 0 0 0 0 0 1.1947 2.1675 -0.0337 C 0 0 0 0 0 0 2.4159 1.4584 -0.0175 C 0 0 0 0 0 0 2.4280 0.0499 0.0373 C 0 0 0 0 0 0 1.2139 -0.6671 0.0800 C 0 0 0 0 0 0 1.2241 -2.1814 0.1313 C 0 0 0 0 0 0 1.2137 -2.8424 -1.5571 S 0 0 0 0 0 0 1.2266 -4.5980 -1.4119 C 0 0 0 0 0 0 1.2226 -5.4209 -2.5355 C 0 0 0 0 0 0 1.2337 -6.8200 -2.3202 C 0 0 0 0 0 0 1.2280 -7.4989 -3.5329 N 0 0 0 0 0 0 1.1999 -4.3882 -4.4266 H 0 0 0 0 0 0 1.2140 -6.5006 -4.4164 C 0 0 0 0 0 0 1.2100 -5.2567 -3.9095 N 0 0 0 0 0 0 1.2475 -7.3732 -1.1089 N 0 0 0 0 0 0 1.2499 -6.4758 -0.1166 C 0 0 0 0 0 0 1.2405 -5.1416 -0.1854 N 0 0 0 0 0 0 1.1845 3.6721 -0.0948 C 0 0 0 0 0 0 0.0824 4.2658 -0.1092 O 0 0 0 0 0 0 -0.9475 -0.4996 0.0818 H 0 0 0 0 0 0 -0.9504 1.9870 -0.0112 H 0 0 0 0 0 0 3.3421 2.0145 -0.0508 H 0 0 0 0 0 0 3.3727 -0.4720 0.0419 H 0 0 0 0 0 0 2.1094 -2.5367 0.6594 H 0 0 0 0 0 0 0.3529 -2.5480 0.6746 H 0 0 0 0 0 0 1.2063 -6.6892 -5.4818 H 0 0 0 0 0 0 1.2610 -6.8885 0.8817 H 0 0 0 0 0 0 2.2785 4.2799 -0.1294 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 27 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC00038224 > -71.1837 > 0.000107771 > 1 > ZINC00038224-4 $$$$ ZINC00040611 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.6655 -1.9300 -0.0332 C 0 0 0 0 0 0 0.5449 -0.4560 -0.2043 C 0 0 0 0 0 0 1.1394 0.1983 -1.2067 N 0 0 0 0 0 0 0.8869 1.5619 -1.1635 N 0 0 0 0 0 0 0.1081 1.9029 -0.1298 C 0 0 0 0 0 0 -0.3856 0.5591 0.8890 S 0 0 0 0 0 0 -0.4215 3.5393 0.2457 S 0 0 0 0 0 0 0.3898 4.4398 -1.1237 C 0 0 0 0 0 0 0.1529 5.9514 -1.1374 C 0 0 0 0 0 0 0.6699 6.6162 -2.0313 O 0 0 0 0 0 0 -0.6172 6.4430 -0.1513 N 0 0 0 0 0 0 -1.0333 7.7723 0.1337 C 0 0 0 0 0 0 -0.6788 8.9060 -0.6373 C 0 0 0 0 0 0 -1.1441 10.1858 -0.2705 C 0 0 0 0 0 0 -1.9661 10.3590 0.8640 C 0 0 0 0 0 0 -2.3166 9.2270 1.6289 C 0 0 0 0 0 0 -1.8552 7.9465 1.2677 C 0 0 0 0 0 0 -2.4619 11.7261 1.2541 C 0 0 0 0 0 0 -3.1886 11.8321 2.2680 O 0 0 0 0 0 0 0.2730 -2.4392 -0.9134 H 0 0 0 0 0 0 1.7127 -2.2044 0.0938 H 0 0 0 0 0 0 0.1066 -2.2592 0.8424 H 0 0 0 0 0 0 1.4657 4.2683 -1.0784 H 0 0 0 0 0 0 0.0415 4.0360 -2.0749 H 0 0 0 0 0 0 -0.9505 5.7387 0.4892 H 0 0 0 0 0 0 -0.0540 8.8303 -1.5128 H 0 0 0 0 0 0 -0.8753 11.0529 -0.8569 H 0 0 0 0 0 0 -2.9459 9.3590 2.4976 H 0 0 0 0 0 0 -2.1440 7.1040 1.8769 H 0 0 0 0 0 0 -2.1319 12.7088 0.5533 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC00040611 > -11.1878 > 0.000113283 > 1 > ZINC00040611-5 $$$$ ZINC00073699 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.8597 -0.3077 5.1715 C 0 0 0 0 0 0 2.8489 -1.2103 4.7442 O 0 0 0 0 0 0 2.2284 -0.9494 3.5434 C 0 0 0 0 0 0 1.0203 -1.6309 3.2856 C 0 0 0 0 0 0 0.3067 -1.4057 2.0914 C 0 0 0 0 0 0 0.8163 -0.5044 1.1387 C 0 0 0 0 0 0 2.0312 0.1670 1.3688 C 0 0 0 0 0 0 2.7340 -0.0494 2.5705 C 0 0 0 0 0 0 -0.1097 -0.1581 -0.3573 S 0 0 0 0 0 0 -1.3961 -0.8713 -0.3317 O 0 0 0 0 0 0 0.7906 -0.2395 -1.5165 O 0 0 0 0 0 0 -0.4845 1.5120 -0.2013 N 0 0 0 0 0 0 -0.7541 2.1526 0.9459 C 0 0 0 0 0 0 -1.7973 1.7195 1.7883 C 0 0 0 0 0 0 -2.0276 2.3744 3.0120 C 0 0 0 0 0 0 -1.2110 3.4529 3.4040 C 0 0 0 0 0 0 -0.1555 3.8952 2.5616 C 0 0 0 0 0 0 0.0470 3.2446 1.3266 C 0 0 0 0 0 0 0.7657 5.0221 2.9537 C 0 0 0 0 0 0 0.5609 5.5995 4.0484 O 0 0 0 0 0 0 -1.4497 4.0537 4.6053 O 0 0 0 0 0 0 4.1501 -0.5498 6.1936 H 0 0 0 0 0 0 4.7514 -0.3858 4.5486 H 0 0 0 0 0 0 3.5047 0.7244 5.1659 H 0 0 0 0 0 0 0.6280 -2.3147 4.0236 H 0 0 0 0 0 0 -0.6322 -1.9064 1.9073 H 0 0 0 0 0 0 2.4014 0.8675 0.6347 H 0 0 0 0 0 0 3.6519 0.4968 2.7260 H 0 0 0 0 0 0 0.0731 2.0571 -0.8380 H 0 0 0 0 0 0 -2.4213 0.8854 1.5027 H 0 0 0 0 0 0 -2.8253 2.0461 3.6606 H 0 0 0 0 0 0 0.8563 3.5838 0.6957 H 0 0 0 0 0 0 -0.7717 4.7495 4.6615 H 0 0 0 0 0 0 1.7055 5.3306 2.1876 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 21 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC00073699 > -20.4398 > 9.297e-05 > 1 > ZINC00073699-6 $$$$ ZINC00086130 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.2459 1.8874 -1.3339 C 0 0 0 0 0 0 0.3138 0.9067 -0.9489 C 0 0 0 0 0 0 -0.7311 1.2421 -0.0680 C 0 0 0 0 0 0 -0.8534 2.5583 0.4285 C 0 0 0 0 0 0 0.0869 3.5455 0.0501 C 0 0 0 0 0 0 1.1316 3.1996 -0.8365 C 0 0 0 0 0 0 -0.0816 4.9108 0.5787 C 0 0 0 0 0 0 0.8272 5.8143 0.9974 C 0 0 0 0 0 0 2.2607 5.6866 1.1552 C 0 0 0 0 0 0 3.0273 4.7489 0.9440 O 0 0 0 0 0 0 2.6281 6.8808 1.6272 N 0 0 0 0 0 0 1.6184 7.7567 1.8056 C 0 0 0 0 0 0 1.7280 9.3082 2.3763 S 0 0 0 0 0 0 0.5188 7.0885 1.4211 N 0 0 0 0 0 0 -1.8461 2.8779 1.3244 O 0 0 0 0 0 0 -3.1877 2.7360 0.8467 C 0 0 0 0 0 0 -3.6565 3.9671 0.0573 C 0 0 0 0 0 0 -3.5127 5.0913 0.5906 O 0 0 0 0 0 0 2.0452 1.6382 -2.0156 H 0 0 0 0 0 0 0.3956 -0.1004 -1.3291 H 0 0 0 0 0 0 -1.4402 0.4866 0.2339 H 0 0 0 0 0 0 1.8412 3.9447 -1.1604 H 0 0 0 0 0 0 -1.1084 5.2446 0.5660 H 0 0 0 0 0 0 3.5797 7.1162 1.8477 H 0 0 0 0 0 0 -0.4239 7.4549 1.4402 H 0 0 0 0 0 0 -3.3247 1.8369 0.2457 H 0 0 0 0 0 0 -3.8433 2.6298 1.7103 H 0 0 0 0 0 0 -4.1651 3.7636 -1.0668 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC00086130 > 10.7511 > 0.000101849 > 1 > ZINC00086130-7 $$$$ ZINC00092142 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -5.6262 4.1605 -4.7830 C 0 0 0 0 0 0 -4.7617 4.2489 -3.5428 C 0 0 0 0 0 0 -5.1033 3.5112 -2.3892 C 0 0 0 0 0 0 -4.2959 3.5891 -1.2370 C 0 0 0 0 0 0 -3.1456 4.4024 -1.2419 C 0 0 0 0 0 0 -2.8077 5.1518 -2.3859 C 0 0 0 0 0 0 -3.6153 5.0722 -3.5378 C 0 0 0 0 0 0 -2.1249 4.4793 0.2308 S 0 0 0 0 0 0 -3.0432 4.6192 1.3735 O 0 0 0 0 0 0 -1.0772 5.4927 0.0294 O 0 0 0 0 0 0 -1.3751 2.8473 0.3251 C 0 0 0 0 0 0 -2.0180 1.8767 1.1229 C 0 0 0 0 0 0 -1.4912 0.5739 1.2092 C 0 0 0 0 0 0 -0.3189 0.2311 0.5029 C 0 0 0 0 0 0 0.3250 1.2110 -0.2833 C 0 0 0 0 0 0 -0.1994 2.5161 -0.3883 C 0 0 0 0 0 0 0.4765 3.4845 -1.2532 N 0 3 0 0 0 0 1.5996 3.8556 -0.9303 O 0 0 0 0 0 0 -0.0965 3.8182 -2.2849 O 0 5 0 0 0 0 0.2334 -1.1639 0.5746 C 0 0 0 0 0 0 1.2639 -1.4267 -0.0820 O 0 0 0 0 0 0 -6.4067 4.9209 -4.7529 H 0 0 0 0 0 0 -5.0309 4.3129 -5.6838 H 0 0 0 0 0 0 -6.1009 3.1816 -4.8572 H 0 0 0 0 0 0 -5.9818 2.8819 -2.3822 H 0 0 0 0 0 0 -4.5515 3.0301 -0.3484 H 0 0 0 0 0 0 -1.9255 5.7763 -2.3764 H 0 0 0 0 0 0 -3.3454 5.6423 -4.4151 H 0 0 0 0 0 0 -2.9140 2.1291 1.6703 H 0 0 0 0 0 0 -1.9787 -0.1785 1.8146 H 0 0 0 0 0 0 1.2227 0.9451 -0.8244 H 0 0 0 0 0 0 -0.3664 -2.0065 1.2765 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 3 17 1 19 -1 32 -1 M END > ZINC00092142 > -14.6217 > 8.58317e-05 > 1 > ZINC00092142-8 $$$$ ZINC00100303 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.0436 4.2540 0.0742 C 0 0 0 0 0 0 -2.7292 3.5487 0.0763 C 0 0 0 0 0 0 -2.3772 2.2671 -0.2724 C 0 0 0 0 0 0 -0.9628 2.1412 -0.0653 C 0 0 0 0 0 0 0.0465 1.1563 -0.2002 C 0 0 0 0 0 0 1.3984 1.4396 0.0926 C 0 0 0 0 0 0 1.7670 2.7228 0.5561 C 0 0 0 0 0 0 0.7872 3.7216 0.7133 C 0 0 0 0 0 0 -0.5479 3.4150 0.4006 C 0 0 0 0 0 0 -1.6326 4.2674 0.4886 O 0 0 0 0 0 0 2.3225 0.4825 -0.0823 N 0 0 0 0 0 0 3.8121 0.6201 -0.9336 S 0 0 0 0 0 0 4.6898 1.4585 -0.1021 O 0 0 0 0 0 0 4.1804 -0.7568 -1.2924 O 0 0 0 0 0 0 3.3415 1.5121 -2.4154 C 0 0 0 0 0 0 2.6202 0.8454 -3.4252 C 0 0 0 0 0 0 2.2324 1.5485 -4.5845 C 0 0 0 0 0 0 2.5681 2.9098 -4.7283 C 0 0 0 0 0 0 3.2848 3.5736 -3.7124 C 0 0 0 0 0 0 3.6718 2.8752 -2.5503 C 0 0 0 0 0 0 2.2073 3.5813 -5.8462 F 0 0 0 0 0 0 -3.2232 1.1595 -0.7818 C 0 0 0 0 0 0 -2.6922 0.0647 -1.0694 O 0 0 0 0 0 0 -4.7524 3.7322 0.7172 H 0 0 0 0 0 0 -3.9503 5.2816 0.4228 H 0 0 0 0 0 0 -4.4641 4.2649 -0.9314 H 0 0 0 0 0 0 -0.2779 0.1881 -0.5575 H 0 0 0 0 0 0 2.7971 2.9404 0.8018 H 0 0 0 0 0 0 1.0413 4.7061 1.0693 H 0 0 0 0 0 0 1.9447 -0.4488 -0.1568 H 0 0 0 0 0 0 2.3609 -0.1956 -3.2975 H 0 0 0 0 0 0 1.6719 1.0484 -5.3606 H 0 0 0 0 0 0 3.5309 4.6186 -3.8268 H 0 0 0 0 0 0 4.2134 3.3750 -1.7608 H 0 0 0 0 0 0 -4.4499 1.3542 -0.9167 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC00100303 > -30.1854 > 9.01304e-05 > 1 > ZINC00100303-9 $$$$ ZINC00125857 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.4056 6.1557 -1.0238 C 0 0 0 0 0 0 0.2414 5.3905 -1.2261 C 0 0 0 0 0 0 0.2107 4.0373 -0.8351 C 0 0 0 0 0 0 1.3434 3.4334 -0.2412 C 0 0 0 0 0 0 2.5044 4.2135 -0.0356 C 0 0 0 0 0 0 2.5363 5.5665 -0.4270 C 0 0 0 0 0 0 1.2986 2.0669 0.1489 N 0 0 0 0 0 0 2.3208 1.1312 0.2436 C 0 0 0 0 0 0 1.7479 -0.0268 0.6518 C 0 0 0 0 0 0 0.3646 0.2164 0.7977 C 0 0 0 0 0 0 0.1025 1.4855 0.4845 N 0 0 0 0 0 0 2.5568 -1.2555 0.8560 C 0 0 0 0 0 0 2.0708 -2.3210 1.2288 O 0 0 0 0 0 0 3.8585 -1.0606 0.5870 N 0 0 0 0 0 0 4.4969 -1.8340 0.6951 H 0 0 0 0 0 0 4.3751 0.1796 0.1588 C 0 0 0 0 0 0 3.6763 1.2698 -0.0256 N 0 0 0 0 0 0 5.8741 0.1525 -0.0796 C 0 0 0 0 0 0 6.5790 -1.1957 0.2067 C 0 0 0 0 0 0 8.0789 -1.1250 -0.0501 C 0 0 0 0 0 0 8.5640 -0.0377 -0.4283 O 0 0 0 0 0 0 1.4316 7.1930 -1.3242 H 0 0 0 0 0 0 -0.6295 5.8381 -1.6816 H 0 0 0 0 0 0 -0.6859 3.4563 -0.9951 H 0 0 0 0 0 0 3.3787 3.7838 0.4298 H 0 0 0 0 0 0 3.4315 6.1496 -0.2671 H 0 0 0 0 0 0 -0.4269 -0.4533 1.1008 H 0 0 0 0 0 0 6.0618 0.4418 -1.1148 H 0 0 0 0 0 0 6.3308 0.9311 0.5334 H 0 0 0 0 0 0 6.4486 -1.4959 1.2463 H 0 0 0 0 0 0 6.1849 -1.9895 -0.4277 H 0 0 0 0 0 0 8.7097 -2.1828 0.1449 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC00125857 > -48.1901 > 0.000108621 > 1 > ZINC00125857-10 $$$$ ZINC00125857 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.3078 5.9106 -0.0300 C 0 0 0 0 0 0 1.1316 5.4610 -0.6602 C 0 0 0 0 0 0 0.8012 4.0915 -0.6410 C 0 0 0 0 0 0 1.6464 3.1611 0.0045 C 0 0 0 0 0 0 2.8177 3.6226 0.6477 C 0 0 0 0 0 0 3.1489 4.9915 0.6259 C 0 0 0 0 0 0 1.3141 1.7828 0.0067 N 0 0 0 0 0 0 2.1396 0.6734 -0.0255 C 0 0 0 0 0 0 1.3614 -0.4163 -0.0021 C 0 0 0 0 0 0 0.0220 0.0344 0.0261 C 0 0 0 0 0 0 0.0051 1.3722 0.0215 N 0 0 0 0 0 0 1.9875 -1.7801 -0.0206 C 0 0 0 0 0 0 1.2597 -2.7714 -0.0008 O 0 0 0 0 0 0 3.3978 -1.8205 -0.0584 N 0 0 0 0 0 0 4.1087 1.3906 -0.1322 H 0 0 0 0 0 0 4.0718 -0.6968 -0.0869 C 0 0 0 0 0 0 3.5107 0.5775 -0.0844 N 0 0 0 0 0 0 5.5917 -0.7028 -0.1228 C 0 0 0 0 0 0 6.2441 0.6957 0.0235 C 0 0 0 0 0 0 7.7670 0.6482 0.0273 C 0 0 0 0 0 0 8.3326 -0.4465 -0.1757 O 0 0 0 0 0 0 2.5649 6.9600 -0.0466 H 0 0 0 0 0 0 0.4828 6.1643 -1.1610 H 0 0 0 0 0 0 -0.1005 3.7499 -1.1287 H 0 0 0 0 0 0 3.4661 2.9381 1.1746 H 0 0 0 0 0 0 4.0500 5.3340 1.1150 H 0 0 0 0 0 0 -0.8992 -0.5293 0.0442 H 0 0 0 0 0 0 5.9577 -1.3554 0.6716 H 0 0 0 0 0 0 5.9183 -1.1599 -1.0580 H 0 0 0 0 0 0 5.9584 1.3502 -0.7993 H 0 0 0 0 0 0 5.9408 1.1692 0.9572 H 0 0 0 0 0 0 8.3340 1.7414 0.2307 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC00125857 > -41.3327 > 0.000118883 > 1 > ZINC00125857-11 $$$$ ZINC00125857 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.9504 6.0905 -0.4196 C 0 0 0 0 0 0 0.7008 5.5235 -0.7326 C 0 0 0 0 0 0 0.5010 4.1358 -0.5926 C 0 0 0 0 0 0 1.5483 3.2970 -0.1407 C 0 0 0 0 0 0 2.7972 3.8809 0.1767 C 0 0 0 0 0 0 2.9977 5.2678 0.0355 C 0 0 0 0 0 0 1.3325 1.8968 0.0023 N 0 0 0 0 0 0 2.2553 0.8537 -0.1198 C 0 0 0 0 0 0 1.5017 -0.3154 0.1270 C 0 0 0 0 0 0 0.1667 0.1342 0.3651 C 0 0 0 0 0 0 0.0740 1.4390 0.2847 N 0 0 0 0 0 0 2.2301 -1.5136 0.0668 C 0 0 0 0 0 0 1.6332 -2.7172 0.2908 O 0 0 0 0 0 0 3.5382 -1.4753 -0.2087 N 0 0 0 0 0 0 0.7994 -2.6230 0.7133 H 0 0 0 0 0 0 4.1343 -0.3039 -0.4296 C 0 0 0 0 0 0 3.5773 0.9047 -0.4106 N 0 0 0 0 0 0 5.6289 -0.3381 -0.6404 C 0 0 0 0 0 0 6.3784 -0.1659 0.6886 C 0 0 0 0 0 0 7.8849 -0.1089 0.4873 C 0 0 0 0 0 0 8.3407 -0.2854 -0.6640 O 0 0 0 0 0 0 2.1078 7.1538 -0.5286 H 0 0 0 0 0 0 -0.1056 6.1510 -1.0820 H 0 0 0 0 0 0 -0.4622 3.7142 -0.8395 H 0 0 0 0 0 0 3.6172 3.2726 0.5319 H 0 0 0 0 0 0 3.9607 5.6948 0.2766 H 0 0 0 0 0 0 -0.7158 -0.4478 0.5851 H 0 0 0 0 0 0 5.9138 -1.2801 -1.1109 H 0 0 0 0 0 0 5.9132 0.4509 -1.3382 H 0 0 0 0 0 0 6.0680 0.7567 1.1772 H 0 0 0 0 0 0 6.1458 -0.9874 1.3646 H 0 0 0 0 0 0 8.5664 0.1170 1.5089 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC00125857 > -125.1 > 0.000112108 > 1 > ZINC00125857-12 $$$$ ZINC00134005 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.4102 -0.6919 3.9935 C 0 0 0 0 0 0 0.6933 -0.0627 4.5951 C 0 0 0 0 0 0 1.2299 1.1056 4.0249 C 0 0 0 0 0 0 0.6691 1.6654 2.8582 C 0 0 0 0 0 0 -0.4439 1.0235 2.2408 C 0 0 0 0 0 0 -0.9716 -0.1521 2.8214 C 0 0 0 0 0 0 -1.0900 1.5355 0.9662 C 0 0 0 0 0 0 -0.3065 1.1217 -0.2910 C 0 0 0 0 0 0 -0.3432 2.1721 -1.2305 O 0 0 0 0 0 0 1.4896 3.2087 2.2300 S 0 0 1 0 0 0 1.0217 3.4645 0.7900 O 0 0 0 0 0 0 0.5889 4.4021 3.3012 C 0 0 0 0 0 0 -0.6178 4.9317 2.7935 C 0 0 0 0 0 0 -1.3903 5.8195 3.5643 C 0 0 0 0 0 0 -0.9551 6.1851 4.8500 C 0 0 0 0 0 0 0.2583 5.6755 5.3513 C 0 0 0 0 0 0 1.0588 4.7915 4.5888 C 0 0 0 0 0 0 2.3662 4.3177 5.1802 C 0 0 0 0 0 0 3.2338 3.7871 4.4533 O 0 0 0 0 0 0 -0.8239 -1.5882 4.4312 H 0 0 0 0 0 0 1.1331 -0.4663 5.4955 H 0 0 0 0 0 0 2.0809 1.5816 4.4927 H 0 0 0 0 0 0 -1.8152 -0.6497 2.3663 H 0 0 0 0 0 0 -1.1956 2.6143 1.0418 H 0 0 0 0 0 0 -2.1142 1.1698 0.8904 H 0 0 0 0 0 0 -0.6947 0.1951 -0.7142 H 0 0 0 0 0 0 0.7437 0.9483 -0.0498 H 0 0 0 0 0 0 0.1406 2.8885 -0.8193 H 0 0 0 0 0 0 -0.9477 4.6585 1.8041 H 0 0 0 0 0 0 -2.3130 6.2170 3.1695 H 0 0 0 0 0 0 -1.5407 6.8630 5.4525 H 0 0 0 0 0 0 0.5978 5.9700 6.3346 H 0 0 0 0 0 0 2.5537 4.4777 6.4062 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC00134005 > 10_R_11_12_4 > 5.74559 > 9.46781e-05 > 1 > 10_R_11_12_4 > 10_R_11_12_4 > ZINC00134005-13 $$$$ ZINC00194782 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.0306 6.7481 -3.6209 C 0 0 0 0 0 0 -0.3367 7.4571 -2.4441 C 0 0 0 0 0 0 -0.3473 6.7926 -1.2024 C 0 0 0 0 0 0 -0.0518 5.4130 -1.1238 C 0 0 0 0 0 0 0.2519 4.7081 -2.3139 C 0 0 0 0 0 0 0.2633 5.3734 -3.5547 C 0 0 0 0 0 0 -0.0741 4.7150 0.2405 C 0 0 1 0 0 0 -0.1679 5.4674 1.0243 H 0 0 0 0 0 0 -1.2862 3.7744 0.3699 C 0 0 0 0 0 0 -2.4128 4.2367 0.5512 O 0 0 0 0 0 0 -1.0956 2.4604 0.2515 N 0 0 0 0 0 0 0.1637 1.8908 0.1515 C 0 0 0 0 0 0 1.2722 2.5531 0.2920 N 0 0 0 0 0 0 1.2368 3.9273 0.5164 C 0 0 0 0 0 0 2.2245 4.5689 0.8728 O 0 0 0 0 0 0 -0.0512 0.1266 -0.1654 S 0 0 0 0 0 0 1.6788 -0.4253 -0.2563 C 0 0 0 0 0 0 1.9424 -1.9043 -0.5066 C 0 0 0 0 0 0 0.9706 -2.6895 -0.4577 O 0 0 0 0 0 0 -0.0220 7.2569 -4.5736 H 0 0 0 0 0 0 -0.5653 8.5115 -2.4929 H 0 0 0 0 0 0 -0.5890 7.3482 -0.3079 H 0 0 0 0 0 0 0.4819 3.6522 -2.2858 H 0 0 0 0 0 0 0.4990 4.8251 -4.4553 H 0 0 0 0 0 0 -1.9025 1.8575 0.2577 H 0 0 0 0 0 0 2.1788 0.1350 -1.0454 H 0 0 0 0 0 0 2.1760 -0.1635 0.6766 H 0 0 0 0 0 0 3.1264 -2.2277 -0.7406 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC00194782 > 7_S_14_9_4_8 > -13.395 > 0.000152174 > 1 > 7_S_14_9_4_8 > 7_S_14_9_4_8 > ZINC00194782-14 $$$$ ZINC00198217 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.2895 2.7192 -3.4171 C 0 0 0 0 0 0 -0.9765 3.1034 -3.0818 C 0 0 0 0 0 0 -0.3190 2.4936 -1.9953 C 0 0 0 0 0 0 -0.9731 1.4964 -1.2406 C 0 0 0 0 0 0 -2.2877 1.1142 -1.5800 C 0 0 0 0 0 0 -2.9448 1.7248 -2.6654 C 0 0 0 0 0 0 -0.2735 0.8405 -0.0635 C 0 0 0 0 0 0 -0.6807 1.4467 1.1919 N 0 0 0 0 0 0 -0.2288 2.6079 1.7088 C 0 0 0 0 0 0 -0.7451 2.9640 2.8874 N 0 0 0 0 0 0 -1.6331 1.9238 3.1358 C 0 0 0 0 0 0 -1.6076 1.0051 2.1299 C 0 0 0 0 0 0 -2.4560 -0.1921 2.1416 C 0 0 0 0 0 0 -2.4506 -1.0329 1.2417 O 0 0 0 0 0 0 -3.2328 -0.2621 3.2425 N 0 0 0 0 0 0 -3.8943 -1.0281 3.3101 H 0 0 0 0 0 0 -3.2180 0.7057 4.2731 C 0 0 0 0 0 0 -2.4671 1.7763 4.2535 N 0 0 0 0 0 0 -4.0902 0.3862 5.2887 N 0 0 0 0 0 0 -5.4251 0.9304 5.2787 C 0 0 0 0 0 0 -6.2815 -0.2683 4.8931 C 0 0 0 0 0 0 -5.6287 -1.3351 4.7401 O 0 0 0 0 0 0 -2.7967 3.1891 -4.2468 H 0 0 0 0 0 0 -0.4756 3.8692 -3.6555 H 0 0 0 0 0 0 0.6858 2.7979 -1.7414 H 0 0 0 0 0 0 -2.7981 0.3555 -1.0020 H 0 0 0 0 0 0 -3.9542 1.4309 -2.9147 H 0 0 0 0 0 0 -0.4771 -0.2294 -0.0502 H 0 0 0 0 0 0 0.8072 0.9436 -0.1637 H 0 0 0 0 0 0 0.5090 3.2139 1.2042 H 0 0 0 0 0 0 -4.5437 -0.5643 5.1643 H 0 0 0 0 0 0 -5.7080 1.2914 6.2666 H 0 0 0 0 0 0 -5.5516 1.7365 4.5546 H 0 0 0 0 0 0 -7.5044 -0.1112 4.7450 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC00198217 > -72.1645 > 9.85352e-05 > 1 > ZINC00198217-15 $$$$ ZINC00198217 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.0941 2.8535 -3.6266 C 0 0 0 0 0 0 0.9073 2.4097 -2.5659 C 0 0 0 0 0 0 0.3428 1.6772 -1.5038 C 0 0 0 0 0 0 -1.0380 1.3879 -1.5000 C 0 0 0 0 0 0 -1.8496 1.8297 -2.5660 C 0 0 0 0 0 0 -1.2837 2.5621 -3.6275 C 0 0 0 0 0 0 -1.6549 0.6273 -0.3389 C 0 0 0 0 0 0 -2.2330 1.5136 0.6903 N 0 0 0 0 0 0 -2.0874 2.8602 0.7332 C 0 0 0 0 0 0 -3.2958 2.2561 2.4788 C 0 0 0 0 0 0 -2.9770 1.1427 1.7791 C 0 0 0 0 0 0 -3.4286 -0.1972 2.2670 C 0 0 0 0 0 0 -3.1586 -1.2343 1.6655 O 0 0 0 0 0 0 -4.1405 -0.1229 3.4076 N 0 0 0 0 0 0 -4.4017 -0.9981 3.8693 H 0 0 0 0 0 0 -4.4438 1.0866 4.0722 C 0 0 0 0 0 0 -4.0494 2.2608 3.6551 N 0 0 0 0 0 0 -5.1876 0.8837 5.2144 N 0 0 0 0 0 0 -4.4971 0.6370 6.4601 C 0 0 0 0 0 0 -4.3514 -0.8780 6.4685 C 0 0 0 0 0 0 -5.1313 -1.4497 5.6608 O 0 0 0 0 0 0 0.5297 3.4083 -4.4458 H 0 0 0 0 0 0 1.9668 2.6241 -2.5725 H 0 0 0 0 0 0 0.9751 1.3348 -0.6962 H 0 0 0 0 0 0 -2.9070 1.6046 -2.5754 H 0 0 0 0 0 0 -1.9044 2.8935 -4.4480 H 0 0 0 0 0 0 -2.4444 -0.0301 -0.7084 H 0 0 0 0 0 0 -0.9094 -0.0103 0.1403 H 0 0 0 0 0 0 -1.5453 3.4682 0.0242 H 0 0 0 0 0 0 -5.4879 -0.1301 5.2799 H 0 0 0 0 0 0 -3.5202 1.1203 6.5103 H 0 0 0 0 0 0 -5.0960 0.9568 7.3125 H 0 0 0 0 0 0 -3.3476 -1.3616 7.0067 O 0 5 0 0 0 0 -2.7411 3.3158 1.8236 N 0 3 0 0 0 0 -2.8079 4.2812 2.1221 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 9 34 2 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 M CHG 2 33 -1 34 1 M END > ZINC00198217 > -96.6022 > 9.37292e-05 > 1 > ZINC00198217-16 $$$$ ZINC00198217 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.2820 3.3392 -3.1741 C 0 0 0 0 0 0 1.0328 2.5725 -2.2621 C 0 0 0 0 0 0 0.3882 1.6389 -1.4278 C 0 0 0 0 0 0 -1.0106 1.4711 -1.5033 C 0 0 0 0 0 0 -1.7599 2.2371 -2.4209 C 0 0 0 0 0 0 -1.1138 3.1702 -3.2547 C 0 0 0 0 0 0 -1.7121 0.4911 -0.5790 C 0 0 0 0 0 0 -2.2250 1.1343 0.6442 N 0 0 0 0 0 0 -1.9522 2.4102 1.0284 C 0 0 0 0 0 0 -3.2261 1.4938 2.5447 C 0 0 0 0 0 0 -3.0067 0.5646 1.6167 C 0 0 0 0 0 0 -3.5659 -0.8098 1.8150 C 0 0 0 0 0 0 -3.4164 -1.6447 0.9253 O 0 0 0 0 0 0 -4.2052 -1.0537 3.0437 N 0 0 0 0 0 0 -4.0222 1.7989 4.4882 H 0 0 0 0 0 0 -4.3980 -0.1392 3.9653 C 0 0 0 0 0 0 -3.9813 1.1521 3.6668 N 0 0 0 0 0 0 -4.9630 -0.3666 5.2078 N 0 0 0 0 0 0 -5.2323 0.6372 6.2408 C 0 0 0 0 0 0 -4.0339 1.5307 6.5428 C 0 0 0 0 0 0 -3.1038 1.0002 7.1706 O 0 0 0 0 0 0 0.7785 4.0501 -3.8195 H 0 0 0 0 0 0 2.1055 2.6957 -2.2090 H 0 0 0 0 0 0 0.9728 1.0506 -0.7341 H 0 0 0 0 0 0 -2.8312 2.1091 -2.4912 H 0 0 0 0 0 0 -1.6874 3.7519 -3.9626 H 0 0 0 0 0 0 -2.5507 0.0244 -1.0997 H 0 0 0 0 0 0 -1.0339 -0.3123 -0.2846 H 0 0 0 0 0 0 -1.3381 3.1168 0.4897 H 0 0 0 0 0 0 -4.9197 -1.2941 5.5951 H 0 0 0 0 0 0 -6.0751 1.2599 5.9400 H 0 0 0 0 0 0 -5.5215 0.1354 7.1641 H 0 0 0 0 0 0 -3.9517 2.5570 5.8267 O 0 5 0 0 0 0 -2.5664 2.6347 2.2118 N 0 3 0 0 0 0 -2.5198 3.4714 2.7850 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 29 1 0 0 0 9 34 2 0 0 0 10 34 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 34 35 1 0 0 0 M CHG 2 33 -1 34 1 M END > ZINC00198217 > -128.598 > 0.000146272 > 1 > ZINC00198217-17 $$$$ ZINC00206494 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.0031 1.4244 0.0289 C 0 0 0 0 0 0 0.0825 0.0181 0.0555 C 0 0 0 0 0 0 1.3348 -0.6311 0.0622 C 0 0 0 0 0 0 2.5121 0.1540 0.0417 C 0 0 0 0 0 0 2.4281 1.5610 0.0150 C 0 0 0 0 0 0 1.1749 2.2094 0.0083 C 0 0 0 0 0 0 1.0890 3.7120 -0.0202 C 0 0 0 0 0 0 -0.0423 4.2470 -0.0252 O 0 0 0 0 0 0 1.3393 -1.9826 0.0882 N 0 0 0 0 0 0 2.4269 -2.8565 0.1000 C 0 0 0 0 0 0 2.4029 -4.2129 0.1262 C 0 0 0 0 0 0 1.1561 -5.0043 0.1472 C 0 0 0 0 0 0 0.0185 -4.5299 0.1433 O 0 0 0 0 0 0 1.2906 -6.3413 0.1723 N 0 0 0 0 0 0 2.4430 -7.0515 0.1806 C 0 0 0 0 0 0 2.4672 -8.7068 0.2124 S 0 0 0 0 0 0 3.5743 -6.3083 0.1611 N 0 0 0 0 0 0 3.6696 -4.9681 0.1349 C 0 0 0 0 0 0 4.7902 -4.4595 0.1199 O 0 0 0 0 0 0 -0.9574 1.9197 0.0238 H 0 0 0 0 0 0 -0.8342 -0.5511 0.0707 H 0 0 0 0 0 0 3.4949 -0.2862 0.0456 H 0 0 0 0 0 0 3.3260 2.1621 -0.0007 H 0 0 0 0 0 0 0.4154 -2.4027 0.1006 H 0 0 0 0 0 0 3.3830 -2.3555 0.0860 H 0 0 0 0 0 0 0.4309 -6.8685 0.1864 H 0 0 0 0 0 0 4.4491 -6.8101 0.1667 H 0 0 0 0 0 0 2.1514 4.3729 -0.0378 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 M CHG 1 28 -1 M END > ZINC00206494 > -7.14981 > 7.44016e-05 > 1 > ZINC00206494-18 $$$$ ZINC00212731 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.2209 -1.7623 0.7789 C 0 0 0 0 0 0 3.9267 -2.2406 -0.3431 C 0 0 0 0 0 0 5.2980 -2.5372 -0.2404 C 0 0 0 0 0 0 5.9645 -2.3551 0.9847 C 0 0 0 0 0 0 5.2602 -1.8746 2.1063 C 0 0 0 0 0 0 3.8816 -1.5690 2.0150 C 0 0 0 0 0 0 3.1844 -1.0868 3.1579 N 0 0 0 0 0 0 2.0434 -0.2996 3.2450 C 0 0 0 0 0 0 1.7995 -0.1130 4.5624 C 0 0 0 0 0 0 2.8085 -0.7938 5.2781 C 0 0 0 0 0 0 3.6446 -1.3751 4.4176 N 0 0 0 0 0 0 0.6446 0.6966 5.0191 C 0 0 0 0 0 0 0.3868 0.8898 6.2052 O 0 0 0 0 0 0 -0.0727 1.1857 3.9939 N 0 0 0 0 0 0 -0.8792 1.7483 4.2104 H 0 0 0 0 0 0 0.2394 0.9526 2.6406 C 0 0 0 0 0 0 1.2615 0.2419 2.2355 N 0 0 0 0 0 0 -0.9989 1.7878 1.6267 S 0 0 0 0 0 0 -0.4469 1.3137 -0.0399 C 0 0 0 0 0 0 -1.2781 1.7734 -1.2290 C 0 0 0 0 0 0 -2.2292 2.5550 -1.0128 O 0 0 0 0 0 0 5.9761 -3.0013 -1.3162 F 0 0 0 0 0 0 2.1670 -1.5533 0.6748 H 0 0 0 0 0 0 3.4146 -2.3800 -1.2838 H 0 0 0 0 0 0 7.0163 -2.5843 1.0616 H 0 0 0 0 0 0 5.7831 -1.7368 3.0414 H 0 0 0 0 0 0 2.9629 -0.8801 6.3437 H 0 0 0 0 0 0 -0.3926 0.2269 -0.0890 H 0 0 0 0 0 0 0.5656 1.6859 -0.1894 H 0 0 0 0 0 0 -0.9399 1.3270 -2.3457 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC00212731 > -34.9941 > 6.00807e-05 > 1 > ZINC00212731-19 $$$$ ZINC00231628 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.6502 -1.3919 -0.2288 C 0 0 0 0 0 0 2.7024 -0.6052 -0.8999 C 0 0 0 0 0 0 2.7666 0.8056 -0.8791 C 0 0 0 0 0 0 3.8018 1.4547 -0.1240 C 0 0 0 0 0 0 4.7827 0.6430 0.5211 C 0 0 0 0 0 0 4.6924 -0.7647 0.4684 C 0 0 0 0 0 0 5.9334 1.2209 1.2414 N 0 3 0 0 0 0 6.1495 0.8180 2.3811 O 0 0 0 0 0 0 6.6735 1.9886 0.6320 O 0 5 0 0 0 0 3.8387 2.9487 0.1217 C 0 0 0 0 0 0 4.0374 3.3762 1.2610 O 0 0 0 0 0 0 3.7342 3.7410 -0.9490 N 0 0 0 0 0 0 3.6872 5.1537 -1.0027 C 0 0 0 0 0 0 4.4897 5.9670 -0.1677 C 0 0 0 0 0 0 4.4346 7.3694 -0.2787 C 0 0 0 0 0 0 3.5870 7.9677 -1.2292 C 0 0 0 0 0 0 2.7980 7.1622 -2.0716 C 0 0 0 0 0 0 2.8455 5.7592 -1.9652 C 0 0 0 0 0 0 2.0626 5.0238 -2.8110 O 0 0 0 0 0 0 5.4123 8.3594 0.7423 Cl 0 0 0 0 0 0 1.7076 1.5275 -1.6689 C 0 0 0 0 0 0 2.0435 2.4848 -2.4038 O 0 0 0 0 0 0 3.5800 -2.4689 -0.2618 H 0 0 0 0 0 0 1.9015 -1.0799 -1.4513 H 0 0 0 0 0 0 5.4368 -1.3632 0.9722 H 0 0 0 0 0 0 3.2900 3.2464 -1.7357 H 0 0 0 0 0 0 5.1539 5.5228 0.5587 H 0 0 0 0 0 0 3.5449 9.0426 -1.3151 H 0 0 0 0 0 0 2.1491 7.6167 -2.8051 H 0 0 0 0 0 0 2.0012 4.0622 -2.6459 H 0 0 0 0 0 0 0.5360 1.1088 -1.6157 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 M CHG 3 7 1 9 -1 31 -1 M END > ZINC00231628 > -57.5246 > 0.000150247 > 1 > ZINC00231628-20 $$$$ ZINC00258423 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -5.3101 -1.9878 1.4114 C 0 0 0 0 0 0 -3.9384 -1.4636 1.0414 C 0 0 0 0 0 0 -3.7279 -0.8578 -0.2144 C 0 0 0 0 0 0 -2.4522 -0.3711 -0.5589 C 0 0 0 0 0 0 -1.3788 -0.4908 0.3471 C 0 0 0 0 0 0 -1.5899 -1.0941 1.6040 C 0 0 0 0 0 0 -2.8657 -1.5814 1.9493 C 0 0 0 0 0 0 -0.0125 0.0457 -0.0289 C 0 0 0 0 0 0 -0.0246 1.4999 -0.1286 N 0 0 2 0 0 0 1.4424 2.3709 0.0351 S 0 0 0 0 0 0 1.0677 3.7919 0.0459 O 0 0 0 0 0 0 2.1512 1.7924 1.1869 O 0 0 0 0 0 0 2.3266 1.9770 -1.4829 C 0 0 0 0 0 0 2.2657 2.8847 -2.5585 C 0 0 0 0 0 0 2.9339 2.5999 -3.7703 C 0 0 0 0 0 0 3.6722 1.4017 -3.8862 C 0 0 0 0 0 0 3.7338 0.4925 -2.8126 C 0 0 0 0 0 0 3.0577 0.7730 -1.6099 C 0 0 0 0 0 0 3.1055 -0.1403 -0.6083 F 0 0 0 0 0 0 2.8543 3.5564 -4.9256 C 0 0 0 0 0 0 2.1741 4.5959 -4.7915 O 0 0 0 0 0 0 -5.4147 -3.0242 1.0902 H 0 0 0 0 0 0 -5.4664 -1.9429 2.4895 H 0 0 0 0 0 0 -6.0927 -1.3980 0.9334 H 0 0 0 0 0 0 -4.5414 -0.7605 -0.9187 H 0 0 0 0 0 0 -2.2954 0.0993 -1.5199 H 0 0 0 0 0 0 -0.7750 -1.1822 2.3083 H 0 0 0 0 0 0 -3.0156 -2.0429 2.9144 H 0 0 0 0 0 0 0.3050 -0.3806 -0.9812 H 0 0 0 0 0 0 0.7221 -0.2658 0.7157 H 0 0 0 0 0 0 -0.7741 1.9365 0.4022 H 0 0 0 0 0 0 1.7001 3.8011 -2.4644 H 0 0 0 0 0 0 4.1838 1.1889 -4.8150 H 0 0 0 0 0 0 4.2932 -0.4244 -2.9157 H 0 0 0 0 0 0 3.4654 3.2696 -5.9782 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC00258423 > -17.1934 > 8.83403e-05 > 1 > 9_R_10_8_31 > 9_R_10_8_31 > ZINC00258423-21 $$$$ ZINC00259767 3D Structure written by MMmdl. 25 27 0 0 1 0 999 V2000 4.0417 4.6937 -0.9508 C 0 0 0 0 0 0 3.9476 5.9131 -0.2368 C 0 0 0 0 0 0 2.8020 6.2088 0.5385 C 0 0 0 0 0 0 1.7523 5.2727 0.5922 C 0 0 0 0 0 0 1.8668 4.0821 -0.1168 C 0 0 0 0 0 0 2.9886 3.7548 -0.8966 C 0 0 0 0 0 0 0.6975 3.3772 0.1270 C 0 0 0 0 0 0 0.1872 2.1626 -0.2572 N 0 0 0 0 0 0 -1.0266 1.8094 0.2005 N 0 0 0 0 0 0 -1.4821 0.9274 -0.0572 H 0 0 0 0 0 0 -1.7162 2.6430 1.0088 C 0 0 0 0 0 0 -1.2833 3.8428 1.4385 N 0 0 0 0 0 0 -0.0609 4.2426 1.0021 C 0 0 0 0 0 0 0.5829 5.3992 1.2885 N 0 0 0 0 0 0 -3.2874 2.1320 1.6116 S 0 0 0 0 0 0 -4.2488 1.6876 0.1298 C 0 0 0 0 0 0 -3.8058 0.4992 -0.7198 C 0 0 0 0 0 0 -2.8940 -0.2336 -0.2775 O 0 0 0 0 0 0 4.9214 4.4790 -1.5407 H 0 0 0 0 0 0 4.7577 6.6260 -0.2843 H 0 0 0 0 0 0 2.7274 7.1382 1.0836 H 0 0 0 0 0 0 3.0329 2.8169 -1.4320 H 0 0 0 0 0 0 -5.2732 1.4918 0.4414 H 0 0 0 0 0 0 -4.2826 2.5602 -0.5209 H 0 0 0 0 0 0 -4.3897 0.3502 -1.8136 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC00259767 > 14.5689 > 0.000201242 > 1 > ZINC00259767-22 $$$$ ZINC00261287 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.1323 5.3994 -0.6997 C 0 0 0 0 0 0 -0.7379 5.2531 -0.9659 C 0 0 0 0 0 0 -0.2243 4.0588 -0.5295 C 0 0 0 0 0 0 -1.4616 3.0918 0.2489 S 0 0 0 0 0 0 -2.6671 4.3154 -0.0526 C 0 0 0 0 0 0 1.1616 3.5425 -0.6014 C 0 0 0 0 0 0 2.0755 4.3223 -0.8615 O 0 0 0 0 0 0 1.3085 2.2157 -0.4354 N 0 0 0 0 0 0 2.4824 1.4136 -0.4315 C 0 0 0 0 0 0 2.2990 0.0153 -0.4526 C 0 0 0 0 0 0 3.4041 -0.8566 -0.4311 C 0 0 0 0 0 0 4.7222 -0.3428 -0.3822 C 0 0 0 0 0 0 4.9020 1.0531 -0.3574 C 0 0 0 0 0 0 3.7991 1.9290 -0.3789 C 0 0 0 0 0 0 5.8578 -1.1202 -0.3539 O 0 0 0 0 0 0 5.7027 -2.5408 -0.3529 C 0 0 0 0 0 0 7.0441 -3.2824 -0.2922 C 0 0 0 0 0 0 8.0991 -2.6181 -0.1839 O 0 0 0 0 0 0 -2.6817 6.2848 -0.9864 H 0 0 0 0 0 0 -0.1524 6.0138 -1.4625 H 0 0 0 0 0 0 -3.6866 4.1614 0.2712 H 0 0 0 0 0 0 0.4453 1.7157 -0.3040 H 0 0 0 0 0 0 1.3072 -0.4093 -0.4881 H 0 0 0 0 0 0 3.2188 -1.9194 -0.4516 H 0 0 0 0 0 0 5.9060 1.4498 -0.3171 H 0 0 0 0 0 0 3.9950 2.9894 -0.3467 H 0 0 0 0 0 0 5.1143 -2.8553 0.5095 H 0 0 0 0 0 0 5.1856 -2.8627 -1.2573 H 0 0 0 0 0 0 6.9840 -4.5312 -0.3508 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC00261287 > 25.1935 > 0.000113037 > 1 > ZINC00261287-23 $$$$ ZINC00263972 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.6430 -1.3950 0.0789 C 0 0 0 0 0 0 2.6037 -0.5007 0.3744 C 0 0 0 0 0 0 2.7676 0.8942 0.2272 C 0 0 0 0 0 0 4.0370 1.4191 -0.1924 C 0 0 0 0 0 0 5.0707 0.4956 -0.5342 C 0 0 0 0 0 0 4.8664 -0.8936 -0.3875 C 0 0 0 0 0 0 6.3730 0.9331 -1.0717 N 0 3 0 0 0 0 7.3854 0.4931 -0.5333 O 0 0 0 0 0 0 6.3794 1.6194 -2.0902 O 0 5 0 0 0 0 4.3757 2.8967 -0.1730 C 0 0 0 0 0 0 5.4597 3.2710 0.2796 O 0 0 0 0 0 0 3.4935 3.7416 -0.7139 N 0 0 0 0 0 0 3.5837 5.1504 -0.8152 C 0 0 0 0 0 0 2.3906 5.8885 -0.7412 C 0 0 0 0 0 0 2.4566 7.2871 -0.8614 C 0 0 0 0 0 0 3.7134 7.8832 -1.0559 C 0 0 0 0 0 0 4.8618 7.1861 -1.1422 N 0 0 0 0 0 0 4.7969 5.8428 -1.0178 C 0 0 0 0 0 0 1.5568 1.7354 0.5266 C 0 0 0 0 0 0 1.2213 2.6168 -0.2962 O 0 0 0 0 0 0 3.4920 -2.4576 0.1960 H 0 0 0 0 0 0 1.6486 -0.8764 0.7169 H 0 0 0 0 0 0 5.6646 -1.5761 -0.6388 H 0 0 0 0 0 0 2.5425 3.3306 -0.7671 H 0 0 0 0 0 0 1.4423 5.3905 -0.5903 H 0 0 0 0 0 0 1.5606 7.8849 -0.8019 H 0 0 0 0 0 0 3.7982 8.9555 -1.1524 H 0 0 0 0 0 0 5.7384 5.3237 -1.1156 H 0 0 0 0 0 0 0.8911 1.4775 1.5490 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 M CHG 3 7 1 9 -1 29 -1 M END > ZINC00263972 > -66.1699 > 0.00010362 > 1 > ZINC00263972-24 $$$$ ZINC00268043 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 0.4060 1.2588 0.3210 C 0 0 0 0 0 0 -0.5985 1.7066 1.2182 O 0 0 0 0 0 0 -0.7424 3.0638 1.4092 C 0 0 0 0 0 0 0.0070 4.0481 0.7184 C 0 0 0 0 0 0 -0.2062 5.4153 0.9738 C 0 0 0 0 0 0 -1.1692 5.8126 1.9195 C 0 0 0 0 0 0 -1.9359 4.8424 2.6330 C 0 0 0 0 0 0 -1.7022 3.4762 2.3552 C 0 0 0 0 0 0 -2.8106 5.5724 3.5170 C 0 0 0 0 0 0 -2.5451 6.9495 3.2919 C 0 0 0 0 0 0 -1.5533 7.0864 2.3335 N 0 0 0 0 0 0 -1.1715 7.9713 2.0406 H 0 0 0 0 0 0 -3.1837 7.9704 3.9215 N 0 0 0 0 0 0 -3.9972 7.4796 4.8690 C 0 0 0 0 0 0 -4.3559 6.1966 5.0877 N 0 0 0 0 0 0 -3.7452 5.2100 4.4059 N 0 0 0 0 0 0 -4.9542 8.6983 5.7313 S 0 0 0 0 0 0 -4.6073 8.1588 7.4351 C 0 0 0 0 0 0 -3.1532 7.9293 7.8471 C 0 0 0 0 0 0 -2.2527 8.1596 7.0111 O 0 0 0 0 0 0 0.4124 0.1691 0.3043 H 0 0 0 0 0 0 1.3970 1.5895 0.6349 H 0 0 0 0 0 0 0.2136 1.6031 -0.6959 H 0 0 0 0 0 0 0.7530 3.7803 -0.0131 H 0 0 0 0 0 0 0.3718 6.1572 0.4430 H 0 0 0 0 0 0 -2.2749 2.7335 2.8911 H 0 0 0 0 0 0 -5.0346 8.8891 8.1194 H 0 0 0 0 0 0 -5.1376 7.2228 7.6057 H 0 0 0 0 0 0 -2.9657 7.5379 9.0180 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC00268043 > -13.6678 > 7.97022e-05 > 1 > ZINC00268043-25 $$$$ ZINC00312093 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.3235 0.7698 1.9342 C 0 0 0 0 0 0 2.3083 1.8966 1.0723 O 0 0 0 0 0 0 1.1144 2.1926 0.4489 C 0 0 0 0 0 0 0.1438 1.2072 0.1425 C 0 0 0 0 0 0 -1.0155 1.5464 -0.5830 C 0 0 0 0 0 0 -1.2254 2.8699 -1.0226 C 0 0 0 0 0 0 -0.2755 3.8572 -0.6945 C 0 0 0 0 0 0 0.8747 3.5307 0.0497 C 0 0 0 0 0 0 1.8301 4.5560 0.2642 N 0 0 0 0 0 0 2.2838 5.0634 1.4432 C 0 0 0 0 0 0 1.7010 4.6486 2.9630 S 0 0 0 0 0 0 3.2507 5.9712 1.1353 N 0 0 0 0 0 0 4.0374 6.7594 1.8947 C 0 0 0 0 0 0 4.0669 6.8353 3.1229 O 0 0 0 0 0 0 4.9522 7.6000 1.0948 C 0 0 0 0 0 0 5.8879 8.5192 1.4852 C 0 0 0 0 0 0 6.4794 9.0330 0.2969 C 0 0 0 0 0 0 5.8624 8.3898 -0.7382 C 0 0 0 0 0 0 4.9309 7.5130 -0.2713 O 0 0 0 0 0 0 -2.4306 3.2240 -1.8482 C 0 0 0 0 0 0 -2.5454 4.3999 -2.2613 O 0 0 0 0 0 0 3.2276 0.7963 2.5419 H 0 0 0 0 0 0 1.4695 0.7735 2.6136 H 0 0 0 0 0 0 2.3317 -0.1624 1.3688 H 0 0 0 0 0 0 0.2801 0.1758 0.4240 H 0 0 0 0 0 0 -1.7469 0.7910 -0.8338 H 0 0 0 0 0 0 -0.4476 4.8689 -1.0327 H 0 0 0 0 0 0 2.1077 5.0134 -0.5863 H 0 0 0 0 0 0 3.4519 6.0971 0.1589 H 0 0 0 0 0 0 6.1079 8.7815 2.5105 H 0 0 0 0 0 0 7.2563 9.7791 0.2109 H 0 0 0 0 0 0 5.9590 8.4343 -1.8143 H 0 0 0 0 0 0 -3.2628 2.3276 -2.1101 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC00312093 > 5.37721 > 0.000127931 > 1 > ZINC00312093-26 $$$$ ZINC00316839 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -7.6394 -4.8397 2.0760 C 0 0 0 0 0 0 -6.6304 -5.2625 2.9621 C 0 0 0 0 0 0 -5.5038 -4.4485 3.1939 C 0 0 0 0 0 0 -5.3801 -3.1960 2.5437 C 0 0 0 0 0 0 -6.3917 -2.7880 1.6493 C 0 0 0 0 0 0 -7.5175 -3.6015 1.4176 C 0 0 0 0 0 0 -4.2743 -2.3183 2.7065 N 0 0 0 0 0 0 -3.3356 -2.2897 3.6697 C 0 0 0 0 0 0 -3.2784 -3.0767 4.6174 O 0 0 0 0 0 0 -2.2816 -1.1910 3.5665 C 0 0 0 0 0 0 -1.2113 -1.3685 2.1071 S 0 0 0 0 0 0 -0.7463 0.3235 1.9668 C 0 0 0 0 0 0 0.3155 0.8457 2.5706 N 0 0 0 0 0 0 0.3583 2.1475 2.1105 N 0 0 0 0 0 0 -0.6097 2.3843 1.2743 N 0 0 0 0 0 0 -1.3404 1.2401 1.1858 N 0 0 0 0 0 0 -2.4964 1.1612 0.3111 C 0 0 0 0 0 0 -3.7255 0.6755 1.0616 C 0 0 0 0 0 0 -4.1253 1.3553 2.0261 O 0 0 0 0 0 0 -8.5023 -5.4641 1.8985 H 0 0 0 0 0 0 -6.7143 -6.2137 3.4656 H 0 0 0 0 0 0 -4.7416 -4.8069 3.8680 H 0 0 0 0 0 0 -6.3026 -1.8382 1.1378 H 0 0 0 0 0 0 -8.2827 -3.2691 0.7324 H 0 0 0 0 0 0 -4.2194 -1.5605 2.0049 H 0 0 0 0 0 0 -1.6561 -1.1963 4.4587 H 0 0 0 0 0 0 -2.7894 -0.2276 3.5592 H 0 0 0 0 0 0 -2.2683 0.4821 -0.5095 H 0 0 0 0 0 0 -2.7067 2.1429 -0.1116 H 0 0 0 0 0 0 -4.1880 -0.4404 0.7460 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC00316839 > -43.9925 > 0.00015895 > 1 > ZINC00316839-27 $$$$ ZINC00321577 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 7.5179 5.7490 -0.8184 C 0 0 0 0 0 0 7.2845 4.5356 0.0526 C 0 0 0 0 0 0 8.2889 4.0498 0.9070 C 0 0 0 0 0 0 7.9977 2.9200 1.6893 C 0 0 0 0 0 0 6.7274 2.3329 1.5816 C 0 0 0 0 0 0 5.7775 2.8718 0.6907 C 0 0 0 0 0 0 6.0670 3.9738 -0.0429 N 0 0 0 0 0 0 4.5252 2.2254 0.6748 N 0 0 0 0 0 0 3.6125 2.1405 -0.2997 C 0 0 0 0 0 0 3.7651 2.6115 -1.4302 O 0 0 0 0 0 0 2.2997 1.4546 0.0340 C 0 0 0 0 0 0 2.2137 0.1827 0.6968 C 0 0 0 0 0 0 0.9690 -0.4797 0.7784 C 0 0 0 0 0 0 -0.2017 0.0952 0.2631 C 0 0 0 0 0 0 -0.1371 1.3628 -0.3316 C 0 0 0 0 0 0 1.0918 2.0484 -0.4428 C 0 0 0 0 0 0 1.0585 3.3957 -1.0421 N 0 3 0 0 0 0 0.5136 3.5161 -2.1365 O 0 0 0 0 0 0 1.4635 4.3383 -0.3675 O 0 5 0 0 0 0 3.3758 -0.5207 1.3418 C 0 0 0 0 0 0 4.1244 0.1357 2.0998 O 0 0 0 0 0 0 7.1536 6.6437 -0.3145 H 0 0 0 0 0 0 8.5776 5.8756 -1.0370 H 0 0 0 0 0 0 6.9844 5.6463 -1.7641 H 0 0 0 0 0 0 9.2559 4.5253 0.9642 H 0 0 0 0 0 0 8.7348 2.5077 2.3619 H 0 0 0 0 0 0 6.4766 1.4577 2.1689 H 0 0 0 0 0 0 4.3704 1.5241 1.4194 H 0 0 0 0 0 0 0.9286 -1.4486 1.2583 H 0 0 0 0 0 0 -1.1421 -0.4295 0.3412 H 0 0 0 0 0 0 -1.0369 1.8241 -0.7104 H 0 0 0 0 0 0 3.5097 -1.7462 1.1551 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 3 17 1 19 -1 32 -1 M END > ZINC00321577 > -64.323 > 0.000130043 > 1 > ZINC00321577-28 $$$$ ZINC00360777 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.4761 -5.1167 -1.8769 C 0 0 0 0 0 0 2.4904 -6.5050 -2.1180 C 0 0 0 0 0 0 1.2837 -7.2277 -2.2400 C 0 0 0 0 0 0 0.0592 -6.5406 -2.0916 C 0 0 0 0 0 0 0.0381 -5.1524 -1.8504 C 0 0 0 0 0 0 1.2480 -4.4319 -1.7555 C 0 0 0 0 0 0 1.2278 -2.9245 -1.5851 C 0 0 0 0 0 0 1.2350 -2.4126 0.1813 S 0 0 0 0 0 0 2.5225 -2.7943 0.7810 O 0 0 0 0 0 0 -0.0309 -2.8311 0.8021 O 0 0 0 0 0 0 1.2084 -0.6252 0.0807 C 0 0 0 0 0 0 -0.0259 0.0528 0.0249 C 0 0 0 0 0 0 -0.0451 1.4581 -0.0910 C 0 0 0 0 0 0 1.1659 2.1768 -0.1580 C 0 0 0 0 0 0 2.3982 1.4934 -0.1112 C 0 0 0 0 0 0 2.4215 0.0882 0.0046 C 0 0 0 0 0 0 1.1399 3.8947 -0.3012 Cl 0 0 0 0 0 0 1.3022 -8.7050 -2.5317 C 0 0 0 0 0 0 0.2116 -9.3097 -2.6438 O 0 0 0 0 0 0 3.4156 -4.5912 -1.7945 H 0 0 0 0 0 0 3.4271 -7.0343 -2.2211 H 0 0 0 0 0 0 -0.8636 -7.0972 -2.1746 H 0 0 0 0 0 0 -0.9143 -4.6545 -1.7475 H 0 0 0 0 0 0 0.3364 -2.5093 -2.0487 H 0 0 0 0 0 0 2.0990 -2.4838 -2.0633 H 0 0 0 0 0 0 -0.9479 -0.5089 0.0810 H 0 0 0 0 0 0 -0.9874 1.9854 -0.1265 H 0 0 0 0 0 0 3.3241 2.0477 -0.1621 H 0 0 0 0 0 0 3.3602 -0.4466 0.0454 H 0 0 0 0 0 0 2.4073 -9.2775 -2.6675 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC00360777 > 9.56854 > 0.000159538 > 1 > ZINC00360777-29 $$$$ ZINC00361487 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.4223 5.5841 1.8169 C 0 0 0 0 0 0 3.1713 5.7512 1.1821 C 0 0 0 0 0 0 2.6376 4.7148 0.3866 C 0 0 0 0 0 0 3.3372 3.5023 0.2909 C 0 0 0 0 0 0 4.6246 3.3606 0.8320 C 0 0 0 0 0 0 5.1628 4.3973 1.6228 C 0 0 0 0 0 0 5.3812 2.2114 0.5026 N 0 0 0 0 0 0 5.9884 1.3638 1.4115 C 0 0 0 0 0 0 6.6245 0.3754 0.7135 C 0 0 0 0 0 0 6.4130 0.6212 -0.6726 C 0 0 0 0 0 0 5.6350 1.7397 -0.7858 C 0 0 0 0 0 0 5.1882 2.4777 -1.9337 C 0 0 0 0 0 0 4.0783 2.3539 -2.7050 C 0 0 0 0 0 0 3.0710 1.2913 -2.5183 C 0 0 0 0 0 0 3.1829 0.3405 -1.7419 O 0 0 0 0 0 0 1.9782 1.3527 -3.2977 N 0 0 0 0 0 0 1.7003 2.2700 -4.2539 C 0 0 0 0 0 0 0.3603 2.1639 -5.2281 S 0 0 0 0 0 0 2.6358 3.2365 -4.4082 N 0 0 0 0 0 0 3.7956 3.3602 -3.7415 C 0 0 0 0 0 0 4.5725 4.2644 -4.0598 O 0 0 0 0 0 0 1.3860 4.8973 -0.4205 C 0 0 0 0 0 0 1.1490 4.0611 -1.3260 O 0 0 0 0 0 0 4.8301 6.3875 2.4112 H 0 0 0 0 0 0 2.6216 6.6784 1.2683 H 0 0 0 0 0 0 2.8973 2.6996 -0.2735 H 0 0 0 0 0 0 6.1482 4.2958 2.0508 H 0 0 0 0 0 0 5.8995 1.5447 2.4726 H 0 0 0 0 0 0 7.1853 -0.4367 1.1518 H 0 0 0 0 0 0 6.7874 0.0401 -1.5021 H 0 0 0 0 0 0 5.8365 3.3146 -2.1510 H 0 0 0 0 0 0 1.2748 0.6533 -3.1272 H 0 0 0 0 0 0 2.4287 3.9602 -5.0767 H 0 0 0 0 0 0 0.6628 5.8909 -0.1953 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC00361487 > -43.1423 > 7.96042e-05 > 1 > ZINC00361487-30 $$$$ ZINC00362510 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.0343 4.2094 0.0659 C 0 0 0 0 0 0 1.6877 4.3726 0.4751 C 0 0 0 0 0 0 0.8209 3.2900 0.2511 C 0 0 0 0 0 0 1.2422 2.1274 -0.3346 C 0 0 0 0 0 0 2.5689 1.9318 -0.7519 C 0 0 0 0 0 0 3.4705 3.0012 -0.5409 C 0 0 0 0 0 0 4.7648 2.8720 -0.9163 F 0 0 0 0 0 0 0.0722 1.2208 -0.4091 C 0 0 0 0 0 0 0.1244 0.0748 -0.8623 O 0 0 0 0 0 0 -0.9702 1.8789 0.1629 N 0 0 0 0 0 0 -0.6236 3.1346 0.5585 C 0 0 0 0 0 0 -1.2895 4.0009 1.1339 O 0 0 0 0 0 0 -2.3497 1.3540 0.0402 C 0 0 1 0 0 0 -2.3087 0.2661 -0.0325 H 0 0 0 0 0 0 -3.2926 1.6937 1.2292 C 0 0 0 0 0 0 -2.7663 1.3760 2.5973 C 0 0 0 0 0 0 -2.3692 2.2530 3.5843 C 0 0 0 0 0 0 -1.9469 1.4813 4.6545 N 0 0 0 0 0 0 -1.5886 1.8145 5.5362 H 0 0 0 0 0 0 -2.0986 0.2068 4.2947 C 0 0 0 0 0 0 -2.5880 0.0712 3.0717 N 0 0 0 0 0 0 -2.9469 1.8589 -1.2836 C 0 0 0 0 0 0 -2.2485 2.6271 -1.9857 O 0 0 0 0 0 0 3.7406 5.0126 0.2116 H 0 0 0 0 0 0 1.3303 5.2841 0.9323 H 0 0 0 0 0 0 2.8773 1.0063 -1.2156 H 0 0 0 0 0 0 -3.5637 2.7493 1.1959 H 0 0 0 0 0 0 -4.2321 1.1550 1.0998 H 0 0 0 0 0 0 -2.3526 3.3334 3.5759 H 0 0 0 0 0 0 -1.8500 -0.6327 4.9282 H 0 0 0 0 0 0 -4.0993 1.4743 -1.5661 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 21 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 22 23 2 0 0 0 22 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC00362510 > 13_S_10_22_15_14 > -24.6122 > 7.47175e-05 > 1 > 13_S_10_22_15_14 > 13_S_10_22_15_14 > ZINC00362510-31 $$$$ ZINC00394551 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.0619 3.5296 0.4428 C 0 0 0 0 0 0 -2.3503 4.0466 0.2024 C 0 0 0 0 0 0 -3.4466 3.1658 0.1104 C 0 0 0 0 0 0 -3.2657 1.7755 0.2504 C 0 0 0 0 0 0 -1.9762 1.2638 0.4951 C 0 0 0 0 0 0 -0.8785 2.1411 0.6016 C 0 0 0 0 0 0 0.3391 1.6489 0.8477 N 0 0 0 0 0 0 1.3665 1.6214 -0.1738 C 0 0 0 0 0 0 1.5831 0.1550 -0.5450 C 0 0 0 0 0 0 0.9016 -0.6643 0.1228 O 0 0 0 0 0 0 -5.0973 3.8267 -0.1005 S 0 0 0 0 0 0 -4.9927 5.1723 -0.6893 O 0 0 0 0 0 0 -5.9379 2.8007 -0.7390 O 0 0 0 0 0 0 -5.6595 4.0156 1.5896 C 0 0 0 0 0 0 -6.3100 2.9438 2.2336 C 0 0 0 0 0 0 -6.7312 3.0859 3.5717 C 0 0 0 0 0 0 -6.4976 4.2939 4.2599 C 0 0 0 0 0 0 -5.8406 5.3610 3.6141 C 0 0 0 0 0 0 -5.4176 5.2227 2.2762 C 0 0 0 0 0 0 -7.0178 4.4675 5.8946 Cl 0 0 0 0 0 0 -0.2124 4.1926 0.5159 H 0 0 0 0 0 0 -2.4997 5.1099 0.0907 H 0 0 0 0 0 0 -4.1102 1.1076 0.1703 H 0 0 0 0 0 0 -1.8227 0.1972 0.5939 H 0 0 0 0 0 0 0.3241 0.6052 0.8997 H 0 0 0 0 0 0 1.0752 2.1793 -1.0639 H 0 0 0 0 0 0 2.2983 2.0379 0.2069 H 0 0 0 0 0 0 -6.4838 2.0222 1.6963 H 0 0 0 0 0 0 -7.2323 2.2694 4.0708 H 0 0 0 0 0 0 -5.6614 6.2840 4.1458 H 0 0 0 0 0 0 -4.9133 6.0341 1.7711 H 0 0 0 0 0 0 2.3850 -0.1100 -1.4604 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC00394551 > -9.38827 > 0.000159398 > 1 > ZINC00394551-32 $$$$ ZINC00408700 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -7.9589 2.7916 2.5578 C 0 0 0 0 0 0 -6.9005 2.2392 1.7846 C 0 0 0 0 0 0 -7.0947 2.6647 0.4983 C 0 0 0 0 0 0 -8.2131 3.4411 0.4264 O 0 0 0 0 0 0 -8.7246 3.5115 1.6857 C 0 0 0 0 0 0 -6.3677 2.4502 -0.7898 C 0 0 0 0 0 0 -4.5981 2.1825 -0.4830 S 0 0 0 0 0 0 -4.0171 1.9792 -2.1999 C 0 0 0 0 0 0 -2.5223 1.6883 -2.3579 C 0 0 0 0 0 0 -2.0938 1.4256 -3.4796 O 0 0 0 0 0 0 -1.7773 1.7395 -1.2452 N 0 0 0 0 0 0 -0.3924 1.5306 -1.1019 C 0 0 0 0 0 0 0.1251 1.5954 0.1241 N 0 0 0 0 0 0 1.5165 1.3941 0.1307 C 0 0 0 0 0 0 2.0117 1.1374 -1.1286 C 0 0 0 0 0 0 0.7846 1.1825 -2.3644 S 0 0 0 0 0 0 2.2566 1.4190 1.4518 C 0 0 0 0 0 0 3.6969 1.9344 1.3094 C 0 0 0 0 0 0 4.5185 1.2043 0.7083 O 0 0 0 0 0 0 -8.1342 2.6787 3.6177 H 0 0 0 0 0 0 -6.0882 1.6119 2.1241 H 0 0 0 0 0 0 -9.6210 4.1060 1.7875 H 0 0 0 0 0 0 -6.4928 3.3165 -1.4400 H 0 0 0 0 0 0 -6.7820 1.5870 -1.3107 H 0 0 0 0 0 0 -4.2477 2.8841 -2.7624 H 0 0 0 0 0 0 -4.5711 1.1641 -2.6659 H 0 0 0 0 0 0 -2.2668 1.9549 -0.3901 H 0 0 0 0 0 0 3.0483 0.9423 -1.3739 H 0 0 0 0 0 0 1.7360 2.0469 2.1742 H 0 0 0 0 0 0 2.3006 0.4192 1.8806 H 0 0 0 0 0 0 3.9706 3.0300 1.8478 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC00408700 > -1.71218 > 8.21457e-05 > 1 > ZINC00408700-33 $$$$ ZINC00413095 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.3384 3.5094 2.0899 C 0 0 0 0 0 0 1.7325 3.9731 0.8010 C 0 0 0 0 0 0 1.7726 3.3256 -0.4152 C 0 0 0 0 0 0 0.9307 4.2316 -1.6538 S 0 0 0 0 0 0 0.5639 5.4552 -0.4447 C 0 0 0 0 0 0 1.0377 5.1920 0.7728 N 0 0 0 0 0 0 -0.1571 6.6526 -0.6164 N 0 0 0 0 0 0 -0.7298 7.1435 -1.7233 C 0 0 0 0 0 0 -0.7197 6.6025 -2.8265 O 0 0 0 0 0 0 -1.4449 8.4871 -1.5643 C 0 0 0 0 0 0 -1.3399 8.9411 -0.2146 O 0 0 0 0 0 0 -1.9284 10.1414 0.1156 C 0 0 0 0 0 0 -2.6359 10.9630 -0.7978 C 0 0 0 0 0 0 -3.2062 12.1778 -0.3688 C 0 0 0 0 0 0 -3.0777 12.5858 0.9721 C 0 0 0 0 0 0 -2.3770 11.7759 1.8850 C 0 0 0 0 0 0 -1.8073 10.5618 1.4554 C 0 0 0 0 0 0 2.3887 2.0422 -0.8175 C 0 0 0 0 0 0 2.9953 1.3790 0.0529 O 0 0 0 0 0 0 3.4156 3.3807 1.9840 H 0 0 0 0 0 0 2.1599 4.2114 2.9032 H 0 0 0 0 0 0 1.9288 2.5422 2.3813 H 0 0 0 0 0 0 -0.2570 7.2211 0.2088 H 0 0 0 0 0 0 -0.9875 9.2036 -2.2482 H 0 0 0 0 0 0 -2.4906 8.3561 -1.8462 H 0 0 0 0 0 0 -2.7560 10.6849 -1.8336 H 0 0 0 0 0 0 -3.7435 12.7973 -1.0719 H 0 0 0 0 0 0 -3.5155 13.5176 1.2999 H 0 0 0 0 0 0 -2.2748 12.0833 2.9155 H 0 0 0 0 0 0 -1.2703 9.9438 2.1604 H 0 0 0 0 0 0 2.2908 1.6541 -2.0023 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC00413095 > -17.8448 > 0.000135039 > 1 > ZINC00413095-34 $$$$ ZINC00416527 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.2793 0.7930 -0.1484 C 0 0 0 0 0 0 0.9898 1.1496 0.3475 C 0 0 0 0 0 0 1.4969 2.4436 0.1201 C 0 0 0 0 0 0 0.7368 3.3865 -0.6037 C 0 0 0 0 0 0 -0.5334 3.0249 -1.1016 C 0 0 0 0 0 0 -1.0398 1.7305 -0.8738 C 0 0 0 0 0 0 1.2907 4.7794 -0.8494 C 0 0 0 0 0 0 2.3448 4.8042 -1.9047 C 0 0 0 0 0 0 3.6483 4.9186 -1.6207 N 0 0 0 0 0 0 4.4326 4.9367 -2.7670 N 0 0 0 0 0 0 3.6920 4.8412 -3.8821 C 0 0 0 0 0 0 1.9638 4.6946 -3.6174 S 0 0 0 0 0 0 4.2212 4.8338 -5.1875 N 0 0 0 0 0 0 5.4381 5.1508 -5.6406 C 0 0 0 0 0 0 6.3987 5.4658 -4.9371 O 0 0 0 0 0 0 5.6167 5.0572 -7.1596 C 0 0 0 0 0 0 4.7828 6.0913 -7.9579 C 0 0 0 0 0 0 3.2875 5.7691 -8.0433 C 0 0 0 0 0 0 2.8567 4.7721 -7.4180 O 0 0 0 0 0 0 -0.6654 -0.2015 0.0204 H 0 0 0 0 0 0 1.5792 0.4291 0.8956 H 0 0 0 0 0 0 2.4773 2.7094 0.4911 H 0 0 0 0 0 0 -1.1199 3.7340 -1.6686 H 0 0 0 0 0 0 -2.0093 1.4552 -1.2629 H 0 0 0 0 0 0 0.4897 5.4577 -1.1432 H 0 0 0 0 0 0 1.7058 5.1720 0.0795 H 0 0 0 0 0 0 3.5462 4.6931 -5.9593 H 0 0 0 0 0 0 6.6722 5.2028 -7.3865 H 0 0 0 0 0 0 5.3761 4.0441 -7.4842 H 0 0 0 0 0 0 4.8936 7.0857 -7.5255 H 0 0 0 0 0 0 5.1585 6.1531 -8.9782 H 0 0 0 0 0 0 2.5883 6.5531 -8.7121 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC00416527 > -53.893 > 0.000134865 > 1 > ZINC00416527-35 $$$$ ZINC00417634 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -6.3964 -0.0861 -1.4905 C 0 0 0 0 0 0 -6.8209 -0.4509 -0.1983 C 0 0 0 0 0 0 -5.9037 -0.4449 0.8702 C 0 0 0 0 0 0 -4.5668 -0.0731 0.6358 C 0 0 0 0 0 0 -4.1125 0.3004 -0.6638 C 0 0 0 0 0 0 -5.0556 0.2844 -1.7138 C 0 0 0 0 0 0 -2.7689 0.6463 -0.7623 N 0 0 0 0 0 0 -2.1889 0.5436 0.4387 C 0 0 0 0 0 0 -3.2297 0.0198 1.7780 S 0 0 0 0 0 0 -0.8159 0.8602 0.5203 N 0 0 0 0 0 0 -0.0052 0.8402 1.5894 C 0 0 0 0 0 0 -0.3573 0.5246 2.7256 O 0 0 0 0 0 0 1.4522 1.2431 1.3460 C 0 0 0 0 0 0 1.8393 1.6862 -0.3776 S 0 0 0 0 0 0 3.6130 2.0815 -0.2049 C 0 0 0 0 0 0 4.4099 2.5237 -1.4330 C 0 0 0 0 0 0 3.8154 2.6017 -2.5296 O 0 0 0 0 0 0 -7.0980 -0.0897 -2.3128 H 0 0 0 0 0 0 -7.8506 -0.7352 -0.0281 H 0 0 0 0 0 0 -6.2131 -0.7220 1.8671 H 0 0 0 0 0 0 -4.7238 0.5650 -2.7016 H 0 0 0 0 0 0 -0.3626 1.1444 -0.3399 H 0 0 0 0 0 0 1.6904 2.0899 1.9897 H 0 0 0 0 0 0 2.0960 0.4180 1.6509 H 0 0 0 0 0 0 3.7156 2.8717 0.5376 H 0 0 0 0 0 0 4.1195 1.2065 0.2001 H 0 0 0 0 0 0 5.6185 2.7778 -1.2407 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC00417634 > -8.74728 > 0.000131637 > 1 > ZINC00417634-36 $$$$ ZINC00418027 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -0.2241 4.4524 0.0919 C 0 0 0 0 0 0 -1.2507 3.5129 -0.0842 C 0 0 0 0 0 0 -0.9270 2.1519 -0.2195 C 0 0 0 0 0 0 0.4118 1.6992 -0.1724 C 0 0 0 0 0 0 1.4693 2.6570 -0.0178 C 0 0 0 0 0 0 1.1156 4.0245 0.1152 C 0 0 0 0 0 0 2.9539 2.3492 -0.0851 C 0 0 0 0 0 0 3.7173 3.2143 -0.5266 O 0 0 0 0 0 0 3.4016 1.2133 0.4584 N 0 0 0 0 0 0 4.7275 0.7383 0.5210 C 0 0 0 0 0 0 5.0325 -0.2211 1.4038 N 0 0 0 0 0 0 6.3740 -0.5783 1.3439 N 0 0 0 0 0 0 7.0398 0.1085 0.4067 C 0 0 0 0 0 0 6.0744 1.2790 -0.4828 S 0 0 0 0 0 0 8.4575 -0.0714 0.1209 C 0 0 0 0 0 0 9.4035 -0.9070 0.6491 C 0 0 0 0 0 0 10.6204 -0.6274 -0.0338 C 0 0 0 0 0 0 10.3278 0.3607 -0.9307 C 0 0 0 0 0 0 9.0152 0.7113 -0.8489 O 0 0 0 0 0 0 0.6131 0.2132 -0.2891 C 0 0 0 0 0 0 1.3774 -0.3538 0.5222 O 0 0 0 0 0 0 -0.4594 5.5011 0.1922 H 0 0 0 0 0 0 -2.2828 3.8272 -0.1173 H 0 0 0 0 0 0 -1.7134 1.4218 -0.3542 H 0 0 0 0 0 0 1.8930 4.7675 0.2218 H 0 0 0 0 0 0 2.6584 0.5395 0.7171 H 0 0 0 0 0 0 9.2250 -1.6297 1.4323 H 0 0 0 0 0 0 11.5850 -1.0911 0.1121 H 0 0 0 0 0 0 10.9026 0.9031 -1.6676 H 0 0 0 0 0 0 -0.0338 -0.4097 -1.1556 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC00418027 > -25.3072 > 5.20153e-05 > 1 > ZINC00418027-37 $$$$ ZINC00420804 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -6.5864 -0.4449 -1.0071 C 0 0 0 0 0 0 -5.2421 -0.8233 -1.1791 C 0 0 0 0 0 0 -4.2085 0.0205 -0.7273 C 0 0 0 0 0 0 -4.5027 1.2529 -0.0980 C 0 0 0 0 0 0 -5.8581 1.6206 0.0684 C 0 0 0 0 0 0 -6.8939 0.7782 -0.3827 C 0 0 0 0 0 0 -3.4236 2.1368 0.3753 C 0 0 0 0 0 0 -3.5336 3.3584 1.0022 C 0 0 0 0 0 0 -1.9892 4.0670 1.3931 S 0 0 0 0 0 0 -1.2177 2.6567 0.6801 C 0 0 0 0 0 0 -2.0829 1.7618 0.2048 N 0 0 0 0 0 0 0.1621 2.3954 0.5689 N 0 0 0 0 0 0 1.1920 3.1514 0.9754 C 0 0 0 0 0 0 1.0754 4.2416 1.5347 O 0 0 0 0 0 0 2.5932 2.5926 0.7114 C 0 0 0 0 0 0 2.6179 0.9732 -0.1218 S 0 0 0 0 0 0 4.4203 0.7062 -0.2288 C 0 0 0 0 0 0 4.9552 -0.5713 -0.8774 C 0 0 0 0 0 0 6.1990 -0.6878 -0.9165 O 0 0 0 0 0 0 -7.3785 -1.0926 -1.3538 H 0 0 0 0 0 0 -4.9979 -1.7608 -1.6575 H 0 0 0 0 0 0 -3.1816 -0.2868 -0.8681 H 0 0 0 0 0 0 -6.1167 2.5534 0.5442 H 0 0 0 0 0 0 -7.9249 1.0712 -0.2493 H 0 0 0 0 0 0 -4.4321 3.8921 1.2618 H 0 0 0 0 0 0 0.4269 1.5246 0.1251 H 0 0 0 0 0 0 3.1447 3.3102 0.1039 H 0 0 0 0 0 0 3.1184 2.5077 1.6628 H 0 0 0 0 0 0 4.8573 1.5420 -0.7735 H 0 0 0 0 0 0 4.8312 0.7428 0.7792 H 0 0 0 0 0 0 4.1320 -1.4019 -1.3189 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC00420804 > -11.6649 > 0.000140537 > 1 > ZINC00420804-38 $$$$ ZINC00424524 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 2.5078 -0.1860 -2.0750 C 0 0 0 0 0 0 2.9137 -0.3966 -3.4087 C 0 0 0 0 0 0 3.6467 0.5912 -4.1029 C 0 0 0 0 0 0 3.9618 1.7984 -3.4422 C 0 0 0 0 0 0 3.5581 2.0136 -2.1096 C 0 0 0 0 0 0 2.8356 1.0187 -1.4180 C 0 0 0 0 0 0 2.4064 1.2591 0.0188 C 0 0 0 0 0 0 1.0880 1.8796 0.1188 N 0 0 0 0 0 0 -0.0650 1.1682 0.0524 C 0 0 0 0 0 0 -0.1343 -0.0613 0.0532 O 0 0 0 0 0 0 -1.2520 2.0180 0.0233 C 0 0 0 0 0 0 -1.2168 3.3712 0.0732 C 0 0 0 0 0 0 -2.4938 3.9984 0.0291 C 0 0 0 0 0 0 -3.5023 3.0646 -0.0541 C 0 0 0 0 0 0 -2.8819 1.4185 -0.0785 S 0 0 0 0 0 0 0.0287 4.0331 0.1619 N 0 0 0 0 0 0 1.0782 3.3267 0.1749 N 0 0 0 0 0 0 4.0850 0.3638 -5.5256 C 0 0 0 0 0 0 4.7297 1.2665 -6.1063 O 0 0 0 0 0 0 1.9402 -0.9511 -1.5652 H 0 0 0 0 0 0 2.6667 -1.3176 -3.9179 H 0 0 0 0 0 0 4.5183 2.5553 -3.9766 H 0 0 0 0 0 0 3.8077 2.9464 -1.6273 H 0 0 0 0 0 0 3.1481 1.8859 0.5151 H 0 0 0 0 0 0 2.4161 0.3098 0.5573 H 0 0 0 0 0 0 -2.6223 5.0708 0.0550 H 0 0 0 0 0 0 -4.5677 3.2332 -0.1102 H 0 0 0 0 0 0 3.7934 -0.7199 -6.0799 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC00424524 > 22.7166 > 7.6618e-05 > 1 > ZINC00424524-39 $$$$ ZINC00452641 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.7882 5.6788 0.0173 C 0 0 0 0 0 0 -4.0011 6.3771 -0.1378 C 0 0 0 0 0 0 -4.0204 7.7937 -0.1930 C 0 0 0 0 0 0 -2.7946 8.4880 -0.0824 C 0 0 0 0 0 0 -1.5845 7.7844 0.0736 C 0 0 0 0 0 0 -1.5687 6.3774 0.1338 C 0 0 0 0 0 0 -0.2765 5.6825 0.2613 C 0 0 0 0 0 0 0.1161 4.7154 1.1305 C 0 0 0 0 0 0 1.4543 4.1206 0.9702 C 0 0 0 0 0 0 2.2608 4.4426 0.0979 O 0 0 0 0 0 0 1.7989 3.1536 1.8362 N 0 0 0 0 0 0 1.0592 2.6671 2.8592 C 0 0 0 0 0 0 1.6038 1.4590 3.8510 S 0 0 0 0 0 0 -0.1540 3.2468 3.0120 N 0 0 0 0 0 0 -0.6913 4.2296 2.2693 C 0 0 0 0 0 0 -1.7967 4.6500 2.5966 O 0 0 0 0 0 0 -2.7445 10.2139 -0.1391 Cl 0 0 0 0 0 0 -5.1704 8.5373 -0.3536 O 0 0 0 0 0 0 -6.4102 7.8419 -0.4943 C 0 0 0 0 0 0 -7.5741 8.8056 -0.7423 C 0 0 0 0 0 0 -7.5118 9.5414 -1.7523 O 0 0 0 0 0 0 -2.8066 4.5997 0.0480 H 0 0 0 0 0 0 -4.9102 5.8013 -0.2146 H 0 0 0 0 0 0 -0.6639 8.3430 0.1487 H 0 0 0 0 0 0 0.4172 5.9606 -0.5207 H 0 0 0 0 0 0 2.7131 2.7477 1.7049 H 0 0 0 0 0 0 -0.7234 2.9187 3.7780 H 0 0 0 0 0 0 -6.3703 7.1589 -1.3432 H 0 0 0 0 0 0 -6.6194 7.2594 0.4041 H 0 0 0 0 0 0 -8.5366 8.7507 0.0558 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC00452641 > -12.1477 > 0.000151071 > 1 > ZINC00452641-40 $$$$ ZINC00461802 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.3878 0.2470 -0.5019 C 0 0 0 0 0 0 0.0729 0.4434 0.0159 C 0 0 0 0 0 0 -0.4153 1.7045 -0.2147 C 0 0 0 0 0 0 0.7458 2.6822 -1.0819 S 0 0 0 0 0 0 1.8863 1.3635 -1.1220 C 0 0 0 0 0 0 -1.7143 2.2505 0.1706 C 0 0 0 0 0 0 -2.6385 1.5489 0.8407 N 0 0 0 0 0 0 -3.7882 2.2894 1.0853 N 0 0 0 0 0 0 -3.6994 3.5312 0.5856 C 0 0 0 0 0 0 -2.1827 3.9059 -0.2124 S 0 0 0 0 0 0 -4.7117 4.5044 0.7022 N 0 0 0 0 0 0 -5.9978 4.3918 1.0487 C 0 0 0 0 0 0 -6.5522 3.3461 1.3891 O 0 0 0 0 0 0 -6.7962 5.6996 1.0441 C 0 0 0 0 0 0 -6.9557 6.3367 -0.3594 C 0 0 0 0 0 0 -5.7053 7.0584 -0.8716 C 0 0 0 0 0 0 -4.6431 6.9471 -0.2161 O 0 0 0 0 0 0 1.9103 -0.6934 -0.4015 H 0 0 0 0 0 0 -0.4730 -0.3316 0.5349 H 0 0 0 0 0 0 2.8456 1.4982 -1.6000 H 0 0 0 0 0 0 -4.4841 5.4556 0.3621 H 0 0 0 0 0 0 -7.7845 5.4944 1.4538 H 0 0 0 0 0 0 -6.3265 6.4053 1.7305 H 0 0 0 0 0 0 -7.2392 5.5820 -1.0928 H 0 0 0 0 0 0 -7.7638 7.0666 -0.3377 H 0 0 0 0 0 0 -5.8273 7.6897 -1.9380 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 20 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC00461802 > -52.9791 > 0.000144468 > 1 > ZINC00461802-41 $$$$ ZINC00499504 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -8.3650 5.6501 -2.9482 C 0 0 0 0 0 0 -7.5648 6.8144 -2.8366 C 0 0 0 0 0 0 -6.3861 6.8120 -2.0549 C 0 0 0 0 0 0 -6.0326 5.6308 -1.3793 C 0 0 0 0 0 0 -6.8317 4.4882 -1.4950 C 0 0 0 0 0 0 -7.9971 4.4611 -2.2791 C 0 0 0 0 0 0 -6.1505 3.4499 -0.7700 C 0 0 0 0 0 0 -6.2631 2.1655 -0.8581 N 0 0 0 0 0 0 -5.2210 1.4621 -0.3493 N 0 0 0 0 0 0 -3.9562 2.0264 -0.1246 C 0 0 0 0 0 0 -3.8185 3.3206 -0.0533 N 0 0 0 0 0 0 -5.0507 4.1279 0.0215 C 0 0 1 0 0 0 -5.3587 4.2625 1.0596 H 0 0 0 0 0 0 -4.9457 5.4446 -0.5983 N 0 0 0 0 0 0 -2.6923 0.7379 -0.0402 S 0 0 0 0 0 0 -1.1876 1.7312 0.2025 C 0 0 0 0 0 0 0.1446 1.0009 0.3435 C 0 0 0 0 0 0 0.1290 -0.2475 0.4246 O 0 0 0 0 0 0 -9.2561 5.6665 -3.5587 H 0 0 0 0 0 0 -7.8534 7.7146 -3.3590 H 0 0 0 0 0 0 -5.7746 7.6984 -1.9726 H 0 0 0 0 0 0 -8.5772 3.5549 -2.3711 H 0 0 0 0 0 0 -5.2597 0.4527 -0.3813 H 0 0 0 0 0 0 -4.0492 5.6141 -1.0304 H 0 0 0 0 0 0 -1.3188 2.3402 1.0957 H 0 0 0 0 0 0 -1.0960 2.4222 -0.6344 H 0 0 0 0 0 0 1.1721 1.7127 0.3733 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC00499504 > 12_R_11_14_7_13 > 38.0969 > 0.000142722 > 1 > 12_R_11_14_7_13 > 12_R_11_14_7_13 > ZINC00499504-42 $$$$ ZINC00503775 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.8063 5.6576 0.0610 C 0 0 0 0 0 0 -4.0177 6.3590 -0.0978 C 0 0 0 0 0 0 -4.0188 7.7700 -0.2172 C 0 0 0 0 0 0 -2.7894 8.4534 -0.1696 C 0 0 0 0 0 0 -1.5788 7.7527 -0.0093 C 0 0 0 0 0 0 -1.5768 6.3490 0.1156 C 0 0 0 0 0 0 -0.2874 5.6494 0.2425 C 0 0 0 0 0 0 0.1167 4.7026 1.1286 C 0 0 0 0 0 0 1.4491 4.0978 0.9569 C 0 0 0 0 0 0 2.2415 4.3954 0.0630 O 0 0 0 0 0 0 1.8057 3.1488 1.8378 N 0 0 0 0 0 0 1.0837 2.6897 2.8858 C 0 0 0 0 0 0 1.6419 1.5014 3.8942 S 0 0 0 0 0 0 -0.1229 3.2797 3.0489 N 0 0 0 0 0 0 -0.6698 4.2486 2.2951 C 0 0 0 0 0 0 -1.7651 4.6822 2.6383 O 0 0 0 0 0 0 -5.1489 8.5372 -0.3834 O 0 0 0 0 0 0 -6.4092 7.8720 -0.4825 C 0 0 0 0 0 0 -7.5697 8.8471 -0.7198 C 0 0 0 0 0 0 -7.3183 10.0664 -0.8499 O 0 0 0 0 0 0 -2.8335 4.5818 0.1409 H 0 0 0 0 0 0 -4.9370 5.7946 -0.1275 H 0 0 0 0 0 0 -2.7875 9.5297 -0.2629 H 0 0 0 0 0 0 -0.6515 8.3051 0.0170 H 0 0 0 0 0 0 0.3931 5.9033 -0.5589 H 0 0 0 0 0 0 2.7150 2.7353 1.6979 H 0 0 0 0 0 0 -0.6792 2.9731 3.8331 H 0 0 0 0 0 0 -6.3990 7.1645 -1.3121 H 0 0 0 0 0 0 -6.6164 7.3214 0.4356 H 0 0 0 0 0 0 -8.7127 8.3399 -0.7741 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC00503775 > -17.7147 > 0.000111877 > 1 > ZINC00503775-43 $$$$ ZINC00527783 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 5.9331 7.4884 -3.2455 C 0 0 0 0 0 0 5.6332 6.0667 -2.9240 C 0 0 0 0 0 0 4.8919 5.7236 -1.8699 N 0 0 0 0 0 0 4.3081 6.2733 -1.2268 H 0 0 0 0 0 0 4.7475 4.4054 -1.9912 C 0 0 0 0 0 0 5.4594 3.9136 -3.0152 N 0 0 0 0 0 0 6.0473 5.0117 -3.6311 N 0 0 0 0 0 0 3.8385 3.4194 -0.8339 S 0 0 0 0 0 0 2.1421 4.0198 -0.8026 C 0 0 0 0 0 0 1.0710 3.2291 -0.5357 C 0 0 0 0 0 0 0.9852 1.7690 -0.3455 C 0 0 0 0 0 0 1.9428 0.7336 -0.3647 C 0 0 0 0 0 0 1.5098 -0.5954 -0.1513 C 0 0 0 0 0 0 0.1421 -0.8836 0.0738 C 0 0 0 0 0 0 -0.8130 0.1560 0.0863 C 0 0 0 0 0 0 -0.3502 1.4650 -0.1291 C 0 0 0 0 0 0 -1.0845 2.6455 -0.1649 N 0 0 0 0 0 0 -0.3086 3.7180 -0.3649 C 0 0 0 0 0 0 -0.7589 4.8588 -0.3047 O 0 0 0 0 0 0 2.1002 5.5678 -0.9989 C 0 0 0 0 0 0 1.5756 5.9608 -2.0590 O 0 0 0 0 0 0 6.5562 7.9238 -2.4650 H 0 0 0 0 0 0 6.4578 7.5567 -4.1982 H 0 0 0 0 0 0 5.0039 8.0545 -3.3158 H 0 0 0 0 0 0 2.9867 0.9324 -0.5422 H 0 0 0 0 0 0 2.2343 -1.3962 -0.1645 H 0 0 0 0 0 0 -0.1721 -1.9042 0.2335 H 0 0 0 0 0 0 -1.8595 -0.0499 0.2533 H 0 0 0 0 0 0 -2.0729 2.7043 0.0017 H 0 0 0 0 0 0 2.8366 6.2395 -0.2363 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC00527783 > -33.9563 > 0.000130364 > 1 > ZINC00527783-44 $$$$ ZINC00528521 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.6328 -9.1955 3.1443 C 0 0 0 0 0 0 -2.5483 -8.5513 4.3933 C 0 0 0 0 0 0 -2.0003 -7.2564 4.4823 C 0 0 0 0 0 0 -1.5412 -6.5905 3.3243 C 0 0 0 0 0 0 -1.6154 -7.2519 2.0749 C 0 0 0 0 0 0 -2.1635 -8.5469 1.9862 C 0 0 0 0 0 0 -0.9466 -5.2156 3.4422 C 0 0 0 0 0 0 -0.3880 -4.8393 4.4738 O 0 0 0 0 0 0 -1.1174 -4.4106 2.3919 N 0 0 0 0 0 0 -0.6174 -3.1172 2.3888 N 0 0 0 0 0 0 -0.7142 -2.3073 1.2772 C 0 0 0 0 0 0 -1.2927 -2.7338 0.1983 N 0 0 0 0 0 0 -1.4360 -1.8858 -0.8948 C 0 0 0 0 0 0 -1.7191 -2.2954 -2.0195 O 0 0 0 0 0 0 -1.3482 -0.3680 -0.6772 C 0 0 0 0 0 0 -0.0402 0.0585 0.0122 C 0 0 2 0 0 0 0.7938 -0.3226 -0.5771 H 0 0 0 0 0 0 0.0789 -0.7221 1.6398 S 0 0 0 0 0 0 0.1118 1.5824 0.0135 C 0 0 0 0 0 0 -0.8880 2.2827 -0.2627 O 0 0 0 0 0 0 -3.0519 -10.1888 3.0756 H 0 0 0 0 0 0 -2.9007 -9.0494 5.2848 H 0 0 0 0 0 0 -1.9318 -6.7672 5.4443 H 0 0 0 0 0 0 -1.2465 -6.7771 1.1766 H 0 0 0 0 0 0 -2.2195 -9.0439 1.0284 H 0 0 0 0 0 0 -1.6047 -4.6700 1.5452 H 0 0 0 0 0 0 -0.1631 -2.8320 3.2493 H 0 0 0 0 0 0 -2.2078 -0.0389 -0.0923 H 0 0 0 0 0 0 -1.4328 0.1305 -1.6444 H 0 0 0 0 0 0 1.2452 2.0275 0.2946 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC00528521 > 16_S_18_19_15_17 > -33.5567 > 0.000118282 > 1 > 16_S_18_19_15_17 > 16_S_18_19_15_17 > ZINC00528521-45 $$$$ ZINC00552489 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -7.2767 0.9538 -0.0675 C 0 0 0 0 0 0 -6.3433 -0.0914 -0.1971 C 0 0 0 0 0 0 -4.9675 0.1684 -0.0404 C 0 0 0 0 0 0 -4.5058 1.4741 0.2472 C 0 0 0 0 0 0 -5.4544 2.5147 0.3751 C 0 0 0 0 0 0 -6.8311 2.2577 0.2186 C 0 0 0 0 0 0 -3.0689 1.7483 0.4162 C 0 0 0 0 0 0 -2.4703 2.9118 0.8438 C 0 0 0 0 0 0 -0.7320 2.8011 0.8936 S 0 0 0 0 0 0 -0.8679 1.1465 0.3226 C 0 0 0 0 0 0 -2.1244 0.7527 0.1259 N 0 0 0 0 0 0 0.2256 0.3344 0.0974 N 0 0 0 0 0 0 1.4806 0.8754 -0.1744 N 0 0 0 0 0 0 2.3782 0.2428 -0.9280 C 0 0 0 0 0 0 2.1636 -0.8740 -1.4073 O 0 0 0 0 0 0 3.6821 0.9860 -1.2247 C 0 0 0 0 0 0 4.4859 1.3819 0.0389 C 0 0 0 0 0 0 3.9919 2.6640 0.7162 C 0 0 0 0 0 0 2.8347 3.0684 0.4588 O 0 0 0 0 0 0 -8.3317 0.7553 -0.1882 H 0 0 0 0 0 0 -6.6784 -1.0944 -0.4170 H 0 0 0 0 0 0 -4.2624 -0.6443 -0.1416 H 0 0 0 0 0 0 -5.1323 3.5219 0.5898 H 0 0 0 0 0 0 -7.5442 3.0630 0.3172 H 0 0 0 0 0 0 -2.9364 3.8363 1.1384 H 0 0 0 0 0 0 0.0592 -0.5506 -0.3596 H 0 0 0 0 0 0 1.7235 1.8057 0.2087 H 0 0 0 0 0 0 4.2998 0.3457 -1.8528 H 0 0 0 0 0 0 3.4537 1.8693 -1.8224 H 0 0 0 0 0 0 4.4720 0.5788 0.7754 H 0 0 0 0 0 0 5.5298 1.5377 -0.2302 H 0 0 0 0 0 0 4.7862 3.2135 1.5039 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC00552489 > -57.5038 > 0.000145409 > 1 > ZINC00552489-46 $$$$ ZINC00563491 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -6.5681 0.7304 -0.7455 C 0 0 0 0 0 0 -5.3543 1.4457 -0.6996 C 0 0 0 0 0 0 -4.1714 0.8507 -0.2094 C 0 0 0 0 0 0 -4.2494 -0.5011 0.2394 C 0 0 0 0 0 0 -5.4576 -1.2222 0.1981 C 0 0 0 0 0 0 -6.6196 -0.6027 -0.2959 C 0 0 0 0 0 0 -8.3589 -1.6246 -0.3592 Br 0 0 0 0 0 0 -2.6658 -1.0264 0.8013 S 0 0 0 0 0 0 -2.0376 0.5842 0.3899 C 0 0 0 0 0 0 -2.9262 1.4523 -0.1111 N 0 0 0 0 0 0 -0.7023 1.0171 0.5469 N 0 0 0 0 0 0 0.3373 0.3694 1.0903 C 0 0 0 0 0 0 0.2736 -0.7505 1.6009 O 0 0 0 0 0 0 1.6703 1.1225 1.1204 C 0 0 0 0 0 0 2.2932 1.3460 -0.2781 C 0 0 0 0 0 0 1.6286 2.4686 -1.0768 C 0 0 0 0 0 0 0.6341 3.0408 -0.5748 O 0 0 0 0 0 0 -7.4621 1.2022 -1.1260 H 0 0 0 0 0 0 -5.3034 2.4671 -1.0440 H 0 0 0 0 0 0 -5.4893 -2.2439 0.5425 H 0 0 0 0 0 0 -0.4383 1.9195 0.1209 H 0 0 0 0 0 0 1.5325 2.0739 1.6360 H 0 0 0 0 0 0 2.3693 0.5513 1.7300 H 0 0 0 0 0 0 3.3464 1.6023 -0.1738 H 0 0 0 0 0 0 2.2509 0.4316 -0.8697 H 0 0 0 0 0 0 2.1238 2.7226 -2.1916 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC00563491 > -63.1642 > 6.68876e-05 > 1 > ZINC00563491-47 $$$$ ZINC00642663 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.5696 2.5490 -0.4528 C 0 0 0 0 0 0 3.5620 3.6541 0.4214 C 0 0 0 0 0 0 2.3615 4.0696 1.0377 C 0 0 0 0 0 0 1.1683 3.3694 0.7646 C 0 0 0 0 0 0 1.1725 2.2539 -0.0939 C 0 0 0 0 0 0 2.3758 1.8478 -0.7089 C 0 0 0 0 0 0 0.0282 1.5831 -0.2988 N 0 0 0 0 0 0 -0.2115 -0.1097 -0.1318 S 0 0 0 0 0 0 -1.6470 -0.2684 0.1430 O 0 0 0 0 0 0 0.4184 -0.7361 -1.3045 O 0 0 0 0 0 0 0.7209 -0.5051 1.3474 C 0 0 0 0 0 0 1.9872 -1.1132 1.2383 C 0 0 0 0 0 0 2.7238 -1.4025 2.4051 C 0 0 0 0 0 0 2.1934 -1.0808 3.6710 C 0 0 0 0 0 0 0.9282 -0.4678 3.7744 C 0 0 0 0 0 0 0.1881 -0.1788 2.6097 C 0 0 0 0 0 0 3.3119 -1.5272 5.4392 I 0 0 0 0 0 0 2.3487 5.2369 1.9833 C 0 0 0 0 0 0 1.2654 5.5516 2.5252 O 0 0 0 0 0 0 4.4919 2.2429 -0.9221 H 0 0 0 0 0 0 4.4733 4.1969 0.6315 H 0 0 0 0 0 0 0.2597 3.6989 1.2486 H 0 0 0 0 0 0 2.3885 1.0027 -1.3814 H 0 0 0 0 0 0 -0.7886 2.0965 -0.0113 H 0 0 0 0 0 0 2.3874 -1.3429 0.2617 H 0 0 0 0 0 0 3.6980 -1.8626 2.3306 H 0 0 0 0 0 0 0.5311 -0.2107 4.7455 H 0 0 0 0 0 0 -0.7775 0.3014 2.6736 H 0 0 0 0 0 0 3.4197 5.8450 2.2009 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC00642663 > -24.746 > 0.000126262 > 1 > ZINC00642663-48 $$$$ ZINC00778022 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.3601 -4.9460 0.4077 C 0 0 0 0 0 0 -4.6715 -4.4892 0.6344 C 0 0 0 0 0 0 -4.9502 -3.1064 0.6905 C 0 0 0 0 0 0 -3.8993 -2.1809 0.4983 C 0 0 0 0 0 0 -2.5785 -2.6329 0.2663 C 0 0 0 0 0 0 -2.3157 -4.0194 0.2344 C 0 0 0 0 0 0 -1.4686 -1.7601 0.1264 N 0 0 0 0 0 0 -1.4302 -0.5121 -0.3675 C 0 0 0 0 0 0 -2.3939 0.1337 -0.7663 O 0 0 0 0 0 0 -0.0644 0.1149 -0.3690 C 0 0 0 0 0 0 1.0913 -0.6433 -0.6635 C 0 0 0 0 0 0 2.3561 -0.0253 -0.6794 C 0 0 0 0 0 0 2.4848 1.3536 -0.4200 C 0 0 0 0 0 0 1.3312 2.1309 -0.1522 C 0 0 0 0 0 0 0.0676 1.4994 -0.1244 C 0 0 0 0 0 0 1.4156 3.5770 0.1010 N 0 3 0 0 0 0 0.7823 4.0232 1.0519 O 0 0 0 0 0 0 2.0796 4.2657 -0.6661 O 0 5 0 0 0 0 4.3495 2.1411 -0.4085 Br 0 0 0 0 0 0 -6.3501 -2.6301 0.9679 C 0 0 0 0 0 0 -6.5606 -1.4016 1.0701 O 0 0 0 0 0 0 -3.1626 -6.0066 0.3752 H 0 0 0 0 0 0 -5.4803 -5.1920 0.7787 H 0 0 0 0 0 0 -4.1351 -1.1270 0.5534 H 0 0 0 0 0 0 -1.3147 -4.3871 0.0700 H 0 0 0 0 0 0 -0.5795 -2.1452 0.3884 H 0 0 0 0 0 0 1.0172 -1.6973 -0.8908 H 0 0 0 0 0 0 3.2393 -0.6093 -0.8937 H 0 0 0 0 0 0 -0.8160 2.0902 0.0798 H 0 0 0 0 0 0 -7.2559 -3.4839 1.1008 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 M CHG 3 16 1 18 -1 30 -1 M END > ZINC00778022 > 14.2398 > 0.000111677 > 1 > ZINC00778022-49 $$$$ ZINC00802047 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 8.6981 7.5629 0.6390 C 0 0 0 0 0 0 9.0063 6.1914 0.7215 C 0 0 0 0 0 0 8.0226 5.2282 0.4238 C 0 0 0 0 0 0 6.7233 5.6288 0.0453 C 0 0 0 0 0 0 6.4236 7.0059 -0.0457 C 0 0 0 0 0 0 7.4065 7.9697 0.2527 C 0 0 0 0 0 0 5.6621 4.5777 -0.2762 C 0 0 1 0 0 0 6.0866 3.6377 0.0803 H 0 0 0 0 0 0 4.3745 4.8038 0.5590 C 0 0 0 0 0 0 3.3491 3.6605 0.6668 C 0 0 0 0 0 0 2.3613 3.8758 1.3716 O 0 0 0 0 0 0 3.5604 2.5081 0.0042 N 0 0 0 0 0 0 2.7763 1.3302 -0.0111 C 0 0 0 0 0 0 1.7622 1.0737 0.8277 N 0 0 0 0 0 0 1.1761 -0.1697 0.5903 C 0 0 0 0 0 0 1.7655 -0.8665 -0.4339 C 0 0 0 0 0 0 3.0870 0.0217 -1.1447 S 0 0 0 0 0 0 5.4179 4.5029 -1.8125 C 0 0 0 0 0 0 5.8030 3.1548 -2.4179 C 0 0 0 0 0 0 5.5399 2.1405 -1.7348 O 0 0 0 0 0 0 9.4538 8.3009 0.8625 H 0 0 0 0 0 0 9.9985 5.8736 1.0051 H 0 0 0 0 0 0 8.2698 4.1770 0.4749 H 0 0 0 0 0 0 5.4391 7.3245 -0.3545 H 0 0 0 0 0 0 7.1689 9.0202 0.1776 H 0 0 0 0 0 0 3.8478 5.6880 0.2018 H 0 0 0 0 0 0 4.6685 5.0254 1.5853 H 0 0 0 0 0 0 4.3806 2.4491 -0.6237 H 0 0 0 0 0 0 0.3422 -0.4783 1.2033 H 0 0 0 0 0 0 1.5107 -1.8413 -0.8158 H 0 0 0 0 0 0 4.3697 4.6768 -2.0517 H 0 0 0 0 0 0 5.9772 5.2779 -2.3374 H 0 0 0 0 0 0 6.2962 3.1544 -3.5627 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 18 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC00802047 > 7_S_4_18_9_8 > -29.7223 > 6.46792e-05 > 1 > 7_S_4_18_9_8 > 7_S_4_18_9_8 > ZINC00802047-50 $$$$ ZINC00836100 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.4972 0.3211 -4.3458 C 0 0 0 0 0 0 -3.1398 1.7560 -3.9764 C 0 0 0 0 0 0 -3.7345 2.6675 -4.5519 O 0 0 0 0 0 0 -2.1147 1.9751 -2.9348 C 0 0 0 0 0 0 -1.3305 3.0477 -2.7848 C 0 0 0 0 0 0 -0.4405 2.8355 -1.6707 C 0 0 0 0 0 0 0.3952 3.6423 -1.2601 O 0 0 0 0 0 0 -0.7070 1.6119 -1.1796 N 0 0 0 0 0 0 -1.8105 0.9419 -1.8785 C 0 0 1 0 0 0 -1.4505 0.0422 -2.3811 H 0 0 0 0 0 0 -2.9698 0.5921 -0.9448 C 0 0 0 0 0 0 -3.9545 1.5445 -0.5938 C 0 0 0 0 0 0 -5.0029 1.1908 0.2780 C 0 0 0 0 0 0 -5.0676 -0.1088 0.8145 C 0 0 0 0 0 0 -4.0808 -1.0552 0.4828 C 0 0 0 0 0 0 -3.0349 -0.7046 -0.3922 C 0 0 0 0 0 0 -6.5742 -0.6094 2.0635 Br 0 0 0 0 0 0 0.0924 0.9151 -0.1697 C 0 0 0 0 0 0 0.6493 -0.3833 -0.7397 C 0 0 0 0 0 0 1.2324 -0.3098 -1.8425 O 0 0 0 0 0 0 -1.2754 4.1664 -3.5222 O 0 0 0 0 0 0 -4.0468 -0.1520 -3.5324 H 0 0 0 0 0 0 -4.1172 0.3034 -5.2415 H 0 0 0 0 0 0 -2.5928 -0.2558 -4.5388 H 0 0 0 0 0 0 -3.9121 2.5502 -0.9862 H 0 0 0 0 0 0 -5.7563 1.9174 0.5420 H 0 0 0 0 0 0 -4.1161 -2.0477 0.9064 H 0 0 0 0 0 0 -2.2624 -1.4288 -0.6217 H 0 0 0 0 0 0 0.9307 1.5237 0.1694 H 0 0 0 0 0 0 -0.5242 0.7005 0.7025 H 0 0 0 0 0 0 -0.5583 4.6686 -3.1562 H 0 0 0 0 0 0 0.3801 -1.4344 -0.1227 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 21 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC00836100 > 9_S_8_4_11_10 > -19.7985 > 5.3253e-05 > 1 > 9_S_8_4_11_10 > 9_S_8_4_11_10 > ZINC00836100-51 $$$$ ZINC00873445 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 3.1417 -0.9628 0.2235 C 0 0 0 0 0 0 2.8665 0.3429 0.6726 C 0 0 0 0 0 0 3.8213 1.3686 0.5066 C 0 0 0 0 0 0 5.0404 0.9992 -0.1315 C 0 0 0 0 0 0 5.3094 -0.2538 -0.5680 N 0 0 0 0 0 0 4.3793 -1.2041 -0.3860 C 0 0 0 0 0 0 6.3933 2.0762 -0.5066 S 0 0 0 0 0 0 5.7195 3.2239 -1.7409 C 0 0 0 0 0 0 6.2027 4.6567 -1.5438 C 0 0 0 0 0 0 6.8646 5.1959 -2.4339 O 0 0 0 0 0 0 5.8400 5.2298 -0.3883 N 0 0 0 0 0 0 6.1090 6.5157 0.1213 C 0 0 0 0 0 0 6.8358 7.4523 -0.5034 N 0 0 0 0 0 0 6.9337 8.6282 0.2408 C 0 0 0 0 0 0 6.2720 8.5741 1.4418 C 0 0 0 0 0 0 5.4946 7.0318 1.6849 S 0 0 0 0 0 0 3.4728 2.7454 1.0159 C 0 0 0 0 0 0 4.3230 3.6595 1.0372 O 0 0 0 0 0 0 2.4185 -1.7533 0.3493 H 0 0 0 0 0 0 1.9187 0.5486 1.1491 H 0 0 0 0 0 0 4.6288 -2.1921 -0.7436 H 0 0 0 0 0 0 5.9883 2.8706 -2.7355 H 0 0 0 0 0 0 4.6308 3.2172 -1.6873 H 0 0 0 0 0 0 5.2597 4.6261 0.2285 H 0 0 0 0 0 0 7.4968 9.4558 -0.1649 H 0 0 0 0 0 0 6.1904 9.3388 2.1965 H 0 0 0 0 0 0 2.3033 2.9519 1.4036 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC00873445 > -68.3551 > 8.74069e-05 > 1 > ZINC00873445-52 $$$$ ZINC00874409 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -3.2524 0.3088 0.4268 C 0 0 0 0 0 0 -4.6607 0.3592 0.4460 C 0 0 0 0 0 0 -5.3331 1.4820 -0.0709 C 0 0 0 0 0 0 -4.5959 2.5536 -0.6071 C 0 0 0 0 0 0 -3.1879 2.5012 -0.6255 C 0 0 0 0 0 0 -2.4991 1.3784 -0.1087 C 0 0 0 0 0 0 -1.0275 1.3140 -0.1215 C 0 0 0 0 0 0 -0.1871 0.2802 0.3968 C 0 0 0 0 0 0 1.0706 0.7295 0.1156 C 0 0 0 0 0 0 0.9721 1.9385 -0.5157 N 0 0 0 0 0 0 1.7576 2.4880 -0.8491 H 0 0 0 0 0 0 -0.3188 2.3074 -0.6653 N 0 0 0 0 0 0 2.2643 0.1620 0.3900 N 0 0 0 0 0 0 2.5750 -1.0742 0.7900 C 0 0 0 0 0 0 1.7538 -1.9462 1.0816 O 0 0 0 0 0 0 4.0747 -1.3532 0.9305 C 0 0 0 0 0 0 4.8645 -1.2535 -0.4005 C 0 0 0 0 0 0 5.1535 0.1773 -0.8708 C 0 0 0 0 0 0 4.5650 1.1274 -0.3028 O 0 0 0 0 0 0 -7.0571 1.5442 -0.0468 Cl 0 0 0 0 0 0 -2.7517 -0.5607 0.8256 H 0 0 0 0 0 0 -5.2250 -0.4645 0.8570 H 0 0 0 0 0 0 -5.1085 3.4164 -1.0052 H 0 0 0 0 0 0 -2.6314 3.3296 -1.0401 H 0 0 0 0 0 0 -0.4553 -0.6404 0.8912 H 0 0 0 0 0 0 3.1154 0.7006 0.1393 H 0 0 0 0 0 0 4.4944 -0.6697 1.6697 H 0 0 0 0 0 0 4.1964 -2.3548 1.3411 H 0 0 0 0 0 0 5.8246 -1.7559 -0.2895 H 0 0 0 0 0 0 4.3354 -1.7733 -1.1991 H 0 0 0 0 0 0 5.9408 0.2963 -1.8277 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC00874409 > -53.1972 > 8.83261e-05 > 1 > ZINC00874409-53 $$$$ ZINC00874982 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.0605 0.3472 1.6671 C 0 0 0 0 0 0 1.4357 1.1169 0.5482 C 0 0 0 0 0 0 2.6821 0.9002 -0.0729 C 0 0 0 0 0 0 3.5594 -0.0873 0.4257 C 0 0 0 0 0 0 3.1804 -0.8549 1.5438 C 0 0 0 0 0 0 1.9343 -0.6398 2.1637 C 0 0 0 0 0 0 4.7516 -0.3267 -0.1362 N 0 0 0 0 0 0 5.3101 0.1780 -1.3789 C 0 0 0 0 0 0 6.5782 -0.5292 -1.7052 C 0 0 0 0 0 0 7.8059 -0.0141 -1.8367 N 0 0 0 0 0 0 8.6562 -1.1024 -1.8133 N 0 0 0 0 0 0 7.8604 -2.1675 -1.6571 C 0 0 0 0 0 0 6.5454 -1.8804 -1.7520 O 0 0 0 0 0 0 8.3136 -3.8391 -1.3897 S 0 0 0 0 0 0 8.0299 -3.8441 0.4135 C 0 0 0 0 0 0 6.6557 -3.4185 0.9344 C 0 0 0 0 0 0 6.4357 -2.1924 1.0606 O 0 0 0 0 0 0 0.1051 0.5100 2.1432 H 0 0 0 0 0 0 0.7689 1.8736 0.1641 H 0 0 0 0 0 0 2.9578 1.4977 -0.9277 H 0 0 0 0 0 0 3.8489 -1.6200 1.9214 H 0 0 0 0 0 0 1.6568 -1.2398 3.0172 H 0 0 0 0 0 0 5.3441 -1.0584 0.3165 H 0 0 0 0 0 0 4.6037 0.0290 -2.1951 H 0 0 0 0 0 0 5.5099 1.2456 -1.2890 H 0 0 0 0 0 0 8.2374 -4.8456 0.7873 H 0 0 0 0 0 0 8.7680 -3.1862 0.8711 H 0 0 0 0 0 0 5.8374 -4.3227 1.1973 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC00874982 > -35.7375 > 0.000102366 > 1 > ZINC00874982-54 $$$$ ZINC00936719 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -3.4711 2.4756 -0.9048 C 0 0 0 0 0 0 -2.2425 1.7972 -1.0327 C 0 0 0 0 0 0 -1.2787 1.8559 -0.0023 C 0 0 0 0 0 0 -1.5723 2.5850 1.1705 C 0 0 0 0 0 0 -2.7992 3.2646 1.3025 C 0 0 0 0 0 0 -3.7462 3.2260 0.2567 C 0 0 0 0 0 0 -4.9910 4.0059 0.3435 C 0 0 0 0 0 0 -5.0489 5.2989 0.2679 N 0 0 0 0 0 0 -3.9046 6.0478 0.0362 N 0 0 0 0 0 0 -3.4195 6.1009 -1.2510 C 0 0 0 0 0 0 -4.0105 5.6476 -2.2377 O 0 0 0 0 0 0 -2.1028 6.7617 -1.4307 C 0 0 0 0 0 0 -1.5324 7.3554 -0.4351 N 0 0 0 0 0 0 -2.1554 7.3530 0.7906 N 0 0 0 0 0 0 -1.6685 7.8350 1.5334 H 0 0 0 0 0 0 -3.3340 6.7382 1.0967 C 0 0 0 0 0 0 -3.9199 6.8963 2.6545 S 0 0 0 0 0 0 0.0479 1.1624 -0.1573 C 0 0 0 0 0 0 0.2729 0.5296 -1.2128 O 0 0 0 0 0 0 -4.1808 2.4466 -1.7185 H 0 0 0 0 0 0 -2.0161 1.2377 -1.9296 H 0 0 0 0 0 0 -0.8360 2.6237 1.9612 H 0 0 0 0 0 0 -2.9978 3.8299 2.2014 H 0 0 0 0 0 0 -5.9207 3.4513 0.4670 H 0 0 0 0 0 0 -1.6264 6.7392 -2.4106 H 0 0 0 0 0 0 0.8836 1.2564 0.7690 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC00936719 > 48.7037 > 7.11953e-05 > 1 > ZINC00936719-55 $$$$ ZINC01007354 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.9076 -0.3063 1.5453 C 0 0 0 0 0 0 2.0037 0.5260 1.8476 C 0 0 0 0 0 0 2.2838 1.6605 1.0555 C 0 0 0 0 0 0 1.4451 1.9501 -0.0427 C 0 0 0 0 0 0 0.3484 1.1189 -0.3472 C 0 0 0 0 0 0 0.0813 -0.0216 0.4370 C 0 0 0 0 0 0 -1.0729 -0.8674 0.1171 C 0 0 0 0 0 0 -1.0786 -2.2033 -0.0730 C 0 0 0 0 0 0 0.0071 -3.1867 -0.1586 C 0 0 0 0 0 0 1.4118 -3.0729 -0.1311 C 0 0 0 0 0 0 2.1799 -4.2531 -0.2557 C 0 0 0 0 0 0 1.5513 -5.5121 -0.4135 C 0 0 0 0 0 0 0.1437 -5.6139 -0.4620 C 0 0 0 0 0 0 -0.5931 -4.4250 -0.3356 C 0 0 0 0 0 0 -1.9762 -4.2479 -0.3878 N 0 0 0 0 0 0 -2.3161 -2.9583 -0.2616 C 0 0 0 0 0 0 -3.4724 -2.5445 -0.3023 O 0 0 0 0 0 0 4.1956 -4.1563 -0.2216 Br 0 0 0 0 0 0 3.4538 2.5504 1.3803 C 0 0 0 0 0 0 3.6704 3.5461 0.6535 O 0 0 0 0 0 0 0.7072 -1.1629 2.1708 H 0 0 0 0 0 0 2.6419 0.3088 2.6925 H 0 0 0 0 0 0 1.6570 2.8220 -0.6454 H 0 0 0 0 0 0 -0.2801 1.3618 -1.1905 H 0 0 0 0 0 0 -2.0243 -0.3534 0.1311 H 0 0 0 0 0 0 1.9051 -2.1173 -0.0328 H 0 0 0 0 0 0 2.1612 -6.3981 -0.5084 H 0 0 0 0 0 0 -0.3402 -6.5695 -0.5987 H 0 0 0 0 0 0 -2.6366 -4.9939 -0.5289 H 0 0 0 0 0 0 4.1693 2.2643 2.3666 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC01007354 > 17.8627 > 8.8077e-05 > 1 > ZINC01007354-56 $$$$ ZINC01020650 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.4950 4.1223 0.2152 C 0 0 0 0 0 0 1.2751 3.4094 0.0770 O 0 0 0 0 0 0 1.3265 2.0325 0.0646 C 0 0 0 0 0 0 0.1003 1.3486 -0.0500 C 0 0 0 0 0 0 0.0578 -0.0592 -0.0706 C 0 0 0 0 0 0 1.2480 -0.8119 0.0107 C 0 0 0 0 0 0 2.4803 -0.1314 0.1423 C 0 0 0 0 0 0 2.5212 1.2771 0.1647 C 0 0 0 0 0 0 1.1858 -2.3128 0.0018 C 0 0 0 0 0 0 0.2236 -2.9188 0.4729 O 0 0 0 0 0 0 2.2053 -2.9290 -0.6066 N 0 0 0 0 0 0 2.2992 -4.3186 -0.6414 N 0 0 0 0 0 0 3.5249 -4.9497 -0.5368 C 0 0 0 0 0 0 3.6817 -6.1347 0.0324 N 0 0 0 0 0 0 5.0250 -6.5470 0.0267 C 0 0 0 0 0 0 5.8626 -5.6324 -0.5636 C 0 0 0 0 0 0 5.0166 -4.2255 -1.1335 S 0 0 0 0 0 0 5.5294 -7.8347 0.5949 C 0 0 0 0 0 0 6.7585 -8.0695 0.5230 O 0 0 0 0 0 0 3.1729 3.9167 -0.6143 H 0 0 0 0 0 0 2.2883 5.1924 0.2141 H 0 0 0 0 0 0 2.9915 3.8836 1.1568 H 0 0 0 0 0 0 -0.8190 1.9114 -0.1181 H 0 0 0 0 0 0 -0.8933 -0.5674 -0.1502 H 0 0 0 0 0 0 3.4037 -0.6837 0.2418 H 0 0 0 0 0 0 3.4841 1.7532 0.2664 H 0 0 0 0 0 0 2.9732 -2.4242 -1.0214 H 0 0 0 0 0 0 1.5598 -4.8027 -0.1438 H 0 0 0 0 0 0 6.9287 -5.7609 -0.6682 H 0 0 0 0 0 0 4.7340 -8.6414 1.1243 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC01020650 > -1.04933 > 0.000129497 > 1 > ZINC01020650-57 $$$$ ZINC01096398 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.4714 -0.9533 -1.2629 C 0 0 0 0 0 0 0.4550 -0.2084 -0.6338 C 0 0 0 0 0 0 0.5941 1.1878 -0.4842 C 0 0 0 0 0 0 1.7616 1.8339 -0.9478 C 0 0 0 0 0 0 2.7615 1.0899 -1.6052 C 0 0 0 0 0 0 2.6198 -0.3029 -1.7536 C 0 0 0 0 0 0 4.0633 -1.3707 -2.6791 Br 0 0 0 0 0 0 1.8927 3.2862 -0.7704 C 0 0 0 0 0 0 2.1080 3.9392 0.3983 C 0 0 0 0 0 0 2.4337 3.2638 1.6738 C 0 0 0 0 0 0 2.7251 2.0691 1.7932 O 0 0 0 0 0 0 2.4843 4.0399 2.7688 N 0 0 0 0 0 0 2.2858 5.3635 2.8162 C 0 0 0 0 0 0 2.3793 5.9945 3.8665 O 0 0 0 0 0 0 2.0825 5.9866 1.6474 N 0 0 0 0 0 0 1.9917 5.4054 0.4408 C 0 0 0 0 0 0 1.8610 6.1237 -0.5564 O 0 0 0 0 0 0 -0.4006 1.9533 0.0675 O 0 0 0 0 0 0 -0.8481 1.5614 1.3646 C 0 0 0 0 0 0 -1.0999 2.7854 2.2563 C 0 0 0 0 0 0 -0.5794 3.8782 1.9286 O 0 0 0 0 0 0 1.3668 -2.0212 -1.3788 H 0 0 0 0 0 0 -0.4368 -0.7016 -0.2774 H 0 0 0 0 0 0 3.6477 1.5810 -1.9764 H 0 0 0 0 0 0 1.6401 3.8686 -1.6437 H 0 0 0 0 0 0 2.6198 3.5689 3.6458 H 0 0 0 0 0 0 1.9355 6.9792 1.6845 H 0 0 0 0 0 0 -1.7699 0.9875 1.2715 H 0 0 0 0 0 0 -0.1163 0.9322 1.8741 H 0 0 0 0 0 0 -1.7822 2.5992 3.2864 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC01096398 > -49.2564 > 0.000228718 > 1 > ZINC01096398-58 $$$$ ZINC01135759 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -1.4330 2.9517 -0.9592 C 0 0 0 0 0 0 -0.6355 3.6855 -0.0617 C 0 0 0 0 0 0 0.5553 3.1277 0.4564 C 0 0 0 0 0 0 0.9411 1.8197 0.0807 C 0 0 0 0 0 0 0.1362 1.0939 -0.8254 C 0 0 0 0 0 0 -1.0461 1.6551 -1.3415 C 0 0 0 0 0 0 -2.0218 0.7546 -2.4444 Cl 0 0 0 0 0 0 2.2039 1.2775 0.6147 C 0 0 0 0 0 0 2.5040 0.0517 1.0930 C 0 0 0 0 0 0 1.5900 -1.0768 1.3269 C 0 0 0 0 0 0 0.3775 -1.1239 1.1370 O 0 0 0 0 0 0 2.2366 -2.1352 1.8209 N 0 0 0 0 0 0 3.5299 -1.9886 2.0329 C 0 0 0 0 0 0 4.2425 -2.8791 2.4895 O 0 0 0 0 0 0 4.1283 -0.4204 1.6109 S 0 0 0 0 0 0 1.3360 3.8137 1.3581 O 0 0 0 0 0 0 1.7582 5.1256 0.9704 C 0 0 0 0 0 0 2.8113 5.1033 -0.1483 C 0 0 0 0 0 0 3.7386 4.2665 -0.0620 O 0 0 0 0 0 0 -2.3377 3.3853 -1.3568 H 0 0 0 0 0 0 -0.9444 4.6772 0.2290 H 0 0 0 0 0 0 0.4288 0.1052 -1.1417 H 0 0 0 0 0 0 3.0267 1.9768 0.5425 H 0 0 0 0 0 0 1.7559 -2.9891 2.0345 H 0 0 0 0 0 0 0.9222 5.7641 0.6875 H 0 0 0 0 0 0 2.2170 5.5972 1.8385 H 0 0 0 0 0 0 2.6751 5.9391 -1.0685 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC01135759 > -10.2965 > 7.92311e-05 > 1 > ZINC01135759-59 $$$$ ZINC01143015 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 3.8490 -1.7156 -8.2343 C 0 0 0 0 0 0 4.2955 -0.9505 -7.1417 C 0 0 0 0 0 0 4.3736 -1.5471 -5.8692 C 0 0 0 0 0 0 3.9852 -2.8985 -5.7555 C 0 0 0 0 0 0 3.5661 -3.6431 -6.8029 N 0 0 0 0 0 0 3.4931 -3.0560 -8.0109 C 0 0 0 0 0 0 4.8438 -0.7669 -4.7100 C 0 0 0 0 0 0 4.8731 -1.1963 -3.5148 N 0 0 0 0 0 0 5.3807 -0.2487 -2.5775 N 0 0 0 0 0 0 4.4552 0.1680 -1.7740 C 0 0 0 0 0 0 4.7855 1.0711 -0.7905 N 0 0 0 0 0 0 3.8248 1.5384 0.0084 C 0 0 0 0 0 0 4.0547 2.3475 0.9062 O 0 0 0 0 0 0 2.4314 0.9917 -0.2812 C 0 0 2 0 0 0 2.0959 0.4393 0.5971 H 0 0 0 0 0 0 2.6784 -0.1647 -1.6508 S 0 0 0 0 0 0 1.4545 2.1363 -0.6254 C 0 0 0 0 0 0 0.0078 1.6666 -0.6766 C 0 0 0 0 0 0 -0.3511 0.7968 0.1458 O 0 0 0 0 0 0 3.7736 -1.2848 -9.2213 H 0 0 0 0 0 0 4.5727 0.0840 -7.2848 H 0 0 0 0 0 0 4.0211 -3.4116 -4.8052 H 0 0 0 0 0 0 3.1457 -3.6742 -8.8255 H 0 0 0 0 0 0 5.1783 0.2505 -4.9380 H 0 0 0 0 0 0 5.7329 1.3815 -0.6755 H 0 0 0 0 0 0 1.7167 2.5954 -1.5782 H 0 0 0 0 0 0 1.5029 2.9206 0.1296 H 0 0 0 0 0 0 -0.7226 2.2102 -1.5313 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC01143015 > 14_R_16_12_17_15 > -67.302 > 0.000128429 > 1 > 14_R_16_12_17_15 > 14_R_16_12_17_15 > ZINC01143015-60 $$$$ ZINC01171783 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.3316 9.2703 1.6042 C 0 0 0 0 0 0 1.1587 8.0015 2.1857 C 0 0 0 0 0 0 0.0772 7.7435 3.0579 C 0 0 0 0 0 0 -0.8343 8.7912 3.3621 C 0 0 0 0 0 0 -0.6529 10.0663 2.7752 C 0 0 0 0 0 0 0.4229 10.3010 1.8985 C 0 0 0 0 0 0 -1.7307 11.3726 3.1245 Cl 0 0 0 0 0 0 -2.1449 8.5654 4.4766 Cl 0 0 0 0 0 0 -0.0374 6.3733 3.5987 C 0 0 0 0 0 0 -1.1044 5.6797 3.6187 N 0 0 0 0 0 0 -0.9375 4.3550 4.1381 N 0 0 0 0 0 0 -0.8399 3.4770 3.1903 C 0 0 0 0 0 0 -0.6851 2.1495 3.5158 N 0 0 0 0 0 0 -0.4783 1.2652 2.5378 C 0 0 0 0 0 0 -0.3350 0.0633 2.7571 O 0 0 0 0 0 0 -0.4248 1.8648 1.1369 C 0 0 1 0 0 0 -1.2052 1.4065 0.5284 H 0 0 0 0 0 0 -0.8100 3.6137 1.3845 S 0 0 0 0 0 0 0.9669 1.6413 0.5095 C 0 0 0 0 0 0 1.0159 2.0946 -0.9412 C 0 0 0 0 0 0 0.0564 1.7786 -1.6762 O 0 0 0 0 0 0 2.1543 9.4465 0.9255 H 0 0 0 0 0 0 1.8522 7.2091 1.9356 H 0 0 0 0 0 0 0.5489 11.2765 1.4524 H 0 0 0 0 0 0 0.9036 5.9422 3.9553 H 0 0 0 0 0 0 -0.7134 1.8487 4.4731 H 0 0 0 0 0 0 1.2246 0.5825 0.5216 H 0 0 0 0 0 0 1.7372 2.1634 1.0765 H 0 0 0 0 0 0 2.0235 2.7462 -1.2884 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC01171783 > 16_S_18_14_19_17 > -25.5881 > 0.000139444 > 1 > 16_S_18_14_19_17 > 16_S_18_14_19_17 > ZINC01171783-61 $$$$ ZINC01196056 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.4767 -5.1207 -1.8790 C 0 0 0 0 0 0 2.4911 -6.5090 -2.1204 C 0 0 0 0 0 0 1.2845 -7.2317 -2.2425 C 0 0 0 0 0 0 0.0599 -6.5448 -2.0939 C 0 0 0 0 0 0 0.0387 -5.1567 -1.8524 C 0 0 0 0 0 0 1.2485 -4.4361 -1.7574 C 0 0 0 0 0 0 1.2281 -2.9288 -1.5863 C 0 0 0 0 0 0 1.2352 -2.4182 0.1805 S 0 0 0 0 0 0 2.5228 -2.7999 0.7801 O 0 0 0 0 0 0 -0.0307 -2.8369 0.8011 O 0 0 0 0 0 0 1.2085 -0.6306 0.0822 C 0 0 0 0 0 0 -0.0259 0.0475 0.0279 C 0 0 0 0 0 0 -0.0450 1.4531 -0.0845 C 0 0 0 0 0 0 1.1658 2.1716 -0.1495 C 0 0 0 0 0 0 2.3980 1.4886 -0.1046 C 0 0 0 0 0 0 2.4217 0.0831 0.0078 C 0 0 0 0 0 0 1.1353 4.1832 -0.3124 Br 0 0 0 0 0 0 1.3031 -8.7090 -2.5343 C 0 0 0 0 0 0 0.2125 -9.3137 -2.6464 O 0 0 0 0 0 0 3.4162 -4.5952 -1.7965 H 0 0 0 0 0 0 3.4279 -7.0382 -2.2237 H 0 0 0 0 0 0 -0.8628 -7.1015 -2.1770 H 0 0 0 0 0 0 -0.9138 -4.6590 -1.7493 H 0 0 0 0 0 0 0.3367 -2.5137 -2.0498 H 0 0 0 0 0 0 2.0994 -2.4880 -2.0643 H 0 0 0 0 0 0 -0.9480 -0.5144 0.0830 H 0 0 0 0 0 0 -0.9862 1.9823 -0.1189 H 0 0 0 0 0 0 3.3227 2.0450 -0.1543 H 0 0 0 0 0 0 3.3605 -0.4517 0.0476 H 0 0 0 0 0 0 2.4083 -9.2813 -2.6702 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC01196056 > 9.49953 > 0.000167328 > 1 > ZINC01196056-62 $$$$ ZINC01196900 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.7882 10.1644 5.2563 C 0 0 0 0 0 0 -1.3653 8.8247 5.3568 C 0 0 0 0 0 0 -0.9344 8.1342 4.2073 C 0 0 0 0 0 0 -0.9234 8.7811 2.9539 C 0 0 0 0 0 0 -1.3507 10.1219 2.8556 C 0 0 0 0 0 0 -1.7815 10.8125 4.0056 C 0 0 0 0 0 0 -0.4641 8.0276 1.7219 C 0 0 0 0 0 0 -1.3333 6.8930 1.4375 N 0 0 2 0 0 0 -1.3413 6.1839 -0.1217 S 0 0 0 0 0 0 -1.3151 7.2870 -1.0933 O 0 0 0 0 0 0 -2.4696 5.2429 -0.1258 O 0 0 0 0 0 0 0.2178 5.2679 -0.1616 C 0 0 0 0 0 0 0.1799 3.9168 0.2310 C 0 0 0 0 0 0 1.3442 3.1116 0.2460 C 0 0 0 0 0 0 2.5808 3.6987 -0.1470 C 0 0 0 0 0 0 2.6132 5.0517 -0.5378 C 0 0 0 0 0 0 1.4527 5.8465 -0.5448 C 0 0 0 0 0 0 1.6347 7.5095 -0.9890 Cl 0 0 0 0 0 0 4.1075 2.8789 -0.1379 Cl 0 0 0 0 0 0 1.1969 1.6790 0.6921 C 0 0 0 0 0 0 2.0423 0.8231 0.3614 O 0 0 0 0 0 0 -2.1199 10.6930 6.1379 H 0 0 0 0 0 0 -1.3726 8.3235 6.3139 H 0 0 0 0 0 0 -0.6145 7.1040 4.2851 H 0 0 0 0 0 0 -1.3528 10.6238 1.8985 H 0 0 0 0 0 0 -2.1090 11.8389 3.9271 H 0 0 0 0 0 0 0.5579 7.6751 1.8647 H 0 0 0 0 0 0 -0.4515 8.7006 0.8631 H 0 0 0 0 0 0 -2.2736 6.9838 1.8150 H 0 0 0 0 0 0 -0.7631 3.4813 0.5315 H 0 0 0 0 0 0 3.5577 5.4901 -0.8214 H 0 0 0 0 0 0 0.1868 1.3859 1.3698 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC01196900 > -4.56639 > 7.19944e-05 > 1 > 8_R_9_7_29 > 8_R_9_7_29 > ZINC01196900-63 $$$$ ZINC01198799 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.2612 3.2200 0.6290 C 0 0 0 0 0 0 -0.1384 4.0679 0.6962 C 0 0 0 0 0 0 1.1240 3.6264 0.2368 C 0 0 0 0 0 0 1.2415 2.3214 -0.2898 C 0 0 0 0 0 0 0.1207 1.4722 -0.3565 C 0 0 0 0 0 0 -1.1331 1.9209 0.1027 C 0 0 0 0 0 0 0.2579 0.2160 -0.8690 O 0 0 0 0 0 0 2.3111 4.5057 0.2928 C 0 0 0 0 0 0 2.3223 5.6599 0.8206 N 0 0 0 0 0 0 3.5776 6.3200 0.7145 N 0 0 0 0 0 0 3.4124 7.5733 0.4425 C 0 0 0 0 0 0 4.5210 8.3769 0.3094 N 0 0 0 0 0 0 4.3540 9.6685 0.0202 C 0 0 0 0 0 0 5.3049 10.4364 -0.1207 O 0 0 0 0 0 0 2.9007 10.1112 -0.1103 C 0 0 2 0 0 0 2.6960 10.8108 0.7007 H 0 0 0 0 0 0 1.9446 8.5997 0.1613 S 0 0 0 0 0 0 2.6328 10.7597 -1.4856 C 0 0 0 0 0 0 1.2862 11.4691 -1.5412 C 0 0 0 0 0 0 0.8651 12.0083 -0.4951 O 0 0 0 0 0 0 -2.2205 3.5729 0.9788 H 0 0 0 0 0 0 -0.2489 5.0674 1.0960 H 0 0 0 0 0 0 2.1965 1.9651 -0.6482 H 0 0 0 0 0 0 -2.0025 1.2822 0.0559 H 0 0 0 0 0 0 -0.5554 -0.2616 -0.9127 H 0 0 0 0 0 0 3.2187 4.0974 -0.1638 H 0 0 0 0 0 0 5.4446 7.9996 0.4172 H 0 0 0 0 0 0 3.3907 11.5098 -1.7100 H 0 0 0 0 0 0 2.6781 10.0147 -2.2794 H 0 0 0 0 0 0 0.7102 11.4810 -2.6492 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC01198799 > 15_R_17_13_18_16 > -37.4271 > 0.000112315 > 1 > 15_R_17_13_18_16 > 15_R_17_13_18_16 > ZINC01198799-64 $$$$ ZINC01231881 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.9709 -3.3460 -6.9076 C 0 0 0 0 0 0 3.4474 -2.5994 -5.8118 C 0 0 0 0 0 0 4.3789 -1.5524 -6.0044 C 0 0 0 0 0 0 4.8240 -1.2661 -7.3136 C 0 0 0 0 0 0 4.3509 -2.0131 -8.4089 C 0 0 0 0 0 0 3.4244 -3.0529 -8.2076 C 0 0 0 0 0 0 5.0060 -1.5937 -10.2724 Br 0 0 0 0 0 0 4.8854 -0.7565 -4.8660 C 0 0 0 0 0 0 4.6128 -0.9945 -3.6497 N 0 0 0 0 0 0 5.1954 -0.0638 -2.7449 N 0 0 0 0 0 0 4.3267 0.3305 -1.8715 C 0 0 0 0 0 0 4.7144 1.2291 -0.9048 N 0 0 0 0 0 0 3.8153 1.6489 -0.0130 C 0 0 0 0 0 0 4.0973 2.4572 0.8706 O 0 0 0 0 0 0 2.4252 1.0434 -0.1737 C 0 0 2 0 0 0 2.2241 0.4374 0.7102 H 0 0 0 0 0 0 2.5723 -0.0438 -1.6121 S 0 0 0 0 0 0 1.3542 2.1409 -0.3508 C 0 0 0 0 0 0 -0.0618 1.5918 -0.2396 C 0 0 0 0 0 0 -0.2610 0.6456 0.5524 O 0 0 0 0 0 0 2.2553 -4.1395 -6.7472 H 0 0 0 0 0 0 3.0887 -2.8274 -4.8164 H 0 0 0 0 0 0 5.5332 -0.4702 -7.4875 H 0 0 0 0 0 0 3.0618 -3.6212 -9.0514 H 0 0 0 0 0 0 5.5335 0.0847 -5.1331 H 0 0 0 0 0 0 5.6561 1.5743 -0.8717 H 0 0 0 0 0 0 1.4697 2.6425 -1.3112 H 0 0 0 0 0 0 1.4560 2.9036 0.4207 H 0 0 0 0 0 0 -0.9311 2.1517 -0.9399 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC01231881 > 15_R_17_13_18_16 > -36.5215 > 0.000132224 > 1 > 15_R_17_13_18_16 > 15_R_17_13_18_16 > ZINC01231881-65 $$$$ ZINC01293025 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.3811 0.6034 0.5456 C 0 0 0 0 0 0 -2.9041 0.0239 1.7305 O 0 0 0 0 0 0 -1.9396 -0.4501 2.5786 C 0 0 0 0 0 0 -1.3404 -1.6991 2.3256 C 0 0 0 0 0 0 -0.3789 -2.2168 3.2150 C 0 0 0 0 0 0 -0.0084 -1.4931 4.3729 C 0 0 0 0 0 0 -0.6139 -0.2408 4.6181 C 0 0 0 0 0 0 -1.5732 0.2824 3.7289 C 0 0 0 0 0 0 -2.1216 1.4848 3.9658 N 0 0 0 0 0 0 -3.1095 1.9196 4.7597 C 0 0 0 0 0 0 -4.0603 2.9337 4.4350 C 0 0 0 0 0 0 -4.1587 3.6895 3.2155 C 0 0 0 0 0 0 -5.2236 4.6041 3.0489 C 0 0 0 0 0 0 -6.1690 4.8231 4.0560 C 0 0 0 0 0 0 -6.0584 4.1092 5.2544 C 0 0 0 0 0 0 -5.0283 3.1693 5.4459 C 0 0 0 0 0 0 -5.0319 2.5142 6.6180 N 0 0 0 0 0 0 -4.0935 1.6042 6.7917 C 0 0 0 0 0 0 -3.1517 1.2659 5.9359 N 0 0 0 0 0 0 -3.2028 3.5996 2.0593 C 0 0 0 0 0 0 -3.6502 3.7652 0.9053 O 0 0 0 0 0 0 0.9929 -2.0376 5.3100 N 0 3 0 0 0 0 1.2924 -1.3786 6.3008 O 0 0 0 0 0 0 1.4850 -3.1344 5.0571 O 0 5 0 0 0 0 -2.0131 -0.1643 -0.1348 H 0 0 0 0 0 0 -1.5660 1.2970 0.7570 H 0 0 0 0 0 0 -3.1660 1.1603 0.0339 H 0 0 0 0 0 0 -1.6307 -2.2601 1.4505 H 0 0 0 0 0 0 0.0703 -3.1768 3.0086 H 0 0 0 0 0 0 -0.3481 0.3310 5.4952 H 0 0 0 0 0 0 -2.0286 2.1533 3.1654 H 0 0 0 0 0 0 -5.2904 5.1507 2.1160 H 0 0 0 0 0 0 -6.9672 5.5336 3.9048 H 0 0 0 0 0 0 -6.7752 4.2595 6.0440 H 0 0 0 0 0 0 -4.1029 1.0735 7.7321 H 0 0 0 0 0 0 -1.9887 3.4045 2.2708 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 3 22 1 24 -1 36 -1 M END > ZINC01293025 > -143.839 > 8.4698e-05 > 1 > ZINC01293025-66 $$$$ ZINC01293044 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -4.4063 -4.1348 -1.3578 C 0 0 0 0 0 0 -4.1553 -2.7620 -1.4511 C 0 0 0 0 0 0 -3.3264 -2.0952 -0.5207 C 0 0 0 0 0 0 -2.6819 -2.8477 0.5209 C 0 0 0 0 0 0 -2.9614 -4.2368 0.6101 C 0 0 0 0 0 0 -3.8176 -4.8611 -0.3164 C 0 0 0 0 0 0 -2.4259 -5.0265 1.5539 N 0 0 0 0 0 0 -1.5937 -4.4565 2.4031 C 0 0 0 0 0 0 -1.2163 -3.1946 2.4111 N 0 0 0 0 0 0 -1.7444 -2.3717 1.4867 C 0 0 0 0 0 0 -1.2660 -1.1170 1.5497 N 0 0 0 0 0 0 -0.6330 -0.3794 2.4824 C 0 0 0 0 0 0 0.6203 -0.7809 2.9951 C 0 0 0 0 0 0 1.2736 -0.0066 3.9727 C 0 0 0 0 0 0 0.6808 1.1805 4.4412 C 0 0 0 0 0 0 -0.5631 1.5925 3.9271 C 0 0 0 0 0 0 -1.2178 0.8228 2.9467 C 0 0 0 0 0 0 -2.4185 1.2664 2.4720 O 0 0 0 0 0 0 2.8010 -0.5094 4.6010 Cl 0 0 0 0 0 0 -3.2193 -0.6084 -0.7014 C 0 0 0 0 0 0 -3.1198 0.1253 0.3056 O 0 0 0 0 0 0 -5.0526 -4.6177 -2.0749 H 0 0 0 0 0 0 -4.6165 -2.1796 -2.2399 H 0 0 0 0 0 0 -4.0020 -5.9180 -0.2199 H 0 0 0 0 0 0 -1.1613 -5.0943 3.1596 H 0 0 0 0 0 0 -1.9224 -0.5374 0.9867 H 0 0 0 0 0 0 1.0757 -1.6932 2.6413 H 0 0 0 0 0 0 1.1798 1.7754 5.1906 H 0 0 0 0 0 0 -1.0214 2.5047 4.2773 H 0 0 0 0 0 0 -2.7123 0.8356 1.6444 H 0 0 0 0 0 0 -3.2770 -0.1426 -1.8558 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC01293044 > -176.395 > 0.000199511 > 1 > ZINC01293044-67 $$$$ ZINC01393881 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -8.1043 5.9130 0.4460 C 0 0 0 0 0 0 -6.8587 5.0353 0.4149 C 0 0 0 0 0 0 -6.9858 3.8249 0.5823 O 0 0 0 0 0 0 -5.7075 5.6790 0.1577 N 0 0 0 0 0 0 -4.3812 5.1848 0.1374 C 0 0 0 0 0 0 -3.4539 6.0235 -0.5133 C 0 0 0 0 0 0 -2.0951 5.6603 -0.5477 C 0 0 0 0 0 0 -1.7105 4.4629 0.0713 C 0 0 0 0 0 0 -2.6908 3.6869 0.7063 C 0 0 0 0 0 0 -3.9954 4.0343 0.7322 N 0 0 0 0 0 0 -0.0189 3.9984 0.1325 S 0 0 0 0 0 0 0.3222 4.5246 1.7868 C 0 0 0 0 0 0 0.5233 5.8670 2.2123 C 0 0 0 0 0 0 0.7001 6.0667 3.5967 C 0 0 0 0 0 0 0.6773 4.9695 4.4791 C 0 0 0 0 0 0 0.4653 3.6938 3.9401 C 0 0 0 0 0 0 0.2816 3.4657 2.6300 N 0 0 0 0 0 0 0.5383 7.0796 1.3162 C 0 0 0 0 0 0 0.7412 6.9723 0.0896 O 0 0 0 0 0 0 -8.2773 6.3669 -0.5295 H 0 0 0 0 0 0 -8.9802 5.3172 0.7045 H 0 0 0 0 0 0 -7.9990 6.7012 1.1914 H 0 0 0 0 0 0 -5.7869 6.6606 -0.0397 H 0 0 0 0 0 0 -3.7464 6.9536 -0.9748 H 0 0 0 0 0 0 -1.3669 6.2952 -1.0307 H 0 0 0 0 0 0 -2.4274 2.7697 1.2123 H 0 0 0 0 0 0 0.8560 7.0618 3.9880 H 0 0 0 0 0 0 0.8143 5.1113 5.5395 H 0 0 0 0 0 0 0.4351 2.8275 4.5841 H 0 0 0 0 0 0 0.3486 8.1971 1.8469 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC01393881 > -68.475 > 9.32255e-05 > 1 > ZINC01393881-68 $$$$ ZINC01397930 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.4112 -1.2057 5.4697 C 0 0 0 0 0 0 3.5857 -0.9238 4.7234 O 0 0 0 0 0 0 3.5660 0.1855 3.9072 C 0 0 0 0 0 0 4.5519 0.2608 2.9012 C 0 0 0 0 0 0 4.5933 1.3555 2.0148 C 0 0 0 0 0 0 3.6480 2.3897 2.1411 C 0 0 0 0 0 0 2.6725 2.3425 3.1544 C 0 0 0 0 0 0 2.6260 1.2406 4.0314 C 0 0 0 0 0 0 3.7100 3.7924 1.0220 S 0 0 0 0 0 0 5.0806 3.9182 0.5008 O 0 0 0 0 0 0 3.0766 4.9436 1.6863 O 0 0 0 0 0 0 2.7124 3.3440 -0.2880 N 0 0 2 0 0 0 1.2996 3.1380 -0.0272 C 0 0 1 0 0 0 1.0255 3.5843 0.9279 H 0 0 0 0 0 0 0.4526 3.7650 -1.1101 C 0 0 0 0 0 0 -0.6206 3.2308 -1.7832 C 0 0 0 0 0 0 -1.2009 4.1221 -2.7327 C 0 0 0 0 0 0 -0.5717 5.3379 -2.7707 C 0 0 0 0 0 0 0.7473 5.4074 -1.6337 S 0 0 0 0 0 0 1.1307 1.6167 0.1040 C 0 0 0 0 0 0 2.1410 0.9404 -0.2169 O 0 0 0 0 0 0 2.5048 -2.1889 5.9301 H 0 0 0 0 0 0 2.2657 -0.4792 6.2697 H 0 0 0 0 0 0 1.5259 -1.2229 4.8316 H 0 0 0 0 0 0 5.2662 -0.5409 2.7920 H 0 0 0 0 0 0 5.3288 1.4020 1.2259 H 0 0 0 0 0 0 1.9508 3.1413 3.2357 H 0 0 0 0 0 0 1.8532 1.2253 4.7833 H 0 0 0 0 0 0 2.9255 2.3432 -0.4807 H 0 0 0 0 0 0 -1.0014 2.2313 -1.6193 H 0 0 0 0 0 0 -2.0473 3.8375 -3.3398 H 0 0 0 0 0 0 -0.7932 6.1941 -3.3878 H 0 0 0 0 0 0 0.0664 1.1672 0.5748 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC01397930 > 13_R_12_15_20_14 > -43.1866 > 6.611e-05 > 1 > 12_S_9_13_29 > 13_R_12_15_20_14 > 12_S_9_13_29 > 13_R_12_15_20_14 > ZINC01397930-69 $$$$ ZINC01424788 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 5.8783 -1.7416 -0.4126 C 0 0 0 0 0 0 4.5930 -1.4826 0.1034 C 0 0 0 0 0 0 4.0816 -0.1657 0.1260 C 0 0 0 0 0 0 4.8868 0.8955 -0.3507 C 0 0 0 0 0 0 6.1715 0.6361 -0.8635 C 0 0 0 0 0 0 6.6659 -0.6808 -0.8993 C 0 0 0 0 0 0 6.9347 1.6560 -1.3198 F 0 0 0 0 0 0 2.7178 0.0930 0.6962 C 0 0 0 0 0 0 2.2859 -0.6012 1.6146 O 0 0 0 0 0 0 2.0200 1.0590 0.0809 N 0 0 0 0 0 0 0.7218 1.5202 0.4168 C 0 0 0 0 0 0 -0.1312 1.1000 1.4762 C 0 0 0 0 0 0 -1.2695 1.7776 1.4605 N 0 0 0 0 0 0 -1.1707 2.6289 0.4092 N 0 0 0 0 0 0 0.0386 2.4941 -0.2488 C 0 0 0 0 0 0 -2.2815 3.5241 0.1216 C 0 0 0 0 0 0 -2.0239 4.4275 -1.0955 C 0 0 0 0 0 0 -3.1876 5.3828 -1.4174 C 0 0 0 0 0 0 -2.8916 6.2625 -2.6342 C 0 0 0 0 0 0 -1.7894 6.1231 -3.2105 O 0 0 0 0 0 0 6.2597 -2.7521 -0.4309 H 0 0 0 0 0 0 3.9919 -2.2976 0.4845 H 0 0 0 0 0 0 4.5386 1.9174 -0.3165 H 0 0 0 0 0 0 7.6528 -0.8709 -1.2943 H 0 0 0 0 0 0 2.4679 1.5010 -0.7052 H 0 0 0 0 0 0 0.0232 0.3509 2.2395 H 0 0 0 0 0 0 0.2952 3.0918 -1.1123 H 0 0 0 0 0 0 -3.1737 2.9194 -0.0444 H 0 0 0 0 0 0 -2.4672 4.1338 1.0065 H 0 0 0 0 0 0 -1.1255 5.0233 -0.9270 H 0 0 0 0 0 0 -1.8302 3.8118 -1.9753 H 0 0 0 0 0 0 -4.0992 4.8225 -1.6214 H 0 0 0 0 0 0 -3.3924 6.0374 -0.5711 H 0 0 0 0 0 0 -3.7881 7.0654 -2.9640 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC01424788 > -17.9359 > 0.000103041 > 1 > ZINC01424788-70 $$$$ ZINC01424794 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 6.0870 -1.2395 -0.6091 C 0 0 0 0 0 0 4.8916 -1.2899 0.1690 C 0 0 0 0 0 0 4.0586 -0.2219 -0.0457 C 0 0 0 0 0 0 4.7520 0.8890 -1.2106 S 0 0 0 0 0 0 6.1566 -0.1258 -1.4056 C 0 0 0 0 0 0 2.7495 0.0956 0.5687 C 0 0 0 0 0 0 2.3794 -0.5291 1.5615 O 0 0 0 0 0 0 2.0114 1.0376 -0.0394 N 0 0 0 0 0 0 0.7367 1.5178 0.3538 C 0 0 0 0 0 0 -0.0668 1.1278 1.4621 C 0 0 0 0 0 0 -1.1993 1.8166 1.4882 N 0 0 0 0 0 0 -1.1434 2.6462 0.4163 N 0 0 0 0 0 0 0.0306 2.4848 -0.2971 C 0 0 0 0 0 0 -2.2579 3.5477 0.1644 C 0 0 0 0 0 0 -2.0469 4.4319 -1.0760 C 0 0 0 0 0 0 -3.2148 5.3952 -1.3578 C 0 0 0 0 0 0 -2.9675 6.2559 -2.5989 C 0 0 0 0 0 0 -1.8960 6.0970 -3.2257 O 0 0 0 0 0 0 6.8416 -2.0111 -0.5537 H 0 0 0 0 0 0 4.6730 -2.0944 0.8567 H 0 0 0 0 0 0 6.9416 0.1657 -2.0889 H 0 0 0 0 0 0 2.4168 1.4569 -0.8609 H 0 0 0 0 0 0 0.1193 0.3919 2.2308 H 0 0 0 0 0 0 0.2513 3.0617 -1.1841 H 0 0 0 0 0 0 -3.1617 2.9489 0.0468 H 0 0 0 0 0 0 -2.3990 4.1714 1.0477 H 0 0 0 0 0 0 -1.1357 5.0201 -0.9570 H 0 0 0 0 0 0 -1.8996 3.8024 -1.9549 H 0 0 0 0 0 0 -4.1402 4.8414 -1.5118 H 0 0 0 0 0 0 -3.3740 6.0629 -0.5119 H 0 0 0 0 0 0 -3.8699 7.0651 -2.8963 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC01424794 > -6.86803 > 5.70117e-05 > 1 > ZINC01424794-71 $$$$ ZINC01448461 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.2213 -1.1194 -2.8681 C 0 0 0 0 0 0 3.3028 -0.7545 -3.6926 C 0 0 0 0 0 0 4.2928 -1.7058 -4.0394 C 0 0 0 0 0 0 4.1666 -3.0223 -3.5577 C 0 0 0 0 0 0 3.0868 -3.3897 -2.7331 C 0 0 0 0 0 0 2.1144 -2.4341 -2.3713 C 0 0 0 0 0 0 1.0834 -2.7470 -1.5675 N 0 0 0 0 0 0 1.0478 -3.8303 -0.2291 S 0 0 0 0 0 0 1.1536 -5.1852 -0.7895 O 0 0 0 0 0 0 -0.1242 -3.4134 0.5543 O 0 0 0 0 0 0 2.5375 -3.4249 0.6835 C 0 0 0 0 0 0 2.5494 -2.2865 1.5134 C 0 0 0 0 0 0 3.7184 -1.9590 2.2308 C 0 0 0 0 0 0 4.8667 -2.7677 2.1144 C 0 0 0 0 0 0 4.8515 -3.9030 1.2796 C 0 0 0 0 0 0 3.6839 -4.2357 0.5623 C 0 0 0 0 0 0 5.9831 -2.4563 2.8118 F 0 0 0 0 0 0 5.3860 -1.4364 -4.8291 O 0 0 0 0 0 0 5.5813 -0.0945 -5.2784 C 0 0 0 0 0 0 6.8777 0.0708 -6.0804 C 0 0 0 0 0 0 7.6898 -0.8807 -6.1158 O 0 0 0 0 0 0 1.4854 -0.3709 -2.6156 H 0 0 0 0 0 0 3.3564 0.2629 -4.0487 H 0 0 0 0 0 0 4.9138 -3.7528 -3.8318 H 0 0 0 0 0 0 3.0147 -4.4123 -2.3951 H 0 0 0 0 0 0 0.3273 -2.0843 -1.5441 H 0 0 0 0 0 0 1.6626 -1.6753 1.5937 H 0 0 0 0 0 0 3.7401 -1.0891 2.8703 H 0 0 0 0 0 0 5.7376 -4.5143 1.1903 H 0 0 0 0 0 0 3.6626 -5.1031 -0.0813 H 0 0 0 0 0 0 4.7505 0.2127 -5.9145 H 0 0 0 0 0 0 5.6334 0.5865 -4.4284 H 0 0 0 0 0 0 7.0392 1.1769 -6.6429 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC01448461 > -3.79925 > 8.15629e-05 > 1 > ZINC01448461-72 $$$$ ZINC01537393 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 3.6233 1.7562 -0.1804 C 0 0 0 0 0 0 3.6644 3.1458 0.0507 C 0 0 0 0 0 0 2.4658 3.8687 0.2162 C 0 0 0 0 0 0 1.2238 3.2056 0.1507 C 0 0 0 0 0 0 1.1894 1.8199 -0.0807 C 0 0 0 0 0 0 2.3835 1.0905 -0.2466 C 0 0 0 0 0 0 -0.1228 1.1948 -0.1398 C 0 0 0 0 0 0 -1.2768 1.8829 0.0045 C 0 0 0 0 0 0 -1.1934 3.3620 0.2757 C 0 0 0 0 0 0 -2.1796 4.0763 0.4540 O 0 0 0 0 0 0 0.0623 3.9226 0.3171 O 0 0 0 0 0 0 -2.5541 1.1206 -0.0390 C 0 0 0 0 0 0 -3.7811 1.6877 -0.3023 C 0 0 0 0 0 0 -5.0605 0.5018 -0.3314 S 0 0 0 0 0 0 -3.8574 -0.7451 -0.0107 C 0 0 0 0 0 0 -2.6142 -0.2727 0.1076 N 0 0 0 0 0 0 -4.0856 -2.1229 0.1126 N 0 0 0 0 0 0 -5.2183 -2.8184 0.0092 C 0 0 0 0 0 0 -6.3411 -2.3492 -0.2137 O 0 0 0 0 0 0 -4.9295 -4.3136 0.2076 C 0 0 0 0 0 0 -3.7199 -4.5972 0.4162 O 0 0 0 0 0 0 4.5410 1.1997 -0.3062 H 0 0 0 0 0 0 4.6145 3.6573 0.1025 H 0 0 0 0 0 0 2.4962 4.9335 0.3951 H 0 0 0 0 0 0 2.3508 0.0246 -0.4228 H 0 0 0 0 0 0 -0.1437 0.1279 -0.3098 H 0 0 0 0 0 0 -4.0231 2.7247 -0.4758 H 0 0 0 0 0 0 -3.3306 -2.7812 0.2966 H 0 0 0 0 0 0 -5.8933 -5.1084 0.1454 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC01537393 > 15.9767 > 0.000110971 > 1 > ZINC01537393-73 $$$$ ZINC01544382 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.8044 -4.3913 -0.8079 C 0 0 0 0 0 0 -3.2196 -5.6723 -0.8362 C 0 0 0 0 0 0 -1.8565 -5.8265 -0.5210 C 0 0 0 0 0 0 -1.0938 -4.6951 -0.1801 C 0 0 0 0 0 0 -1.6591 -3.3860 -0.1401 C 0 0 0 0 0 0 -3.0309 -3.2627 -0.4638 C 0 0 0 0 0 0 -0.6121 -2.4795 0.2429 C 0 0 0 0 0 0 0.5352 -3.2112 0.4138 C 0 0 0 0 0 0 0.2363 -4.5422 0.1644 N 0 0 0 0 0 0 0.9150 -5.2841 0.2380 H 0 0 0 0 0 0 -0.7912 -1.0221 0.3727 C 0 0 0 0 0 0 0.1509 -0.0536 0.3897 C 0 0 0 0 0 0 -0.1798 1.3666 0.5506 C 0 0 0 0 0 0 -1.3342 1.8026 0.5976 O 0 0 0 0 0 0 0.9218 2.1417 0.5898 N 0 0 0 0 0 0 2.0633 1.5054 0.3350 C 0 0 0 0 0 0 3.1633 2.0366 0.1662 O 0 0 0 0 0 0 1.8929 -0.2096 0.1734 S 0 0 0 0 0 0 0.8651 3.5872 0.8395 C 0 0 0 0 0 0 0.9997 3.8605 2.3387 C 0 0 0 0 0 0 1.1383 2.8778 3.1051 O 0 0 0 0 0 0 -4.8513 -4.2704 -1.0491 H 0 0 0 0 0 0 -3.8174 -6.5335 -1.0993 H 0 0 0 0 0 0 -1.4026 -6.8048 -0.5415 H 0 0 0 0 0 0 -3.4870 -2.2842 -0.4427 H 0 0 0 0 0 0 1.5300 -2.9060 0.7066 H 0 0 0 0 0 0 -1.8168 -0.7081 0.5138 H 0 0 0 0 0 0 1.6628 4.1175 0.3191 H 0 0 0 0 0 0 -0.0731 4.0200 0.4923 H 0 0 0 0 0 0 0.9627 5.0570 2.6903 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC01544382 > -38.572 > 0.000110043 > 1 > ZINC01544382-74 $$$$ ZINC01552420 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.9851 -0.7646 -1.5845 C 0 0 0 0 0 0 2.5784 0.4986 -0.8343 C 0 0 0 0 0 0 3.2731 1.0398 0.2053 C 0 0 0 0 0 0 4.4780 0.4735 0.8085 C 0 0 0 0 0 0 5.0855 -0.5410 0.4667 O 0 0 0 0 0 0 4.9120 1.2213 1.8258 N 0 0 0 0 0 0 4.2798 2.3602 2.1394 C 0 0 0 0 0 0 4.7761 3.4334 3.3059 S 0 0 0 0 0 0 2.9231 2.5476 1.0835 S 0 0 0 0 0 0 1.3366 1.1213 -1.2678 C 0 0 0 0 0 0 1.1370 1.5530 -2.4036 O 0 0 0 0 0 0 0.4301 1.0851 -0.2830 N 0 0 0 0 0 0 -0.8525 1.6625 -0.1239 C 0 0 0 0 0 0 -1.5811 2.2039 -1.2110 C 0 0 0 0 0 0 -2.8562 2.7618 -1.0069 C 0 0 0 0 0 0 -3.4161 2.7809 0.2822 C 0 0 0 0 0 0 -2.6993 2.2393 1.3660 C 0 0 0 0 0 0 -1.4156 1.6726 1.1899 C 0 0 0 0 0 0 -0.6987 1.1069 2.4073 C 0 0 0 0 0 0 0.4500 0.6100 2.2799 O 0 0 0 0 0 0 2.3344 -0.9547 -2.4395 H 0 0 0 0 0 0 4.0045 -0.6788 -1.9600 H 0 0 0 0 0 0 2.9274 -1.6292 -0.9228 H 0 0 0 0 0 0 5.7231 0.9448 2.3493 H 0 0 0 0 0 0 0.7462 0.6976 0.6173 H 0 0 0 0 0 0 -1.1787 2.1961 -2.2118 H 0 0 0 0 0 0 -3.4030 3.1731 -1.8415 H 0 0 0 0 0 0 -4.3942 3.2074 0.4462 H 0 0 0 0 0 0 -3.1326 2.2539 2.3563 H 0 0 0 0 0 0 -1.2719 1.1482 3.5174 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC01552420 > -16.4524 > 7.69024e-05 > 1 > ZINC01552420-75 $$$$ ZINC01559042 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.2133 9.0030 -3.1452 C 0 0 0 0 0 0 0.5596 9.5002 -1.8743 C 0 0 0 0 0 0 0.7941 8.6098 -0.8086 C 0 0 0 0 0 0 0.6896 7.2153 -1.0017 C 0 0 0 0 0 0 0.3431 6.7244 -2.2819 C 0 0 0 0 0 0 0.1064 7.6139 -3.3481 C 0 0 0 0 0 0 0.9237 6.2719 0.1806 C 0 0 1 0 0 0 0.5536 6.7545 1.0827 H 0 0 0 0 0 0 0.3709 4.9366 0.0091 N 0 0 0 0 0 0 -0.2825 4.3419 1.0138 C 0 0 0 0 0 0 0.2893 3.2303 1.6604 C 0 0 0 0 0 0 -0.3878 2.6120 2.7274 C 0 0 0 0 0 0 -1.6387 3.1059 3.1471 C 0 0 0 0 0 0 -2.2219 4.2251 2.5060 C 0 0 0 0 0 0 -1.5300 4.8385 1.4371 C 0 0 0 0 0 0 -3.5315 4.7431 2.9456 N 0 3 0 0 0 0 -4.1006 4.1691 3.8705 O 0 0 0 0 0 0 -4.0016 5.7182 2.3677 O 0 5 0 0 0 0 2.7196 5.9715 0.5389 S 0 0 0 0 0 0 3.4761 6.9990 -0.1856 O 0 0 0 0 0 0 2.7741 6.0588 2.0037 O 0 0 0 0 0 0 0.0399 9.6844 -3.9640 H 0 0 0 0 0 0 0.6574 10.5632 -1.7148 H 0 0 0 0 0 0 1.0787 8.9963 0.1592 H 0 0 0 0 0 0 0.2643 5.6604 -2.4498 H 0 0 0 0 0 0 -0.1504 7.2246 -4.3214 H 0 0 0 0 0 0 1.3029 4.4794 -0.1280 H 0 0 0 0 0 0 1.2589 2.8631 1.3505 H 0 0 0 0 0 0 0.0613 1.7660 3.2258 H 0 0 0 0 0 0 -2.1486 2.6261 3.9695 H 0 0 0 0 0 0 -1.9543 5.6946 0.9324 H 0 0 0 0 0 0 2.8533 4.5952 0.0217 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 19 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 32 1 0 0 0 M CHG 3 16 1 18 -1 32 -1 M END > ZINC01559042 > 7_S_19_9_4_8 > 1.18537 > 8.17085e-05 > 1 > 7_S_19_9_4_8 > 7_S_19_9_4_8 > ZINC01559042-76 $$$$ ZINC01560569 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.6863 -2.9049 -0.0413 C 0 0 0 0 0 0 3.8530 -2.1192 -0.0482 C 0 0 0 0 0 0 3.7551 -0.7146 -0.0394 C 0 0 0 0 0 0 2.4901 -0.0813 -0.0235 C 0 0 0 0 0 0 1.3156 -0.8753 -0.0165 C 0 0 0 0 0 0 1.4224 -2.2853 -0.0255 C 0 0 0 0 0 0 -0.0256 -0.2349 0.0001 C 0 0 0 0 0 0 -1.0667 -0.8893 0.0065 O 0 0 0 0 0 0 -0.0525 1.2385 0.0086 C 0 0 0 0 0 0 1.0530 2.0250 0.0022 C 0 0 0 0 0 0 2.4090 1.4100 -0.0144 C 0 0 0 0 0 0 3.4286 2.0993 -0.0204 O 0 0 0 0 0 0 0.9042 3.8052 0.0136 S 0 0 0 0 0 0 -0.8699 4.2028 0.0320 C 0 0 0 0 0 0 -1.1152 5.7138 0.0421 C 0 0 0 0 0 0 -2.6190 6.0520 0.0577 C 0 0 0 0 0 0 -2.8940 7.5553 0.0679 C 0 0 0 0 0 0 -1.9196 8.3381 0.0628 O 0 0 0 0 0 0 2.7594 -3.9828 -0.0480 H 0 0 0 0 0 0 4.8245 -2.5918 -0.0603 H 0 0 0 0 0 0 4.6591 -0.1205 -0.0448 H 0 0 0 0 0 0 0.5305 -2.8972 -0.0203 H 0 0 0 0 0 0 -1.0400 1.6656 0.0206 H 0 0 0 0 0 0 -1.3442 3.7670 -0.8477 H 0 0 0 0 0 0 -1.3280 3.7578 0.9157 H 0 0 0 0 0 0 -0.6346 6.1634 0.9123 H 0 0 0 0 0 0 -0.6508 6.1724 -0.8322 H 0 0 0 0 0 0 -3.1143 5.6320 -0.8168 H 0 0 0 0 0 0 -3.0981 5.6230 0.9369 H 0 0 0 0 0 0 -4.0970 7.8883 0.0809 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC01560569 > -6.92763 > 0.000186253 > 1 > ZINC01560569-77 $$$$ ZINC01564698 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.8839 1.3033 -0.5504 C 0 0 0 0 0 0 0.6851 2.0323 0.6374 C 0 0 0 0 0 0 0.0965 3.3115 0.5918 C 0 0 0 0 0 0 -0.2913 3.8795 -0.6468 C 0 0 0 0 0 0 -0.0973 3.1330 -1.8310 C 0 0 0 0 0 0 0.4901 1.8530 -1.7851 C 0 0 0 0 0 0 -0.9366 5.2387 -0.7170 C 0 0 0 0 0 0 -1.6765 5.5194 -1.6617 O 0 0 0 0 0 0 -0.5923 6.0689 0.2772 N 0 0 0 0 0 0 -0.9695 7.3694 0.6331 C 0 0 0 0 0 0 -1.7292 8.1780 -0.1604 C 0 0 0 0 0 0 -2.2203 9.5478 0.0445 C 0 0 0 0 0 0 -2.9853 10.1860 -0.8952 C 0 0 0 0 0 0 -3.4693 11.5528 -0.6797 C 0 0 0 0 0 0 -4.1593 12.2054 -1.4635 O 0 0 0 0 0 0 -3.0933 12.1272 0.5293 N 0 0 0 0 0 0 -3.4023 13.0635 0.7211 H 0 0 0 0 0 0 -2.3218 11.5067 1.4962 C 0 0 0 0 0 0 -2.0346 12.0860 2.5373 O 0 0 0 0 0 0 -1.9059 10.2135 1.2108 N 0 0 0 0 0 0 -1.3152 9.6989 1.9156 H 0 0 0 0 0 0 -3.4595 9.2545 -2.5947 Br 0 0 0 0 0 0 -0.3224 7.5828 2.0553 C 0 0 0 0 0 0 0.3284 6.6018 2.4929 O 0 0 0 0 0 0 1.3353 0.3230 -0.5131 H 0 0 0 0 0 0 0.9825 1.6144 1.5882 H 0 0 0 0 0 0 -0.0524 3.8512 1.5182 H 0 0 0 0 0 0 -0.4022 3.5506 -2.7805 H 0 0 0 0 0 0 0.6363 1.2954 -2.6983 H 0 0 0 0 0 0 0.0143 5.7236 1.0262 H 0 0 0 0 0 0 -2.0166 7.7446 -1.0972 H 0 0 0 0 0 0 -0.4979 8.6765 2.6263 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 20 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 23 24 2 0 0 0 23 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC01564698 > -68.8781 > 0.000138666 > 1 > ZINC01564698-78 $$$$ ZINC01580044 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 8.4213 3.5388 -0.0362 C 0 0 0 0 0 0 7.1706 2.8085 -0.4960 C 0 0 0 0 0 0 6.3809 3.3515 -1.5141 C 0 0 0 0 0 0 5.2777 2.7654 -1.9893 N 0 0 0 0 0 0 4.8806 1.5895 -1.4401 C 0 0 0 0 0 0 5.6065 0.9270 -0.4118 C 0 0 0 0 0 0 6.7763 1.5649 0.0684 C 0 0 0 0 0 0 7.6269 0.9459 1.1016 N 0 3 0 0 0 0 7.6754 1.4960 2.2012 O 0 0 0 0 0 0 8.3882 0.0489 0.7451 O 0 5 0 0 0 0 5.1714 -0.3748 0.1983 C 0 0 0 0 0 0 4.6740 -1.2568 -0.5289 O 0 0 0 0 0 0 3.3964 1.0056 -2.2436 S 0 0 0 0 0 0 2.2619 0.6613 -0.9092 C 0 0 0 0 0 0 1.3228 -0.2445 -1.1739 N 0 0 0 0 0 0 0.5046 -0.5582 -0.1647 C 0 0 0 0 0 0 0.5475 0.1055 1.0663 C 0 0 0 0 0 0 1.5253 1.0993 1.1881 C 0 0 0 0 0 0 2.3353 1.4262 0.1760 N 0 0 0 0 0 0 8.3079 3.8707 0.9965 H 0 0 0 0 0 0 9.2918 2.8842 -0.0949 H 0 0 0 0 0 0 8.6193 4.4160 -0.6526 H 0 0 0 0 0 0 6.6484 4.2901 -1.9769 H 0 0 0 0 0 0 -0.2224 -1.3346 -0.3509 H 0 0 0 0 0 0 -0.1104 -0.1511 1.8803 H 0 0 0 0 0 0 1.6274 1.6705 2.0989 H 0 0 0 0 0 0 5.3051 -0.5293 1.4304 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 13 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 M CHG 3 8 1 10 -1 27 -1 M END > ZINC01580044 > -113.853 > 7.15543e-05 > 1 > ZINC01580044-79 $$$$ ZINC01580956 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.1615 -0.4787 1.1579 C 0 0 0 0 0 0 -3.0872 -1.3194 1.8146 C 0 0 0 0 0 0 -3.6172 -0.8989 3.0464 C 0 0 0 0 0 0 -3.2401 0.3252 3.6070 C 0 0 0 0 0 0 -2.3214 1.1714 2.9619 C 0 0 0 0 0 0 -1.7748 0.7628 1.7260 C 0 0 0 0 0 0 -0.8965 1.5813 1.1243 N 0 0 0 0 0 0 0.1117 1.1455 0.1660 C 0 0 0 0 0 0 -0.5183 1.5779 -1.4809 S 0 0 0 0 0 0 -1.1138 0.3206 -1.9461 O 0 0 0 0 0 0 -1.4886 2.6221 -1.1081 O 0 0 0 0 0 0 -3.9389 0.5744 4.9301 C 0 0 0 0 0 0 -4.7708 -0.6925 5.0420 C 0 0 0 0 0 0 -4.5737 -1.5348 3.9419 C 0 0 0 0 0 0 -5.2496 -2.7635 3.8411 C 0 0 0 0 0 0 -6.1345 -3.1295 4.8800 C 0 0 0 0 0 0 -6.3321 -2.2770 5.9919 C 0 0 0 0 0 0 -5.6486 -1.0448 6.0825 C 0 0 0 0 0 0 -7.6020 -2.8272 7.4624 Br 0 0 0 0 0 0 -1.7652 -0.7880 0.2019 H 0 0 0 0 0 0 -3.3808 -2.2574 1.3700 H 0 0 0 0 0 0 -2.0335 2.1158 3.3986 H 0 0 0 0 0 0 -1.4061 2.1957 0.4490 H 0 0 0 0 0 0 0.3589 0.0876 0.1622 H 0 0 0 0 0 0 1.0216 1.7278 0.2854 H 0 0 0 0 0 0 -4.5660 1.4649 4.8842 H 0 0 0 0 0 0 -3.2218 0.6591 5.7468 H 0 0 0 0 0 0 -5.0940 -3.4079 2.9886 H 0 0 0 0 0 0 -6.6663 -4.0674 4.8270 H 0 0 0 0 0 0 -5.7989 -0.3928 6.9296 H 0 0 0 0 0 0 0.6785 2.0300 -2.1970 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 31 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC01580956 > -24.0404 > 0.000162387 > 1 > ZINC01580956-80 $$$$ ZINC01593165 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.0432 1.0945 -0.2193 C 0 0 0 0 0 0 1.2499 1.8128 -0.1004 C 0 0 0 0 0 0 1.2148 3.2148 0.0397 C 0 0 0 0 0 0 -0.0118 3.9063 0.0547 C 0 0 0 0 0 0 -1.2147 3.1853 -0.0605 C 0 0 0 0 0 0 -1.1875 1.7824 -0.1980 C 0 0 0 0 0 0 -2.7255 4.0166 -0.0318 Cl 0 0 0 0 0 0 2.7452 4.1302 0.1558 S 0 0 0 0 0 0 2.4420 5.4354 0.7663 O 0 0 0 0 0 0 3.7486 3.2432 0.7681 O 0 0 0 0 0 0 3.1731 4.3833 -1.5633 C 0 0 0 0 0 0 3.9521 3.4204 -2.2341 C 0 0 0 0 0 0 4.2176 3.5780 -3.6093 C 0 0 0 0 0 0 3.7051 4.6895 -4.3165 C 0 0 0 0 0 0 2.9345 5.6530 -3.6263 C 0 0 0 0 0 0 2.6645 5.5024 -2.2508 C 0 0 0 0 0 0 3.9701 4.8403 -5.7902 C 0 0 0 0 0 0 3.4953 5.8336 -6.3839 O 0 0 0 0 0 0 0.0623 0.0199 -0.3296 H 0 0 0 0 0 0 2.2021 1.3009 -0.1172 H 0 0 0 0 0 0 -0.0233 4.9818 0.1566 H 0 0 0 0 0 0 -2.1145 1.2352 -0.2904 H 0 0 0 0 0 0 4.3365 2.5651 -1.6991 H 0 0 0 0 0 0 4.8098 2.8467 -4.1419 H 0 0 0 0 0 0 2.5484 6.5029 -4.1720 H 0 0 0 0 0 0 2.0668 6.2342 -1.7286 H 0 0 0 0 0 0 4.6460 3.9607 -6.3683 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC01593165 > 4.83829 > 9.72129e-05 > 1 > ZINC01593165-81 $$$$ ZINC01599210 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -7.2136 1.8416 0.3121 C 0 0 0 0 0 0 -6.3758 1.8150 -0.8133 C 0 0 0 0 0 0 -5.1373 1.1534 -0.7446 C 0 0 0 0 0 0 -4.7079 0.5107 0.4449 C 0 0 0 0 0 0 -5.5773 0.5071 1.5842 C 0 0 0 0 0 0 -6.8126 1.1927 1.4937 C 0 0 0 0 0 0 -5.2599 -0.1778 2.8959 C 0 0 0 0 0 0 -4.4401 -1.1232 2.9241 O 0 0 0 0 0 0 -3.4246 -0.1206 0.4411 N 0 0 0 0 0 0 -2.2720 0.3442 -0.1030 C 0 0 0 0 0 0 -2.1397 1.4875 -0.5471 O 0 0 0 0 0 0 -1.0601 -0.5532 -0.0993 C 0 0 0 0 0 0 -0.6034 -1.1051 1.1220 C 0 0 0 0 0 0 0.5696 -1.8810 1.1681 C 0 0 0 0 0 0 1.3112 -2.0990 -0.0064 C 0 0 0 0 0 0 0.8705 -1.5469 -1.2243 C 0 0 0 0 0 0 -0.3153 -0.7787 -1.2877 C 0 0 0 0 0 0 -0.7410 -0.2449 -2.5954 N 0 3 0 0 0 0 0.1175 0.2927 -3.2894 O 0 0 0 0 0 0 -1.8958 -0.4379 -2.9636 O 0 5 0 0 0 0 -3.4892 -1.5243 0.6168 O 0 0 0 0 0 0 -8.1647 2.3512 0.2747 H 0 0 0 0 0 0 -6.6767 2.3042 -1.7273 H 0 0 0 0 0 0 -4.5057 1.1466 -1.6210 H 0 0 0 0 0 0 -7.4651 1.2069 2.3558 H 0 0 0 0 0 0 -1.1674 -0.9327 2.0305 H 0 0 0 0 0 0 0.8965 -2.3022 2.1081 H 0 0 0 0 0 0 2.2142 -2.6906 0.0269 H 0 0 0 0 0 0 1.4387 -1.7168 -2.1271 H 0 0 0 0 0 0 -3.9554 -1.5720 1.4688 H 0 0 0 0 0 0 -5.8661 0.1903 3.9251 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 30 1 0 0 0 M CHG 3 18 1 20 -1 31 -1 M END > ZINC01599210 > 25.8826 > 6.72658e-05 > 1 > ZINC01599210-82 $$$$ ZINC01601098 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 1.3300 3.5027 0.6671 C 0 0 0 0 0 0 0.1546 4.1979 1.0155 C 0 0 0 0 0 0 -1.1068 3.5848 0.8813 C 0 0 0 0 0 0 -1.1758 2.2554 0.3886 C 0 0 0 0 0 0 0.0017 1.5702 0.0387 C 0 0 0 0 0 0 1.2647 2.1819 0.1699 C 0 0 0 0 0 0 2.4548 1.3981 -0.2030 C 0 0 0 0 0 0 3.5813 1.7575 -0.8574 C 0 0 0 0 0 0 3.8999 3.0345 -1.4976 C 0 0 0 0 0 0 3.2149 4.0504 -1.5558 O 0 0 0 0 0 0 5.1048 2.9902 -2.0708 N 0 0 0 0 0 0 5.8313 1.8648 -2.0132 C 0 0 0 0 0 0 7.3418 1.6615 -2.6688 S 0 0 0 0 0 0 4.9356 0.6654 -1.1419 S 0 0 0 0 0 0 -2.7170 1.3469 0.1804 S 0 0 0 0 0 0 -2.7326 1.0260 -1.2545 O 0 0 0 0 0 0 -2.5451 0.1838 1.0637 O 0 0 0 0 0 0 -2.2170 4.2994 1.2388 O 0 0 0 0 0 0 2.2810 3.9949 0.7965 H 0 0 0 0 0 0 0.2170 5.2077 1.3917 H 0 0 0 0 0 0 -0.1049 0.5606 -0.3321 H 0 0 0 0 0 0 2.4247 0.3831 0.1664 H 0 0 0 0 0 0 5.4628 3.7959 -2.5544 H 0 0 0 0 0 0 -2.9881 3.7293 1.0834 H 0 0 0 0 0 0 -3.7462 2.3103 0.6145 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 25 1 0 0 0 18 24 1 0 0 0 M CHG 1 25 -1 M END > ZINC01601098 > 17.9105 > 0.00015281 > 1 > ZINC01601098-83 $$$$ ZINC01601106 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.9056 4.7537 0.1447 C 0 0 0 0 0 0 2.0306 4.3490 1.1886 O 0 0 0 0 0 0 0.9825 3.5387 0.8154 C 0 0 0 0 0 0 -0.2958 3.9976 1.1960 C 0 0 0 0 0 0 -1.4595 3.2792 0.8655 C 0 0 0 0 0 0 -1.3704 2.0754 0.1382 C 0 0 0 0 0 0 -0.0958 1.5987 -0.2239 C 0 0 0 0 0 0 1.0830 2.2977 0.1169 C 0 0 0 0 0 0 2.6432 1.5078 -0.3673 S 0 0 0 0 0 0 3.0351 2.2412 -1.5817 O 0 0 0 0 0 0 3.5350 1.6969 0.7867 O 0 0 0 0 0 0 -2.5450 1.2720 -0.2422 C 0 0 0 0 0 0 -3.7597 1.6449 -0.7022 C 0 0 0 0 0 0 -4.2280 2.9820 -1.0693 C 0 0 0 0 0 0 -3.6173 4.0450 -1.0186 O 0 0 0 0 0 0 -5.4868 2.9389 -1.5119 N 0 0 0 0 0 0 -6.1315 1.7652 -1.5793 C 0 0 0 0 0 0 -7.6931 1.5559 -2.0993 S 0 0 0 0 0 0 -5.0687 0.5114 -1.0332 S 0 0 0 0 0 0 2.4389 4.7090 -0.8408 H 0 0 0 0 0 0 3.2096 5.7857 0.3150 H 0 0 0 0 0 0 3.8129 4.1509 0.1350 H 0 0 0 0 0 0 -0.3787 4.9237 1.7439 H 0 0 0 0 0 0 -2.4170 3.6626 1.1817 H 0 0 0 0 0 0 -0.0027 0.6718 -0.7698 H 0 0 0 0 0 0 -2.4093 0.2149 -0.0633 H 0 0 0 0 0 0 -5.9476 3.7832 -1.8048 H 0 0 0 0 0 0 2.2786 0.1020 -0.6125 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 28 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 1 28 -1 M END > ZINC01601106 > 22.0183 > 0.000132222 > 1 > ZINC01601106-84 $$$$ ZINC01603443 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -6.0280 8.5958 -0.1535 C 0 0 0 0 0 0 -5.3453 7.7974 -1.1105 O 0 0 0 0 0 0 -4.0786 7.3889 -0.7599 C 0 0 0 0 0 0 -3.8573 5.9974 -0.8287 C 0 0 0 0 0 0 -2.6151 5.4368 -0.4798 C 0 0 0 0 0 0 -1.5607 6.2639 -0.0446 C 0 0 0 0 0 0 -1.7617 7.6564 -0.0051 C 0 0 0 0 0 0 -2.9976 8.2357 -0.3682 C 0 0 0 0 0 0 -3.0729 10.0477 -0.3138 S 0 0 0 0 0 0 -3.8126 10.4301 -1.5260 O 0 0 0 0 0 0 -3.7710 10.3226 0.9524 O 0 0 0 0 0 0 -0.2361 5.7322 0.3141 C 0 0 0 0 0 0 0.1092 4.7441 1.1791 C 0 0 0 0 0 0 1.5297 4.3690 1.2911 C 0 0 0 0 0 0 2.4404 4.8619 0.6261 O 0 0 0 0 0 0 1.8380 3.4072 2.1766 N 0 0 0 0 0 0 0.9888 2.7360 2.9879 C 0 0 0 0 0 0 1.5014 1.5562 4.0306 S 0 0 0 0 0 0 -0.3097 3.0998 2.8794 N 0 0 0 0 0 0 -0.8348 4.0340 2.0682 C 0 0 0 0 0 0 -2.0470 4.2169 2.1326 O 0 0 0 0 0 0 -7.0812 8.3184 -0.1448 H 0 0 0 0 0 0 -5.6465 8.4614 0.8602 H 0 0 0 0 0 0 -5.9780 9.6523 -0.4139 H 0 0 0 0 0 0 -4.6636 5.3537 -1.1451 H 0 0 0 0 0 0 -2.4829 4.3676 -0.5411 H 0 0 0 0 0 0 -0.9580 8.3085 0.3031 H 0 0 0 0 0 0 0.5555 6.1909 -0.2635 H 0 0 0 0 0 0 2.8146 3.1630 2.2379 H 0 0 0 0 0 0 -0.9684 2.6267 3.4793 H 0 0 0 0 0 0 -1.6622 10.4710 -0.3194 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 31 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 20 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 M CHG 1 31 -1 M END > ZINC01603443 > -0.582988 > 6.86208e-05 > 1 > ZINC01603443-85 $$$$ ZINC01607216 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.0122 6.3155 -0.6458 C 0 0 0 0 0 0 -2.2606 6.7514 -1.1352 C 0 0 0 0 0 0 -3.1822 5.8161 -1.6481 C 0 0 0 0 0 0 -2.8553 4.4458 -1.6824 C 0 0 0 0 0 0 -1.6063 4.0080 -1.1978 C 0 0 0 0 0 0 -0.6966 4.9412 -0.6600 C 0 0 0 0 0 0 0.9226 4.4102 -0.0894 S 0 0 0 0 0 0 1.1222 2.9818 -0.3810 O 0 0 0 0 0 0 1.8578 5.3536 -0.7313 O 0 0 0 0 0 0 1.1147 4.6843 1.6955 C 0 0 0 0 0 0 2.3501 5.2525 2.0862 C 0 0 0 0 0 0 2.6477 5.4878 3.4423 C 0 0 0 0 0 0 1.7150 5.1568 4.4494 C 0 0 0 0 0 0 0.4851 4.5821 4.0657 C 0 0 0 0 0 0 0.1844 4.3341 2.7061 C 0 0 0 0 0 0 -1.4243 3.6570 2.3427 S 0 0 0 0 0 0 -2.1409 4.8364 1.8411 O 0 0 0 0 0 0 -1.1658 2.6050 1.3569 O 0 0 0 0 0 0 2.0234 5.4111 5.8721 N 0 3 0 0 0 0 3.1136 5.9062 6.1458 O 0 0 0 0 0 0 1.1828 5.1234 6.7171 O 0 5 0 0 0 0 -4.7048 6.3554 -2.2562 Cl 0 0 0 0 0 0 -0.2984 7.0210 -0.2501 H 0 0 0 0 0 0 -2.5154 7.7995 -1.1098 H 0 0 0 0 0 0 -3.5635 3.7273 -2.0654 H 0 0 0 0 0 0 -1.3488 2.9583 -1.1979 H 0 0 0 0 0 0 3.0853 5.5007 1.3349 H 0 0 0 0 0 0 3.6004 5.9229 3.7071 H 0 0 0 0 0 0 -0.2474 4.3307 4.8191 H 0 0 0 0 0 0 -1.9090 3.1626 3.6393 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 30 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 3 19 1 21 -1 30 -1 M END > ZINC01607216 > -27.1158 > 0.000166752 > 1 > ZINC01607216-86 $$$$ ZINC01610725 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 6.1647 -1.0277 -4.2265 C 0 0 0 0 0 0 5.4005 -0.5190 -3.1588 C 0 0 0 0 0 0 5.0249 0.8407 -3.1308 C 0 0 0 0 0 0 5.4321 1.6898 -4.1878 C 0 0 0 0 0 0 6.1975 1.1744 -5.2539 C 0 0 0 0 0 0 6.5716 -0.1865 -5.2833 C 0 0 0 0 0 0 7.3946 -0.7331 -6.4192 C 0 0 0 0 0 0 7.7053 -1.9456 -6.4033 O 0 0 0 0 0 0 4.2734 1.2710 -2.0055 N 0 0 0 0 0 0 3.6169 2.4220 -1.7879 C 0 0 0 0 0 0 3.5011 3.3466 -2.5868 O 0 0 0 0 0 0 2.9243 2.5375 -0.4341 C 0 0 0 0 0 0 1.7703 1.6610 -0.3852 N 0 0 0 0 0 0 0.4757 1.9957 -0.5463 C 0 0 0 0 0 0 -0.4214 1.0147 -0.4544 N 0 0 0 0 0 0 0.3968 -0.0886 -0.2507 C 0 0 0 0 0 0 1.7628 0.2866 -0.2126 C 0 0 0 0 0 0 2.8367 -0.5296 -0.0377 N 0 0 0 0 0 0 2.4477 -1.7984 0.1025 C 0 0 0 0 0 0 1.2107 -2.2941 0.1050 N 0 0 0 0 0 0 0.1555 -1.4698 -0.0770 C 0 0 0 0 0 0 -1.4511 -2.1016 -0.0791 Cl 0 0 0 0 0 0 6.4523 -2.0694 -4.2487 H 0 0 0 0 0 0 5.1090 -1.1895 -2.3649 H 0 0 0 0 0 0 5.1808 2.7385 -4.2061 H 0 0 0 0 0 0 6.5113 1.8191 -6.0626 H 0 0 0 0 0 0 4.1745 0.5815 -1.2699 H 0 0 0 0 0 0 2.6093 3.5674 -0.2621 H 0 0 0 0 0 0 3.6158 2.2680 0.3653 H 0 0 0 0 0 0 0.1719 3.0176 -0.7308 H 0 0 0 0 0 0 3.2404 -2.5195 0.2439 H 0 0 0 0 0 0 7.7421 0.0425 -7.3376 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 M CHG 1 32 -1 M END > ZINC01610725 > -65.3676 > 0.000134582 > 1 > ZINC01610725-87 $$$$ ZINC01613890 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 1.4060 1.9797 -0.1173 C 0 0 0 0 0 0 0.3289 1.0897 0.0467 C 0 0 0 0 0 0 -0.9862 1.5843 0.2143 C 0 0 0 0 0 0 -1.2040 2.9782 0.1910 C 0 0 0 0 0 0 -0.1287 3.8828 0.0277 C 0 0 0 0 0 0 1.1796 3.3688 -0.1241 C 0 0 0 0 0 0 -0.3687 5.3397 0.0146 N 0 3 0 0 0 0 0.5964 6.0850 -0.1269 O 0 0 0 0 0 0 -1.5209 5.7407 0.1441 O 0 5 0 0 0 0 -2.1236 0.7452 0.3648 N 0 0 0 0 0 0 -2.2076 -0.5314 0.7866 C 0 0 0 0 0 0 -1.2227 -1.1575 1.1804 O 0 0 0 0 0 0 -3.5946 -0.9948 0.7599 C 0 0 0 0 0 0 -3.9129 -2.3117 0.6389 C 0 0 0 0 0 0 -5.3720 -2.8703 0.5820 C 0 0 0 0 0 0 -6.1821 -2.2463 -0.1390 O 0 0 0 0 0 0 -2.7318 -3.5864 0.5488 Cl 0 0 0 0 0 0 -4.8331 0.2270 0.8963 Cl 0 0 0 0 0 0 2.4067 1.5915 -0.2400 H 0 0 0 0 0 0 0.5321 0.0284 0.0340 H 0 0 0 0 0 0 -2.2066 3.3644 0.3077 H 0 0 0 0 0 0 2.0154 4.0419 -0.2505 H 0 0 0 0 0 0 -3.0278 1.1541 0.1751 H 0 0 0 0 0 0 -5.5995 -3.9035 1.2489 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 M CHG 3 7 1 9 -1 24 -1 M END > ZINC01613890 > 19.3172 > 0.000123813 > 1 > ZINC01613890-88 $$$$ ZINC01615954 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.8368 4.4217 3.1488 C 0 0 0 0 0 0 -0.4641 3.3675 2.2924 C 0 0 0 0 0 0 -1.3444 2.9164 1.2815 C 0 0 0 0 0 0 -2.6130 3.5225 1.1612 C 0 0 0 0 0 0 -2.9882 4.5761 2.0178 C 0 0 0 0 0 0 -2.0995 5.0283 3.0109 C 0 0 0 0 0 0 -4.5408 5.3119 1.8552 Cl 0 0 0 0 0 0 -1.0386 1.8947 0.4538 N 0 0 0 0 0 0 0.2021 1.3410 0.1637 C 0 0 0 0 0 0 0.4586 0.0509 -0.0548 C 0 0 0 0 0 0 1.8773 -0.2259 -0.4827 C 0 0 2 0 0 0 2.3741 -0.9524 0.1512 H 0 0 0 0 0 0 2.5598 1.1517 -0.5064 C 0 0 0 0 0 0 1.4309 2.0964 -0.1220 C 0 0 0 0 0 0 1.5861 3.3153 -0.0291 O 0 0 0 0 0 0 1.8263 -0.9297 -2.1533 S 0 0 0 0 0 0 1.1703 0.1225 -2.9411 O 0 0 0 0 0 0 3.2492 -1.1329 -2.4529 O 0 0 0 0 0 0 -0.1496 4.7623 3.9087 H 0 0 0 0 0 0 0.5060 2.9098 2.4181 H 0 0 0 0 0 0 -3.3053 3.1898 0.4026 H 0 0 0 0 0 0 -2.3876 5.8378 3.6650 H 0 0 0 0 0 0 -1.8017 1.4687 -0.0487 H 0 0 0 0 0 0 -0.2615 -0.7533 -0.0182 H 0 0 0 0 0 0 3.3759 1.2144 0.2103 H 0 0 0 0 0 0 2.9380 1.3964 -1.4997 H 0 0 0 0 0 0 1.0355 -2.1536 -1.9665 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC01615954 > 11_S_16_10_13_12 > -49.4754 > 9.64203e-05 > 1 > 11_S_16_10_13_12 > 11_S_16_10_13_12 > ZINC01615954-89 $$$$ ZINC01618915 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -2.9295 1.3661 2.7691 C 0 0 0 0 0 0 -2.2308 1.0975 1.5747 C 0 0 0 0 0 0 -1.0049 1.7385 1.3212 C 0 0 0 0 0 0 -0.4724 2.6526 2.2491 C 0 0 0 0 0 0 -1.1717 2.9235 3.4417 C 0 0 0 0 0 0 -2.3988 2.2788 3.7154 C 0 0 0 0 0 0 -3.0536 2.6283 4.9267 N 0 0 0 0 0 0 -4.0294 1.9873 5.5935 C 0 0 0 0 0 0 -4.5281 0.9197 5.2465 O 0 0 0 0 0 0 -4.5379 2.6481 6.8761 C 0 0 0 0 0 0 -3.1531 4.2070 7.5926 I 0 0 0 0 0 0 -0.1415 1.4097 -0.2127 S 0 0 0 0 0 0 -0.2014 -0.0409 -0.4485 O 0 0 0 0 0 0 1.1449 2.1209 -0.1828 O 0 0 0 0 0 0 -1.1694 2.1568 -1.3471 N 0 0 1 0 0 0 -1.2316 3.6068 -1.3477 C 0 0 0 0 0 0 -0.5907 4.0814 -2.6388 C 0 0 0 0 0 0 -0.2311 3.1684 -3.4212 O 0 0 0 0 0 0 -3.8752 0.8699 2.9267 H 0 0 0 0 0 0 -2.6254 0.4115 0.8389 H 0 0 0 0 0 0 0.4640 3.1463 2.0317 H 0 0 0 0 0 0 -0.7522 3.6325 4.1404 H 0 0 0 0 0 0 -2.7059 3.4555 5.3902 H 0 0 0 0 0 0 -5.4976 3.1386 6.7142 H 0 0 0 0 0 0 -4.6277 1.9242 7.6861 H 0 0 0 0 0 0 -0.7265 2.0786 -2.2879 H 0 0 0 0 0 0 -2.2677 3.9387 -1.3171 H 0 0 0 0 0 0 -0.6980 4.0359 -0.5004 H 0 0 0 0 0 0 -0.5011 5.3104 -2.8242 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC01618915 > -54.8845 > 6.44236e-05 > 1 > 15_R_12_16_26 > 15_R_12_16_26 > ZINC01618915-90 $$$$ ZINC01624295 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.0107 0.0345 -0.1066 C 0 0 0 0 0 0 -0.0161 1.4368 0.0324 C 0 0 0 0 0 0 1.1952 2.1586 0.1052 C 0 0 0 0 0 0 2.4152 1.4543 0.0113 C 0 0 0 0 0 0 2.4274 0.0520 -0.1278 C 0 0 0 0 0 0 1.2130 -0.6656 -0.1737 C 0 0 0 0 0 0 1.2233 -2.1819 -0.2333 C 0 0 0 0 0 0 1.2086 -2.8233 -1.9567 S 0 0 0 0 0 0 -0.0778 -2.4770 -2.5805 O 0 0 0 0 0 0 2.4755 -2.4585 -2.6092 O 0 0 0 0 0 0 1.2240 -4.5975 -1.7204 C 0 0 0 0 0 0 2.4535 -5.2762 -1.6121 C 0 0 0 0 0 0 2.4654 -6.6665 -1.3827 C 0 0 0 0 0 0 1.2495 -7.3697 -1.2559 C 0 0 0 0 0 0 0.0209 -6.6844 -1.3555 C 0 0 0 0 0 0 0.0073 -5.2941 -1.5849 C 0 0 0 0 0 0 1.2615 -8.6895 -1.0375 N 0 0 0 0 0 0 1.1860 3.6535 0.2881 C 0 0 0 0 0 0 0.0846 4.2419 0.3783 O 0 0 0 0 0 0 -0.9533 -0.4899 -0.1535 H 0 0 0 0 0 0 -0.9495 1.9783 0.0936 H 0 0 0 0 0 0 3.3417 2.0091 0.0563 H 0 0 0 0 0 0 3.3765 -0.4588 -0.1910 H 0 0 0 0 0 0 2.1127 -2.5693 0.2574 H 0 0 0 0 0 0 0.3508 -2.5819 0.2772 H 0 0 0 0 0 0 3.3786 -4.7266 -1.7128 H 0 0 0 0 0 0 3.4123 -7.1808 -1.3054 H 0 0 0 0 0 0 -0.9165 -7.2124 -1.2572 H 0 0 0 0 0 0 -0.9277 -4.7580 -1.6649 H 0 0 0 0 0 0 0.4095 -9.2292 -1.0904 H 0 0 0 0 0 0 2.1199 -9.2167 -1.1094 H 0 0 0 0 0 0 2.2804 4.2576 0.3592 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC01624295 > 3.17623 > 0.0001065 > 1 > ZINC01624295-91 $$$$ ZINC01624303 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.8845 0.8555 1.5991 C 0 0 0 0 0 0 -5.0033 1.7041 1.4747 C 0 0 0 0 0 0 -6.0869 1.3260 0.6562 C 0 0 0 0 0 0 -6.0505 0.1038 -0.0456 C 0 0 0 0 0 0 -4.9298 -0.7439 0.0692 C 0 0 0 0 0 0 -3.8539 -0.3673 0.8979 C 0 0 0 0 0 0 -2.4031 -1.4176 1.0015 S 0 0 0 0 0 0 -2.7976 -2.7773 0.6020 O 0 0 0 0 0 0 -1.7805 -1.2005 2.3156 O 0 0 0 0 0 0 -1.2628 -0.7792 -0.2931 C 0 0 0 0 0 0 -1.0464 0.7273 -0.1543 C 0 0 0 0 0 0 -0.1477 1.1681 0.8429 C 0 0 0 0 0 0 0.0542 2.5409 1.0718 C 0 0 0 0 0 0 -0.6396 3.5012 0.3100 C 0 0 0 0 0 0 -1.5311 3.0661 -0.6909 C 0 0 0 0 0 0 -1.7389 1.6947 -0.9444 C 0 0 0 0 0 0 -2.6910 1.3292 -2.0095 N 0 3 0 0 0 0 -3.8110 1.8261 -1.9750 O 0 0 0 0 0 0 -2.3274 0.5279 -2.8652 O 0 5 0 0 0 0 -0.4370 4.9690 0.5585 C 0 0 0 0 0 0 -1.0728 5.7830 -0.1465 O 0 0 0 0 0 0 -7.4638 2.3544 0.5145 Cl 0 0 0 0 0 0 -3.0420 1.1460 2.2121 H 0 0 0 0 0 0 -5.0245 2.6491 1.9988 H 0 0 0 0 0 0 -6.8800 -0.1756 -0.6781 H 0 0 0 0 0 0 -4.8902 -1.6775 -0.4727 H 0 0 0 0 0 0 -1.6641 -1.0836 -1.2542 H 0 0 0 0 0 0 -0.3199 -1.3073 -0.1688 H 0 0 0 0 0 0 0.3790 0.4578 1.4645 H 0 0 0 0 0 0 0.7353 2.8757 1.8425 H 0 0 0 0 0 0 -2.0614 3.8074 -1.2729 H 0 0 0 0 0 0 0.3560 5.3199 1.4592 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 3 17 1 19 -1 32 -1 M END > ZINC01624303 > 6.49385 > 0.000148371 > 1 > ZINC01624303-92 $$$$ ZINC01634080 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.7569 4.1433 0.1658 C 0 0 0 0 0 0 3.8877 2.9092 0.0407 C 0 0 0 0 0 0 4.4667 1.6661 -0.2865 C 0 0 0 0 0 0 3.6581 0.5194 -0.4041 C 0 0 0 0 0 0 2.2637 0.5788 -0.2009 C 0 0 0 0 0 0 1.6994 1.8449 0.1265 C 0 0 0 0 0 0 2.4962 2.9984 0.2466 C 0 0 0 0 0 0 -0.0399 1.6744 0.3307 S 0 0 0 0 0 0 0.1226 -0.0570 -0.0339 C 0 0 0 0 0 0 1.3692 -0.4773 -0.2914 N 0 0 0 0 0 0 -1.0539 -0.9299 -0.0336 C 0 0 0 0 0 0 -2.3581 -0.4039 -0.1661 C 0 0 0 0 0 0 -3.4782 -1.2565 -0.1570 C 0 0 0 0 0 0 -3.3244 -2.6505 -0.0111 C 0 0 0 0 0 0 -2.0091 -3.1916 0.1141 C 0 0 0 0 0 0 -0.8967 -2.3264 0.0988 C 0 0 0 0 0 0 -1.5992 -4.9541 0.2717 S 0 0 0 0 0 0 -0.9151 -5.0325 1.5721 O 0 0 0 0 0 0 -2.8979 -5.6502 0.2153 O 0 0 0 0 0 0 -4.4480 -3.3887 0.0022 N 0 0 0 0 0 0 4.8198 4.6581 -0.7933 H 0 0 0 0 0 0 4.3486 4.8355 0.9027 H 0 0 0 0 0 0 5.7671 3.8783 0.4799 H 0 0 0 0 0 0 5.5321 1.5841 -0.4486 H 0 0 0 0 0 0 4.0936 -0.4364 -0.6517 H 0 0 0 0 0 0 2.0296 3.9389 0.4969 H 0 0 0 0 0 0 -2.5178 0.6567 -0.2785 H 0 0 0 0 0 0 -4.4659 -0.8302 -0.2491 H 0 0 0 0 0 0 0.0835 -2.7725 0.1935 H 0 0 0 0 0 0 -5.0183 -3.3040 -0.8216 H 0 0 0 0 0 0 -4.1798 -4.3785 0.1282 H 0 0 0 0 0 0 -0.7270 -5.2034 -0.8869 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 32 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC01634080 > 56.7216 > 0.000131186 > 1 > ZINC01634080-93 $$$$ ZINC01637802 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.9029 -3.2324 -1.7134 C 0 0 0 0 0 0 4.3857 -1.9180 -1.8600 C 0 0 0 0 0 0 4.4512 -1.0625 -0.7442 C 0 0 0 0 0 0 4.0232 -1.5152 0.5234 C 0 0 0 0 0 0 3.5445 -2.8353 0.6671 C 0 0 0 0 0 0 3.4848 -3.6914 -0.4495 C 0 0 0 0 0 0 4.0615 -0.5775 1.7252 C 0 0 0 0 0 0 2.8314 0.3367 1.8271 C 0 0 0 0 0 0 2.6591 0.9980 2.8504 O 0 0 0 0 0 0 1.9929 0.3755 0.7817 N 0 0 0 0 0 0 1.0755 1.4281 0.5859 N 0 0 0 0 0 0 0.0035 1.7359 1.3919 C 0 0 0 0 0 0 -0.7207 2.6676 0.8839 N 0 0 0 0 0 0 -0.1151 2.9033 -0.3182 N 0 0 0 0 0 0 1.0296 2.2028 -0.5118 C 0 0 0 0 0 0 2.1413 2.2353 -1.7652 S 0 0 0 0 0 0 -0.7194 3.8432 -1.2739 C 0 0 0 0 0 0 -2.0283 3.3319 -1.8883 C 0 0 0 0 0 0 -2.0921 2.1245 -2.2152 O 0 0 0 0 0 0 3.8470 -3.8849 -2.5727 H 0 0 0 0 0 0 4.6967 -1.5598 -2.8312 H 0 0 0 0 0 0 4.8108 -0.0503 -0.8738 H 0 0 0 0 0 0 3.2111 -3.1942 1.6305 H 0 0 0 0 0 0 3.1097 -4.6985 -0.3390 H 0 0 0 0 0 0 4.9522 0.0487 1.6690 H 0 0 0 0 0 0 4.1452 -1.1566 2.6450 H 0 0 0 0 0 0 2.1806 -0.0914 -0.0962 H 0 0 0 0 0 0 -0.1338 1.2079 2.3365 H 0 0 0 0 0 0 -0.9282 4.7802 -0.7594 H 0 0 0 0 0 0 -0.0425 4.0840 -2.0916 H 0 0 0 0 0 0 -2.9441 4.1705 -2.0407 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC01637802 > 7.49751 > 0.00010934 > 1 > ZINC01637802-94 $$$$ ZINC01651743 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -6.1195 -4.3073 -0.5323 C 0 0 0 0 0 0 -5.7814 -2.8671 -0.8962 C 0 0 0 0 0 0 -6.4847 -2.2778 -1.7134 O 0 0 0 0 0 0 -4.6812 -2.3654 -0.3161 N 0 0 0 0 0 0 -4.1694 -1.0493 -0.3806 C 0 0 0 0 0 0 -4.9220 0.0405 -0.5601 N 0 0 0 0 0 0 -4.1630 1.2104 -0.4360 C 0 0 0 0 0 0 -2.8277 0.9887 -0.2078 C 0 0 0 0 0 0 -2.4659 -0.7178 -0.1293 S 0 0 0 0 0 0 -1.5866 2.2256 0.0266 S 0 0 0 0 0 0 -0.1311 1.2722 0.3915 C 0 0 0 0 0 0 0.7786 1.1194 -0.6774 C 0 0 0 0 0 0 1.9981 0.4415 -0.5053 C 0 0 0 0 0 0 2.3252 -0.0869 0.7536 C 0 0 0 0 0 0 1.4240 0.0557 1.8251 C 0 0 0 0 0 0 0.1812 0.7180 1.6735 C 0 0 0 0 0 0 -0.7252 0.7652 2.8860 C 0 0 0 0 0 0 -1.9675 0.8183 2.7553 O 0 0 0 0 0 0 -5.3344 -4.9822 -0.8724 H 0 0 0 0 0 0 -6.2347 -4.4116 0.5466 H 0 0 0 0 0 0 -7.0557 -4.6068 -1.0041 H 0 0 0 0 0 0 -4.1344 -2.9932 0.2491 H 0 0 0 0 0 0 -4.6548 2.1681 -0.5136 H 0 0 0 0 0 0 0.5361 1.5438 -1.6396 H 0 0 0 0 0 0 2.6829 0.3392 -1.3331 H 0 0 0 0 0 0 3.2616 -0.6024 0.9051 H 0 0 0 0 0 0 1.6758 -0.3593 2.7911 H 0 0 0 0 0 0 -0.1953 0.6600 4.0166 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC01651743 > 12.309 > 0.000157247 > 1 > ZINC01651743-95 $$$$ ZINC01652674 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 3.6209 3.2737 -2.1803 C 0 0 0 0 0 0 3.7034 4.3887 -3.0358 C 0 0 0 0 0 0 3.8941 5.6766 -2.4964 C 0 0 0 0 0 0 4.0096 5.8481 -1.1033 C 0 0 0 0 0 0 3.9336 4.7320 -0.2460 C 0 0 0 0 0 0 3.7283 3.4423 -0.7832 C 0 0 0 0 0 0 3.6429 2.2564 0.0987 C 0 0 0 0 0 0 4.5358 2.0950 0.9984 N 0 0 0 0 0 0 4.5726 0.8758 1.7893 C 0 0 0 0 0 0 4.9121 -0.3455 0.9081 C 0 0 0 0 0 0 5.9512 -0.9628 1.1551 O 0 0 0 0 0 0 4.0233 -0.7109 -0.0495 N 0 0 0 0 0 0 2.7147 -0.1213 -0.1319 C 0 0 0 0 0 0 2.5210 1.2899 -0.0813 C 0 0 0 0 0 0 1.2119 1.8085 -0.2079 C 0 0 0 0 0 0 0.1096 0.9570 -0.3927 C 0 0 0 0 0 0 0.3016 -0.4323 -0.4562 C 0 0 0 0 0 0 1.5960 -0.9664 -0.3301 C 0 0 0 0 0 0 -1.4774 1.6188 -0.5373 Cl 0 0 0 0 0 0 4.3913 -1.7462 -1.0341 C 0 0 0 0 0 0 4.2352 -1.2402 -2.4679 C 0 0 0 0 0 0 4.6087 -0.0727 -2.7200 O 0 0 0 0 0 0 3.9753 6.7598 -3.3198 O 0 0 0 0 0 0 3.5002 2.2812 -2.5998 H 0 0 0 0 0 0 3.6279 4.2313 -4.1014 H 0 0 0 0 0 0 4.1659 6.8343 -0.6924 H 0 0 0 0 0 0 4.0356 4.8610 0.8215 H 0 0 0 0 0 0 3.6406 0.7067 2.3310 H 0 0 0 0 0 0 5.3456 0.9726 2.5517 H 0 0 0 0 0 0 1.0480 2.8753 -0.1708 H 0 0 0 0 0 0 -0.5398 -1.0896 -0.6157 H 0 0 0 0 0 0 1.7247 -2.0359 -0.4046 H 0 0 0 0 0 0 5.4299 -2.0641 -0.9451 H 0 0 0 0 0 0 3.7941 -2.6444 -0.8903 H 0 0 0 0 0 0 3.9623 6.5143 -4.2318 H 0 0 0 0 0 0 3.6941 -2.0208 -3.2791 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 23 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC01652674 > 10.9106 > 7.44855e-05 > 1 > ZINC01652674-96 $$$$ ZINC01652675 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.4916 6.2112 -1.3510 C 0 0 0 0 0 0 -3.8619 7.2729 -0.5090 C 0 0 0 0 0 0 -2.9692 7.7308 0.4764 C 0 0 0 0 0 0 -1.6914 7.1412 0.6305 C 0 0 0 0 0 0 -1.3202 6.0558 -0.2141 C 0 0 0 0 0 0 -2.2301 5.6074 -1.1995 C 0 0 0 0 0 0 -0.0070 5.3584 -0.0941 C 0 0 0 0 0 0 1.0964 5.9997 -0.0361 N 0 0 0 0 0 0 1.0919 7.4491 0.0853 C 0 0 0 0 0 0 0.4863 7.8880 1.4377 C 0 0 0 0 0 0 1.2121 8.5089 2.2187 O 0 0 0 0 0 0 -0.8236 7.6199 1.6719 N 0 0 0 0 0 0 -1.3897 7.8401 3.0166 C 0 0 0 0 0 0 -2.0341 6.5706 3.5743 C 0 0 0 0 0 0 -1.4118 5.4920 3.4494 O 0 0 0 0 0 0 0.0200 3.8843 -0.0119 C 0 0 0 0 0 0 0.8639 3.1143 -0.8412 C 0 0 0 0 0 0 0.8672 1.7089 -0.7237 C 0 0 0 0 0 0 0.0429 1.0779 0.2310 C 0 0 0 0 0 0 -0.7808 1.8508 1.0722 C 0 0 0 0 0 0 -0.7988 3.2502 0.9443 C 0 0 0 0 0 0 -1.5525 1.2510 2.0211 O 0 0 0 0 0 0 -4.1799 5.8488 -2.1000 H 0 0 0 0 0 0 -4.8367 7.7282 -0.6024 H 0 0 0 0 0 0 -3.2823 8.5333 1.1274 H 0 0 0 0 0 0 -1.9618 4.7808 -1.8412 H 0 0 0 0 0 0 0.5673 7.9318 -0.7411 H 0 0 0 0 0 0 2.1189 7.8112 0.0371 H 0 0 0 0 0 0 -0.6377 8.1356 3.7478 H 0 0 0 0 0 0 -2.1180 8.6484 2.9999 H 0 0 0 0 0 0 1.5068 3.6046 -1.5579 H 0 0 0 0 0 0 1.5105 1.1155 -1.3556 H 0 0 0 0 0 0 0.0534 0.0030 0.3329 H 0 0 0 0 0 0 -1.4214 3.8502 1.5962 H 0 0 0 0 0 0 -1.9110 1.8987 2.6173 H 0 0 0 0 0 0 -3.1654 6.6962 4.0888 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 36 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 34 1 0 0 0 22 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC01652675 > 16.9933 > 8.195e-05 > 1 > ZINC01652675-97 $$$$ ZINC01654707 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.8820 4.5794 0.4335 C 0 0 0 0 0 0 -0.4567 4.1456 0.3875 C 0 0 0 0 0 0 -0.7480 2.7703 0.3110 C 0 0 0 0 0 0 0.3066 1.8389 0.2813 C 0 0 0 0 0 0 1.6691 2.2529 0.3266 C 0 0 0 0 0 0 1.9295 3.6374 0.4030 C 0 0 0 0 0 0 2.6132 1.2332 0.2901 N 0 0 0 0 0 0 2.0058 0.0399 0.2194 C 0 0 0 0 0 0 0.2306 0.0840 0.1885 S 0 0 0 0 0 0 2.7283 -1.2355 0.1628 C 0 0 0 0 0 0 4.1325 -1.2404 0.0014 C 0 0 0 0 0 0 4.8475 -2.4520 -0.0563 C 0 0 0 0 0 0 4.1658 -3.6831 0.0450 C 0 0 0 0 0 0 2.7652 -3.6860 0.2147 C 0 0 0 0 0 0 2.0535 -2.4730 0.2713 C 0 0 0 0 0 0 1.9043 -5.1791 0.3534 Cl 0 0 0 0 0 0 4.8193 -4.8551 -0.0028 N 0 0 0 0 0 0 6.1508 -5.2773 -0.9752 S 0 0 0 0 0 0 6.2935 -6.7276 -0.8154 O 0 0 0 0 0 0 5.9084 -4.6667 -2.2864 O 0 0 0 0 0 0 7.5333 -4.5724 -0.3785 O 0 0 0 0 0 0 1.1068 5.6354 0.4922 H 0 0 0 0 0 0 -1.2599 4.8705 0.4109 H 0 0 0 0 0 0 -1.7712 2.4261 0.2749 H 0 0 0 0 0 0 2.9560 3.9676 0.4380 H 0 0 0 0 0 0 4.6706 -0.3063 -0.0794 H 0 0 0 0 0 0 5.9205 -2.4202 -0.1742 H 0 0 0 0 0 0 0.9834 -2.5146 0.4030 H 0 0 0 0 0 0 4.2296 -5.6587 0.1504 H 0 0 0 0 0 0 8.0071 -4.2517 -1.1269 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 30 1 0 0 0 M END > ZINC01654707 > -73.2869 > 0.00010615 > 1 > ZINC01654707-98 $$$$ ZINC01662083 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.5461 3.5819 4.7354 C 0 0 0 0 0 0 -2.0678 2.5167 3.8375 C 0 0 0 0 0 0 -3.2856 2.5723 3.2844 N 0 0 0 0 0 0 -3.5081 1.5075 2.4182 N 0 0 0 0 0 0 -2.4581 0.6722 2.3741 C 0 0 0 0 0 0 -1.1385 1.0743 3.4619 S 0 0 0 0 0 0 -2.3664 -0.8022 1.3493 S 0 0 0 0 0 0 -3.7455 -1.1788 0.9959 O 0 0 0 0 0 0 -1.5162 -1.7694 2.0654 O 0 0 0 0 0 0 -1.5677 -0.3828 -0.1007 N 0 0 2 0 0 0 -0.1434 -0.1046 -0.0241 C 0 0 1 0 0 0 0.2939 -0.5954 0.8451 H 0 0 0 0 0 0 0.6539 -0.5386 -1.2608 C 0 0 0 0 0 0 0.0111 -0.9691 -2.4461 C 0 0 0 0 0 0 0.7675 -1.3813 -3.5610 C 0 0 0 0 0 0 2.1742 -1.3673 -3.5042 C 0 0 0 0 0 0 2.8236 -0.9383 -2.3311 C 0 0 0 0 0 0 2.0659 -0.5286 -1.2168 C 0 0 0 0 0 0 -0.0324 1.4091 0.1750 C 0 0 0 0 0 0 -1.0970 2.0375 -0.0451 O 0 0 0 0 0 0 -1.4773 3.2080 5.7560 H 0 0 0 0 0 0 -0.5551 3.8883 4.4001 H 0 0 0 0 0 0 -2.2043 4.4506 4.7167 H 0 0 0 0 0 0 -1.8439 0.6113 -0.2522 H 0 0 0 0 0 0 -1.0673 -0.9812 -2.5060 H 0 0 0 0 0 0 0.2636 -1.7034 -4.4598 H 0 0 0 0 0 0 2.7536 -1.6775 -4.3606 H 0 0 0 0 0 0 3.9019 -0.9133 -2.2835 H 0 0 0 0 0 0 2.5639 -0.1809 -0.3217 H 0 0 0 0 0 0 1.0034 1.8721 0.6924 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC01662083 > 11_S_10_19_13_12 > -36.1336 > 6.43153e-05 > 1 > 10_S_7_11_24 > 11_S_10_19_13_12 > 10_S_7_11_24 > 11_S_10_19_13_12 > ZINC01662083-99 $$$$ ZINC01669761 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -7.3802 5.1938 1.7129 C 0 0 0 0 0 0 -7.1194 5.1543 0.3180 O 0 0 0 0 0 0 -6.0822 5.9664 -0.0560 C 0 0 0 0 0 0 -6.2791 7.3603 -0.1402 C 0 0 0 0 0 0 -5.2227 8.2044 -0.5311 C 0 0 0 0 0 0 -3.9653 7.6524 -0.8395 C 0 0 0 0 0 0 -3.7671 6.2600 -0.7599 C 0 0 0 0 0 0 -4.8236 5.4056 -0.3708 C 0 0 0 0 0 0 -4.6641 4.0705 -0.2754 N 0 0 0 0 0 0 -3.5880 3.3002 -0.0028 C 0 0 0 0 0 0 -2.5847 3.2087 -0.9939 C 0 0 0 0 0 0 -1.4256 2.4396 -0.7868 C 0 0 0 0 0 0 -1.2545 1.7424 0.4218 C 0 0 0 0 0 0 -2.2485 1.8065 1.4123 C 0 0 0 0 0 0 -3.4231 2.5586 1.2059 C 0 0 0 0 0 0 -4.6444 2.4881 2.5399 S 0 0 0 0 0 0 -4.3557 3.6820 3.3496 O 0 0 0 0 0 0 -5.9374 2.5243 1.8370 O 0 0 0 0 0 0 -0.1533 1.0056 0.6223 N 0 0 0 0 0 0 -8.0220 4.3572 1.9889 H 0 0 0 0 0 0 -6.4631 5.1151 2.2995 H 0 0 0 0 0 0 -7.8889 6.1169 1.9903 H 0 0 0 0 0 0 -7.2460 7.7758 0.0979 H 0 0 0 0 0 0 -5.3767 9.2715 -0.5885 H 0 0 0 0 0 0 -3.1474 8.2939 -1.1306 H 0 0 0 0 0 0 -2.7919 5.8599 -0.9846 H 0 0 0 0 0 0 -5.4727 3.7042 0.2441 H 0 0 0 0 0 0 -2.7086 3.7333 -1.9287 H 0 0 0 0 0 0 -0.6757 2.3962 -1.5613 H 0 0 0 0 0 0 -2.1414 1.2728 2.3446 H 0 0 0 0 0 0 -0.1700 0.3608 1.4001 H 0 0 0 0 0 0 0.3747 0.6957 -0.1778 H 0 0 0 0 0 0 -4.3697 1.2136 3.2250 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 33 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC01669761 > 36.6376 > 5.19676e-05 > 1 > ZINC01669761-100 $$$$ ZINC01681567 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.1077 -1.4442 0.0261 C 0 0 0 0 0 0 -3.4145 -1.2914 -1.1905 C 0 0 0 0 0 0 -2.0729 -0.8616 -1.1881 C 0 0 0 0 0 0 -1.4193 -0.5862 0.0312 C 0 0 0 0 0 0 -2.1183 -0.7336 1.2474 C 0 0 0 0 0 0 -3.4598 -1.1634 1.2450 C 0 0 0 0 0 0 0.0251 -0.1205 0.0337 C 0 0 0 0 0 0 0.0909 1.6871 -0.0738 S 0 0 0 0 0 0 1.8062 2.1078 -0.0260 C 0 0 0 0 0 0 2.2147 3.4333 0.0073 C 0 0 0 0 0 0 3.6033 3.6572 0.0406 C 0 0 0 0 0 0 4.4637 2.6103 0.0446 N 0 0 0 0 0 0 3.9381 1.4169 0.0155 C 0 0 0 0 0 0 2.6657 1.0741 -0.0329 N 0 0 0 0 0 0 4.8279 0.3937 -0.0011 N 0 0 0 0 0 0 4.1345 5.0727 0.0603 C 0 0 0 0 0 0 3.3060 6.0149 0.0675 O 0 0 0 0 0 0 -5.1375 -1.7695 0.0241 H 0 0 0 0 0 0 -3.9119 -1.4978 -2.1267 H 0 0 0 0 0 0 -1.5463 -0.7352 -2.1231 H 0 0 0 0 0 0 -1.6266 -0.5091 2.1831 H 0 0 0 0 0 0 -3.9920 -1.2715 2.1787 H 0 0 0 0 0 0 0.5667 -0.5531 -0.8080 H 0 0 0 0 0 0 0.5302 -0.4461 0.9436 H 0 0 0 0 0 0 1.5345 4.2728 0.0057 H 0 0 0 0 0 0 4.4882 -0.4587 -0.4049 H 0 0 0 0 0 0 5.7609 0.6921 -0.2333 H 0 0 0 0 0 0 5.3708 5.2760 0.0616 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC01681567 > -135.813 > 0.00014611 > 1 > ZINC01681567-101 $$$$ ZINC01681568 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -5.8590 2.4323 1.2531 C 0 0 0 0 0 0 -6.7431 2.4071 0.1587 C 0 0 0 0 0 0 -6.3364 1.8249 -1.0571 C 0 0 0 0 0 0 -5.0495 1.2653 -1.1873 C 0 0 0 0 0 0 -4.1579 1.2861 -0.0863 C 0 0 0 0 0 0 -4.5726 1.8739 1.1289 C 0 0 0 0 0 0 -2.7562 0.6984 -0.1693 C 0 0 0 0 0 0 -1.5266 2.0312 -0.2167 S 0 0 0 0 0 0 0.0456 1.2363 -0.0859 C 0 0 0 0 0 0 1.2040 1.9749 0.1067 C 0 0 0 0 0 0 2.4009 1.2422 0.2060 C 0 0 0 0 0 0 2.3832 -0.1098 0.1156 N 0 0 0 0 0 0 1.2199 -0.6722 -0.0633 C 0 0 0 0 0 0 0.0358 -0.1041 -0.1816 N 0 0 0 0 0 0 1.2410 -2.0238 -0.1703 N 0 0 0 0 0 0 3.7105 1.9703 0.4085 C 0 0 0 0 0 0 3.6823 3.2208 0.5062 O 0 0 0 0 0 0 -4.6092 0.5661 -2.7055 Cl 0 0 0 0 0 0 -6.1626 2.8838 2.1867 H 0 0 0 0 0 0 -7.7296 2.8374 0.2491 H 0 0 0 0 0 0 -7.0120 1.8084 -1.8993 H 0 0 0 0 0 0 -3.8921 1.9039 1.9682 H 0 0 0 0 0 0 -2.6199 0.0502 -1.0336 H 0 0 0 0 0 0 -2.5721 0.0824 0.7113 H 0 0 0 0 0 0 1.2256 3.0526 0.1814 H 0 0 0 0 0 0 0.4754 -2.4185 -0.6837 H 0 0 0 0 0 0 2.1644 -2.3844 -0.3452 H 0 0 0 0 0 0 4.7819 1.3236 0.4697 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC01681568 > -135.147 > 0.000101877 > 1 > ZINC01681568-102 $$$$ ZINC01682075 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -2.5686 1.4953 0.0300 C 0 0 0 0 0 0 -1.0960 1.8233 -0.0770 C 0 0 0 0 0 0 -0.0508 0.9994 -0.1923 C 0 0 0 0 0 0 1.1598 1.8035 -0.1492 C 0 0 0 0 0 0 2.3217 1.4102 -0.2235 O 0 0 0 0 0 0 0.7437 3.0796 0.0120 N 0 0 0 0 0 0 -0.6395 3.1047 0.0190 N 0 0 0 0 0 0 -1.1308 3.8508 0.4958 H 0 0 0 0 0 0 1.5261 4.2707 0.0528 C 0 0 0 0 0 0 2.5673 4.4534 -0.8859 C 0 0 0 0 0 0 3.3304 5.6384 -0.9120 C 0 0 0 0 0 0 3.0463 6.6630 0.0234 C 0 0 0 0 0 0 2.0186 6.4818 0.9710 C 0 0 0 0 0 0 1.2600 5.3000 0.9921 C 0 0 0 0 0 0 0.0216 5.1475 2.1934 Cl 0 0 0 0 0 0 3.9464 8.2194 0.0456 S 0 0 0 0 0 0 5.3360 7.8130 0.2997 O 0 0 0 0 0 0 3.6821 8.7856 -1.2853 O 0 0 0 0 0 0 4.5697 5.7610 -2.1132 Cl 0 0 0 0 0 0 -2.7479 0.8298 0.8748 H 0 0 0 0 0 0 -3.1666 2.3963 0.1704 H 0 0 0 0 0 0 -2.9101 0.9975 -0.8780 H 0 0 0 0 0 0 -0.0815 -0.0769 -0.2604 H 0 0 0 0 0 0 2.7877 3.6833 -1.6100 H 0 0 0 0 0 0 1.8118 7.2641 1.6853 H 0 0 0 0 0 0 3.3290 8.9728 1.1497 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC01682075 > 30.7562 > 6.11666e-05 > 1 > ZINC01682075-103 $$$$ ZINC01682868 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.2427 1.4706 4.4261 C 0 0 0 0 0 0 -4.1351 2.8719 4.3583 C 0 0 0 0 0 0 -3.8170 3.4908 3.1355 C 0 0 0 0 0 0 -3.6089 2.7117 1.9805 C 0 0 0 0 0 0 -3.6977 1.3000 2.0415 C 0 0 0 0 0 0 -4.0272 0.6874 3.2755 C 0 0 0 0 0 0 -3.4808 0.5692 0.8403 N 0 0 0 0 0 0 -3.2243 -0.7345 0.6626 C 0 0 0 0 0 0 -3.0662 -1.5653 1.5553 O 0 0 0 0 0 0 -3.2217 3.5232 0.4571 S 0 0 0 0 0 0 -4.7788 4.2864 0.0832 C 0 0 0 0 0 0 -4.9336 5.6404 0.4426 C 0 0 0 0 0 0 -6.1511 6.3050 0.2102 C 0 0 0 0 0 0 -7.2324 5.6226 -0.3829 C 0 0 0 0 0 0 -7.0749 4.2678 -0.7439 C 0 0 0 0 0 0 -5.8565 3.5875 -0.5296 C 0 0 0 0 0 0 -5.7595 2.1759 -0.9411 N 0 3 0 0 0 0 -6.6929 1.4302 -0.6643 O 0 0 0 0 0 0 -4.7546 1.7989 -1.5405 O 0 5 0 0 0 0 -8.5351 6.3281 -0.6318 C 0 0 0 0 0 0 -9.4593 5.6904 -1.1812 O 0 0 0 0 0 0 -4.4965 0.9919 5.3608 H 0 0 0 0 0 0 -4.3047 3.4730 5.2398 H 0 0 0 0 0 0 -3.7436 4.5670 3.0812 H 0 0 0 0 0 0 -4.1306 -0.3837 3.3607 H 0 0 0 0 0 0 -3.4960 1.1272 -0.0050 H 0 0 0 0 0 0 -3.1468 -0.9630 -0.4116 H 0 0 0 0 0 0 -4.1179 6.1768 0.9031 H 0 0 0 0 0 0 -6.2729 7.3438 0.4852 H 0 0 0 0 0 0 -7.9080 3.7504 -1.1993 H 0 0 0 0 0 0 -8.6419 7.5238 -0.2824 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 M CHG 3 17 1 19 -1 31 -1 M END > ZINC01682868 > -0.852214 > 0.000146532 > 1 > ZINC01682868-104 $$$$ ZINC01685072 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 4.3408 5.4310 5.0770 C 0 0 0 0 0 0 4.4764 4.1650 4.4747 C 0 0 0 0 0 0 4.5468 4.0563 3.0722 C 0 0 0 0 0 0 4.4794 5.2099 2.2646 C 0 0 0 0 0 0 4.3378 6.4757 2.8714 C 0 0 0 0 0 0 4.2701 6.5865 4.2743 C 0 0 0 0 0 0 4.5605 5.0910 0.7493 C 0 0 0 0 0 0 3.3055 4.5158 0.0663 C 0 0 1 0 0 0 2.4076 5.0213 0.4245 H 0 0 0 0 0 0 3.3834 4.6807 -1.4554 C 0 0 0 0 0 0 3.6659 3.6389 -2.1025 O 0 0 0 0 0 0 3.1939 3.0771 0.2065 N 0 0 0 0 0 0 2.0100 2.5132 0.4659 C 0 0 0 0 0 0 1.3227 1.7237 -0.4628 C 0 0 0 0 0 0 1.5973 1.3722 -1.7725 C 0 0 0 0 0 0 0.5200 0.5883 -2.1392 N 0 0 0 0 0 0 0.3834 0.1783 -3.0519 H 0 0 0 0 0 0 -0.3943 0.4396 -1.1168 N 0 0 0 0 0 0 0.1184 1.1604 -0.0915 C 0 0 0 0 0 0 -0.3864 1.3522 1.1341 N 0 0 0 0 0 0 0.3321 2.1206 1.9479 C 0 0 0 0 0 0 1.4996 2.6994 1.6935 N 0 0 0 0 0 0 4.2818 5.5141 6.1517 H 0 0 0 0 0 0 4.5170 3.2736 5.0821 H 0 0 0 0 0 0 4.6306 3.0851 2.6054 H 0 0 0 0 0 0 4.2745 7.3625 2.2575 H 0 0 0 0 0 0 4.1575 7.5582 4.7309 H 0 0 0 0 0 0 5.4338 4.4939 0.4845 H 0 0 0 0 0 0 4.7552 6.0836 0.3393 H 0 0 0 0 0 0 3.4339 2.9314 -0.8010 H 0 0 0 0 0 0 2.4017 1.5984 -2.4590 H 0 0 0 0 0 0 -0.0726 2.2762 2.9370 H 0 0 0 0 0 0 3.1312 5.7977 -1.9400 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC01685072 > 8_S_12_10_7_9 > -143.229 > 0.000135217 > 1 > 8_S_12_10_7_9 > 8_S_12_10_7_9 > ZINC01685072-105 $$$$ ZINC01685072 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 4.3661 5.3458 5.0774 C 0 0 0 0 0 0 4.4766 4.0989 4.4316 C 0 0 0 0 0 0 4.5287 4.0363 3.0255 C 0 0 0 0 0 0 4.4680 5.2169 2.2573 C 0 0 0 0 0 0 4.3517 6.4635 2.9079 C 0 0 0 0 0 0 4.3023 6.5283 4.3144 C 0 0 0 0 0 0 4.5303 5.1480 0.7375 C 0 0 0 0 0 0 3.2795 4.5659 0.0520 C 0 0 1 0 0 0 2.3747 5.0270 0.4503 H 0 0 0 0 0 0 3.3187 4.8036 -1.4621 C 0 0 0 0 0 0 3.5768 3.7920 -2.1650 O 0 0 0 0 0 0 3.2134 3.1197 0.1292 N 0 0 0 0 0 0 2.0445 2.5178 0.3591 C 0 0 0 0 0 0 1.2965 1.8410 -0.6202 C 0 0 0 0 0 0 1.3528 1.5451 -2.0235 C 0 0 0 0 0 0 0.3160 0.8279 -2.4055 N 0 0 0 0 0 0 -1.3077 0.1607 -1.3085 H 0 0 0 0 0 0 -0.4376 0.6662 -1.2851 N 0 0 0 0 0 0 0.1002 1.2634 -0.1636 C 0 0 0 0 0 0 -0.3998 1.2823 1.0945 N 0 0 0 0 0 0 0.4159 1.9633 1.8977 C 0 0 0 0 0 0 1.5728 2.5499 1.6197 N 0 0 0 0 0 0 4.3220 5.3937 6.1549 H 0 0 0 0 0 0 4.5126 3.1870 5.0079 H 0 0 0 0 0 0 4.5935 3.0800 2.5256 H 0 0 0 0 0 0 4.2945 7.3712 2.3247 H 0 0 0 0 0 0 4.2097 7.4858 4.8043 H 0 0 0 0 0 0 5.4132 4.5800 0.4423 H 0 0 0 0 0 0 4.6970 6.1574 0.3573 H 0 0 0 0 0 0 3.4330 3.0394 -0.8929 H 0 0 0 0 0 0 2.1093 1.8383 -2.7403 H 0 0 0 0 0 0 0.0991 2.0347 2.9276 H 0 0 0 0 0 0 3.0677 5.9466 -1.8837 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 19 2 0 0 0 15 31 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC01685072 > 8_S_12_10_7_9 > -145.464 > 0.000119726 > 1 > 8_S_12_10_7_9 > 8_S_12_10_7_9 > ZINC01685072-106 $$$$ ZINC01686820 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 -3.8611 -0.8176 0.2286 C 0 0 0 0 0 0 -2.5425 -0.3352 0.1251 C 0 0 0 0 0 0 -2.3048 1.0036 -0.2689 C 0 0 0 0 0 0 -3.4037 1.8375 -0.5668 C 0 0 0 0 0 0 -4.7309 1.3587 -0.4609 C 0 0 0 0 0 0 -4.9500 0.0254 -0.0615 C 0 0 0 0 0 0 -5.8714 2.1535 -0.7402 N 0 0 0 0 0 0 -6.0154 3.4366 -1.0901 C 0 0 0 0 0 0 -5.1037 4.2552 -1.2622 O 0 0 0 0 0 0 -7.5104 3.7606 -1.2497 C 0 0 0 0 0 0 -8.2872 2.7943 -1.0226 O 0 0 0 0 0 0 -1.0114 1.5770 -0.4121 N 0 0 0 0 0 0 0.1876 1.1267 -0.0034 C 0 0 0 0 0 0 0.3761 0.0701 0.5963 O 0 0 0 0 0 0 1.3893 2.0287 -0.2855 C 0 0 0 0 0 0 1.0638 3.2556 -2.0810 I 0 0 0 0 0 0 -4.0384 -1.8389 0.5305 H 0 0 0 0 0 0 -1.7339 -1.0142 0.3468 H 0 0 0 0 0 0 -3.2188 2.8549 -0.8751 H 0 0 0 0 0 0 -5.9583 -0.3548 0.0221 H 0 0 0 0 0 0 -6.8216 1.7812 -0.6813 H 0 0 0 0 0 0 -0.9935 2.4759 -0.8733 H 0 0 0 0 0 0 1.5661 2.7231 0.5356 H 0 0 0 0 0 0 2.2904 1.4455 -0.4756 H 0 0 0 0 0 0 -7.8258 4.9247 -1.5821 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 M CHG 1 25 -1 M END > ZINC01686820 > 26.265 > 0.000110783 > 1 > ZINC01686820-107 $$$$ ZINC01692552 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 0.6422 4.4169 -0.1623 C 0 0 0 0 0 0 -0.6525 3.9830 0.1825 C 0 0 0 0 0 0 -0.9052 2.6106 0.3723 C 0 0 0 0 0 0 0.1418 1.6833 0.2143 C 0 0 0 0 0 0 1.4598 2.0975 -0.1343 C 0 0 0 0 0 0 1.6816 3.4789 -0.3179 C 0 0 0 0 0 0 2.3988 1.0847 -0.2616 N 0 0 0 0 0 0 1.8373 -0.1067 -0.0120 C 0 0 0 0 0 0 0.1071 -0.0670 0.3903 S 0 0 0 0 0 0 2.5627 -1.3790 -0.0481 C 0 0 0 0 0 0 1.8815 -2.6085 -0.1870 C 0 0 0 0 0 0 2.5938 -3.8225 -0.2130 C 0 0 0 0 0 0 3.9988 -3.8389 -0.0966 C 0 0 0 0 0 0 4.6962 -2.6000 0.0347 C 0 0 0 0 0 0 3.9704 -1.3921 0.0546 C 0 0 0 0 0 0 6.4979 -2.4062 0.1581 S 0 0 0 0 0 0 6.6847 -1.7581 1.4658 O 0 0 0 0 0 0 7.0322 -3.7776 0.0677 O 0 0 0 0 0 0 4.5972 -5.0428 -0.1158 N 0 0 0 0 0 0 0.8419 5.4692 -0.3071 H 0 0 0 0 0 0 -1.4493 4.7043 0.3030 H 0 0 0 0 0 0 -1.8914 2.2620 0.6392 H 0 0 0 0 0 0 2.6780 3.8008 -0.5800 H 0 0 0 0 0 0 0.8073 -2.6385 -0.2775 H 0 0 0 0 0 0 2.0503 -4.7505 -0.3093 H 0 0 0 0 0 0 4.5326 -0.4739 0.1530 H 0 0 0 0 0 0 4.4275 -5.5852 -0.9453 H 0 0 0 0 0 0 5.6145 -4.8969 -0.0086 H 0 0 0 0 0 0 6.8257 -1.5507 -0.9935 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 29 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC01692552 > 60.7963 > 7.19181e-05 > 1 > ZINC01692552-108 $$$$ ZINC01693147 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.3712 0.2221 0.3309 C 0 0 0 0 0 0 -2.3288 1.6121 0.1192 C 0 0 0 0 0 0 -1.1021 2.2385 -0.1713 C 0 0 0 0 0 0 0.0930 1.4984 -0.2539 C 0 0 0 0 0 0 0.0423 0.0997 -0.0381 C 0 0 0 0 0 0 -1.1879 -0.5373 0.2527 C 0 0 0 0 0 0 1.2714 -0.5825 -0.1334 C 0 0 0 0 0 0 2.4114 0.0602 -0.4167 N 0 0 0 0 0 0 2.3383 1.3720 -0.5983 C 0 0 0 0 0 0 1.2466 2.1214 -0.5333 N 0 0 0 0 0 0 1.3550 -1.9157 0.0526 N 0 0 0 0 0 0 2.5805 -2.6992 0.1237 C 0 0 0 0 0 0 2.3059 -4.2025 -0.0008 C 0 0 0 0 0 0 3.8279 -5.1684 0.1425 S 0 0 0 0 0 0 4.3392 -4.9481 2.1729 S 0 0 0 0 0 0 5.2448 -3.7985 2.2877 O 0 0 0 0 0 0 3.0964 -5.0023 2.9543 O 0 0 0 0 0 0 5.2431 -6.2747 2.6235 O 0 0 0 0 0 0 -3.3139 -0.2608 0.5537 H 0 0 0 0 0 0 -3.2350 2.1978 0.1788 H 0 0 0 0 0 0 -1.0591 3.3040 -0.3356 H 0 0 0 0 0 0 -1.2401 -1.6022 0.4162 H 0 0 0 0 0 0 3.2633 1.8815 -0.8245 H 0 0 0 0 0 0 0.5102 -2.3651 0.3620 H 0 0 0 0 0 0 3.2601 -2.3854 -0.6707 H 0 0 0 0 0 0 3.0772 -2.4719 1.0681 H 0 0 0 0 0 0 1.6151 -4.5368 0.7740 H 0 0 0 0 0 0 1.8478 -4.4246 -0.9644 H 0 0 0 0 0 0 6.1479 -6.0256 2.5439 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 10 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 29 1 0 0 0 M END > ZINC01693147 > -132.496 > 0.000134072 > 1 > ZINC01693147-109 $$$$ ZINC01693967 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.3731 2.8631 6.8950 C 0 0 0 0 0 0 -3.3152 3.3658 5.9598 O 0 0 0 0 0 0 -2.9352 3.4365 4.6370 C 0 0 0 0 0 0 -3.9195 3.8207 3.7067 C 0 0 0 0 0 0 -3.6173 3.9153 2.3350 C 0 0 0 0 0 0 -2.3197 3.6346 1.8643 C 0 0 0 0 0 0 -1.3287 3.2500 2.7937 C 0 0 0 0 0 0 -1.6308 3.1507 4.1654 C 0 0 0 0 0 0 -2.0955 3.7427 0.5406 N 0 0 0 0 0 0 -0.9697 3.3105 -0.2876 C 0 0 1 0 0 0 -0.6499 1.7861 -0.2061 C 0 0 2 0 0 0 -0.1982 1.5674 0.7590 H 0 0 0 0 0 0 0.3262 1.4295 -1.2283 N 0 0 0 0 0 0 0.2336 1.8767 -2.4884 C 0 0 0 0 0 0 0.8649 1.3579 -3.4040 O 0 0 0 0 0 0 -0.5365 2.9587 -2.6993 N 0 0 0 0 0 0 -1.2150 3.6525 -1.7736 C 0 0 0 0 0 0 -1.9540 4.5874 -2.0972 O 0 0 0 0 0 0 -1.8034 0.7860 -0.3624 C 0 0 0 0 0 0 -2.8803 1.2014 -0.8418 O 0 0 0 0 0 0 0.6215 4.3630 0.3139 Br 0 0 0 0 0 0 -1.5010 3.5139 6.9697 H 0 0 0 0 0 0 -2.8349 2.8161 7.8809 H 0 0 0 0 0 0 -2.0508 1.8541 6.6331 H 0 0 0 0 0 0 -4.9206 4.0367 4.0468 H 0 0 0 0 0 0 -4.3944 4.2026 1.6422 H 0 0 0 0 0 0 -0.3275 3.0143 2.4740 H 0 0 0 0 0 0 -0.8394 2.8477 4.8318 H 0 0 0 0 0 0 -2.9246 3.5519 -0.0168 H 0 0 0 0 0 0 0.7418 0.5189 -1.1058 H 0 0 0 0 0 0 -0.6630 3.2433 -3.6515 H 0 0 0 0 0 0 -1.5216 -0.4039 -0.1058 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC01693967 > 10_R_21_9_17_11 > 11_R_13_10_19_12 > -80.2835 > 3.73827e-05 > 1 > 10_R_21_9_17_11 > 11_R_13_10_19_12 > 10_R_21_9_17_11 > 11_R_13_10_19_12 > ZINC01693967-110 $$$$ ZINC01698759 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.3955 1.7998 0.1527 C 0 0 0 0 0 0 -0.2942 0.4011 0.0423 C 0 0 0 0 0 0 0.9720 -0.2157 0.0215 C 0 0 0 0 0 0 2.1563 0.5500 0.0977 C 0 0 0 0 0 0 2.0346 1.9521 0.2478 C 0 0 0 0 0 0 0.7754 2.5867 0.2570 C 0 0 0 0 0 0 0.7852 4.0020 0.3827 N 0 0 0 0 0 0 -0.2138 4.8939 0.2694 C 0 0 0 0 0 0 -1.3928 4.6147 0.0578 O 0 0 0 0 0 0 0.1811 6.3641 0.3920 C 0 0 0 0 0 0 1.5956 6.6450 2.0455 I 0 0 0 0 0 0 3.4379 -0.2109 0.0632 C 0 0 0 0 0 0 3.4259 -1.5621 0.0052 C 0 0 0 0 0 0 2.1966 -2.3408 -0.0272 C 0 0 0 0 0 0 2.1480 -3.5689 -0.0457 O 0 0 0 0 0 0 1.0587 -1.6265 -0.0459 N 0 0 0 0 0 0 0.2069 -2.1558 -0.0822 H 0 0 0 0 0 0 4.7991 0.5601 -0.0486 C 0 0 0 0 0 0 5.7877 -0.0220 0.4478 O 0 0 0 0 0 0 -1.3802 2.2391 0.1685 H 0 0 0 0 0 0 -1.1940 -0.1914 -0.0191 H 0 0 0 0 0 0 2.9193 2.5609 0.3489 H 0 0 0 0 0 0 1.6992 4.3976 0.5519 H 0 0 0 0 0 0 0.6799 6.7218 -0.5086 H 0 0 0 0 0 0 -0.6784 6.9961 0.6158 H 0 0 0 0 0 0 4.3699 -2.0843 -0.0569 H 0 0 0 0 0 0 4.8058 1.6390 -0.6810 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 16 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC01698759 > -20.4489 > 0.000102306 > 1 > ZINC01698759-111 $$$$ ZINC01699296 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 5.8167 0.9713 1.3087 C 0 0 0 0 0 0 6.0491 1.5817 2.5560 C 0 0 0 0 0 0 5.8991 0.8487 3.7531 C 0 0 0 0 0 0 5.5308 -0.5122 3.6840 C 0 0 0 0 0 0 5.2969 -1.1285 2.4399 C 0 0 0 0 0 0 5.4256 -0.3827 1.2496 C 0 0 0 0 0 0 5.0749 -1.0138 -0.0831 C 0 0 0 0 0 0 3.6691 -0.8604 -0.4444 N 0 0 0 0 0 0 3.0959 -1.3255 -1.5711 C 0 0 0 0 0 0 1.7931 -1.0757 -1.7060 N 0 0 0 0 0 0 1.4862 -0.3712 -0.5392 C 0 0 0 0 0 0 2.6116 -0.2406 0.2203 C 0 0 0 0 0 0 2.5954 0.4195 1.4384 N 0 0 0 0 0 0 3.4582 0.4983 1.9809 H 0 0 0 0 0 0 1.3888 0.9551 1.8782 C 0 0 0 0 0 0 0.2715 0.8688 1.2046 N 0 0 0 0 0 0 0.2127 0.2230 -0.0213 C 0 0 0 0 0 0 -1.2303 0.1335 -0.8504 S 0 0 0 0 0 0 6.1222 1.5111 5.0852 C 0 0 0 0 0 0 5.9699 0.8302 6.1233 O 0 0 0 0 0 0 5.9153 1.5585 0.4075 H 0 0 0 0 0 0 6.3361 2.6229 2.6136 H 0 0 0 0 0 0 5.4217 -1.0711 4.6035 H 0 0 0 0 0 0 4.9937 -2.1649 2.4133 H 0 0 0 0 0 0 5.3121 -2.0779 -0.0575 H 0 0 0 0 0 0 5.6854 -0.5696 -0.8700 H 0 0 0 0 0 0 3.6535 -1.8676 -2.3212 H 0 0 0 0 0 0 1.4415 1.4623 2.8439 H 0 0 0 0 0 0 6.4380 2.7212 5.1046 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC01699296 > 16.3746 > 0.000144822 > 1 > ZINC01699296-112 $$$$ ZINC01705954 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 0.1294 5.2409 0.0154 C 0 0 0 0 0 0 1.3872 5.8705 0.0740 C 0 0 0 0 0 0 2.5329 5.0574 0.1165 C 0 0 0 0 0 0 2.4712 3.6511 0.1008 C 0 0 0 0 0 0 1.2042 3.0136 -0.0190 C 0 0 0 0 0 0 0.0470 3.8315 -0.0313 C 0 0 0 0 0 0 1.0179 1.5285 -0.1686 C 0 0 0 0 0 0 1.8363 0.8755 -0.8500 O 0 0 0 0 0 0 3.8582 3.1578 0.2404 C 0 0 0 0 0 0 4.4036 1.8639 0.3908 C 0 0 0 0 0 0 5.8010 1.7126 0.5186 C 0 0 0 0 0 0 6.6523 2.8458 0.5126 C 0 0 0 0 0 0 6.1117 4.1415 0.3938 C 0 0 0 0 0 0 4.7180 4.2652 0.2694 C 0 0 0 0 0 0 3.9331 5.5031 0.1890 C 0 0 0 0 0 0 4.3581 6.6604 0.1956 O 0 0 0 0 0 0 7.9791 2.6853 0.6291 N 0 0 0 0 0 0 6.6062 -0.1339 0.7141 Br 0 0 0 0 0 0 -0.7750 5.8302 -0.0095 H 0 0 0 0 0 0 1.4744 6.9467 0.0956 H 0 0 0 0 0 0 -0.9186 3.3500 -0.1027 H 0 0 0 0 0 0 3.7798 0.9851 0.4184 H 0 0 0 0 0 0 6.7337 5.0241 0.4121 H 0 0 0 0 0 0 8.5872 3.3849 0.2345 H 0 0 0 0 0 0 8.3085 1.7317 0.5427 H 0 0 0 0 0 0 0.0019 1.0079 0.3429 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 15 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 24 1 0 0 0 17 25 1 0 0 0 M CHG 1 26 -1 M END > ZINC01705954 > 33.1835 > 0.00014436 > 1 > ZINC01705954-113 $$$$ ZINC01710717 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -1.1069 2.3308 -3.3904 C 0 0 0 0 0 0 -0.5181 1.4061 -2.5079 C 0 0 0 0 0 0 -1.0494 1.2878 -1.2123 C 0 0 0 0 0 0 -2.1395 2.0615 -0.7700 C 0 0 0 0 0 0 -2.7719 2.9596 -1.6757 C 0 0 0 0 0 0 -2.2200 3.0927 -2.9736 C 0 0 0 0 0 0 -4.0034 3.7606 -1.3519 C 0 0 0 0 0 0 -4.9089 3.2434 -0.6640 O 0 0 0 0 0 0 -2.3390 1.7402 0.6564 C 0 0 0 0 0 0 -3.1995 2.2700 1.6425 C 0 0 0 0 0 0 -3.1307 1.7728 2.9610 C 0 0 0 0 0 0 -2.1954 0.7649 3.3021 C 0 0 0 0 0 0 -1.3183 0.2513 2.3265 C 0 0 0 0 0 0 -1.4090 0.7547 1.0181 C 0 0 0 0 0 0 -0.5285 0.3577 -0.1406 C 0 0 2 0 0 0 -0.7208 -0.6793 -0.4186 H 0 0 0 0 0 0 0.8407 0.5570 0.1286 O 0 0 0 0 0 0 -2.1300 0.3126 4.5639 N 0 0 0 0 0 0 -4.3430 2.5295 4.3944 Br 0 0 0 0 0 0 -0.7197 2.4532 -4.3907 H 0 0 0 0 0 0 0.3280 0.8076 -2.8105 H 0 0 0 0 0 0 -2.6854 3.7879 -3.6585 H 0 0 0 0 0 0 -3.9000 3.0580 1.4197 H 0 0 0 0 0 0 -0.5847 -0.5049 2.5618 H 0 0 0 0 0 0 0.9363 1.4853 0.2826 H 0 0 0 0 0 0 -2.6674 0.8319 5.2467 H 0 0 0 0 0 0 -1.2687 -0.0878 4.8993 H 0 0 0 0 0 0 -4.1070 4.9053 -1.8465 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 15 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC01710717 > 15_S_17_3_14_16 > 22.6306 > 0.00012142 > 1 > 15_S_17_3_14_16 > 15_S_17_3_14_16 > ZINC01710717-114 $$$$ ZINC01717212 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.5848 -0.1239 -3.4383 C 0 0 0 0 0 0 1.3158 0.7878 -4.2190 C 0 0 0 0 0 0 1.1550 2.1720 -4.0199 C 0 0 0 0 0 0 0.2644 2.6708 -3.0371 C 0 0 0 0 0 0 -0.4523 1.7397 -2.2379 C 0 0 0 0 0 0 -0.2980 0.3527 -2.4539 C 0 0 0 0 0 0 -1.3888 2.2419 -1.1345 C 0 0 2 0 0 0 -2.2823 1.6280 -1.1540 H 0 0 0 0 0 0 -1.7654 3.7082 -1.3211 C 0 0 0 0 0 0 -1.0313 4.4757 -2.1484 C 0 0 0 0 0 0 0.0660 4.0110 -2.8725 N 0 0 0 0 0 0 1.0301 5.0095 -3.3380 C 0 0 0 0 0 0 2.4388 4.8863 -2.7694 C 0 0 0 0 0 0 2.6489 4.4035 -1.4586 C 0 0 0 0 0 0 3.9536 4.2942 -0.9405 C 0 0 0 0 0 0 5.0567 4.6754 -1.7266 C 0 0 0 0 0 0 4.8534 5.1653 -3.0309 C 0 0 0 0 0 0 3.5481 5.2722 -3.5515 C 0 0 0 0 0 0 6.3142 4.5759 -1.2331 F 0 0 0 0 0 0 -2.9686 4.2843 -0.7239 C 0 0 0 0 0 0 -3.5747 5.2666 -1.1474 O 0 0 0 0 0 0 -3.4394 3.6457 0.3373 N 0 0 0 0 0 0 -0.6584 2.0111 0.5504 S 0 0 0 0 0 0 0.1266 0.7716 0.4762 O 0 0 0 0 0 0 0.1225 3.2277 0.8104 O 0 0 0 0 0 0 0.7129 -1.1871 -3.5753 H 0 0 0 0 0 0 2.0038 0.4273 -4.9680 H 0 0 0 0 0 0 1.7247 2.8428 -4.6415 H 0 0 0 0 0 0 -0.8279 -0.3494 -1.8264 H 0 0 0 0 0 0 -1.2969 5.5064 -2.3394 H 0 0 0 0 0 0 1.0695 4.9746 -4.4266 H 0 0 0 0 0 0 0.6787 6.0118 -3.0907 H 0 0 0 0 0 0 1.8069 4.1039 -0.8467 H 0 0 0 0 0 0 4.0995 3.9140 0.0598 H 0 0 0 0 0 0 5.7035 5.4572 -3.6281 H 0 0 0 0 0 0 3.4006 5.6484 -4.5526 H 0 0 0 0 0 0 -2.8659 2.9118 0.7972 H 0 0 0 0 0 0 -4.2425 4.0166 0.8054 H 0 0 0 0 0 0 -1.8629 1.8954 1.3903 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 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 23 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 12 32 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 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 36 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 39 1 0 0 0 M CHG 1 39 -1 M END > ZINC01717212 > 7_R_23_9_5_8 > -58.045 > 9.13886e-05 > 1 > 7_R_23_9_5_8 > 7_R_23_9_5_8 > ZINC01717212-115 $$$$ ZINC01718172 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.0227 1.3831 -0.1460 C 0 0 0 0 0 0 0.0440 -0.0250 -0.0873 C 0 0 0 0 0 0 1.2626 -0.7128 0.0855 C 0 0 0 0 0 0 2.4570 0.0304 0.2406 C 0 0 0 0 0 0 2.4311 1.4377 0.1816 C 0 0 0 0 0 0 1.2162 2.1267 -0.0213 C 0 0 0 0 0 0 1.1953 3.6297 -0.1035 C 0 0 0 0 0 0 0.0995 4.2058 -0.2859 O 0 0 0 0 0 0 1.2551 -2.1087 0.1136 N 0 0 0 0 0 0 1.9392 -2.7078 -0.7703 C 0 0 0 0 0 0 2.0164 -4.1738 -0.8362 C 0 0 0 0 0 0 2.7494 -4.7855 -1.7891 C 0 0 0 0 0 0 2.8047 -6.2415 -1.8271 C 0 0 0 0 0 0 3.4450 -6.8829 -2.6556 O 0 0 0 0 0 0 2.0887 -6.8675 -0.8675 N 0 0 0 0 0 0 2.1178 -7.8742 -0.8821 H 0 0 0 0 0 0 1.3339 -6.3034 0.1154 C 0 0 0 0 0 0 0.5042 -7.1985 1.2315 S 0 0 0 0 0 0 1.3246 -4.9488 0.0960 N 0 0 0 0 0 0 0.7875 -4.4449 0.7938 H 0 0 0 0 0 0 -0.9088 1.9115 -0.2913 H 0 0 0 0 0 0 -0.8815 -0.5713 -0.1885 H 0 0 0 0 0 0 3.4013 -0.4657 0.4037 H 0 0 0 0 0 0 3.3425 2.0083 0.2899 H 0 0 0 0 0 0 2.5088 -2.1716 -1.5366 H 0 0 0 0 0 0 3.2978 -4.2188 -2.5278 H 0 0 0 0 0 0 2.2768 4.2504 0.0051 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 M CHG 1 27 -1 M END > ZINC01718172 > -32.4699 > 7.83824e-05 > 1 > ZINC01718172-116 $$$$ ZINC01725284 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.6976 1.2041 -0.2338 C 0 0 0 0 0 0 2.6331 -0.2017 -0.2931 C 0 0 0 0 0 0 1.3956 -0.8591 -0.1820 C 0 0 0 0 0 0 0.2208 -0.1059 -0.0106 C 0 0 0 0 0 0 0.2867 1.2998 0.0484 C 0 0 0 0 0 0 1.5221 1.9775 -0.0636 C 0 0 0 0 0 0 1.4959 3.4553 0.0169 C 0 0 0 0 0 0 2.5164 4.3410 0.0255 C 0 0 0 0 0 0 4.0052 4.1177 -0.0335 C 0 0 0 0 0 0 4.6079 5.4477 0.0466 N 0 0 0 0 0 0 3.7027 6.4398 0.1246 C 0 0 0 0 0 0 3.9187 7.6520 0.2149 O 0 0 0 0 0 0 2.3185 5.7826 0.1054 C 0 0 0 0 0 0 1.2393 6.3825 0.1526 O 0 0 0 0 0 0 6.0662 5.6322 0.1342 C 0 0 0 0 0 0 6.9129 4.7066 -0.7790 C 0 0 0 0 0 0 6.9682 3.2574 -0.2935 C 0 0 0 0 0 0 7.2973 3.0659 0.8957 O 0 0 0 0 0 0 1.3126 -2.5810 -0.2551 Cl 0 0 0 0 0 0 3.6774 1.6451 -0.3286 H 0 0 0 0 0 0 3.5430 -0.7697 -0.4246 H 0 0 0 0 0 0 -0.7307 -0.6082 0.0763 H 0 0 0 0 0 0 -0.6276 1.8588 0.1828 H 0 0 0 0 0 0 0.5026 3.8799 0.0691 H 0 0 0 0 0 0 4.3438 3.4940 0.7958 H 0 0 0 0 0 0 4.2679 3.6505 -0.9832 H 0 0 0 0 0 0 6.3181 6.6658 -0.1056 H 0 0 0 0 0 0 6.3633 5.4906 1.1745 H 0 0 0 0 0 0 6.5470 4.7362 -1.8051 H 0 0 0 0 0 0 7.9414 5.0639 -0.8051 H 0 0 0 0 0 0 6.6037 2.3773 -1.1017 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC01725284 > 13.255 > 7.20671e-05 > 1 > ZINC01725284-117 $$$$ ZINC01727097 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.7786 0.0624 7.0310 C 0 0 0 0 0 0 0.3813 0.1931 7.1442 C 0 0 0 0 0 0 -0.3931 0.4879 6.0047 C 0 0 0 0 0 0 0.2220 0.6647 4.7459 C 0 0 0 0 0 0 1.6252 0.5148 4.6376 C 0 0 0 0 0 0 2.3997 0.2195 5.7772 C 0 0 0 0 0 0 -0.6221 0.9648 3.5403 C 0 0 0 0 0 0 -1.7734 0.5443 3.4471 O 0 0 0 0 0 0 -0.0548 1.7607 2.6277 N 0 0 0 0 0 0 -0.6885 2.2073 1.3907 C 0 0 0 0 0 0 -0.6449 1.1279 0.2984 C 0 0 0 0 0 0 -1.1486 1.6421 -1.0046 C 0 0 0 0 0 0 -0.3825 2.3383 -1.8432 N 0 0 0 0 0 0 -1.0791 2.7680 -2.9853 C 0 0 0 0 0 0 -2.3952 2.3777 -2.9739 C 0 0 0 0 0 0 -2.8151 1.4760 -1.5453 S 0 0 0 0 0 0 -0.4874 3.5710 -4.1050 C 0 0 0 0 0 0 -1.2281 3.8837 -5.0671 O 0 0 0 0 0 0 2.3725 -0.1661 7.9039 H 0 0 0 0 0 0 -0.0992 0.0641 8.1031 H 0 0 0 0 0 0 -1.4669 0.5808 6.0928 H 0 0 0 0 0 0 2.1165 0.6123 3.6801 H 0 0 0 0 0 0 3.4706 0.1073 5.6873 H 0 0 0 0 0 0 0.8747 2.0980 2.8199 H 0 0 0 0 0 0 -0.1610 3.0963 1.0415 H 0 0 0 0 0 0 -1.7194 2.5135 1.5785 H 0 0 0 0 0 0 -1.2442 0.2641 0.5872 H 0 0 0 0 0 0 0.3756 0.7732 0.1509 H 0 0 0 0 0 0 -3.1051 2.6053 -3.7539 H 0 0 0 0 0 0 0.7148 3.9168 -4.0638 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC01727097 > 5.09697 > 0.000155785 > 1 > ZINC01727097-118 $$$$ ZINC01732531 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 6.0078 3.5288 0.2457 C 0 0 0 0 0 0 7.0629 4.4524 0.1011 C 0 0 0 0 0 0 8.2811 4.0490 -0.4777 C 0 0 0 0 0 0 8.4474 2.7191 -0.9070 C 0 0 0 0 0 0 7.3937 1.7945 -0.7625 C 0 0 0 0 0 0 6.1613 2.1934 -0.1987 C 0 0 0 0 0 0 5.0559 1.1871 -0.0385 C 0 0 0 0 0 0 5.3251 0.0120 0.1996 O 0 0 0 0 0 0 3.8239 1.6841 -0.2389 N 0 0 0 0 0 0 2.5535 1.0513 -0.1429 C 0 0 0 0 0 0 1.4282 1.8982 -0.0876 C 0 0 0 0 0 0 0.1351 1.3520 -0.0037 C 0 0 0 0 0 0 -0.0643 -0.0410 0.0167 C 0 0 0 0 0 0 1.0639 -0.9125 -0.0592 C 0 0 0 0 0 0 2.3605 -0.3531 -0.1340 C 0 0 0 0 0 0 0.9697 -2.2550 -0.0691 N 0 0 0 0 0 0 -1.8031 -0.5491 0.1673 S 0 0 0 0 0 0 -2.4053 -0.0712 -1.0873 O 0 0 0 0 0 0 -1.7613 -2.0147 0.3189 O 0 0 0 0 0 0 9.5702 5.1815 -0.6529 Cl 0 0 0 0 0 0 5.0895 3.8523 0.7145 H 0 0 0 0 0 0 6.9424 5.4705 0.4412 H 0 0 0 0 0 0 9.3846 2.4066 -1.3436 H 0 0 0 0 0 0 7.5284 0.7713 -1.0861 H 0 0 0 0 0 0 3.8013 2.6672 -0.4474 H 0 0 0 0 0 0 1.5359 2.9722 -0.1002 H 0 0 0 0 0 0 -0.7396 1.9842 0.0528 H 0 0 0 0 0 0 3.2007 -1.0260 -0.2063 H 0 0 0 0 0 0 -0.0163 -2.5321 0.0567 H 0 0 0 0 0 0 1.5715 -2.7479 0.5686 H 0 0 0 0 0 0 -2.2578 0.1765 1.3647 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC01732531 > 79.534 > 9.55044e-05 > 1 > ZINC01732531-119 $$$$ ZINC01739168 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 5.3392 0.1681 -0.9189 C 0 0 0 0 0 0 3.9089 -0.8778 -0.5326 S 0 0 0 0 0 0 2.4937 0.1739 -0.3795 C 0 0 0 0 0 0 1.3110 -0.3552 0.1717 C 0 0 0 0 0 0 0.1666 0.4544 0.3106 C 0 0 0 0 0 0 0.2020 1.8082 -0.0981 C 0 0 0 0 0 0 1.3828 2.3280 -0.6652 C 0 0 0 0 0 0 2.5267 1.5190 -0.8029 C 0 0 0 0 0 0 -0.9090 2.6830 -0.0142 N 0 0 0 0 0 0 -1.9215 2.7004 0.8626 C 0 0 0 0 0 0 -2.0999 1.8095 1.6987 O 0 0 0 0 0 0 -2.9687 3.7891 0.7182 C 0 0 0 0 0 0 -4.2973 3.4296 1.0539 C 0 0 0 0 0 0 -5.3409 4.3686 1.0464 C 0 0 0 0 0 0 -5.0694 5.7002 0.7009 C 0 0 0 0 0 0 -3.7627 6.0988 0.3518 C 0 0 0 0 0 0 -2.6997 5.1547 0.3592 C 0 0 0 0 0 0 -1.3269 5.6561 0.0170 C 0 0 0 0 0 0 -0.7035 5.0927 -0.9097 O 0 0 0 0 0 0 -3.5566 7.5054 -0.0368 N 0 3 0 0 0 0 -3.8441 8.3639 0.7949 O 0 0 0 0 0 0 -3.2984 7.7460 -1.2132 O 0 5 0 0 0 0 6.2478 -0.4333 -0.9343 H 0 0 0 0 0 0 5.2219 0.6342 -1.8972 H 0 0 0 0 0 0 5.4556 0.9485 -0.1665 H 0 0 0 0 0 0 1.2790 -1.3858 0.4908 H 0 0 0 0 0 0 -0.7310 0.0237 0.7279 H 0 0 0 0 0 0 1.4103 3.3610 -0.9892 H 0 0 0 0 0 0 3.4127 1.9520 -1.2373 H 0 0 0 0 0 0 -0.8174 3.5790 -0.5292 H 0 0 0 0 0 0 -4.5170 2.4109 1.3422 H 0 0 0 0 0 0 -6.3430 4.0686 1.3139 H 0 0 0 0 0 0 -5.8630 6.4323 0.6932 H 0 0 0 0 0 0 -0.8624 6.6072 0.6732 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 3 20 1 22 -1 34 -1 M END > ZINC01739168 > -28.5143 > 8.22636e-05 > 1 > ZINC01739168-120 $$$$ ZINC01744438 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.2645 3.5341 -7.2998 C 0 0 0 0 0 0 4.3621 2.6562 -6.0978 C 0 0 0 0 0 0 3.9030 1.3844 -5.8531 C 0 0 0 0 0 0 4.2919 1.0399 -4.5149 C 0 0 0 0 0 0 4.1753 -0.0548 -3.6230 C 0 0 0 0 0 0 4.6928 0.0039 -2.3102 C 0 0 0 0 0 0 5.3683 1.1640 -1.8686 C 0 0 0 0 0 0 5.5136 2.2654 -2.7334 C 0 0 0 0 0 0 4.9750 2.1840 -4.0285 C 0 0 0 0 0 0 5.0175 3.1645 -5.0022 O 0 0 0 0 0 0 4.5289 -1.0462 -1.4905 N 0 0 0 0 0 0 3.9138 -1.0202 0.1180 S 0 0 0 0 0 0 4.9509 -0.3877 0.9485 O 0 0 0 0 0 0 3.4571 -2.3935 0.3770 O 0 0 0 0 0 0 2.4934 0.0631 -0.0198 C 0 0 0 0 0 0 1.3194 -0.4126 -0.6349 C 0 0 0 0 0 0 0.2102 0.4454 -0.7772 C 0 0 0 0 0 0 0.2804 1.7714 -0.3025 C 0 0 0 0 0 0 1.4582 2.2433 0.3129 C 0 0 0 0 0 0 2.5699 1.3878 0.4536 C 0 0 0 0 0 0 3.1376 0.4703 -6.7368 C 0 0 0 0 0 0 2.7956 -0.6537 -6.3090 O 0 0 0 0 0 0 3.2194 3.7160 -7.5500 H 0 0 0 0 0 0 4.7554 4.4931 -7.1396 H 0 0 0 0 0 0 4.7248 3.0478 -8.1600 H 0 0 0 0 0 0 3.6506 -0.9224 -4.0000 H 0 0 0 0 0 0 5.7833 1.2083 -0.8713 H 0 0 0 0 0 0 6.0270 3.1594 -2.4215 H 0 0 0 0 0 0 4.2695 -1.8983 -1.9612 H 0 0 0 0 0 0 1.2859 -1.4263 -1.0072 H 0 0 0 0 0 0 -0.6870 0.0892 -1.2628 H 0 0 0 0 0 0 -0.5676 2.4304 -0.4225 H 0 0 0 0 0 0 1.5136 3.2628 0.6655 H 0 0 0 0 0 0 3.4837 1.7395 0.9094 H 0 0 0 0 0 0 2.8480 0.8535 -7.8902 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC01744438 > -24.5708 > 8.87277e-05 > 1 > ZINC01744438-121 $$$$ ZINC01746601 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 2.0395 5.2079 -1.6979 C 0 0 0 0 0 0 0.6962 5.5818 -2.3300 C 0 0 0 0 0 0 0.7299 5.9369 -3.5083 O 0 0 0 0 0 0 -0.4450 5.5440 -1.5827 N 0 0 0 0 0 0 -0.5017 4.9822 -0.2165 C 0 0 0 0 0 0 0.0890 3.5892 -0.0237 C 0 0 0 0 0 0 0.9209 3.3175 1.0833 C 0 0 0 0 0 0 1.4622 2.0294 1.2596 C 0 0 0 0 0 0 1.1688 1.0065 0.3373 C 0 0 0 0 0 0 0.3278 1.2694 -0.7614 C 0 0 0 0 0 0 -0.2132 2.5575 -0.9390 C 0 0 0 0 0 0 0.0416 0.2981 -1.6370 N 0 0 0 0 0 0 -1.6805 6.0619 -2.0840 C 0 0 0 0 0 0 -2.4192 6.9811 -1.3024 C 0 0 0 0 0 0 -3.6705 7.4521 -1.7454 C 0 0 0 0 0 0 -4.2109 7.0140 -2.9729 C 0 0 0 0 0 0 -3.4699 6.1051 -3.7586 C 0 0 0 0 0 0 -2.2169 5.6302 -3.3207 C 0 0 0 0 0 0 -5.5587 7.5045 -3.4313 C 0 0 0 0 0 0 -6.0148 7.0838 -4.5181 O 0 0 0 0 0 0 2.1754 4.1269 -1.7005 H 0 0 0 0 0 0 2.8543 5.6434 -2.2761 H 0 0 0 0 0 0 2.1255 5.5812 -0.6785 H 0 0 0 0 0 0 -1.5378 4.9125 0.1190 H 0 0 0 0 0 0 -0.0196 5.6881 0.4604 H 0 0 0 0 0 0 1.1500 4.0942 1.7987 H 0 0 0 0 0 0 2.1029 1.8239 2.1041 H 0 0 0 0 0 0 1.5923 0.0238 0.4827 H 0 0 0 0 0 0 -0.8628 2.7646 -1.7786 H 0 0 0 0 0 0 0.2424 -0.6651 -1.4155 H 0 0 0 0 0 0 -0.6859 0.4454 -2.3230 H 0 0 0 0 0 0 -2.0392 7.3342 -0.3562 H 0 0 0 0 0 0 -4.2371 8.1515 -1.1470 H 0 0 0 0 0 0 -3.8823 5.7733 -4.7010 H 0 0 0 0 0 0 -1.6793 4.9278 -3.9402 H 0 0 0 0 0 0 -6.1821 8.3105 -2.7038 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 25 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 29 1 0 0 0 12 30 1 0 0 0 12 31 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC01746601 > 18.3904 > 0.000208578 > 1 > ZINC01746601-122 $$$$ ZINC01748984 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -8.3077 5.1090 -1.0056 C 0 0 0 0 0 0 -7.2108 5.2038 0.0834 C 0 0 1 0 0 0 -6.9128 6.2521 0.0895 H 0 0 0 0 0 0 -7.7341 5.0114 1.5154 C 0 0 0 0 0 0 -6.9365 4.5203 2.3470 O 0 0 0 0 0 0 -6.0292 4.3228 -0.1560 N 0 0 0 0 0 0 -4.8037 4.8875 -0.2994 C 0 0 0 0 0 0 -4.6586 6.0753 -0.5849 O 0 0 0 0 0 0 -3.7138 3.9095 -0.1817 C 0 0 0 0 0 0 -2.3701 4.1279 -0.0659 C 0 0 0 0 0 0 -1.2818 3.1253 0.0096 C 0 0 0 0 0 0 -1.2597 1.7124 -0.0038 C 0 0 0 0 0 0 -0.0149 1.0479 0.0840 C 0 0 0 0 0 0 1.1915 1.7800 0.1836 C 0 0 0 0 0 0 1.1678 3.1903 0.1978 C 0 0 0 0 0 0 -0.0851 3.8190 0.1087 C 0 0 0 0 0 0 -0.3626 5.1774 0.1106 N 0 0 0 0 0 0 -1.6740 5.4279 0.0389 C 0 0 0 0 0 0 -2.0973 6.5741 0.1056 O 0 0 0 0 0 0 -4.4777 2.3364 -0.2293 S 0 0 0 0 0 0 -6.0853 2.9600 -0.1865 C 0 0 0 0 0 0 -7.3620 1.8773 -0.2697 S 0 0 0 0 0 0 -8.9262 4.2193 -0.9041 H 0 0 0 0 0 0 -8.9887 5.9555 -0.9128 H 0 0 0 0 0 0 -7.8833 5.1340 -2.0079 H 0 0 0 0 0 0 -2.1556 1.1195 -0.0749 H 0 0 0 0 0 0 0.0126 -0.0323 0.0775 H 0 0 0 0 0 0 2.1342 1.2568 0.2523 H 0 0 0 0 0 0 2.0810 3.7615 0.2771 H 0 0 0 0 0 0 0.3326 5.8972 0.2137 H 0 0 0 0 0 0 -8.9075 5.3646 1.7530 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 6 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M CHG 1 31 -1 M END > ZINC01748984 > 2_S_6_4_1_3 > -13.1972 > 0.000109534 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC01748984-123 $$$$ ZINC01750375 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -2.4216 -0.1809 -0.3333 C 0 0 0 0 0 0 -3.6618 -0.8263 -0.4984 C 0 0 0 0 0 0 -4.8524 -0.2289 -0.0334 C 0 0 0 0 0 0 -4.7803 1.0272 0.6164 C 0 0 0 0 0 0 -3.5378 1.6718 0.7808 C 0 0 0 0 0 0 -2.3506 1.0822 0.2970 C 0 0 0 0 0 0 -1.0301 1.7725 0.4971 C 0 0 0 0 0 0 -0.8417 2.5225 1.4557 O 0 0 0 0 0 0 -0.1276 1.5505 -0.4545 N 0 0 0 0 0 0 1.3107 1.6647 -0.3291 C 0 0 0 0 0 0 1.8642 0.3417 -0.8605 C 0 0 0 0 0 0 1.0671 -0.3862 -1.5059 O 0 0 0 0 0 0 -6.0558 -0.9588 -0.2352 N 0 0 0 0 0 0 -7.3355 -0.6001 -0.0378 C 0 0 0 0 0 0 -7.7135 0.4931 0.3737 O 0 0 0 0 0 0 -8.3909 -1.6502 -0.3655 C 0 0 0 0 0 0 -7.6458 -3.3664 -1.0666 Br 0 0 0 0 0 0 -1.5209 -0.6671 -0.6880 H 0 0 0 0 0 0 -3.6795 -1.7894 -0.9871 H 0 0 0 0 0 0 -5.6579 1.5181 1.0067 H 0 0 0 0 0 0 -3.4903 2.6274 1.2833 H 0 0 0 0 0 0 -0.3085 0.8067 -1.1266 H 0 0 0 0 0 0 1.6869 2.4916 -0.9291 H 0 0 0 0 0 0 1.6277 1.8070 0.7048 H 0 0 0 0 0 0 -5.9373 -1.8896 -0.6079 H 0 0 0 0 0 0 -8.9651 -1.8697 0.5340 H 0 0 0 0 0 0 -9.0748 -1.2457 -1.1110 H 0 0 0 0 0 0 3.0594 0.0819 -0.6209 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 13 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC01750375 > -50.1526 > 0.000130545 > 1 > ZINC01750375-124 $$$$ ZINC01770578 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -2.6712 3.6504 0.0481 C 0 0 0 0 0 0 -1.5331 2.8401 0.2222 C 0 0 0 0 0 0 -1.6427 1.4332 0.1954 C 0 0 0 0 0 0 -2.9171 0.8468 0.0036 C 0 0 0 0 0 0 -4.0534 1.6640 -0.1698 C 0 0 0 0 0 0 -3.9417 3.0713 -0.1504 C 0 0 0 0 0 0 -5.1551 3.9434 -0.3345 C 0 0 0 0 0 0 -5.0072 5.1863 -0.3080 O 0 0 0 0 0 0 -0.4437 0.6958 0.3937 N 0 0 0 0 0 0 -0.1954 -0.6126 0.2186 C 0 0 0 0 0 0 -0.9854 -1.4358 -0.2341 O 0 0 0 0 0 0 1.1920 -0.9066 0.5242 C 0 0 0 0 0 0 1.6044 -1.8930 1.3527 C 0 0 0 0 0 0 0.7808 -2.7662 2.2091 C 0 0 0 0 0 0 -0.4248 -2.6995 2.4165 O 0 0 0 0 0 0 1.5268 -3.6753 2.8407 N 0 0 0 0 0 0 2.8295 -3.6059 2.6485 C 0 0 0 0 0 0 3.6364 -4.3649 3.1772 O 0 0 0 0 0 0 3.3041 -2.3232 1.5855 S 0 0 0 0 0 0 -2.5863 4.7277 0.0651 H 0 0 0 0 0 0 -0.5788 3.3206 0.3719 H 0 0 0 0 0 0 -3.0563 -0.2231 -0.0072 H 0 0 0 0 0 0 -5.0277 1.2199 -0.3172 H 0 0 0 0 0 0 0.3348 1.2467 0.7098 H 0 0 0 0 0 0 1.9439 -0.3561 -0.0199 H 0 0 0 0 0 0 1.1108 -4.3519 3.4553 H 0 0 0 0 0 0 -6.2681 3.3983 -0.5068 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 1 27 -1 M END > ZINC01770578 > -31.5167 > 0.000144111 > 1 > ZINC01770578-125 $$$$ ZINC01792974 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 0.2900 0.9729 0.0871 C 0 0 0 0 0 0 -1.0268 1.4929 0.1417 C 0 0 0 0 0 0 -1.2482 2.8881 0.1096 C 0 0 0 0 0 0 -0.1258 3.7271 0.0219 C 0 0 0 0 0 0 1.1727 3.2250 -0.0329 C 0 0 0 0 0 0 1.4052 1.8378 -0.0008 C 0 0 0 0 0 0 2.0915 4.2021 -0.1127 N 0 0 0 0 0 0 3.0707 3.9693 -0.1351 H 0 0 0 0 0 0 1.6941 5.5295 -0.1275 C 0 0 0 0 0 0 2.5695 6.4772 -0.1969 N 0 0 0 0 0 0 2.2250 7.8345 -0.1966 C 0 0 0 0 0 0 1.0532 8.3878 -0.1598 N 0 0 0 0 0 0 1.2387 9.7521 -0.0999 C 0 0 0 0 0 0 0.3780 10.6309 -0.0810 O 0 0 0 0 0 0 2.7205 10.0572 -0.0615 C 0 0 2 0 0 0 3.0034 10.6809 -0.9091 H 0 0 0 0 0 0 3.2551 8.7392 -0.2510 N 0 0 0 0 0 0 3.1642 10.7185 1.2720 C 0 0 0 0 0 0 4.6665 10.6455 1.5558 C 0 0 0 0 0 0 5.2343 9.5512 1.3237 O 0 0 0 0 0 0 -0.1337 5.4658 -0.0296 S 0 0 0 0 0 0 0.4450 -0.0959 0.1137 H 0 0 0 0 0 0 -1.8689 0.8197 0.2098 H 0 0 0 0 0 0 -2.2440 3.3034 0.1519 H 0 0 0 0 0 0 2.4081 1.4394 -0.0412 H 0 0 0 0 0 0 4.1470 8.6265 0.2561 H 0 0 0 0 0 0 2.8562 11.7641 1.2842 H 0 0 0 0 0 0 2.6662 10.2435 2.1175 H 0 0 0 0 0 0 5.2156 11.6743 1.9984 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC01792974 > 15_R_17_13_18_16 > -25.1511 > 0.00015897 > 1 > 15_R_17_13_18_16 > 15_R_17_13_18_16 > ZINC01792974-126 $$$$ ZINC01816628 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.1798 -2.1553 -0.2453 C 0 0 0 0 0 0 1.1542 -0.6460 -0.1133 C 0 0 0 0 0 0 0.0273 0.0490 0.1713 C 0 0 0 0 0 0 0.0275 1.5316 0.2731 C 0 0 0 0 0 0 -1.0833 2.1341 0.4793 N 0 0 0 0 0 0 -1.1978 3.5231 0.4239 C 0 0 0 0 0 0 -1.4360 4.2534 1.6004 C 0 0 0 0 0 0 -1.5562 5.6525 1.5405 C 0 0 0 0 0 0 -1.4528 6.3443 0.3150 C 0 0 0 0 0 0 -1.2389 5.6146 -0.8925 C 0 0 0 0 0 0 -1.1237 4.2062 -0.8085 C 0 0 0 0 0 0 -1.1193 6.2462 -2.2619 C 0 0 0 0 0 0 -1.4401 7.4386 -2.4506 O 0 0 0 0 0 0 -1.5812 8.0703 0.4172 Cl 0 0 0 0 0 0 1.3729 2.0747 0.1144 N 0 0 0 0 0 0 2.4772 1.3805 -0.1687 C 0 0 0 0 0 0 2.3724 -0.0000 -0.3055 N 0 0 0 0 0 0 3.2173 -0.5039 -0.5280 H 0 0 0 0 0 0 3.5811 2.1034 -0.2535 N 0 0 0 0 0 0 3.0465 3.3396 0.0017 C 0 0 0 0 0 0 1.7454 3.3682 0.2861 N 0 0 0 0 0 0 0.5058 -2.4743 -1.0414 H 0 0 0 0 0 0 2.1773 -2.5296 -0.4780 H 0 0 0 0 0 0 0.8516 -2.6215 0.6844 H 0 0 0 0 0 0 -0.9279 -0.4346 0.3149 H 0 0 0 0 0 0 -1.5145 3.7463 2.5494 H 0 0 0 0 0 0 -1.7226 6.2124 2.4472 H 0 0 0 0 0 0 -0.9615 3.6471 -1.7187 H 0 0 0 0 0 0 3.6431 4.2404 0.0174 H 0 0 0 0 0 0 -0.7107 5.5309 -3.2071 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 17 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 2 0 0 0 17 18 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC01816628 > 28.3178 > 0.000142456 > 1 > ZINC01816628-127 $$$$ ZINC01825243 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 -1.2119 3.6825 0.3719 C 0 0 0 0 0 0 0.0025 4.3424 0.1052 C 0 0 0 0 0 0 1.1580 3.5954 -0.1933 C 0 0 0 0 0 0 1.1092 2.1880 -0.2269 C 0 0 0 0 0 0 -0.1115 1.5225 0.0489 C 0 0 0 0 0 0 -1.2709 2.2758 0.3449 C 0 0 0 0 0 0 -0.0897 -0.0047 0.0264 C 0 0 2 0 0 0 -0.1791 -0.2894 -1.0231 H 0 0 0 0 0 0 -1.2236 -0.6490 0.7632 C 0 0 0 0 0 0 -1.1723 -1.1106 2.0545 C 0 0 0 0 0 0 -2.3767 -1.6769 2.4898 N 0 0 0 0 0 0 -3.2873 -1.6774 1.5255 C 0 0 0 0 0 0 -2.7613 -0.9862 0.0049 S 0 0 0 0 0 0 -4.5519 -2.1558 1.6013 O 0 0 0 0 0 0 0.2261 -1.0592 3.0831 S 0 0 0 0 0 0 1.4937 -0.2237 2.0571 C 0 0 2 0 0 0 1.3521 0.8402 2.2447 H 0 0 0 0 0 0 1.2873 -0.4944 0.5279 C 0 0 2 0 0 0 1.3597 -1.5723 0.3803 H 0 0 0 0 0 0 2.3619 0.1465 -0.3809 C 0 0 0 0 0 0 3.1904 -0.5367 -0.9818 O 0 0 0 0 0 0 2.2621 1.4977 -0.5372 O 0 0 0 0 0 0 2.9386 -0.5283 2.4534 C 0 0 0 0 0 0 3.2920 -1.7263 2.4289 O 0 0 0 0 0 0 -2.0973 4.2546 0.6077 H 0 0 0 0 0 0 0.0524 5.4206 0.1353 H 0 0 0 0 0 0 2.0929 4.0990 -0.3919 H 0 0 0 0 0 0 -2.2084 1.7895 0.5658 H 0 0 0 0 0 0 -4.6337 -2.5290 2.4650 H 0 0 0 0 0 0 3.6643 0.4492 2.7348 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 2 0 0 0 23 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC01825243 > 7_R_9_5_18_8 > 16_R_15_23_18_17 > 18_S_16_20_7_19 > -25.2168 > 0.000138122 > 1 > 7_R_9_5_18_8 > 16_R_15_23_18_17 > 18_S_16_20_7_19 > 7_R_9_5_18_8 > 16_R_15_23_18_17 > 18_S_16_20_7_19 > ZINC01825243-128 $$$$ ZINC01843726 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -3.4624 -0.9468 -0.3680 C 0 0 0 0 0 0 -2.2678 -0.3020 0.0034 C 0 0 0 0 0 0 -2.2690 1.0780 0.3139 C 0 0 0 0 0 0 -3.4865 1.7977 0.2660 C 0 0 0 0 0 0 -4.6903 1.1546 -0.1149 C 0 0 0 0 0 0 -4.6660 -0.2200 -0.4273 C 0 0 0 0 0 0 -5.9503 1.8060 -0.1955 N 0 0 0 0 0 0 -6.3071 3.0883 -0.1008 C 0 0 0 0 0 0 -5.5612 4.0441 0.1071 O 0 0 0 0 0 0 -7.8105 3.2910 -0.2910 C 0 0 0 0 0 0 -8.7321 1.7431 -0.6505 S 0 5 0 0 0 0 -0.9991 1.7663 0.7301 C 0 0 0 0 0 0 -1.0045 2.6956 1.5383 O 0 0 0 0 0 0 0.1071 1.3289 0.1285 N 0 0 0 0 0 0 1.4743 1.5323 0.5691 C 0 0 0 0 0 0 2.1553 0.1648 0.5166 C 0 0 0 0 0 0 1.5654 -0.7388 -0.1264 O 0 0 0 0 0 0 -3.4545 -1.9998 -0.6046 H 0 0 0 0 0 0 -1.3499 -0.8737 0.0569 H 0 0 0 0 0 0 -3.4782 2.8465 0.5241 H 0 0 0 0 0 0 -5.5803 -0.7197 -0.7136 H 0 0 0 0 0 0 -6.7992 1.2706 -0.3977 H 0 0 0 0 0 0 -8.2119 3.7505 0.6122 H 0 0 0 0 0 0 -7.9615 3.9997 -1.1052 H 0 0 0 0 0 0 0.0613 0.4673 -0.4080 H 0 0 0 0 0 0 1.9891 2.2254 -0.0940 H 0 0 0 0 0 0 1.5238 1.9231 1.5861 H 0 0 0 0 0 0 3.2558 0.0480 1.0937 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 M CHG 2 11 -1 28 -1 M END > ZINC01843726 > -30.5774 > 0.000120012 > 1 > ZINC01843726-129 $$$$ ZINC01844421 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -2.5698 -6.6077 -1.1757 C 0 0 0 0 0 0 -1.3903 -7.1130 -0.5752 C 0 0 0 0 0 0 -0.3943 -6.2310 -0.0990 C 0 0 0 0 0 0 -0.6180 -4.8523 -0.2423 C 0 0 0 0 0 0 -1.7747 -4.3462 -0.8308 C 0 0 0 0 0 0 -2.7726 -5.2147 -1.3095 C 0 0 0 0 0 0 -1.7795 -3.0031 -0.8664 N 0 0 0 0 0 0 -2.5445 -2.5141 -1.2997 H 0 0 0 0 0 0 -0.7058 -2.2893 -0.3580 C 0 0 0 0 0 0 -0.7018 -0.9969 -0.4004 N 0 0 0 0 0 0 0.3547 -0.2010 0.0660 C 0 0 0 0 0 0 1.4446 -0.6342 0.6393 N 0 0 0 0 0 0 2.4464 0.2289 1.0775 C 0 0 0 0 0 0 3.5464 -0.1506 1.4784 O 0 0 0 0 0 0 2.1091 1.7212 1.1744 C 0 0 0 0 0 0 1.1208 2.1492 0.0841 C 0 0 2 0 0 0 0.6397 3.0827 0.3713 H 0 0 0 0 0 0 0.1073 1.1470 -0.1348 N 0 0 0 0 0 0 1.6984 2.3511 -1.3150 C 0 0 0 0 0 0 0.9346 1.9905 -2.2447 O 0 0 0 0 0 0 0.4495 -3.5728 0.2554 S 0 0 0 0 0 0 -3.3224 -7.2932 -1.5372 H 0 0 0 0 0 0 -1.2482 -8.1797 -0.4813 H 0 0 0 0 0 0 0.5126 -6.5962 0.3593 H 0 0 0 0 0 0 -3.6715 -4.8313 -1.7691 H 0 0 0 0 0 0 1.6790 1.9069 2.1576 H 0 0 0 0 0 0 3.0241 2.3124 1.1138 H 0 0 0 0 0 0 0.0835 1.3415 -1.1643 H 0 0 0 0 0 0 2.8292 2.8576 -1.4287 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC01844421 > 16_S_18_19_15_17 > -58.0073 > 0.000158995 > 1 > 16_S_18_19_15_17 > 16_S_18_19_15_17 > ZINC01844421-130 $$$$ ZINC01848223 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 -3.6910 3.3422 0.7409 C 0 0 0 0 0 0 -4.8320 3.9220 0.1524 C 0 0 0 0 0 0 -5.7512 3.1155 -0.5444 C 0 0 0 0 0 0 -5.5306 1.7296 -0.6535 C 0 0 0 0 0 0 -4.3904 1.1485 -0.0648 C 0 0 0 0 0 0 -3.4655 1.9528 0.6313 C 0 0 0 0 0 0 -2.3874 1.3837 1.1925 N 0 0 0 0 0 0 -1.1313 1.9048 0.8805 N 0 0 0 0 0 0 -0.1898 1.1190 0.3449 C 0 0 0 0 0 0 -0.4026 -0.0766 0.1227 O 0 0 0 0 0 0 1.0262 1.8562 0.0885 C 0 0 0 0 0 0 2.0957 1.2773 -0.4834 C 0 0 0 0 0 0 3.4069 2.0272 -0.7757 C 0 0 0 0 0 0 3.3140 3.2721 -0.8578 O 0 0 0 0 0 0 -7.3905 3.9453 -1.3818 Br 0 0 0 0 0 0 -2.9941 3.9670 1.2794 H 0 0 0 0 0 0 -5.0033 4.9846 0.2351 H 0 0 0 0 0 0 -6.2356 1.1140 -1.1915 H 0 0 0 0 0 0 -4.2263 0.0849 -0.1610 H 0 0 0 0 0 0 -2.3519 0.3728 1.0900 H 0 0 0 0 0 0 -0.9672 2.8823 1.0675 H 0 0 0 0 0 0 1.1036 2.9017 0.3507 H 0 0 0 0 0 0 2.0658 0.2353 -0.7628 H 0 0 0 0 0 0 4.4312 1.3191 -0.8539 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 M CHG 1 24 -1 M END > ZINC01848223 > -36.6607 > 0.000125109 > 1 > ZINC01848223-131 $$$$ ZINC01851000 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.4731 1.1867 -0.0700 C 0 0 0 0 0 0 -3.6708 1.9284 -0.0545 C 0 0 0 0 0 0 -3.6442 3.3349 0.0505 C 0 0 0 0 0 0 -2.3931 3.9893 0.1458 C 0 0 0 0 0 0 -1.1968 3.2435 0.1303 C 0 0 0 0 0 0 -1.2245 1.8368 0.0218 C 0 0 0 0 0 0 0.0547 1.0431 0.0061 C 0 0 0 0 0 0 1.1423 1.6563 0.0905 O 0 0 0 0 0 0 -4.8287 3.9857 0.0633 N 0 0 0 0 0 0 -5.0730 5.3588 0.0986 C 0 0 0 0 0 0 -6.2655 5.9981 0.2342 C 0 0 0 0 0 0 -6.3695 7.4861 0.2468 C 0 0 0 0 0 0 -7.4476 8.1282 0.3731 N 0 0 0 0 0 0 -8.6316 7.3191 0.5128 C 0 0 0 0 0 0 -8.7163 6.0450 0.5209 N 0 0 0 0 0 0 -7.5527 5.2762 0.3821 C 0 0 0 0 0 0 -7.6359 4.0466 0.3847 O 0 0 0 0 0 0 -10.1570 8.1924 0.6949 S 0 0 0 0 0 0 -5.1805 8.1558 0.1084 O 0 0 0 0 0 0 -2.4960 0.1094 -0.1522 H 0 0 0 0 0 0 -4.6079 1.3985 -0.1270 H 0 0 0 0 0 0 -2.3141 5.0595 0.2390 H 0 0 0 0 0 0 -0.2409 3.7420 0.2038 H 0 0 0 0 0 0 -5.6385 3.3800 0.0898 H 0 0 0 0 0 0 -4.1753 5.9447 -0.0166 H 0 0 0 0 0 0 -10.9181 7.0998 0.7852 H 0 0 0 0 0 0 -5.4323 9.0642 0.1431 H 0 0 0 0 0 0 -0.0146 -0.2028 -0.0905 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 26 1 0 0 0 19 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC01851000 > 2.10923 > 9.55089e-05 > 1 > ZINC01851000-132 $$$$ ZINC01853459 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 2.2407 1.1949 0.8028 C 0 0 0 0 0 0 2.1000 -0.2064 0.7663 C 0 0 0 0 0 0 1.0168 -0.7893 0.0834 C 0 0 0 0 0 0 0.0738 0.0311 -0.5622 C 0 0 0 0 0 0 0.2148 1.4322 -0.5234 C 0 0 0 0 0 0 1.2954 2.0290 0.1612 C 0 0 0 0 0 0 1.4097 3.4985 0.1449 C 0 0 0 0 0 0 2.5287 4.2485 0.2221 C 0 0 0 0 0 0 2.5512 5.6900 0.2670 C 0 0 0 0 0 0 1.5913 6.4600 0.3598 O 0 0 0 0 0 0 3.8578 5.9922 0.2645 N 0 0 0 0 0 0 4.6379 4.8987 0.2996 C 0 0 0 0 0 0 5.8616 4.8356 0.4055 O 0 0 0 0 0 0 3.8381 3.8355 0.2601 N 0 0 0 0 0 0 4.3786 7.3587 0.2906 C 0 0 0 0 0 0 4.6331 7.8442 -1.1350 C 0 0 0 0 0 0 4.3002 7.0933 -2.0813 O 0 0 0 0 0 0 0.8436 -2.5050 0.0405 Cl 0 0 0 0 0 0 3.0686 1.6176 1.3511 H 0 0 0 0 0 0 2.8222 -0.8354 1.2652 H 0 0 0 0 0 0 -0.7559 -0.4145 -1.0905 H 0 0 0 0 0 0 -0.5105 2.0515 -1.0319 H 0 0 0 0 0 0 0.4691 4.0332 0.1166 H 0 0 0 0 0 0 4.1402 2.8806 0.1980 H 0 0 0 0 0 0 3.6777 8.0418 0.7703 H 0 0 0 0 0 0 5.3129 7.4123 0.8495 H 0 0 0 0 0 0 5.1587 8.9696 -1.2491 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC01853459 > -45.2012 > 0.000151106 > 1 > ZINC01853459-133 $$$$ ZINC01854136 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.8776 2.7829 -1.6228 C 0 0 0 0 0 0 1.3506 3.2270 -0.2259 C 0 0 1 0 0 0 0.9466 4.2307 -0.0947 H 0 0 0 0 0 0 0.7716 2.3876 0.9153 C 0 0 0 0 0 0 1.1549 1.2020 1.0075 O 0 0 0 0 0 0 2.8087 3.3599 -0.0883 N 0 0 0 0 0 0 3.4031 4.1518 0.8970 C 0 0 0 0 0 0 2.8399 5.0211 1.8469 C 0 0 0 0 0 0 3.7262 5.6916 2.7218 C 0 0 0 0 0 0 5.1328 5.4941 2.6361 C 0 0 0 0 0 0 5.6577 4.5804 1.6837 C 0 0 0 0 0 0 4.7582 3.9287 0.8250 C 0 0 0 0 0 0 5.0124 3.0167 -0.1503 O 0 0 0 0 0 0 3.8237 2.6257 -0.7147 C 0 0 0 0 0 0 3.7494 1.8229 -1.6452 O 0 0 0 0 0 0 6.0264 6.2137 3.5862 C 0 0 0 0 0 0 5.6845 6.4519 4.7450 O 0 0 0 0 0 0 7.3525 6.6430 3.1268 C 0 0 0 0 0 0 8.5116 6.7402 3.8538 C 0 0 0 0 0 0 9.6112 7.2330 3.0888 C 0 0 0 0 0 0 9.2696 7.5254 1.7934 C 0 0 0 0 0 0 7.5812 7.2124 1.4876 S 0 0 0 0 0 0 1.2968 3.4098 -2.4082 H 0 0 0 0 0 0 1.1548 1.7466 -1.8189 H 0 0 0 0 0 0 -0.2089 2.8379 -1.6870 H 0 0 0 0 0 0 1.7680 5.1486 1.9199 H 0 0 0 0 0 0 3.3181 6.3559 3.4707 H 0 0 0 0 0 0 6.7159 4.3766 1.6145 H 0 0 0 0 0 0 8.5989 6.4724 4.8974 H 0 0 0 0 0 0 10.5973 7.3576 3.5132 H 0 0 0 0 0 0 9.8964 7.9121 1.0023 H 0 0 0 0 0 0 -0.0159 2.9673 1.6940 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC01854136 > 2_S_6_4_1_3 > 18.315 > 9.20022e-05 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC01854136-134 $$$$ ZINC01854140 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 0.9234 4.1608 -2.4208 C 0 0 0 0 0 0 1.5506 4.0098 -1.0223 C 0 0 1 0 0 0 0.8672 4.5220 -0.3453 H 0 0 0 0 0 0 1.6237 2.5605 -0.5338 C 0 0 0 0 0 0 2.4560 1.8098 -1.0863 O 0 0 0 0 0 0 2.8519 4.6755 -0.8599 N 0 0 0 0 0 0 3.3757 5.0009 0.3933 C 0 0 0 0 0 0 2.8063 4.9340 1.6763 C 0 0 0 0 0 0 3.6180 5.3155 2.7694 C 0 0 0 0 0 0 4.9647 5.7326 2.5744 C 0 0 0 0 0 0 5.4988 5.7932 1.2588 C 0 0 0 0 0 0 4.6710 5.4146 0.1900 C 0 0 0 0 0 0 4.9603 5.3513 -1.1365 O 0 0 0 0 0 0 3.8652 4.8674 -1.8078 C 0 0 0 0 0 0 3.8336 4.7150 -3.0291 O 0 0 0 0 0 0 5.7946 6.0909 3.7594 C 0 0 0 0 0 0 5.2887 6.4905 4.8088 O 0 0 0 0 0 0 7.2652 5.8972 3.6298 C 0 0 0 0 0 0 7.7552 4.6167 3.2793 C 0 0 0 0 0 0 9.1386 4.3875 3.1537 C 0 0 0 0 0 0 10.0463 5.4375 3.3822 C 0 0 0 0 0 0 9.5680 6.7143 3.7329 C 0 0 0 0 0 0 8.1841 6.9527 3.8580 C 0 0 0 0 0 0 7.6699 8.5560 4.2575 Cl 0 0 0 0 0 0 -0.0909 3.7619 -2.4230 H 0 0 0 0 0 0 0.8793 5.2033 -2.7319 H 0 0 0 0 0 0 1.4873 3.5984 -3.1657 H 0 0 0 0 0 0 1.7959 4.5752 1.8206 H 0 0 0 0 0 0 3.2062 5.2609 3.7676 H 0 0 0 0 0 0 6.5139 6.1062 1.0648 H 0 0 0 0 0 0 7.0650 3.8020 3.1034 H 0 0 0 0 0 0 9.5002 3.4055 2.8818 H 0 0 0 0 0 0 11.1084 5.2649 3.2858 H 0 0 0 0 0 0 10.2656 7.5213 3.9027 H 0 0 0 0 0 0 0.8772 2.2511 0.4198 O 0 5 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 23 24 1 0 0 0 M CHG 1 35 -1 M END > ZINC01854140 > 2_S_6_4_1_3 > 21.1936 > 7.47797e-05 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC01854140-135 $$$$ ZINC01854150 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.5944 -0.0043 0.6103 C 0 0 0 0 0 0 2.3828 1.5063 0.3961 C 0 0 1 0 0 0 2.6848 1.9717 1.3342 H 0 0 0 0 0 0 3.2858 2.1088 -0.6838 C 0 0 0 0 0 0 4.1143 2.9666 -0.3082 O 0 0 0 0 0 0 0.9828 1.9050 0.1838 N 0 0 0 0 0 0 0.5421 3.2174 0.3677 C 0 0 0 0 0 0 1.2039 4.3470 0.8780 C 0 0 0 0 0 0 0.4845 5.5630 0.9117 C 0 0 0 0 0 0 -0.8539 5.6368 0.4292 C 0 0 0 0 0 0 -1.4908 4.4692 -0.0640 C 0 0 0 0 0 0 -0.7546 3.2733 -0.0873 C 0 0 0 0 0 0 -1.1203 2.0483 -0.5496 O 0 0 0 0 0 0 -0.0559 1.1898 -0.4257 C 0 0 0 0 0 0 -0.1009 0.0045 -0.7553 O 0 0 0 0 0 0 -1.6146 6.9167 0.4452 C 0 0 0 0 0 0 -2.8179 6.9322 0.7117 O 0 0 0 0 0 0 -0.8830 8.1797 0.1253 C 0 0 0 0 0 0 -1.3204 9.3954 0.6997 C 0 0 0 0 0 0 -0.6586 10.6049 0.4088 C 0 0 0 0 0 0 0.4434 10.6116 -0.4671 C 0 0 0 0 0 0 0.8784 9.4100 -1.0571 C 0 0 0 0 0 0 0.2156 8.2011 -0.7679 C 0 0 0 0 0 0 3.6285 -0.2035 0.8909 H 0 0 0 0 0 0 1.9480 -0.3943 1.3950 H 0 0 0 0 0 0 2.4020 -0.5605 -0.3078 H 0 0 0 0 0 0 2.2341 4.2902 1.2038 H 0 0 0 0 0 0 0.9788 6.4436 1.2968 H 0 0 0 0 0 0 -2.5062 4.4954 -0.4319 H 0 0 0 0 0 0 -2.1685 9.3998 1.3705 H 0 0 0 0 0 0 -0.9977 11.5273 0.8576 H 0 0 0 0 0 0 0.9532 11.5375 -0.6903 H 0 0 0 0 0 0 1.7210 9.4113 -1.7342 H 0 0 0 0 0 0 0.5600 7.2907 -1.2406 H 0 0 0 0 0 0 3.0966 1.7400 -1.8622 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC01854150 > 2_S_6_4_1_3 > 21.5234 > 8.80472e-05 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC01854150-136 $$$$ ZINC01854154 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -4.9423 2.3576 1.2298 C 0 0 0 0 0 0 -3.9469 2.5487 0.2248 C 0 0 0 0 0 0 -3.2578 3.7266 0.3671 C 0 0 0 0 0 0 -3.7974 4.6096 1.7790 S 0 0 0 0 0 0 -4.9875 3.3858 2.1357 C 0 0 0 0 0 0 -2.1544 4.2378 -0.4553 C 0 0 0 0 0 0 -1.4597 3.4502 -1.0993 O 0 0 0 0 0 0 -1.9166 5.7040 -0.5061 C 0 0 0 0 0 0 -0.5868 6.1959 -0.3973 C 0 0 0 0 0 0 -0.3188 7.5837 -0.4353 C 0 0 0 0 0 0 -1.4145 8.4473 -0.5962 C 0 0 0 0 0 0 -2.7049 7.9829 -0.7218 C 0 0 0 0 0 0 -2.9951 6.6093 -0.6878 C 0 0 0 0 0 0 -3.5557 9.0362 -0.8757 O 0 0 0 0 0 0 -2.8281 10.1987 -0.8443 C 0 0 0 0 0 0 -3.3038 11.3246 -0.9953 O 0 0 0 0 0 0 -1.4909 9.8373 -0.6636 N 0 0 0 0 0 0 -0.3673 10.7730 -0.5538 C 0 0 0 0 0 0 -0.0864 11.2415 0.8948 C 0 0 0 0 0 0 0.3967 10.1141 1.8062 C 0 0 0 0 0 0 1.4831 9.5723 1.5060 O 0 0 0 0 0 0 -5.5753 1.4821 1.2548 H 0 0 0 0 0 0 -3.7654 1.8298 -0.5614 H 0 0 0 0 0 0 -5.6311 3.5024 2.9962 H 0 0 0 0 0 0 0.2361 5.5087 -0.2590 H 0 0 0 0 0 0 0.6849 7.9683 -0.3132 H 0 0 0 0 0 0 -4.0131 6.2629 -0.7864 H 0 0 0 0 0 0 0.5295 10.3074 -0.9640 H 0 0 0 0 0 0 -0.5660 11.6435 -1.1788 H 0 0 0 0 0 0 0.6863 12.0090 0.8921 H 0 0 0 0 0 0 -0.9768 11.6959 1.3291 H 0 0 0 0 0 0 -0.3339 9.8047 2.7709 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC01854154 > 28.5625 > 6.45534e-05 > 1 > ZINC01854154-137 $$$$ ZINC01854156 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.3800 -8.8156 -2.3444 C 0 0 0 0 0 0 -2.4795 -9.7553 -2.8791 C 0 0 0 0 0 0 -1.4826 -9.3377 -3.7814 C 0 0 0 0 0 0 -1.3760 -7.9826 -4.1551 C 0 0 0 0 0 0 -2.2788 -7.0325 -3.6162 C 0 0 0 0 0 0 -3.2807 -7.4605 -2.7139 C 0 0 0 0 0 0 -2.2128 -5.5927 -3.9842 C 0 0 0 0 0 0 -2.4576 -5.2243 -5.1333 O 0 0 0 0 0 0 -1.9038 -4.6279 -2.8866 C 0 0 0 0 0 0 -2.1819 -3.2445 -3.0793 C 0 0 0 0 0 0 -1.9232 -2.2950 -2.0637 C 0 0 0 0 0 0 -1.3728 -2.7692 -0.8626 C 0 0 0 0 0 0 -1.0790 -4.0997 -0.6666 C 0 0 0 0 0 0 -1.3303 -5.0607 -1.6591 C 0 0 0 0 0 0 -0.5622 -4.2736 0.5821 O 0 0 0 0 0 0 -0.5187 -3.0574 1.2148 C 0 0 0 0 0 0 -0.1487 -2.8885 2.3771 O 0 0 0 0 0 0 -1.0171 -2.1126 0.3147 N 0 0 0 0 0 0 -1.1654 -0.6796 0.5882 C 0 0 0 0 0 0 0.0851 0.1566 0.2255 C 0 0 0 0 0 0 0.3514 0.2101 -1.2777 C 0 0 0 0 0 0 -0.5372 0.7274 -1.9895 O 0 0 0 0 0 0 -0.1146 -7.5361 -5.2511 Cl 0 0 0 0 0 0 -4.1470 -9.1329 -1.6519 H 0 0 0 0 0 0 -2.5517 -10.7959 -2.5978 H 0 0 0 0 0 0 -0.7898 -10.0587 -4.1900 H 0 0 0 0 0 0 -3.9773 -6.7430 -2.3018 H 0 0 0 0 0 0 -2.5908 -2.8963 -4.0178 H 0 0 0 0 0 0 -2.1154 -1.2411 -2.2145 H 0 0 0 0 0 0 -1.0815 -6.0943 -1.4715 H 0 0 0 0 0 0 -1.3931 -0.5401 1.6450 H 0 0 0 0 0 0 -2.0287 -0.2968 0.0429 H 0 0 0 0 0 0 0.9675 -0.2325 0.7334 H 0 0 0 0 0 0 -0.0446 1.1828 0.5663 H 0 0 0 0 0 0 1.4256 -0.2790 -1.6860 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC01854156 > 33.7717 > 0.000137837 > 1 > ZINC01854156-138 $$$$ ZINC01854161 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.1584 6.3961 -0.5774 C 0 0 0 0 0 0 4.2591 5.9264 0.1638 C 0 0 0 0 0 0 4.3687 4.5556 0.4710 C 0 0 0 0 0 0 3.3766 3.6411 0.0474 C 0 0 0 0 0 0 2.2828 4.1229 -0.7127 C 0 0 0 0 0 0 2.1720 5.4935 -1.0171 C 0 0 0 0 0 0 3.5296 2.1920 0.3810 C 0 0 0 0 0 0 4.6454 1.6923 0.5417 O 0 0 0 0 0 0 2.3011 1.3614 0.5062 C 0 0 0 0 0 0 1.1254 1.8695 1.1297 C 0 0 0 0 0 0 -0.0481 1.0878 1.2152 C 0 0 0 0 0 0 -0.0020 -0.2052 0.6705 C 0 0 0 0 0 0 1.1374 -0.7215 0.0947 C 0 0 0 0 0 0 2.3170 0.0355 0.0020 C 0 0 0 0 0 0 0.8931 -1.9907 -0.3378 O 0 0 0 0 0 0 -0.4146 -2.3053 -0.0657 C 0 0 0 0 0 0 -0.9386 -3.3920 -0.3132 O 0 0 0 0 0 0 -0.9796 -1.1916 0.5603 N 0 0 0 0 0 0 -2.3818 -1.0689 0.9717 C 0 0 0 0 0 0 -3.3032 -0.4766 -0.1239 C 0 0 0 0 0 0 -2.9806 0.9800 -0.4558 C 0 0 0 0 0 0 -3.1882 1.8227 0.4445 O 0 0 0 0 0 0 3.0699 7.4468 -0.8121 H 0 0 0 0 0 0 5.0198 6.6171 0.4974 H 0 0 0 0 0 0 5.2189 4.2033 1.0385 H 0 0 0 0 0 0 1.5153 3.4478 -1.0699 H 0 0 0 0 0 0 1.3255 5.8472 -1.5891 H 0 0 0 0 0 0 1.1019 2.8757 1.5235 H 0 0 0 0 0 0 -0.9587 1.4837 1.6442 H 0 0 0 0 0 0 3.2002 -0.3770 -0.4636 H 0 0 0 0 0 0 -2.7562 -2.0505 1.2619 H 0 0 0 0 0 0 -2.4393 -0.4484 1.8666 H 0 0 0 0 0 0 -3.2451 -1.0716 -1.0353 H 0 0 0 0 0 0 -4.3405 -0.5122 0.2062 H 0 0 0 0 0 0 -2.5017 1.2200 -1.5845 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC01854161 > 31.5128 > 7.43767e-05 > 1 > ZINC01854161-139 $$$$ ZINC01858076 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 5.3220 2.4107 -2.1741 C 0 0 0 0 0 0 6.7187 2.2527 -2.2645 C 0 0 0 0 0 0 7.4298 1.6540 -1.2080 C 0 0 0 0 0 0 6.7436 1.2144 -0.0608 C 0 0 0 0 0 0 5.3470 1.3722 0.0302 C 0 0 0 0 0 0 4.6275 1.9705 -1.0287 C 0 0 0 0 0 0 3.2947 2.1410 -0.9789 N 0 0 0 0 0 0 2.3751 1.8759 0.1260 C 0 0 1 0 0 0 2.7549 2.3100 1.0514 H 0 0 0 0 0 0 0.9660 2.4397 -0.1149 C 0 0 0 0 0 0 0.8472 3.6004 -0.5090 O 0 0 0 0 0 0 -0.0421 1.5631 0.0816 N 0 0 0 0 0 0 0.3712 0.3113 0.3355 C 0 0 0 0 0 0 -0.3636 -0.6580 0.5252 O 0 0 0 0 0 0 2.1051 0.1146 0.3554 S 0 0 0 0 0 0 -1.4622 1.9443 -0.0051 C 0 0 0 0 0 0 -2.0150 2.4352 1.3535 C 0 0 0 0 0 0 -3.4782 2.8811 1.2804 C 0 0 0 0 0 0 -4.0749 2.7918 0.1849 O 0 0 0 0 0 0 9.1399 1.4601 -1.3190 Cl 0 0 0 0 0 0 4.7906 2.8708 -2.9945 H 0 0 0 0 0 0 7.2449 2.5905 -3.1446 H 0 0 0 0 0 0 7.2889 0.7563 0.7506 H 0 0 0 0 0 0 4.8431 1.0300 0.9212 H 0 0 0 0 0 0 2.8830 2.7864 -1.6460 H 0 0 0 0 0 0 -1.5973 2.7259 -0.7555 H 0 0 0 0 0 0 -2.0632 1.1037 -0.3576 H 0 0 0 0 0 0 -1.9469 1.6463 2.1018 H 0 0 0 0 0 0 -1.4348 3.2815 1.7196 H 0 0 0 0 0 0 -3.9727 3.3105 2.3440 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC01858076 > 8_R_15_7_10_9 > 9.23797 > 5.81138e-05 > 1 > 8_R_15_7_10_9 > 8_R_15_7_10_9 > ZINC01858076-140 $$$$ ZINC01859934 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 6.1104 -2.4966 -0.1867 C 0 0 0 0 0 0 4.6119 -2.5652 0.0569 C 0 0 0 0 0 0 3.8364 -1.3958 -0.0915 C 0 0 0 0 0 0 2.4403 -1.4113 0.1247 C 0 0 0 0 0 0 1.8278 -2.6289 0.4975 C 0 0 0 0 0 0 2.5937 -3.8005 0.6463 C 0 0 0 0 0 0 3.9872 -3.7810 0.4216 C 0 0 0 0 0 0 4.7299 -4.8921 0.5657 N 0 0 0 0 0 0 4.3025 -6.5248 0.2984 S 0 0 0 0 0 0 5.5823 -7.2131 0.1001 O 0 0 0 0 0 0 3.3826 -6.8911 1.3810 O 0 0 0 0 0 0 3.4401 -6.6571 -1.1171 O 0 0 0 0 0 0 1.6633 -0.1758 -0.0374 C 0 0 0 0 0 0 2.1817 0.9740 -0.4945 N 0 0 0 0 0 0 1.2047 1.9616 -0.5340 C 0 0 0 0 0 0 1.3755 3.2964 -0.9586 C 0 0 0 0 0 0 0.3029 4.2101 -0.9530 C 0 0 0 0 0 0 -0.9711 3.7978 -0.5178 C 0 0 0 0 0 0 -1.1724 2.4723 -0.0883 C 0 0 0 0 0 0 -0.0935 1.5687 -0.0985 C 0 0 0 0 0 0 -0.0632 -0.1240 0.3784 S 0 0 0 0 0 0 6.4010 -3.1880 -0.9783 H 0 0 0 0 0 0 6.4192 -1.4957 -0.4898 H 0 0 0 0 0 0 6.6564 -2.7533 0.7215 H 0 0 0 0 0 0 4.3170 -0.4700 -0.3740 H 0 0 0 0 0 0 0.7656 -2.6850 0.6794 H 0 0 0 0 0 0 2.0927 -4.7068 0.9528 H 0 0 0 0 0 0 5.7264 -4.7696 0.5217 H 0 0 0 0 0 0 2.5494 -6.8327 -0.8684 H 0 0 0 0 0 0 2.3527 3.6096 -1.2915 H 0 0 0 0 0 0 0.4587 5.2278 -1.2830 H 0 0 0 0 0 0 -1.7937 4.5010 -0.5140 H 0 0 0 0 0 0 -2.1451 2.1446 0.2481 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 29 1 0 0 0 13 21 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 M END > ZINC01859934 > -62.2405 > 8.22911e-05 > 1 > ZINC01859934-141 $$$$ ZINC01865782 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -6.4446 3.0631 -1.4714 C 0 0 0 0 0 0 -6.2188 2.7249 0.0180 C 0 0 1 0 0 0 -6.0176 3.6312 0.5879 H 0 0 0 0 0 0 -7.4943 2.1368 0.6599 C 0 0 0 0 0 0 -7.3969 1.7021 1.8291 O 0 0 0 0 0 0 -5.1335 1.7986 0.1392 O 0 0 0 0 0 0 -3.8308 2.2475 0.0901 C 0 0 0 0 0 0 -3.4417 3.5967 -0.0992 C 0 0 0 0 0 0 -2.0781 3.9494 -0.1369 C 0 0 0 0 0 0 -1.0799 2.9693 0.0298 C 0 0 0 0 0 0 -1.4633 1.6228 0.1998 C 0 0 0 0 0 0 -2.8263 1.2716 0.2367 C 0 0 0 0 0 0 0.3376 3.3521 -0.0562 C 0 0 0 0 0 0 1.3362 3.2327 0.8605 C 0 0 0 0 0 0 1.2106 2.7658 2.2760 C 0 0 0 0 0 0 2.1797 2.6438 3.0740 N 0 0 0 0 0 0 3.4713 2.9906 2.5414 C 0 0 0 0 0 0 3.7451 3.4195 1.3707 N 0 0 0 0 0 0 2.7108 3.5896 0.4422 C 0 0 0 0 0 0 2.9704 4.0200 -0.6830 O 0 0 0 0 0 0 4.8451 2.8070 3.6375 S 0 0 0 0 0 0 -0.0588 2.4985 2.7071 O 0 0 0 0 0 0 -6.7230 2.1659 -2.0243 H 0 0 0 0 0 0 -7.2559 3.7824 -1.5842 H 0 0 0 0 0 0 -5.5564 3.4825 -1.9376 H 0 0 0 0 0 0 -4.1726 4.3799 -0.2215 H 0 0 0 0 0 0 -1.8034 4.9827 -0.2857 H 0 0 0 0 0 0 -0.7140 0.8545 0.3147 H 0 0 0 0 0 0 -3.1166 0.2416 0.3826 H 0 0 0 0 0 0 0.5934 3.7085 -1.0432 H 0 0 0 0 0 0 5.7635 3.2211 2.7624 H 0 0 0 0 0 0 0.0471 2.2475 3.6101 H 0 0 0 0 0 0 -8.5590 2.1627 -0.0008 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC01865782 > 2_S_6_4_1_3 > -2.06228 > 0.000101518 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC01865782-142 $$$$ ZINC01870898 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -0.0674 1.0526 -0.0597 C 0 0 0 0 0 0 1.1550 1.7634 -0.1030 C 0 0 0 0 0 0 1.1584 3.1735 -0.0691 C 0 0 0 0 0 0 -0.0843 3.8236 0.0092 C 0 0 0 0 0 0 -1.2963 3.1513 0.0536 C 0 0 0 0 0 0 -1.3011 1.7385 0.0187 C 0 0 0 0 0 0 -2.3673 4.1727 0.1329 C 0 0 0 0 0 0 -3.7182 3.9771 0.1945 C 0 0 0 0 0 0 -4.7950 4.9737 0.2979 C 0 0 0 0 0 0 -4.6532 6.1587 0.5928 O 0 0 0 0 0 0 -6.0172 4.4217 0.1189 N 0 0 0 0 0 0 -6.1064 3.0694 0.1402 C 0 0 0 0 0 0 -7.4413 2.0599 0.2176 S 0 0 0 0 0 0 -4.5126 2.4117 0.1714 S 0 0 0 0 0 0 -7.2193 5.2707 -0.0080 C 0 0 0 0 0 0 -7.5453 5.4848 -1.4869 C 0 0 0 0 0 0 -6.8103 4.9230 -2.3327 O 0 0 0 0 0 0 -1.6424 5.4611 0.1071 C 0 0 0 0 0 0 -2.0385 6.6186 0.1101 O 0 0 0 0 0 0 -0.3353 5.1863 0.0495 N 0 0 0 0 0 0 -0.0604 -0.0275 -0.0896 H 0 0 0 0 0 0 2.0891 1.2243 -0.1652 H 0 0 0 0 0 0 2.0840 3.7290 -0.1046 H 0 0 0 0 0 0 -2.2093 1.1611 0.0461 H 0 0 0 0 0 0 -8.0927 4.8498 0.4876 H 0 0 0 0 0 0 -7.0839 6.2534 0.4437 H 0 0 0 0 0 0 0.3767 5.8955 0.0034 H 0 0 0 0 0 0 -8.5410 6.1914 -1.7418 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC01870898 > -33.9484 > 5.76803e-05 > 1 > ZINC01870898-143 $$$$ ZINC01870900 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -8.1106 -6.4209 -0.9646 C 0 0 0 0 0 0 -8.5889 -6.7119 -2.2637 C 0 0 0 0 0 0 -7.8500 -6.3166 -3.3983 C 0 0 0 0 0 0 -6.6421 -5.6338 -3.1802 C 0 0 0 0 0 0 -6.1497 -5.3382 -1.9177 C 0 0 0 0 0 0 -6.8899 -5.7320 -0.7800 C 0 0 0 0 0 0 -4.8728 -4.6093 -2.1011 C 0 0 0 0 0 0 -4.0578 -4.0743 -1.1435 C 0 0 0 0 0 0 -2.8327 -3.2758 -1.3100 C 0 0 0 0 0 0 -2.3972 -2.8449 -2.3728 O 0 0 0 0 0 0 -2.2247 -3.0050 -0.1274 N 0 0 0 0 0 0 -2.8351 -3.4373 1.0057 C 0 0 0 0 0 0 -2.3710 -3.3163 2.6063 S 0 0 0 0 0 0 -4.3141 -4.2167 0.5855 S 0 0 0 0 0 0 -0.9675 -2.2216 -0.0819 C 0 0 0 0 0 0 -1.2266 -0.7029 0.0720 C 0 0 0 0 0 0 0.0600 0.1062 0.2507 C 0 0 0 0 0 0 1.1536 -0.4989 0.2119 O 0 0 0 0 0 0 -4.6680 -4.6009 -3.5647 C 0 0 0 0 0 0 -3.7001 -4.2842 -4.2424 O 0 0 0 0 0 0 -5.7460 -5.1580 -4.1254 N 0 0 0 0 0 0 -8.6850 -6.7268 -0.1019 H 0 0 0 0 0 0 -9.5240 -7.2387 -2.3874 H 0 0 0 0 0 0 -8.2036 -6.5333 -4.3957 H 0 0 0 0 0 0 -6.5629 -5.5276 0.2252 H 0 0 0 0 0 0 -0.3766 -2.3857 -0.9852 H 0 0 0 0 0 0 -0.3138 -2.5701 0.7192 H 0 0 0 0 0 0 -1.8540 -0.5018 0.9394 H 0 0 0 0 0 0 -1.7481 -0.3138 -0.8020 H 0 0 0 0 0 0 -5.8420 -5.3002 -5.1172 H 0 0 0 0 0 0 -0.0864 1.3332 0.4316 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC01870900 > 12.5057 > 7.04108e-05 > 1 > ZINC01870900-144 $$$$ ZINC01870905 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.2647 1.4677 -0.0912 C 0 0 0 0 0 0 0.0986 0.0753 -0.2267 C 0 0 0 0 0 0 1.1130 -0.7175 -0.8100 C 0 0 0 0 0 0 2.2957 -0.0830 -1.2533 C 0 0 0 0 0 0 2.4605 1.3095 -1.1157 C 0 0 0 0 0 0 1.4440 2.1001 -0.5354 C 0 0 0 0 0 0 1.5693 3.5554 -0.3426 C 0 0 0 0 0 0 2.6824 4.2832 -0.1041 C 0 0 0 0 0 0 2.6667 5.7334 0.0218 C 0 0 0 0 0 0 1.6718 6.4274 -0.2066 O 0 0 0 0 0 0 3.8760 6.2212 0.3737 N 0 0 0 0 0 0 4.9198 5.3519 0.4097 C 0 0 0 0 0 0 6.5620 5.6339 0.5778 S 0 0 0 0 0 0 4.3283 3.7420 0.1554 S 0 0 0 0 0 0 4.0465 7.6614 0.6452 C 0 0 0 0 0 0 3.8535 7.9328 2.1372 C 0 0 0 0 0 0 3.6851 6.9461 2.8910 O 0 0 0 0 0 0 0.9395 -2.1776 -0.9559 N 0 3 0 0 0 0 -0.1070 -2.6808 -0.5584 O 0 0 0 0 0 0 1.8476 -2.8215 -1.4729 O 0 5 0 0 0 0 -0.5200 2.0536 0.3669 H 0 0 0 0 0 0 -0.8138 -0.3849 0.1241 H 0 0 0 0 0 0 3.0852 -0.6660 -1.7051 H 0 0 0 0 0 0 3.3689 1.7622 -1.4821 H 0 0 0 0 0 0 0.6427 4.1041 -0.4515 H 0 0 0 0 0 0 5.0200 8.0440 0.3430 H 0 0 0 0 0 0 3.3205 8.2651 0.1001 H 0 0 0 0 0 0 3.8864 9.1272 2.4942 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 3 18 1 20 -1 28 -1 M END > ZINC01870905 > -34.247 > 0.000101966 > 1 > ZINC01870905-145 $$$$ ZINC01871061 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -5.6855 -6.3918 0.4134 C 0 0 0 0 0 0 -5.7557 -4.8744 0.5053 C 0 0 0 0 0 0 -6.0883 -4.3378 1.5581 O 0 0 0 0 0 0 -5.4427 -4.1909 -0.6030 N 0 0 0 0 0 0 -5.2211 -2.7888 -0.5595 N 0 0 0 0 0 0 -3.9355 -2.3843 -0.5161 C 0 0 0 0 0 0 -2.9890 -3.1752 -0.5822 O 0 0 0 0 0 0 -3.8457 -0.9325 -0.4867 C 0 0 0 0 0 0 -2.6814 -0.2608 -0.3811 C 0 0 0 0 0 0 -2.4918 1.2044 -0.4022 C 0 0 0 0 0 0 -3.1608 1.9436 -1.4083 C 0 0 0 0 0 0 -3.0249 3.3391 -1.5068 C 0 0 0 0 0 0 -2.2071 4.0226 -0.5945 C 0 0 0 0 0 0 -1.5334 3.3038 0.4089 C 0 0 0 0 0 0 -1.6589 1.8982 0.5323 C 0 0 0 0 0 0 -0.9020 1.2224 1.6622 C 0 0 0 0 0 0 -1.0891 0.0135 1.9226 O 0 0 0 0 0 0 -5.4801 -0.2824 -0.5811 S 0 0 0 0 0 0 -6.1994 -1.8566 -0.6757 C 0 0 0 0 0 0 -7.8292 -2.0999 -0.9586 S 0 0 0 0 0 0 -4.6679 -6.7121 0.1895 H 0 0 0 0 0 0 -5.9827 -6.8414 1.3612 H 0 0 0 0 0 0 -6.3541 -6.7603 -0.3642 H 0 0 0 0 0 0 -5.0208 -4.5958 -1.4217 H 0 0 0 0 0 0 -1.7659 -0.8343 -0.3062 H 0 0 0 0 0 0 -3.7770 1.4333 -2.1319 H 0 0 0 0 0 0 -3.5422 3.8817 -2.2832 H 0 0 0 0 0 0 -2.0904 5.0939 -0.6575 H 0 0 0 0 0 0 -0.9065 3.8365 1.1102 H 0 0 0 0 0 0 -0.0949 1.9102 2.3285 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 19 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M CHG 1 30 -1 M END > ZINC01871061 > -12.4257 > 0.000112782 > 1 > ZINC01871061-146 $$$$ ZINC01873001 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.2472 3.2350 0.2232 C 0 0 0 0 0 0 1.0028 1.9764 0.8057 C 0 0 0 0 0 0 -0.2084 1.3048 0.5494 C 0 0 0 0 0 0 -1.1882 1.8868 -0.2784 C 0 0 0 0 0 0 -0.9346 3.1468 -0.8658 C 0 0 0 0 0 0 0.2771 3.8202 -0.6136 C 0 0 0 0 0 0 -2.3513 1.2019 -0.5394 O 0 0 0 0 0 0 -3.5310 1.8058 -0.1820 C 0 0 0 0 0 0 -4.0194 1.8666 1.0825 C 0 0 0 0 0 0 -5.2217 2.5465 1.3064 N 0 0 0 0 0 0 -5.4865 2.5827 2.2866 H 0 0 0 0 0 0 -5.9720 3.1152 0.3283 C 0 0 0 0 0 0 -7.3904 3.9225 0.6287 S 0 0 0 0 0 0 -5.5047 2.9921 -0.9698 N 0 0 0 0 0 0 -4.3819 2.3830 -1.2022 C 0 0 0 0 0 0 -3.9148 2.2394 -2.4893 N 0 0 0 0 0 0 -3.4607 1.2935 2.4167 C 0 0 0 0 0 0 -2.5386 0.4557 2.3485 O 0 0 0 0 0 0 2.1720 3.7537 0.4276 H 0 0 0 0 0 0 1.7326 1.5252 1.4610 H 0 0 0 0 0 0 -0.4078 0.3468 1.0093 H 0 0 0 0 0 0 -1.6778 3.6053 -1.5001 H 0 0 0 0 0 0 0.4556 4.7891 -1.0550 H 0 0 0 0 0 0 -3.0930 1.6836 -2.6722 H 0 0 0 0 0 0 -4.4494 2.5089 -3.2963 H 0 0 0 0 0 0 -4.0503 1.6938 3.4489 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC01873001 > -40.7694 > 0.000188487 > 1 > ZINC01873001-147 $$$$ ZINC01873021 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.6018 7.9043 -1.0558 C 0 0 0 0 0 0 4.3213 7.1136 -0.1216 O 0 0 0 0 0 0 4.1106 5.7517 -0.1396 C 0 0 0 0 0 0 4.6849 5.0006 0.9045 C 0 0 0 0 0 0 4.5142 3.6041 0.9665 C 0 0 0 0 0 0 3.7703 2.9271 -0.0264 C 0 0 0 0 0 0 3.1972 3.6771 -1.0744 C 0 0 0 0 0 0 3.3605 5.0745 -1.1324 C 0 0 0 0 0 0 3.6214 1.4451 0.0117 C 0 0 0 0 0 0 2.4316 0.7803 -0.0767 C 0 0 0 0 0 0 2.4159 -0.6182 -0.0582 N 0 0 0 0 0 0 1.4783 -1.0053 -0.1356 H 0 0 0 0 0 0 3.5140 -1.3975 0.0762 C 0 0 0 0 0 0 3.4540 -3.0552 0.1324 S 0 0 0 0 0 0 4.7261 -0.7423 0.1569 N 0 0 0 0 0 0 4.7781 0.5542 0.1151 C 0 0 0 0 0 0 6.0202 1.1515 0.1379 N 0 0 0 0 0 0 0.9550 1.2959 -0.1714 C 0 0 0 0 0 0 0.7432 2.5167 -0.0338 O 0 0 0 0 0 0 3.8073 8.9581 -0.8694 H 0 0 0 0 0 0 3.9062 7.6848 -2.0799 H 0 0 0 0 0 0 2.5252 7.7557 -0.9588 H 0 0 0 0 0 0 5.2461 5.5053 1.6760 H 0 0 0 0 0 0 4.9357 3.0506 1.7928 H 0 0 0 0 0 0 2.6070 3.1758 -1.8280 H 0 0 0 0 0 0 2.8864 5.5983 -1.9469 H 0 0 0 0 0 0 6.1283 2.1466 0.0146 H 0 0 0 0 0 0 6.8734 0.6195 0.1385 H 0 0 0 0 0 0 0.0963 0.4014 -0.3614 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC01873021 > -35.9176 > 5.80505e-05 > 1 > ZINC01873021-148 $$$$ ZINC01889460 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.0935 2.3776 1.1342 C 0 0 0 0 0 0 -0.4550 3.3042 2.0800 C 0 0 0 0 0 0 -2.0070 4.0180 1.7310 S 0 0 0 0 0 0 -2.1078 3.0059 0.2985 C 0 0 0 0 0 0 -1.0377 2.2239 0.1178 N 0 0 0 0 0 0 -3.2176 3.0682 -0.5728 N 0 0 0 0 0 0 -3.5681 2.2498 -1.5781 C 0 0 0 0 0 0 -2.9413 1.2543 -1.9341 O 0 0 0 0 0 0 -4.8467 2.6203 -2.3331 C 0 0 0 0 0 0 -6.1029 2.5780 -1.4308 C 0 0 1 0 0 0 -5.9950 1.8559 -0.6200 H 0 0 0 0 0 0 -6.4239 3.9491 -0.8141 C 0 0 0 0 0 0 -5.5160 4.6167 -0.3069 O 0 0 0 0 0 0 -7.7062 4.3366 -0.9360 N 0 0 0 0 0 0 -8.4414 3.5612 -1.7387 C 0 0 0 0 0 0 -9.5949 3.7958 -2.1028 O 0 0 0 0 0 0 -7.5955 2.1609 -2.3409 S 0 0 0 0 0 0 -8.2261 5.5388 -0.2772 C 0 0 0 0 0 0 -8.6160 5.2069 1.1641 C 0 0 0 0 0 0 -8.5161 4.0139 1.5368 O 0 0 0 0 0 0 0.8100 1.7860 1.1021 H 0 0 0 0 0 0 0.0906 3.6082 2.9593 H 0 0 0 0 0 0 -3.8873 3.8043 -0.3568 H 0 0 0 0 0 0 -4.7179 3.5988 -2.7983 H 0 0 0 0 0 0 -4.9611 1.9119 -3.1542 H 0 0 0 0 0 0 -7.4830 6.3362 -0.2632 H 0 0 0 0 0 0 -9.1036 5.9362 -0.7876 H 0 0 0 0 0 0 -8.9934 6.1622 1.8710 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC01889460 > 10_S_17_12_9_11 > -84.9968 > 0.000160014 > 1 > 10_S_17_12_9_11 > 10_S_17_12_9_11 > ZINC01889460-149 $$$$ ZINC01891342 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.9591 -3.7756 -5.8438 C 0 0 0 0 0 0 1.2993 -4.1931 -4.6733 C 0 0 0 0 0 0 1.5573 -3.5331 -3.4577 C 0 0 0 0 0 0 2.4728 -2.4401 -3.3738 C 0 0 0 0 0 0 3.1272 -2.0440 -4.5683 C 0 0 0 0 0 0 2.8700 -2.7031 -5.7872 C 0 0 0 0 0 0 4.2601 -0.7387 -4.5528 Cl 0 0 0 0 0 0 2.6249 -1.8893 -2.1013 N 0 0 0 0 0 0 1.8263 -2.5175 -1.2298 C 0 0 0 0 0 0 0.8713 -3.8589 -1.8699 S 0 0 0 0 0 0 1.7394 -2.0897 0.2012 C 0 0 0 0 0 0 1.3910 -0.6669 0.2788 N 0 0 0 0 0 0 2.1892 0.2563 0.8128 C 0 0 0 0 0 0 3.2598 0.0962 1.4125 O 0 0 0 0 0 0 1.5349 1.5860 0.4823 C 0 0 0 0 0 0 2.0016 2.7032 0.7337 O 0 0 0 0 0 0 0.4183 1.2506 -0.1571 N 0 0 0 0 0 0 0.3473 -0.0778 -0.3403 C 0 0 0 0 0 0 -0.5146 -0.6774 -0.9893 O 0 0 0 0 0 0 -0.6102 2.1986 -0.5836 C 0 0 0 0 0 0 -1.6987 2.2581 0.4875 C 0 0 0 0 0 0 -1.4895 1.6410 1.5590 O 0 0 0 0 0 0 1.7650 -4.2708 -6.7855 H 0 0 0 0 0 0 0.5912 -5.0093 -4.6966 H 0 0 0 0 0 0 3.3785 -2.3764 -6.6826 H 0 0 0 0 0 0 2.6859 -2.3118 0.6965 H 0 0 0 0 0 0 0.9663 -2.6702 0.7058 H 0 0 0 0 0 0 -0.2005 3.1992 -0.7236 H 0 0 0 0 0 0 -1.0586 1.8935 -1.5293 H 0 0 0 0 0 0 -2.7190 2.9166 0.2090 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 22 2 0 0 0 21 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC01891342 > -61.2602 > 0.000104918 > 1 > ZINC01891342-150 $$$$ ZINC01891349 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 2.8702 -2.6045 -5.7951 C 0 0 0 0 0 0 3.0533 -1.9387 -4.5659 C 0 0 0 0 0 0 2.4213 -2.3935 -3.3893 C 0 0 0 0 0 0 1.5949 -3.5511 -3.4847 C 0 0 0 0 0 0 1.4075 -4.2212 -4.7081 C 0 0 0 0 0 0 2.0491 -3.7458 -5.8653 C 0 0 0 0 0 0 1.8781 -4.3859 -7.0443 F 0 0 0 0 0 0 0.9222 -3.9256 -1.9015 S 0 0 0 0 0 0 1.7793 -2.5211 -1.2531 C 0 0 0 0 0 0 2.5288 -1.8309 -2.1245 N 0 0 0 0 0 0 1.6703 -2.1186 0.1848 C 0 0 0 0 0 0 1.3491 -0.6916 0.2757 N 0 0 0 0 0 0 2.2056 0.2309 0.7114 C 0 0 0 0 0 0 3.3214 0.0680 1.2213 O 0 0 0 0 0 0 1.5526 1.5621 0.3848 C 0 0 0 0 0 0 2.0618 2.6765 0.5525 O 0 0 0 0 0 0 0.3833 1.2293 -0.1541 N 0 0 0 0 0 0 0.2741 -0.1026 -0.2846 C 0 0 0 0 0 0 -0.6386 -0.7080 -0.8535 O 0 0 0 0 0 0 -0.6519 2.1852 -0.5447 C 0 0 0 0 0 0 -1.6433 2.3337 0.6086 C 0 0 0 0 0 0 -1.3773 1.7387 1.6800 O 0 0 0 0 0 0 3.3574 -2.2425 -6.6885 H 0 0 0 0 0 0 3.6793 -1.0624 -4.5078 H 0 0 0 0 0 0 0.7730 -5.0917 -4.7599 H 0 0 0 0 0 0 2.6012 -2.3652 0.6975 H 0 0 0 0 0 0 0.8757 -2.6931 0.6624 H 0 0 0 0 0 0 -0.2288 3.1638 -0.7722 H 0 0 0 0 0 0 -1.1880 1.8464 -1.4315 H 0 0 0 0 0 0 -2.6473 3.0388 0.3920 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 21 22 2 0 0 0 21 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC01891349 > -86.9744 > 9.54142e-05 > 1 > ZINC01891349-151 $$$$ ZINC01897946 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.9471 6.5354 5.5097 C 0 0 0 0 0 0 3.7425 6.2567 4.0641 C 0 0 0 0 0 0 3.5908 4.9925 3.5704 N 0 0 0 0 0 0 3.4047 5.2596 2.2783 C 0 0 0 0 0 0 3.4933 6.5646 2.0295 N 0 0 0 0 0 0 3.2279 6.9619 1.1193 H 0 0 0 0 0 0 3.7037 7.2488 3.1810 N 0 0 0 0 0 0 3.2447 4.0141 1.0293 S 0 0 0 0 0 0 1.6608 4.2575 0.2211 C 0 0 0 0 0 0 0.9217 3.2492 -0.3082 C 0 0 0 0 0 0 1.1197 1.7890 -0.2500 C 0 0 0 0 0 0 2.1050 0.9704 0.3402 C 0 0 0 0 0 0 1.9853 -0.4329 0.2146 C 0 0 0 0 0 0 0.8968 -1.0066 -0.4858 C 0 0 0 0 0 0 -0.0898 -0.1824 -1.0692 C 0 0 0 0 0 0 0.0584 1.2076 -0.9263 C 0 0 0 0 0 0 -0.7694 2.2181 -1.4033 N 0 0 0 0 0 0 -0.3014 3.4372 -1.1081 C 0 0 0 0 0 0 -0.8230 4.4529 -1.5595 O 0 0 0 0 0 0 1.3451 5.7803 0.1097 C 0 0 0 0 0 0 0.3386 6.1654 0.7353 O 0 0 0 0 0 0 3.9773 5.6057 6.0773 H 0 0 0 0 0 0 4.8853 7.0687 5.6583 H 0 0 0 0 0 0 3.1299 7.1490 5.8877 H 0 0 0 0 0 0 2.9357 1.3892 0.8836 H 0 0 0 0 0 0 2.7337 -1.0698 0.6626 H 0 0 0 0 0 0 0.8195 -2.0802 -0.5713 H 0 0 0 0 0 0 -0.9267 -0.6064 -1.6033 H 0 0 0 0 0 0 -1.5874 2.0644 -1.9650 H 0 0 0 0 0 0 2.2638 6.4949 -0.3594 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC01897946 > -24.563 > 0.000115683 > 1 > ZINC01897946-152 $$$$ ZINC01915465 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.6241 -2.8216 -2.1394 C 0 0 0 0 0 0 0.7693 -3.2662 -3.4681 C 0 0 0 0 0 0 2.0361 -3.2491 -4.0828 C 0 0 0 0 0 0 3.1574 -2.7832 -3.3696 C 0 0 0 0 0 0 3.0137 -2.3386 -2.0408 C 0 0 0 0 0 0 1.7473 -2.3626 -1.4204 C 0 0 0 0 0 0 1.5835 -1.8659 0.0066 C 0 0 0 0 0 0 1.2058 -0.4547 0.0716 N 0 0 0 0 0 0 2.0570 0.5593 -0.0867 C 0 0 0 0 0 0 3.2880 0.5189 -0.2085 O 0 0 0 0 0 0 1.1843 1.7992 -0.1635 C 0 0 0 0 0 0 1.5816 2.9482 -0.3879 O 0 0 0 0 0 0 -0.0532 1.3378 -0.0050 N 0 0 0 0 0 0 -0.0630 -0.0030 0.0695 C 0 0 0 0 0 0 -1.0623 -0.7272 0.0776 O 0 0 0 0 0 0 -1.2471 2.1778 0.0780 C 0 0 0 0 0 0 -1.5639 2.4345 1.5504 C 0 0 0 0 0 0 -0.7401 2.0186 2.3993 O 0 0 0 0 0 0 2.2141 -3.7953 -5.7096 Cl 0 0 0 0 0 0 -0.3525 -2.8274 -1.6740 H 0 0 0 0 0 0 -0.0921 -3.6167 -4.0169 H 0 0 0 0 0 0 4.1271 -2.7626 -3.8441 H 0 0 0 0 0 0 3.8754 -1.9695 -1.5018 H 0 0 0 0 0 0 2.5147 -2.0179 0.5553 H 0 0 0 0 0 0 0.8388 -2.4772 0.5202 H 0 0 0 0 0 0 -1.0997 3.1358 -0.4212 H 0 0 0 0 0 0 -2.1045 1.6936 -0.3900 H 0 0 0 0 0 0 -2.6261 3.0380 1.7939 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC01915465 > -53.3208 > 0.000103964 > 1 > ZINC01915465-153 $$$$ ZINC01915467 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.6233 -2.8214 -2.1329 C 0 0 0 0 0 0 0.7689 -3.2683 -3.4608 C 0 0 0 0 0 0 2.0356 -3.2519 -4.0748 C 0 0 0 0 0 0 3.1567 -2.7846 -3.3631 C 0 0 0 0 0 0 3.0131 -2.3375 -2.0350 C 0 0 0 0 0 0 1.7465 -2.3609 -1.4147 C 0 0 0 0 0 0 1.5828 -1.8624 0.0117 C 0 0 0 0 0 0 1.2050 -0.4511 0.0749 N 0 0 0 0 0 0 2.0564 0.5629 -0.0835 C 0 0 0 0 0 0 3.2872 0.5219 -0.2061 O 0 0 0 0 0 0 1.1838 1.8028 -0.1605 C 0 0 0 0 0 0 1.5813 2.9517 -0.3848 O 0 0 0 0 0 0 -0.0537 1.3415 -0.0025 N 0 0 0 0 0 0 -0.0637 0.0007 0.0722 C 0 0 0 0 0 0 -1.0628 -0.7237 0.0795 O 0 0 0 0 0 0 -1.2475 2.1815 0.0812 C 0 0 0 0 0 0 -1.5650 2.4356 1.5540 C 0 0 0 0 0 0 -0.7406 2.0197 2.4023 O 0 0 0 0 0 0 2.2446 -3.8958 -5.9775 Br 0 0 0 0 0 0 -0.3533 -2.8267 -1.6675 H 0 0 0 0 0 0 -0.0911 -3.6205 -4.0107 H 0 0 0 0 0 0 4.1255 -2.7656 -3.8393 H 0 0 0 0 0 0 3.8747 -1.9674 -1.4966 H 0 0 0 0 0 0 2.5139 -2.0136 0.5607 H 0 0 0 0 0 0 0.8380 -2.4729 0.5262 H 0 0 0 0 0 0 -1.0998 3.1404 -0.4161 H 0 0 0 0 0 0 -2.1047 1.6982 -0.3881 H 0 0 0 0 0 0 -2.6283 3.0368 1.7982 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC01915467 > -53.5482 > 4.84084e-05 > 1 > ZINC01915467-154 $$$$ ZINC01925542 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.2313 1.0941 -0.3604 C 0 0 0 0 0 0 1.0123 1.7435 -0.2556 C 0 0 0 0 0 0 1.0718 3.1350 -0.0358 C 0 0 0 0 0 0 -0.1253 3.8741 0.0560 C 0 0 0 0 0 0 -1.3827 3.2355 -0.0502 C 0 0 0 0 0 0 -1.4234 1.8369 -0.2580 C 0 0 0 0 0 0 -2.6315 4.0171 0.0503 N 0 3 0 0 0 0 -2.5474 5.2334 0.1937 O 0 0 0 0 0 0 -3.7003 3.4183 -0.0283 O 0 5 0 0 0 0 2.3603 3.8223 0.0603 C 0 0 0 0 0 0 2.7578 4.8476 -0.7619 C 0 0 0 0 0 0 4.3649 5.4093 -0.3988 S 0 0 0 0 0 0 4.5148 4.2567 0.8957 C 0 0 0 0 0 0 3.3737 3.5063 1.0322 C 0 0 0 0 0 0 3.3632 2.5108 2.1532 C 0 0 0 0 0 0 2.3414 1.8918 2.4640 O 0 0 0 0 0 0 4.5454 2.3898 2.8082 N 0 0 0 0 0 0 5.6542 3.2287 2.5281 C 0 0 0 0 0 0 5.6758 4.1751 1.6293 N 0 0 0 0 0 0 4.7301 1.3829 3.8663 C 0 0 0 0 0 0 5.7976 0.3764 3.4599 C 0 0 0 0 0 0 5.4756 -0.4860 2.6190 O 0 0 0 0 0 0 -0.2652 0.0245 -0.5089 H 0 0 0 0 0 0 1.9264 1.1685 -0.3210 H 0 0 0 0 0 0 -0.0740 4.9403 0.2214 H 0 0 0 0 0 0 -2.3728 1.3273 -0.3352 H 0 0 0 0 0 0 2.2087 5.2922 -1.5768 H 0 0 0 0 0 0 6.5253 3.0336 3.1567 H 0 0 0 0 0 0 5.0265 1.8680 4.7964 H 0 0 0 0 0 0 3.8212 0.8247 4.0915 H 0 0 0 0 0 0 6.9396 0.5707 3.9250 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 M CHG 3 7 1 9 -1 31 -1 M END > ZINC01925542 > -31.2019 > 8.33996e-05 > 1 > ZINC01925542-155 $$$$ ZINC01926288 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.6132 -4.5516 -0.6956 C 0 0 0 0 0 0 1.6750 -3.2853 -1.4129 N 0 0 0 0 0 0 0.8607 -3.0968 -2.4766 C 0 0 0 0 0 0 1.5132 -2.9514 -3.7226 C 0 0 0 0 0 0 0.7896 -2.7920 -4.9164 C 0 0 0 0 0 0 -0.6128 -2.7837 -4.8806 C 0 0 0 0 0 0 -1.2780 -2.9255 -3.6495 C 0 0 0 0 0 0 -0.5735 -3.0753 -2.4295 C 0 0 0 0 0 0 -1.4034 -3.1765 -1.1621 C 0 0 0 0 0 0 -0.8807 -3.0025 -0.0394 O 0 0 0 0 0 0 2.5944 -2.0131 -0.6698 S 0 0 0 0 0 0 3.4620 -1.4727 -1.7303 O 0 0 0 0 0 0 3.1904 -2.5724 0.5559 O 0 0 0 0 0 0 1.3642 -0.7808 -0.2399 C 0 0 0 0 0 0 0.8496 -0.7240 1.0699 C 0 0 0 0 0 0 -0.1159 0.2493 1.3988 C 0 0 0 0 0 0 -0.5564 1.1635 0.4205 C 0 0 0 0 0 0 -0.0368 1.1049 -0.8888 C 0 0 0 0 0 0 0.9266 0.1309 -1.2210 C 0 0 0 0 0 0 -1.7236 2.3676 0.8280 Cl 0 0 0 0 0 0 1.2490 -4.3891 0.3197 H 0 0 0 0 0 0 0.9426 -5.2632 -1.1777 H 0 0 0 0 0 0 2.6056 -4.9956 -0.6327 H 0 0 0 0 0 0 2.5928 -2.9681 -3.7608 H 0 0 0 0 0 0 1.3119 -2.6834 -5.8546 H 0 0 0 0 0 0 -1.1837 -2.6667 -5.7896 H 0 0 0 0 0 0 -2.3587 -2.9093 -3.6296 H 0 0 0 0 0 0 1.1683 -1.4560 1.7965 H 0 0 0 0 0 0 -0.5332 0.2773 2.3936 H 0 0 0 0 0 0 -0.3863 1.7975 -1.6390 H 0 0 0 0 0 0 1.3225 0.0594 -2.2229 H 0 0 0 0 0 0 -2.6287 -3.4102 -1.2730 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC01926288 > 16.9912 > 7.50598e-05 > 1 > ZINC01926288-156 $$$$ ZINC01946834 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -3.4848 1.6661 -0.7926 C 0 0 0 0 0 0 -2.1919 1.1090 -0.7368 C 0 0 0 0 0 0 -1.1373 1.8185 -0.1238 C 0 0 0 0 0 0 -1.3902 3.0912 0.4295 C 0 0 0 0 0 0 -2.6844 3.6444 0.3705 C 0 0 0 0 0 0 -3.7436 2.9407 -0.2402 C 0 0 0 0 0 0 -5.0802 3.5604 -0.2457 C 0 0 0 0 0 0 -6.2883 2.9585 -0.1846 C 0 0 0 0 0 0 -7.5429 3.6954 -0.2279 C 0 0 0 0 0 0 -7.6110 4.9278 -0.2542 O 0 0 0 0 0 0 -8.6120 2.8707 -0.1921 N 0 0 0 0 0 0 -8.3816 1.5511 0.0367 C 0 0 0 0 0 0 -9.4508 0.3035 0.3618 S 0 0 0 0 0 0 -6.6718 1.2638 0.0394 S 0 0 0 0 0 0 -9.9765 3.4154 -0.3289 C 0 0 0 0 0 0 -10.4035 3.3810 -1.7963 C 0 0 0 0 0 0 -9.6276 2.8364 -2.6157 O 0 0 0 0 0 0 0.2258 1.2433 -0.0589 C 0 0 0 0 0 0 0.5372 0.1406 -0.5077 O 0 0 0 0 0 0 -4.2677 1.1119 -1.2880 H 0 0 0 0 0 0 -2.0126 0.1352 -1.1718 H 0 0 0 0 0 0 -0.5974 3.6518 0.9036 H 0 0 0 0 0 0 -2.8666 4.6178 0.8034 H 0 0 0 0 0 0 -5.0760 4.6356 -0.3685 H 0 0 0 0 0 0 -10.7156 2.8781 0.2631 H 0 0 0 0 0 0 -10.0359 4.4496 0.0109 H 0 0 0 0 0 0 0.9589 1.8848 0.4308 H 0 0 0 0 0 0 -11.5065 3.8963 -2.0669 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC01946834 > -35.3225 > 6.34993e-05 > 1 > ZINC01946834-157 $$$$ ZINC02012429 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -4.2705 -3.4036 0.1660 C 0 0 0 0 0 0 -3.1767 -2.5230 0.2772 C 0 0 0 0 0 0 -3.3729 -1.1323 0.1744 C 0 0 0 0 0 0 -4.6713 -0.6226 -0.0478 C 0 0 0 0 0 0 -5.7677 -1.5056 -0.1575 C 0 0 0 0 0 0 -5.5657 -2.8945 -0.0494 C 0 0 0 0 0 0 -6.9051 -3.9732 -0.1827 Cl 0 0 0 0 0 0 -4.8495 0.8400 -0.1712 C 0 0 0 0 0 0 -5.9533 1.3593 -0.3430 O 0 0 0 0 0 0 -3.6291 1.6400 -0.0749 C 0 0 0 0 0 0 -2.4302 1.0587 0.1463 C 0 0 0 0 0 0 -2.2835 -0.3046 0.2957 O 0 0 0 0 0 0 -1.2489 1.9042 0.2297 C 0 0 0 0 0 0 -1.2394 3.1292 0.0975 O 0 0 0 0 0 0 -0.1506 1.1931 0.4712 N 0 0 0 0 0 0 1.2217 1.5848 0.2165 C 0 0 0 0 0 0 1.8528 0.4064 -0.5243 C 0 0 0 0 0 0 1.2605 -0.6979 -0.4319 O 0 0 0 0 0 0 -4.1140 -4.4690 0.2440 H 0 0 0 0 0 0 -2.1791 -2.9082 0.4377 H 0 0 0 0 0 0 -6.7624 -1.1192 -0.3280 H 0 0 0 0 0 0 -3.7219 2.7103 -0.1886 H 0 0 0 0 0 0 -0.2031 0.1771 0.3930 H 0 0 0 0 0 0 1.2888 2.4829 -0.3989 H 0 0 0 0 0 0 1.7529 1.7599 1.1505 H 0 0 0 0 0 0 2.9018 0.6236 -1.1621 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC02012429 > -67.2663 > 0.000117715 > 1 > ZINC02012429-158 $$$$ ZINC02018545 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 0.2345 4.3552 0.0513 C 0 0 0 0 0 0 0.0896 5.7446 0.2434 C 0 0 0 0 0 0 -1.1924 6.2978 0.4192 C 0 0 0 0 0 0 -2.3294 5.4700 0.4095 C 0 0 0 0 0 0 -2.1854 4.0813 0.2174 C 0 0 0 0 0 0 -0.9043 3.5148 0.0302 C 0 0 0 0 0 0 -0.8142 2.1767 -0.1225 N 0 0 0 0 0 0 -0.0290 1.3225 -0.8594 C 0 0 0 0 0 0 0.9884 1.8161 -1.5319 N 0 0 0 0 0 0 1.6577 0.8973 -2.2041 C 0 0 0 0 0 0 1.4006 -0.3991 -2.2462 N 0 0 0 0 0 0 0.3499 -0.7353 -1.5199 C 0 0 0 0 0 0 -0.4168 0.0685 -0.7995 N 0 0 0 0 0 0 -0.0697 -2.4078 -1.5101 Cl 0 0 0 0 0 0 3.0151 1.4379 -3.1194 Cl 0 0 0 0 0 0 -1.3854 8.0634 0.6839 S 0 0 0 0 0 0 -0.2109 8.6476 0.0174 O 0 0 0 0 0 0 -2.6764 8.3653 0.0455 O 0 0 0 0 0 0 1.2278 3.9518 -0.0730 H 0 0 0 0 0 0 0.9448 6.4041 0.2627 H 0 0 0 0 0 0 -3.2981 5.9263 0.5527 H 0 0 0 0 0 0 -3.0725 3.4663 0.2134 H 0 0 0 0 0 0 -1.6010 1.6866 0.2672 H 0 0 0 0 0 0 -1.3835 8.1759 2.1501 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 24 1 0 0 0 M CHG 1 24 -1 M END > ZINC02018545 > -185.562 > 0.000110142 > 1 > ZINC02018545-159 $$$$ ZINC02024234 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.3675 1.4661 1.1283 C 0 0 0 0 0 0 -0.4589 0.8891 0.1516 C 0 0 0 0 0 0 -1.0753 1.7097 -0.8101 C 0 0 0 0 0 0 -0.8728 3.1114 -0.8227 C 0 0 0 0 0 0 -0.0221 3.6944 0.1646 C 0 0 0 0 0 0 0.5743 2.8564 1.1360 C 0 0 0 0 0 0 0.2104 5.1527 0.2444 C 0 0 0 0 0 0 1.3697 5.8453 0.3305 C 0 0 0 0 0 0 2.7455 5.3220 0.2781 C 0 0 0 0 0 0 3.0438 4.1273 0.2154 O 0 0 0 0 0 0 3.6614 6.3080 0.3597 N 0 0 0 0 0 0 3.1622 7.5261 0.5570 C 0 0 0 0 0 0 3.8145 8.5402 0.8147 O 0 0 0 0 0 0 1.4342 7.5935 0.5096 S 0 0 0 0 0 0 5.1067 6.0531 0.2998 C 0 0 0 0 0 0 5.5938 6.1322 -1.1474 C 0 0 0 0 0 0 4.7599 6.4385 -2.0316 O 0 0 0 0 0 0 -1.5748 3.9071 -1.8580 N 0 3 0 0 0 0 -2.6407 3.4667 -2.2814 O 0 0 0 0 0 0 -1.0839 4.9571 -2.2565 O 0 5 0 0 0 0 0.8522 0.8458 1.8686 H 0 0 0 0 0 0 -0.6168 -0.1796 0.1370 H 0 0 0 0 0 0 -1.7098 1.2561 -1.5575 H 0 0 0 0 0 0 1.2162 3.2805 1.8950 H 0 0 0 0 0 0 -0.6944 5.7396 0.2947 H 0 0 0 0 0 0 5.6691 6.7763 0.8906 H 0 0 0 0 0 0 5.3589 5.0692 0.6955 H 0 0 0 0 0 0 6.8013 5.8837 -1.3398 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 3 18 1 20 -1 28 -1 M END > ZINC02024234 > -20.0928 > 7.7423e-05 > 1 > ZINC02024234-160 $$$$ ZINC02024301 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.4317 5.3475 2.1404 C 0 0 0 0 0 0 -3.7349 4.1080 2.1356 O 0 0 0 0 0 0 -2.4220 4.1314 1.7129 C 0 0 0 0 0 0 -1.8525 5.1744 0.9437 C 0 0 0 0 0 0 -0.4872 5.1485 0.5807 C 0 0 0 0 0 0 0.3007 4.0430 0.9653 C 0 0 0 0 0 0 -0.2618 2.9848 1.7037 C 0 0 0 0 0 0 -1.6168 3.0355 2.0731 C 0 0 0 0 0 0 -2.1790 2.0289 2.7952 O 0 0 0 0 0 0 0.1489 6.2233 -0.2042 C 0 0 0 0 0 0 0.0278 7.5701 -0.1361 C 0 0 0 0 0 0 -0.7144 8.3809 0.8463 C 0 0 0 0 0 0 -1.4238 7.9319 1.7491 O 0 0 0 0 0 0 -0.5668 9.7019 0.6197 N 0 0 0 0 0 0 0.1220 10.0145 -0.4751 C 0 0 0 0 0 0 0.2436 11.1441 -0.9541 O 0 0 0 0 0 0 0.8168 8.6507 -1.2788 S 0 0 0 0 0 0 -1.1600 10.7264 1.4892 C 0 0 0 0 0 0 -0.1729 11.1073 2.5936 C 0 0 0 0 0 0 0.9616 10.5740 2.5767 O 0 0 0 0 0 0 -5.3763 5.2297 2.6709 H 0 0 0 0 0 0 -4.6629 5.6767 1.1267 H 0 0 0 0 0 0 -3.8633 6.1285 2.6494 H 0 0 0 0 0 0 -2.4580 6.0071 0.6244 H 0 0 0 0 0 0 1.3469 4.0043 0.6994 H 0 0 0 0 0 0 0.3464 2.1423 1.9970 H 0 0 0 0 0 0 -3.0724 2.2854 2.9815 H 0 0 0 0 0 0 0.7639 5.8541 -1.0109 H 0 0 0 0 0 0 -1.4179 11.6281 0.9335 H 0 0 0 0 0 0 -2.0815 10.3766 1.9546 H 0 0 0 0 0 0 -0.5773 11.9323 3.4376 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC02024301 > -46.1023 > 7.85153e-05 > 1 > ZINC02024301-161 $$$$ ZINC02026428 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 5.8364 1.7394 0.2118 C 0 0 0 0 0 0 4.4007 1.3100 -0.0344 C 0 0 0 0 0 0 3.7087 1.7669 -1.1077 C 0 0 0 0 0 0 2.3292 1.4327 -1.4390 C 0 0 0 0 0 0 1.9325 1.1983 -2.5830 O 0 0 0 0 0 0 1.4887 1.4411 -0.4017 N 0 0 0 0 0 0 0.2060 0.8992 -0.5597 N 0 0 0 0 0 0 -0.8460 1.3722 0.1132 C 0 0 0 0 0 0 -0.8039 2.3451 0.8658 O 0 0 0 0 0 0 -2.1530 0.6902 -0.1839 C 0 0 0 0 0 0 -2.2110 -0.7007 -0.4403 C 0 0 0 0 0 0 -3.4472 -1.3261 -0.6999 C 0 0 0 0 0 0 -4.6353 -0.5710 -0.6957 C 0 0 0 0 0 0 -4.5885 0.8096 -0.4257 C 0 0 0 0 0 0 -3.3529 1.4356 -0.1656 C 0 0 0 0 0 0 -6.1477 -1.3377 -1.0140 Cl 0 0 0 0 0 0 3.8731 0.3143 1.0412 C 0 0 0 0 0 0 2.9359 0.7474 1.7472 O 0 0 0 0 0 0 5.9186 2.2080 1.1928 H 0 0 0 0 0 0 6.4886 0.8652 0.1992 H 0 0 0 0 0 0 6.1881 2.4445 -0.5402 H 0 0 0 0 0 0 4.2109 2.4339 -1.7885 H 0 0 0 0 0 0 1.8285 1.4126 0.5701 H 0 0 0 0 0 0 0.1998 0.1898 -1.2756 H 0 0 0 0 0 0 -1.3103 -1.2986 -0.4266 H 0 0 0 0 0 0 -3.4847 -2.3876 -0.8955 H 0 0 0 0 0 0 -5.5001 1.3882 -0.4138 H 0 0 0 0 0 0 -3.3201 2.4947 0.0501 H 0 0 0 0 0 0 4.4044 -0.8130 1.0581 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC02026428 > -48.0812 > 0.000124767 > 1 > ZINC02026428-162 $$$$ ZINC02044425 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.0969 0.2540 0.1676 C 0 0 0 0 0 0 1.2450 -0.5557 0.0234 C 0 0 0 0 0 0 2.5034 0.0689 0.0077 C 0 0 0 0 0 0 2.6118 1.4584 0.1281 C 0 0 0 0 0 0 1.4799 2.2786 0.2739 C 0 0 0 0 0 0 0.2014 1.6622 0.3032 C 0 0 0 0 0 0 -1.0126 2.3887 0.4267 N 0 0 0 0 0 0 -1.2304 3.6241 0.9037 C 0 0 0 0 0 0 -0.3495 4.3623 1.3455 O 0 0 0 0 0 0 -2.6430 3.9281 0.8326 C 0 0 0 0 0 0 -3.1512 5.0679 1.3297 C 0 0 0 0 0 0 -4.6497 5.4127 1.2736 C 0 0 0 0 0 0 -5.4258 4.4370 1.1673 O 0 0 0 0 0 0 4.0367 1.8469 0.0713 C 0 0 0 0 0 0 4.5233 2.9747 0.1333 O 0 0 0 0 0 0 4.7618 0.5697 -0.0881 C 0 0 0 0 0 0 3.8456 -0.4872 -0.1259 C 0 0 0 0 0 0 4.2860 -1.8151 -0.2726 C 0 0 0 0 0 0 5.6756 -2.0507 -0.3808 C 0 0 0 0 0 0 6.5977 -0.9774 -0.3423 C 0 0 0 0 0 0 6.1463 0.3512 -0.1947 C 0 0 0 0 0 0 7.9231 -1.2288 -0.4484 F 0 0 0 0 0 0 -0.8749 -0.2180 0.1822 H 0 0 0 0 0 0 1.1550 -1.6274 -0.0721 H 0 0 0 0 0 0 1.6083 3.3488 0.3537 H 0 0 0 0 0 0 -1.8597 1.9032 0.1823 H 0 0 0 0 0 0 -3.3380 3.2382 0.3751 H 0 0 0 0 0 0 -2.5054 5.7957 1.7967 H 0 0 0 0 0 0 3.5811 -2.6329 -0.3015 H 0 0 0 0 0 0 6.0433 -3.0595 -0.4941 H 0 0 0 0 0 0 6.8412 1.1778 -0.1639 H 0 0 0 0 0 0 -4.9296 6.6283 1.2888 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 17 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC02044425 > -13.9862 > 9.58623e-05 > 1 > ZINC02044425-163 $$$$ ZINC02054510 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 1.4846 3.2160 0.0326 C 0 0 0 0 0 0 1.2639 1.7310 0.0261 C 0 0 0 0 0 0 2.2123 0.6691 0.0339 C 0 0 0 0 0 0 1.4657 -0.4625 0.0338 C 0 0 0 0 0 0 0.1296 -0.0995 0.0066 N 0 0 0 0 0 0 0.0102 1.2583 0.0171 N 0 0 0 0 0 0 -1.0350 -0.9046 -0.0060 C 0 0 0 0 0 0 -1.1236 -2.0415 -0.8374 C 0 0 0 0 0 0 -2.2939 -2.8267 -0.8466 C 0 0 0 0 0 0 -3.3987 -2.4860 -0.0315 C 0 0 0 0 0 0 -3.3079 -1.3391 0.7913 C 0 0 0 0 0 0 -2.1381 -0.5535 0.8013 C 0 0 0 0 0 0 -4.6259 -3.3090 -0.0432 N 0 3 0 0 0 0 -5.5562 -2.9754 0.6849 O 0 0 0 0 0 0 -4.6620 -4.2886 -0.7817 O 0 5 0 0 0 0 1.9788 -2.1126 0.0982 Cl 0 0 0 0 0 0 4.0155 0.7706 0.0582 S 0 0 0 0 0 0 4.3664 -0.0225 -1.1292 O 0 0 0 0 0 0 4.2547 2.2184 -0.0469 O 0 0 0 0 0 0 2.0766 3.5128 0.8985 H 0 0 0 0 0 0 2.0329 3.5270 -0.8567 H 0 0 0 0 0 0 0.5457 3.7678 0.0607 H 0 0 0 0 0 0 -0.2957 -2.3113 -1.4777 H 0 0 0 0 0 0 -2.3408 -3.6948 -1.4880 H 0 0 0 0 0 0 -4.1395 -1.0545 1.4193 H 0 0 0 0 0 0 -2.0804 0.3240 1.4301 H 0 0 0 0 0 0 4.3209 0.1646 1.3625 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 27 1 0 0 0 M CHG 3 13 1 15 -1 27 -1 M END > ZINC02054510 > 26.9194 > 5.7489e-05 > 1 > ZINC02054510-164 $$$$ ZINC02058150 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -8.3422 6.5520 0.2651 C 0 0 0 0 0 0 -7.4567 5.4675 0.4687 O 0 0 0 0 0 0 -8.1894 4.4465 1.1020 N 0 0 0 0 0 0 -7.6010 3.3154 1.3095 C 0 0 0 0 0 0 -6.0964 3.0947 1.1544 C 0 0 0 0 0 0 -5.2121 4.1067 1.3099 C 0 0 0 0 0 0 -3.4556 3.9749 1.2583 S 0 0 0 0 0 0 -3.3824 2.1688 1.0369 C 0 0 0 0 0 0 -4.3320 1.3000 0.9834 N 0 0 0 0 0 0 -5.6188 1.7713 1.0765 N 0 0 0 0 0 0 -2.0892 1.6924 0.9467 N 0 0 0 0 0 0 -0.8654 2.2465 1.0168 C 0 0 0 0 0 0 -0.4267 3.1555 0.0301 C 0 0 0 0 0 0 0.8643 3.7134 0.1040 C 0 0 0 0 0 0 1.7251 3.3604 1.1614 C 0 0 0 0 0 0 1.2932 2.4481 2.1438 C 0 0 0 0 0 0 0.0019 1.8899 2.0699 C 0 0 0 0 0 0 -8.5436 2.1445 1.6966 C 0 0 0 0 0 0 -8.0892 0.9728 1.6350 O 0 0 0 0 0 0 -8.7354 6.9235 1.2129 H 0 0 0 0 0 0 -7.8157 7.3692 -0.2266 H 0 0 0 0 0 0 -9.1811 6.2603 -0.3692 H 0 0 0 0 0 0 -5.5348 5.1115 1.5169 H 0 0 0 0 0 0 -6.3753 1.0706 1.1882 H 0 0 0 0 0 0 -2.0644 0.6875 1.0029 H 0 0 0 0 0 0 -1.0836 3.4290 -0.7838 H 0 0 0 0 0 0 1.1906 4.4131 -0.6512 H 0 0 0 0 0 0 2.7144 3.7905 1.2196 H 0 0 0 0 0 0 1.9500 2.1779 2.9575 H 0 0 0 0 0 0 -0.3226 1.1969 2.8332 H 0 0 0 0 0 0 -9.7166 2.4267 2.0460 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC02058150 > 100.113 > 4.64621e-05 > 1 > ZINC02058150-165 $$$$ ZINC02068720 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 3.8324 -2.2227 -8.1812 C 0 0 0 0 0 0 4.3749 -1.2061 -7.3390 C 0 0 0 0 0 0 4.3839 -1.5542 -6.0120 C 0 0 0 0 0 0 3.7192 -3.1528 -5.7726 S 0 0 0 0 0 0 3.4353 -3.3339 -7.4839 C 0 0 0 0 0 0 4.8555 -0.7613 -4.8877 C 0 0 0 0 0 0 4.8256 -1.1275 -3.6717 N 0 0 0 0 0 0 5.3398 -0.1520 -2.7681 N 0 0 0 0 0 0 4.4375 0.2208 -1.9189 C 0 0 0 0 0 0 4.7729 1.1465 -0.9583 N 0 0 0 0 0 0 3.8387 1.5558 -0.0987 C 0 0 0 0 0 0 4.0749 2.3840 0.7800 O 0 0 0 0 0 0 2.4686 0.9152 -0.2913 C 0 0 2 0 0 0 2.2465 0.3296 0.6014 H 0 0 0 0 0 0 2.6904 -0.2065 -1.6937 S 0 0 0 0 0 0 1.3857 1.9878 -0.5384 C 0 0 0 0 0 0 -0.0249 1.4215 -0.4503 C 0 0 0 0 0 0 -0.2370 0.5074 0.3752 O 0 0 0 0 0 0 3.7496 -2.1011 -9.2517 H 0 0 0 0 0 0 4.7305 -0.2634 -7.7284 H 0 0 0 0 0 0 2.9867 -4.2428 -7.8575 H 0 0 0 0 0 0 5.2547 0.2218 -5.1572 H 0 0 0 0 0 0 5.7044 1.5158 -0.9051 H 0 0 0 0 0 0 1.5228 2.4583 -1.5115 H 0 0 0 0 0 0 1.4517 2.7782 0.2088 H 0 0 0 0 0 0 -0.8791 1.9405 -1.1992 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC02068720 > 13_R_15_11_16_14 > -32.1527 > 6.03655e-05 > 1 > 13_R_15_11_16_14 > 13_R_15_11_16_14 > ZINC02068720-166 $$$$ ZINC02080513 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.9925 2.0368 0.4124 C 0 0 0 0 0 0 -0.2126 1.3561 0.6722 C 0 0 0 0 0 0 -1.4317 2.0675 0.7951 C 0 0 0 0 0 0 -1.4086 3.4713 0.6562 C 0 0 0 0 0 0 -0.2020 4.1481 0.3950 C 0 0 0 0 0 0 1.0133 3.4392 0.2719 C 0 0 0 0 0 0 2.2949 4.0989 -0.0354 C 0 0 0 0 0 0 2.4931 5.2462 -0.7161 C 0 0 0 0 0 0 3.7773 5.8646 -0.9381 C 0 0 0 0 0 0 4.8961 5.5183 -0.5668 O 0 0 0 0 0 0 3.4890 6.9434 -1.6652 N 0 0 0 0 0 0 2.1876 7.0685 -1.9328 C 0 0 0 0 0 0 1.6652 7.9612 -2.5883 O 0 0 0 0 0 0 1.5685 6.0401 -1.3604 N 0 0 0 0 0 0 -3.2074 4.6187 0.8417 I 0 0 0 0 0 0 -2.6477 1.4714 1.0453 O 0 0 0 0 0 0 -2.6898 0.0494 1.1738 C 0 0 0 0 0 0 -4.1129 -0.4675 1.4096 C 0 0 0 0 0 0 -5.0626 0.1458 0.8741 O 0 0 0 0 0 0 1.9044 1.4658 0.3153 H 0 0 0 0 0 0 -0.1792 0.2821 0.7715 H 0 0 0 0 0 0 -0.2314 5.2230 0.3198 H 0 0 0 0 0 0 3.1683 3.6190 0.3868 H 0 0 0 0 0 0 4.1820 7.5950 -1.9884 H 0 0 0 0 0 0 0.5836 5.8324 -1.4145 H 0 0 0 0 0 0 -2.3187 -0.4257 0.2655 H 0 0 0 0 0 0 -2.0651 -0.2699 2.0091 H 0 0 0 0 0 0 -4.2209 -1.5059 2.0997 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC02080513 > 2.07 > 0.000113757 > 1 > ZINC02080513-167 $$$$ ZINC02135018 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.5797 2.5646 -0.9951 C 0 0 0 0 0 0 -3.8571 3.5241 -0.0063 C 0 0 0 0 0 0 -2.8856 3.8389 0.9618 C 0 0 0 0 0 0 -1.6212 3.1986 0.9473 C 0 0 0 0 0 0 -1.3416 2.2307 -0.0530 C 0 0 0 0 0 0 -2.3285 1.9226 -1.0129 C 0 0 0 0 0 0 -0.0464 1.5323 -0.1146 C 0 0 0 0 0 0 1.1265 2.2211 -0.4923 C 0 0 0 0 0 0 2.3677 1.5577 -0.5337 C 0 0 0 0 0 0 2.4496 0.1906 -0.2014 C 0 0 0 0 0 0 1.2820 -0.5058 0.1701 C 0 0 0 0 0 0 0.0430 0.1620 0.2094 C 0 0 0 0 0 0 3.7935 -0.5269 -0.2328 C 0 0 0 0 0 0 4.1275 -1.2255 -1.5579 C 0 0 0 0 0 0 3.3770 -1.1403 -2.5395 O 0 0 0 0 0 0 5.4725 -2.0129 -1.5545 C 0 0 0 0 0 0 6.2439 -1.7718 -0.5945 O 0 0 0 0 0 0 -0.6006 3.4517 1.9091 N 0 0 0 0 0 0 -0.5302 4.3659 2.8892 C 0 0 0 0 0 0 -1.3857 5.2043 3.1642 O 0 0 0 0 0 0 -4.3234 2.3200 -1.7396 H 0 0 0 0 0 0 -4.8167 4.0194 0.0144 H 0 0 0 0 0 0 -3.1417 4.5731 1.7094 H 0 0 0 0 0 0 -2.1156 1.1867 -1.7754 H 0 0 0 0 0 0 1.0737 3.2666 -0.7599 H 0 0 0 0 0 0 3.2572 2.0935 -0.8332 H 0 0 0 0 0 0 1.3365 -1.5571 0.4149 H 0 0 0 0 0 0 -0.8454 -0.3834 0.4922 H 0 0 0 0 0 0 4.5942 0.1806 -0.0196 H 0 0 0 0 0 0 3.8295 -1.2768 0.5569 H 0 0 0 0 0 0 0.2107 2.8570 1.8143 H 0 0 0 0 0 0 0.4243 4.2659 3.4287 H 0 0 0 0 0 0 5.6626 -2.8282 -2.4864 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC02135018 > 50.5866 > 0.000113374 > 1 > ZINC02135018-168 $$$$ ZINC02135102 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -4.1325 -2.0876 4.6290 C 0 0 0 0 0 0 -5.4829 -1.9781 5.0004 C 0 0 0 0 0 0 -6.4029 -1.3811 4.1197 C 0 0 0 0 0 0 -5.9858 -0.8894 2.8593 C 0 0 0 0 0 0 -4.6209 -1.0046 2.4775 C 0 0 0 0 0 0 -3.7110 -1.6027 3.3777 C 0 0 0 0 0 0 -4.1031 -0.5217 1.1809 C 0 0 0 0 0 0 -4.6416 -0.9801 -0.0420 C 0 0 0 0 0 0 -4.1183 -0.5383 -1.2727 C 0 0 0 0 0 0 -3.0409 0.3665 -1.2955 C 0 0 0 0 0 0 -2.4874 0.8311 -0.0858 C 0 0 0 0 0 0 -3.0241 0.3889 1.1416 C 0 0 0 0 0 0 -1.3250 1.8172 -0.1041 C 0 0 0 0 0 0 0.0519 1.2094 0.1999 C 0 0 0 0 0 0 0.1928 -0.0042 0.4053 O 0 0 0 0 0 0 1.2265 2.2338 0.2117 C 0 0 0 0 0 0 1.0013 3.3319 -0.3523 O 0 0 0 0 0 0 -6.9063 -0.2800 2.0030 N 0 0 0 0 0 0 -8.0911 0.0072 2.0293 C 0 0 0 0 0 0 -9.6514 0.3210 1.9661 S 0 0 0 0 0 0 -3.4164 -2.5408 5.2990 H 0 0 0 0 0 0 -5.8117 -2.3469 5.9606 H 0 0 0 0 0 0 -7.4352 -1.2989 4.4245 H 0 0 0 0 0 0 -2.6705 -1.6923 3.0969 H 0 0 0 0 0 0 -5.4611 -1.6829 -0.0322 H 0 0 0 0 0 0 -4.5375 -0.8996 -2.1995 H 0 0 0 0 0 0 -2.6333 0.6983 -2.2396 H 0 0 0 0 0 0 -2.5908 0.7438 2.0657 H 0 0 0 0 0 0 -1.5067 2.6090 0.6217 H 0 0 0 0 0 0 -1.2664 2.3019 -1.0782 H 0 0 0 0 0 0 2.2791 1.8919 0.7992 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 18 19 2 0 0 0 19 20 2 0 0 0 M CHG 1 31 -1 M END > ZINC02135102 > 59.3479 > 0.000101206 > 1 > ZINC02135102-169 $$$$ ZINC02140418 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -2.0640 1.3355 1.5802 C 0 0 0 0 0 0 -0.6536 1.9280 1.3120 C 0 0 2 0 0 0 0.0938 1.1403 0.1473 C 0 0 2 0 0 0 0.0375 0.0863 0.4142 H 0 0 0 0 0 0 1.6203 1.4724 0.0584 C 0 0 2 0 0 0 1.7599 2.5481 0.1483 H 0 0 0 0 0 0 2.2693 1.1416 -1.2813 C 0 0 0 0 0 0 3.6487 1.3595 -1.5045 C 0 0 0 0 0 0 4.2330 1.0539 -2.7478 C 0 0 0 0 0 0 3.4333 0.5575 -3.7924 C 0 0 0 0 0 0 2.0491 0.3987 -3.5950 C 0 0 0 0 0 0 1.4596 0.7058 -2.3513 C 0 0 0 0 0 0 0.0936 0.6344 -2.2684 O 0 0 0 0 0 0 -0.6184 1.1456 -1.2357 C 0 0 0 0 0 0 -1.8251 1.3463 -1.3680 O 0 0 0 0 0 0 2.2897 0.9006 1.3039 C 0 0 0 0 0 0 1.7557 0.9824 2.5203 C 0 0 0 0 0 0 2.4600 0.3622 3.5334 N 0 0 0 0 0 0 2.1693 0.3651 4.4976 H 0 0 0 0 0 0 3.6072 -0.2878 3.1308 C 0 0 0 0 0 0 4.4019 -0.9183 3.8240 O 0 0 0 0 0 0 3.7643 -0.0701 1.3464 S 0 0 0 0 0 0 0.2153 1.7168 2.9228 S 0 0 0 0 0 0 -0.8500 3.4260 0.9498 C 0 0 0 0 0 0 -1.6178 4.0889 1.6820 O 0 0 0 0 0 0 -2.0498 0.2472 1.5938 H 0 0 0 0 0 0 -2.4514 1.6758 2.5412 H 0 0 0 0 0 0 -2.8011 1.6573 0.8449 H 0 0 0 0 0 0 4.2660 1.7676 -0.7180 H 0 0 0 0 0 0 5.2905 1.2123 -2.9003 H 0 0 0 0 0 0 3.8726 0.3297 -4.7520 H 0 0 0 0 0 0 1.4244 0.0656 -4.4104 H 0 0 0 0 0 0 -0.2014 3.9094 -0.0044 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 16 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 24 25 2 0 0 0 24 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC02140418 > 2_R_23_24_3_1 > 3_R_2_14_5_4 > 5_R_16_7_3_6 > 4.83854 > 0.000133979 > 1 > 2_R_23_24_3_1 > 3_R_2_14_5_4 > 5_R_16_7_3_6 > 2_R_23_24_3_1 > 3_R_2_14_5_4 > 5_R_16_7_3_6 > ZINC02140418-170 $$$$ ZINC02149881 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.7485 3.1607 -2.1058 C 0 0 0 0 0 0 0.8027 2.6431 -1.0389 C 0 0 0 0 0 0 -0.4563 2.1238 -1.4101 C 0 0 0 0 0 0 -1.3471 1.6405 -0.4317 C 0 0 0 0 0 0 -0.9705 1.6610 0.9262 C 0 0 0 0 0 0 0.2838 2.1766 1.3032 C 0 0 0 0 0 0 1.1702 2.6700 0.3264 C 0 0 0 0 0 0 2.7022 3.3016 0.8186 Cl 0 0 0 0 0 0 -2.5634 1.1425 -0.8182 O 0 0 0 0 0 0 -3.6839 1.8263 -0.4156 C 0 0 0 0 0 0 -3.8740 3.1559 -0.8562 C 0 0 0 0 0 0 -5.0144 3.8845 -0.4690 C 0 0 0 0 0 0 -5.9790 3.2884 0.3649 C 0 0 0 0 0 0 -5.8025 1.9656 0.8074 C 0 0 0 0 0 0 -4.6673 1.2281 0.4118 C 0 0 0 0 0 0 -4.5124 -0.4663 1.0040 S 0 0 0 0 0 0 -4.1796 -1.2434 -0.1997 O 0 0 0 0 0 0 -3.4394 -0.3806 2.0072 O 0 0 0 0 0 0 -7.0678 3.9784 0.7310 N 0 0 0 0 0 0 1.9748 4.2129 -1.9322 H 0 0 0 0 0 0 2.6825 2.5986 -2.0857 H 0 0 0 0 0 0 1.3169 3.0652 -3.1022 H 0 0 0 0 0 0 -0.7542 2.0873 -2.4471 H 0 0 0 0 0 0 -1.6450 1.2717 1.6763 H 0 0 0 0 0 0 0.5636 2.1860 2.3457 H 0 0 0 0 0 0 -3.1356 3.6162 -1.4939 H 0 0 0 0 0 0 -5.1351 4.9001 -0.8138 H 0 0 0 0 0 0 -6.5286 1.4912 1.4502 H 0 0 0 0 0 0 -7.3488 4.7796 0.1886 H 0 0 0 0 0 0 -7.8217 3.4614 1.1617 H 0 0 0 0 0 0 -5.8371 -0.7757 1.5684 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 31 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC02149881 > 11.0113 > 0.000113367 > 1 > ZINC02149881-171 $$$$ ZINC02153964 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.2600 -5.0196 -0.2584 C 0 0 0 0 0 0 0.0921 -4.4938 0.9934 C 0 0 0 0 0 0 -0.1563 -3.1393 1.2717 C 0 0 0 0 0 0 -0.7441 -2.2831 0.3117 C 0 0 0 0 0 0 -1.1150 -2.8151 -0.9713 C 0 0 0 0 0 0 -0.8590 -4.1863 -1.2199 C 0 0 0 0 0 0 -1.7675 -2.0227 -2.0938 C 0 0 0 0 0 0 -1.7555 -0.7721 -2.0831 O 0 0 0 0 0 0 -0.9552 -0.9634 0.7458 N 0 0 0 0 0 0 -0.1820 -0.0191 0.3087 C 0 0 0 0 0 0 0.8604 -0.2290 -0.5703 N 0 0 0 0 0 0 1.6368 0.7908 -0.9267 C 0 0 0 0 0 0 2.5972 0.6586 -1.6863 O 0 0 0 0 0 0 1.2290 2.0314 -0.2862 C 0 0 0 0 0 0 1.8779 3.1979 -0.4829 C 0 0 0 0 0 0 1.6426 4.5028 0.0518 C 0 0 0 0 0 0 2.2519 5.7061 -0.1772 C 0 0 0 0 0 0 1.5841 6.6642 0.6356 C 0 0 0 0 0 0 0.6122 5.9754 1.3028 C 0 0 0 0 0 0 0.6372 4.6603 0.9591 O 0 0 0 0 0 0 -0.1906 1.7319 0.7222 S 0 0 0 0 0 0 -0.0815 -6.0596 -0.4861 H 0 0 0 0 0 0 0.5436 -5.1271 1.7415 H 0 0 0 0 0 0 0.1058 -2.7477 2.2433 H 0 0 0 0 0 0 -1.1331 -4.6034 -2.1788 H 0 0 0 0 0 0 0.9308 -1.1183 -1.0376 H 0 0 0 0 0 0 2.7260 3.1601 -1.1522 H 0 0 0 0 0 0 3.0771 5.8735 -0.8536 H 0 0 0 0 0 0 1.7856 7.7219 0.7182 H 0 0 0 0 0 0 -0.1487 6.2465 2.0201 H 0 0 0 0 0 0 -2.2644 -2.6543 -3.0541 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 9 10 2 0 0 0 10 21 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC02153964 > 1.52265 > 6.10098e-05 > 1 > ZINC02153964-172 $$$$ ZINC02156173 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.4517 3.1832 -1.0638 C 0 0 0 0 0 0 -4.0798 2.7224 0.1026 C 0 0 0 0 0 0 -3.4223 1.7869 0.9198 C 0 0 0 0 0 0 -2.1320 1.3011 0.6047 C 0 0 0 0 0 0 -1.4931 1.7520 -0.6010 C 0 0 0 0 0 0 -2.1793 2.6939 -1.4095 C 0 0 0 0 0 0 -0.1764 1.2329 -1.1460 C 0 0 0 0 0 0 -0.0011 1.1945 -2.3681 O 0 0 0 0 0 0 0.7952 0.9406 -0.2742 N 0 0 0 0 0 0 2.0848 0.4054 -0.5072 C 0 0 0 0 0 0 2.6318 -0.4099 0.5014 C 0 0 0 0 0 0 3.9158 -0.9612 0.3466 C 0 0 0 0 0 0 4.6682 -0.6954 -0.8132 C 0 0 0 0 0 0 4.1369 0.1324 -1.8330 C 0 0 0 0 0 0 2.8470 0.6861 -1.6643 C 0 0 0 0 0 0 4.9023 0.4355 -3.0558 N 0 3 0 0 0 0 4.6764 1.4994 -3.6260 O 0 0 0 0 0 0 5.7190 -0.3843 -3.4640 O 0 5 0 0 0 0 5.9105 -1.2288 -0.9111 F 0 0 0 0 0 0 -1.5339 0.3283 1.5882 C 0 0 0 0 0 0 -0.3483 0.4869 1.9569 O 0 0 0 0 0 0 -3.9491 3.8972 -1.7026 H 0 0 0 0 0 0 -5.0621 3.0784 0.3738 H 0 0 0 0 0 0 -3.9029 1.4277 1.8196 H 0 0 0 0 0 0 -1.7241 3.0382 -2.3272 H 0 0 0 0 0 0 0.4317 0.8564 0.6971 H 0 0 0 0 0 0 2.0563 -0.6171 1.3960 H 0 0 0 0 0 0 4.3267 -1.5879 1.1236 H 0 0 0 0 0 0 2.4496 1.3280 -2.4366 H 0 0 0 0 0 0 -2.2593 -0.5752 2.0506 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 M CHG 3 16 1 18 -1 30 -1 M END > ZINC02156173 > -14.4604 > 7.24272e-05 > 1 > ZINC02156173-173 $$$$ ZINC02165018 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.0852 7.5721 -1.0658 C 0 0 0 0 0 0 1.0905 6.2073 -1.4180 C 0 0 0 0 0 0 2.0870 5.3500 -0.9035 C 0 0 0 0 0 0 3.0886 5.8634 -0.0468 C 0 0 0 0 0 0 3.0799 7.2244 0.3091 C 0 0 0 0 0 0 2.0795 8.0698 -0.2003 C 0 0 0 0 0 0 2.1138 9.7942 0.2730 S 0 0 0 0 0 0 3.3800 10.2659 -0.3072 O 0 0 0 0 0 0 0.9005 10.3595 -0.3383 O 0 0 0 0 0 0 4.0489 5.0512 0.4216 N 0 0 0 0 0 0 2.0859 4.0187 -1.2353 O 0 0 0 0 0 0 1.1210 3.2405 -0.6485 C 0 0 0 0 0 0 1.0648 3.1048 0.7562 C 0 0 0 0 0 0 0.0759 2.2990 1.3530 C 0 0 0 0 0 0 -0.8578 1.6205 0.5472 C 0 0 0 0 0 0 -0.8029 1.7487 -0.8536 C 0 0 0 0 0 0 0.1844 2.5552 -1.4524 C 0 0 0 0 0 0 0.2349 2.6955 -3.1732 Cl 0 0 0 0 0 0 -2.0661 0.6277 1.2752 Cl 0 0 0 0 0 0 0.3327 8.2480 -1.4455 H 0 0 0 0 0 0 0.3311 5.8204 -2.0799 H 0 0 0 0 0 0 3.8182 7.6610 0.9661 H 0 0 0 0 0 0 4.2066 4.2165 -0.1230 H 0 0 0 0 0 0 4.8895 5.5046 0.7485 H 0 0 0 0 0 0 1.7799 3.6285 1.3755 H 0 0 0 0 0 0 0.0339 2.2050 2.4283 H 0 0 0 0 0 0 -1.5189 1.2285 -1.4714 H 0 0 0 0 0 0 2.0981 9.7324 1.7423 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 28 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 M CHG 1 28 -1 M END > ZINC02165018 > -3.64253 > 0.000101143 > 1 > ZINC02165018-174 $$$$ ZINC02165021 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.5682 -0.5114 -3.5269 C 0 0 0 0 0 0 1.8727 0.8541 -3.6844 C 0 0 0 0 0 0 1.6692 1.7441 -2.6118 C 0 0 0 0 0 0 1.1559 1.2752 -1.3857 C 0 0 0 0 0 0 0.8334 -0.0919 -1.2298 C 0 0 0 0 0 0 1.0553 -0.9807 -2.3027 C 0 0 0 0 0 0 0.3372 -0.5583 -0.0389 O 0 0 0 0 0 0 -0.9939 -0.8920 -0.0011 C 0 0 0 0 0 0 -1.9409 0.1533 0.0873 C 0 0 0 0 0 0 -3.3200 -0.1232 0.1413 C 0 0 0 0 0 0 -3.7705 -1.4557 0.1075 C 0 0 0 0 0 0 -2.8399 -2.5051 0.0218 C 0 0 0 0 0 0 -1.4580 -2.2349 -0.0183 C 0 0 0 0 0 0 -0.3898 -3.6820 -0.1208 S 0 0 0 0 0 0 -0.4558 -4.0366 -1.5476 O 0 0 0 0 0 0 0.9348 -3.2395 0.3382 O 0 0 0 0 0 0 -5.0821 -1.7238 0.1653 N 0 0 0 0 0 0 0.9325 2.3958 -0.0888 Cl 0 0 0 0 0 0 1.7290 -1.2089 -4.3362 H 0 0 0 0 0 0 2.2685 1.2142 -4.6223 H 0 0 0 0 0 0 1.9100 2.7901 -2.7239 H 0 0 0 0 0 0 0.8392 -2.0323 -2.1806 H 0 0 0 0 0 0 -1.6030 1.1769 0.1166 H 0 0 0 0 0 0 -4.0208 0.6951 0.2055 H 0 0 0 0 0 0 -3.1500 -3.5396 -0.0098 H 0 0 0 0 0 0 -5.7042 -1.0291 0.5467 H 0 0 0 0 0 0 -5.3463 -2.6822 0.3465 H 0 0 0 0 0 0 -1.0466 -4.6539 0.7691 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 28 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC02165021 > 16.4809 > 0.000114003 > 1 > ZINC02165021-175 $$$$ ZINC02188589 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -5.0382 -0.1654 0.3959 C 0 0 0 0 0 0 -4.7834 1.1475 0.2388 C 0 0 0 0 0 0 -5.8608 2.1525 0.1320 C 0 0 0 0 0 0 -5.7153 3.4306 0.7210 C 0 0 0 0 0 0 -6.7477 4.3853 0.6323 C 0 0 0 0 0 0 -7.9415 4.0710 -0.0424 C 0 0 0 0 0 0 -8.1010 2.8018 -0.6281 C 0 0 0 0 0 0 -7.0676 1.8483 -0.5385 C 0 0 0 0 0 0 -9.2101 5.2352 -0.1473 Cl 0 0 0 0 0 0 -3.4895 1.6579 0.1139 N 0 0 0 0 0 0 -2.3851 0.8747 0.1804 N 0 0 0 0 0 0 -1.3168 1.5902 0.0666 C 0 0 0 0 0 0 -0.0865 0.9779 0.0963 N 0 0 0 0 0 0 1.0115 1.7284 -0.0138 C 0 0 0 0 0 0 2.1419 1.2435 -0.0095 O 0 0 0 0 0 0 0.7499 3.2263 -0.1298 C 0 0 2 0 0 0 1.1397 3.6978 0.7730 H 0 0 0 0 0 0 -1.0533 3.3709 -0.1366 S 0 0 0 0 0 0 1.4086 3.8225 -1.3914 C 0 0 0 0 0 0 1.3620 5.3450 -1.4020 C 0 0 0 0 0 0 1.3767 5.9389 -0.3022 O 0 0 0 0 0 0 -6.0471 -0.5385 0.4789 H 0 0 0 0 0 0 -4.2410 -0.8917 0.4489 H 0 0 0 0 0 0 -4.8104 3.6833 1.2550 H 0 0 0 0 0 0 -6.6232 5.3584 1.0842 H 0 0 0 0 0 0 -9.0159 2.5612 -1.1485 H 0 0 0 0 0 0 -7.1994 0.8821 -1.0023 H 0 0 0 0 0 0 -3.3301 2.6472 -0.0727 H 0 0 0 0 0 0 -0.0120 -0.0197 0.1811 H 0 0 0 0 0 0 2.4590 3.5379 -1.4454 H 0 0 0 0 0 0 0.9295 3.4441 -2.2940 H 0 0 0 0 0 0 1.3219 5.8908 -2.5240 O 0 5 0 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC02188589 > 16_R_18_14_19_17 > -49.9326 > 0.00012169 > 1 > 16_R_18_14_19_17 > 16_R_18_14_19_17 > ZINC02188589-176 $$$$ ZINC02206341 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 4.0192 2.7221 -0.8532 C 0 0 0 0 0 0 5.3147 3.2635 -0.9558 C 0 0 0 0 0 0 6.4024 2.6075 -0.3497 C 0 0 0 0 0 0 6.1902 1.4102 0.3564 C 0 0 0 0 0 0 4.8917 0.8735 0.4574 C 0 0 0 0 0 0 3.7915 1.5186 -0.1481 C 0 0 0 0 0 0 2.4546 0.9168 0.0235 C 0 0 0 0 0 0 1.2355 1.4972 -0.0029 C 0 0 0 0 0 0 0.8402 2.9856 -0.1746 C 0 0 0 0 0 0 0.7242 3.4128 -1.3410 O 0 0 0 0 0 0 -0.2453 0.5369 0.2201 S 0 0 0 0 0 0 -0.2732 0.4982 2.0535 C 0 0 0 0 0 0 -0.7213 -0.5047 2.7501 N 0 0 0 0 0 0 -0.7479 -0.4420 4.1449 C 0 0 0 0 0 0 -1.0866 -1.3838 4.8602 O 0 0 0 0 0 0 -0.3754 0.8907 4.8302 C 0 0 0 0 0 0 0.6172 1.7053 3.9933 C 0 0 0 0 0 0 0.2120 1.6703 2.6078 N 0 0 0 0 0 0 7.6595 3.1276 -0.4436 O 0 0 0 0 0 0 3.2071 3.2381 -1.3415 H 0 0 0 0 0 0 5.4502 4.1830 -1.5045 H 0 0 0 0 0 0 7.0204 0.9054 0.8268 H 0 0 0 0 0 0 4.7376 -0.0393 1.0130 H 0 0 0 0 0 0 2.4621 -0.1508 0.1786 H 0 0 0 0 0 0 0.0298 0.7015 5.8243 H 0 0 0 0 0 0 -1.2964 1.4586 4.9645 H 0 0 0 0 0 0 1.6231 1.2924 4.0759 H 0 0 0 0 0 0 0.6576 2.7409 4.3310 H 0 0 0 0 0 0 0.4560 2.4855 1.9930 H 0 0 0 0 0 0 7.6658 3.9533 -0.9010 H 0 0 0 0 0 0 0.6574 3.5957 0.9043 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 11 12 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC02206341 > -31.4963 > 8.27589e-05 > 1 > ZINC02206341-177 $$$$ ZINC02208617 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.1433 2.0337 2.3938 C 0 0 0 0 0 0 -0.5925 1.5380 1.2855 O 0 0 0 0 0 0 -1.8544 1.0358 1.5170 C 0 0 0 0 0 0 -2.4746 0.9905 2.7898 C 0 0 0 0 0 0 -3.7707 0.4584 2.9328 C 0 0 0 0 0 0 -4.4700 -0.0348 1.8143 C 0 0 0 0 0 0 -3.8542 0.0067 0.5454 C 0 0 0 0 0 0 -2.5586 0.5389 0.4032 C 0 0 0 0 0 0 -5.7045 -0.5366 1.9949 N 0 0 0 0 0 0 -6.5636 -1.2231 1.0307 C 0 0 1 0 0 0 -6.0099 -1.9994 0.5013 H 0 0 0 0 0 0 -7.7867 -1.8857 1.6824 C 0 0 0 0 0 0 -7.6492 -2.4854 2.7529 O 0 0 0 0 0 0 -8.9508 -1.6603 1.0457 N 0 0 0 0 0 0 -8.8854 -0.7098 0.1060 C 0 0 0 0 0 0 -9.8470 -0.2386 -0.5058 O 0 0 0 0 0 0 -7.2790 -0.0783 -0.1569 S 0 0 0 0 0 0 -10.1972 -2.3370 1.4178 C 0 0 0 0 0 0 -10.3259 -3.6439 0.6336 C 0 0 0 0 0 0 -9.4035 -3.9452 -0.1607 O 0 0 0 0 0 0 -0.3659 2.8749 2.8658 H 0 0 0 0 0 0 1.1153 2.3875 2.0506 H 0 0 0 0 0 0 0.3196 1.2538 3.1359 H 0 0 0 0 0 0 -1.9794 1.3571 3.6748 H 0 0 0 0 0 0 -4.2246 0.4351 3.9125 H 0 0 0 0 0 0 -4.3613 -0.3690 -0.3302 H 0 0 0 0 0 0 -2.0987 0.5645 -0.5734 H 0 0 0 0 0 0 -5.9714 -0.7902 2.9405 H 0 0 0 0 0 0 -10.2252 -2.5673 2.4828 H 0 0 0 0 0 0 -11.0705 -1.7195 1.2071 H 0 0 0 0 0 0 -11.3494 -4.3232 0.8507 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC02208617 > 10_R_17_9_12_11 > -38.6078 > 7.00872e-05 > 1 > 10_R_17_9_12_11 > 10_R_17_9_12_11 > ZINC02208617-178 $$$$ ZINC02209948 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 3.5069 3.1549 0.1017 C 0 0 0 0 0 0 4.2122 1.9358 -0.0271 C 0 0 0 0 0 0 3.5092 0.7172 -0.1269 C 0 0 0 0 0 0 2.1054 0.7750 -0.1206 C 0 0 0 0 0 0 1.3890 1.9620 -0.0415 C 0 0 0 0 0 0 2.0938 3.1770 0.1093 C 0 0 0 0 0 0 -0.0493 1.6005 -0.0566 C 0 0 0 0 0 0 -1.1906 2.3465 -0.0737 C 0 0 0 0 0 0 -1.2824 3.8022 -0.2504 C 0 0 0 0 0 0 -0.4156 4.5087 -0.7672 O 0 0 0 0 0 0 -2.4913 4.2851 0.0974 N 0 0 0 0 0 0 -3.4366 3.3627 0.2365 C 0 0 0 0 0 0 -4.6394 3.5801 0.3994 O 0 0 0 0 0 0 -2.8508 1.7454 0.0844 S 0 0 0 0 0 0 -2.7601 5.7248 0.2102 C 0 0 0 0 0 0 -2.3779 6.2120 1.6091 C 0 0 0 0 0 0 -1.9185 5.3717 2.4186 O 0 0 0 0 0 0 -0.0580 0.1311 -0.0499 C 0 0 0 0 0 0 -1.0049 -0.6509 -0.0162 O 0 0 0 0 0 0 1.2095 -0.2859 -0.1269 N 0 0 0 0 0 0 4.0486 4.0835 0.2121 H 0 0 0 0 0 0 5.2923 1.9381 -0.0227 H 0 0 0 0 0 0 4.0360 -0.2233 -0.1889 H 0 0 0 0 0 0 1.6001 4.1222 0.2652 H 0 0 0 0 0 0 -2.1956 6.2990 -0.5244 H 0 0 0 0 0 0 -3.8116 5.9581 0.0423 H 0 0 0 0 0 0 1.4844 -1.2535 -0.1396 H 0 0 0 0 0 0 -2.5456 7.4263 1.8401 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC02209948 > -42.1084 > 0.00012556 > 1 > ZINC02209948-179 $$$$ ZINC02211930 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 1.3331 5.8463 -0.3738 C 0 0 0 0 0 0 2.4897 5.0539 -0.4750 C 0 0 0 0 0 0 2.4407 3.6607 -0.2566 C 0 0 0 0 0 0 1.1996 3.0428 0.0794 C 0 0 0 0 0 0 0.0461 3.8552 0.1810 C 0 0 0 0 0 0 0.1069 5.2425 -0.0406 C 0 0 0 0 0 0 -1.0656 6.0218 0.0431 N 0 0 0 0 0 0 -1.4950 6.8004 1.0629 C 0 0 0 0 0 0 -2.6557 7.3872 0.7193 N 0 0 0 0 0 0 -2.9792 6.9492 -0.5578 N 0 0 0 0 0 0 -1.9987 6.1180 -0.9131 C 0 0 0 0 0 0 -1.9231 5.2414 -2.4997 S 0 0 0 0 0 0 -0.8573 7.0240 2.3748 C 0 0 0 0 0 0 -1.4958 7.8280 3.3562 C 0 0 0 0 0 0 -0.9574 8.0513 4.5810 N 0 0 0 0 0 0 0.2288 7.4514 4.8306 C 0 0 0 0 0 0 0.8751 6.6503 3.8647 C 0 0 0 0 0 0 0.3411 6.4437 2.6409 N 0 0 0 0 0 0 1.0284 1.5647 0.3272 C 0 0 0 0 0 0 2.0069 0.8496 0.6253 O 0 0 0 0 0 0 3.9363 2.8113 -0.4665 Cl 0 0 0 0 0 0 1.3913 6.9100 -0.5481 H 0 0 0 0 0 0 3.4320 5.5127 -0.7323 H 0 0 0 0 0 0 -0.8965 3.3916 0.4378 H 0 0 0 0 0 0 -1.1703 4.2295 -2.0515 H 0 0 0 0 0 0 -2.4497 8.2982 3.1663 H 0 0 0 0 0 0 0.6671 7.6117 5.8046 H 0 0 0 0 0 0 1.8231 6.1766 4.0738 H 0 0 0 0 0 0 -0.1318 1.0980 0.2550 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC02211930 > 53.478 > 7.05991e-05 > 1 > ZINC02211930-180 $$$$ ZINC02213196 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 2.4613 1.4306 -0.5687 C 0 0 0 0 0 0 1.2401 2.0897 -0.3240 C 0 0 0 0 0 0 0.0817 1.3545 0.0118 C 0 0 0 0 0 0 0.1601 -0.0509 0.1068 C 0 0 0 0 0 0 1.3792 -0.7126 -0.1389 C 0 0 0 0 0 0 2.5311 0.0272 -0.4808 C 0 0 0 0 0 0 1.4385 -2.1203 -0.0798 N 0 0 0 0 0 0 1.8451 -2.9109 0.9396 C 0 0 0 0 0 0 1.7498 -4.2012 0.5699 N 0 0 0 0 0 0 1.2529 -4.2252 -0.7265 N 0 0 0 0 0 0 1.0693 -2.9482 -1.0651 C 0 0 0 0 0 0 0.4179 -2.3943 -2.6650 S 0 0 0 0 0 0 2.3269 -2.5075 2.2745 C 0 0 0 0 0 0 2.6120 -3.4880 3.2617 C 0 0 0 0 0 0 3.0409 -3.1672 4.5080 N 0 0 0 0 0 0 3.1724 -1.8474 4.7727 C 0 0 0 0 0 0 2.8933 -0.8621 3.8012 C 0 0 0 0 0 0 2.4818 -1.1888 2.5567 N 0 0 0 0 0 0 -1.2234 2.0556 0.2606 C 0 0 0 0 0 0 -2.2303 1.3614 0.5232 O 0 0 0 0 0 0 3.3382 2.0056 -0.8249 H 0 0 0 0 0 0 1.1736 3.1669 -0.3921 H 0 0 0 0 0 0 -0.7302 -0.6068 0.3665 H 0 0 0 0 0 0 3.4663 -0.4771 -0.6716 H 0 0 0 0 0 0 0.0708 -1.1733 -2.2406 H 0 0 0 0 0 0 2.4939 -4.5425 3.0591 H 0 0 0 0 0 0 3.5039 -1.5739 5.7635 H 0 0 0 0 0 0 3.0027 0.1895 4.0223 H 0 0 0 0 0 0 -1.2568 3.3038 0.1875 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC02213196 > 40.7538 > 5.687e-05 > 1 > ZINC02213196-181 $$$$ ZINC02213436 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.5747 0.1884 0.1286 C 0 0 0 0 0 0 -1.3834 -0.5662 0.2336 C 0 0 0 0 0 0 -0.1782 0.1308 0.0538 C 0 0 0 0 0 0 -0.1218 1.4846 -0.2090 C 0 0 0 0 0 0 -1.2915 2.2545 -0.3073 C 0 0 0 0 0 0 -2.5229 1.5812 -0.1329 C 0 0 0 0 0 0 -4.0427 2.5211 -0.1909 S 0 0 0 0 0 0 -3.7703 3.8567 -0.7478 O 0 0 0 0 0 0 -5.1233 1.6830 -0.7317 O 0 0 0 0 0 0 -4.3946 2.7529 1.4729 N 0 0 0 0 0 0 -3.5886 3.3601 2.3637 C 0 0 0 0 0 0 -3.3668 4.7499 2.2431 C 0 0 0 0 0 0 -2.5202 5.4222 3.1430 C 0 0 0 0 0 0 -1.8871 4.7083 4.1746 C 0 0 0 0 0 0 -2.1049 3.3235 4.3045 C 0 0 0 0 0 0 -2.9541 2.6284 3.4127 C 0 0 0 0 0 0 -3.1360 1.1370 3.5992 C 0 0 0 0 0 0 -3.9479 0.5357 2.8564 O 0 0 0 0 0 0 -2.2543 7.1202 2.9808 Cl 0 0 0 0 0 0 1.1842 1.8688 -0.3256 O 0 0 0 0 0 0 1.9840 0.7721 -0.1284 C 0 0 0 0 0 0 3.2112 0.7610 -0.1609 O 0 0 0 0 0 0 1.1363 -0.3010 0.0977 N 0 0 0 0 0 0 1.4679 -1.2254 0.3190 H 0 0 0 0 0 0 -3.5344 -0.2794 0.3012 H 0 0 0 0 0 0 -1.4107 -1.6198 0.4691 H 0 0 0 0 0 0 -1.2610 3.3179 -0.4908 H 0 0 0 0 0 0 -4.5363 1.8077 1.8683 H 0 0 0 0 0 0 -3.8486 5.3052 1.4518 H 0 0 0 0 0 0 -1.2351 5.2187 4.8671 H 0 0 0 0 0 0 -1.6168 2.7751 5.0980 H 0 0 0 0 0 0 -2.4557 0.5451 4.4642 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 23 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 M CHG 1 32 -1 M END > ZINC02213436 > -11.3455 > 0.000151291 > 1 > ZINC02213436-182 $$$$ ZINC02232562 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.4233 1.4769 0.3128 C 0 0 0 0 0 0 1.4547 2.4314 0.4133 C 0 0 0 0 0 0 1.1424 3.8039 0.3958 C 0 0 0 0 0 0 -0.2011 4.2057 0.2793 C 0 0 0 0 0 0 -1.2698 3.2618 0.1792 C 0 0 0 0 0 0 -0.9209 1.8911 0.1957 C 0 0 0 0 0 0 -2.4982 4.0056 0.0797 C 0 0 0 0 0 0 -2.1686 5.3345 0.1244 C 0 0 0 0 0 0 -0.8032 5.4434 0.2382 N 0 0 0 0 0 0 -0.4504 6.3924 0.2865 H 0 0 0 0 0 0 -2.9173 6.5985 0.1093 C 0 0 0 0 0 0 -4.1644 6.5414 0.0484 O 0 0 0 0 0 0 -3.7828 3.4484 -0.0111 N 0 0 0 0 0 0 -4.5653 2.5952 1.2503 S 0 0 0 0 0 0 -6.0026 2.6650 0.9496 O 0 0 0 0 0 0 -3.8776 1.2994 1.3677 O 0 0 0 0 0 0 -4.2069 3.6052 2.6869 C 0 0 0 0 0 0 -3.3315 3.1246 3.6809 C 0 0 0 0 0 0 -3.0345 3.9333 4.7973 C 0 0 0 0 0 0 -3.6039 5.2178 4.9095 C 0 0 0 0 0 0 -4.4692 5.6982 3.9064 C 0 0 0 0 0 0 -4.7759 4.8889 2.7937 C 0 0 0 0 0 0 -3.3181 5.9876 5.9859 F 0 0 0 0 0 0 0.6582 0.4222 0.3233 H 0 0 0 0 0 0 2.4828 2.1110 0.5017 H 0 0 0 0 0 0 1.9209 4.5471 0.4704 H 0 0 0 0 0 0 -1.7134 1.1622 0.1143 H 0 0 0 0 0 0 -4.4009 4.2079 -0.2849 H 0 0 0 0 0 0 -2.8882 2.1457 3.5736 H 0 0 0 0 0 0 -2.3635 3.5763 5.5636 H 0 0 0 0 0 0 -4.8843 6.6926 3.9768 H 0 0 0 0 0 0 -5.4129 5.2601 2.0022 H 0 0 0 0 0 0 -2.2569 7.6602 0.1854 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC02232562 > -32.6535 > 0.000125663 > 1 > ZINC02232562-183 $$$$ ZINC02243907 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.1040 -6.5981 3.3100 C 0 0 0 0 0 0 -4.0455 -6.9477 1.9479 C 0 0 0 0 0 0 -2.8803 -6.6898 1.2015 C 0 0 0 0 0 0 -1.7604 -6.0809 1.8117 C 0 0 0 0 0 0 -1.8219 -5.7344 3.1836 C 0 0 0 0 0 0 -2.9913 -5.9934 3.9249 C 0 0 0 0 0 0 -0.4789 -4.9983 3.9841 Cl 0 0 0 0 0 0 -0.5171 -5.7799 0.9768 C 0 0 0 0 0 0 -0.4083 -4.4389 0.3701 N 0 0 0 0 0 0 0.6706 -4.0967 -0.3358 C 0 0 0 0 0 0 1.6676 -4.7842 -0.5900 O 0 0 0 0 0 0 0.3950 -2.6966 -0.8463 C 0 0 0 0 0 0 1.1018 -2.0676 -1.6421 O 0 0 0 0 0 0 -0.7798 -2.3815 -0.3115 N 0 0 0 0 0 0 -1.2944 -3.4150 0.3758 C 0 0 0 0 0 0 -2.4215 -3.4452 0.8753 O 0 0 0 0 0 0 -1.4430 -1.0889 -0.4841 C 0 0 0 0 0 0 -1.0751 -0.1829 0.6885 C 0 0 0 0 0 0 -0.2161 -0.6058 1.4972 O 0 0 0 0 0 0 -2.8427 -7.0332 -0.1089 F 0 0 0 0 0 0 -5.0017 -6.7850 3.8801 H 0 0 0 0 0 0 -4.8964 -7.4055 1.4661 H 0 0 0 0 0 0 -3.0329 -5.7152 4.9678 H 0 0 0 0 0 0 -0.4572 -6.5171 0.1749 H 0 0 0 0 0 0 0.3684 -5.9608 1.5876 H 0 0 0 0 0 0 -2.5270 -1.2002 -0.5180 H 0 0 0 0 0 0 -1.1371 -0.6022 -1.4105 H 0 0 0 0 0 0 -1.6626 0.9143 0.7486 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC02243907 > -47.213 > 8.61544e-05 > 1 > ZINC02243907-184 $$$$ ZINC02253249 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 3.9988 -0.9348 -7.2008 C 0 0 0 0 0 0 3.5838 -2.1036 -7.9002 C 0 0 0 0 0 0 3.6866 -3.1093 -6.9867 C 0 0 0 0 0 0 4.1276 -2.6735 -5.7818 O 0 0 0 0 0 0 4.3150 -1.3254 -5.9242 C 0 0 0 0 0 0 4.7940 -0.6235 -4.7442 C 0 0 0 0 0 0 4.9253 -1.1405 -3.5893 N 0 0 0 0 0 0 5.4242 -0.2369 -2.5981 N 0 0 0 0 0 0 4.4946 0.1355 -1.7770 C 0 0 0 0 0 0 4.8176 0.9862 -0.7456 N 0 0 0 0 0 0 3.8483 1.4232 0.0603 C 0 0 0 0 0 0 4.0706 2.1829 1.0020 O 0 0 0 0 0 0 2.4539 0.9111 -0.2827 C 0 0 2 0 0 0 2.0815 0.3363 0.5659 H 0 0 0 0 0 0 2.7170 -0.2010 -1.6852 S 0 0 0 0 0 0 1.5102 2.0865 -0.6144 C 0 0 0 0 0 0 0.0617 1.6413 -0.7493 C 0 0 0 0 0 0 -0.3555 0.7753 0.0490 O 0 0 0 0 0 0 3.2603 -5.0471 -7.3613 Br 0 0 0 0 0 0 4.0543 0.0756 -7.5782 H 0 0 0 0 0 0 3.2550 -2.1999 -8.9240 H 0 0 0 0 0 0 5.0402 0.4303 -4.9083 H 0 0 0 0 0 0 5.7659 1.2812 -0.6007 H 0 0 0 0 0 0 1.8201 2.5851 -1.5324 H 0 0 0 0 0 0 1.5374 2.8336 0.1784 H 0 0 0 0 0 0 -0.6094 2.1961 -1.6446 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC02253249 > 13_R_15_11_16_14 > -34.7737 > 6.62074e-05 > 1 > 13_R_15_11_16_14 > 13_R_15_11_16_14 > ZINC02253249-185 $$$$ ZINC02253285 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 4.0657 -0.9512 -7.2531 C 0 0 0 0 0 0 3.6112 -2.1154 -7.9357 C 0 0 0 0 0 0 3.6341 -3.1019 -6.9957 C 0 0 0 0 0 0 4.0631 -2.6556 -5.7896 O 0 0 0 0 0 0 4.3238 -1.3231 -5.9582 C 0 0 0 0 0 0 4.8021 -0.6154 -4.7808 C 0 0 0 0 0 0 4.8957 -1.1145 -3.6146 N 0 0 0 0 0 0 5.4020 -0.2064 -2.6327 N 0 0 0 0 0 0 4.4789 0.1631 -1.8034 C 0 0 0 0 0 0 4.8091 1.0182 -0.7779 N 0 0 0 0 0 0 3.8487 1.4447 0.0439 C 0 0 0 0 0 0 4.0784 2.2087 0.9804 O 0 0 0 0 0 0 2.4552 0.9134 -0.2726 C 0 0 2 0 0 0 2.1136 0.3256 0.5800 H 0 0 0 0 0 0 2.7045 -0.1842 -1.6891 S 0 0 0 0 0 0 1.4836 2.0748 -0.5724 C 0 0 0 0 0 0 0.0372 1.6100 -0.6587 C 0 0 0 0 0 0 -0.3359 0.7210 0.1364 O 0 0 0 0 0 0 3.0806 -5.1410 -7.3305 I 0 0 0 0 0 0 4.1842 0.0446 -7.6537 H 0 0 0 0 0 0 3.3070 -2.2192 -8.9665 H 0 0 0 0 0 0 5.0852 0.4267 -4.9592 H 0 0 0 0 0 0 5.7564 1.3236 -0.6487 H 0 0 0 0 0 0 1.7554 2.5772 -1.5004 H 0 0 0 0 0 0 1.5262 2.8229 0.2188 H 0 0 0 0 0 0 -0.6783 2.1754 -1.5120 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC02253285 > 13_R_15_11_16_14 > -32.4576 > 0.000121039 > 1 > 13_R_15_11_16_14 > 13_R_15_11_16_14 > ZINC02253285-186 $$$$ ZINC02256811 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.2399 1.3308 1.2523 C 0 0 0 0 0 0 2.0835 1.2114 0.3034 C 0 0 0 0 0 0 1.2932 0.0261 0.1819 C 0 0 0 0 0 0 0.2827 0.1380 -0.7353 C 0 0 0 0 0 0 0.2686 1.7103 -1.4801 S 0 0 0 0 0 0 1.6519 2.2146 -0.5370 C 0 0 0 0 0 0 2.1915 3.5595 -0.7000 C 0 0 0 0 0 0 1.7070 4.4584 -1.4573 N 0 0 0 0 0 0 2.4296 5.6884 -1.4242 N 0 0 0 0 0 0 1.7111 6.6439 -0.9285 C 0 0 0 0 0 0 2.2521 7.9059 -0.8464 N 0 0 0 0 0 0 1.5290 8.8867 -0.3037 C 0 0 0 0 0 0 1.9571 10.0354 -0.1991 O 0 0 0 0 0 0 0.1407 8.4703 0.1694 C 0 0 1 0 0 0 -0.5926 9.0177 -0.4237 H 0 0 0 0 0 0 0.0365 6.7104 -0.2384 S 0 0 0 0 0 0 -0.0365 8.7546 1.6766 C 0 0 0 0 0 0 -1.4841 8.6195 2.1281 C 0 0 0 0 0 0 -2.3799 8.9644 1.3277 O 0 0 0 0 0 0 4.1684 1.5386 0.7200 H 0 0 0 0 0 0 3.0788 2.1369 1.9690 H 0 0 0 0 0 0 3.3881 0.4139 1.8228 H 0 0 0 0 0 0 1.4874 -0.8585 0.7712 H 0 0 0 0 0 0 -0.4608 -0.5934 -1.0156 H 0 0 0 0 0 0 3.0819 3.7728 -0.1006 H 0 0 0 0 0 0 3.1791 8.0893 -1.1839 H 0 0 0 0 0 0 0.5879 8.0886 2.2714 H 0 0 0 0 0 0 0.2702 9.7731 1.9130 H 0 0 0 0 0 0 -1.6663 8.1961 3.2888 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC02256811 > 14_S_16_12_17_15 > -30.8175 > 0.000119023 > 1 > 14_S_16_12_17_15 > 14_S_16_12_17_15 > ZINC02256811-187 $$$$ ZINC02276312 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.9128 -6.1850 0.3592 C 0 0 0 0 0 0 0.6245 -6.7736 0.4038 C 0 0 0 0 0 0 -0.5377 -5.9698 0.3835 C 0 0 0 0 0 0 -0.3733 -4.5730 0.3211 C 0 0 0 0 0 0 0.8892 -3.9974 0.2799 C 0 0 0 0 0 0 2.0585 -4.7801 0.2961 C 0 0 0 0 0 0 0.7125 -2.5599 0.2090 C 0 0 0 0 0 0 1.6716 -1.6873 0.1469 N 0 0 0 0 0 0 1.3893 -0.3405 0.0849 N 0 0 0 0 0 0 1.1791 0.3762 1.2085 C 0 0 0 0 0 0 1.3485 -0.0309 2.3595 O 0 0 0 0 0 0 0.7442 1.8008 0.9374 C 0 0 0 0 0 0 0.9184 2.0223 -0.8362 S 0 0 0 0 0 0 1.3566 0.3467 -1.0954 C 0 0 0 0 0 0 1.7144 -0.2220 -2.6273 S 0 0 0 0 0 0 -0.7678 -2.3488 0.1891 C 0 0 0 0 0 0 -1.3232 -1.2532 0.0445 O 0 0 0 0 0 0 -1.3563 -3.5579 0.2919 N 0 0 0 0 0 0 -2.7999 -3.8005 0.3141 C 0 0 0 0 0 0 -3.2453 -4.4242 1.6321 C 0 0 0 0 0 0 -3.0593 -3.7595 2.6731 O 0 0 0 0 0 0 2.7893 -6.8157 0.3793 H 0 0 0 0 0 0 0.5210 -7.8472 0.4631 H 0 0 0 0 0 0 -1.5242 -6.4125 0.4337 H 0 0 0 0 0 0 3.0340 -4.3180 0.2627 H 0 0 0 0 0 0 1.3676 2.5071 1.4842 H 0 0 0 0 0 0 -0.2957 1.9301 1.2377 H 0 0 0 0 0 0 -3.3588 -2.8749 0.1764 H 0 0 0 0 0 0 -3.0703 -4.4592 -0.5103 H 0 0 0 0 0 0 -3.7320 -5.5742 1.5733 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC02276312 > 21.1498 > 6.20889e-05 > 1 > ZINC02276312-188 $$$$ ZINC02284635 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.5244 -2.7352 -5.7636 C 0 0 0 0 0 0 3.0549 -3.5178 -6.8436 C 0 0 0 0 0 0 3.4769 -3.1680 -8.1349 C 0 0 0 0 0 0 4.3194 -2.0985 -8.3544 C 0 0 0 0 0 0 4.7980 -1.3066 -7.2987 C 0 0 0 0 0 0 4.3951 -1.6304 -5.9791 C 0 0 0 0 0 0 4.8841 -0.8114 -4.8492 C 0 0 0 0 0 0 4.6353 -1.0509 -3.6274 N 0 0 0 0 0 0 5.2070 -0.1000 -2.7357 N 0 0 0 0 0 0 4.3313 0.3113 -1.8773 C 0 0 0 0 0 0 4.7137 1.2279 -0.9255 N 0 0 0 0 0 0 3.8096 1.6657 -0.0477 C 0 0 0 0 0 0 4.0874 2.4899 0.8225 O 0 0 0 0 0 0 2.4195 1.0598 -0.2064 C 0 0 2 0 0 0 2.2119 0.4709 0.6876 H 0 0 0 0 0 0 2.5744 -0.0548 -1.6233 S 0 0 0 0 0 0 1.3524 2.1565 -0.4111 C 0 0 0 0 0 0 -0.0664 1.6178 -0.2852 C 0 0 0 0 0 0 -0.2684 0.6851 0.5221 O 0 0 0 0 0 0 4.5670 -1.9800 -9.6836 O 0 0 0 0 0 0 3.8380 -3.0090 -10.3022 C 0 0 0 0 0 0 3.1685 -3.7550 -9.3188 O 0 0 0 0 0 0 3.2075 -2.9810 -4.7589 H 0 0 0 0 0 0 2.3906 -4.3534 -6.6812 H 0 0 0 0 0 0 5.4550 -0.4732 -7.4982 H 0 0 0 0 0 0 5.4983 0.0509 -5.1286 H 0 0 0 0 0 0 5.6559 1.5717 -0.8926 H 0 0 0 0 0 0 1.4695 2.6328 -1.3841 H 0 0 0 0 0 0 1.4573 2.9386 0.3403 H 0 0 0 0 0 0 3.1098 -2.5775 -10.9900 H 0 0 0 0 0 0 4.5173 -3.6586 -10.8549 H 0 0 0 0 0 0 -0.9357 2.1743 -0.9881 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC02284635 > 14_R_16_12_17_15 > -22.4594 > 0.000171476 > 1 > 14_R_16_12_17_15 > 14_R_16_12_17_15 > ZINC02284635-189 $$$$ ZINC02303519 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.7842 5.1839 0.0366 C 0 0 0 0 0 0 -3.9990 5.8784 -0.1223 C 0 0 0 0 0 0 -4.0203 7.2942 -0.1923 C 0 0 0 0 0 0 -2.7966 7.9909 -0.0909 C 0 0 0 0 0 0 -1.5848 7.2921 0.0691 C 0 0 0 0 0 0 -1.5648 5.8854 0.1419 C 0 0 0 0 0 0 -0.2684 5.1972 0.2728 C 0 0 0 0 0 0 0.1279 4.2209 1.1295 C 0 0 0 0 0 0 1.4735 3.6391 0.9688 C 0 0 0 0 0 0 2.2836 3.9796 0.1061 O 0 0 0 0 0 0 1.8213 2.6636 1.8221 N 0 0 0 0 0 0 1.0754 2.1724 2.8186 C 0 0 0 0 0 0 1.4834 1.2722 3.5422 O 0 0 0 0 0 0 -0.1343 2.7190 2.9861 N 0 0 0 0 0 0 -0.6789 3.7069 2.2578 C 0 0 0 0 0 0 -1.7907 4.1090 2.5887 O 0 0 0 0 0 0 -2.7435 10.0098 -0.1773 Br 0 0 0 0 0 0 -5.1688 8.0374 -0.3591 O 0 0 0 0 0 0 -6.4076 7.3400 -0.4986 C 0 0 0 0 0 0 -7.5675 8.3029 -0.7641 C 0 0 0 0 0 0 -7.5971 8.8745 -1.8767 O 0 0 0 0 0 0 -2.8018 4.1050 0.0787 H 0 0 0 0 0 0 -4.9076 5.3006 -0.1903 H 0 0 0 0 0 0 -0.6671 7.8563 0.1364 H 0 0 0 0 0 0 0.4307 5.4898 -0.4986 H 0 0 0 0 0 0 2.7368 2.2619 1.6991 H 0 0 0 0 0 0 -0.6948 2.3663 3.7457 H 0 0 0 0 0 0 -6.3628 6.6457 -1.3382 H 0 0 0 0 0 0 -6.6232 6.7685 0.4052 H 0 0 0 0 0 0 -8.4371 8.4088 0.1297 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC02303519 > -26.965 > 0.000124288 > 1 > ZINC02303519-190 $$$$ ZINC02330440 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.8545 1.5489 0.3928 C 0 0 0 0 0 0 0.5154 1.9701 0.5130 C 0 0 0 0 0 0 -0.5231 1.0205 0.4770 C 0 0 0 0 0 0 -0.2086 -0.3421 0.3221 C 0 0 0 0 0 0 1.1398 -0.8006 0.1994 C 0 0 0 0 0 0 2.1589 0.1795 0.2367 C 0 0 0 0 0 0 1.0999 -2.2323 0.0586 C 0 0 0 0 0 0 -0.2171 -2.6052 0.1069 C 0 0 0 0 0 0 -0.9869 -1.4765 0.2572 N 0 0 0 0 0 0 -1.9856 -1.6389 0.3137 H 0 0 0 0 0 0 -0.9409 -3.8826 0.0677 C 0 0 0 0 0 0 -0.2696 -4.9327 -0.0277 O 0 0 0 0 0 0 2.2184 -3.0691 -0.0674 N 0 0 0 0 0 0 3.3366 -3.3773 1.1872 S 0 0 0 0 0 0 3.9872 -4.6518 0.8507 O 0 0 0 0 0 0 4.1167 -2.1445 1.3762 O 0 0 0 0 0 0 2.3517 -3.6434 2.6384 C 0 0 0 0 0 0 1.4011 -4.6184 2.8009 C 0 0 0 0 0 0 0.7422 -4.5423 4.0632 C 0 0 0 0 0 0 1.2216 -3.5133 4.8284 C 0 0 0 0 0 0 2.4694 -2.5992 4.0296 S 0 0 0 0 0 0 0.7401 -3.0517 6.4122 Cl 0 0 0 0 0 0 2.6550 2.2742 0.4211 H 0 0 0 0 0 0 0.2863 3.0192 0.6332 H 0 0 0 0 0 0 -1.5533 1.3276 0.5686 H 0 0 0 0 0 0 3.1844 -0.1453 0.1445 H 0 0 0 0 0 0 1.8617 -3.9732 -0.3648 H 0 0 0 0 0 0 1.1466 -5.3521 2.0476 H 0 0 0 0 0 0 -0.0455 -5.2235 4.3488 H 0 0 0 0 0 0 -2.1888 -3.8431 0.1639 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 M CHG 1 30 -1 M END > ZINC02330440 > -50.8449 > 5.95348e-05 > 1 > ZINC02330440-191 $$$$ ZINC02354598 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.7491 -5.8493 0.4703 C 0 0 0 0 0 0 2.5288 -5.2107 0.1699 C 0 0 0 0 0 0 1.8867 -5.4742 -1.0553 C 0 0 0 0 0 0 2.4544 -6.3698 -1.9835 C 0 0 0 0 0 0 3.6701 -7.0143 -1.6752 C 0 0 0 0 0 0 4.3156 -6.7542 -0.4494 C 0 0 0 0 0 0 5.4807 -7.3789 -0.1579 F 0 0 0 0 0 0 0.3565 -4.6299 -1.4529 S 0 0 0 0 0 0 -0.1183 -5.0593 -2.7777 O 0 0 0 0 0 0 -0.5337 -4.6531 -0.2834 O 0 0 0 0 0 0 0.8579 -3.0015 -1.6247 N 0 0 0 0 0 0 1.9946 -2.5845 -2.3326 C 0 0 0 0 0 0 2.1632 -2.6585 -3.7598 C 0 0 0 0 0 0 1.3665 -3.0880 -4.8463 C 0 0 0 0 0 0 1.8441 -3.0285 -6.1703 C 0 0 0 0 0 0 3.1347 -2.5339 -6.4404 C 0 0 0 0 0 0 3.9546 -2.0941 -5.3837 C 0 0 0 0 0 0 3.4675 -2.1578 -4.0657 C 0 0 0 0 0 0 4.0188 -1.8126 -2.8533 N 0 0 0 0 0 0 4.9156 -1.4283 -2.5760 H 0 0 0 0 0 0 3.1524 -2.0650 -1.8171 C 0 0 0 0 0 0 3.6548 -1.7612 -0.4708 C 0 0 0 0 0 0 2.9115 -2.0089 0.5026 O 0 0 0 0 0 0 1.0606 -3.4475 -7.1912 F 0 0 0 0 0 0 4.2556 -5.6283 1.3982 H 0 0 0 0 0 0 2.1014 -4.4914 0.8554 H 0 0 0 0 0 0 1.9575 -6.5487 -2.9255 H 0 0 0 0 0 0 4.1147 -7.7012 -2.3790 H 0 0 0 0 0 0 0.9496 -2.6179 -0.6873 H 0 0 0 0 0 0 0.3754 -3.4649 -4.6472 H 0 0 0 0 0 0 3.4875 -2.4936 -7.4601 H 0 0 0 0 0 0 4.9445 -1.7113 -5.5767 H 0 0 0 0 0 0 4.8132 -1.2931 -0.3822 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC02354598 > -45.075 > 0.000143771 > 1 > ZINC02354598-192 $$$$ ZINC02357904 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 5.5590 2.7581 0.5233 C 0 0 0 0 0 0 6.2801 3.1468 -0.6233 C 0 0 0 0 0 0 5.6681 3.9351 -1.6224 C 0 0 0 0 0 0 4.3237 4.3292 -1.4638 C 0 0 0 0 0 0 3.6004 3.9443 -0.3182 C 0 0 0 0 0 0 4.2180 3.1580 0.6778 C 0 0 0 0 0 0 2.2570 4.3442 -0.1699 N 0 0 0 0 0 0 1.1607 3.5635 -0.1833 C 0 0 0 0 0 0 0.0658 4.2979 0.0706 N 0 0 0 0 0 0 0.4917 5.6124 0.2308 N 0 0 0 0 0 0 1.8176 5.5868 0.0716 C 0 0 0 0 0 0 2.8933 7.0416 0.2051 S 0 0 0 0 0 0 1.1122 2.1178 -0.4099 C 0 0 0 0 0 0 0.2317 1.3174 0.3431 C 0 0 0 0 0 0 0.2093 -0.0654 0.1106 C 0 0 0 0 0 0 0.9955 -0.6731 -0.7969 N 0 0 0 0 0 0 1.8363 0.0923 -1.5201 C 0 0 0 0 0 0 1.9281 1.4835 -1.3676 C 0 0 0 0 0 0 6.4343 4.3541 -2.8439 C 0 0 0 0 0 0 5.8524 5.0684 -3.6897 O 0 0 0 0 0 0 6.0397 2.1554 1.2790 H 0 0 0 0 0 0 7.3112 2.8470 -0.7524 H 0 0 0 0 0 0 3.8610 4.9262 -2.2381 H 0 0 0 0 0 0 3.6693 2.8592 1.5586 H 0 0 0 0 0 0 3.9360 6.4926 -0.4299 H 0 0 0 0 0 0 -0.4187 1.7642 1.0809 H 0 0 0 0 0 0 -0.4572 -0.7036 0.6718 H 0 0 0 0 0 0 2.4518 -0.4208 -2.2443 H 0 0 0 0 0 0 2.6168 2.0463 -1.9825 H 0 0 0 0 0 0 7.6198 3.9769 -2.9666 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC02357904 > -36.8922 > 0.000133142 > 1 > ZINC02357904-193 $$$$ ZINC02388615 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -0.2620 4.4123 -0.3938 C 0 0 0 0 0 0 -1.2973 3.5540 0.0040 C 0 0 0 0 0 0 -1.0130 2.2037 0.2701 C 0 0 0 0 0 0 0.2975 1.6833 0.1583 C 0 0 0 0 0 0 1.3581 2.5516 -0.2706 C 0 0 0 0 0 0 1.0437 3.9094 -0.5354 C 0 0 0 0 0 0 2.7844 2.1263 -0.5637 C 0 0 0 0 0 0 3.4040 2.7095 -1.4609 O 0 0 0 0 0 0 3.3493 1.2068 0.2288 N 0 0 0 0 0 0 4.6572 0.7492 0.1853 C 0 0 0 0 0 0 4.9705 -0.4929 0.3014 N 0 0 0 0 0 0 6.3339 -0.5267 0.2606 N 0 0 0 0 0 0 6.7841 -1.4270 0.3306 H 0 0 0 0 0 0 7.0509 0.6161 0.1421 C 0 0 0 0 0 0 8.7084 0.7010 0.0952 S 0 0 0 0 0 0 5.9663 1.9714 0.0556 S 0 0 0 0 0 0 0.4625 0.2278 0.5077 C 0 0 0 0 0 0 1.4235 -0.1158 1.2311 O 0 0 0 0 0 0 -0.4689 5.4501 -0.6069 H 0 0 0 0 0 0 -2.3072 3.9219 0.1042 H 0 0 0 0 0 0 -1.8081 1.5377 0.5766 H 0 0 0 0 0 0 1.8214 4.5801 -0.8716 H 0 0 0 0 0 0 2.6512 0.6428 0.7540 H 0 0 0 0 0 0 -0.4006 -0.5817 0.1124 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 M CHG 1 24 -1 M END > ZINC02388615 > -29.9223 > 0.000158118 > 1 > ZINC02388615-194 $$$$ ZINC02401420 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.5115 -6.3261 0.2702 C 0 0 0 0 0 0 -0.6063 -4.9292 0.1091 C 0 0 0 0 0 0 0.5570 -4.1328 0.0948 C 0 0 0 0 0 0 1.8188 -4.7526 0.2440 C 0 0 0 0 0 0 1.9092 -6.1500 0.4050 C 0 0 0 0 0 0 0.7460 -6.9497 0.4196 C 0 0 0 0 0 0 0.8441 -8.4421 0.5916 C 0 0 0 0 0 0 -0.2113 -9.1148 0.5990 O 0 0 0 0 0 0 0.4261 -2.7989 -0.0617 N 0 0 0 0 0 0 1.4425 -1.9305 -0.0934 N 0 0 0 0 0 0 1.2453 -0.6561 -0.2474 C 0 0 0 0 0 0 -0.0726 0.0684 -0.4119 C 0 0 0 0 0 0 -1.1672 -0.5039 -0.4181 O 0 0 0 0 0 0 -0.0059 1.4106 -0.5567 N 0 0 0 0 0 0 1.1258 2.1729 -0.5692 C 0 0 0 0 0 0 1.0621 3.8155 -0.7557 S 0 0 0 0 0 0 2.3516 1.5511 -0.4220 N 0 0 0 0 0 0 2.4061 0.2809 -0.2775 C 0 0 0 0 0 0 3.6337 -0.3305 -0.1314 O 0 0 0 0 0 0 -1.4020 -6.9382 0.2814 H 0 0 0 0 0 0 -1.5830 -4.4844 -0.0026 H 0 0 0 0 0 0 2.7269 -4.1700 0.2372 H 0 0 0 0 0 0 2.8723 -6.6264 0.5193 H 0 0 0 0 0 0 -0.5296 -2.4602 -0.1602 H 0 0 0 0 0 0 -0.8808 1.8988 -0.6667 H 0 0 0 0 0 0 4.2557 0.3775 -0.1703 H 0 0 0 0 0 0 1.9768 -8.9581 0.7211 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 18 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 26 1 0 0 0 M CHG 1 27 -1 M END > ZINC02401420 > 30.9786 > 0.000141226 > 1 > ZINC02401420-195 $$$$ ZINC02406838 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.1599 -2.0198 1.3023 C 0 0 0 0 0 0 0.2307 -0.6150 1.2802 C 0 0 0 0 0 0 0.4120 0.0665 0.0623 C 0 0 0 0 0 0 0.5248 -0.6590 -1.1540 C 0 0 0 0 0 0 0.4516 -2.0685 -1.1146 C 0 0 0 0 0 0 0.2704 -2.7550 0.1013 C 0 0 0 0 0 0 0.2077 -4.1018 0.0796 N 0 0 0 0 0 0 0.0392 -4.8784 1.1553 N 0 0 0 0 0 0 -0.0122 -6.1730 1.0618 C 0 0 0 0 0 0 0.0980 -7.0247 -0.1831 C 0 0 0 0 0 0 0.2582 -6.5580 -1.3140 O 0 0 0 0 0 0 0.0116 -8.3620 -0.0060 N 0 0 0 0 0 0 -0.1642 -9.0168 1.1781 C 0 0 0 0 0 0 -0.2535 -10.6671 1.2541 S 0 0 0 0 0 0 -0.2699 -8.2767 2.3410 N 0 0 0 0 0 0 -0.2017 -7.0002 2.2891 C 0 0 0 0 0 0 -0.3083 -6.2719 3.4558 O 0 0 0 0 0 0 0.7197 0.0311 -2.4809 C 0 0 0 0 0 0 0.7817 1.2846 -2.4909 O 0 0 0 0 0 0 0.4762 1.4294 0.0778 O 0 0 0 0 0 0 0.0206 -2.5225 2.2466 H 0 0 0 0 0 0 0.1463 -0.0537 2.1978 H 0 0 0 0 0 0 0.5386 -2.6110 -2.0451 H 0 0 0 0 0 0 0.3000 -4.5221 -0.8460 H 0 0 0 0 0 0 0.0847 -8.9324 -0.8340 H 0 0 0 0 0 0 -0.4217 -6.9241 4.1277 H 0 0 0 0 0 0 0.6016 1.6673 -0.8579 H 0 0 0 0 0 0 0.8127 -0.6594 -3.5198 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 26 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 20 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC02406838 > 24.8754 > 7.28447e-05 > 1 > ZINC02406838-196 $$$$ ZINC02427345 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 1.1099 -0.6916 0.0733 C 0 0 0 0 0 0 -0.0873 0.0372 0.1729 C 0 0 0 0 0 0 -0.0777 1.4325 0.3764 C 0 0 0 0 0 0 1.1678 2.1209 0.4779 C 0 0 0 0 0 0 2.3617 1.3656 0.3816 C 0 0 0 0 0 0 2.3473 -0.0260 0.1804 C 0 0 0 0 0 0 3.5219 -0.6821 0.0949 N 0 0 0 0 0 0 3.6516 -1.9997 -0.0948 N 0 0 0 0 0 0 4.8177 -2.5679 -0.1667 C 0 0 0 0 0 0 6.1805 -1.9205 -0.0622 C 0 0 0 0 0 0 6.3461 -0.7106 0.1128 O 0 0 0 0 0 0 7.2470 -2.7438 -0.1714 N 0 0 0 0 0 0 7.2167 -4.0940 -0.3660 C 0 0 0 0 0 0 8.6043 -4.9874 -0.4827 S 0 0 0 0 0 0 5.9915 -4.7264 -0.4676 N 0 0 0 0 0 0 4.9147 -4.0417 -0.3781 C 0 0 0 0 0 0 3.6978 -4.6835 -0.4809 O 0 0 0 0 0 0 1.3016 3.6122 0.6835 C 0 0 0 0 0 0 0.3207 4.3708 0.5395 O 0 0 0 0 0 0 -1.6359 2.1799 0.5104 Cl 0 0 0 0 0 0 1.0670 -1.7586 -0.0813 H 0 0 0 0 0 0 -1.0325 -0.4772 0.0977 H 0 0 0 0 0 0 3.3056 1.8861 0.4617 H 0 0 0 0 0 0 4.3514 -0.0941 0.1898 H 0 0 0 0 0 0 8.1568 -2.3151 -0.1019 H 0 0 0 0 0 0 3.9238 -5.5903 -0.6094 H 0 0 0 0 0 0 2.4334 4.0635 0.9759 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 26 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC02427345 > 33.276 > 7.10379e-05 > 1 > ZINC02427345-197 $$$$ ZINC02445401 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 2.0528 2.1199 -0.7359 C 0 0 0 0 0 0 1.6094 0.8363 -0.0640 C 0 0 0 0 0 0 0.2362 0.5192 -0.0139 C 0 0 0 0 0 0 -0.1827 -0.7027 0.5438 C 0 0 0 0 0 0 0.7570 -1.6059 1.0776 C 0 0 0 0 0 0 2.1275 -1.2752 1.0559 C 0 0 0 0 0 0 2.5539 -0.0588 0.4847 C 0 0 0 0 0 0 3.8747 0.2407 0.4645 F 0 0 0 0 0 0 -1.9224 -1.1300 0.5143 S 0 0 0 0 0 0 -2.1038 -2.5073 0.9991 O 0 0 0 0 0 0 -2.7081 -0.0199 1.0717 O 0 0 0 0 0 0 -2.2769 -1.1557 -1.1638 N 0 0 0 0 0 0 -1.4586 -1.7280 -2.1503 C 0 0 0 0 0 0 -1.1818 -3.1340 -2.2889 C 0 0 0 0 0 0 -1.5850 -4.3107 -1.6159 C 0 0 0 0 0 0 -1.1127 -5.5774 -2.0121 C 0 0 0 0 0 0 -0.2238 -5.6985 -3.0976 C 0 0 0 0 0 0 0.1954 -4.5493 -3.7943 C 0 0 0 0 0 0 -0.2830 -3.2898 -3.3902 C 0 0 0 0 0 0 -0.0601 -2.0169 -3.8609 N 0 0 0 0 0 0 0.5067 -1.6369 -4.6116 H 0 0 0 0 0 0 -0.7534 -1.0811 -3.1319 C 0 0 0 0 0 0 -0.5565 0.3169 -3.5413 C 0 0 0 0 0 0 -1.1466 1.2097 -2.8968 O 0 0 0 0 0 0 -1.5143 -6.6867 -1.3488 F 0 0 0 0 0 0 2.0644 2.9411 -0.0202 H 0 0 0 0 0 0 3.0499 2.0141 -1.1635 H 0 0 0 0 0 0 1.3712 2.3775 -1.5496 H 0 0 0 0 0 0 -0.5001 1.1845 -0.4443 H 0 0 0 0 0 0 0.4205 -2.5456 1.4897 H 0 0 0 0 0 0 2.8572 -1.9587 1.4623 H 0 0 0 0 0 0 -2.4517 -0.1966 -1.4520 H 0 0 0 0 0 0 -2.2697 -4.2276 -0.7865 H 0 0 0 0 0 0 0.1298 -6.6757 -3.3907 H 0 0 0 0 0 0 0.8741 -4.6277 -4.6291 H 0 0 0 0 0 0 0.2173 0.5303 -4.5031 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 29 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 22 2 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC02445401 > -45.0054 > 0.000123223 > 1 > ZINC02445401-198 $$$$ ZINC02451285 3D Structure written by MMmdl. 34 34 0 0 1 0 999 V2000 4.1938 3.3462 4.6142 C 0 0 0 0 0 0 3.1903 3.9479 5.4006 C 0 0 0 0 0 0 1.9613 3.2853 5.5983 C 0 0 0 0 0 0 1.7458 2.0191 5.0171 C 0 0 0 0 0 0 2.7581 1.4045 4.2542 C 0 0 0 0 0 0 3.9759 2.0780 4.0393 C 0 0 0 0 0 0 0.1596 1.2062 5.2473 S 0 0 0 0 0 0 -0.5710 1.8742 6.3352 O 0 0 0 0 0 0 0.3586 -0.2496 5.2727 O 0 0 0 0 0 0 -0.6930 1.5730 3.8053 N 0 0 1 0 0 0 -0.2796 0.9021 2.5618 C 0 0 0 0 0 0 -0.7968 1.6229 1.2924 C 0 0 1 0 0 0 -0.6537 2.6949 1.4316 H 0 0 0 0 0 0 -0.0081 1.2172 0.0161 C 0 0 0 0 0 0 1.3929 1.8622 -0.1665 C 0 0 0 0 0 0 2.5360 1.1386 0.5469 C 0 0 0 0 0 0 2.3549 -0.0467 0.8980 O 0 0 0 0 0 0 -2.3139 1.3828 1.0767 C 0 0 0 0 0 0 -2.5657 0.0953 0.8360 F 0 0 0 0 0 0 -3.0130 1.7529 2.1518 F 0 0 0 0 0 0 -2.7612 2.1025 0.0457 F 0 0 0 0 0 0 5.1256 3.8604 4.4297 H 0 0 0 0 0 0 3.3553 4.9234 5.8330 H 0 0 0 0 0 0 1.1763 3.7439 6.1804 H 0 0 0 0 0 0 2.5905 0.4401 3.7937 H 0 0 0 0 0 0 4.7211 1.6276 3.3969 H 0 0 0 0 0 0 -1.6902 1.4661 3.9785 H 0 0 0 0 0 0 -0.5908 -0.1429 2.5797 H 0 0 0 0 0 0 0.8009 0.8852 2.5488 H 0 0 0 0 0 0 -0.5887 1.5102 -0.8568 H 0 0 0 0 0 0 0.0544 0.1300 -0.0495 H 0 0 0 0 0 0 1.6552 1.8553 -1.2237 H 0 0 0 0 0 0 1.3854 2.9074 0.1412 H 0 0 0 0 0 0 3.5742 1.8011 0.7448 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 18 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M CHG 1 34 -1 M END > ZINC02451285 > 12_R_18_11_14_13 > -16.5344 > 0.000106279 > 1 > 10_R_7_11_27 > 12_R_18_11_14_13 > 10_R_7_11_27 > 12_R_18_11_14_13 > ZINC02451285-199 $$$$ ZINC02458684 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.4260 6.3126 -4.7067 C 0 0 0 0 0 0 2.6349 6.8560 -3.4224 C 0 0 0 0 0 0 3.7612 6.4595 -2.6739 C 0 0 0 0 0 0 4.6751 5.5228 -3.1951 C 0 0 0 0 0 0 4.4625 4.9822 -4.4801 C 0 0 0 0 0 0 3.3403 5.3791 -5.2348 C 0 0 0 0 0 0 3.1436 4.8677 -6.4719 F 0 0 0 0 0 0 4.0311 7.1315 -1.0333 S 0 0 0 0 0 0 3.0863 8.2280 -0.7781 O 0 0 0 0 0 0 5.4743 7.2919 -0.8095 O 0 0 0 0 0 0 3.5653 5.8480 0.0079 N 0 0 0 0 0 0 2.4393 5.1134 -0.0409 C 0 0 0 0 0 0 2.4737 3.7534 0.3219 C 0 0 0 0 0 0 1.3026 2.9870 0.2189 C 0 0 0 0 0 0 0.1284 3.6207 -0.2298 C 0 0 0 0 0 0 0.0743 4.9320 -0.5715 N 0 0 0 0 0 0 1.2057 5.6516 -0.4657 C 0 0 0 0 0 0 1.3205 1.5342 0.5698 C 0 0 0 0 0 0 2.4042 1.0327 0.9402 O 0 0 0 0 0 0 1.5642 6.6061 -5.2874 H 0 0 0 0 0 0 1.9375 7.5686 -3.0064 H 0 0 0 0 0 0 5.5277 5.2238 -2.6029 H 0 0 0 0 0 0 5.1547 4.2605 -4.8879 H 0 0 0 0 0 0 4.3462 5.4094 0.4694 H 0 0 0 0 0 0 3.3932 3.2946 0.6559 H 0 0 0 0 0 0 -0.7986 3.0746 -0.3288 H 0 0 0 0 0 0 1.1126 6.6886 -0.7478 H 0 0 0 0 0 0 0.2628 0.8781 0.4734 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC02458684 > -64.0666 > 0.000137743 > 1 > ZINC02458684-200 $$$$ ZINC02458696 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 0.9911 2.1800 0.1558 C 0 0 0 0 0 0 -0.0961 1.2868 0.3971 C 0 0 0 0 0 0 -1.2710 1.7163 -0.1607 C 0 0 0 0 0 0 -1.0697 3.2293 -1.0045 S 0 0 0 0 0 0 0.6256 3.2740 -0.5871 C 0 0 0 0 0 0 -2.8492 0.8981 -0.0506 S 0 0 0 0 0 0 -3.8371 1.6747 -0.8126 O 0 0 0 0 0 0 -2.6234 -0.5322 -0.3008 O 0 0 0 0 0 0 -3.3238 0.9933 1.5943 N 0 0 0 0 0 0 -3.2791 2.0681 2.4017 C 0 0 0 0 0 0 -3.1049 1.8970 3.7881 C 0 0 0 0 0 0 -3.0178 3.0291 4.6129 C 0 0 0 0 0 0 -3.1261 4.2988 4.0145 C 0 0 0 0 0 0 -3.3049 4.4818 2.6829 N 0 0 0 0 0 0 -3.3813 3.3858 1.9062 C 0 0 0 0 0 0 -2.8057 2.8746 6.0846 C 0 0 0 0 0 0 -2.7017 1.7168 6.5452 O 0 0 0 0 0 0 1.9845 1.9932 0.5384 H 0 0 0 0 0 0 0.0034 0.3773 0.9715 H 0 0 0 0 0 0 1.2361 4.1075 -0.9033 H 0 0 0 0 0 0 -3.3377 0.0991 2.0566 H 0 0 0 0 0 0 -3.0203 0.9083 4.2158 H 0 0 0 0 0 0 -3.0651 5.2016 4.6048 H 0 0 0 0 0 0 -3.5226 3.5813 0.8545 H 0 0 0 0 0 0 -2.7334 3.8993 6.7942 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC02458696 > -65.082 > 8.57706e-05 > 1 > ZINC02458696-201 $$$$ ZINC02458706 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.9710 -0.4649 3.7744 C 0 0 0 0 0 0 0.2263 -0.1531 2.6182 C 0 0 0 0 0 0 0.7259 -0.5119 1.3508 C 0 0 0 0 0 0 1.9648 -1.1720 1.2285 C 0 0 0 0 0 0 2.7051 -1.4836 2.3874 C 0 0 0 0 0 0 2.2067 -1.1327 3.6582 C 0 0 0 0 0 0 2.9131 -1.4457 4.7689 F 0 0 0 0 0 0 -0.2164 -0.0984 -0.1172 S 0 0 0 0 0 0 -1.6511 -0.2323 0.1757 O 0 0 0 0 0 0 0.3866 -0.7379 -1.2971 O 0 0 0 0 0 0 0.0525 1.5899 -0.2864 N 0 0 0 0 0 0 1.1950 2.2542 -0.0514 C 0 0 0 0 0 0 2.4188 1.8403 -0.6022 C 0 0 0 0 0 0 3.5703 2.5837 -0.2947 C 0 0 0 0 0 0 3.5627 3.6567 0.5066 N 0 0 0 0 0 0 2.3839 4.0688 1.0399 C 0 0 0 0 0 0 1.1769 3.3880 0.7663 C 0 0 0 0 0 0 2.3541 5.2716 1.9605 C 0 0 0 0 0 0 1.2527 5.6036 2.4624 O 0 0 0 0 0 0 0.6008 -0.1883 4.7505 H 0 0 0 0 0 0 -0.7186 0.3652 2.6935 H 0 0 0 0 0 0 2.3404 -1.4289 0.2489 H 0 0 0 0 0 0 3.6569 -1.9870 2.3066 H 0 0 0 0 0 0 -0.7674 2.1179 -0.0393 H 0 0 0 0 0 0 2.4811 0.9843 -1.2565 H 0 0 0 0 0 0 4.5290 2.2987 -0.7021 H 0 0 0 0 0 0 0.2703 3.7609 1.2215 H 0 0 0 0 0 0 3.4096 5.8987 2.2068 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC02458706 > -32.7266 > 0.00010455 > 1 > ZINC02458706-202 $$$$ ZINC02458707 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.9638 -1.1698 1.2278 C 0 0 0 0 0 0 2.7046 -1.4724 2.3886 C 0 0 0 0 0 0 2.2066 -1.1115 3.6572 C 0 0 0 0 0 0 0.9703 -0.4432 3.7684 C 0 0 0 0 0 0 0.2255 -0.1407 2.6099 C 0 0 0 0 0 0 0.7250 -0.5089 1.3453 C 0 0 0 0 0 0 -0.2154 -0.1027 -0.1258 S 0 0 0 0 0 0 -1.6505 -0.2356 0.1652 O 0 0 0 0 0 0 0.3899 -0.7465 -1.3022 O 0 0 0 0 0 0 0.0537 1.5849 -0.3012 N 0 0 0 0 0 0 1.1945 2.2486 -0.0576 C 0 0 0 0 0 0 2.4198 1.8408 -0.6096 C 0 0 0 0 0 0 3.5703 2.5813 -0.2915 C 0 0 0 0 0 0 3.5603 3.6456 0.5214 N 0 0 0 0 0 0 2.3800 4.0517 1.0561 C 0 0 0 0 0 0 1.1739 3.3738 0.7719 C 0 0 0 0 0 0 2.3476 5.2436 1.9905 C 0 0 0 0 0 0 1.2451 5.5688 2.4944 O 0 0 0 0 0 0 3.1083 -1.4979 5.0754 Cl 0 0 0 0 0 0 2.3394 -1.4332 0.2498 H 0 0 0 0 0 0 3.6566 -1.9761 2.3081 H 0 0 0 0 0 0 0.5978 -0.1571 4.7412 H 0 0 0 0 0 0 -0.7191 0.3787 2.6812 H 0 0 0 0 0 0 -0.7670 2.1122 -0.0553 H 0 0 0 0 0 0 2.4838 0.9910 -1.2719 H 0 0 0 0 0 0 4.5301 2.3008 -0.6991 H 0 0 0 0 0 0 0.2660 3.7412 1.2291 H 0 0 0 0 0 0 3.4023 5.8684 2.2463 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC02458707 > -32.0723 > 9.9091e-05 > 1 > ZINC02458707-203 $$$$ ZINC02458709 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.8297 -1.4548 4.9448 C 0 0 0 0 0 0 2.0512 -1.1527 3.6816 C 0 0 0 0 0 0 0.8181 -0.4703 3.7610 C 0 0 0 0 0 0 0.1042 -0.1635 2.5857 C 0 0 0 0 0 0 0.6289 -0.5388 1.3346 C 0 0 0 0 0 0 1.8574 -1.2214 1.2468 C 0 0 0 0 0 0 2.5691 -1.5293 2.4235 C 0 0 0 0 0 0 -0.2571 -0.0948 -0.1579 S 0 0 0 0 0 0 -1.7040 -0.1904 0.0877 O 0 0 0 0 0 0 0.3638 -0.7404 -1.3254 O 0 0 0 0 0 0 0.0620 1.5882 -0.3055 N 0 0 0 0 0 0 1.2152 2.2176 -0.0281 C 0 0 0 0 0 0 2.4423 1.7763 -0.5494 C 0 0 0 0 0 0 3.6053 2.4809 -0.1976 C 0 0 0 0 0 0 3.6057 3.5453 0.6155 N 0 0 0 0 0 0 2.4239 3.9846 1.1200 C 0 0 0 0 0 0 1.2060 3.3430 0.8022 C 0 0 0 0 0 0 2.4031 5.1764 2.0553 C 0 0 0 0 0 0 1.2970 5.5441 2.5207 O 0 0 0 0 0 0 3.4623 -2.3333 4.8155 H 0 0 0 0 0 0 3.4664 -0.6073 5.2012 H 0 0 0 0 0 0 2.1561 -1.6430 5.7812 H 0 0 0 0 0 0 0.4237 -0.1629 4.7191 H 0 0 0 0 0 0 -0.8317 0.3739 2.6329 H 0 0 0 0 0 0 2.2524 -1.4883 0.2776 H 0 0 0 0 0 0 3.5192 -2.0388 2.3540 H 0 0 0 0 0 0 -0.7478 2.1320 -0.0606 H 0 0 0 0 0 0 2.4991 0.9249 -1.2101 H 0 0 0 0 0 0 4.5669 2.1720 -0.5797 H 0 0 0 0 0 0 0.2978 3.7358 1.2368 H 0 0 0 0 0 0 3.4710 5.7609 2.3501 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC02458709 > -29.4622 > 0.000118972 > 1 > ZINC02458709-204 $$$$ ZINC02458711 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 3.9682 -1.3682 5.0242 C 0 0 0 0 0 0 2.5553 -1.4897 4.9431 O 0 0 0 0 0 0 1.9581 -1.1862 3.7407 C 0 0 0 0 0 0 0.5682 -0.9469 3.7582 C 0 0 0 0 0 0 -0.1202 -0.6129 2.5749 C 0 0 0 0 0 0 0.5852 -0.5342 1.3599 C 0 0 0 0 0 0 1.9684 -0.7897 1.3207 C 0 0 0 0 0 0 2.6558 -1.1104 2.5082 C 0 0 0 0 0 0 -0.2748 -0.0671 -0.1421 S 0 0 0 0 0 0 -1.7263 -0.1802 0.0670 O 0 0 0 0 0 0 0.3794 -0.6874 -1.3048 O 0 0 0 0 0 0 0.0351 1.6217 -0.2479 N 0 0 0 0 0 0 1.2230 2.2264 -0.0899 C 0 0 0 0 0 0 2.3276 1.8964 -0.8917 C 0 0 0 0 0 0 3.5432 2.5579 -0.6544 C 0 0 0 0 0 0 3.7065 3.4765 0.3063 N 0 0 0 0 0 0 2.6429 3.8106 1.0817 C 0 0 0 0 0 0 1.3792 3.2068 0.8950 C 0 0 0 0 0 0 2.8102 4.8381 2.1822 C 0 0 0 0 0 0 1.8085 5.1234 2.8822 O 0 0 0 0 0 0 4.3073 -0.3900 4.6786 H 0 0 0 0 0 0 4.2796 -1.4758 6.0631 H 0 0 0 0 0 0 4.4678 -2.1477 4.4482 H 0 0 0 0 0 0 0.0314 -0.9997 4.6940 H 0 0 0 0 0 0 -1.1805 -0.4085 2.5952 H 0 0 0 0 0 0 2.4967 -0.7172 0.3815 H 0 0 0 0 0 0 3.7187 -1.2870 2.4489 H 0 0 0 0 0 0 -0.7166 2.1427 0.1710 H 0 0 0 0 0 0 2.2508 1.1588 -1.6762 H 0 0 0 0 0 0 4.4141 2.3306 -1.2509 H 0 0 0 0 0 0 0.5717 3.5090 1.5468 H 0 0 0 0 0 0 3.9272 5.3699 2.3779 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC02458711 > -29.5229 > 6.40181e-05 > 1 > ZINC02458711-205 $$$$ ZINC02458716 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 0.9220 2.2400 0.3244 C 0 0 0 0 0 0 -0.1471 1.3132 0.5138 C 0 0 0 0 0 0 -1.3023 1.6994 -0.1126 C 0 0 0 0 0 0 -1.1049 3.2133 -0.9554 S 0 0 0 0 0 0 0.5633 3.3155 -0.4483 C 0 0 0 0 0 0 -2.8598 0.8359 -0.0769 S 0 0 0 0 0 0 -3.8049 1.5362 -0.9602 O 0 0 0 0 0 0 -2.5712 -0.5971 -0.2389 O 0 0 0 0 0 0 -3.4593 1.0007 1.5243 N 0 0 0 0 0 0 -3.3669 2.0708 2.3309 C 0 0 0 0 0 0 -3.5912 3.3785 1.8683 C 0 0 0 0 0 0 -3.4621 4.4386 2.7805 C 0 0 0 0 0 0 -3.1327 4.2687 4.0676 N 0 0 0 0 0 0 -2.9226 3.0092 4.5289 C 0 0 0 0 0 0 -3.0446 1.8866 3.6800 C 0 0 0 0 0 0 -2.5357 2.7941 5.9780 C 0 0 0 0 0 0 -2.3274 1.6189 6.3663 O 0 0 0 0 0 0 1.8975 2.0896 0.7651 H 0 0 0 0 0 0 -0.0493 0.4136 1.1039 H 0 0 0 0 0 0 1.1643 4.1658 -0.7364 H 0 0 0 0 0 0 -3.4414 0.1254 2.0182 H 0 0 0 0 0 0 -3.8612 3.5771 0.8424 H 0 0 0 0 0 0 -3.6261 5.4567 2.4603 H 0 0 0 0 0 0 -2.8629 0.9095 4.1046 H 0 0 0 0 0 0 -2.4249 3.7744 6.7497 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC02458716 > -26.2445 > 0.000158064 > 1 > ZINC02458716-206 $$$$ ZINC02458729 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.0727 -4.0010 -2.2247 C 0 0 0 0 0 0 1.0786 -3.1933 -1.5476 N 0 0 0 0 0 0 2.1717 -2.7986 -2.2368 C 0 0 0 0 0 0 3.4508 -2.8606 -1.6591 C 0 0 0 0 0 0 4.5498 -2.4323 -2.4206 C 0 0 0 0 0 0 4.4435 -1.9581 -3.6680 N 0 0 0 0 0 0 3.2152 -1.8977 -4.2427 C 0 0 0 0 0 0 2.0606 -2.3211 -3.5501 C 0 0 0 0 0 0 3.0695 -1.3568 -5.6503 C 0 0 0 0 0 0 1.9175 -1.2950 -6.1446 O 0 0 0 0 0 0 0.6536 -2.5985 0.0286 S 0 0 0 0 0 0 1.4513 -3.3754 0.9907 O 0 0 0 0 0 0 -0.8171 -2.6016 0.0882 O 0 0 0 0 0 0 1.2259 -0.8992 -0.0059 C 0 0 0 0 0 0 0.5898 0.0261 -0.8566 C 0 0 0 0 0 0 1.0442 1.3602 -0.8998 C 0 0 0 0 0 0 2.1262 1.7623 -0.0910 C 0 0 0 0 0 0 2.7621 0.8316 0.7550 C 0 0 0 0 0 0 2.3139 -0.5046 0.7981 C 0 0 0 0 0 0 2.5518 3.0464 -0.1191 F 0 0 0 0 0 0 -0.7015 -3.3604 -2.6475 H 0 0 0 0 0 0 0.5081 -4.5955 -3.0293 H 0 0 0 0 0 0 -0.3986 -4.6874 -1.5210 H 0 0 0 0 0 0 3.5963 -3.2399 -0.6595 H 0 0 0 0 0 0 5.5470 -2.4694 -2.0079 H 0 0 0 0 0 0 1.1083 -2.2424 -4.0541 H 0 0 0 0 0 0 -0.2308 -0.2995 -1.4797 H 0 0 0 0 0 0 0.5704 2.0742 -1.5573 H 0 0 0 0 0 0 3.5955 1.1465 1.3650 H 0 0 0 0 0 0 2.7986 -1.2282 1.4369 H 0 0 0 0 0 0 4.0821 -0.9827 -6.2855 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC02458729 > -24.4884 > 9.38545e-05 > 1 > ZINC02458729-207 $$$$ ZINC02458731 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.0801 -4.0151 -2.2098 C 0 0 0 0 0 0 1.0848 -3.2021 -1.5375 N 0 0 0 0 0 0 2.1711 -2.7993 -2.2326 C 0 0 0 0 0 0 3.4543 -2.8586 -1.6642 C 0 0 0 0 0 0 4.5458 -2.4198 -2.4306 C 0 0 0 0 0 0 4.4282 -1.9377 -3.6739 N 0 0 0 0 0 0 3.1955 -1.8798 -4.2396 C 0 0 0 0 0 0 2.0481 -2.3143 -3.5420 C 0 0 0 0 0 0 3.0369 -1.3289 -5.6419 C 0 0 0 0 0 0 1.8809 -1.2684 -6.1270 O 0 0 0 0 0 0 0.6627 -2.6052 0.0387 S 0 0 0 0 0 0 1.4683 -3.3754 0.9996 O 0 0 0 0 0 0 -0.8077 -2.6156 0.1040 O 0 0 0 0 0 0 1.2270 -0.9035 -0.0042 C 0 0 0 0 0 0 0.5835 0.0154 -0.8560 C 0 0 0 0 0 0 1.0339 1.3504 -0.9093 C 0 0 0 0 0 0 2.1197 1.7600 -0.1088 C 0 0 0 0 0 0 2.7625 0.8353 0.7395 C 0 0 0 0 0 0 2.3179 -0.5017 0.7921 C 0 0 0 0 0 0 2.6589 3.3973 -0.1580 Cl 0 0 0 0 0 0 -0.7003 -3.3787 -2.6276 H 0 0 0 0 0 0 0.5147 -4.6060 -3.0174 H 0 0 0 0 0 0 -0.3832 -4.7048 -1.5040 H 0 0 0 0 0 0 3.6083 -3.2429 -0.6677 H 0 0 0 0 0 0 5.5460 -2.4542 -2.0250 H 0 0 0 0 0 0 1.0917 -2.2370 -4.0384 H 0 0 0 0 0 0 -0.2390 -0.3162 -1.4735 H 0 0 0 0 0 0 0.5529 2.0571 -1.5698 H 0 0 0 0 0 0 3.5990 1.1527 1.3442 H 0 0 0 0 0 0 2.8082 -1.2209 1.4314 H 0 0 0 0 0 0 4.0430 -0.9453 -6.2817 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC02458731 > -23.8503 > 0.000104443 > 1 > ZINC02458731-208 $$$$ ZINC02458736 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.8129 1.8246 2.4260 C 0 0 0 0 0 0 0.0074 1.3475 1.3096 N 0 0 0 0 0 0 -1.1994 0.7902 1.5596 C 0 0 0 0 0 0 -1.6395 -0.3383 0.8464 C 0 0 0 0 0 0 -2.9030 -0.8716 1.1463 C 0 0 0 0 0 0 -3.7165 -0.3638 2.0804 N 0 0 0 0 0 0 -3.3042 0.7198 2.7861 C 0 0 0 0 0 0 -2.0445 1.3120 2.5514 C 0 0 0 0 0 0 -4.2117 1.3177 3.8421 C 0 0 0 0 0 0 -3.8042 2.3225 4.4743 O 0 0 0 0 0 0 0.5889 1.7524 -0.2771 S 0 0 0 0 0 0 1.1763 0.5235 -0.8337 O 0 0 0 0 0 0 1.3881 2.9794 -0.1260 O 0 0 0 0 0 0 -0.8488 2.1785 -1.2391 C 0 0 0 0 0 0 -1.7110 3.2132 -0.9896 C 0 0 0 0 0 0 -2.7945 3.2668 -1.9171 C 0 0 0 0 0 0 -2.7353 2.2741 -2.8625 C 0 0 0 0 0 0 -1.3457 1.2430 -2.6241 S 0 0 0 0 0 0 1.8744 1.7385 2.1928 H 0 0 0 0 0 0 0.5917 2.8732 2.6266 H 0 0 0 0 0 0 0.6240 1.2493 3.3334 H 0 0 0 0 0 0 -1.0273 -0.7959 0.0847 H 0 0 0 0 0 0 -3.2696 -1.7367 0.6142 H 0 0 0 0 0 0 -1.7766 2.1786 3.1378 H 0 0 0 0 0 0 -1.6034 3.9062 -0.1675 H 0 0 0 0 0 0 -3.5720 4.0146 -1.8481 H 0 0 0 0 0 0 -3.4269 2.0730 -3.6676 H 0 0 0 0 0 0 -5.3365 0.8117 4.0615 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC02458736 > -17.316 > 8.54262e-05 > 1 > ZINC02458736-209 $$$$ ZINC02471489 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.6633 6.6848 -4.6416 C 0 0 0 0 0 0 4.1490 7.5175 -3.7089 C 0 0 0 0 0 0 3.3413 8.0731 -2.5582 C 0 0 0 0 0 0 3.8753 7.7617 -1.2379 N 0 0 1 0 0 0 3.1426 8.4876 0.1367 S 0 0 0 0 0 0 3.0615 9.9300 -0.1431 O 0 0 0 0 0 0 3.8702 8.0007 1.3161 O 0 0 0 0 0 0 1.4747 7.7949 0.1440 C 0 0 0 0 0 0 0.4056 8.7149 0.0944 C 0 0 0 0 0 0 -0.9233 8.2613 0.0099 C 0 0 0 0 0 0 -1.1865 6.8813 -0.0427 C 0 0 0 0 0 0 -0.1269 5.9530 0.0053 C 0 0 0 0 0 0 1.2173 6.3973 0.1187 C 0 0 0 0 0 0 2.2437 5.4268 0.1953 C 0 0 0 0 0 0 1.9498 4.0532 0.1070 C 0 0 0 0 0 0 0.6089 3.6113 -0.0339 C 0 0 0 0 0 0 -0.4186 4.5764 -0.0690 C 0 0 0 0 0 0 0.2549 2.1482 -0.1460 C 0 0 0 0 0 0 1.1894 1.3116 -0.1086 O 0 0 0 0 0 0 2.9828 3.1631 0.1519 O 0 0 0 0 0 0 2.6360 6.3497 -4.6184 H 0 0 0 0 0 0 4.2900 6.3204 -5.4423 H 0 0 0 0 0 0 5.1826 7.8302 -3.7609 H 0 0 0 0 0 0 2.3136 7.7114 -2.6199 H 0 0 0 0 0 0 3.2971 9.1576 -2.6700 H 0 0 0 0 0 0 3.9710 6.7584 -1.0819 H 0 0 0 0 0 0 0.6105 9.7751 0.1116 H 0 0 0 0 0 0 -1.7384 8.9691 -0.0280 H 0 0 0 0 0 0 -2.2062 6.5312 -0.1218 H 0 0 0 0 0 0 3.2763 5.7034 0.3330 H 0 0 0 0 0 0 -1.4402 4.2361 -0.1652 H 0 0 0 0 0 0 2.5502 2.2939 0.0752 H 0 0 0 0 0 0 -0.9448 1.8208 -0.2792 O 0 5 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 7 2 0 0 0 5 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 20 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC02471489 > -3.20588 > 7.50441e-05 > 1 > 4_S_5_3_26 > 4_S_5_3_26 > ZINC02471489-210 $$$$ ZINC02472473 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 5.0927 -0.5340 -0.3910 C 0 0 0 0 0 0 4.7868 -0.2102 0.9406 C 0 0 0 0 0 0 3.5779 0.4406 1.2911 C 0 0 0 0 0 0 2.6500 0.7636 0.2447 C 0 0 0 0 0 0 2.9655 0.4330 -1.1013 C 0 0 0 0 0 0 4.1844 -0.2058 -1.4078 C 0 0 0 0 0 0 2.0411 0.7166 -2.2133 N 0 3 0 0 0 0 1.0019 0.0655 -2.2789 O 0 0 0 0 0 0 2.4545 1.4467 -3.1119 O 0 5 0 0 0 0 1.3539 1.4706 0.4992 C 0 0 0 0 0 0 1.1350 2.5395 -0.1020 O 0 0 0 0 0 0 3.4202 0.8249 2.7512 C 0 0 0 0 0 0 4.4394 1.0672 3.4049 O 0 0 0 0 0 0 2.2035 0.7573 3.3068 N 0 0 0 0 0 0 1.8381 1.0109 4.6457 C 0 0 0 0 0 0 0.6040 0.7124 5.0618 N 0 0 0 0 0 0 0.3974 1.0388 6.4025 C 0 0 0 0 0 0 1.5029 1.5752 7.0139 C 0 0 0 0 0 0 2.8520 1.7039 5.9166 S 0 0 0 0 0 0 6.0251 -1.0229 -0.6305 H 0 0 0 0 0 0 5.5064 -0.4498 1.7111 H 0 0 0 0 0 0 4.4087 -0.4465 -2.4362 H 0 0 0 0 0 0 1.4270 0.6510 2.6327 H 0 0 0 0 0 0 -0.5727 0.8520 6.8395 H 0 0 0 0 0 0 1.6047 1.9078 8.0338 H 0 0 0 0 0 0 0.5553 0.9543 1.3098 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 M CHG 3 7 1 9 -1 26 -1 M END > ZINC02472473 > -40.309 > 8.65561e-05 > 1 > ZINC02472473-211 $$$$ ZINC02476400 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -0.4164 4.3944 -0.1383 C 0 0 0 0 0 0 -1.3980 3.4126 0.0620 C 0 0 0 0 0 0 -1.0184 2.0621 0.1469 C 0 0 0 0 0 0 0.3346 1.6639 0.0459 C 0 0 0 0 0 0 1.3419 2.6599 -0.1843 C 0 0 0 0 0 0 0.9320 4.0156 -0.2674 C 0 0 0 0 0 0 2.8100 2.3826 -0.4504 C 0 0 0 0 0 0 3.4357 3.1564 -1.1823 O 0 0 0 0 0 0 3.4104 1.3951 0.2205 N 0 0 0 0 0 0 4.7520 0.9709 0.1341 C 0 0 0 0 0 0 5.2623 0.2212 1.1201 N 0 0 0 0 0 0 6.5905 -0.1141 0.8883 N 0 0 0 0 0 0 7.0354 0.3773 -0.2718 C 0 0 0 0 0 0 5.8707 1.3183 -1.1875 S 0 0 0 0 0 0 8.7180 0.1132 -0.8769 S 0 0 0 0 0 0 0.6052 0.1918 0.1949 C 0 0 0 0 0 0 1.5275 -0.1742 0.9562 O 0 0 0 0 0 0 -0.6959 5.4346 -0.2099 H 0 0 0 0 0 0 -2.4384 3.6865 0.1498 H 0 0 0 0 0 0 -1.7696 1.2998 0.3023 H 0 0 0 0 0 0 1.6689 4.7844 -0.4512 H 0 0 0 0 0 0 2.7628 0.7722 0.7366 H 0 0 0 0 0 0 9.0627 -0.6849 0.1368 H 0 0 0 0 0 0 -0.1356 -0.6142 -0.4040 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 21 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 23 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 M CHG 1 24 -1 M END > ZINC02476400 > -36.3502 > 0.000114947 > 1 > ZINC02476400-212 $$$$ ZINC02493326 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 2.6613 -2.1424 -2.4749 C 0 0 0 0 0 0 1.7343 -2.8220 -1.6646 C 0 0 0 0 0 0 0.9257 -2.0967 -0.7704 C 0 0 0 0 0 0 1.0586 -0.6985 -0.6551 C 0 0 0 0 0 0 2.0485 -0.0200 -1.4092 C 0 0 0 0 0 0 2.8044 -0.7468 -2.3588 C 0 0 0 0 0 0 2.1921 1.4977 -1.2366 C 0 0 2 0 0 0 1.6874 1.8919 -2.1201 H 0 0 0 0 0 0 3.5970 2.0614 -1.2611 C 0 0 0 0 0 0 3.8320 3.4017 -1.0831 C 0 0 0 0 0 0 5.1838 3.7582 -1.1326 N 0 0 0 0 0 0 5.9562 2.6841 -1.2241 C 0 0 0 0 0 0 5.1005 1.1584 -1.2784 S 0 0 0 0 0 0 7.3095 2.6558 -1.2666 O 0 0 0 0 0 0 2.5924 4.5796 -0.7422 S 0 0 0 0 0 0 1.1413 3.5776 -0.2288 C 0 0 0 0 0 0 1.4181 2.0502 0.0034 C 0 0 1 0 0 0 0.0516 1.3123 0.1040 C 0 0 0 0 0 0 -1.0247 1.9111 0.1598 O 0 0 0 0 0 0 0.1347 -0.0354 0.1163 O 0 0 0 0 0 0 2.2614 1.8236 1.3084 C 0 0 0 0 0 0 1.4742 1.9583 2.6086 C 0 0 0 0 0 0 1.1900 3.1139 2.9823 O 0 0 0 0 0 0 3.2630 -2.6901 -3.1854 H 0 0 0 0 0 0 1.6209 -3.8927 -1.7465 H 0 0 0 0 0 0 0.1778 -2.6068 -0.1807 H 0 0 0 0 0 0 3.5067 -0.2393 -3.0020 H 0 0 0 0 0 0 7.5927 3.5316 -1.0566 H 0 0 0 0 0 0 0.7088 4.0343 0.6621 H 0 0 0 0 0 0 0.3946 3.7071 -1.0127 H 0 0 0 0 0 0 2.7101 0.8303 1.3005 H 0 0 0 0 0 0 3.0889 2.5264 1.3812 H 0 0 0 0 0 0 1.1804 0.8971 3.1957 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 17 1 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC02493326 > 7_S_9_17_5_8 > 17_R_16_18_7_21 > -28.5208 > 0.000126495 > 1 > 7_S_9_17_5_8 > 17_R_16_18_7_21 > 7_S_9_17_5_8 > 17_R_16_18_7_21 > ZINC02493326-213 $$$$ ZINC02496084 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 2.1184 0.5661 -0.7595 C 0 0 0 0 0 0 0.8736 1.2082 -0.6325 C 0 0 0 0 0 0 0.7844 2.4673 -0.0082 C 0 0 0 0 0 0 1.9501 3.0714 0.5165 C 0 0 0 0 0 0 3.2069 2.4348 0.3968 C 0 0 0 0 0 0 3.2798 1.1779 -0.2496 C 0 0 0 0 0 0 4.4241 3.0669 0.9432 N 0 3 0 0 0 0 4.3123 4.1164 1.5692 O 0 0 0 0 0 0 5.5012 2.5059 0.7575 O 0 5 0 0 0 0 -0.5031 3.0453 0.1006 N 0 0 0 0 0 0 -0.8540 4.3369 0.0145 C 0 0 0 0 0 0 -0.0163 5.2426 -0.0241 O 0 0 0 0 0 0 -2.3641 4.7056 0.1084 C 0 0 1 0 0 0 -2.5858 4.6957 1.1753 H 0 0 0 0 0 0 -2.6502 6.1323 -0.4598 C 0 0 1 0 0 0 -1.8735 6.8869 -0.3308 H 0 0 0 0 0 0 -2.9776 5.7961 -1.9207 C 0 0 0 0 0 0 -4.1678 4.9024 -1.5497 C 0 0 1 0 0 0 -4.7407 4.5201 -2.3960 H 0 0 0 0 0 0 -3.4711 3.8432 -0.6464 C 0 0 1 0 0 0 -4.1901 3.4600 0.0780 H 0 0 0 0 0 0 -2.9913 2.6060 -1.4284 C 0 0 0 0 0 0 -3.0035 2.6195 -2.6756 O 0 0 0 0 0 0 -4.9237 5.8462 -0.6395 C 0 0 0 0 0 0 -4.0194 6.5738 0.0158 C 0 0 0 0 0 0 2.1755 -0.3938 -1.2512 H 0 0 0 0 0 0 -0.0217 0.7429 -1.0282 H 0 0 0 0 0 0 1.8843 4.0278 1.0141 H 0 0 0 0 0 0 4.2307 0.6765 -0.3530 H 0 0 0 0 0 0 -1.2983 2.4066 -0.0784 H 0 0 0 0 0 0 -3.2669 6.6682 -2.5093 H 0 0 0 0 0 0 -2.1801 5.2686 -2.4489 H 0 0 0 0 0 0 -5.9977 5.8638 -0.5321 H 0 0 0 0 0 0 -4.1936 7.3201 0.7758 H 0 0 0 0 0 0 -2.5828 1.6537 -0.7252 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 10 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 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 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 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 22 35 1 0 0 0 24 25 2 0 0 0 24 33 1 0 0 0 25 34 1 0 0 0 M CHG 3 7 1 9 -1 35 -1 M END > ZINC02496084 > 13_S_11_20_15_14 > 15_S_13_25_17_16 > 18_R_20_24_17_19 > 20_R_22_13_18_21 > 35.2181 > 0.000138819 > 1 > 13_S_11_20_15_14 > 15_S_13_25_17_16 > 18_R_20_24_17_19 > 20_R_22_13_18_21 > 13_S_11_20_15_14 > 15_S_13_25_17_16 > 18_R_20_24_17_19 > 20_R_22_13_18_21 > ZINC02496084-214 $$$$ ZINC02500769 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -5.8323 -2.0920 0.3451 C 0 0 0 0 0 0 -4.4890 -2.0492 0.7768 C 0 0 0 0 0 0 -3.6498 -0.9617 0.4540 C 0 0 0 0 0 0 -4.2127 0.0926 -0.3227 C 0 0 0 0 0 0 -5.5521 0.0581 -0.7566 C 0 0 0 0 0 0 -6.3786 -1.0392 -0.4255 C 0 0 0 0 0 0 -7.7853 -1.0828 -0.8763 N 0 3 0 0 0 0 -8.2080 -0.1405 -1.5384 O 0 0 0 0 0 0 -8.4632 -2.0569 -0.5656 O 0 5 0 0 0 0 -2.9942 1.3334 -0.5980 S 0 0 0 0 0 0 -1.8484 0.3469 0.3178 C 0 0 0 0 0 0 -2.3232 -0.8042 0.8213 N 0 0 0 0 0 0 -0.5259 0.7976 0.5182 N 0 0 0 0 0 0 0.5723 0.1516 0.9307 C 0 0 0 0 0 0 0.6169 -1.0333 1.2668 O 0 0 0 0 0 0 1.8450 1.0008 1.0107 C 0 0 0 0 0 0 2.3608 1.4929 -0.3647 C 0 0 0 0 0 0 1.5631 2.6590 -0.9556 C 0 0 0 0 0 0 0.5266 3.0331 -0.3591 O 0 0 0 0 0 0 -6.4473 -2.9409 0.6087 H 0 0 0 0 0 0 -4.0722 -2.8532 1.3640 H 0 0 0 0 0 0 -5.9421 0.8759 -1.3447 H 0 0 0 0 0 0 -0.3044 1.7535 0.1858 H 0 0 0 0 0 0 1.6671 1.8471 1.6754 H 0 0 0 0 0 0 2.6216 0.4033 1.4865 H 0 0 0 0 0 0 3.3942 1.8234 -0.2696 H 0 0 0 0 0 0 2.3607 0.6773 -1.0877 H 0 0 0 0 0 0 1.9934 3.1418 -2.0199 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 3 7 1 9 -1 28 -1 M END > ZINC02500769 > -48.1865 > 0.000155681 > 1 > ZINC02500769-215 $$$$ ZINC02503443 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 5.3168 2.4166 -2.1722 C 0 0 0 0 0 0 6.7138 2.2611 -2.2617 C 0 0 0 0 0 0 7.4252 1.6650 -1.2044 C 0 0 0 0 0 0 6.7401 1.2251 -0.0571 C 0 0 0 0 0 0 5.3432 1.3801 0.0335 C 0 0 0 0 0 0 4.6230 1.9759 -1.0264 C 0 0 0 0 0 0 3.2899 2.1437 -0.9772 N 0 0 0 0 0 0 2.3703 1.8777 0.1275 C 0 0 1 0 0 0 2.7486 2.3134 1.0527 H 0 0 0 0 0 0 0.9603 2.4387 -0.1149 C 0 0 0 0 0 0 0.8399 3.5986 -0.5106 O 0 0 0 0 0 0 -0.0463 1.5606 0.0821 N 0 0 0 0 0 0 0.3691 0.3097 0.3375 C 0 0 0 0 0 0 -0.3641 -0.6607 0.5277 O 0 0 0 0 0 0 2.1034 0.1162 0.3583 S 0 0 0 0 0 0 -1.4670 1.9393 -0.0058 C 0 0 0 0 0 0 -2.0210 2.4314 1.3519 C 0 0 0 0 0 0 -3.4845 2.8760 1.2772 C 0 0 0 0 0 0 -4.0806 2.7841 0.1816 O 0 0 0 0 0 0 9.4276 1.4417 -1.3336 Br 0 0 0 0 0 0 4.7847 2.8748 -2.9932 H 0 0 0 0 0 0 7.2416 2.5984 -3.1410 H 0 0 0 0 0 0 7.2880 0.7692 0.7537 H 0 0 0 0 0 0 4.8396 1.0378 0.9246 H 0 0 0 0 0 0 2.8763 2.7869 -1.6454 H 0 0 0 0 0 0 -1.6030 2.7195 -0.7575 H 0 0 0 0 0 0 -2.0665 1.0971 -0.3571 H 0 0 0 0 0 0 -1.9527 1.6435 2.1012 H 0 0 0 0 0 0 -1.4418 3.2786 1.7173 H 0 0 0 0 0 0 -3.9797 3.3071 2.3397 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC02503443 > 8_R_15_7_10_9 > 8.88481 > 7.69528e-05 > 1 > 8_R_15_7_10_9 > 8_R_15_7_10_9 > ZINC02503443-216 $$$$ ZINC02506675 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 6.2435 5.5902 0.6828 C 0 0 0 0 0 0 6.3815 6.9862 0.6475 C 0 0 0 0 0 0 5.2590 7.7816 0.3771 C 0 0 0 0 0 0 4.0047 7.1821 0.1486 C 0 0 0 0 0 0 3.8329 5.7709 0.1863 C 0 0 0 0 0 0 4.9869 4.9928 0.4501 C 0 0 0 0 0 0 4.8917 3.6005 0.5239 C 0 0 0 0 0 0 3.6773 2.9274 0.3020 C 0 0 0 0 0 0 2.5135 3.6666 -0.1017 C 0 0 0 0 0 0 2.5829 5.1088 -0.0456 C 0 0 0 0 0 0 1.3651 5.8234 -0.2194 C 0 0 0 0 0 0 0.1730 5.1893 -0.4927 C 0 0 0 0 0 0 0.1059 3.8136 -0.6796 C 0 0 0 0 0 0 1.2836 3.0481 -0.5441 C 0 0 0 0 0 0 1.1797 1.6290 -1.0368 C 0 0 0 0 0 0 2.1697 1.1303 -1.6126 O 0 0 0 0 0 0 -0.8395 6.0862 -0.5987 O 0 0 0 0 0 0 -0.2624 7.3334 -0.3683 C 0 0 0 0 0 0 1.1074 7.1602 -0.1340 O 0 0 0 0 0 0 3.6805 1.5004 0.6901 N 0 3 0 0 0 0 2.8672 1.1492 1.5418 O 0 0 0 0 0 0 4.6360 0.8129 0.3294 O 0 5 0 0 0 0 5.3928 9.1383 0.3330 O 0 0 0 0 0 0 7.1093 4.9787 0.8903 H 0 0 0 0 0 0 7.3440 7.4434 0.8231 H 0 0 0 0 0 0 3.1948 7.8476 -0.0767 H 0 0 0 0 0 0 5.7585 3.0205 0.8050 H 0 0 0 0 0 0 -0.8187 3.3437 -0.9841 H 0 0 0 0 0 0 -0.7295 7.7943 0.5023 H 0 0 0 0 0 0 -0.4095 7.9681 -1.2425 H 0 0 0 0 0 0 4.5817 9.5766 0.1282 H 0 0 0 0 0 0 0.0870 1.0317 -0.9258 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 31 1 0 0 0 M CHG 3 20 1 22 -1 32 -1 M END > ZINC02506675 > 38.4306 > 0.00010661 > 1 > ZINC02506675-217 $$$$ ZINC02509141 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.9823 2.0247 0.3679 C 0 0 0 0 0 0 -0.2233 1.3486 0.6360 C 0 0 0 0 0 0 -1.4360 2.0650 0.7943 C 0 0 0 0 0 0 -1.4043 3.4727 0.6815 C 0 0 0 0 0 0 -0.1959 4.1438 0.4117 C 0 0 0 0 0 0 1.0117 3.4290 0.2537 C 0 0 0 0 0 0 2.2935 4.0842 -0.0631 C 0 0 0 0 0 0 2.4912 5.2452 -0.7207 C 0 0 0 0 0 0 3.7780 5.8546 -0.9525 C 0 0 0 0 0 0 4.8994 5.4872 -0.6106 O 0 0 0 0 0 0 3.4886 6.9532 -1.6489 N 0 0 0 0 0 0 2.1839 7.0988 -1.8888 C 0 0 0 0 0 0 1.6597 8.0123 -2.5135 O 0 0 0 0 0 0 1.5638 6.0642 -1.3287 N 0 0 0 0 0 0 -2.8418 4.4107 0.8739 Cl 0 0 0 0 0 0 -2.6499 1.4661 1.0540 O 0 0 0 0 0 0 -2.6897 0.0433 1.1720 C 0 0 0 0 0 0 -4.1131 -0.4606 1.4229 C 0 0 0 0 0 0 -4.9651 -0.2518 0.5310 O 0 0 0 0 0 0 1.8879 1.4485 0.2439 H 0 0 0 0 0 0 -0.1948 0.2727 0.7136 H 0 0 0 0 0 0 -0.2173 5.2202 0.3574 H 0 0 0 0 0 0 3.1702 3.5864 0.3306 H 0 0 0 0 0 0 4.1828 7.6046 -1.9700 H 0 0 0 0 0 0 0.5755 5.8701 -1.3691 H 0 0 0 0 0 0 -2.3351 -0.4252 0.2535 H 0 0 0 0 0 0 -2.0509 -0.2862 1.9926 H 0 0 0 0 0 0 -4.3126 -1.0942 2.4835 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC02509141 > 4.23808 > 0.00015444 > 1 > ZINC02509141-218 $$$$ ZINC02523037 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.4302 1.3270 0.0536 C 0 0 0 0 0 0 -2.3714 -0.0864 0.0185 C 0 0 0 0 0 0 -1.1263 -0.7523 -0.0067 C 0 0 0 0 0 0 0.0492 0.0226 0.0106 C 0 0 0 0 0 0 -0.0104 1.4212 0.0347 C 0 0 0 0 0 0 -1.2445 2.0943 0.0592 C 0 0 0 0 0 0 1.3500 1.9400 0.0146 C 0 0 0 0 0 0 1.8294 3.2639 0.0160 C 0 0 0 0 0 0 3.2279 3.4710 -0.0224 C 0 0 0 0 0 0 4.1134 2.3681 -0.0610 C 0 0 0 0 0 0 3.6242 1.0447 -0.0652 C 0 0 0 0 0 0 2.2305 0.8518 -0.0214 C 0 0 0 0 0 0 1.4922 -0.4753 -0.0106 C 0 0 1 0 0 0 1.6899 -1.0039 -0.9435 H 0 0 0 0 0 0 1.8684 -1.3367 1.2058 C 0 0 0 0 0 0 1.1568 -2.5656 1.1748 O 0 0 0 0 0 0 1.0968 -3.3250 2.2732 C 0 0 0 0 0 0 1.6366 -3.0434 3.3419 O 0 0 0 0 0 0 0.1481 -4.8679 2.1719 Cl 0 0 0 0 0 0 5.8857 2.6457 -0.1232 S 0 0 0 0 0 0 6.0620 3.9290 0.5745 O 0 0 0 0 0 0 6.4385 1.4757 0.5779 O 0 0 0 0 0 0 -3.3884 1.8248 0.0714 H 0 0 0 0 0 0 -3.2859 -0.6612 0.0094 H 0 0 0 0 0 0 -1.0790 -1.8308 -0.0380 H 0 0 0 0 0 0 -1.2804 3.1734 0.0777 H 0 0 0 0 0 0 1.1510 4.1026 0.0421 H 0 0 0 0 0 0 3.6497 4.4657 -0.0247 H 0 0 0 0 0 0 4.3274 0.2252 -0.0999 H 0 0 0 0 0 0 2.9384 -1.5483 1.2018 H 0 0 0 0 0 0 1.6503 -0.7873 2.1234 H 0 0 0 0 0 0 6.1611 2.6838 -1.5671 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 13 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC02523037 > 13_S_15_12_4_14 > 27.0536 > 0.000105262 > 1 > 13_S_15_12_4_14 > 13_S_15_12_4_14 > ZINC02523037-219 $$$$ ZINC02524532 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.1070 3.1799 0.2247 C 0 0 0 0 0 0 1.1069 1.7747 0.3405 C 0 0 0 0 0 0 -0.0988 1.0576 0.2054 C 0 0 0 0 0 0 -1.2997 1.7512 -0.0459 C 0 0 0 0 0 0 -1.3034 3.1562 -0.1628 C 0 0 0 0 0 0 -0.0960 3.8707 -0.0274 C 0 0 0 0 0 0 -2.8320 0.8340 -0.1764 S 0 0 0 0 0 0 -3.8264 1.6995 -0.8344 O 0 0 0 0 0 0 -2.5080 -0.4668 -0.7899 O 0 0 0 0 0 0 -3.2806 0.5750 1.5625 C 0 0 0 0 0 0 -3.8824 1.5892 2.3482 C 0 0 0 0 0 0 -4.1354 1.2996 3.6990 C 0 0 0 0 0 0 -3.7692 0.0500 4.2298 C 0 0 0 0 0 0 -3.1554 -0.8763 3.3633 C 0 0 0 0 0 0 -2.9027 -0.6216 2.0669 N 0 0 0 0 0 0 -4.0181 -0.2226 5.6571 C 0 0 0 0 0 0 -3.6807 -1.3310 6.3424 C 0 0 0 0 0 0 -3.9654 -1.5489 7.8518 C 0 0 0 0 0 0 -4.8905 -0.8648 8.3406 O 0 0 0 0 0 0 -4.2802 3.1641 1.7525 Cl 0 0 0 0 0 0 2.0320 3.7289 0.3303 H 0 0 0 0 0 0 2.0291 1.2460 0.5349 H 0 0 0 0 0 0 -0.1137 -0.0202 0.2942 H 0 0 0 0 0 0 -2.2312 3.6766 -0.3555 H 0 0 0 0 0 0 -0.0947 4.9477 -0.1156 H 0 0 0 0 0 0 -4.5933 2.0448 4.3329 H 0 0 0 0 0 0 -2.8422 -1.8491 3.7108 H 0 0 0 0 0 0 -4.5289 0.5491 6.2185 H 0 0 0 0 0 0 -3.1734 -2.1483 5.8585 H 0 0 0 0 0 0 -3.2099 -2.3591 8.4266 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC02524532 > 17.5234 > 8.04615e-05 > 1 > ZINC02524532-220 $$$$ ZINC02527924 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.4392 0.8752 1.2103 C 0 0 0 0 0 0 -0.8454 0.5123 1.6591 C 0 0 0 0 0 0 -1.9182 1.4157 1.5266 C 0 0 0 0 0 0 -1.7156 2.6835 0.9461 C 0 0 0 0 0 0 -0.4299 3.0453 0.4925 C 0 0 0 0 0 0 0.6471 2.1404 0.6267 C 0 0 0 0 0 0 -0.2435 4.3757 -0.1278 C 0 0 0 0 0 0 0.8740 4.7754 -0.4720 O 0 0 0 0 0 0 -1.4653 5.1932 -0.2715 C 0 0 0 0 0 0 -2.6541 4.7573 0.2179 C 0 0 0 0 0 0 -2.7852 3.5403 0.8494 O 0 0 0 0 0 0 -3.9113 5.5258 0.1638 C 0 0 0 0 0 0 -4.4389 5.9748 1.3950 C 0 0 0 0 0 0 -5.6558 6.6832 1.4380 C 0 0 0 0 0 0 -6.3625 6.9400 0.2480 C 0 0 0 0 0 0 -5.8523 6.4814 -0.9826 C 0 0 0 0 0 0 -4.6361 5.7662 -1.0324 C 0 0 0 0 0 0 -4.0323 5.2217 -2.6407 S 0 0 0 0 0 0 -5.1777 5.3964 -3.5465 O 0 0 0 0 0 0 -2.9175 6.1538 -2.8746 O 0 0 0 0 0 0 -1.3195 6.3822 -0.8807 O 0 0 0 0 0 0 1.2631 0.1832 1.3053 H 0 0 0 0 0 0 -1.0113 -0.4593 2.0998 H 0 0 0 0 0 0 -2.9062 1.1395 1.8642 H 0 0 0 0 0 0 1.6302 2.4176 0.2728 H 0 0 0 0 0 0 -3.9023 5.7727 2.3102 H 0 0 0 0 0 0 -6.0467 7.0270 2.3839 H 0 0 0 0 0 0 -7.2951 7.4838 0.2728 H 0 0 0 0 0 0 -6.3859 6.6714 -1.9024 H 0 0 0 0 0 0 -1.9394 6.3901 -1.6240 H 0 0 0 0 0 0 -3.6226 3.8273 -2.4246 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 31 1 0 0 0 21 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC02527924 > 22.7982 > 9.82753e-05 > 1 > ZINC02527924-221 $$$$ ZINC02535211 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -1.2352 3.3256 0.0271 C 0 0 0 0 0 0 -2.4333 4.0671 0.0357 C 0 0 0 0 0 0 -3.6864 3.4029 0.0364 C 0 0 0 0 0 0 -3.7069 1.9939 0.0284 C 0 0 0 0 0 0 -2.5068 1.2558 0.0198 C 0 0 0 0 0 0 -1.2596 1.9150 0.0191 C 0 0 0 0 0 0 0.0233 1.1279 0.0099 C 0 0 0 0 0 0 -0.0401 -0.1218 0.0029 O 0 0 0 0 0 0 -4.9075 4.0429 0.0445 O 0 0 0 0 0 0 -4.9099 5.4342 0.0523 C 0 0 0 0 0 0 -6.2897 5.8832 0.0598 N 0 0 0 0 0 0 -7.4458 5.1242 0.0594 C 0 0 0 0 0 0 -8.4811 6.0092 0.0682 C 0 0 0 0 0 0 -7.8808 7.3041 0.0735 C 0 0 0 0 0 0 -6.5503 7.2134 0.0683 N 0 0 0 0 0 0 -8.6168 8.5895 0.0835 N 0 3 0 0 0 0 -7.9594 9.6271 0.0876 O 0 0 0 0 0 0 -9.8434 8.5755 0.0874 O 0 5 0 0 0 0 -10.1565 5.5798 0.0716 Cl 0 0 0 0 0 0 -0.2787 3.8291 0.0266 H 0 0 0 0 0 0 -2.3514 5.1420 0.0416 H 0 0 0 0 0 0 -4.6491 1.4681 0.0288 H 0 0 0 0 0 0 -2.5266 0.1751 0.0137 H 0 0 0 0 0 0 -4.4183 5.8160 0.9491 H 0 0 0 0 0 0 -4.4247 5.8261 -0.8436 H 0 0 0 0 0 0 -7.4278 4.0436 0.0531 H 0 0 0 0 0 0 1.1081 1.7520 0.0096 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 3 16 1 18 -1 27 -1 M END > ZINC02535211 > 30.4968 > 0.000119375 > 1 > ZINC02535211-222 $$$$ ZINC02535569 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 3.1289 7.0803 0.0082 C 0 0 0 0 0 0 2.5562 5.7932 0.0070 C 0 0 0 0 0 0 3.3798 4.6394 -0.0057 C 0 0 0 0 0 0 4.7822 4.8091 -0.0172 C 0 0 0 0 0 0 5.3505 6.0961 -0.0160 C 0 0 0 0 0 0 4.5321 7.2465 -0.0033 C 0 0 0 0 0 0 5.1330 8.5948 -0.0022 N 0 3 0 0 0 0 4.3811 9.5641 0.0090 O 0 0 0 0 0 0 6.3566 8.6839 -0.0124 O 0 5 0 0 0 0 5.8280 3.4347 -0.0330 Cl 0 0 0 0 0 0 2.8964 3.3480 -0.0076 O 0 0 0 0 0 0 1.5135 3.1642 0.0036 C 0 0 0 0 0 0 1.2259 1.7466 -0.0006 N 0 0 0 0 0 0 2.0873 0.6688 -0.0134 C 0 0 0 0 0 0 1.3191 -0.4594 -0.0120 C 0 0 0 0 0 0 -0.0213 0.0281 0.0022 C 0 0 0 0 0 0 -0.0640 1.3612 0.0089 N 0 0 0 0 0 0 -1.1553 -0.9736 0.0074 C 0 0 0 0 0 0 -0.8749 -2.1964 -0.0009 O 0 0 0 0 0 0 2.4817 7.9460 0.0180 H 0 0 0 0 0 0 1.4790 5.7197 0.0161 H 0 0 0 0 0 0 6.4259 6.1945 -0.0250 H 0 0 0 0 0 0 1.0509 3.5935 -0.8863 H 0 0 0 0 0 0 1.0666 3.5850 0.9056 H 0 0 0 0 0 0 3.1593 0.7950 -0.0222 H 0 0 0 0 0 0 1.6247 -1.4946 -0.0196 H 0 0 0 0 0 0 -2.3364 -0.5575 0.0198 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 M CHG 3 7 1 9 -1 27 -1 M END > ZINC02535569 > 32.3885 > 0.000175894 > 1 > ZINC02535569-223 $$$$ ZINC02535908 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -6.7969 8.4540 0.1109 C 0 0 0 0 0 0 -7.4661 7.2175 0.0749 C 0 0 0 0 0 0 -6.7473 5.9990 0.0457 C 0 0 0 0 0 0 -5.3242 6.0275 0.0398 C 0 0 0 0 0 0 -4.6628 7.2847 0.0766 C 0 0 0 0 0 0 -5.3938 8.4855 0.1138 C 0 0 0 0 0 0 -4.7468 9.6732 0.1479 F 0 0 0 0 0 0 -4.6439 4.8277 -0.0246 O 0 0 0 0 0 0 -3.2508 4.8426 0.0413 C 0 0 0 0 0 0 -2.7734 3.4773 0.0353 N 0 0 0 0 0 0 -3.4814 2.2958 0.1053 C 0 0 0 0 0 0 -2.5573 1.2961 0.0716 C 0 0 0 0 0 0 -1.2791 1.9412 -0.0167 C 0 0 0 0 0 0 -1.4432 3.2698 -0.0342 N 0 0 0 0 0 0 0.0359 1.1886 -0.0771 C 0 0 0 0 0 0 0.0534 -0.0626 -0.0551 O 0 0 0 0 0 0 -2.9631 -0.3870 0.1324 Cl 0 0 0 0 0 0 -7.5074 4.7301 0.0166 N 0 3 0 0 0 0 -8.5964 4.7391 -0.5513 O 0 0 0 0 0 0 -7.0539 3.7474 0.5931 O 0 5 0 0 0 0 -7.3549 9.3785 0.1363 H 0 0 0 0 0 0 -8.5464 7.1991 0.0749 H 0 0 0 0 0 0 -3.5865 7.3641 0.0703 H 0 0 0 0 0 0 -2.8996 5.3064 0.9646 H 0 0 0 0 0 0 -2.8206 5.3472 -0.8255 H 0 0 0 0 0 0 -4.5581 2.2655 0.1727 H 0 0 0 0 0 0 1.0961 1.8540 -0.1493 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 3 18 1 20 -1 27 -1 M END > ZINC02535908 > 68.3645 > 0.000126193 > 1 > ZINC02535908-224 $$$$ ZINC02536029 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -7.4724 7.1796 0.0021 C 0 0 0 0 0 0 -6.7085 5.9965 0.0014 C 0 0 0 0 0 0 -5.3002 6.0447 0.0389 C 0 0 0 0 0 0 -4.6601 7.3098 0.0776 C 0 0 0 0 0 0 -5.4234 8.4935 0.0784 C 0 0 0 0 0 0 -6.8283 8.4302 0.0407 C 0 0 0 0 0 0 -4.5024 10.2898 0.1336 Br 0 0 0 0 0 0 -4.6406 4.8349 0.0350 O 0 0 0 0 0 0 -3.2461 4.8504 0.0738 C 0 0 0 0 0 0 -2.7662 3.4847 0.0634 N 0 0 0 0 0 0 -3.4812 2.3038 0.0266 C 0 0 0 0 0 0 -2.5539 1.3088 0.0268 C 0 0 0 0 0 0 -1.2802 1.9433 0.0796 C 0 0 0 0 0 0 -1.4308 3.2745 0.0926 N 0 0 0 0 0 0 -0.0066 1.1333 0.1232 C 0 0 0 0 0 0 -0.0712 -0.1116 0.2250 O 0 0 0 0 0 0 -2.8561 -0.1204 -0.0249 N 0 3 0 0 0 0 -3.2801 -0.6381 1.0055 O 0 0 0 0 0 0 -2.8750 -0.6540 -1.1309 O 0 5 0 0 0 0 -8.5508 7.1257 -0.0268 H 0 0 0 0 0 0 -7.2053 5.0371 -0.0282 H 0 0 0 0 0 0 -3.5854 7.4039 0.1072 H 0 0 0 0 0 0 -7.4068 9.3422 0.0415 H 0 0 0 0 0 0 -2.8822 5.3223 0.9880 H 0 0 0 0 0 0 -2.8328 5.3534 -0.8022 H 0 0 0 0 0 0 -4.5584 2.2675 -0.0022 H 0 0 0 0 0 0 1.0875 1.7383 0.0702 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 3 17 1 19 -1 27 -1 M END > ZINC02536029 > 16.1135 > 0.000108863 > 1 > ZINC02536029-225 $$$$ ZINC02536917 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 1.1388 1.5618 0.7183 C 0 0 0 0 0 0 -0.0090 0.8505 0.3258 C 0 0 0 0 0 0 -1.1030 1.5362 -0.2343 C 0 0 0 0 0 0 -1.0576 2.9410 -0.4108 C 0 0 0 0 0 0 0.1064 3.6526 -0.0347 C 0 0 0 0 0 0 1.1928 2.9566 0.5408 C 0 0 0 0 0 0 0.1259 5.1152 -0.2323 C 0 0 0 0 0 0 1.1017 5.9376 -0.6769 C 0 0 0 0 0 0 2.4219 5.5969 -1.2210 C 0 0 0 0 0 0 2.8390 4.4531 -1.3868 O 0 0 0 0 0 0 3.1867 6.7050 -1.5656 N 0 0 0 0 0 0 2.5730 7.7955 -1.4002 C 0 0 0 0 0 0 0.9387 7.6696 -0.7671 S 0 0 0 0 0 0 3.3824 9.3161 -1.8027 S 0 0 0 0 0 0 -2.0960 3.6686 -0.9489 O 0 0 0 0 0 0 -3.3948 3.0785 -0.9786 C 0 0 0 0 0 0 -4.4840 4.1213 -1.2576 C 0 0 0 0 0 0 -4.2390 5.3223 -1.0015 O 0 0 0 0 0 0 1.9774 1.0406 1.1554 H 0 0 0 0 0 0 -0.0555 -0.2204 0.4558 H 0 0 0 0 0 0 -1.9718 0.9684 -0.5299 H 0 0 0 0 0 0 2.0722 3.4947 0.8597 H 0 0 0 0 0 0 -0.7936 5.5945 0.0785 H 0 0 0 0 0 0 4.5185 8.7524 -2.2195 H 0 0 0 0 0 0 -3.4371 2.3120 -1.7529 H 0 0 0 0 0 0 -3.6304 2.6122 -0.0215 H 0 0 0 0 0 0 -5.5701 3.6870 -1.7023 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC02536917 > 24.3812 > 8.78235e-05 > 1 > ZINC02536917-226 $$$$ ZINC02548189 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 5.9564 -0.0299 -0.0551 C 0 0 0 0 0 0 4.6455 0.5308 -0.0428 C 0 0 0 0 0 0 3.6506 -0.4155 -0.0356 C 0 0 0 0 0 0 4.3233 -2.0287 -0.0439 S 0 0 0 0 0 0 5.9472 -1.3997 -0.0571 C 0 0 0 0 0 0 2.2160 -0.2052 -0.0227 C 0 0 0 0 0 0 1.2222 -1.1564 -0.0163 C 0 0 0 0 0 0 -0.0695 -0.6277 -0.0039 N 0 0 0 0 0 0 -0.0711 0.7082 -0.0010 C 0 0 0 0 0 0 1.5404 1.4077 -0.0133 S 0 0 0 0 0 0 -1.2270 1.5235 0.0109 N 0 0 0 0 0 0 -2.5243 1.1858 0.0210 C 0 0 0 0 0 0 -2.9512 0.0311 0.0217 O 0 0 0 0 0 0 -3.3288 2.3896 0.0309 C 0 0 0 0 0 0 -4.6719 2.3504 0.0420 C 0 0 0 0 0 0 -5.5582 3.6110 0.0527 C 0 0 0 0 0 0 -4.9503 4.7051 0.0498 O 0 0 0 0 0 0 6.8449 0.5850 -0.0620 H 0 0 0 0 0 0 4.4813 1.5985 -0.0398 H 0 0 0 0 0 0 6.7870 -2.0788 -0.0654 H 0 0 0 0 0 0 1.3392 -2.2301 -0.0197 H 0 0 0 0 0 0 -1.0667 2.5159 0.0119 H 0 0 0 0 0 0 -2.8651 3.3660 0.0296 H 0 0 0 0 0 0 -5.1864 1.4013 0.0438 H 0 0 0 0 0 0 -6.7895 3.4107 0.0631 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 20 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC02548189 > -38.2614 > 0.000146714 > 1 > ZINC02548189-227 $$$$ ZINC02548741 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 4.0395 4.3555 -2.3572 C 0 0 0 0 0 0 4.2447 4.1820 -3.7368 C 0 0 0 0 0 0 4.2309 2.8866 -4.2825 C 0 0 0 0 0 0 4.0133 1.7657 -3.4592 C 0 0 0 0 0 0 3.7678 1.9268 -2.0668 C 0 0 0 0 0 0 3.8051 3.2388 -1.5323 C 0 0 0 0 0 0 3.4937 0.8410 -1.2917 N 0 0 0 0 0 0 3.5125 -0.4816 -1.9313 C 0 0 0 0 0 0 4.4108 -0.5311 -3.1813 C 0 0 2 0 0 0 5.4536 -0.3941 -2.8912 H 0 0 0 0 0 0 4.0370 0.5306 -4.0551 O 0 0 0 0 0 0 4.3093 -1.8849 -3.9137 C 0 0 0 0 0 0 5.0309 -2.0406 -4.9240 O 0 0 0 0 0 0 2.7130 0.8830 0.2662 S 0 0 0 0 0 0 3.5815 1.6587 1.1661 O 0 0 0 0 0 0 2.3114 -0.4913 0.6016 O 0 0 0 0 0 0 1.2050 1.8002 0.0226 C 0 0 0 0 0 0 0.1588 1.4255 -0.7777 C 0 0 0 0 0 0 -0.9057 2.3766 -0.7796 C 0 0 0 0 0 0 -0.6524 3.4605 0.0230 C 0 0 0 0 0 0 0.9078 3.3332 0.7990 S 0 0 0 0 0 0 4.0598 5.3458 -1.9271 H 0 0 0 0 0 0 4.4227 5.0348 -4.3750 H 0 0 0 0 0 0 4.4026 2.7364 -5.3382 H 0 0 0 0 0 0 3.6552 3.4204 -0.4809 H 0 0 0 0 0 0 3.8625 -1.2366 -1.2264 H 0 0 0 0 0 0 2.4912 -0.7572 -2.1973 H 0 0 0 0 0 0 0.1391 0.5107 -1.3535 H 0 0 0 0 0 0 -1.8030 2.2305 -1.3640 H 0 0 0 0 0 0 -1.2775 4.3222 0.2056 H 0 0 0 0 0 0 3.5301 -2.7519 -3.4551 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC02548741 > 9_S_11_12_8_10 > 21.6528 > 0.000100633 > 1 > 9_S_11_12_8_10 > 9_S_11_12_8_10 > ZINC02548741-228 $$$$ ZINC02552090 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.9933 0.4810 -0.9716 C 0 0 0 0 0 0 4.2462 0.0886 -0.4612 C 0 0 0 0 0 0 4.4100 -0.1350 0.9182 C 0 0 0 0 0 0 3.3190 0.0361 1.7901 C 0 0 0 0 0 0 2.0656 0.4292 1.2825 C 0 0 0 0 0 0 1.8892 0.6486 -0.1005 C 0 0 0 0 0 0 0.5967 1.0532 -0.5255 N 0 0 0 0 0 0 0.0568 1.0914 -1.7561 C 0 0 0 0 0 0 0.6496 0.7997 -2.7915 O 0 0 0 0 0 0 -1.4061 1.5344 -1.8259 C 0 0 0 0 0 0 -2.2837 0.6567 -1.0301 N 0 0 0 0 0 0 -2.4824 0.8385 0.2925 C 0 0 0 0 0 0 -1.8122 1.6483 0.9427 O 0 0 0 0 0 0 -3.5109 -0.0428 0.8313 C 0 0 0 0 0 0 -3.8651 -0.0576 2.1280 C 0 0 0 0 0 0 -4.9361 -0.9723 2.7201 C 0 0 0 0 0 0 -4.5124 -2.0230 3.2415 O 0 0 0 0 0 0 -4.1626 -1.0358 -0.4725 S 0 0 0 0 0 0 -3.0950 -0.2463 -1.5860 C 0 0 0 0 0 0 -3.1165 -0.5107 -2.7889 O 0 0 0 0 0 0 5.9468 -0.6126 1.5393 Cl 0 0 0 0 0 0 2.9063 0.6519 -2.0337 H 0 0 0 0 0 0 5.0832 -0.0400 -1.1310 H 0 0 0 0 0 0 3.4426 -0.1352 2.8491 H 0 0 0 0 0 0 1.2365 0.5544 1.9654 H 0 0 0 0 0 0 -0.0534 1.3082 0.2128 H 0 0 0 0 0 0 -1.4793 2.5652 -1.4757 H 0 0 0 0 0 0 -1.7140 1.5635 -2.8727 H 0 0 0 0 0 0 -3.3793 0.6086 2.8230 H 0 0 0 0 0 0 -6.1105 -0.5706 2.5961 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M CHG 1 30 -1 M END > ZINC02552090 > -67.0689 > 0.00015301 > 1 > ZINC02552090-229 $$$$ ZINC02565362 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.0853 0.0472 -0.8050 C 0 0 0 0 0 0 0.0021 1.3306 -0.2426 C 0 0 0 0 0 0 1.2557 1.9247 -0.0244 C 0 0 0 0 0 0 2.4536 1.2436 -0.3563 C 0 0 0 0 0 0 2.3436 -0.0414 -0.9368 C 0 0 0 0 0 0 1.0879 -0.6491 -1.1645 C 0 0 0 0 0 0 1.0026 -1.9893 -1.7767 N 0 3 0 0 0 0 -0.1093 -2.4845 -1.9502 O 0 0 0 0 0 0 2.0429 -2.5599 -2.0951 O 0 5 0 0 0 0 3.7693 1.8779 -0.0907 C 0 0 0 0 0 0 4.9670 1.2935 0.1537 C 0 0 0 0 0 0 6.2221 2.0315 0.2697 C 0 0 0 0 0 0 6.3251 3.2553 0.1443 O 0 0 0 0 0 0 7.2830 1.2062 0.4389 N 0 0 0 0 0 0 7.0429 -0.1318 0.4228 C 0 0 0 0 0 0 8.1063 -1.4287 0.3597 S 0 0 0 0 0 0 5.3363 -0.4069 0.3596 S 0 0 0 0 0 0 8.6617 1.7427 0.4656 C 0 0 0 0 0 0 9.2017 1.8457 1.8911 C 0 0 0 0 0 0 8.4909 1.4068 2.8228 O 0 0 0 0 0 0 -1.0568 -0.3923 -0.9663 H 0 0 0 0 0 0 -0.8911 1.8743 0.0259 H 0 0 0 0 0 0 3.2289 -0.5682 -1.2456 H 0 0 0 0 0 0 3.7474 2.9574 -0.1665 H 0 0 0 0 0 0 9.3506 1.1402 -0.1244 H 0 0 0 0 0 0 8.7181 2.7392 0.0276 H 0 0 0 0 0 0 10.3456 2.3322 2.0167 O 0 5 0 0 0 0 1.2676 3.1785 0.5094 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 18 26 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 M CHG 4 7 1 9 -1 27 -1 28 -1 M END > ZINC02565362 > -25.6686 > 8.18861e-05 > 1 > ZINC02565362-230 $$$$ ZINC02565917 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 4.3688 -1.1398 -4.6363 C 0 0 0 0 0 0 5.6520 -0.9486 -4.0870 C 0 0 0 0 0 0 5.7894 -0.5012 -2.7577 C 0 0 0 0 0 0 4.6459 -0.2398 -1.9766 C 0 0 0 0 0 0 3.3613 -0.4418 -2.5250 C 0 0 0 0 0 0 3.2250 -0.8879 -3.8535 C 0 0 0 0 0 0 4.8531 0.3231 -0.3143 S 0 0 0 0 0 0 3.6021 1.6181 -0.0615 C 0 0 2 0 0 0 3.7081 2.3165 -0.8939 H 0 0 0 0 0 0 3.8375 2.3464 1.2756 C 0 0 2 0 0 0 3.6918 1.6282 2.0854 H 0 0 0 0 0 0 2.8491 3.5106 1.4329 C 0 0 1 0 0 0 3.0475 4.2678 0.6726 H 0 0 0 0 0 0 1.4056 2.9940 1.2821 C 0 0 2 0 0 0 1.1462 2.3515 2.1249 H 0 0 0 0 0 0 1.2930 2.1569 -0.0285 C 0 0 1 0 0 0 1.4774 2.8067 -0.8856 H 0 0 0 0 0 0 2.2803 1.1218 -0.0216 O 0 0 0 0 0 0 -0.1095 1.5639 -0.2692 C 0 0 0 0 0 0 -0.1893 0.5657 -1.0193 O 0 0 0 0 0 0 0.5007 4.0850 1.2615 O 0 0 0 0 0 0 3.1273 4.0516 2.7121 O 0 0 0 0 0 0 5.1650 2.8470 1.3559 O 0 0 0 0 0 0 4.2581 -1.4824 -5.6548 H 0 0 0 0 0 0 6.5301 -1.1448 -4.6838 H 0 0 0 0 0 0 6.7726 -0.3550 -2.3363 H 0 0 0 0 0 0 2.4664 -0.2687 -1.9415 H 0 0 0 0 0 0 2.2351 -1.0358 -4.2615 H 0 0 0 0 0 0 -0.3251 3.6627 0.9899 H 0 0 0 0 0 0 4.0746 4.0835 2.7430 H 0 0 0 0 0 0 5.7226 2.1345 1.0711 H 0 0 0 0 0 0 -1.0838 2.1491 0.2600 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 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 21 29 1 0 0 0 22 30 1 0 0 0 23 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC02565917 > 8_R_7_18_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_R_21_16_12_15 > 16_R_18_19_14_17 > 25.5655 > 0.000110256 > 1 > 8_R_7_18_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_R_21_16_12_15 > 16_R_18_19_14_17 > 8_R_7_18_10_9 > 10_S_23_8_12_11 > 12_R_22_10_14_13 > 14_R_21_16_12_15 > 16_R_18_19_14_17 > ZINC02565917-231 $$$$ ZINC02569307 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.1215 0.8261 1.0220 C 0 0 0 0 0 0 1.7921 -0.4100 0.4325 C 0 0 0 0 0 0 0.7559 -0.4833 -0.5184 C 0 0 0 0 0 0 0.0474 0.6789 -0.8786 C 0 0 0 0 0 0 0.3750 1.9144 -0.2880 C 0 0 0 0 0 0 1.4150 1.9908 0.6600 C 0 0 0 0 0 0 1.7165 3.1728 1.2144 N 0 0 0 0 0 0 2.6746 4.0506 0.8514 C 0 0 0 0 0 0 4.0230 3.7074 1.0948 C 0 0 0 0 0 0 5.0661 4.5825 0.7388 C 0 0 0 0 0 0 4.7727 5.8161 0.1291 C 0 0 0 0 0 0 3.4369 6.1710 -0.1229 C 0 0 0 0 0 0 2.3869 5.3070 0.2408 C 0 0 0 0 0 0 0.7270 5.9122 -0.1411 S 0 0 0 0 0 0 0.5880 5.6450 -1.5805 O 0 0 0 0 0 0 -0.1592 5.1033 0.7150 O 0 0 0 0 0 0 5.7641 6.6539 -0.2038 N 0 0 0 0 0 0 0.3553 -1.9994 -1.2388 Cl 0 0 0 0 0 0 2.9095 0.8787 1.7571 H 0 0 0 0 0 0 2.3328 -1.3012 0.7109 H 0 0 0 0 0 0 -0.7460 0.6302 -1.6087 H 0 0 0 0 0 0 -0.1674 2.8070 -0.5746 H 0 0 0 0 0 0 0.8481 3.7367 1.2069 H 0 0 0 0 0 0 4.2632 2.7666 1.5633 H 0 0 0 0 0 0 6.0867 4.2934 0.9359 H 0 0 0 0 0 0 3.1746 7.1078 -0.5927 H 0 0 0 0 0 0 6.6641 6.5508 0.2372 H 0 0 0 0 0 0 5.5095 7.5998 -0.4517 H 0 0 0 0 0 0 0.7832 7.3400 0.2115 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 29 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC02569307 > 23.9712 > 0.000122275 > 1 > ZINC02569307-232 $$$$ ZINC02569415 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -3.9258 6.2217 -1.1762 C 0 0 0 0 0 0 -3.9991 7.3390 -0.3302 C 0 0 0 0 0 0 -2.9012 7.6651 0.4856 C 0 0 0 0 0 0 -1.7217 6.8849 0.4883 C 0 0 0 0 0 0 -1.6379 5.7508 -0.3853 C 0 0 0 0 0 0 -2.7523 5.4466 -1.2060 C 0 0 0 0 0 0 -0.4058 4.8969 -0.5815 C 0 0 0 0 0 0 -0.1047 4.4963 -1.7129 O 0 0 0 0 0 0 0.2835 4.5070 0.4923 N 0 0 0 0 0 0 1.4433 3.7349 0.3705 N 0 0 0 0 0 0 1.3213 2.3992 0.3583 C 0 0 0 0 0 0 2.0478 1.6487 -0.5819 C 0 0 0 0 0 0 1.9053 0.2517 -0.5818 C 0 0 0 0 0 0 1.0520 -0.3413 0.3621 C 0 0 0 0 0 0 0.3715 0.4905 1.2689 C 0 0 0 0 0 0 0.5084 1.8282 1.2689 N 0 0 0 0 0 0 -0.6754 -0.2385 2.4300 Cl 0 0 0 0 0 0 -0.6221 7.3344 1.4151 C 0 0 0 0 0 0 -0.0329 6.4873 2.1217 O 0 0 0 0 0 0 -4.7597 5.9663 -1.8121 H 0 0 0 0 0 0 -4.8881 7.9506 -0.3056 H 0 0 0 0 0 0 -2.9488 8.5288 1.1344 H 0 0 0 0 0 0 -2.6973 4.6045 -1.8808 H 0 0 0 0 0 0 0.1617 5.0461 1.3664 H 0 0 0 0 0 0 2.0383 4.0944 -0.3576 H 0 0 0 0 0 0 2.6900 2.1299 -1.3045 H 0 0 0 0 0 0 2.4415 -0.3547 -1.2964 H 0 0 0 0 0 0 0.9138 -1.4106 0.3954 H 0 0 0 0 0 0 -0.3736 8.5561 1.4892 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC02569415 > -73.1127 > 0.000173018 > 1 > ZINC02569415-233 $$$$ ZINC02569442 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -0.4132 2.5650 1.9848 C 0 0 0 0 0 0 -0.9237 3.5388 2.8678 C 0 0 0 0 0 0 -2.2291 4.0414 2.6886 C 0 0 0 0 0 0 -3.0291 3.5670 1.6294 C 0 0 0 0 0 0 -2.5290 2.5799 0.7567 C 0 0 0 0 0 0 -1.2196 2.0885 0.9327 C 0 0 0 0 0 0 -0.5549 0.8915 -0.2278 S 0 0 0 0 0 0 -1.5548 -0.1729 -0.3994 O 0 0 0 0 0 0 0.8289 0.5514 0.1381 O 0 0 0 0 0 0 -0.5453 1.7735 -1.6924 N 0 0 0 0 0 0 0.1302 2.9787 -1.8604 C 0 0 0 0 0 0 1.1846 3.2521 -1.2925 O 0 0 0 0 0 0 -0.6022 4.0056 -2.7252 C 0 0 0 0 0 0 -2.0124 4.2670 -2.1663 C 0 0 0 0 0 0 -2.8491 5.3103 -2.9262 C 0 0 0 0 0 0 -4.2617 5.4217 -2.3423 C 0 0 0 0 0 0 -4.5497 4.7013 -1.3585 O 0 0 0 0 0 0 -2.8391 5.2374 3.7713 Cl 0 0 0 0 0 0 0.5940 2.1913 2.0984 H 0 0 0 0 0 0 -0.3113 3.9119 3.6749 H 0 0 0 0 0 0 -4.0203 3.9697 1.4646 H 0 0 0 0 0 0 -3.1429 2.2306 -0.0614 H 0 0 0 0 0 0 -1.4650 1.6951 -2.1177 H 0 0 0 0 0 0 -0.0278 4.9324 -2.7403 H 0 0 0 0 0 0 -0.6533 3.6435 -3.7519 H 0 0 0 0 0 0 -2.5823 3.3373 -2.1573 H 0 0 0 0 0 0 -1.9321 4.5894 -1.1265 H 0 0 0 0 0 0 -2.3807 6.2928 -2.8801 H 0 0 0 0 0 0 -2.9415 5.0418 -3.9780 H 0 0 0 0 0 0 -5.0305 6.2236 -2.9087 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC02569442 > -48.9646 > 0.000131511 > 1 > ZINC02569442-234 $$$$ ZINC02570255 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.7866 0.7406 5.4323 C 0 0 0 0 0 0 -2.5056 1.8868 5.8204 C 0 0 0 0 0 0 -2.6522 2.9771 4.9351 C 0 0 0 0 0 0 -2.0492 2.9148 3.6580 C 0 0 0 0 0 0 -1.3254 1.7655 3.2618 C 0 0 0 0 0 0 -1.2086 0.6764 4.1510 C 0 0 0 0 0 0 -0.7681 1.6150 1.9667 N 0 0 0 0 0 0 -0.2405 2.5499 1.1600 C 0 0 0 0 0 0 -0.0730 3.7255 1.4698 O 0 0 0 0 0 0 0.2172 2.0813 -0.2216 C 0 0 0 0 0 0 0.1965 0.2700 -0.4729 S 0 0 0 0 0 0 0.7257 0.2210 -2.1468 C 0 0 0 0 0 0 0.7691 -0.9201 -2.8307 N 0 0 0 0 0 0 0.5133 -1.8349 -2.4890 H 0 0 0 0 0 0 1.2124 -0.6806 -4.0851 N 0 0 0 0 0 0 1.4088 0.6368 -4.0608 C 0 0 0 0 0 0 1.1247 1.2554 -2.8761 N 0 0 0 0 0 0 -3.4587 4.1792 5.3457 C 0 0 0 0 0 0 -3.6340 5.1016 4.5192 O 0 0 0 0 0 0 -1.6904 -0.0872 6.1178 H 0 0 0 0 0 0 -2.9645 1.9417 6.7977 H 0 0 0 0 0 0 -2.1749 3.7563 2.9905 H 0 0 0 0 0 0 -0.6696 -0.2124 3.8614 H 0 0 0 0 0 0 -0.7223 0.6761 1.6049 H 0 0 0 0 0 0 1.2278 2.4545 -0.3903 H 0 0 0 0 0 0 -0.4245 2.5545 -0.9653 H 0 0 0 0 0 0 1.7716 1.1719 -4.9268 H 0 0 0 0 0 0 -3.9442 4.2073 6.4996 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC02570255 > -15.8845 > 0.000131872 > 1 > ZINC02570255-235 $$$$ ZINC02572343 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 -0.9304 3.5557 0.4089 C 0 0 0 0 0 0 -1.1538 2.1756 0.5648 C 0 0 0 0 0 0 -0.1449 1.2323 0.2799 C 0 0 0 0 0 0 1.1153 1.7269 -0.1665 C 0 0 0 0 0 0 1.3503 3.1044 -0.3252 C 0 0 0 0 0 0 0.3216 4.0218 -0.0388 C 0 0 0 0 0 0 0.5294 5.3347 -0.1911 N 0 0 0 0 0 0 2.2104 0.3779 -0.4513 S 0 0 0 0 0 0 0.9044 -0.7187 0.0284 C 0 0 0 0 0 0 -0.2502 -0.1426 0.4053 N 0 0 0 0 0 0 1.0984 -2.1729 0.0171 C 0 0 0 0 0 0 0.1467 -3.0126 -0.0194 N 0 0 0 0 0 0 0.5586 -4.4030 -0.2038 C 0 0 2 0 0 0 -0.1035 -5.0584 0.3620 H 0 0 0 0 0 0 2.0021 -4.5705 0.3028 C 0 0 0 0 0 0 2.7119 -2.9297 0.1367 S 0 0 0 0 0 0 0.4725 -4.8369 -1.6841 C 0 0 0 0 0 0 0.7247 -3.9896 -2.5713 O 0 0 0 0 0 0 -1.7283 4.2476 0.6352 H 0 0 0 0 0 0 -2.1102 1.8106 0.9029 H 0 0 0 0 0 0 2.3201 3.4303 -0.6664 H 0 0 0 0 0 0 1.3425 5.6738 -0.6847 H 0 0 0 0 0 0 -0.2472 5.9791 -0.1476 H 0 0 0 0 0 0 2.0054 -4.8642 1.3512 H 0 0 0 0 0 0 2.5715 -5.3091 -0.2637 H 0 0 0 0 0 0 0.2301 -6.0459 -1.8892 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC02572343 > 13_S_12_15_17_14 > -5.03817 > 0.000115248 > 1 > 13_S_12_15_17_14 > 13_S_12_15_17_14 > ZINC02572343-236 $$$$ ZINC02575591 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 4.7104 -0.9727 -1.4098 C 0 0 0 0 0 0 3.8095 -0.9256 -0.1803 C 0 0 0 0 0 0 4.0796 -1.6563 0.7722 O 0 0 0 0 0 0 2.6498 0.0103 -0.2079 C 0 0 0 0 0 0 1.8203 0.1199 0.9310 C 0 0 0 0 0 0 0.7184 0.9975 0.9346 C 0 0 0 0 0 0 0.4283 1.7866 -0.1958 C 0 0 0 0 0 0 1.2438 1.6690 -1.3447 C 0 0 0 0 0 0 2.3468 0.7926 -1.3482 C 0 0 0 0 0 0 -0.7102 2.6292 -0.1221 N 0 0 0 0 0 0 -0.9751 3.7733 -0.7707 C 0 0 0 0 0 0 -0.2443 4.2230 -1.6583 O 0 0 0 0 0 0 -2.2934 4.4702 -0.5025 C 0 0 0 0 0 0 -2.8949 5.1453 -1.5844 C 0 0 0 0 0 0 -4.0775 5.8796 -1.3996 C 0 0 0 0 0 0 -4.6219 5.9319 -0.1113 C 0 0 0 0 0 0 -4.0768 5.3085 0.9374 N 0 0 0 0 0 0 -2.9364 4.5854 0.7741 C 0 0 0 0 0 0 -2.4268 3.9006 2.0256 C 0 0 0 0 0 0 -2.2039 2.6656 1.9827 O 0 0 0 0 0 0 5.1252 0.0144 -1.6118 H 0 0 0 0 0 0 5.5345 -1.6658 -1.2438 H 0 0 0 0 0 0 4.1460 -1.3087 -2.2789 H 0 0 0 0 0 0 2.0244 -0.4680 1.8148 H 0 0 0 0 0 0 0.0922 1.0743 1.8152 H 0 0 0 0 0 0 1.0319 2.2426 -2.2344 H 0 0 0 0 0 0 2.9458 0.7375 -2.2438 H 0 0 0 0 0 0 -1.3322 2.4671 0.6915 H 0 0 0 0 0 0 -2.4478 5.1096 -2.5673 H 0 0 0 0 0 0 -4.5461 6.4000 -2.2194 H 0 0 0 0 0 0 -5.5259 6.4908 0.0798 H 0 0 0 0 0 0 -2.2315 4.5722 3.0620 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC02575591 > -8.35555 > 0.000134325 > 1 > ZINC02575591-237 $$$$ ZINC02578129 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -6.4364 2.8235 4.6988 C 0 0 0 0 0 0 -5.7435 2.0777 5.6749 C 0 0 0 0 0 0 -4.3577 2.2693 5.8530 C 0 0 0 0 0 0 -3.6744 3.2108 5.0570 C 0 0 0 0 0 0 -4.3674 3.9706 4.0979 C 0 0 0 0 0 0 -5.7476 3.7665 3.9088 C 0 0 0 0 0 0 -1.9124 3.4474 5.2845 S 0 0 0 0 0 0 -1.5705 3.0764 6.6670 O 0 0 0 0 0 0 -1.5191 4.7616 4.7558 O 0 0 0 0 0 0 -1.2105 2.2531 4.2780 N 0 0 1 0 0 0 -1.4698 2.3276 2.8981 N 0 0 0 0 0 0 -0.4963 2.7079 2.0729 C 0 0 0 0 0 0 0.6550 2.8632 2.4958 O 0 0 0 0 0 0 -0.8398 2.8539 0.5675 C 0 0 2 0 0 0 -1.2340 1.8830 0.2644 H 0 0 0 0 0 0 0.4171 3.1374 -0.3006 C 0 0 0 0 0 0 0.8393 4.5995 -0.2571 C 0 0 0 0 0 0 0.0246 5.5906 0.1472 C 0 0 0 0 0 0 -1.4110 5.3635 0.5948 C 0 0 0 0 0 0 -1.9122 3.9418 0.2394 C 0 0 2 0 0 0 -2.0682 3.9162 -0.8388 H 0 0 0 0 0 0 -3.3144 3.6718 0.8193 C 0 0 0 0 0 0 -3.5535 2.5281 1.2701 O 0 0 0 0 0 0 -7.4925 2.6638 4.5391 H 0 0 0 0 0 0 -6.2701 1.3499 6.2737 H 0 0 0 0 0 0 -3.8092 1.6976 6.5864 H 0 0 0 0 0 0 -3.8341 4.6773 3.4770 H 0 0 0 0 0 0 -6.2561 4.3195 3.1311 H 0 0 0 0 0 0 -0.1973 2.3598 4.3537 H 0 0 0 0 0 0 -2.4380 2.2903 2.5403 H 0 0 0 0 0 0 0.2212 2.8691 -1.3384 H 0 0 0 0 0 0 1.2542 2.5172 0.0219 H 0 0 0 0 0 0 1.8459 4.8257 -0.5745 H 0 0 0 0 0 0 0.3837 6.6083 0.1784 H 0 0 0 0 0 0 -1.4771 5.5336 1.6708 H 0 0 0 0 0 0 -2.0544 6.1071 0.1231 H 0 0 0 0 0 0 -4.1255 4.6199 0.8425 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 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 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 29 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 20 1 0 0 0 14 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 17 33 1 0 0 0 18 19 1 0 0 0 18 34 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 22 37 1 0 0 0 M CHG 1 37 -1 M END > ZINC02578129 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > -45.2273 > 0.000123186 > 1 > 10_R_7_11_29 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > 10_R_7_11_29 > 14_R_12_20_16_15 > 20_S_22_14_19_21 > ZINC02578129-238 $$$$ ZINC02578611 3D Structure written by MMmdl. 30 30 0 0 1 0 999 V2000 -0.1695 3.8545 -0.0089 C 0 0 0 0 0 0 1.1269 3.3196 0.0663 C 0 0 0 0 0 0 1.3027 1.9244 0.0915 C 0 0 0 0 0 0 0.1940 1.0480 0.0464 C 0 0 0 0 0 0 -1.1233 1.5851 -0.0480 C 0 0 0 0 0 0 -1.2817 2.9947 -0.0678 C 0 0 0 0 0 0 -2.3226 0.7222 -0.1538 C 0 0 0 0 0 0 -3.5094 1.2116 -0.1995 N 0 0 0 0 0 0 -4.5447 0.3399 -0.2935 N 0 0 0 0 0 0 -5.8517 0.6807 -0.3869 C 0 0 0 0 0 0 -6.9725 -0.5397 -0.4962 S 0 0 0 0 0 0 -6.1847 2.4237 -0.3808 S 0 0 0 0 0 0 -7.9997 2.5434 -0.5350 C 0 0 0 0 0 0 -8.4444 4.0176 -0.5506 C 0 0 0 0 0 0 -9.9572 4.1839 -0.6842 C 0 0 0 0 0 0 -10.6656 3.1573 -0.7634 O 0 0 0 0 0 0 0.4619 -0.4002 0.0949 N 0 3 0 0 0 0 1.2968 -0.8450 -0.6853 O 0 0 0 0 0 0 -0.1207 -1.0755 0.9367 O 0 5 0 0 0 0 -0.3164 4.9254 -0.0284 H 0 0 0 0 0 0 1.9834 3.9778 0.1059 H 0 0 0 0 0 0 2.3003 1.5133 0.1526 H 0 0 0 0 0 0 -2.2670 3.4367 -0.1373 H 0 0 0 0 0 0 -2.1914 -0.3592 -0.2021 H 0 0 0 0 0 0 -4.3210 -0.6436 -0.2944 H 0 0 0 0 0 0 -8.3258 2.0525 -1.4529 H 0 0 0 0 0 0 -8.4771 2.0250 0.2976 H 0 0 0 0 0 0 -8.1331 4.5165 0.3661 H 0 0 0 0 0 0 -7.9762 4.5452 -1.3804 H 0 0 0 0 0 0 -10.3789 5.3595 -0.7050 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 3 17 1 19 -1 30 -1 M END > ZINC02578611 > 5.62613 > 9.10149e-05 > 1 > ZINC02578611-239 $$$$ ZINC02578612 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -1.2903 1.7780 -0.4475 C 0 0 0 0 0 0 -0.0929 1.0495 -0.3565 C 0 0 0 0 0 0 1.0629 1.5824 0.0816 N 0 0 0 0 0 0 1.0684 2.8790 0.4425 C 0 0 0 0 0 0 -0.0727 3.6928 0.3894 C 0 0 0 0 0 0 -1.2865 3.1351 -0.0566 C 0 0 0 0 0 0 -2.5222 3.9846 -0.1423 C 0 0 0 0 0 0 -2.4584 5.2074 -0.2728 O 0 0 0 0 0 0 -3.6799 3.3370 -0.0007 N 0 0 0 0 0 0 -4.8945 4.0397 -0.0543 N 0 0 0 0 0 0 -6.1292 3.4965 -0.0185 C 0 0 0 0 0 0 -7.4555 4.4861 -0.1135 S 0 0 0 0 0 0 -6.1260 1.7311 0.1311 S 0 0 0 0 0 0 -7.8906 1.2688 0.1331 C 0 0 0 0 0 0 -8.0403 -0.2589 0.2481 C 0 0 0 0 0 0 -9.4971 -0.7161 0.2461 C 0 0 0 0 0 0 -10.3925 0.1523 0.1738 O 0 0 0 0 0 0 -2.1773 1.2914 -0.8262 H 0 0 0 0 0 0 -0.0613 0.0103 -0.6488 H 0 0 0 0 0 0 2.0121 3.2797 0.7821 H 0 0 0 0 0 0 -0.0200 4.7321 0.6824 H 0 0 0 0 0 0 -3.8029 2.3450 0.1445 H 0 0 0 0 0 0 -4.7407 5.0365 -0.1503 H 0 0 0 0 0 0 -8.4011 1.7528 0.9670 H 0 0 0 0 0 0 -8.3670 1.6167 -0.7845 H 0 0 0 0 0 0 -7.5358 -0.7534 -0.5808 H 0 0 0 0 0 0 -7.5802 -0.6178 1.1677 H 0 0 0 0 0 0 -9.6821 -1.9488 0.3186 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC02578612 > -71.3761 > 9.74015e-05 > 1 > ZINC02578612-240 $$$$ ZINC02584195 3D Structure written by MMmdl. 25 27 0 0 1 0 999 V2000 -0.8539 3.5676 0.2028 C 0 0 0 0 0 0 -1.0934 2.1928 0.3858 C 0 0 0 0 0 0 -0.0875 1.2331 0.1445 C 0 0 0 0 0 0 1.1864 1.7051 -0.2879 C 0 0 0 0 0 0 1.4375 3.0773 -0.4710 C 0 0 0 0 0 0 0.4141 4.0097 -0.2247 C 0 0 0 0 0 0 0.6610 5.3371 -0.4043 O 0 0 0 0 0 0 2.2711 0.3381 -0.5231 S 0 0 0 0 0 0 0.9453 -0.7339 -0.0401 C 0 0 0 0 0 0 -0.2094 -0.1365 0.3018 N 0 0 0 0 0 0 1.1228 -2.1906 -0.0096 C 0 0 0 0 0 0 0.1607 -3.0188 0.0176 N 0 0 0 0 0 0 0.5481 -4.4204 -0.1314 C 0 0 2 0 0 0 -0.0985 -5.0454 0.4846 H 0 0 0 0 0 0 2.0087 -4.5895 0.3230 C 0 0 0 0 0 0 2.7305 -2.9644 0.0753 S 0 0 0 0 0 0 0.3959 -4.9071 -1.5896 C 0 0 0 0 0 0 0.6269 -4.0978 -2.5171 O 0 0 0 0 0 0 -1.6508 4.2708 0.3943 H 0 0 0 0 0 0 -2.0599 1.8412 0.7104 H 0 0 0 0 0 0 2.4100 3.4066 -0.8030 H 0 0 0 0 0 0 -0.0903 5.8917 -0.2600 H 0 0 0 0 0 0 2.0506 -4.8493 1.3795 H 0 0 0 0 0 0 2.5466 -5.3532 -0.2410 H 0 0 0 0 0 0 0.1245 -6.1180 -1.7393 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC02584195 > 13_S_12_15_17_14 > -2.45673 > 7.52546e-05 > 1 > 13_S_12_15_17_14 > 13_S_12_15_17_14 > ZINC02584195-241 $$$$ ZINC02598957 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.3432 4.0557 -0.4191 C 0 0 0 0 0 0 0.9568 3.5818 -0.1600 C 0 0 0 0 0 0 1.1747 2.2095 0.0646 C 0 0 0 0 0 0 0.0945 1.3002 0.0293 C 0 0 0 0 0 0 -1.2046 1.7855 -0.2057 C 0 0 0 0 0 0 -1.4260 3.1563 -0.4396 C 0 0 0 0 0 0 -2.2310 0.9284 -0.1837 N 0 0 0 0 0 0 0.2761 -0.0918 0.2061 N 0 0 0 0 0 0 1.7749 -1.0165 0.3554 P 0 0 0 0 0 0 1.4111 -2.4497 0.4179 O 0 0 0 0 0 0 2.4642 -0.7130 -1.1712 O 0 0 0 0 0 0 1.7963 -0.9392 -2.3390 C 0 0 0 0 0 0 1.5770 -2.2544 -2.7956 C 0 0 0 0 0 0 0.8942 -2.4769 -4.0071 C 0 0 0 0 0 0 0.4330 -1.3836 -4.7659 C 0 0 0 0 0 0 0.6543 -0.0685 -4.3132 C 0 0 0 0 0 0 1.3392 0.1528 -3.1029 C 0 0 0 0 0 0 -0.4033 -1.6558 -6.2509 Cl 0 0 0 0 0 0 -0.5102 5.1069 -0.5939 H 0 0 0 0 0 0 1.7923 4.2650 -0.1333 H 0 0 0 0 0 0 2.1805 1.8614 0.2596 H 0 0 0 0 0 0 -2.4212 3.5277 -0.6294 H 0 0 0 0 0 0 -2.0608 0.1487 0.4342 H 0 0 0 0 0 0 -3.1381 1.3416 -0.0448 H 0 0 0 0 0 0 -0.4059 -0.6526 -0.2893 H 0 0 0 0 0 0 1.9237 -3.0875 -2.1997 H 0 0 0 0 0 0 0.7216 -3.4860 -4.3481 H 0 0 0 0 0 0 0.2951 0.7716 -4.8873 H 0 0 0 0 0 0 1.5003 1.1583 -2.7412 H 0 0 0 0 0 0 2.6437 -0.4242 1.3955 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 9 30 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC02598957 > -49.3248 > 6.5092e-05 > 1 > ZINC02598957-242 $$$$ ZINC02615739 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.4404 -4.8323 4.7513 C 0 0 0 0 0 0 -0.9646 -5.2344 3.5778 C 0 0 0 0 0 0 -1.5523 -6.5773 3.4047 C 0 0 0 0 0 0 -1.3563 -7.2965 2.2032 C 0 0 0 0 0 0 -1.9058 -8.5829 2.0373 C 0 0 0 0 0 0 -2.6556 -9.1680 3.0748 C 0 0 0 0 0 0 -2.8518 -8.4651 4.2784 C 0 0 0 0 0 0 -2.3002 -7.1790 4.4420 C 0 0 0 0 0 0 -1.0460 -4.4237 2.4567 N 0 0 0 0 0 0 -0.5552 -3.1121 2.4157 N 0 0 0 0 0 0 -0.7030 -2.3218 1.2936 C 0 0 0 0 0 0 -1.3082 -2.7671 0.2372 N 0 0 0 0 0 0 -1.4965 -1.9316 -0.8586 C 0 0 0 0 0 0 -1.8063 -2.3550 -1.9711 O 0 0 0 0 0 0 -1.4249 -0.4099 -0.6580 C 0 0 0 0 0 0 -0.1033 0.0436 -0.0127 C 0 0 2 0 0 0 0.7180 -0.3295 -0.6243 H 0 0 0 0 0 0 0.0782 -0.7217 1.6159 S 0 0 0 0 0 0 0.0287 1.5700 -0.0263 C 0 0 0 0 0 0 -0.9673 2.2552 -0.3504 O 0 0 0 0 0 0 -0.4083 -5.4969 5.6018 H 0 0 0 0 0 0 -0.0310 -3.8449 4.8951 H 0 0 0 0 0 0 -0.7714 -6.8653 1.4032 H 0 0 0 0 0 0 -1.7486 -9.1192 1.1129 H 0 0 0 0 0 0 -3.0787 -10.1537 2.9473 H 0 0 0 0 0 0 -3.4280 -8.9093 5.0766 H 0 0 0 0 0 0 -2.4672 -6.6459 5.3662 H 0 0 0 0 0 0 -1.5449 -4.7277 1.6266 H 0 0 0 0 0 0 -0.0773 -2.7636 3.2326 H 0 0 0 0 0 0 -2.2713 -0.0872 -0.0507 H 0 0 0 0 0 0 -1.5463 0.0760 -1.6276 H 0 0 0 0 0 0 1.1442 2.0340 0.2939 O 0 5 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC02615739 > 16_S_18_19_15_17 > -25.6718 > 8.34345e-05 > 1 > 16_S_18_19_15_17 > 16_S_18_19_15_17 > ZINC02615739-243 $$$$ ZINC02621083 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -0.8857 -1.2173 -0.3637 C 0 0 0 0 0 0 0.1579 -0.1602 -0.2639 C 0 0 0 0 0 0 -0.1070 1.0379 0.2670 N 0 0 0 0 0 0 1.0374 1.8299 0.2563 C 0 0 0 0 0 0 1.1597 3.1488 0.7322 C 0 0 0 0 0 0 2.3790 3.8475 0.6520 C 0 0 0 0 0 0 3.5210 3.2311 0.0934 C 0 0 0 0 0 0 3.4189 1.9137 -0.3984 C 0 0 0 0 0 0 2.1948 1.2259 -0.3149 C 0 0 0 0 0 0 1.8106 -0.4106 -0.8405 S 0 0 0 0 0 0 4.7026 3.8689 0.0080 N 0 0 0 0 0 0 5.3071 5.2067 0.9202 S 0 0 0 0 0 0 6.7381 5.2432 0.5816 O 0 0 0 0 0 0 4.4213 6.3369 0.6063 O 0 0 0 0 0 0 5.1103 4.6848 2.6254 C 0 0 0 0 0 0 6.0722 3.8235 3.1892 C 0 0 0 0 0 0 5.9149 3.3750 4.5156 C 0 0 0 0 0 0 4.7911 3.7830 5.2633 C 0 0 0 0 0 0 3.8229 4.6443 4.6988 C 0 0 0 0 0 0 3.9968 5.1049 3.3755 C 0 0 0 0 0 0 2.6143 5.0576 5.4889 C 0 0 0 0 0 0 1.7551 5.7739 4.9294 O 0 0 0 0 0 0 -1.7002 -0.8766 -1.0028 H 0 0 0 0 0 0 -0.4649 -2.1300 -0.7851 H 0 0 0 0 0 0 -1.2852 -1.4392 0.6260 H 0 0 0 0 0 0 0.3042 3.6283 1.1833 H 0 0 0 0 0 0 2.4134 4.8611 1.0248 H 0 0 0 0 0 0 4.2677 1.4105 -0.8326 H 0 0 0 0 0 0 5.4324 3.4253 -0.5209 H 0 0 0 0 0 0 6.9211 3.5140 2.5991 H 0 0 0 0 0 0 6.6449 2.7161 4.9607 H 0 0 0 0 0 0 4.6528 3.4378 6.2789 H 0 0 0 0 0 0 3.2651 5.7712 2.9421 H 0 0 0 0 0 0 2.5078 4.6618 6.6705 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC02621083 > -36.3762 > 0.000140262 > 1 > ZINC02621083-244 $$$$ ZINC02633012 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.2261 1.4906 4.0437 C 0 0 0 0 0 0 0.4943 2.6704 3.7099 C 0 0 0 0 0 0 -0.2827 3.3676 2.8260 C 0 0 0 0 0 0 -1.4442 2.6899 2.5919 O 0 0 0 0 0 0 -1.3965 1.5561 3.3437 C 0 0 0 0 0 0 -0.1164 4.6657 2.0950 C 0 0 0 0 0 0 1.0478 4.6663 1.1848 N 0 0 1 0 0 0 2.4070 4.8229 1.7596 C 0 0 0 0 0 0 2.5675 5.5191 3.1117 C 0 0 0 0 0 0 2.0742 6.6600 3.2379 O 0 0 0 0 0 0 0.9169 3.8726 -0.3337 S 0 0 0 0 0 0 2.0992 4.2308 -1.1328 O 0 0 0 0 0 0 -0.4345 4.1207 -0.8614 O 0 0 0 0 0 0 1.0487 2.1280 0.0735 C 0 0 0 0 0 0 -0.1077 1.3226 0.0910 C 0 0 0 0 0 0 -0.0016 -0.0481 0.4035 C 0 0 0 0 0 0 1.2584 -0.6096 0.6895 C 0 0 0 0 0 0 2.4153 0.1941 0.6561 C 0 0 0 0 0 0 2.3125 1.5644 0.3408 C 0 0 0 0 0 0 1.3576 -1.9261 0.9882 F 0 0 0 0 0 0 0.0758 0.7032 4.7180 H 0 0 0 0 0 0 1.4633 2.9858 4.0749 H 0 0 0 0 0 0 -2.2614 0.9148 3.2654 H 0 0 0 0 0 0 -0.0682 5.4915 2.8030 H 0 0 0 0 0 0 -1.0118 4.8686 1.5082 H 0 0 0 0 0 0 2.8609 3.8397 1.8565 H 0 0 0 0 0 0 3.0219 5.3740 1.0492 H 0 0 0 0 0 0 -1.0696 1.7681 -0.1159 H 0 0 0 0 0 0 -0.8850 -0.6674 0.4321 H 0 0 0 0 0 0 3.3793 -0.2405 0.8743 H 0 0 0 0 0 0 3.1925 2.1895 0.3051 H 0 0 0 0 0 0 3.1520 4.8737 4.0078 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC02633012 > -47.0682 > 5.19674e-05 > 1 > 7_S_11_8_6 > 7_S_11_8_6 > ZINC02633012-245 $$$$ ZINC02633015 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.1542 -0.8670 -4.0137 C 0 0 0 0 0 0 2.5380 -0.8047 -3.6923 C 0 0 0 0 0 0 2.7884 -1.8378 -2.8312 C 0 0 0 0 0 0 1.6397 -2.5378 -2.5989 O 0 0 0 0 0 0 0.6596 -1.9410 -3.3311 C 0 0 0 0 0 0 4.0150 -2.3260 -2.1198 C 0 0 0 0 0 0 4.5970 -1.3084 -1.2190 N 0 0 1 0 0 0 5.3955 -0.2030 -1.8050 C 0 0 0 0 0 0 6.0527 -0.4078 -3.1702 C 0 0 0 0 0 0 6.8119 -1.3909 -3.3040 O 0 0 0 0 0 0 3.8653 -1.0359 0.3106 S 0 0 0 0 0 0 4.7445 -0.1444 1.0825 O 0 0 0 0 0 0 3.4632 -2.3398 0.8616 O 0 0 0 0 0 0 2.3789 -0.1167 -0.0826 C 0 0 0 0 0 0 1.1291 -0.7661 -0.0643 C 0 0 0 0 0 0 -0.0377 -0.0415 -0.3770 C 0 0 0 0 0 0 0.0460 1.3286 -0.6966 C 0 0 0 0 0 0 1.3019 1.9800 -0.6937 C 0 0 0 0 0 0 2.4677 1.2557 -0.3810 C 0 0 0 0 0 0 1.4275 3.6649 -1.0557 Cl 0 0 0 0 0 0 -1.4044 2.1880 -1.0755 Cl 0 0 0 0 0 0 0.6009 -0.2136 -4.6718 H 0 0 0 0 0 0 3.2742 -0.0978 -4.0530 H 0 0 0 0 0 0 -0.3158 -2.3980 -3.2551 H 0 0 0 0 0 0 4.7479 -2.6879 -2.8394 H 0 0 0 0 0 0 3.7648 -3.2059 -1.5278 H 0 0 0 0 0 0 4.7671 0.6806 -1.8858 H 0 0 0 0 0 0 6.1935 0.0537 -1.1094 H 0 0 0 0 0 0 1.0787 -1.8206 0.1660 H 0 0 0 0 0 0 -0.9961 -0.5382 -0.3803 H 0 0 0 0 0 0 3.4304 1.7444 -0.3696 H 0 0 0 0 0 0 5.7427 0.4035 -4.0679 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC02633015 > -56.6572 > 5.38426e-05 > 1 > 7_S_11_8_6 > 7_S_11_8_6 > ZINC02633015-246 $$$$ ZINC02635861 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.4423 3.2224 -0.9662 C 0 0 0 0 0 0 3.9398 3.4829 0.3272 C 0 0 0 0 0 0 3.1587 3.2004 1.4709 C 0 0 0 0 0 0 1.8632 2.6638 1.3063 C 0 0 0 0 0 0 1.3745 2.3883 0.0163 C 0 0 0 0 0 0 2.1568 2.6669 -1.1220 C 0 0 0 0 0 0 -0.2390 1.6339 -0.2016 S 0 0 0 0 0 0 -0.7613 1.9744 -1.5342 O 0 0 0 0 0 0 -1.0665 1.7959 1.0025 O 0 0 0 0 0 0 0.1104 -0.0529 -0.3136 N 0 0 0 0 0 0 0.8579 -0.8259 0.4946 C 0 0 0 0 0 0 1.4948 -1.9606 -0.0472 C 0 0 0 0 0 0 2.2925 -2.7903 0.7644 C 0 0 0 0 0 0 2.4662 -2.4996 2.1409 C 0 0 0 0 0 0 1.8173 -1.3694 2.6764 C 0 0 0 0 0 0 1.0137 -0.5447 1.8678 C 0 0 0 0 0 0 3.2284 -3.2507 3.0121 O 0 0 0 0 0 0 3.9160 -4.3442 2.5866 C 0 0 0 0 0 0 4.8363 -4.0302 1.6404 F 0 0 0 0 0 0 4.5902 -4.8902 3.6274 F 0 0 0 0 0 0 3.0880 -5.3064 2.1063 F 0 0 0 0 0 0 3.7017 3.4523 2.8484 C 0 0 0 0 0 0 2.9987 3.1327 3.8321 O 0 0 0 0 0 0 4.0517 3.4427 -1.8296 H 0 0 0 0 0 0 4.9294 3.8981 0.4613 H 0 0 0 0 0 0 1.2583 2.4544 2.1765 H 0 0 0 0 0 0 1.7655 2.4519 -2.1047 H 0 0 0 0 0 0 -0.0481 -0.4013 -1.2420 H 0 0 0 0 0 0 1.3873 -2.2013 -1.0942 H 0 0 0 0 0 0 2.7665 -3.6423 0.3029 H 0 0 0 0 0 0 1.9397 -1.1211 3.7212 H 0 0 0 0 0 0 0.5262 0.3044 2.3238 H 0 0 0 0 0 0 4.8394 3.9600 2.9593 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC02635861 > -22.8459 > 0.000142978 > 1 > ZINC02635861-247 $$$$ ZINC02641069 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.5502 5.3253 1.2880 C 0 0 0 0 0 0 -2.5528 4.5292 -0.3396 S 0 0 0 0 0 0 -1.1230 3.4887 -0.2862 C 0 0 0 0 0 0 0.1191 4.0706 -0.6053 C 0 0 0 0 0 0 1.2938 3.2970 -0.5943 C 0 0 0 0 0 0 1.2421 1.9239 -0.2621 C 0 0 0 0 0 0 -0.0100 1.3424 0.0370 C 0 0 0 0 0 0 -1.1950 2.1101 0.0455 C 0 0 0 0 0 0 -2.4611 1.4434 0.3928 N 0 3 0 0 0 0 -2.7333 0.4045 -0.2034 O 0 0 0 0 0 0 -3.1645 1.9255 1.2760 O 0 5 0 0 0 0 2.4725 1.0730 -0.2041 C 0 0 0 0 0 0 2.4037 -0.1494 -0.3702 O 0 0 0 0 0 0 3.7989 1.7550 -0.1176 C 0 0 0 0 0 0 4.7072 1.5007 -1.1731 C 0 0 0 0 0 0 5.9607 2.1379 -1.2209 C 0 0 0 0 0 0 6.3221 3.0403 -0.2068 C 0 0 0 0 0 0 5.4370 3.2852 0.8596 C 0 0 0 0 0 0 4.1794 2.6416 0.9367 C 0 0 0 0 0 0 3.3128 2.9204 2.1437 C 0 0 0 0 0 0 2.4311 2.1006 2.4782 O 0 0 0 0 0 0 -2.6215 4.5752 2.0763 H 0 0 0 0 0 0 -1.6280 5.8884 1.4345 H 0 0 0 0 0 0 -3.3950 6.0072 1.3801 H 0 0 0 0 0 0 0.1771 5.1216 -0.8460 H 0 0 0 0 0 0 2.2383 3.7741 -0.8145 H 0 0 0 0 0 0 -0.0600 0.2966 0.3052 H 0 0 0 0 0 0 4.4308 0.8149 -1.9614 H 0 0 0 0 0 0 6.6403 1.9376 -2.0355 H 0 0 0 0 0 0 7.2795 3.5384 -0.2336 H 0 0 0 0 0 0 5.7230 3.9656 1.6500 H 0 0 0 0 0 0 3.5125 3.9774 2.7803 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 3 9 1 11 -1 32 -1 M END > ZINC02641069 > 21.3549 > 8.66908e-05 > 1 > ZINC02641069-248 $$$$ ZINC02642966 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.8832 3.7950 -0.0946 C 0 0 0 0 0 0 -1.5021 3.2335 0.1976 C 0 0 0 0 0 0 -0.4334 4.1221 0.4430 C 0 0 0 0 0 0 0.8522 3.6288 0.7325 C 0 0 0 0 0 0 1.0783 2.2418 0.7703 C 0 0 0 0 0 0 0.0204 1.3502 0.5154 C 0 0 0 0 0 0 -1.2774 1.8355 0.2419 C 0 0 0 0 0 0 -2.3010 0.9934 0.0116 N 0 0 0 0 0 0 -2.6150 -0.5530 0.7079 S 0 0 0 0 0 0 -4.0457 -0.7733 0.4444 O 0 0 0 0 0 0 -1.5937 -1.4581 0.1613 O 0 0 0 0 0 0 -2.3673 -0.2842 2.4646 C 0 0 0 0 0 0 -3.4398 0.1995 3.2400 C 0 0 0 0 0 0 -3.2487 0.4543 4.6126 C 0 0 0 0 0 0 -1.9835 0.2357 5.1954 C 0 0 0 0 0 0 -0.9047 -0.2448 4.4185 C 0 0 0 0 0 0 -1.1092 -0.5181 3.0486 C 0 0 0 0 0 0 0.4495 -0.4497 5.0349 C 0 0 0 0 0 0 1.3890 -0.8193 4.2968 O 0 0 0 0 0 0 2.4583 4.9926 1.1047 I 0 0 0 0 0 0 -3.2171 3.4877 -1.0859 H 0 0 0 0 0 0 -3.6011 3.4375 0.6444 H 0 0 0 0 0 0 -2.8849 4.8846 -0.0618 H 0 0 0 0 0 0 -0.5911 5.1897 0.4200 H 0 0 0 0 0 0 2.0604 1.8557 1.0024 H 0 0 0 0 0 0 0.2243 0.2896 0.5408 H 0 0 0 0 0 0 -3.1459 1.4238 -0.3163 H 0 0 0 0 0 0 -4.3992 0.3717 2.7767 H 0 0 0 0 0 0 -4.0620 0.8229 5.2193 H 0 0 0 0 0 0 -1.8201 0.4384 6.2451 H 0 0 0 0 0 0 -0.2906 -0.8922 2.4510 H 0 0 0 0 0 0 0.5886 -0.2322 6.2587 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC02642966 > -27.5902 > 9.19783e-05 > 1 > ZINC02642966-249 $$$$ ZINC02649902 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 2.5879 1.1884 0.5471 C 0 0 0 0 0 0 1.2044 1.8053 0.4048 C 0 0 0 0 0 0 0.2073 1.3846 1.3156 C 0 0 0 0 0 0 -1.1039 1.8866 1.2291 C 0 0 0 0 0 0 -1.4183 2.8339 0.2418 C 0 0 0 0 0 0 -0.4328 3.2752 -0.6573 C 0 0 0 0 0 0 0.8840 2.7617 -0.6095 C 0 0 0 0 0 0 1.8588 3.2490 -1.6613 C 0 0 0 0 0 0 3.0814 3.0114 -1.5554 O 0 0 0 0 0 0 -3.1160 3.4031 0.1026 S 0 0 0 0 0 0 -4.0071 2.2434 0.2629 O 0 0 0 0 0 0 -3.3010 4.5942 0.9431 O 0 0 0 0 0 0 -3.2684 3.9163 -1.5244 N 0 0 1 0 0 0 -3.1263 2.9325 -2.5934 C 0 0 0 0 0 0 -4.2409 3.0731 -3.6087 C 0 0 0 0 0 0 -5.5467 2.6577 -3.2758 C 0 0 0 0 0 0 -6.5923 2.7983 -4.2092 C 0 0 0 0 0 0 -6.3346 3.3582 -5.4760 C 0 0 0 0 0 0 -5.0318 3.7793 -5.8080 C 0 0 0 0 0 0 -3.9860 3.6389 -4.8746 C 0 0 0 0 0 0 2.8869 0.7089 -0.3856 H 0 0 0 0 0 0 3.3214 1.9604 0.7823 H 0 0 0 0 0 0 2.6243 0.4383 1.3357 H 0 0 0 0 0 0 0.4426 0.6581 2.0787 H 0 0 0 0 0 0 -1.8736 1.5496 1.9068 H 0 0 0 0 0 0 -0.6845 4.0095 -1.4079 H 0 0 0 0 0 0 -4.1047 4.4823 -1.6375 H 0 0 0 0 0 0 -2.1523 3.0578 -3.0705 H 0 0 0 0 0 0 -3.1415 1.9215 -2.1827 H 0 0 0 0 0 0 -5.7429 2.2315 -2.3012 H 0 0 0 0 0 0 -7.5909 2.4775 -3.9512 H 0 0 0 0 0 0 -7.1357 3.4670 -6.1921 H 0 0 0 0 0 0 -4.8317 4.2123 -6.7772 H 0 0 0 0 0 0 -2.9878 3.9683 -5.1296 H 0 0 0 0 0 0 1.3963 3.8872 -2.6341 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 35 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC02649902 > -17.5469 > 0.000113952 > 1 > 13_R_10_14_27 > 13_R_10_14_27 > ZINC02649902-250 $$$$ ZINC02650682 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.7140 -3.1655 -0.1329 C 0 0 0 0 0 0 -3.2701 -1.8732 0.0407 C 0 0 0 0 0 0 -2.4384 -0.7326 0.1212 C 0 0 0 0 0 0 -1.0464 -0.9257 0.0222 C 0 0 0 0 0 0 -0.5047 -2.2002 -0.1490 C 0 0 0 0 0 0 -1.3149 -3.3438 -0.2297 C 0 0 0 0 0 0 0.8265 -2.0984 -0.2107 N 0 0 0 0 0 0 1.4597 -2.8863 -0.2725 H 0 0 0 0 0 0 1.1852 -0.7659 -0.0702 C 0 0 0 0 0 0 0.0227 0.0024 0.0728 N 0 0 0 0 0 0 -0.0008 1.3547 0.2092 C 0 0 0 0 0 0 -1.0446 2.0040 0.2913 O 0 0 0 0 0 0 1.3280 1.9719 0.2272 C 0 0 0 0 0 0 2.4756 1.2569 0.1063 C 0 0 0 0 0 0 2.4055 -0.1926 -0.0621 C 0 0 0 0 0 0 3.5883 -0.9792 -0.2245 C 0 0 0 0 0 0 4.4996 -1.6686 -0.4140 N 0 0 0 0 0 0 3.8091 1.9792 0.1460 C 0 0 0 0 0 0 4.3760 2.1883 1.8477 S 0 0 0 0 0 0 5.9030 3.1407 1.5400 C 0 0 0 0 0 0 6.6683 3.7479 2.7169 C 0 0 0 0 0 0 6.0877 3.8372 3.8203 O 0 0 0 0 0 0 -3.3662 -4.0246 -0.1901 H 0 0 0 0 0 0 -4.3417 -1.7558 0.1151 H 0 0 0 0 0 0 -2.8624 0.2519 0.2575 H 0 0 0 0 0 0 -0.8867 -4.3264 -0.3605 H 0 0 0 0 0 0 1.3852 3.0415 0.3649 H 0 0 0 0 0 0 4.5687 1.4428 -0.4234 H 0 0 0 0 0 0 3.7121 2.9626 -0.3163 H 0 0 0 0 0 0 6.5965 2.5031 0.9931 H 0 0 0 0 0 0 5.6586 3.9715 0.8801 H 0 0 0 0 0 0 7.8283 4.1449 2.4722 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 15 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 3 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC02650682 > 76.6813 > 9.68983e-05 > 1 > ZINC02650682-251 $$$$ ZINC02654030 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -3.1697 -1.4908 -1.6058 C 0 0 0 0 0 0 -3.6571 -2.3514 -0.6066 C 0 0 0 0 0 0 -3.2403 -2.1809 0.7266 C 0 0 0 0 0 0 -2.3361 -1.1562 1.0744 C 0 0 0 0 0 0 -1.8359 -0.2856 0.0689 C 0 0 0 0 0 0 -2.2678 -0.4642 -1.2676 C 0 0 0 0 0 0 -0.8866 0.8384 0.3832 C 0 0 0 0 0 0 -1.0760 1.5896 1.3425 O 0 0 0 0 0 0 0.1362 0.9584 -0.4746 N 0 0 0 0 0 0 1.2352 1.7328 -0.3054 C 0 0 0 0 0 0 2.5001 1.2280 -0.3498 C 0 0 0 0 0 0 3.3503 2.3014 0.0020 C 0 0 0 0 0 0 2.6534 3.4263 0.1838 N 0 0 0 0 0 0 1.3426 3.1139 -0.0900 N 0 0 0 0 0 0 0.3532 4.1802 -0.1747 C 0 0 0 0 0 0 -1.1337 4.1851 -0.9227 S 0 0 0 0 0 0 0.8271 5.3199 0.3502 N 0 0 0 0 0 0 2.9262 -0.1671 -0.6829 C 0 0 0 0 0 0 2.0424 -0.9684 -1.0691 O 0 0 0 0 0 0 -1.8649 -1.0423 2.7368 Cl 0 0 0 0 0 0 -3.4829 -1.6163 -2.6322 H 0 0 0 0 0 0 -4.3452 -3.1436 -0.8614 H 0 0 0 0 0 0 -3.6086 -2.8449 1.4941 H 0 0 0 0 0 0 -1.9062 0.1959 -2.0438 H 0 0 0 0 0 0 0.3393 0.1135 -1.0066 H 0 0 0 0 0 0 4.4252 2.2977 0.1086 H 0 0 0 0 0 0 1.7793 5.2436 0.6887 H 0 0 0 0 0 0 0.2741 6.1556 0.3352 H 0 0 0 0 0 0 4.1361 -0.4612 -0.5896 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC02654030 > -4.68815 > 5.24234e-05 > 1 > ZINC02654030-252 $$$$ ZINC02697094 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -1.4512 2.0500 0.0982 C 0 0 0 0 0 0 -0.8029 3.2724 -0.2339 C 0 0 0 0 0 0 0.4735 3.1836 0.2508 C 0 0 0 0 0 0 0.6489 1.9851 0.8704 O 0 0 0 0 0 0 -0.5213 1.3031 0.7627 C 0 0 0 0 0 0 1.5787 4.0911 0.2014 C 0 0 0 0 0 0 2.9190 3.9199 0.1862 C 0 0 0 0 0 0 3.6708 2.6696 0.0872 C 0 0 0 0 0 0 3.1693 1.5558 -0.0526 O 0 0 0 0 0 0 5.0103 2.8806 0.1373 N 0 0 0 0 0 0 5.4335 4.1703 0.2477 C 0 0 0 0 0 0 6.9788 4.7928 0.3698 S 0 0 0 0 0 0 4.0665 5.2330 0.2493 S 0 0 0 0 0 0 5.9607 1.7423 0.0833 C 0 0 0 0 0 0 6.4556 1.4180 -1.3427 C 0 0 0 0 0 0 7.6279 0.0389 -1.3184 S 0 0 0 0 0 0 8.7038 0.5456 -0.4579 O 0 0 0 0 0 0 6.8369 -1.0534 -0.7390 O 0 0 0 0 0 0 -2.4632 1.7492 -0.1285 H 0 0 0 0 0 0 -1.2159 4.1116 -0.7733 H 0 0 0 0 0 0 -0.5147 0.3156 1.2016 H 0 0 0 0 0 0 1.2575 5.1196 0.2605 H 0 0 0 0 0 0 6.8201 1.9139 0.7330 H 0 0 0 0 0 0 5.5034 0.8430 0.5011 H 0 0 0 0 0 0 5.6546 1.0915 -1.9996 H 0 0 0 0 0 0 7.0030 2.2344 -1.8039 H 0 0 0 0 0 0 7.9686 -0.1089 -2.7385 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC02697094 > -28.7541 > 5.45522e-05 > 1 > ZINC02697094-253 $$$$ ZINC02697407 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 3.1179 7.3048 0.5267 C 0 0 0 0 0 0 3.0510 5.8968 0.7156 C 0 0 0 0 0 0 4.1672 5.3738 0.1208 C 0 0 0 0 0 0 4.9215 6.3692 -0.4231 O 0 0 0 0 0 0 4.2705 7.5370 -0.1683 C 0 0 0 0 0 0 4.6875 3.9862 -0.0540 C 0 0 0 0 0 0 3.5945 3.0342 -0.2008 N 0 0 0 0 0 0 3.7415 1.6909 -0.3043 C 0 0 0 0 0 0 5.1740 0.8509 -0.2890 S 0 0 0 0 0 0 2.5511 1.0638 -0.4253 N 0 0 0 0 0 0 1.2830 1.6692 -0.5230 N 0 0 0 0 0 0 0.2676 1.2274 0.2215 C 0 0 0 0 0 0 0.3957 0.2948 1.0154 O 0 0 0 0 0 0 -0.9301 1.9865 -0.0518 C 0 0 0 0 0 0 -2.0683 1.7820 0.6303 C 0 0 0 0 0 0 -3.3513 2.5864 0.3665 C 0 0 0 0 0 0 -3.1776 3.7423 -0.0791 O 0 0 0 0 0 0 2.4098 8.0513 0.8567 H 0 0 0 0 0 0 2.2787 5.3376 1.2254 H 0 0 0 0 0 0 4.7534 8.4267 -0.5457 H 0 0 0 0 0 0 5.2980 3.7154 0.8086 H 0 0 0 0 0 0 5.3325 3.9369 -0.9326 H 0 0 0 0 0 0 2.6590 3.4045 -0.1445 H 0 0 0 0 0 0 2.4619 0.0585 -0.3394 H 0 0 0 0 0 0 1.2131 2.3653 -1.2483 H 0 0 0 0 0 0 -0.9410 2.7513 -0.8158 H 0 0 0 0 0 0 -2.1184 1.0307 1.4037 H 0 0 0 0 0 0 -4.4232 1.9814 0.5664 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC02697407 > -74.4435 > 0.000151248 > 1 > ZINC02697407-254 $$$$ ZINC02707627 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 7.5606 -3.3320 -1.1118 C 0 0 0 0 0 0 7.9275 -3.6278 -2.4467 C 0 0 0 0 0 0 7.2498 -3.0163 -3.5243 C 0 0 0 0 0 0 6.2133 -2.1157 -3.2225 C 0 0 0 0 0 0 5.8478 -1.8177 -1.9209 C 0 0 0 0 0 0 6.5146 -2.4221 -0.8352 C 0 0 0 0 0 0 4.7490 -0.8544 -2.0073 C 0 0 0 0 0 0 4.0486 -0.2472 -1.0215 C 0 0 0 0 0 0 2.9670 0.7099 -1.2327 C 0 0 0 0 0 0 2.6376 1.1550 -2.3350 O 0 0 0 0 0 0 2.3949 1.0850 -0.0676 N 0 0 0 0 0 0 2.9878 0.6802 1.0849 C 0 0 0 0 0 0 2.7081 1.1378 2.6713 S 0 0 0 0 0 0 4.2629 -0.4271 0.7066 S 0 0 0 0 0 0 1.1971 1.9465 -0.0664 C 0 0 0 0 0 0 -0.0601 1.0779 -0.0087 C 0 0 0 0 0 0 0.0944 -0.1628 0.0803 O 0 0 0 0 0 0 4.5097 -0.6292 -3.3454 O 0 0 0 0 0 0 5.3515 -1.3501 -4.1274 C 0 0 0 0 0 0 5.3917 -1.3533 -5.3572 O 0 0 0 0 0 0 8.0831 -3.8082 -0.2947 H 0 0 0 0 0 0 8.7278 -4.3268 -2.6429 H 0 0 0 0 0 0 7.5115 -3.2298 -4.5509 H 0 0 0 0 0 0 6.2465 -2.2128 0.1880 H 0 0 0 0 0 0 1.1348 2.5619 -0.9641 H 0 0 0 0 0 0 1.1763 2.6504 0.7641 H 0 0 0 0 0 0 -1.1531 1.6770 -0.0416 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 M CHG 1 27 -1 M END > ZINC02707627 > -26.8079 > 0.000136575 > 1 > ZINC02707627-255 $$$$ ZINC02717735 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 7.2377 4.2465 3.8914 C 0 0 0 0 0 0 6.0482 4.3533 4.6366 C 0 0 0 0 0 0 4.8482 3.8168 4.1293 C 0 0 0 0 0 0 4.8233 3.1713 2.8711 C 0 0 0 0 0 0 6.0253 3.0629 2.1348 C 0 0 0 0 0 0 7.2256 3.5997 2.6411 C 0 0 0 0 0 0 3.6057 2.6338 2.3714 N 0 0 0 0 0 0 3.1826 2.4477 1.0616 C 0 0 0 0 0 0 1.9444 1.9095 1.1279 C 0 0 0 0 0 0 1.6143 1.7765 2.4945 C 0 0 0 0 0 0 2.6256 2.2244 3.2391 N 0 0 0 0 0 0 1.1869 1.5819 -0.1023 C 0 0 0 0 0 0 1.8708 1.8852 -1.2180 N 0 0 0 0 0 0 3.1638 2.4528 -1.2196 C 0 0 0 0 0 0 3.8297 2.7418 -0.1298 N 0 0 0 0 0 0 3.7737 2.7248 -2.9139 S 0 0 0 0 0 0 2.4249 2.1096 -3.9778 C 0 0 0 0 0 0 2.6101 2.1643 -5.4868 C 0 0 0 0 0 0 3.7191 2.5248 -5.9333 O 0 0 0 0 0 0 0.0613 1.0898 -0.0836 O 0 0 0 0 0 0 8.1585 4.6582 4.2783 H 0 0 0 0 0 0 6.0524 4.8465 5.5973 H 0 0 0 0 0 0 3.9391 3.9038 4.7065 H 0 0 0 0 0 0 6.0392 2.5613 1.1790 H 0 0 0 0 0 0 8.1361 3.5122 2.0665 H 0 0 0 0 0 0 0.7154 1.3932 2.9548 H 0 0 0 0 0 0 2.2334 1.0646 -3.7373 H 0 0 0 0 0 0 1.5190 2.6744 -3.7601 H 0 0 0 0 0 0 1.4238 1.6933 -2.1005 H 0 0 0 0 0 0 1.6184 1.8290 -6.1676 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 12 20 2 0 0 0 13 29 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC02717735 > -27.3412 > 0.000112794 > 1 > ZINC02717735-256 $$$$ ZINC02717735 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 7.2484 4.2892 3.5960 C 0 0 0 0 0 0 6.0911 4.5259 4.3627 C 0 0 0 0 0 0 4.8632 3.9500 3.9812 C 0 0 0 0 0 0 4.7834 3.1390 2.8274 C 0 0 0 0 0 0 5.9512 2.8952 2.0698 C 0 0 0 0 0 0 7.1788 3.4712 2.4518 C 0 0 0 0 0 0 3.5440 2.5710 2.4438 N 0 0 0 0 0 0 3.0246 2.3535 1.1807 C 0 0 0 0 0 0 1.8243 1.7822 1.3278 C 0 0 0 0 0 0 1.5890 1.6634 2.7166 C 0 0 0 0 0 0 2.6382 2.1557 3.3857 N 0 0 0 0 0 0 1.0207 1.4248 0.1150 C 0 0 0 0 0 0 1.6077 1.7319 -1.1301 N 0 0 0 0 0 0 2.7872 2.3039 -1.1834 C 0 0 0 0 0 0 3.5390 2.6421 -0.0630 N 0 0 0 0 0 0 3.7135 2.7830 -2.6593 S 0 0 0 0 0 0 2.5967 2.2384 -3.9876 C 0 0 0 0 0 0 3.0509 2.4343 -5.4309 C 0 0 0 0 0 0 4.2128 2.8524 -5.6325 O 0 0 0 0 0 0 -0.0801 0.8965 0.2615 O 0 0 0 0 0 0 8.1905 4.7303 3.8884 H 0 0 0 0 0 0 6.1425 5.1484 5.2439 H 0 0 0 0 0 0 3.9762 4.1328 4.5710 H 0 0 0 0 0 0 5.9188 2.2516 1.2028 H 0 0 0 0 0 0 8.0681 3.2806 1.8683 H 0 0 0 0 0 0 0.7353 1.2633 3.2438 H 0 0 0 0 0 0 2.3955 1.1764 -3.8544 H 0 0 0 0 0 0 1.6446 2.7537 -3.8691 H 0 0 0 0 0 0 4.4198 3.1220 -0.1634 H 0 0 0 0 0 0 2.2196 2.1548 -6.3217 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 12 13 1 0 0 0 12 20 2 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC02717735 > -20.6506 > 8.95335e-05 > 1 > ZINC02717735-257 $$$$ ZINC02717735 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 7.2247 4.3768 3.5031 C 0 0 0 0 0 0 6.0042 4.8235 4.0432 C 0 0 0 0 0 0 4.7894 4.2685 3.5947 C 0 0 0 0 0 0 4.7779 3.2618 2.5992 C 0 0 0 0 0 0 6.0121 2.8187 2.0684 C 0 0 0 0 0 0 7.2271 3.3740 2.5155 C 0 0 0 0 0 0 3.5429 2.7041 2.1616 N 0 0 0 0 0 0 3.2159 2.1719 0.9093 C 0 0 0 0 0 0 1.8702 1.7686 1.0458 C 0 0 0 0 0 0 1.4880 2.1232 2.3723 C 0 0 0 0 0 0 2.4848 2.6655 3.0306 N 0 0 0 0 0 0 1.3073 1.1813 -0.0956 C 0 0 0 0 0 0 2.0561 0.9990 -1.1825 N 0 0 0 0 0 0 3.2774 1.5327 -1.2008 C 0 0 0 0 0 0 3.9887 2.0322 -0.1961 N 0 0 0 0 0 0 4.1572 1.3907 -2.7359 S 0 0 0 0 0 0 2.8583 1.9878 -3.8702 C 0 0 0 0 0 0 1.9649 3.1446 -3.4151 C 0 0 0 0 0 0 2.4308 3.9563 -2.5862 O 0 0 0 0 0 0 0.0165 0.7606 -0.1244 O 0 0 0 0 0 0 8.1568 4.8052 3.8414 H 0 0 0 0 0 0 5.9954 5.5957 4.7980 H 0 0 0 0 0 0 3.8594 4.6256 4.0123 H 0 0 0 0 0 0 6.0398 2.0507 1.3094 H 0 0 0 0 0 0 8.1594 3.0303 2.0923 H 0 0 0 0 0 0 0.5290 1.9902 2.8510 H 0 0 0 0 0 0 3.3232 2.2736 -4.8112 H 0 0 0 0 0 0 2.2052 1.1432 -4.0859 H 0 0 0 0 0 0 -0.2275 0.7528 -1.0397 H 0 0 0 0 0 0 0.8069 3.1782 -3.8841 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 20 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC02717735 > -133.985 > 0.000119422 > 1 > ZINC02717735-258 $$$$ ZINC02717813 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.2194 -1.7612 0.7767 C 0 0 0 0 0 0 3.9241 -2.2376 -0.3467 C 0 0 0 0 0 0 5.2964 -2.5327 -0.2461 C 0 0 0 0 0 0 5.9641 -2.3505 0.9788 C 0 0 0 0 0 0 5.2603 -1.8718 2.1015 C 0 0 0 0 0 0 3.8813 -1.5680 2.0119 C 0 0 0 0 0 0 3.1850 -1.0871 3.1558 N 0 0 0 0 0 0 2.0439 -0.3002 3.2443 C 0 0 0 0 0 0 1.8007 -0.1148 4.5620 C 0 0 0 0 0 0 2.8102 -0.7961 5.2765 C 0 0 0 0 0 0 3.6459 -1.3765 4.4150 N 0 0 0 0 0 0 0.6458 0.6942 5.0199 C 0 0 0 0 0 0 0.3886 0.8863 6.2063 O 0 0 0 0 0 0 -0.0721 1.1841 3.9955 N 0 0 0 0 0 0 -0.8786 1.7464 4.2128 H 0 0 0 0 0 0 0.2395 0.9522 2.6418 C 0 0 0 0 0 0 1.2615 0.2421 2.2357 N 0 0 0 0 0 0 -0.9993 1.7880 1.6289 S 0 0 0 0 0 0 -0.4476 1.3150 -0.0380 C 0 0 0 0 0 0 -1.2791 1.7748 -1.2269 C 0 0 0 0 0 0 -2.2314 2.5548 -1.0100 O 0 0 0 0 0 0 6.1597 -3.1217 -1.6185 Cl 0 0 0 0 0 0 2.1651 -1.5534 0.6743 H 0 0 0 0 0 0 3.4083 -2.3760 -1.2858 H 0 0 0 0 0 0 7.0166 -2.5775 1.0575 H 0 0 0 0 0 0 5.7839 -1.7339 3.0361 H 0 0 0 0 0 0 2.9652 -0.8834 6.3419 H 0 0 0 0 0 0 -0.3927 0.2282 -0.0877 H 0 0 0 0 0 0 0.5648 1.6877 -0.1876 H 0 0 0 0 0 0 -0.9401 1.3300 -2.3439 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC02717813 > -34.4266 > 0.00013266 > 1 > ZINC02717813-259 $$$$ ZINC02717813 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 2.9618 -1.7250 0.7939 C 0 0 0 0 0 0 3.6015 -2.1328 -0.3936 C 0 0 0 0 0 0 4.9957 -2.3272 -0.4136 C 0 0 0 0 0 0 5.7508 -2.1127 0.7546 C 0 0 0 0 0 0 5.1136 -1.6995 1.9412 C 0 0 0 0 0 0 3.7153 -1.4952 1.9687 C 0 0 0 0 0 0 3.0860 -1.0703 3.1671 N 0 0 0 0 0 0 1.9720 -0.2711 3.3509 C 0 0 0 0 0 0 1.7662 -0.1498 4.6662 C 0 0 0 0 0 0 2.7877 -0.8816 5.3133 C 0 0 0 0 0 0 3.5887 -1.4293 4.3920 N 0 0 0 0 0 0 0.6157 0.6707 5.1629 C 0 0 0 0 0 0 0.4380 0.7807 6.3750 O 0 0 0 0 0 0 -0.1951 1.2666 4.1739 N 0 0 0 0 0 0 1.3570 0.2920 1.4510 H 0 0 0 0 0 0 0.0758 1.1012 2.9008 C 0 0 0 0 0 0 1.1569 0.3543 2.4379 N 0 0 0 0 0 0 -0.8940 1.7985 1.5231 S 0 0 0 0 0 0 -0.0827 1.0958 0.0441 C 0 0 0 0 0 0 -0.6516 1.3744 -1.3388 C 0 0 0 0 0 0 -1.5657 2.2166 -1.4529 O 0 0 0 0 0 0 5.7802 -2.8369 -1.8625 Cl 0 0 0 0 0 0 1.8884 -1.6089 0.7882 H 0 0 0 0 0 0 3.0198 -2.2986 -1.2898 H 0 0 0 0 0 0 6.8197 -2.2646 0.7394 H 0 0 0 0 0 0 5.7003 -1.5343 2.8334 H 0 0 0 0 0 0 2.9769 -1.0265 6.3668 H 0 0 0 0 0 0 -0.0747 0.0109 0.1412 H 0 0 0 0 0 0 0.9497 1.4412 0.0143 H 0 0 0 0 0 0 -0.1287 0.7241 -2.2692 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 16 2 0 0 0 15 17 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC02717813 > -26.2995 > 0.000152605 > 1 > ZINC02717813-260 $$$$ ZINC02717813 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.2086 -1.5321 0.6965 C 0 0 0 0 0 0 3.9202 -1.9638 -0.4401 C 0 0 0 0 0 0 5.2609 -2.3731 -0.3200 C 0 0 0 0 0 0 5.8899 -2.3497 0.9383 C 0 0 0 0 0 0 5.1798 -1.9160 2.0751 C 0 0 0 0 0 0 3.8313 -1.4979 1.9674 C 0 0 0 0 0 0 3.1233 -1.0676 3.1259 N 0 0 0 0 0 0 2.0745 -0.1497 3.2166 C 0 0 0 0 0 0 1.7527 -0.1102 4.5919 C 0 0 0 0 0 0 2.6639 -1.0146 5.2207 C 0 0 0 0 0 0 3.4713 -1.5697 4.3500 N 0 0 0 0 0 0 0.6996 0.7554 4.9302 C 0 0 0 0 0 0 0.2853 0.8959 6.2211 O 0 0 0 0 0 0 0.0867 1.4532 3.9679 N 0 0 0 0 0 0 0.6837 0.2728 6.8014 H 0 0 0 0 0 0 0.4876 1.3101 2.7083 C 0 0 0 0 0 0 1.4782 0.5628 2.2360 N 0 0 0 0 0 0 -0.4108 2.2605 1.5190 S 0 0 0 0 0 0 -0.3088 1.1380 0.0853 C 0 0 0 0 0 0 -1.2536 1.3341 -1.0895 C 0 0 0 0 0 0 -2.0272 2.3157 -1.0780 O 0 0 0 0 0 0 6.1344 -2.9070 -1.7081 Cl 0 0 0 0 0 0 2.1784 -1.2293 0.5710 H 0 0 0 0 0 0 3.4318 -1.9780 -1.4041 H 0 0 0 0 0 0 6.9185 -2.6643 1.0304 H 0 0 0 0 0 0 5.6786 -1.9017 3.0329 H 0 0 0 0 0 0 2.7548 -1.2705 6.2661 H 0 0 0 0 0 0 -0.4796 0.1227 0.4406 H 0 0 0 0 0 0 0.7082 1.1668 -0.3029 H 0 0 0 0 0 0 -1.1850 0.4753 -1.9959 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 17 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 15 1 0 0 0 14 16 1 0 0 0 16 18 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC02717813 > -119.412 > 0.000113378 > 1 > ZINC02717813-261 $$$$ ZINC02726541 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.3087 -5.2763 3.2148 C 0 0 0 0 0 0 4.0379 -5.6196 3.7200 C 0 0 0 0 0 0 3.1779 -4.6278 4.2446 C 0 0 0 0 0 0 3.6091 -3.2835 4.2692 C 0 0 0 0 0 0 4.8710 -2.9401 3.7506 C 0 0 0 0 0 0 5.7247 -3.9303 3.2250 C 0 0 0 0 0 0 5.4018 -1.2266 3.7095 S 0 0 0 0 0 0 6.8717 -1.1704 3.7336 O 0 0 0 0 0 0 4.5953 -0.3999 4.6190 O 0 0 0 0 0 0 4.9947 -0.7105 2.1134 N 0 0 0 0 0 0 3.8348 -0.8383 1.4422 C 0 0 0 0 0 0 2.5837 -0.8947 2.1143 C 0 0 0 0 0 0 1.3772 -1.0428 1.3943 C 0 0 0 0 0 0 1.4539 -1.1154 -0.0044 C 0 0 0 0 0 0 2.6620 -1.0468 -0.6654 C 0 0 0 0 0 0 3.8749 -0.9047 0.0277 C 0 0 0 0 0 0 2.4546 -1.1408 -2.0042 O 0 0 0 0 0 0 1.0679 -1.2988 -2.1651 C 0 0 0 0 0 0 0.4495 -1.2523 -0.9064 O 0 0 0 0 0 0 1.8148 -4.9934 4.7588 C 0 0 0 0 0 0 1.0674 -4.0771 5.1660 O 0 0 0 0 0 0 5.9532 -6.0453 2.8166 H 0 0 0 0 0 0 3.7021 -6.6476 3.7084 H 0 0 0 0 0 0 2.9595 -2.5220 4.6760 H 0 0 0 0 0 0 6.6905 -3.6493 2.8335 H 0 0 0 0 0 0 5.8153 -0.5503 1.5567 H 0 0 0 0 0 0 2.5283 -0.8277 3.1909 H 0 0 0 0 0 0 0.4291 -1.1054 1.9083 H 0 0 0 0 0 0 4.8046 -0.8603 -0.5184 H 0 0 0 0 0 0 0.8622 -2.2627 -2.6322 H 0 0 0 0 0 0 0.6760 -0.4995 -2.7945 H 0 0 0 0 0 0 1.4752 -6.1972 4.7504 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC02726541 > -8.05369 > 0.000132833 > 1 > ZINC02726541-262 $$$$ ZINC02726837 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.3545 2.1644 0.0236 C 0 0 0 0 0 0 -0.1520 1.5555 0.0104 C 0 0 0 0 0 0 1.1071 2.2566 0.0029 C 0 0 0 0 0 0 1.3039 3.6174 0.0084 C 0 0 0 0 0 0 2.6811 3.9891 -0.0020 C 0 0 0 0 0 0 3.5310 2.9172 -0.0153 C 0 0 0 0 0 0 2.6482 1.4112 -0.0155 S 0 0 0 0 0 0 5.0053 2.8767 -0.0288 C 0 0 0 0 0 0 5.6118 3.9709 -0.0284 O 0 0 0 0 0 0 -0.0289 0.1729 0.0031 N 0 0 0 0 0 0 -1.1169 -0.6958 0.0086 N 0 0 0 0 0 0 -0.9534 -2.0222 0.0014 C 0 0 0 0 0 0 0.1512 -2.5630 -0.0105 O 0 0 0 0 0 0 -2.1916 -2.8236 0.0087 C 0 0 0 0 0 0 -2.3630 -4.1845 0.0043 C 0 0 0 0 0 0 -3.7662 -4.4257 0.0155 C 0 0 0 0 0 0 -4.3290 -3.1850 0.0257 C 0 0 0 0 0 0 -3.4056 -2.1916 0.0220 O 0 0 0 0 0 0 -6.3145 -2.8215 0.0445 Br 0 0 0 0 0 0 -1.4315 3.2410 0.0292 H 0 0 0 0 0 0 -2.2852 1.6209 0.0291 H 0 0 0 0 0 0 0.5242 4.3619 0.0194 H 0 0 0 0 0 0 3.0273 5.0119 0.0004 H 0 0 0 0 0 0 0.8936 -0.2576 -0.0068 H 0 0 0 0 0 0 -2.0282 -0.2668 0.0184 H 0 0 0 0 0 0 -1.5597 -4.9077 -0.0058 H 0 0 0 0 0 0 -4.2905 -5.3697 0.0160 H 0 0 0 0 0 0 5.5945 1.7740 -0.0400 O 0 5 0 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 M CHG 1 28 -1 M END > ZINC02726837 > -8.72881 > 0.000141706 > 1 > ZINC02726837-263 $$$$ ZINC02727429 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.9360 -0.3582 -1.2423 C 0 0 0 0 0 0 3.6999 -0.8920 -1.1996 C 0 0 0 0 0 0 3.4124 -2.2936 -1.3654 C 0 0 0 0 0 0 4.3106 -3.3327 -1.3466 C 0 0 0 0 0 0 3.7068 -4.6076 -1.5606 C 0 0 0 0 0 0 2.3521 -4.5303 -1.7497 C 0 0 0 0 0 0 1.7887 -2.8840 -1.6712 S 0 0 0 0 0 0 2.5744 -0.1001 -0.9541 N 0 0 0 0 0 0 2.6576 1.2366 -0.6713 N 0 0 0 0 0 0 1.5193 1.8645 -0.6505 C 0 0 0 0 0 0 0.3512 1.2488 -1.1206 N 0 0 0 0 0 0 -0.9135 1.4773 -0.7486 C 0 0 0 0 0 0 -1.8152 0.7577 -1.1733 O 0 0 0 0 0 0 -1.2309 2.6250 0.1935 C 0 0 0 0 0 0 -0.4669 3.8839 -0.2380 C 0 0 2 0 0 0 -0.6891 4.0845 -1.2867 H 0 0 0 0 0 0 1.3230 3.6028 -0.1241 S 0 0 0 0 0 0 -0.9746 5.0920 0.5452 C 0 0 0 0 0 0 -1.3853 4.9035 1.7119 O 0 0 0 0 0 0 5.8083 -0.9653 -1.4231 H 0 0 0 0 0 0 5.1022 0.6996 -1.0989 H 0 0 0 0 0 0 5.3720 -3.2250 -1.1814 H 0 0 0 0 0 0 4.2821 -5.5220 -1.5680 H 0 0 0 0 0 0 1.6488 -5.3300 -1.9310 H 0 0 0 0 0 0 1.6706 -0.5371 -0.8030 H 0 0 0 0 0 0 0.4727 0.4987 -1.7764 H 0 0 0 0 0 0 -0.9711 2.3442 1.2147 H 0 0 0 0 0 0 -2.3058 2.8127 0.1835 H 0 0 0 0 0 0 -0.9461 6.1930 -0.0442 O 0 5 0 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 10 17 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC02727429 > 15_S_17_18_14_16 > -43.9657 > 0.000174171 > 1 > 15_S_17_18_14_16 > 15_S_17_18_14_16 > ZINC02727429-264 $$$$ ZINC02733099 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 0.6508 -0.1985 0.2633 C 0 0 0 0 0 0 0.3477 1.0689 0.7979 C 0 0 0 0 0 0 0.8637 2.2360 0.1950 C 0 0 0 0 0 0 1.6829 2.1260 -0.9495 C 0 0 0 0 0 0 1.9846 0.8588 -1.4842 C 0 0 0 0 0 0 1.4694 -0.3028 -0.8785 C 0 0 0 0 0 0 2.7715 0.7574 -2.5811 F 0 0 0 0 0 0 0.5339 3.5993 0.7809 C 0 0 0 0 0 0 1.0662 3.7422 2.1234 N 0 0 0 0 0 0 2.3736 3.6335 2.5505 C 0 0 0 0 0 0 2.3848 3.8681 3.8956 C 0 0 0 0 0 0 1.0149 4.1229 4.2029 C 0 0 0 0 0 0 0.2318 4.0429 3.1388 N 0 0 0 0 0 0 0.4992 4.4327 5.4807 N 0 0 0 0 0 0 1.1231 4.4661 6.6674 C 0 0 0 0 0 0 2.3158 4.2021 6.8407 O 0 0 0 0 0 0 0.2587 4.8054 7.8849 C 0 0 0 0 0 0 -0.2489 6.2664 7.9014 C 0 0 0 0 0 0 -1.4348 6.5148 6.9681 C 0 0 0 0 0 0 -1.8087 5.5772 6.2271 O 0 0 0 0 0 0 0.2560 -1.0882 0.7318 H 0 0 0 0 0 0 -0.2764 1.1506 1.6787 H 0 0 0 0 0 0 2.0848 3.0087 -1.4242 H 0 0 0 0 0 0 1.7052 -1.2718 -1.2919 H 0 0 0 0 0 0 0.9398 4.4006 0.1631 H 0 0 0 0 0 0 -0.5494 3.7312 0.8037 H 0 0 0 0 0 0 3.1757 3.3980 1.8680 H 0 0 0 0 0 0 3.2367 3.8656 4.5586 H 0 0 0 0 0 0 -0.4828 4.7449 5.5308 H 0 0 0 0 0 0 -0.5771 4.1063 7.9369 H 0 0 0 0 0 0 0.8513 4.6285 8.7816 H 0 0 0 0 0 0 -0.5673 6.5325 8.9083 H 0 0 0 0 0 0 0.5506 6.9567 7.6331 H 0 0 0 0 0 0 -1.9407 7.6530 7.0081 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC02733099 > -47.5523 > 7.8444e-05 > 1 > ZINC02733099-265 $$$$ ZINC02735608 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -3.7280 -0.0982 6.4092 C 0 0 0 0 0 0 -4.3246 -0.3297 5.1093 N 0 0 0 0 0 0 -5.4392 -1.0754 4.7681 C 0 0 0 0 0 0 -5.6211 -1.0021 3.4173 C 0 0 0 0 0 0 -4.5454 -0.1700 2.9977 C 0 0 0 0 0 0 -3.7672 0.2338 4.0063 N 0 0 0 0 0 0 -4.3484 0.1830 1.5529 C 0 0 0 0 0 0 -5.0767 -0.2198 0.6452 O 0 0 0 0 0 0 -3.2953 0.9769 1.3583 N 0 0 0 0 0 0 -2.8307 1.4624 0.0725 C 0 0 0 0 0 0 -1.3992 1.9737 0.1181 C 0 0 0 0 0 0 -0.4339 1.3633 0.9516 C 0 0 0 0 0 0 0.8889 1.8471 0.9775 C 0 0 0 0 0 0 1.2558 2.9391 0.1672 C 0 0 0 0 0 0 0.3011 3.5450 -0.6705 C 0 0 0 0 0 0 -1.0212 3.0627 -0.6961 C 0 0 0 0 0 0 0.6551 4.5913 -1.4533 F 0 0 0 0 0 0 -6.3294 -1.8501 5.6760 C 0 0 0 0 0 0 -7.2990 -2.4682 5.1794 O 0 0 0 0 0 0 -4.4617 0.3737 7.0631 H 0 0 0 0 0 0 -3.4375 -1.0533 6.8472 H 0 0 0 0 0 0 -2.8517 0.5436 6.3255 H 0 0 0 0 0 0 -6.4038 -1.4766 2.8453 H 0 0 0 0 0 0 -2.8106 1.2290 2.2095 H 0 0 0 0 0 0 -3.5035 2.2533 -0.2626 H 0 0 0 0 0 0 -2.8882 0.6621 -0.6680 H 0 0 0 0 0 0 -0.6998 0.5183 1.5724 H 0 0 0 0 0 0 1.6212 1.3784 1.6187 H 0 0 0 0 0 0 2.2683 3.3134 0.1836 H 0 0 0 0 0 0 -1.7430 3.5373 -1.3442 H 0 0 0 0 0 0 -6.0896 -1.8659 6.9049 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC02735608 > 7.76828 > 8.38237e-05 > 1 > ZINC02735608-266 $$$$ ZINC02736394 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.9907 5.5803 -3.4644 C 0 0 0 0 0 0 -1.0990 6.9303 -3.8410 C 0 0 0 0 0 0 -0.4248 7.9282 -3.1118 C 0 0 0 0 0 0 0.3746 7.5789 -1.9942 C 0 0 0 0 0 0 0.4680 6.2186 -1.6188 C 0 0 0 0 0 0 -0.2178 5.2190 -2.3455 C 0 0 0 0 0 0 -0.1454 3.8413 -2.0363 N 0 0 0 0 0 0 0.0128 3.2321 -0.8540 C 0 0 0 0 0 0 0.3078 3.8321 0.1833 O 0 0 0 0 0 0 -0.1047 1.6858 -0.8751 C 0 0 1 0 0 0 0.5635 1.3547 -1.6715 H 0 0 0 0 0 0 0.3966 1.0257 0.4385 C 0 0 0 0 0 0 -0.6481 1.0442 1.5446 C 0 0 0 0 0 0 -1.9570 1.2561 1.3211 C 0 0 0 0 0 0 -2.5426 1.4942 -0.0614 C 0 0 0 0 0 0 -1.5395 1.1512 -1.1913 C 0 0 1 0 0 0 -1.4683 0.0650 -1.2404 H 0 0 0 0 0 0 -2.0843 1.5538 -2.5784 C 0 0 0 0 0 0 -1.2522 1.9042 -3.4477 O 0 0 0 0 0 0 1.1107 8.5985 -1.2225 N 0 3 0 0 0 0 1.4107 8.3390 -0.0607 O 0 0 0 0 0 0 1.4188 9.6520 -1.7713 O 0 5 0 0 0 0 -0.5720 9.2177 -3.5028 F 0 0 0 0 0 0 -1.5146 4.8155 -4.0255 H 0 0 0 0 0 0 -1.7061 7.2019 -4.6912 H 0 0 0 0 0 0 1.0814 5.9496 -0.7716 H 0 0 0 0 0 0 -0.5043 3.1805 -2.7489 H 0 0 0 0 0 0 0.6746 -0.0110 0.2503 H 0 0 0 0 0 0 1.2986 1.5239 0.7962 H 0 0 0 0 0 0 -0.2951 0.8712 2.5499 H 0 0 0 0 0 0 -2.6503 1.2776 2.1485 H 0 0 0 0 0 0 -2.8581 2.5358 -0.1353 H 0 0 0 0 0 0 -3.4426 0.8890 -0.1771 H 0 0 0 0 0 0 -3.3197 1.5419 -2.7492 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 3 20 1 22 -1 34 -1 M END > ZINC02736394 > 10_S_8_16_12_11 > 16_R_18_10_15_17 > -23.9399 > 9.51402e-05 > 1 > 10_S_8_16_12_11 > 16_R_18_10_15_17 > 10_S_8_16_12_11 > 16_R_18_10_15_17 > ZINC02736394-267 $$$$ ZINC02737160 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.7167 5.8507 4.9403 C 0 0 0 0 0 0 3.1435 5.3184 3.7688 C 0 0 0 0 0 0 1.8537 4.7344 3.8070 C 0 0 0 0 0 0 1.1520 4.6968 5.0310 C 0 0 0 0 0 0 1.7258 5.2297 6.2018 C 0 0 0 0 0 0 3.0088 5.8065 6.1564 C 0 0 0 0 0 0 0.8624 5.1809 7.6953 Cl 0 0 0 0 0 0 1.1981 4.1778 2.6777 N 0 0 0 0 0 0 1.6176 3.9775 1.4167 C 0 0 0 0 0 0 2.7089 4.3323 0.9661 O 0 0 0 0 0 0 0.5677 3.3143 0.5241 C 0 0 1 0 0 0 -0.2709 4.0118 0.4666 H 0 0 0 0 0 0 0.9826 2.9186 -0.9133 C 0 0 2 0 0 0 1.7294 3.5453 -1.4017 H 0 0 0 0 0 0 -0.2735 2.6793 -1.7193 C 0 0 0 0 0 0 -0.7887 1.5445 -1.2562 C 0 0 0 0 0 0 0.1659 1.0595 -0.1864 C 0 0 2 0 0 0 0.1706 -0.0181 -0.0216 H 0 0 0 0 0 0 0.1367 1.9347 1.0858 C 0 0 2 0 0 0 0.8750 1.5388 1.7843 H 0 0 0 0 0 0 -1.1890 2.0351 1.8424 C 0 0 0 0 0 0 -1.2488 2.9650 2.6832 O 0 0 0 0 0 0 1.4068 1.5758 -0.6759 O 0 0 0 0 0 0 4.7010 6.2924 4.9015 H 0 0 0 0 0 0 3.7112 5.3694 2.8525 H 0 0 0 0 0 0 0.1657 4.2532 5.0717 H 0 0 0 0 0 0 3.4468 6.2139 7.0552 H 0 0 0 0 0 0 0.2495 3.7988 2.8336 H 0 0 0 0 0 0 -0.6861 3.3546 -2.4523 H 0 0 0 0 0 0 -1.7216 1.0649 -1.5112 H 0 0 0 0 0 0 -2.0796 1.1882 1.6259 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC02737160 > 11_R_9_13_19_12 > 13_S_23_11_15_14 > 17_R_23_19_16_18 > 19_R_21_17_11_20 > 16.3084 > 0.000130106 > 1 > 11_R_9_13_19_12 > 13_S_23_11_15_14 > 17_R_23_19_16_18 > 19_R_21_17_11_20 > 11_R_9_13_19_12 > 13_S_23_11_15_14 > 17_R_23_19_16_18 > 19_R_21_17_11_20 > ZINC02737160-268 $$$$ ZINC02739974 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -0.9513 5.5838 -3.4801 C 0 0 0 0 0 0 -1.0538 6.9336 -3.8606 C 0 0 0 0 0 0 -0.4030 7.9361 -3.1151 C 0 0 0 0 0 0 0.3672 7.5822 -1.9780 C 0 0 0 0 0 0 0.4520 6.2258 -1.5949 C 0 0 0 0 0 0 -0.2095 5.2236 -2.3397 C 0 0 0 0 0 0 -0.1440 3.8457 -2.0287 N 0 0 0 0 0 0 0.0181 3.2329 -0.8487 C 0 0 0 0 0 0 0.3189 3.8291 0.1892 O 0 0 0 0 0 0 -0.1016 1.6867 -0.8736 C 0 0 1 0 0 0 0.5696 1.3566 -1.6679 H 0 0 0 0 0 0 0.3932 1.0233 0.4409 C 0 0 0 0 0 0 -0.6559 1.0432 1.5430 C 0 0 0 0 0 0 -1.9635 1.2577 1.3142 C 0 0 0 0 0 0 -2.5431 1.4973 -0.0706 C 0 0 0 0 0 0 -1.5355 1.1537 -1.1963 C 0 0 1 0 0 0 -1.4651 0.0674 -1.2452 H 0 0 0 0 0 0 -2.0743 1.5561 -2.5858 C 0 0 0 0 0 0 -1.2390 1.9105 -3.4504 O 0 0 0 0 0 0 1.0864 8.5889 -1.1840 N 0 3 0 0 0 0 0.9665 8.5465 0.0363 O 0 0 0 0 0 0 1.8026 9.3940 -1.7714 O 0 5 0 0 0 0 -0.6041 9.5799 -3.6177 Cl 0 0 0 0 0 0 -1.4581 4.8175 -4.0546 H 0 0 0 0 0 0 -1.6422 7.1985 -4.7263 H 0 0 0 0 0 0 1.0425 5.9690 -0.7280 H 0 0 0 0 0 0 -0.5003 3.1860 -2.7437 H 0 0 0 0 0 0 0.6688 -0.0140 0.2522 H 0 0 0 0 0 0 1.2953 1.5182 0.8027 H 0 0 0 0 0 0 -0.3072 0.8690 2.5496 H 0 0 0 0 0 0 -2.6601 1.2801 2.1388 H 0 0 0 0 0 0 -2.8571 2.5393 -0.1453 H 0 0 0 0 0 0 -3.4432 0.8932 -0.1904 H 0 0 0 0 0 0 -3.3088 1.5395 -2.7630 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 3 20 1 22 -1 34 -1 M END > ZINC02739974 > 10_S_8_16_12_11 > 16_R_18_10_15_17 > -22.6182 > 7.10503e-05 > 1 > 10_S_8_16_12_11 > 16_R_18_10_15_17 > 10_S_8_16_12_11 > 16_R_18_10_15_17 > ZINC02739974-269 $$$$ ZINC02742352 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.8595 4.1810 -1.4240 C 0 0 0 0 0 0 -0.6344 2.8038 -1.6120 C 0 0 0 0 0 0 0.0639 2.0662 -0.6380 C 0 0 0 0 0 0 0.5370 2.7073 0.5223 C 0 0 0 0 0 0 0.3125 4.0851 0.7120 C 0 0 0 0 0 0 -0.3927 4.8313 -0.2629 C 0 0 0 0 0 0 -0.6627 6.2191 -0.1635 N 0 0 0 0 0 0 -0.4810 7.0888 0.8433 C 0 0 0 0 0 0 0.0510 6.8253 1.9244 O 0 0 0 0 0 0 -0.9545 8.5056 0.5148 C 0 0 2 0 0 0 -0.3547 8.8486 -0.3311 H 0 0 0 0 0 0 -0.8519 9.5949 1.6054 C 0 0 2 0 0 0 0.1537 9.9524 1.8275 H 0 0 0 0 0 0 -1.7096 9.2920 2.8153 C 0 0 0 0 0 0 -2.9676 9.4572 2.4168 C 0 0 0 0 0 0 -2.8912 9.8249 0.9513 C 0 0 2 0 0 0 -3.7501 10.3779 0.5690 H 0 0 0 0 0 0 -2.4663 8.5578 0.1695 C 0 0 1 0 0 0 -3.0148 7.6926 0.5441 H 0 0 0 0 0 0 -2.6719 8.5791 -1.3473 C 0 0 0 0 0 0 -2.0157 7.7196 -1.9855 O 0 0 0 0 0 0 -1.6613 10.5546 0.9297 O 0 0 0 0 0 0 0.4082 -0.0268 -0.9206 I 0 0 0 0 0 0 -1.3973 4.7457 -2.1750 H 0 0 0 0 0 0 -0.9986 2.3170 -2.5039 H 0 0 0 0 0 0 1.0742 2.1433 1.2694 H 0 0 0 0 0 0 0.6912 4.5489 1.6094 H 0 0 0 0 0 0 -1.1404 6.6563 -0.9692 H 0 0 0 0 0 0 -1.3382 8.9697 3.7758 H 0 0 0 0 0 0 -3.8796 9.3004 2.9714 H 0 0 0 0 0 0 -3.5216 9.3516 -1.8349 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC02742352 > 10_S_8_12_18_11 > 12_S_22_10_14_13 > 16_R_22_18_15_17 > 18_S_20_16_10_19 > 11.477 > 0.000142105 > 1 > 10_S_8_12_18_11 > 12_S_22_10_14_13 > 16_R_22_18_15_17 > 18_S_20_16_10_19 > 10_S_8_12_18_11 > 12_S_22_10_14_13 > 16_R_22_18_15_17 > 18_S_20_16_10_19 > ZINC02742352-270 $$$$ ZINC02747296 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.7467 5.2355 6.1704 C 0 0 0 0 0 0 1.1786 4.6991 5.0013 C 0 0 0 0 0 0 1.8399 4.8235 3.7636 C 0 0 0 0 0 0 3.0788 5.5056 3.7033 C 0 0 0 0 0 0 3.6597 6.0508 4.8722 C 0 0 0 0 0 0 2.9823 5.9068 6.1060 C 0 0 0 0 0 0 4.9518 6.7634 4.8088 N 0 3 0 0 0 0 5.4925 6.9069 3.7170 O 0 0 0 0 0 0 5.4296 7.1888 5.8574 O 0 5 0 0 0 0 1.1865 4.2548 2.6418 N 0 0 0 0 0 0 1.6168 4.0188 1.3917 C 0 0 0 0 0 0 2.7140 4.3580 0.9448 O 0 0 0 0 0 0 0.5731 3.3299 0.5116 C 0 0 1 0 0 0 -0.2703 4.0199 0.4376 H 0 0 0 0 0 0 0.9924 2.9040 -0.9157 C 0 0 2 0 0 0 1.7369 3.5234 -1.4168 H 0 0 0 0 0 0 -0.2619 2.6405 -1.7172 C 0 0 0 0 0 0 -0.7724 1.5144 -1.2287 C 0 0 0 0 0 0 0.1836 1.0575 -0.1479 C 0 0 2 0 0 0 0.1935 -0.0162 0.0406 H 0 0 0 0 0 0 0.1503 1.9605 1.1045 C 0 0 2 0 0 0 0.8924 1.5845 1.8099 H 0 0 0 0 0 0 -1.1744 2.0678 1.8624 C 0 0 0 0 0 0 -1.2381 3.0123 2.6865 O 0 0 0 0 0 0 1.4224 1.5688 -0.6477 O 0 0 0 0 0 0 1.2310 5.1295 7.1135 H 0 0 0 0 0 0 0.2276 4.1827 5.0517 H 0 0 0 0 0 0 3.5977 5.6236 2.7645 H 0 0 0 0 0 0 3.4099 6.3158 7.0097 H 0 0 0 0 0 0 0.2422 3.8672 2.8046 H 0 0 0 0 0 0 -0.6764 3.2969 -2.4662 H 0 0 0 0 0 0 -1.7027 1.0245 -1.4741 H 0 0 0 0 0 0 -2.0599 1.2109 1.6662 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 10 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 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 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 21 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 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 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 23 33 1 0 0 0 M CHG 3 7 1 9 -1 33 -1 M END > ZINC02747296 > 13_R_11_15_21_14 > 15_S_25_13_17_16 > 19_R_25_21_18_20 > 21_R_23_19_13_22 > 17.6415 > 0.000108488 > 1 > 13_R_11_15_21_14 > 15_S_25_13_17_16 > 19_R_25_21_18_20 > 21_R_23_19_13_22 > 13_R_11_15_21_14 > 15_S_25_13_17_16 > 19_R_25_21_18_20 > 21_R_23_19_13_22 > ZINC02747296-271 $$$$ ZINC02751878 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -4.3793 7.0828 0.4450 C 0 0 0 0 0 0 -3.9975 8.4283 0.2744 C 0 0 0 0 0 0 -2.6335 8.7668 0.1763 C 0 0 0 0 0 0 -1.6483 7.7581 0.2362 C 0 0 0 0 0 0 -2.0343 6.4064 0.3749 C 0 0 0 0 0 0 -3.3976 6.0738 0.5039 C 0 0 0 0 0 0 -0.9952 5.3701 0.4338 C 0 0 0 0 0 0 -0.2043 4.9563 -0.5879 C 0 0 0 0 0 0 0.9501 4.0931 -0.2999 C 0 0 0 0 0 0 1.1855 3.5902 0.8036 O 0 0 0 0 0 0 1.7597 3.7944 -1.3297 N 0 0 0 0 0 0 1.6236 4.1838 -2.6191 C 0 0 0 0 0 0 2.6578 3.6680 -3.8120 S 0 0 0 0 0 0 0.5414 4.9566 -2.8726 N 0 0 0 0 0 0 -0.3939 5.3641 -1.9966 C 0 0 0 0 0 0 -1.3739 5.9720 -2.4372 O 0 0 0 0 0 0 -0.3088 8.0555 0.2065 O 0 0 0 0 0 0 0.1349 8.8529 -0.8902 C 0 0 0 0 0 0 1.4867 8.3588 -1.4264 C 0 0 0 0 0 0 1.8742 7.2096 -1.1059 O 0 0 0 0 0 0 -5.4242 6.8234 0.5265 H 0 0 0 0 0 0 -4.7475 9.2035 0.2271 H 0 0 0 0 0 0 -2.3384 9.7997 0.0688 H 0 0 0 0 0 0 -3.6900 5.0420 0.6270 H 0 0 0 0 0 0 -0.7579 5.0401 1.4341 H 0 0 0 0 0 0 2.5727 3.2456 -1.1085 H 0 0 0 0 0 0 0.4421 5.3059 -3.8109 H 0 0 0 0 0 0 -0.5726 8.8305 -1.7207 H 0 0 0 0 0 0 0.2330 9.8892 -0.5675 H 0 0 0 0 0 0 2.0998 9.1286 -2.1963 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC02751878 > -28.0319 > 0.00015503 > 1 > ZINC02751878-272 $$$$ ZINC02759756 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.6467 -7.1065 0.0892 C 0 0 0 0 0 0 1.7044 -6.1587 -0.1978 N 0 0 0 0 0 0 3.0196 -6.3857 -0.5631 C 0 0 0 0 0 0 3.6446 -5.1836 -0.7288 C 0 0 0 0 0 0 2.6127 -4.2472 -0.4377 C 0 0 0 0 0 0 1.4504 -4.8267 -0.1196 N 0 0 0 0 0 0 2.8571 -2.7677 -0.4965 C 0 0 0 0 0 0 3.9492 -2.2826 -0.7958 O 0 0 0 0 0 0 1.7492 -2.0799 -0.1858 N 0 0 0 0 0 0 1.5023 -0.6841 -0.1091 C 0 0 0 0 0 0 2.4792 0.3073 -0.3735 C 0 0 0 0 0 0 2.1494 1.6732 -0.2741 C 0 0 0 0 0 0 0.8473 2.0618 0.0885 C 0 0 0 0 0 0 -0.1283 1.0836 0.3526 C 0 0 0 0 0 0 0.1984 -0.2828 0.2540 C 0 0 0 0 0 0 0.3775 4.0205 0.2302 Br 0 0 0 0 0 0 3.6966 -7.6973 -0.7583 C 0 0 0 0 0 0 4.9036 -7.7037 -1.0923 O 0 0 0 0 0 0 0.4786 -7.7343 -0.7861 H 0 0 0 0 0 0 0.9505 -7.7445 0.9193 H 0 0 0 0 0 0 -0.2775 -6.5910 0.3480 H 0 0 0 0 0 0 4.6740 -5.0259 -1.0128 H 0 0 0 0 0 0 0.9920 -2.7204 0.0199 H 0 0 0 0 0 0 3.4889 0.0488 -0.6545 H 0 0 0 0 0 0 2.8981 2.4243 -0.4768 H 0 0 0 0 0 0 -1.1273 1.3839 0.6309 H 0 0 0 0 0 0 -0.5623 -1.0221 0.4601 H 0 0 0 0 0 0 3.0481 -8.7543 -0.5852 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC02759756 > 20.7388 > 0.00010546 > 1 > ZINC02759756-273 $$$$ ZINC02761821 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.5982 -7.0605 -0.7821 C 0 0 0 0 0 0 1.6885 -6.1382 -0.5363 N 0 0 0 0 0 0 3.0381 -6.3907 -0.3643 C 0 0 0 0 0 0 3.6848 -5.2065 -0.1580 C 0 0 0 0 0 0 2.6292 -4.2535 -0.2208 C 0 0 0 0 0 0 1.4333 -4.8072 -0.4470 N 0 0 0 0 0 0 2.8868 -2.7855 -0.0441 C 0 0 0 0 0 0 4.0109 -2.3256 0.1628 O 0 0 0 0 0 0 1.7524 -2.0780 -0.1417 N 0 0 0 0 0 0 1.5051 -0.6833 -0.0453 C 0 0 0 0 0 0 0.1682 -0.2571 -0.1990 C 0 0 0 0 0 0 -0.1616 1.1096 -0.1172 C 0 0 0 0 0 0 0.8445 2.0640 0.1195 C 0 0 0 0 0 0 2.1802 1.6501 0.2742 C 0 0 0 0 0 0 2.5125 0.2837 0.1928 C 0 0 0 0 0 0 0.3434 4.1404 0.2438 I 0 0 0 0 0 0 3.7276 -7.7100 -0.3893 C 0 0 0 0 0 0 4.9671 -7.7409 -0.2123 O 0 0 0 0 0 0 0.7918 -7.6091 -1.7041 H 0 0 0 0 0 0 0.5386 -7.7746 0.0395 H 0 0 0 0 0 0 -0.3485 -6.5286 -0.8691 H 0 0 0 0 0 0 4.7426 -5.0700 0.0086 H 0 0 0 0 0 0 0.9713 -2.6992 -0.3141 H 0 0 0 0 0 0 -0.6161 -0.9778 -0.3812 H 0 0 0 0 0 0 -1.1869 1.4265 -0.2360 H 0 0 0 0 0 0 2.9540 2.3809 0.4559 H 0 0 0 0 0 0 3.5480 0.0054 0.3167 H 0 0 0 0 0 0 3.0572 -8.7492 -0.5853 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC02761821 > 22.2702 > 7.99159e-05 > 1 > ZINC02761821-274 $$$$ ZINC02763874 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.7217 0.5123 0.7220 C 0 0 0 0 0 0 -4.5891 -0.9457 0.3173 C 0 0 0 0 0 0 -5.7666 -1.7215 0.2470 C 0 0 0 0 0 0 -5.7225 -3.0569 -0.1975 C 0 0 0 0 0 0 -4.4986 -3.6396 -0.5834 C 0 0 0 0 0 0 -3.3190 -2.8760 -0.4879 C 0 0 0 0 0 0 -3.3446 -1.5449 -0.0251 C 0 0 0 0 0 0 -2.1003 -0.8668 -0.0417 N 0 0 0 0 0 0 -1.5256 -0.1450 0.9349 C 0 0 0 0 0 0 -2.0366 0.0632 2.0334 O 0 0 0 0 0 0 -0.1832 0.3872 0.5993 C 0 0 0 0 0 0 0.8156 0.7446 1.4594 C 0 0 0 0 0 0 1.8750 1.1961 0.6245 C 0 0 0 0 0 0 1.5477 1.1342 -0.6659 N 0 0 0 0 0 0 0.2869 0.6349 -0.6736 N 0 0 0 0 0 0 -0.2383 0.5094 -1.5288 H 0 0 0 0 0 0 0.8480 0.6685 3.1863 Cl 0 0 0 0 0 0 -4.4457 -5.0490 -1.1035 C 0 0 0 0 0 0 -3.3395 -5.5065 -1.4701 O 0 0 0 0 0 0 -4.0106 1.1409 0.1878 H 0 0 0 0 0 0 -5.7203 0.8870 0.4982 H 0 0 0 0 0 0 -4.5553 0.6220 1.7936 H 0 0 0 0 0 0 -6.7206 -1.2935 0.5148 H 0 0 0 0 0 0 -6.6268 -3.6456 -0.2655 H 0 0 0 0 0 0 -2.3901 -3.3436 -0.7826 H 0 0 0 0 0 0 -1.4852 -1.1547 -0.7829 H 0 0 0 0 0 0 2.8508 1.5632 0.9078 H 0 0 0 0 0 0 -5.5072 -5.7078 -1.1660 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC02763874 > 15.4971 > 0.000238829 > 1 > ZINC02763874-275 $$$$ ZINC02763948 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.9941 2.9924 0.3772 C 0 0 0 0 0 0 1.3364 1.7229 0.1421 N 0 0 0 0 0 0 0.0063 1.4522 -0.1263 C 0 0 0 0 0 0 -0.1466 0.1042 -0.2759 C 0 0 0 0 0 0 1.1743 -0.3894 -0.0782 C 0 0 0 0 0 0 2.0635 0.5761 0.1720 N 0 0 0 0 0 0 1.4795 -1.8568 -0.1546 C 0 0 0 0 0 0 0.6152 -2.7029 -0.3894 O 0 0 0 0 0 0 2.7779 -2.1043 0.0612 N 0 0 0 0 0 0 3.5109 -3.3217 0.0858 C 0 0 0 0 0 0 2.9297 -4.5953 -0.1356 C 0 0 0 0 0 0 3.7230 -5.7584 -0.0950 C 0 0 0 0 0 0 5.1023 -5.6651 0.1663 C 0 0 0 0 0 0 5.6872 -4.4043 0.3873 C 0 0 0 0 0 0 4.8983 -3.2383 0.3478 C 0 0 0 0 0 0 5.6562 -1.7091 0.6247 Cl 0 0 0 0 0 0 -1.1157 2.4239 -0.2444 C 0 0 0 0 0 0 -2.2625 1.9862 -0.4942 O 0 0 0 0 0 0 1.5402 3.4784 1.2409 H 0 0 0 0 0 0 3.0588 2.8499 0.5596 H 0 0 0 0 0 0 1.8582 3.6348 -0.4930 H 0 0 0 0 0 0 -1.0650 -0.4202 -0.4916 H 0 0 0 0 0 0 3.2904 -1.2461 0.2326 H 0 0 0 0 0 0 1.8761 -4.7097 -0.3392 H 0 0 0 0 0 0 3.2668 -6.7229 -0.2657 H 0 0 0 0 0 0 5.7101 -6.5577 0.1973 H 0 0 0 0 0 0 6.7452 -4.3264 0.5884 H 0 0 0 0 0 0 -0.8889 3.6459 -0.0926 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC02763948 > 20.4473 > 0.000103786 > 1 > ZINC02763948-276 $$$$ ZINC02764417 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -6.4283 4.2684 1.3182 C 0 0 0 0 0 0 -7.1573 5.4723 1.2489 C 0 0 0 0 0 0 -7.3001 6.1571 0.0223 C 0 0 0 0 0 0 -6.7107 5.6124 -1.1393 C 0 0 0 0 0 0 -5.9807 4.4092 -1.0757 C 0 0 0 0 0 0 -5.8354 3.7353 0.1550 C 0 0 0 0 0 0 -4.9981 2.4785 0.2308 C 0 0 0 0 0 0 -3.5965 2.8238 0.0824 N 0 0 0 0 0 0 -2.5849 1.9603 0.2183 C 0 0 0 0 0 0 -2.7713 0.7657 0.4381 O 0 0 0 0 0 0 -1.2256 2.5299 0.0600 C 0 0 0 0 0 0 -0.0786 1.8700 -0.2772 C 0 0 0 0 0 0 0.9315 2.8712 -0.2886 C 0 0 0 0 0 0 0.4413 4.0691 0.0265 N 0 0 0 0 0 0 -0.8813 3.8537 0.2369 N 0 0 0 0 0 0 -1.5085 4.5932 0.5263 H 0 0 0 0 0 0 0.1481 0.1952 -0.6428 Cl 0 0 0 0 0 0 -8.0636 7.4525 -0.0450 C 0 0 0 0 0 0 -8.1595 8.0342 -1.1489 O 0 0 0 0 0 0 -6.3225 3.7706 2.2704 H 0 0 0 0 0 0 -7.6112 5.8917 2.1360 H 0 0 0 0 0 0 -6.8249 6.1378 -2.0773 H 0 0 0 0 0 0 -5.5325 4.0148 -1.9754 H 0 0 0 0 0 0 -5.2989 1.7898 -0.5606 H 0 0 0 0 0 0 -5.1641 1.9671 1.1810 H 0 0 0 0 0 0 -3.4093 3.7827 -0.1606 H 0 0 0 0 0 0 1.9839 2.7701 -0.5111 H 0 0 0 0 0 0 -8.5679 7.9062 1.0065 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC02764417 > 6.84635 > 0.000142775 > 1 > ZINC02764417-277 $$$$ ZINC02765852 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.1057 1.2461 -0.3745 C 0 0 0 0 0 0 0.2243 0.1348 -0.0600 N 0 0 0 0 0 0 -0.5592 -0.6597 -0.8873 C 0 0 0 0 0 0 -1.1585 -1.5931 -0.0905 C 0 0 0 0 0 0 -0.7094 -1.3006 1.2232 C 0 0 0 0 0 0 0.1149 -0.2572 1.2355 N 0 0 0 0 0 0 -2.2618 -2.8507 -0.5272 Cl 0 0 0 0 0 0 -0.7102 -0.5336 -2.3594 C 0 0 0 0 0 0 -0.8438 -1.5323 -3.0638 O 0 0 0 0 0 0 -0.7611 0.7318 -2.8122 N 0 0 0 0 0 0 -0.8089 1.2345 -4.1400 C 0 0 0 0 0 0 -0.6028 0.4472 -5.2988 C 0 0 0 0 0 0 -0.6306 1.0462 -6.5748 C 0 0 0 0 0 0 -0.8592 2.4318 -6.7178 C 0 0 0 0 0 0 -1.0665 3.2111 -5.5609 C 0 0 0 0 0 0 -1.0398 2.6193 -4.2838 C 0 0 0 0 0 0 -0.8762 3.0719 -8.0801 C 0 0 0 0 0 0 -1.0794 4.3046 -8.1579 O 0 0 0 0 0 0 1.6570 1.0414 -1.2932 H 0 0 0 0 0 0 0.5234 2.1595 -0.4960 H 0 0 0 0 0 0 1.8268 1.3957 0.4305 H 0 0 0 0 0 0 -0.9546 -1.7964 2.1510 H 0 0 0 0 0 0 -0.7632 1.4360 -2.0948 H 0 0 0 0 0 0 -0.4116 -0.6132 -5.2453 H 0 0 0 0 0 0 -0.4711 0.4497 -7.4620 H 0 0 0 0 0 0 -1.2423 4.2719 -5.6715 H 0 0 0 0 0 0 -1.1984 3.2505 -3.4230 H 0 0 0 0 0 0 -0.6815 2.3524 -9.0848 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC02765852 > 23.6908 > 7.73445e-05 > 1 > ZINC02765852-278 $$$$ ZINC02768914 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.3892 5.7767 0.0724 C 0 0 0 0 0 0 -1.0197 5.6275 0.0931 C 0 0 0 0 0 0 -1.6098 4.3434 0.0887 C 0 0 0 0 0 0 -0.7561 3.2240 0.0661 C 0 0 0 0 0 0 0.6239 3.3712 0.0473 C 0 0 0 0 0 0 1.2311 4.6411 0.0488 C 0 0 0 0 0 0 1.2039 2.0417 0.0127 C 0 0 0 0 0 0 2.4699 1.7746 -0.0177 N 0 0 0 0 0 0 2.8698 0.4685 -0.0740 N 0 0 0 0 0 0 4.1558 0.0516 -0.1336 C 0 0 0 0 0 0 4.6321 -1.5214 -0.2670 S 0 0 0 0 0 0 5.0360 1.0635 -0.0725 N 0 0 0 0 0 0 0.0406 1.1065 -0.0087 C 0 0 0 0 0 0 0.1298 -0.1208 -0.1292 O 0 0 0 0 0 0 -1.0838 1.8485 0.0634 N 0 0 0 0 0 0 -2.4489 1.3216 0.1124 C 0 0 0 0 0 0 -3.1524 1.7077 1.4094 C 0 0 0 0 0 0 -2.6106 1.3639 2.4813 O 0 0 0 0 0 0 0.8210 6.7666 0.0814 H 0 0 0 0 0 0 -1.6570 6.4993 0.1233 H 0 0 0 0 0 0 -2.6852 4.2229 0.1226 H 0 0 0 0 0 0 2.3059 4.7410 0.0348 H 0 0 0 0 0 0 2.1124 -0.2183 -0.0919 H 0 0 0 0 0 0 4.6670 1.9964 0.0231 H 0 0 0 0 0 0 6.0200 0.8534 -0.0975 H 0 0 0 0 0 0 -3.0156 1.7006 -0.7372 H 0 0 0 0 0 0 -2.4555 0.2339 0.0399 H 0 0 0 0 0 0 -4.1949 2.3886 1.3003 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC02768914 > -8.63121 > 0.000102231 > 1 > ZINC02768914-279 $$$$ ZINC02779588 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 3.6961 3.0124 -0.1469 C 0 0 0 0 0 0 2.4575 3.7502 -0.0002 N 0 0 0 0 0 0 2.2305 5.1122 0.0652 C 0 0 0 0 0 0 0.8909 5.3246 0.2236 C 0 0 0 0 0 0 0.3470 4.0069 0.2247 C 0 0 0 0 0 0 1.2922 3.0700 0.0893 N 0 0 0 0 0 0 -1.1526 3.8712 0.3744 C 0 0 0 0 0 0 -1.8333 4.9206 0.4840 O 0 0 0 0 0 0 3.2480 6.1896 0.0165 C 0 0 0 0 0 0 4.4565 5.9671 0.1049 O 0 0 0 0 0 0 2.7612 7.4211 -0.1670 N 0 0 0 0 0 0 3.5565 8.6344 -0.2297 C 0 0 0 0 0 0 2.7080 9.8633 -0.1416 C 0 0 0 0 0 0 1.5076 10.0242 0.5067 C 0 0 0 0 0 0 0.9699 11.3378 0.3760 C 0 0 0 0 0 0 1.7695 12.1659 -0.3667 C 0 0 0 0 0 0 3.2019 11.3447 -0.9217 S 0 0 0 0 0 0 4.3297 3.1889 0.7219 H 0 0 0 0 0 0 3.4942 1.9437 -0.2285 H 0 0 0 0 0 0 4.2161 3.3449 -1.0449 H 0 0 0 0 0 0 0.3341 6.2420 0.3299 H 0 0 0 0 0 0 1.7605 7.4935 -0.2706 H 0 0 0 0 0 0 4.2856 8.6374 0.5825 H 0 0 0 0 0 0 4.1242 8.6335 -1.1614 H 0 0 0 0 0 0 0.9972 9.2520 1.0660 H 0 0 0 0 0 0 0.0281 11.6196 0.8253 H 0 0 0 0 0 0 1.6057 13.2020 -0.6244 H 0 0 0 0 0 0 -1.6718 2.7327 0.3831 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC02779588 > 18.0741 > 0.000108743 > 1 > ZINC02779588-280 $$$$ ZINC02786773 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -3.8523 0.9371 1.7017 C 0 0 0 0 0 0 -4.6665 0.9742 2.8511 C 0 0 0 0 0 0 -4.9209 2.1993 3.4972 C 0 0 0 0 0 0 -4.3602 3.3889 2.9944 C 0 0 0 0 0 0 -3.5469 3.3538 1.8448 C 0 0 0 0 0 0 -3.2894 2.1280 1.1947 C 0 0 0 0 0 0 -2.4075 2.0973 -0.0441 C 0 0 0 0 0 0 -1.0276 2.4293 0.2629 N 0 0 0 0 0 0 -0.2541 2.0254 1.3340 C 0 0 0 0 0 0 0.9885 2.5656 1.1684 C 0 0 0 0 0 0 0.8778 3.2830 -0.0577 C 0 0 0 0 0 0 -0.3267 3.1936 -0.6009 N 0 0 0 0 0 0 1.9090 4.0162 -0.6667 N 0 0 0 0 0 0 3.1752 4.2185 -0.2925 C 0 0 0 0 0 0 3.7146 3.7712 0.7287 O 0 0 0 0 0 0 3.8911 5.1017 -1.3246 C 0 0 0 0 0 0 3.1817 5.4623 -2.3006 O 0 0 0 0 0 0 -5.9190 2.2409 4.9035 Cl 0 0 0 0 0 0 -3.6619 -0.0078 1.2135 H 0 0 0 0 0 0 -5.0971 0.0633 3.2395 H 0 0 0 0 0 0 -4.5522 4.3283 3.4915 H 0 0 0 0 0 0 -3.1122 4.2681 1.4639 H 0 0 0 0 0 0 -2.7936 2.8077 -0.7771 H 0 0 0 0 0 0 -2.4268 1.1129 -0.5122 H 0 0 0 0 0 0 -0.6505 1.3981 2.1180 H 0 0 0 0 0 0 1.8486 2.4666 1.8146 H 0 0 0 0 0 0 1.7638 4.5096 -1.5463 H 0 0 0 0 0 0 5.0924 5.3840 -1.1177 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC02786773 > 10.8948 > 0.00022789 > 1 > ZINC02786773-281 $$$$ ZINC02789801 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -0.1964 -3.3656 1.3899 C 0 0 0 0 0 0 -0.0686 -2.1309 0.6504 N 0 0 0 0 0 0 -0.1720 -0.8357 1.1055 C 0 0 0 0 0 0 0.0350 -0.0326 0.0213 C 0 0 0 0 0 0 0.2218 -0.9204 -1.0949 C 0 0 0 0 0 0 0.1821 -2.1884 -0.6730 N 0 0 0 0 0 0 0.4177 -0.4354 -2.5212 C 0 0 0 0 0 0 0.3232 0.7881 -2.7762 O 0 0 0 0 0 0 0.0297 1.3972 0.0642 N 0 0 0 0 0 0 -1.1497 2.0281 0.3026 C 0 0 0 0 0 0 -2.1806 1.4508 0.6721 O 0 0 0 0 0 0 -1.1436 3.5291 0.1869 C 0 0 0 0 0 0 -2.3231 4.2858 0.3610 C 0 0 0 0 0 0 -2.2850 5.6892 0.2465 C 0 0 0 0 0 0 -1.0682 6.3370 -0.0416 C 0 0 0 0 0 0 0.1093 5.5834 -0.2145 C 0 0 0 0 0 0 0.0792 4.1783 -0.1016 C 0 0 0 0 0 0 1.2652 3.4543 -0.2695 N 0 0 0 0 0 0 1.1954 2.1580 -0.2012 C 0 0 0 0 0 0 2.7705 1.2541 -0.3237 S 0 0 0 0 0 0 -1.0146 -3.9542 0.9742 H 0 0 0 0 0 0 0.7294 -3.9354 1.3094 H 0 0 0 0 0 0 -0.4015 -3.1569 2.4395 H 0 0 0 0 0 0 -0.3771 -0.5970 2.1373 H 0 0 0 0 0 0 -3.2563 3.7842 0.5743 H 0 0 0 0 0 0 -3.1900 6.2647 0.3733 H 0 0 0 0 0 0 -1.0367 7.4120 -0.1362 H 0 0 0 0 0 0 1.0396 6.0833 -0.4409 H 0 0 0 0 0 0 3.4989 2.3079 -0.6932 H 0 0 0 0 0 0 0.6815 -1.2713 -3.4153 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 9 19 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC02789801 > 50.9551 > 9.1344e-05 > 1 > ZINC02789801-282 $$$$ ZINC02791966 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.3077 -8.4024 -0.1259 C 0 0 0 0 0 0 2.6496 -8.6764 -0.4814 C 0 0 0 0 0 0 3.5641 -7.7461 -0.7160 N 0 0 0 0 0 0 3.1730 -6.4631 -0.6041 C 0 0 0 0 0 0 3.7926 -5.2593 -0.7591 C 0 0 0 0 0 0 2.8266 -4.2418 -0.4976 C 0 0 0 0 0 0 1.6493 -4.7727 -0.1910 N 0 0 0 0 0 0 1.8487 -6.1273 -0.2528 N 0 0 0 0 0 0 0.9157 -7.0872 -0.0136 C 0 0 0 0 0 0 3.0516 -2.7570 -0.5466 C 0 0 0 0 0 0 4.1323 -2.2438 -0.8279 O 0 0 0 0 0 0 1.9287 -2.0858 -0.2461 N 0 0 0 0 0 0 1.6534 -0.6952 -0.1640 C 0 0 0 0 0 0 0.3357 -0.3309 0.1857 C 0 0 0 0 0 0 -0.0282 1.0251 0.2909 C 0 0 0 0 0 0 0.9173 2.0432 0.0488 C 0 0 0 0 0 0 2.2357 1.6793 -0.3011 C 0 0 0 0 0 0 2.6067 0.3228 -0.4082 C 0 0 0 0 0 0 0.5226 3.4916 0.1627 C 0 0 0 0 0 0 -0.6579 3.7667 0.4757 O 0 0 0 0 0 0 5.4313 -5.0595 -1.1895 Cl 0 0 0 0 0 0 0.6041 -9.2098 0.0539 H 0 0 0 0 0 0 2.9825 -9.7060 -0.5762 H 0 0 0 0 0 0 -0.0828 -6.7562 0.2518 H 0 0 0 0 0 0 1.1657 -2.7178 -0.0494 H 0 0 0 0 0 0 -0.4145 -1.0824 0.3782 H 0 0 0 0 0 0 -1.0376 1.3036 0.5588 H 0 0 0 0 0 0 2.9602 2.4596 -0.4867 H 0 0 0 0 0 0 3.6267 0.0994 -0.6785 H 0 0 0 0 0 0 1.3859 4.3698 -0.0587 O 0 5 0 0 0 0 1 9 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC02791966 > 5.71674 > 0.000104309 > 1 > ZINC02791966-283 $$$$ ZINC02792452 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 9.8091 -1.4850 -0.2464 C 0 0 0 0 0 0 8.4338 -1.1932 -0.1677 C 0 0 0 0 0 0 7.9791 0.1412 -0.2302 C 0 0 0 0 0 0 8.9257 1.1844 -0.3735 C 0 0 0 0 0 0 10.3015 0.8856 -0.4517 C 0 0 0 0 0 0 10.7561 -0.4494 -0.3891 C 0 0 0 0 0 0 12.2256 -0.7660 -0.4729 C 0 0 0 0 0 0 12.5836 -1.9640 -0.4131 O 0 0 0 0 0 0 6.5763 0.3441 -0.1431 N 0 0 0 0 0 0 5.8414 1.4635 -0.1700 C 0 0 0 0 0 0 6.2634 2.6139 -0.2829 O 0 0 0 0 0 0 4.3806 1.1688 -0.0431 C 0 0 0 0 0 0 3.3842 2.1797 -0.0433 C 0 0 0 0 0 0 2.1927 1.5406 0.0888 C 0 0 0 0 0 0 0.9230 1.9695 0.1501 N 0 0 0 0 0 0 -0.0137 1.0360 0.2847 C 0 0 0 0 0 0 0.2447 -0.3550 0.3656 C 0 0 0 0 0 0 1.5519 -0.7793 0.3012 C 0 0 0 0 0 0 2.5169 0.1693 0.1634 N 0 0 0 0 0 0 3.8666 -0.0440 0.0809 N 0 0 0 0 0 0 -1.2642 -1.6812 0.5698 Br 0 0 0 0 0 0 10.1573 -2.5071 -0.1985 H 0 0 0 0 0 0 7.7381 -2.0111 -0.0587 H 0 0 0 0 0 0 8.6320 2.2208 -0.4264 H 0 0 0 0 0 0 11.0273 1.6789 -0.5611 H 0 0 0 0 0 0 5.9944 -0.4750 -0.0424 H 0 0 0 0 0 0 3.5722 3.2383 -0.1327 H 0 0 0 0 0 0 -1.0385 1.3907 0.3336 H 0 0 0 0 0 0 1.8669 -1.8144 0.3525 H 0 0 0 0 0 0 13.0377 0.1774 -0.5993 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 M CHG 1 30 -1 M END > ZINC02792452 > -21.6888 > 0.000103324 > 1 > ZINC02792452-284 $$$$ ZINC02792662 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -1.1831 1.1704 -0.7333 C 0 0 0 0 0 0 -0.5314 -0.1553 -0.3813 C 0 0 0 0 0 0 -0.5260 -0.5837 0.9616 C 0 0 0 0 0 0 0.0853 -1.8008 1.3140 C 0 0 0 0 0 0 0.6982 -2.6081 0.3327 C 0 0 0 0 0 0 0.6721 -2.1903 -1.0167 C 0 0 0 0 0 0 0.0610 -0.9671 -1.3800 C 0 0 0 0 0 0 0.0889 -0.4767 -2.7098 N 0 0 0 0 0 0 0.0373 -1.1343 -3.8770 C 0 0 0 0 0 0 -0.0846 -2.3503 -3.9962 O 0 0 0 0 0 0 0.0969 -0.1836 -5.0394 C 0 0 0 0 0 0 0.0353 -0.5237 -6.4244 C 0 0 0 0 0 0 0.1318 0.6334 -7.1366 C 0 0 0 0 0 0 0.1365 0.9369 -8.4481 N 0 0 0 0 0 0 0.2542 2.2171 -8.7696 C 0 0 0 0 0 0 0.3693 3.2674 -7.8285 C 0 0 0 0 0 0 0.3607 2.9489 -6.4889 C 0 0 0 0 0 0 0.2411 1.6370 -6.1515 N 0 0 0 0 0 0 0.2087 1.1303 -4.8787 N 0 0 0 0 0 0 -0.1256 -2.0752 -7.1147 Cl 0 0 0 0 0 0 1.3873 -3.8855 0.7296 C 0 0 0 0 0 0 1.9878 -4.5463 -0.1462 O 0 0 0 0 0 0 -0.4386 1.8696 -1.1136 H 0 0 0 0 0 0 -1.9509 1.0251 -1.4937 H 0 0 0 0 0 0 -1.6569 1.6219 0.1385 H 0 0 0 0 0 0 -0.9794 0.0162 1.7357 H 0 0 0 0 0 0 0.1033 -2.1267 2.3446 H 0 0 0 0 0 0 1.1516 -2.8191 -1.7544 H 0 0 0 0 0 0 0.0978 0.5232 -2.8379 H 0 0 0 0 0 0 0.2590 2.4424 -9.8321 H 0 0 0 0 0 0 0.4642 4.2986 -8.1551 H 0 0 0 0 0 0 0.4434 3.6653 -5.6788 H 0 0 0 0 0 0 1.3524 -4.2351 1.9315 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 19 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC02792662 > 2.04796 > 0.000147506 > 1 > ZINC02792662-285 $$$$ ZINC02797890 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.8551 2.9227 -1.8887 C 0 0 0 0 0 0 1.8527 3.6960 -1.1832 N 0 0 0 0 0 0 1.8763 5.0081 -0.7475 C 0 0 0 0 0 0 0.6966 5.2783 -0.1138 C 0 0 0 0 0 0 -0.0286 4.0572 -0.2342 C 0 0 0 0 0 0 0.6725 3.1141 -0.8724 N 0 0 0 0 0 0 -1.4237 4.0159 0.3499 C 0 0 0 0 0 0 -1.8697 5.0606 0.8848 O 0 0 0 0 0 0 2.9879 5.9785 -0.8988 C 0 0 0 0 0 0 4.1091 5.6260 -1.2687 O 0 0 0 0 0 0 2.6362 7.2541 -0.6598 N 0 0 0 0 0 0 3.4031 8.4492 -0.7006 C 0 0 0 0 0 0 4.8180 8.4795 -0.7711 C 0 0 0 0 0 0 5.5014 9.7111 -0.7962 C 0 0 0 0 0 0 4.7839 10.9196 -0.7456 C 0 0 0 0 0 0 3.3800 10.8979 -0.6665 C 0 0 0 0 0 0 2.6935 9.6683 -0.6412 C 0 0 0 0 0 0 5.4433 12.1014 -0.7699 F 0 0 0 0 0 0 3.1267 3.4315 -2.8132 H 0 0 0 0 0 0 3.7407 2.8169 -1.2626 H 0 0 0 0 0 0 2.4701 1.9311 -2.1295 H 0 0 0 0 0 0 0.3467 6.1750 0.3729 H 0 0 0 0 0 0 1.6559 7.3467 -0.4374 H 0 0 0 0 0 0 5.4041 7.5737 -0.8002 H 0 0 0 0 0 0 6.5793 9.7297 -0.8517 H 0 0 0 0 0 0 2.8315 11.8269 -0.6242 H 0 0 0 0 0 0 1.6144 9.6714 -0.5791 H 0 0 0 0 0 0 -2.0913 2.9601 0.2809 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 9 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC02797890 > 29.3745 > 0.000130845 > 1 > ZINC02797890-286 $$$$ ZINC02801952 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.4877 6.4541 0.1592 C 0 0 0 0 0 0 -2.5090 5.3686 0.0581 C 0 0 0 0 0 0 -2.4464 4.0096 -0.1287 C 0 0 0 0 0 0 -3.7983 3.5557 -0.1426 C 0 0 0 0 0 0 -4.5774 4.6602 0.0499 C 0 0 0 0 0 0 -3.8067 5.7723 0.1749 O 0 0 0 0 0 0 -1.1785 3.2646 -0.3023 C 0 0 0 0 0 0 -0.1441 3.8050 -0.6933 O 0 0 0 0 0 0 -1.2161 1.9730 0.0401 N 0 0 0 0 0 0 -0.0856 1.1647 -0.0354 N 0 0 0 0 0 0 -0.1207 -0.2148 0.1113 C 0 0 0 0 0 0 -1.2729 -0.8875 0.3001 C 0 0 0 0 0 0 1.1688 -0.8453 0.0128 C 0 0 0 0 0 0 1.4298 -2.1784 -0.1959 C 0 0 0 0 0 0 2.8233 -2.4832 -0.2126 C 0 0 0 0 0 0 3.6189 -1.3890 -0.0078 C 0 0 0 0 0 0 2.6633 0.0562 0.2107 S 0 0 0 0 0 0 5.0890 -1.2851 0.0516 C 0 0 0 0 0 0 5.7477 -2.3371 -0.1052 O 0 0 0 0 0 0 -0.9625 6.5757 -0.7883 H 0 0 0 0 0 0 -1.9469 7.4081 0.4177 H 0 0 0 0 0 0 -0.7467 6.2168 0.9227 H 0 0 0 0 0 0 -4.1561 2.5467 -0.2831 H 0 0 0 0 0 0 -5.6426 4.8287 0.1150 H 0 0 0 0 0 0 -2.0427 1.5374 0.4121 H 0 0 0 0 0 0 0.7911 1.6367 -0.2466 H 0 0 0 0 0 0 -1.2732 -1.9619 0.4063 H 0 0 0 0 0 0 -2.2325 -0.4000 0.3549 H 0 0 0 0 0 0 0.6843 -2.9439 -0.3412 H 0 0 0 0 0 0 3.2194 -3.4757 -0.3674 H 0 0 0 0 0 0 5.6239 -0.1732 0.2540 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC02801952 > -9.02876 > 0.000117276 > 1 > ZINC02801952-287 $$$$ ZINC02806444 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 11.5095 0.8844 -0.1002 C 0 0 0 0 0 0 10.1798 0.3190 -0.0996 N 0 0 0 0 0 0 8.9649 0.9701 -0.0702 C 0 0 0 0 0 0 8.0159 -0.0109 -0.0840 C 0 0 0 0 0 0 8.7279 -1.2538 -0.1225 C 0 0 0 0 0 0 10.0440 -1.0245 -0.1312 N 0 0 0 0 0 0 7.9986 -2.5873 -0.1474 C 0 0 0 0 0 0 6.7416 -2.5949 -0.1338 O 0 0 0 0 0 0 6.6048 0.1413 -0.0648 N 0 0 0 0 0 0 5.8788 1.2632 -0.0292 C 0 0 0 0 0 0 6.3514 2.4039 -0.0062 O 0 0 0 0 0 0 4.4010 1.0249 -0.0189 C 0 0 0 0 0 0 3.4460 2.0786 0.0176 C 0 0 0 0 0 0 2.2256 1.4792 0.0162 C 0 0 0 0 0 0 0.9700 1.9545 0.0416 N 0 0 0 0 0 0 -0.0039 1.0493 0.0300 C 0 0 0 0 0 0 0.1974 -0.3530 -0.0068 C 0 0 0 0 0 0 1.4909 -0.8235 -0.0326 C 0 0 0 0 0 0 2.4919 0.0957 -0.0209 N 0 0 0 0 0 0 3.8284 -0.1635 -0.0419 N 0 0 0 0 0 0 -1.3725 -1.6236 -0.0210 Br 0 0 0 0 0 0 12.0366 0.5726 -1.0021 H 0 0 0 0 0 0 11.4559 1.9723 -0.0728 H 0 0 0 0 0 0 12.0560 0.5289 0.7735 H 0 0 0 0 0 0 8.8836 2.0461 -0.0428 H 0 0 0 0 0 0 6.0907 -0.7450 -0.0810 H 0 0 0 0 0 0 3.6807 3.1295 0.0409 H 0 0 0 0 0 0 -1.0168 1.4386 0.0507 H 0 0 0 0 0 0 1.7755 -1.8692 -0.0615 H 0 0 0 0 0 0 8.6623 -3.6484 -0.1808 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 20 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 M CHG 1 30 -1 M END > ZINC02806444 > 14.1976 > 0.000110708 > 1 > ZINC02806444-288 $$$$ ZINC02819220 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.4702 -0.9530 -1.2748 C 0 0 0 0 0 0 0.4556 -0.2060 -0.6451 C 0 0 0 0 0 0 0.5996 1.1891 -0.4908 C 0 0 0 0 0 0 1.7704 1.8320 -0.9501 C 0 0 0 0 0 0 2.7688 1.0864 -1.6081 C 0 0 0 0 0 0 2.6224 -0.3058 -1.7618 C 0 0 0 0 0 0 3.8539 -1.2202 -2.5524 Cl 0 0 0 0 0 0 1.9060 3.2835 -0.7687 C 0 0 0 0 0 0 2.1159 3.9336 0.4026 C 0 0 0 0 0 0 2.4324 3.2554 1.6789 C 0 0 0 0 0 0 2.7199 2.0598 1.7985 O 0 0 0 0 0 0 2.4792 4.0297 2.7753 N 0 0 0 0 0 0 2.2843 5.3538 2.8237 C 0 0 0 0 0 0 2.3740 5.9829 3.8755 O 0 0 0 0 0 0 2.0893 5.9792 1.6547 N 0 0 0 0 0 0 2.0037 5.4001 0.4467 C 0 0 0 0 0 0 1.8806 6.1205 -0.5499 O 0 0 0 0 0 0 -0.3933 1.9572 0.0608 O 0 0 0 0 0 0 -0.8469 1.5623 1.3547 C 0 0 0 0 0 0 -1.1064 2.7846 2.2466 C 0 0 0 0 0 0 -0.5804 3.8773 1.9272 O 0 0 0 0 0 0 1.3596 -2.0201 -1.3933 H 0 0 0 0 0 0 -0.4387 -0.6969 -0.2921 H 0 0 0 0 0 0 3.6569 1.5773 -1.9754 H 0 0 0 0 0 0 1.6605 3.8682 -1.6424 H 0 0 0 0 0 0 2.6082 3.5567 3.6522 H 0 0 0 0 0 0 1.9449 6.9722 1.6926 H 0 0 0 0 0 0 -1.7668 0.9862 1.2559 H 0 0 0 0 0 0 -0.1160 0.9343 1.8669 H 0 0 0 0 0 0 -1.8005 2.5974 3.2686 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC02819220 > -48.6856 > 0.000141496 > 1 > ZINC02819220-289 $$$$ ZINC02827559 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 9.5806 5.5876 -2.3962 C 0 0 0 0 0 0 8.7442 5.3518 -3.5073 C 0 0 0 0 0 0 7.4066 5.0100 -3.2487 C 0 0 0 0 0 0 6.8813 4.8941 -1.9704 C 0 0 0 0 0 0 7.7200 5.1300 -0.8575 C 0 0 0 0 0 0 9.0711 5.4777 -1.0819 C 0 0 0 0 0 0 9.8881 5.7112 -0.0287 F 0 0 0 0 0 0 5.4533 4.5232 -2.1104 C 0 0 0 0 0 0 4.5397 4.2935 -1.1211 C 0 0 0 0 0 0 3.1153 3.9486 -1.2398 C 0 0 0 0 0 0 2.4295 4.0643 -2.2535 O 0 0 0 0 0 0 2.5866 3.5635 -0.0559 N 0 0 0 0 0 0 3.3105 3.8039 1.0645 C 0 0 0 0 0 0 2.8869 3.7139 2.6827 S 0 0 0 0 0 0 4.8754 4.3627 0.6007 S 0 0 0 0 0 0 1.2323 2.9782 0.0116 C 0 0 0 0 0 0 1.3324 1.4519 0.0042 C 0 0 0 0 0 0 2.4779 0.9437 -0.0286 O 0 0 0 0 0 0 5.2434 4.4293 -3.5710 C 0 0 0 0 0 0 4.2632 4.1228 -4.2349 O 0 0 0 0 0 0 6.4029 4.7331 -4.1635 N 0 0 0 0 0 0 10.6167 5.8531 -2.5441 H 0 0 0 0 0 0 9.1227 5.4313 -4.5157 H 0 0 0 0 0 0 7.3749 5.0559 0.1593 H 0 0 0 0 0 0 0.6105 3.2709 -0.8344 H 0 0 0 0 0 0 0.6753 3.2902 0.8936 H 0 0 0 0 0 0 6.5301 4.7236 -5.1619 H 0 0 0 0 0 0 0.2570 0.8222 0.0522 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC02827559 > -38.8411 > 7.267e-05 > 1 > ZINC02827559-290 $$$$ ZINC02864898 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.3943 2.7690 0.1246 C 0 0 0 0 0 0 0.3403 3.7773 0.4266 C 0 0 0 0 0 0 0.3681 5.1003 0.7679 C 0 0 0 0 0 0 -0.9891 5.4983 0.9237 C 0 0 0 0 0 0 -1.7536 4.3938 0.6676 C 0 0 0 0 0 0 -0.9457 3.3335 0.3618 O 0 0 0 0 0 0 -3.2190 4.2156 0.6786 C 0 0 0 0 0 0 -3.9555 5.1614 0.9520 O 0 0 0 0 0 0 -3.6190 2.9714 0.3722 N 0 0 0 0 0 0 -4.9216 2.4100 0.2776 C 0 0 0 0 0 0 -5.0007 1.0456 -0.0724 C 0 0 0 0 0 0 -6.2488 0.4064 -0.1892 C 0 0 0 0 0 0 -7.4417 1.1186 0.0415 C 0 0 0 0 0 0 -7.3691 2.4860 0.3926 C 0 0 0 0 0 0 -6.1200 3.1273 0.5099 C 0 0 0 0 0 0 -8.6586 0.4068 -0.0953 N 0 0 0 0 0 0 -9.9395 0.7628 0.0467 C 0 0 0 0 0 0 -10.3598 1.8847 0.3534 O 0 0 0 0 0 0 -10.8388 -0.4544 -0.2333 C 0 0 0 0 0 0 -10.2192 -1.5116 -0.5310 O 0 0 0 0 0 0 1.3402 1.9338 0.8229 H 0 0 0 0 0 0 1.2737 2.3757 -0.8848 H 0 0 0 0 0 0 2.3886 3.2091 0.1998 H 0 0 0 0 0 0 1.2527 5.7082 0.8908 H 0 0 0 0 0 0 -1.3766 6.4712 1.1906 H 0 0 0 0 0 0 -2.8504 2.3485 0.1811 H 0 0 0 0 0 0 -4.1056 0.4708 -0.2560 H 0 0 0 0 0 0 -6.2907 -0.6394 -0.4582 H 0 0 0 0 0 0 -8.2638 3.0616 0.5764 H 0 0 0 0 0 0 -6.1184 4.1716 0.7801 H 0 0 0 0 0 0 -8.6846 -0.5828 -0.3504 H 0 0 0 0 0 0 -12.0775 -0.3032 -0.1459 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC02864898 > 26.1478 > 6.7847e-05 > 1 > ZINC02864898-291 $$$$ ZINC02870524 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.7153 -1.4118 2.1792 C 0 0 0 0 0 0 0.7348 -1.5801 3.5775 C 0 0 0 0 0 0 1.2701 -2.7540 4.1394 C 0 0 0 0 0 0 1.7864 -3.7595 3.3016 C 0 0 0 0 0 0 1.7667 -3.5925 1.9034 C 0 0 0 0 0 0 1.2363 -2.4137 1.3330 C 0 0 0 0 0 0 1.1975 -2.2225 0.0026 N 0 0 0 0 0 0 2.2170 -2.8662 -1.2306 S 0 0 0 0 0 0 1.9824 -4.3180 -1.2338 O 0 0 0 0 0 0 1.9242 -2.0395 -2.4100 O 0 0 0 0 0 0 3.8689 -2.5013 -0.6392 C 0 0 0 0 0 0 4.3492 -1.1808 -0.7131 C 0 0 0 0 0 0 5.6337 -0.8749 -0.2206 C 0 0 0 0 0 0 6.4418 -1.8916 0.3495 C 0 0 0 0 0 0 5.9469 -3.2106 0.4063 C 0 0 0 0 0 0 4.6638 -3.5218 -0.0853 C 0 0 0 0 0 0 7.7003 -1.6838 0.8621 O 0 0 0 0 0 0 8.2114 -0.3499 0.8837 C 0 0 0 0 0 0 9.5909 -0.2638 1.5474 C 0 0 0 0 0 0 10.0895 -1.3016 2.0377 O 0 0 0 0 0 0 1.2817 -2.9631 5.8510 Cl 0 0 0 0 0 0 0.3022 -0.5026 1.7677 H 0 0 0 0 0 0 0.3400 -0.8089 4.2221 H 0 0 0 0 0 0 2.1953 -4.6618 3.7318 H 0 0 0 0 0 0 2.1541 -4.3859 1.2820 H 0 0 0 0 0 0 0.6827 -1.4210 -0.3206 H 0 0 0 0 0 0 3.7297 -0.4095 -1.1454 H 0 0 0 0 0 0 5.9810 0.1451 -0.2878 H 0 0 0 0 0 0 6.5671 -3.9832 0.8380 H 0 0 0 0 0 0 4.2890 -4.5330 -0.0361 H 0 0 0 0 0 0 8.3042 0.0337 -0.1327 H 0 0 0 0 0 0 7.5386 0.3049 1.4383 H 0 0 0 0 0 0 10.1267 0.8669 1.5561 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC02870524 > -4.41296 > 0.000152241 > 1 > ZINC02870524-292 $$$$ ZINC02877454 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.7030 -1.4117 2.1792 C 0 0 0 0 0 0 0.7156 -1.5797 3.5777 C 0 0 0 0 0 0 1.2534 -2.7504 4.1426 C 0 0 0 0 0 0 1.7796 -3.7534 3.3088 C 0 0 0 0 0 0 1.7672 -3.5874 1.9102 C 0 0 0 0 0 0 1.2337 -2.4115 1.3363 C 0 0 0 0 0 0 1.2003 -2.2210 0.0056 N 0 0 0 0 0 0 2.2195 -2.8699 -1.2252 S 0 0 0 0 0 0 1.9838 -4.3215 -1.2233 O 0 0 0 0 0 0 1.9272 -2.0472 -2.4076 O 0 0 0 0 0 0 3.8719 -2.5043 -0.6357 C 0 0 0 0 0 0 4.3525 -1.1840 -0.7126 C 0 0 0 0 0 0 5.6379 -0.8777 -0.2225 C 0 0 0 0 0 0 6.4466 -1.8937 0.3479 C 0 0 0 0 0 0 5.9513 -3.2124 0.4080 C 0 0 0 0 0 0 4.6673 -3.5240 -0.0810 C 0 0 0 0 0 0 7.7061 -1.6855 0.8580 O 0 0 0 0 0 0 8.2188 -0.3522 0.8739 C 0 0 0 0 0 0 9.6005 -0.2656 1.5329 C 0 0 0 0 0 0 10.1016 -1.3034 2.0206 O 0 0 0 0 0 0 1.2554 -2.9139 5.4858 F 0 0 0 0 0 0 0.2874 -0.5048 1.7653 H 0 0 0 0 0 0 0.3140 -0.8124 4.2222 H 0 0 0 0 0 0 2.1898 -4.6520 3.7446 H 0 0 0 0 0 0 2.1622 -4.3793 1.2918 H 0 0 0 0 0 0 0.6848 -1.4211 -0.3206 H 0 0 0 0 0 0 3.7326 -0.4134 -1.1455 H 0 0 0 0 0 0 5.9853 0.1420 -0.2921 H 0 0 0 0 0 0 6.5719 -3.9845 0.8401 H 0 0 0 0 0 0 4.2924 -4.5352 -0.0297 H 0 0 0 0 0 0 8.3089 0.0283 -0.1439 H 0 0 0 0 0 0 7.5484 0.3051 1.4287 H 0 0 0 0 0 0 10.1357 0.8653 1.5404 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC02877454 > -5.19575 > 0.000139133 > 1 > ZINC02877454-293 $$$$ ZINC02891497 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.2549 1.8577 -0.9794 C 0 0 0 0 0 0 0.1094 1.0960 -1.2896 C 0 0 0 0 0 0 -1.1334 1.7241 -1.5186 C 0 0 0 0 0 0 -1.2090 3.1298 -1.4265 C 0 0 0 0 0 0 -0.0658 3.8936 -1.1159 C 0 0 0 0 0 0 1.1815 3.2670 -0.8908 C 0 0 0 0 0 0 2.3653 4.0587 -0.5856 C 0 0 0 0 0 0 2.5408 5.3709 -0.2441 C 0 0 0 0 0 0 3.9428 5.5711 -0.1040 C 0 0 0 0 0 0 4.5319 4.3669 -0.3718 C 0 0 0 0 0 0 3.5780 3.4404 -0.6611 O 0 0 0 0 0 0 5.9016 3.9519 -0.3941 C 0 0 0 0 0 0 6.4986 2.7693 -0.1345 C 0 0 0 0 0 0 5.8685 1.5571 0.4102 C 0 0 0 0 0 0 4.7195 1.4306 0.8155 O 0 0 0 0 0 0 6.7364 0.5456 0.4854 N 0 0 0 0 0 0 7.9796 0.8111 0.1330 C 0 0 0 0 0 0 8.8896 -0.0116 0.1727 O 0 0 0 0 0 0 8.2204 2.4498 -0.3767 S 0 0 0 0 0 0 -2.3562 0.9113 -1.8560 C 0 0 0 0 0 0 -2.2520 -0.3344 -1.9350 O 0 0 0 0 0 0 2.1895 1.3439 -0.8048 H 0 0 0 0 0 0 0.1684 0.0189 -1.3560 H 0 0 0 0 0 0 -2.1608 3.6112 -1.6014 H 0 0 0 0 0 0 -0.1643 4.9668 -1.0610 H 0 0 0 0 0 0 1.7478 6.0910 -0.1154 H 0 0 0 0 0 0 4.4540 6.4846 0.1593 H 0 0 0 0 0 0 6.5578 4.7193 -0.7757 H 0 0 0 0 0 0 6.4541 -0.3579 0.8234 H 0 0 0 0 0 0 -3.4413 1.5065 -2.0502 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC02891497 > -14.9252 > 0.000153461 > 1 > ZINC02891497-294 $$$$ ZINC02896536 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 9.5942 5.0866 2.5996 C 0 0 0 0 0 0 9.5591 5.9634 1.4981 C 0 0 0 0 0 0 8.5107 5.8722 0.5622 C 0 0 0 0 0 0 7.5052 4.9031 0.7370 C 0 0 0 0 0 0 7.5180 4.0042 1.8436 C 0 0 0 0 0 0 8.5812 4.1217 2.7652 C 0 0 0 0 0 0 6.4653 3.1010 1.9060 N 0 0 0 0 0 0 5.6570 3.2683 0.8508 C 0 0 0 0 0 0 6.0982 4.5767 -0.2690 S 0 0 0 0 0 0 4.5243 2.4288 0.7434 N 0 0 0 0 0 0 3.5761 2.4127 -0.2033 C 0 0 0 0 0 0 3.6217 3.1075 -1.2214 O 0 0 0 0 0 0 2.3472 1.5548 0.0300 C 0 0 0 0 0 0 2.4073 0.1673 0.3863 C 0 0 0 0 0 0 1.2287 -0.6103 0.3789 C 0 0 0 0 0 0 -0.0170 -0.0454 0.0692 C 0 0 0 0 0 0 -0.0939 1.3234 -0.2242 C 0 0 0 0 0 0 1.0669 2.1270 -0.2387 C 0 0 0 0 0 0 0.8897 3.5651 -0.5177 N 0 3 0 0 0 0 0.2323 3.8743 -1.5081 O 0 0 0 0 0 0 1.3114 4.3733 0.3054 O 0 5 0 0 0 0 3.6669 -0.5421 0.7898 C 0 0 0 0 0 0 4.3998 0.0003 1.6443 O 0 0 0 0 0 0 10.3978 5.1510 3.3193 H 0 0 0 0 0 0 10.3373 6.7034 1.3708 H 0 0 0 0 0 0 8.4673 6.5341 -0.2897 H 0 0 0 0 0 0 8.5988 3.4426 3.6035 H 0 0 0 0 0 0 4.4912 1.6116 1.3739 H 0 0 0 0 0 0 1.3006 -1.6611 0.6267 H 0 0 0 0 0 0 -0.9055 -0.6589 0.0737 H 0 0 0 0 0 0 -1.0518 1.7716 -0.4424 H 0 0 0 0 0 0 3.8919 -1.6727 0.3130 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 2 0 0 0 22 32 1 0 0 0 M CHG 3 19 1 21 -1 32 -1 M END > ZINC02896536 > -34.596 > 0.000113916 > 1 > ZINC02896536-295 $$$$ ZINC02905295 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 4.6494 -3.0260 -2.3841 C 0 0 0 0 0 0 3.4600 -3.4444 -1.7558 C 0 0 0 0 0 0 2.2378 -2.8140 -2.0694 C 0 0 0 0 0 0 2.2060 -1.7980 -3.0466 C 0 0 0 0 0 0 3.3977 -1.3832 -3.6719 C 0 0 0 0 0 0 4.6302 -1.9861 -3.3392 C 0 0 0 0 0 0 5.9051 -1.5244 -3.9918 C 0 0 0 0 0 0 6.9790 -2.0758 -3.6638 O 0 0 0 0 0 0 1.0803 -3.1740 -1.4338 O 0 0 0 0 0 0 0.8771 -2.6659 0.1678 S 0 0 0 0 0 0 1.9108 -3.3118 0.9927 O 0 0 0 0 0 0 -0.5501 -2.8227 0.4947 O 0 0 0 0 0 0 1.2402 -0.9094 0.0174 C 0 0 0 0 0 0 0.1968 -0.0062 -0.2717 C 0 0 0 0 0 0 0.4793 1.3695 -0.3985 C 0 0 0 0 0 0 1.7999 1.8370 -0.2408 C 0 0 0 0 0 0 2.8415 0.9309 0.0440 C 0 0 0 0 0 0 2.5623 -0.4445 0.1799 C 0 0 0 0 0 0 2.1352 3.5221 -0.3892 Cl 0 0 0 0 0 0 5.5931 -3.4921 -2.1373 H 0 0 0 0 0 0 3.4977 -4.2340 -1.0197 H 0 0 0 0 0 0 1.2752 -1.3185 -3.3088 H 0 0 0 0 0 0 3.3846 -0.5934 -4.4100 H 0 0 0 0 0 0 -0.8115 -0.3753 -0.3943 H 0 0 0 0 0 0 -0.3137 2.0686 -0.6199 H 0 0 0 0 0 0 3.8560 1.2887 0.1489 H 0 0 0 0 0 0 3.3581 -1.1477 0.3847 H 0 0 0 0 0 0 5.8453 -0.5992 -4.8319 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC02905295 > 17.5139 > 8.1866e-05 > 1 > ZINC02905295-296 $$$$ ZINC02905506 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 6.6761 6.4681 0.5908 C 0 0 0 0 0 0 5.9341 6.6611 1.7714 C 0 0 0 0 0 0 4.5983 6.2186 1.8440 C 0 0 0 0 0 0 3.9911 5.5753 0.7419 C 0 0 0 0 0 0 4.7437 5.3947 -0.4442 C 0 0 0 0 0 0 6.0800 5.8354 -0.5167 C 0 0 0 0 0 0 2.5568 5.1269 0.8369 C 0 0 0 0 0 0 1.8018 5.5900 1.6934 O 0 0 0 0 0 0 2.1853 4.1790 -0.0185 N 0 0 0 0 0 0 1.0133 3.3277 0.0652 C 0 0 1 0 0 0 0.6279 3.2908 1.0829 H 0 0 0 0 0 0 -0.1104 3.7582 -0.9210 C 0 0 0 0 0 0 -1.5604 2.7447 -0.6843 Cl 0 0 0 0 0 0 -0.5913 5.4462 -0.5978 Cl 0 0 0 0 0 0 0.4461 3.6362 -2.6137 Cl 0 0 0 0 0 0 1.7439 1.6628 -0.2440 S 0 0 0 0 0 0 1.9912 1.1643 1.1137 O 0 0 0 0 0 0 2.9716 2.0135 -0.9842 O 0 0 0 0 0 0 7.7014 6.8022 0.5348 H 0 0 0 0 0 0 6.3868 7.1452 2.6239 H 0 0 0 0 0 0 4.0315 6.3676 2.7524 H 0 0 0 0 0 0 4.3057 4.9099 -1.3059 H 0 0 0 0 0 0 6.6459 5.6816 -1.4237 H 0 0 0 0 0 0 2.9076 3.6617 -0.5317 H 0 0 0 0 0 0 0.7528 0.9087 -1.0201 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 16 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC02905506 > 10_R_16_9_12_11 > -50.698 > 0.000113522 > 1 > 10_R_16_9_12_11 > 10_R_16_9_12_11 > ZINC02905506-297 $$$$ ZINC02908803 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -3.1453 3.0757 1.1009 C 0 0 0 0 0 0 -3.1141 1.6748 0.9885 C 0 0 0 0 0 0 -2.4923 1.0399 -0.1080 C 0 0 0 0 0 0 -1.8719 1.8289 -1.1220 C 0 0 0 0 0 0 -1.9053 3.2376 -0.9868 C 0 0 0 0 0 0 -2.5377 3.8674 0.1066 C 0 0 0 0 0 0 -2.5782 5.2871 0.1796 N 0 0 0 0 0 0 -1.4935 6.0736 0.2748 C 0 0 0 0 0 0 -0.3250 5.7171 0.4252 O 0 0 0 0 0 0 -1.8784 7.5459 0.2025 C 0 0 2 0 0 0 -1.3961 8.0227 -0.6508 H 0 0 0 0 0 0 -1.6762 8.3175 1.5232 C 0 0 1 0 0 0 -0.7203 8.1780 2.0302 H 0 0 0 0 0 0 -2.0930 9.7551 1.3111 C 0 0 0 0 0 0 -3.4196 9.7356 1.2019 C 0 0 0 0 0 0 -3.8296 8.2871 1.3726 C 0 0 1 0 0 0 -3.4076 7.5068 0.1005 C 0 0 2 0 0 0 -3.7888 7.9547 -0.8171 H 0 0 0 0 0 0 -3.7073 6.0106 0.1213 C 0 0 0 0 0 0 -4.8633 5.5821 0.0901 O 0 0 0 0 0 0 -2.8024 7.8071 2.2365 O 0 0 0 0 0 0 -5.2568 8.0418 1.9144 C 0 0 0 0 0 0 -5.6416 9.0339 2.8491 O 0 0 0 0 0 0 -1.1889 1.2601 -2.3462 C 0 0 0 0 0 0 -0.8695 0.0540 -2.4024 O 0 0 0 0 0 0 -2.5823 -0.6912 -0.1224 Cl 0 0 0 0 0 0 -3.6412 3.5323 1.9442 H 0 0 0 0 0 0 -3.5850 1.0684 1.7465 H 0 0 0 0 0 0 -1.4353 3.8356 -1.7552 H 0 0 0 0 0 0 -1.4225 10.5997 1.2518 H 0 0 0 0 0 0 -4.1014 10.5602 1.0539 H 0 0 0 0 0 0 -5.9751 8.0576 1.0935 H 0 0 0 0 0 0 -5.3253 7.0564 2.3778 H 0 0 0 0 0 0 -6.4013 8.7236 3.3171 H 0 0 0 0 0 0 -0.9357 2.0433 -3.2921 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 26 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 29 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 30 1 0 0 0 15 16 1 0 0 0 15 31 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 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 25 2 0 0 0 24 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC02908803 > 10_S_8_12_17_11 > 12_R_21_10_14_13 > 16_S_21_22_17_15 > 17_R_19_16_10_18 > 69.0284 > 0.000107955 > 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 > ZINC02908803-298 $$$$ ZINC02911852 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 9.1084 4.7650 1.7864 C 0 0 0 0 0 0 7.7175 4.3969 1.4065 C 0 0 0 0 0 0 6.8919 5.2560 0.7986 N 0 0 0 0 0 0 5.6498 4.6910 0.5377 N 0 0 0 0 0 0 5.5845 3.4149 0.9478 C 0 0 0 0 0 0 7.0334 2.8105 1.7321 S 0 0 0 0 0 0 4.4312 2.6164 0.8369 N 0 0 0 0 0 0 3.4780 2.6305 -0.0983 C 0 0 0 0 0 0 3.4674 3.4157 -1.0485 O 0 0 0 0 0 0 2.3281 1.6536 0.0650 C 0 0 0 0 0 0 2.5099 0.2569 0.3485 C 0 0 0 0 0 0 1.4057 -0.6204 0.2745 C 0 0 0 0 0 0 0.1188 -0.1531 -0.0289 C 0 0 0 0 0 0 -0.0782 1.2175 -0.2473 C 0 0 0 0 0 0 1.0045 2.1218 -0.1948 C 0 0 0 0 0 0 0.6983 3.5513 -0.3906 N 0 3 0 0 0 0 0.0493 3.8609 -1.3865 O 0 0 0 0 0 0 1.0015 4.3343 0.5051 O 0 5 0 0 0 0 3.8214 -0.3668 0.7394 C 0 0 0 0 0 0 4.5061 0.1911 1.6262 O 0 0 0 0 0 0 9.0899 5.5519 2.5398 H 0 0 0 0 0 0 9.6318 3.8992 2.1914 H 0 0 0 0 0 0 9.6482 5.1254 0.9110 H 0 0 0 0 0 0 4.4556 1.7229 1.3608 H 0 0 0 0 0 0 1.5669 -1.6732 0.4653 H 0 0 0 0 0 0 -0.7104 -0.8431 -0.0760 H 0 0 0 0 0 0 -1.0697 1.5899 -0.4582 H 0 0 0 0 0 0 4.1491 -1.4479 0.2125 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 M CHG 3 16 1 18 -1 28 -1 M END > ZINC02911852 > -48.1767 > 0.000138665 > 1 > ZINC02911852-299 $$$$ ZINC02928241 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.1335 -7.5358 -0.2105 C 0 0 0 0 0 0 2.8460 -7.1576 -0.6382 C 0 0 0 0 0 0 2.6739 -5.9913 -1.4086 C 0 0 0 0 0 0 3.7864 -5.1953 -1.7524 C 0 0 0 0 0 0 5.0741 -5.5755 -1.3185 C 0 0 0 0 0 0 5.2476 -6.7437 -0.5504 C 0 0 0 0 0 0 3.6022 -3.9342 -2.5862 C 0 0 0 0 0 0 3.0355 -2.7414 -1.7926 C 0 0 1 0 0 0 3.6103 -2.6100 -0.8774 H 0 0 0 0 0 0 3.1435 -1.4671 -2.6263 C 0 0 0 0 0 0 2.0456 -0.9920 -3.0102 O 0 0 0 0 0 0 1.6210 -2.9178 -1.5006 N 0 0 1 0 0 0 1.0372 -2.4210 0.0277 S 0 0 0 0 0 0 1.9369 -2.9718 1.0541 O 0 0 0 0 0 0 -0.3891 -2.7854 0.0622 O 0 0 0 0 0 0 1.1625 -0.6169 0.0004 C 0 0 0 0 0 0 0.0185 0.1101 -0.3969 C 0 0 0 0 0 0 0.0436 1.5208 -0.4467 C 0 0 0 0 0 0 1.2196 2.2189 -0.1057 C 0 0 0 0 0 0 2.3599 1.4914 0.2837 C 0 0 0 0 0 0 2.3377 0.0908 0.3533 C 0 0 0 0 0 0 3.4816 -0.4861 0.7359 N 0 0 0 0 0 0 4.5506 0.7996 0.8985 S 0 0 0 0 0 0 3.5149 2.0898 0.5846 N 0 0 0 0 0 0 4.2640 -8.4264 0.3855 H 0 0 0 0 0 0 1.9858 -7.7520 -0.3689 H 0 0 0 0 0 0 1.6836 -5.6905 -1.7215 H 0 0 0 0 0 0 5.9294 -4.9649 -1.5697 H 0 0 0 0 0 0 6.2349 -7.0255 -0.2169 H 0 0 0 0 0 0 2.9544 -4.1557 -3.4348 H 0 0 0 0 0 0 4.5658 -3.6574 -3.0175 H 0 0 0 0 0 0 1.2717 -2.2208 -2.1878 H 0 0 0 0 0 0 -0.8732 -0.4269 -0.6828 H 0 0 0 0 0 0 -0.8326 2.0625 -0.7693 H 0 0 0 0 0 0 1.2523 3.2965 -0.1663 H 0 0 0 0 0 0 4.2747 -0.9876 -2.8362 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 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 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 10 36 1 0 0 0 12 13 1 0 0 0 12 32 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 1 0 0 0 16 17 2 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 35 1 0 0 0 20 24 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 M CHG 1 36 -1 M END > ZINC02928241 > 8_S_12_10_7_9 > -41.0345 > 9.90258e-05 > 1 > 8_S_12_10_7_9 > 12_S_13_8_32 > 8_S_12_10_7_9 > 12_S_13_8_32 > ZINC02928241-300 $$$$ ZINC02968903 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.6686 2.2301 -0.6670 C 0 0 0 0 0 0 2.9141 3.3343 -1.4377 C 0 0 1 0 0 0 3.6177 4.0413 -1.8758 H 0 0 0 0 0 0 2.1460 2.7545 -2.6445 C 0 0 0 0 0 0 1.3590 3.5222 -3.2415 O 0 0 0 0 0 0 2.0082 4.0004 -0.5515 O 0 0 0 0 0 0 2.4632 5.0029 0.2769 C 0 0 0 0 0 0 1.4931 5.6576 1.0585 C 0 0 0 0 0 0 1.8499 6.6955 1.9400 C 0 0 0 0 0 0 3.1970 7.1056 2.0543 C 0 0 0 0 0 0 4.1720 6.4509 1.2739 C 0 0 0 0 0 0 3.8137 5.4118 0.3932 C 0 0 0 0 0 0 3.6317 8.1638 2.9819 C 0 0 0 0 0 0 3.0662 8.5128 4.1550 C 0 0 0 0 0 0 3.5061 9.5944 5.0017 C 0 0 0 0 0 0 4.4225 10.3984 4.8466 O 0 0 0 0 0 0 2.6718 9.5374 6.0425 N 0 0 0 0 0 0 1.7566 8.5476 5.9772 C 0 0 0 0 0 0 0.5892 8.1825 7.0912 S 0 0 0 0 0 0 2.0083 7.9235 4.8138 N 0 0 0 0 0 0 4.3841 1.7267 -1.3173 H 0 0 0 0 0 0 4.2111 2.6239 0.1891 H 0 0 0 0 0 0 2.9688 1.4769 -0.3049 H 0 0 0 0 0 0 0.4598 5.3569 0.9627 H 0 0 0 0 0 0 1.0661 7.1855 2.4955 H 0 0 0 0 0 0 5.2105 6.7380 1.3463 H 0 0 0 0 0 0 4.5944 4.9396 -0.1818 H 0 0 0 0 0 0 4.4724 8.7533 2.6404 H 0 0 0 0 0 0 2.7153 10.1699 6.8234 H 0 0 0 0 0 0 1.5175 7.1050 4.4833 H 0 0 0 0 0 0 2.3795 1.5711 -2.9838 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC02968903 > 2_S_6_4_1_3 > 7.23893 > 0.000101803 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC02968903-301 $$$$ ZINC02969795 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -0.8995 2.9214 0.7756 C 0 0 0 0 0 0 0.3229 3.6292 0.7266 C 0 0 0 0 0 0 1.3706 3.0753 -0.0245 C 0 0 0 0 0 0 1.2233 1.8819 -0.6998 C 0 0 0 0 0 0 0.0199 1.1602 -0.6677 C 0 0 0 0 0 0 -1.0559 1.6873 0.0885 C 0 0 0 0 0 0 -2.3802 0.9290 0.1474 C 0 0 0 0 0 0 -2.8743 0.6503 1.5245 N 0 0 0 0 0 0 -3.8259 1.5090 2.0104 C 0 0 0 0 0 0 -4.3051 2.4436 1.3589 O 0 0 0 0 0 0 -4.2979 1.2916 3.4166 C 0 0 0 0 0 0 -5.2953 2.0964 4.0090 C 0 0 0 0 0 0 -5.6971 1.8474 5.3382 C 0 0 0 0 0 0 -5.1088 0.7996 6.0829 C 0 0 0 0 0 0 -4.1112 0.0020 5.4835 C 0 0 0 0 0 0 -3.7163 0.2555 4.1573 C 0 0 0 0 0 0 -2.7313 -0.5265 3.5351 N 0 0 0 0 0 0 -2.3187 -1.2724 4.0770 H 0 0 0 0 0 0 -2.3010 -0.3819 2.2559 C 0 0 0 0 0 0 -1.1610 -1.4899 1.7369 S 0 0 0 0 0 0 -5.5371 0.5314 7.4979 C 0 0 0 0 0 0 -4.9893 -0.4085 8.1159 O 0 0 0 0 0 0 2.3793 1.5777 -1.3428 O 0 0 0 0 0 0 3.2724 2.6168 -1.0361 C 0 0 0 0 0 0 2.6234 3.5587 -0.2214 O 0 0 0 0 0 0 -1.7195 3.3389 1.3414 H 0 0 0 0 0 0 0.4487 4.5659 1.2485 H 0 0 0 0 0 0 -0.0684 0.2225 -1.1960 H 0 0 0 0 0 0 -3.0956 1.4960 -0.4503 H 0 0 0 0 0 0 -2.2991 -0.0001 -0.4182 H 0 0 0 0 0 0 -5.7536 2.9016 3.4534 H 0 0 0 0 0 0 -6.4605 2.4551 5.8046 H 0 0 0 0 0 0 -3.6673 -0.7972 6.0608 H 0 0 0 0 0 0 3.6056 3.0966 -1.9567 H 0 0 0 0 0 0 4.1345 2.2101 -0.5062 H 0 0 0 0 0 0 -6.4233 1.2544 8.0035 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 34 1 0 0 0 24 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC02969795 > 1.01009 > 0.00016241 > 1 > ZINC02969795-302 $$$$ ZINC02979380 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.6575 -0.8252 2.1817 C 0 0 0 0 0 0 1.8973 -0.7297 0.8417 C 0 0 1 0 0 0 2.4935 -0.1949 0.1032 H 0 0 0 0 0 0 1.6723 -2.1253 0.2212 C 0 0 0 0 0 0 0.9396 -2.1876 -0.7909 O 0 0 0 0 0 0 0.6409 -0.0758 1.0509 O 0 0 0 0 0 0 0.5776 1.2997 1.1072 C 0 0 0 0 0 0 -0.7027 1.8623 1.2626 C 0 0 0 0 0 0 -0.8780 3.2574 1.3323 C 0 0 0 0 0 0 0.2295 4.1259 1.2490 C 0 0 0 0 0 0 1.5168 3.5657 1.0926 C 0 0 0 0 0 0 1.6916 2.1696 1.0238 C 0 0 0 0 0 0 -0.0161 5.5778 1.2981 C 0 0 0 0 0 0 0.6659 6.5676 0.6827 C 0 0 0 0 0 0 0.3255 7.9824 0.8586 C 0 0 0 0 0 0 -0.5612 8.4370 1.5775 O 0 0 0 0 0 0 1.1111 8.7769 0.1284 N 0 0 0 0 0 0 2.0259 8.1769 -0.6097 C 0 0 0 0 0 0 2.8166 8.7833 -1.3263 O 0 0 0 0 0 0 2.0084 6.4496 -0.4701 S 0 0 0 0 0 0 2.8235 0.1510 2.6308 H 0 0 0 0 0 0 2.0955 -1.4315 2.8922 H 0 0 0 0 0 0 3.6280 -1.3012 2.0408 H 0 0 0 0 0 0 -1.5574 1.2042 1.3206 H 0 0 0 0 0 0 -1.8764 3.6539 1.4418 H 0 0 0 0 0 0 2.3935 4.1912 1.0452 H 0 0 0 0 0 0 2.6939 1.7877 0.9113 H 0 0 0 0 0 0 -0.8240 5.8697 1.9558 H 0 0 0 0 0 0 1.0094 9.7756 0.1377 H 0 0 0 0 0 0 2.2617 -3.1055 0.7333 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 1 30 -1 M END > ZINC02979380 > 2_S_6_4_1_3 > -9.63024 > 0.00014246 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC02979380-303 $$$$ ZINC02986053 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.3932 1.2932 -0.2415 C 0 0 0 0 0 0 1.1801 1.9991 -0.3797 C 0 0 0 0 0 0 1.2288 3.3571 -0.7665 C 0 0 0 0 0 0 2.4601 3.9926 -1.0180 C 0 0 0 0 0 0 3.6696 3.2750 -0.8872 C 0 0 0 0 0 0 3.6296 1.9204 -0.4893 C 0 0 0 0 0 0 5.0802 1.0042 -0.2903 Cl 0 0 0 0 0 0 4.8683 3.8926 -1.1229 O 0 0 0 0 0 0 5.3003 3.7842 -2.4788 C 0 0 0 0 0 0 6.6331 4.4997 -2.7299 C 0 0 0 0 0 0 7.1923 5.0830 -1.7744 O 0 0 0 0 0 0 2.4529 5.6552 -1.4848 Cl 0 0 0 0 0 0 -0.0815 1.2997 -0.0737 C 0 0 0 0 0 0 -1.2369 1.8296 0.3782 C 0 0 0 0 0 0 -2.4515 1.0859 0.6094 C 0 0 0 0 0 0 -2.6909 -0.1070 0.4404 O 0 0 0 0 0 0 -3.3031 2.0024 1.0676 N 0 0 0 0 0 0 -2.7684 3.2215 1.1608 C 0 0 0 0 0 0 -3.3319 4.2318 1.5618 O 0 0 0 0 0 0 -1.5086 3.1309 0.7437 N 0 0 0 0 0 0 2.3901 0.2577 0.0659 H 0 0 0 0 0 0 0.3261 3.9311 -0.9035 H 0 0 0 0 0 0 5.4220 2.7359 -2.7533 H 0 0 0 0 0 0 4.5549 4.2141 -3.1486 H 0 0 0 0 0 0 -0.0803 0.2391 -0.2911 H 0 0 0 0 0 0 -4.2521 1.7968 1.3261 H 0 0 0 0 0 0 -0.8335 3.8789 0.7304 H 0 0 0 0 0 0 7.0739 4.4472 -3.8997 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC02986053 > 9.80312 > 0.000149347 > 1 > ZINC02986053-304 $$$$ ZINC03001388 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 0.4554 -8.9388 -0.8644 C 0 0 0 0 0 0 1.7174 -8.3202 -1.0679 O 0 0 0 0 0 0 1.8429 -6.9844 -0.7571 C 0 0 0 0 0 0 3.1156 -6.4080 -0.9169 C 0 0 0 0 0 0 3.3380 -5.0494 -0.6231 C 0 0 0 0 0 0 2.2894 -4.2238 -0.1478 C 0 0 0 0 0 0 1.0047 -4.8073 -0.0064 C 0 0 0 0 0 0 0.7832 -6.1668 -0.2996 C 0 0 0 0 0 0 2.5165 -2.8283 0.1194 N 0 0 0 0 0 0 1.7469 -2.0567 0.9315 C 0 0 0 0 0 0 1.0988 -2.5050 1.8733 O 0 0 0 0 0 0 1.7565 -0.5660 0.7022 C 0 0 0 0 0 0 1.8866 0.3131 1.8001 C 0 0 0 0 0 0 1.8770 1.7083 1.6033 C 0 0 0 0 0 0 1.7153 2.2362 0.3088 C 0 0 0 0 0 0 1.5551 1.3684 -0.7882 C 0 0 0 0 0 0 1.5668 -0.0273 -0.5932 C 0 0 0 0 0 0 1.7022 3.9431 0.0656 Cl 0 0 0 0 0 0 3.6765 -2.2285 -0.4394 N 0 0 2 0 0 0 5.0162 -2.0457 0.6035 S 0 0 0 0 0 0 4.7822 -0.8352 1.3947 O 0 0 0 0 0 0 5.2640 -3.3386 1.2483 O 0 0 0 0 0 0 6.3647 -1.7537 -0.3209 O 0 0 0 0 0 0 0.5253 -9.9939 -1.1285 H 0 0 0 0 0 0 0.1462 -8.8805 0.1801 H 0 0 0 0 0 0 -0.3138 -8.4916 -1.4954 H 0 0 0 0 0 0 3.9336 -7.0199 -1.2679 H 0 0 0 0 0 0 4.3352 -4.6649 -0.7644 H 0 0 0 0 0 0 0.1605 -4.2238 0.3302 H 0 0 0 0 0 0 -0.2138 -6.5568 -0.1653 H 0 0 0 0 0 0 2.0096 -0.0866 2.7976 H 0 0 0 0 0 0 1.9925 2.3738 2.4464 H 0 0 0 0 0 0 1.4121 1.7793 -1.7772 H 0 0 0 0 0 0 1.4125 -0.6803 -1.4412 H 0 0 0 0 0 0 3.4207 -1.2779 -0.7025 H 0 0 0 0 0 0 6.9474 -2.4791 -0.1686 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 36 1 0 0 0 M END > ZINC03001388 > -55.1852 > 7.2037e-05 > 1 > 19_R_20_9_35 > 19_R_20_9_35 > ZINC03001388-305 $$$$ ZINC03003042 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 3.3470 -3.5188 -0.8807 C 0 0 0 0 0 0 2.9228 -2.3973 -1.4813 C 0 0 0 0 0 0 1.4851 -2.1355 -1.8725 C 0 0 0 0 0 0 0.9718 -0.9677 -1.1641 N 0 0 0 0 0 0 -0.2570 -0.4255 -1.3567 C 0 0 0 0 0 0 -1.3820 -0.9947 -2.4552 S 0 0 0 0 0 0 -0.3777 0.6501 -0.5356 N 0 0 0 0 0 0 -1.4965 1.4936 -0.2977 C 0 0 0 0 0 0 -1.2570 2.8824 -0.2021 C 0 0 0 0 0 0 -2.3051 3.7623 0.1333 C 0 0 0 0 0 0 -3.5923 3.2548 0.3865 C 0 0 0 0 0 0 -3.8409 1.8715 0.3025 C 0 0 0 0 0 0 -2.7929 0.9888 -0.0329 C 0 0 0 0 0 0 -4.9021 4.3858 0.8664 S 0 0 0 0 0 0 -4.6125 5.5963 0.0814 O 0 0 0 0 0 0 -6.1363 3.6792 0.4897 O 0 0 0 0 0 0 2.6604 -4.3161 -0.6338 H 0 0 0 0 0 0 4.3879 -3.6565 -0.6269 H 0 0 0 0 0 0 3.6356 -1.6197 -1.7183 H 0 0 0 0 0 0 0.8668 -3.0057 -1.6448 H 0 0 0 0 0 0 1.4374 -1.9725 -2.9508 H 0 0 0 0 0 0 1.5638 -0.5806 -0.4484 H 0 0 0 0 0 0 0.4607 0.9590 -0.0759 H 0 0 0 0 0 0 -0.2731 3.2881 -0.3810 H 0 0 0 0 0 0 -2.1497 4.8284 0.2149 H 0 0 0 0 0 0 -4.8372 1.5105 0.5125 H 0 0 0 0 0 0 -2.9941 -0.0713 -0.0687 H 0 0 0 0 0 0 -4.6904 4.5302 2.3146 O 0 5 0 0 0 0 1 2 2 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03003042 > 10.3918 > 6.75571e-05 > 1 > ZINC03003042-306 $$$$ ZINC03015210 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -5.6789 -1.9818 -1.6045 C 0 0 0 0 0 0 -4.4247 -1.3540 -1.7269 C 0 0 0 0 0 0 -3.2420 -2.1081 -1.5763 C 0 0 0 0 0 0 -3.3095 -3.4931 -1.2983 C 0 0 0 0 0 0 -4.5717 -4.1126 -1.1916 C 0 0 0 0 0 0 -5.7603 -3.3637 -1.3305 C 0 0 0 0 0 0 -7.0964 -4.0301 -1.1695 C 0 0 0 0 0 0 -7.1192 -5.2507 -0.9026 O 0 0 0 0 0 0 -2.1029 -4.2923 -1.0780 N 0 3 0 0 0 0 -1.4465 -4.0494 -0.0703 O 0 0 0 0 0 0 -1.8589 -5.1944 -1.8708 O 0 5 0 0 0 0 -1.6758 -1.2352 -1.6900 S 0 0 0 0 0 0 -1.9249 0.0347 -2.3910 O 0 0 0 0 0 0 -0.6414 -2.1360 -2.2170 O 0 0 0 0 0 0 -1.2548 -0.7985 0.0461 C 0 0 0 0 0 0 -0.0045 0.0645 0.0798 C 0 0 0 0 0 0 -0.0839 1.4576 -0.1421 C 0 0 0 0 0 0 1.0835 2.2455 -0.1222 C 0 0 0 0 0 0 2.3339 1.6459 0.1188 C 0 0 0 0 0 0 2.4164 0.2573 0.3410 C 0 0 0 0 0 0 1.2504 -0.5310 0.3227 C 0 0 0 0 0 0 1.3386 -1.8599 0.5586 F 0 0 0 0 0 0 1.0048 3.5802 -0.3308 F 0 0 0 0 0 0 -6.5929 -1.4133 -1.7145 H 0 0 0 0 0 0 -4.3735 -0.2960 -1.9380 H 0 0 0 0 0 0 -4.6378 -5.1706 -0.9771 H 0 0 0 0 0 0 -1.1035 -1.7178 0.6076 H 0 0 0 0 0 0 -2.1061 -0.2751 0.4752 H 0 0 0 0 0 0 -1.0343 1.9285 -0.3472 H 0 0 0 0 0 0 3.2261 2.2533 0.1307 H 0 0 0 0 0 0 3.3720 -0.2094 0.5265 H 0 0 0 0 0 0 -8.1269 -3.3337 -1.2919 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 22 1 0 0 0 M CHG 3 9 1 11 -1 32 -1 M END > ZINC03015210 > -45.5638 > 8.60744e-05 > 1 > ZINC03015210-307 $$$$ ZINC03018303 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.4915 2.0832 1.7684 C 0 0 0 0 0 0 -2.2273 2.4596 2.5277 C 0 0 0 0 0 0 -1.9161 1.8327 3.5349 O 0 0 0 0 0 0 -1.4893 3.4391 1.9897 N 0 0 0 0 0 0 -0.2931 4.0048 2.5052 C 0 0 0 0 0 0 -0.2084 4.4003 3.8607 C 0 0 0 0 0 0 0.9504 5.0382 4.3574 C 0 0 0 0 0 0 2.0390 5.2704 3.4900 C 0 0 0 0 0 0 1.9701 4.8809 2.1399 C 0 0 0 0 0 0 0.8057 4.2616 1.6442 C 0 0 0 0 0 0 0.8217 3.7228 -0.0761 S 0 0 0 0 0 0 1.8676 4.4668 -0.7980 O 0 0 0 0 0 0 -0.5578 3.7174 -0.5990 O 0 0 0 0 0 0 1.3688 2.0217 0.0614 C 0 0 0 0 0 0 0.4223 0.9858 0.1958 C 0 0 0 0 0 0 0.8603 -0.3473 0.3310 C 0 0 0 0 0 0 2.2392 -0.6399 0.3318 C 0 0 0 0 0 0 3.1829 0.3992 0.2026 C 0 0 0 0 0 0 2.7486 1.7340 0.0697 C 0 0 0 0 0 0 2.7727 -2.2724 0.4863 Cl 0 0 0 0 0 0 1.0226 5.4810 5.7926 C 0 0 0 0 0 0 0.0162 5.3315 6.5189 O 0 0 0 0 0 0 -3.2581 1.8224 0.7363 H 0 0 0 0 0 0 -3.9751 1.2267 2.2388 H 0 0 0 0 0 0 -4.1947 2.9159 1.7720 H 0 0 0 0 0 0 -1.7393 3.7362 1.0532 H 0 0 0 0 0 0 -1.0343 4.2347 4.5395 H 0 0 0 0 0 0 2.9240 5.7567 3.8771 H 0 0 0 0 0 0 2.8093 5.0627 1.4857 H 0 0 0 0 0 0 -0.6323 1.2173 0.1977 H 0 0 0 0 0 0 0.1402 -1.1452 0.4387 H 0 0 0 0 0 0 4.2388 0.1718 0.2093 H 0 0 0 0 0 0 3.4641 2.5383 -0.0257 H 0 0 0 0 0 0 2.0868 5.9955 6.2026 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03018303 > 10.0817 > 5.65103e-05 > 1 > ZINC03018303-308 $$$$ ZINC03023613 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.3876 -0.1485 0.1482 C 0 0 0 0 0 0 2.4922 1.2436 0.3419 C 0 0 0 0 0 0 1.3567 2.0697 0.2033 C 0 0 0 0 0 0 0.0999 1.5068 -0.1361 C 0 0 0 0 0 0 0.0104 0.1101 -0.3461 C 0 0 0 0 0 0 1.1427 -0.7086 -0.1908 C 0 0 0 0 0 0 0.9733 -2.4775 -0.4322 S 0 0 0 0 0 0 2.0758 -3.0438 0.3597 O 0 0 0 0 0 0 -0.3754 -2.7487 0.0903 O 0 0 0 0 0 0 -1.1243 2.3596 -0.2980 C 0 0 0 0 0 0 -1.0688 3.4769 -0.8113 O 0 0 0 0 0 0 -2.2444 1.8145 0.2052 N 0 0 0 0 0 0 -3.5658 2.3308 0.2236 C 0 0 0 0 0 0 -4.0353 3.3385 -0.6542 C 0 0 0 0 0 0 -5.3716 3.7777 -0.5760 C 0 0 0 0 0 0 -6.2477 3.2113 0.3688 C 0 0 0 0 0 0 -5.7891 2.2013 1.2346 C 0 0 0 0 0 0 -4.4545 1.7619 1.1585 C 0 0 0 0 0 0 -4.0191 0.7896 1.9948 F 0 0 0 0 0 0 -7.8830 3.7528 0.4619 Cl 0 0 0 0 0 0 1.4932 3.3996 0.4278 F 0 0 0 0 0 0 3.2406 -0.8029 0.2562 H 0 0 0 0 0 0 3.4435 1.6797 0.6054 H 0 0 0 0 0 0 -0.9149 -0.3714 -0.6291 H 0 0 0 0 0 0 -2.1157 0.9347 0.6875 H 0 0 0 0 0 0 -3.3904 3.7812 -1.3987 H 0 0 0 0 0 0 -5.7246 4.5483 -1.2456 H 0 0 0 0 0 0 -6.4575 1.7597 1.9577 H 0 0 0 0 0 0 1.1111 -2.6212 -1.8883 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 M CHG 1 29 -1 M END > ZINC03023613 > 3.37754 > 7.52405e-05 > 1 > ZINC03023613-309 $$$$ ZINC03025207 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.9345 4.8336 3.0131 C 0 0 0 0 0 0 3.0025 4.3432 4.3324 C 0 0 0 0 0 0 1.8743 4.4001 5.1796 C 0 0 0 0 0 0 0.6766 4.9640 4.6894 C 0 0 0 0 0 0 0.6039 5.4567 3.3720 C 0 0 0 0 0 0 1.7312 5.3866 2.5272 C 0 0 0 0 0 0 1.6325 5.8676 1.0955 C 0 0 0 0 0 0 0.5949 5.1549 0.3488 N 0 0 2 0 0 0 1.0182 3.7545 -0.5392 S 0 0 0 0 0 0 2.2244 4.0874 -1.3120 O 0 0 0 0 0 0 -0.2043 3.3125 -1.2237 O 0 0 0 0 0 0 1.4505 2.5494 0.7205 C 0 0 0 0 0 0 0.5952 2.3405 1.8211 C 0 0 0 0 0 0 0.9522 1.4073 2.8169 C 0 0 0 0 0 0 2.1519 0.6773 2.6996 C 0 0 0 0 0 0 3.0061 0.8927 1.5997 C 0 0 0 0 0 0 2.6591 1.8337 0.6090 C 0 0 0 0 0 0 2.6412 -0.7077 4.0839 Br 0 0 0 0 0 0 1.9451 3.8646 6.5841 C 0 0 0 0 0 0 0.9121 3.8977 7.2899 O 0 0 0 0 0 0 3.8065 4.7654 2.3804 H 0 0 0 0 0 0 3.9174 3.9096 4.7115 H 0 0 0 0 0 0 -0.1855 5.0062 5.3402 H 0 0 0 0 0 0 -0.3252 5.8703 3.0100 H 0 0 0 0 0 0 2.5936 5.7763 0.5871 H 0 0 0 0 0 0 1.3899 6.9303 1.1118 H 0 0 0 0 0 0 0.0199 5.7691 -0.2210 H 0 0 0 0 0 0 -0.3147 2.9155 1.9091 H 0 0 0 0 0 0 0.3158 1.2586 3.6777 H 0 0 0 0 0 0 3.9270 0.3342 1.5237 H 0 0 0 0 0 0 3.3107 2.0096 -0.2338 H 0 0 0 0 0 0 3.0332 3.4041 6.9958 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03025207 > -21.0778 > 0.000146603 > 1 > 8_R_9_7_27 > 8_R_9_7_27 > ZINC03025207-310 $$$$ ZINC03025610 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.3293 6.9947 2.5601 C 0 0 0 0 0 0 -1.3042 6.0903 2.1656 C 0 0 0 0 0 0 -1.7383 4.8388 2.5035 C 0 0 0 0 0 0 -2.9743 4.9093 3.0767 O 0 0 0 0 0 0 -3.3176 6.2249 3.1050 C 0 0 0 0 0 0 -1.1455 3.4742 2.3491 C 0 0 1 0 0 0 -0.1342 3.5858 1.9572 H 0 0 0 0 0 0 -1.0169 2.7347 3.7012 C 0 0 0 0 0 0 -0.3910 1.3530 3.5428 C 0 0 0 0 0 0 -1.0895 0.4989 2.9507 O 0 0 0 0 0 0 -1.9368 2.7022 1.3827 N 0 0 1 0 0 0 -1.3356 2.5295 -0.2106 S 0 0 0 0 0 0 -0.8631 3.8514 -0.6549 O 0 0 0 0 0 0 -2.3553 1.8098 -0.9897 O 0 0 0 0 0 0 0.0874 1.4553 -0.0033 C 0 0 0 0 0 0 1.3814 2.0094 0.0649 C 0 0 0 0 0 0 2.4961 1.1607 0.2239 C 0 0 0 0 0 0 2.3137 -0.2345 0.3097 C 0 0 0 0 0 0 1.0181 -0.7843 0.2349 C 0 0 0 0 0 0 -0.0979 0.0615 0.0724 C 0 0 0 0 0 0 3.6825 -1.2713 0.4832 Cl 0 0 0 0 0 0 -2.3451 8.0684 2.4504 H 0 0 0 0 0 0 -0.3651 6.3148 1.6824 H 0 0 0 0 0 0 -4.2858 6.4335 3.5348 H 0 0 0 0 0 0 -0.4074 3.3178 4.3913 H 0 0 0 0 0 0 -1.9937 2.6158 4.1694 H 0 0 0 0 0 0 -2.0694 1.7594 1.7779 H 0 0 0 0 0 0 1.5078 3.0798 0.0090 H 0 0 0 0 0 0 3.4889 1.5781 0.2929 H 0 0 0 0 0 0 0.8762 -1.8503 0.3245 H 0 0 0 0 0 0 -1.0987 -0.3432 0.0481 H 0 0 0 0 0 0 0.7823 1.1977 3.9384 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 11 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03025610 > 6_R_11_3_8_7 > -34.5466 > 9.20269e-05 > 1 > 6_R_11_3_8_7 > 11_S_12_6_27 > 6_R_11_3_8_7 > 11_S_12_6_27 > ZINC03025610-311 $$$$ ZINC03030950 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.2244 2.2172 0.2595 C 0 0 0 0 0 0 -1.2354 3.5453 0.7332 C 0 0 0 0 0 0 -0.0236 4.2491 0.8840 C 0 0 0 0 0 0 1.2008 3.6285 0.5640 C 0 0 0 0 0 0 1.2153 2.3004 0.0903 C 0 0 0 0 0 0 0.0017 1.5993 -0.0571 C 0 0 0 0 0 0 0.0121 -0.0883 -0.6641 S 0 0 0 0 0 0 -1.2612 -0.3299 -1.3598 O 0 0 0 0 0 0 1.2961 -0.3271 -1.3413 O 0 0 0 0 0 0 0.0066 -1.0105 0.7942 N 0 0 2 0 0 0 -1.2352 -1.0622 1.5935 C 0 0 0 0 0 0 -1.2126 -2.1999 2.6315 C 0 0 0 0 0 0 0.0556 -2.1882 3.4646 C 0 0 0 0 0 0 1.1910 -1.6947 2.9480 C 0 0 0 0 0 0 1.2691 -1.1059 1.5551 C 0 0 0 0 0 0 -0.0354 -2.7772 4.9035 C 0 0 0 0 0 0 0.8215 -2.3630 5.7148 O 0 0 0 0 0 0 -0.0421 6.1546 1.5505 Br 0 0 0 0 0 0 -2.1444 1.6637 0.1384 H 0 0 0 0 0 0 -2.1706 4.0249 0.9816 H 0 0 0 0 0 0 2.1262 4.1722 0.6833 H 0 0 0 0 0 0 2.1464 1.8121 -0.1585 H 0 0 0 0 0 0 -1.3655 -0.1082 2.1045 H 0 0 0 0 0 0 -2.0924 -1.1906 0.9320 H 0 0 0 0 0 0 -2.0809 -2.1151 3.2867 H 0 0 0 0 0 0 -1.2852 -3.1724 2.1446 H 0 0 0 0 0 0 2.0904 -1.7023 3.5482 H 0 0 0 0 0 0 1.9831 -1.6883 0.9719 H 0 0 0 0 0 0 1.6937 -0.1081 1.6570 H 0 0 0 0 0 0 -0.9461 -3.6089 5.1058 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03030950 > -20.7366 > 8.23704e-05 > 1 > 10_R_7_15_11 > 10_R_7_15_11 > ZINC03030950-312 $$$$ ZINC03040954 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -1.1284 1.5531 0.8779 C 0 0 0 0 0 0 0.0538 1.0330 0.3135 C 0 0 0 0 0 0 1.0193 1.8961 -0.2495 C 0 0 0 0 0 0 0.7805 3.2870 -0.2434 C 0 0 0 0 0 0 -0.4068 3.8155 0.3082 C 0 0 0 0 0 0 -1.3560 2.9432 0.8803 C 0 0 0 0 0 0 -0.6138 5.1945 0.3260 N 0 0 0 0 0 0 -1.0764 5.7862 -0.7051 C 0 0 0 0 0 0 -1.1926 7.2394 -0.8344 C 0 0 0 0 0 0 -0.8769 8.2666 0.0732 C 0 0 0 0 0 0 -1.0887 9.6021 -0.3352 C 0 0 0 0 0 0 -1.6010 9.8904 -1.6244 C 0 0 0 0 0 0 -1.9117 8.8492 -2.5284 C 0 0 0 0 0 0 -1.6930 7.5304 -2.0949 C 0 0 0 0 0 0 -1.9202 6.3366 -2.7818 N 0 0 0 0 0 0 -1.6206 5.2620 -2.0368 C 0 0 0 0 0 0 -1.8374 4.0972 -2.3597 O 0 0 0 0 0 0 -0.6630 11.1186 0.9275 Br 0 0 0 0 0 0 2.2862 1.3448 -0.8454 C 0 0 0 0 0 0 3.1126 2.1410 -1.3468 O 0 0 0 0 0 0 -1.8558 0.8824 1.3077 H 0 0 0 0 0 0 0.2382 -0.0319 0.3064 H 0 0 0 0 0 0 1.5283 3.9398 -0.6701 H 0 0 0 0 0 0 -2.2602 3.3370 1.3174 H 0 0 0 0 0 0 -0.4812 8.0338 1.0515 H 0 0 0 0 0 0 -1.7527 10.9193 -1.9154 H 0 0 0 0 0 0 -2.3009 9.0642 -3.5129 H 0 0 0 0 0 0 -2.3042 6.2776 -3.7103 H 0 0 0 0 0 0 2.4754 0.1075 -0.8175 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03040954 > 28.7206 > 0.000110028 > 1 > ZINC03040954-313 $$$$ ZINC03050421 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.8227 -2.4492 -3.6462 C 0 0 0 0 0 0 -1.8148 -3.1603 -2.4302 C 0 0 0 0 0 0 -0.5993 -3.3947 -1.7592 C 0 0 0 0 0 0 0.6135 -2.9205 -2.2985 C 0 0 0 0 0 0 0.6041 -2.2226 -3.5244 C 0 0 0 0 0 0 -0.6117 -1.9827 -4.1948 C 0 0 0 0 0 0 1.7746 -3.1156 -1.6492 N 0 0 0 0 0 0 2.5555 -4.3091 -1.9667 C 0 0 0 0 0 0 2.2236 -5.5540 -1.1436 C 0 0 0 0 0 0 1.0507 -5.9855 -1.2045 O 0 0 0 0 0 0 2.2490 -2.2359 -0.2351 S 0 0 0 0 0 0 3.7024 -2.0228 -0.3348 O 0 0 0 0 0 0 1.6314 -2.8827 0.9315 O 0 0 0 0 0 0 1.4490 -0.6503 -0.4789 C 0 0 0 0 0 0 0.1601 -0.4291 0.0455 C 0 0 0 0 0 0 -0.4792 0.8084 -0.1721 C 0 0 0 0 0 0 0.1725 1.8171 -0.9106 C 0 0 0 0 0 0 1.4627 1.5920 -1.4328 C 0 0 0 0 0 0 2.1036 0.3545 -1.2182 C 0 0 0 0 0 0 -0.6107 3.3302 -1.1782 Cl 0 0 0 0 0 0 -2.7551 -2.2763 -4.1631 H 0 0 0 0 0 0 -2.7336 -3.5433 -2.0123 H 0 0 0 0 0 0 -0.5832 -3.9634 -0.8378 H 0 0 0 0 0 0 1.5326 -1.8676 -3.9459 H 0 0 0 0 0 0 -0.6124 -1.4478 -5.1324 H 0 0 0 0 0 0 2.4263 -4.5734 -3.0150 H 0 0 0 0 0 0 3.6154 -4.0920 -1.8386 H 0 0 0 0 0 0 -0.3284 -1.2192 0.5983 H 0 0 0 0 0 0 -1.4695 0.9799 0.2228 H 0 0 0 0 0 0 1.9584 2.3658 -1.9997 H 0 0 0 0 0 0 3.0889 0.1608 -1.6168 H 0 0 0 0 0 0 3.1635 -6.0915 -0.5205 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03050421 > -17.2796 > 0.000150017 > 1 > ZINC03050421-314 $$$$ ZINC03059158 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.3361 0.7729 3.7461 C 0 0 0 0 0 0 -2.7721 1.6231 2.7554 C 0 0 0 0 0 0 -2.8509 0.9432 1.5706 C 0 0 0 0 0 0 -3.4305 -0.2747 1.7652 O 0 0 0 0 0 0 -3.7177 -0.3637 3.0920 C 0 0 0 0 0 0 -2.4413 1.2619 0.1648 C 0 0 0 0 0 0 -1.1656 2.0094 0.0916 N 0 0 0 0 0 0 -0.0104 1.2937 0.2319 C 0 0 0 0 0 0 0.0544 0.0696 0.3764 O 0 0 0 0 0 0 1.2024 2.1095 0.1631 C 0 0 0 0 0 0 1.1814 3.4555 0.0055 C 0 0 0 0 0 0 2.4721 4.0530 -0.0404 C 0 0 0 0 0 0 3.4668 3.1100 0.0879 C 0 0 0 0 0 0 2.8220 1.4847 0.2681 S 0 0 0 0 0 0 -0.0357 4.1372 -0.0854 N 0 0 0 0 0 0 -1.1470 3.4480 -0.0259 C 0 0 0 0 0 0 -2.7997 4.2252 -0.0565 S 0 0 0 0 0 0 -2.3681 5.9857 -0.2149 C 0 0 0 0 0 0 -3.5039 6.9878 -0.3668 C 0 0 0 0 0 0 -4.6028 6.5651 -0.7864 O 0 0 0 0 0 0 -3.4504 0.9708 4.8015 H 0 0 0 0 0 0 -2.3639 2.6150 2.8880 H 0 0 0 0 0 0 -4.1865 -1.2868 3.3993 H 0 0 0 0 0 0 -3.2677 1.7218 -0.3723 H 0 0 0 0 0 0 -2.3221 0.3217 -0.3767 H 0 0 0 0 0 0 2.6176 5.1174 -0.1599 H 0 0 0 0 0 0 4.5346 3.2674 0.0902 H 0 0 0 0 0 0 -1.7804 6.2764 0.6551 H 0 0 0 0 0 0 -1.7254 6.1093 -1.0852 H 0 0 0 0 0 0 -3.2437 8.1745 -0.0741 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 16 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03059158 > -9.61332 > 0.00013448 > 1 > ZINC03059158-315 $$$$ ZINC03061493 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 6.3326 6.2025 -5.3291 C 0 0 0 0 0 0 5.6053 6.9644 -4.4907 C 0 0 0 0 0 0 5.5542 8.4333 -4.6121 C 0 0 0 0 0 0 5.6064 9.2511 -3.4601 C 0 0 0 0 0 0 5.5648 10.6547 -3.5733 C 0 0 0 0 0 0 5.4746 11.2563 -4.8427 C 0 0 0 0 0 0 5.4305 10.4523 -5.9973 C 0 0 0 0 0 0 5.4737 9.0488 -5.8811 C 0 0 0 0 0 0 4.7994 6.4342 -3.4806 N 0 0 0 0 0 0 4.6670 5.0866 -3.2976 N 0 0 0 0 0 0 3.9953 4.7453 -2.2402 C 0 0 0 0 0 0 3.5672 5.6386 -1.2666 N 0 0 0 0 0 0 2.8845 5.1786 -0.2183 C 0 0 0 0 0 0 2.4904 5.9212 0.6794 O 0 0 0 0 0 0 2.6595 3.6730 -0.2152 C 0 0 2 0 0 0 3.1839 3.2641 0.6490 H 0 0 0 0 0 0 3.4733 3.0972 -1.7253 S 0 0 0 0 0 0 1.1543 3.3336 -0.1664 C 0 0 0 0 0 0 0.8984 1.8647 0.1437 C 0 0 0 0 0 0 1.7241 1.2660 0.8662 O 0 0 0 0 0 0 6.9331 6.6426 -6.1101 H 0 0 0 0 0 0 6.3438 5.1253 -5.2480 H 0 0 0 0 0 0 5.6938 8.8002 -2.4823 H 0 0 0 0 0 0 5.6062 11.2684 -2.6852 H 0 0 0 0 0 0 5.4416 12.3326 -4.9305 H 0 0 0 0 0 0 5.3611 10.9099 -6.9733 H 0 0 0 0 0 0 5.4302 8.4398 -6.7723 H 0 0 0 0 0 0 4.1293 7.0305 -3.0098 H 0 0 0 0 0 0 3.8195 6.6065 -1.2921 H 0 0 0 0 0 0 0.6693 3.5895 -1.1080 H 0 0 0 0 0 0 0.6566 3.9084 0.6142 H 0 0 0 0 0 0 -0.1453 1.3720 -0.3325 O 0 5 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03061493 > 15_R_17_13_18_16 > -39.5827 > 0.000115751 > 1 > 15_R_17_13_18_16 > 15_R_17_13_18_16 > ZINC03061493-316 $$$$ ZINC03066981 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.0854 8.7359 -0.1534 C 0 0 0 0 0 0 0.0203 10.1409 -0.1927 C 0 0 0 0 0 0 -1.2248 10.7944 -0.2321 C 0 0 0 0 0 0 -2.4273 10.0396 -0.2325 C 0 0 0 0 0 0 -2.3448 8.6310 -0.1928 C 0 0 0 0 0 0 -1.1024 7.9684 -0.1531 C 0 0 0 0 0 0 -1.1151 6.6181 -0.1167 N 0 0 0 0 0 0 -0.0406 5.7288 -0.0735 C 0 0 0 0 0 0 -0.0804 4.3729 -0.0379 C 0 0 0 0 0 0 1.1781 3.6057 0.0054 C 0 0 0 0 0 0 2.3039 4.1042 0.0124 O 0 0 0 0 0 0 1.0696 2.2667 0.0393 N 0 0 0 0 0 0 -0.0687 1.5343 0.0384 C 0 0 0 0 0 0 -0.0580 -0.1211 0.0829 S 0 0 0 0 0 0 -1.2137 2.2553 -0.0016 N 0 0 0 0 0 0 -1.3349 3.5933 -0.0396 C 0 0 0 0 0 0 -2.4666 4.0770 -0.0729 O 0 0 0 0 0 0 -3.7839 10.6972 -0.2739 C 0 0 0 0 0 0 -3.8311 11.9508 -0.3089 O 0 0 0 0 0 0 -1.2484 12.1581 -0.2696 O 0 0 0 0 0 0 1.0602 8.2797 -0.1241 H 0 0 0 0 0 0 0.9275 10.7253 -0.1929 H 0 0 0 0 0 0 -3.2669 8.0673 -0.1935 H 0 0 0 0 0 0 -2.0504 6.2187 -0.1225 H 0 0 0 0 0 0 0.9219 6.2164 -0.0691 H 0 0 0 0 0 0 1.9387 1.7561 0.0687 H 0 0 0 0 0 0 -2.0800 1.7385 -0.0034 H 0 0 0 0 0 0 -2.1972 12.3748 -0.2920 H 0 0 0 0 0 0 -4.8090 9.9805 -0.2723 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 20 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC03066981 > -13.2081 > 0.000149352 > 1 > ZINC03066981-317 $$$$ ZINC03066986 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.0323 8.7486 -0.1945 C 0 0 0 0 0 0 -0.0545 10.1505 -0.2429 C 0 0 0 0 0 0 -1.3012 10.8060 -0.2953 C 0 0 0 0 0 0 -2.5001 10.0342 -0.3051 C 0 0 0 0 0 0 -2.3896 8.6240 -0.2486 C 0 0 0 0 0 0 -1.1448 7.9708 -0.1946 C 0 0 0 0 0 0 -1.1448 6.6211 -0.1463 N 0 0 0 0 0 0 -0.0621 5.7423 -0.0901 C 0 0 0 0 0 0 -0.0890 4.3865 -0.0407 C 0 0 0 0 0 0 1.1767 3.6323 0.0154 C 0 0 0 0 0 0 2.2974 4.1426 0.0213 O 0 0 0 0 0 0 1.0814 2.2927 0.0633 N 0 0 0 0 0 0 -0.0497 1.5491 0.0659 C 0 0 0 0 0 0 -0.0225 -0.1054 0.1284 S 0 0 0 0 0 0 -1.2016 2.2583 0.0136 N 0 0 0 0 0 0 -1.3357 3.5946 -0.0394 C 0 0 0 0 0 0 -2.4717 4.0670 -0.0832 O 0 0 0 0 0 0 -3.8905 10.6224 -0.3712 C 0 0 0 0 0 0 -4.0661 11.8232 -0.6638 O 0 0 0 0 0 0 -1.2373 12.5379 -0.3175 Cl 0 0 0 0 0 0 1.0121 8.3036 -0.1543 H 0 0 0 0 0 0 0.8485 10.7409 -0.2351 H 0 0 0 0 0 0 -3.2992 8.0402 -0.2529 H 0 0 0 0 0 0 -2.0768 6.2127 -0.1497 H 0 0 0 0 0 0 0.8958 6.2387 -0.0874 H 0 0 0 0 0 0 1.9551 1.7907 0.1015 H 0 0 0 0 0 0 -2.0628 1.7330 0.0140 H 0 0 0 0 0 0 -4.8595 9.8595 -0.1502 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 16 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03066986 > -4.6907 > 0.000185099 > 1 > ZINC03066986-318 $$$$ ZINC03070733 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.0923 1.0920 0.8747 C 0 0 0 0 0 0 -1.1905 1.6764 0.7206 C 0 0 0 0 0 0 -1.3279 3.0494 0.4111 C 0 0 0 0 0 0 -0.1505 3.8024 0.2644 C 0 0 0 0 0 0 1.1087 3.2346 0.4146 C 0 0 0 0 0 0 1.2630 1.8709 0.7221 C 0 0 0 0 0 0 2.0932 4.2830 0.1996 C 0 0 0 0 0 0 3.3769 4.1291 0.2567 N 0 0 0 0 0 0 4.2297 5.1975 0.0736 N 0 0 0 0 0 0 4.5704 5.9903 1.1118 C 0 0 0 0 0 0 4.1253 5.8580 2.2581 O 0 0 0 0 0 0 5.5671 7.0787 0.7513 C 0 0 2 0 0 0 5.0503 8.0350 0.8392 H 0 0 0 0 0 0 5.9558 6.7789 -0.9897 S 0 0 0 0 0 0 4.8575 5.4269 -1.1158 C 0 0 0 0 0 0 4.6778 4.5719 -2.5465 S 0 0 0 0 0 0 6.8097 7.0250 1.6690 C 0 0 0 0 0 0 7.6807 8.2673 1.5468 C 0 0 0 0 0 0 7.1187 9.3501 1.2773 O 0 0 0 0 0 0 1.2839 5.5050 -0.0986 C 0 0 0 0 0 0 1.7135 6.6241 -0.3683 O 0 0 0 0 0 0 -0.0098 5.1618 -0.0391 N 0 0 0 0 0 0 0.1783 0.0409 1.1115 H 0 0 0 0 0 0 -2.0737 1.0655 0.8412 H 0 0 0 0 0 0 -2.3030 3.4991 0.2925 H 0 0 0 0 0 0 2.2470 1.4388 0.8371 H 0 0 0 0 0 0 6.5137 6.9579 2.7157 H 0 0 0 0 0 0 7.4137 6.1442 1.4529 H 0 0 0 0 0 0 -0.7771 5.7945 -0.2013 H 0 0 0 0 0 0 8.9012 8.1094 1.7560 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC03070733 > 12_R_14_10_17_13 > 15.3219 > 0.00012957 > 1 > 12_R_14_10_17_13 > 12_R_14_10_17_13 > ZINC03070733-319 $$$$ ZINC03080266 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.5303 5.3869 -1.2289 C 0 0 0 0 0 0 0.3791 6.1378 -0.0435 C 0 0 0 0 0 0 0.6635 5.5428 1.2048 C 0 0 0 0 0 0 1.0967 4.2082 1.2810 C 0 0 0 0 0 0 1.2763 3.4774 0.0946 C 0 0 0 0 0 0 0.9866 4.0534 -1.1588 C 0 0 0 0 0 0 1.9122 1.8109 0.2059 S 0 0 0 0 0 0 2.8438 1.8957 1.3420 O 0 0 0 0 0 0 2.5459 1.5953 -1.1039 O 0 0 0 0 0 0 0.5592 6.5106 2.7060 S 0 0 0 0 0 0 0.0038 7.8333 2.3698 O 0 0 0 0 0 0 -0.0720 5.6938 3.7544 O 0 0 0 0 0 0 2.2815 6.7391 3.1475 C 0 0 0 0 0 0 2.9564 5.7353 3.8716 C 0 0 0 0 0 0 4.3181 5.9038 4.1959 C 0 0 0 0 0 0 4.9979 7.0724 3.7979 C 0 0 0 0 0 0 4.3213 8.0714 3.0694 C 0 0 0 0 0 0 2.9608 7.9048 2.7386 C 0 0 0 0 0 0 6.9434 7.3234 4.2756 Br 0 0 0 0 0 0 0.3121 5.8306 -2.1889 H 0 0 0 0 0 0 0.0481 7.1651 -0.0854 H 0 0 0 0 0 0 1.3235 3.7392 2.2272 H 0 0 0 0 0 0 1.1328 3.4568 -2.0485 H 0 0 0 0 0 0 2.4289 4.8387 4.1673 H 0 0 0 0 0 0 4.8417 5.1343 4.7444 H 0 0 0 0 0 0 4.8494 8.9625 2.7644 H 0 0 0 0 0 0 2.4335 8.6635 2.1785 H 0 0 0 0 0 0 0.7017 1.0157 0.4532 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 28 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC03080266 > 7.45436 > 8.53261e-05 > 1 > ZINC03080266-320 $$$$ ZINC03093637 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 5.7031 -1.3307 -0.9989 C 0 0 0 0 0 0 5.1481 -0.0471 -1.1709 C 0 0 0 0 0 0 5.2264 0.9030 -0.1307 C 0 0 0 0 0 0 5.9050 0.5745 1.0619 C 0 0 0 0 0 0 6.4584 -0.7105 1.2291 C 0 0 0 0 0 0 6.3542 -1.6774 0.2053 C 0 0 0 0 0 0 6.9295 -3.0557 0.3940 C 0 0 0 0 0 0 6.8140 -3.8861 -0.5353 O 0 0 0 0 0 0 4.6433 2.1571 -0.2822 N 0 0 0 0 0 0 3.4332 2.3570 0.0724 C 0 0 0 0 0 0 2.4171 1.4543 0.6682 C 0 0 0 0 0 0 2.4416 0.0915 1.0392 C 0 0 0 0 0 0 1.2745 -0.4797 1.5939 C 0 0 0 0 0 0 0.1056 0.2968 1.7740 C 0 0 0 0 0 0 0.0832 1.6578 1.4027 C 0 0 0 0 0 0 1.2573 2.2001 0.8537 C 0 0 0 0 0 0 1.4684 3.5080 0.4181 N 0 0 0 0 0 0 2.7092 3.6853 -0.0519 C 0 0 0 0 0 0 3.1635 4.7378 -0.4989 O 0 0 0 0 0 0 1.2631 -2.1389 2.0597 Cl 0 0 0 0 0 0 5.6349 -2.0676 -1.7865 H 0 0 0 0 0 0 4.6529 0.1961 -2.0986 H 0 0 0 0 0 0 5.9942 1.2976 1.8582 H 0 0 0 0 0 0 6.9678 -0.9730 2.1454 H 0 0 0 0 0 0 3.3223 -0.5210 0.9112 H 0 0 0 0 0 0 -0.7747 -0.1617 2.2001 H 0 0 0 0 0 0 -0.8074 2.2536 1.5388 H 0 0 0 0 0 0 0.7723 4.2338 0.4520 H 0 0 0 0 0 0 7.4960 -3.3260 1.4767 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 9 10 2 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 M CHG 1 29 -1 M END > ZINC03093637 > 30.7322 > 0.000211177 > 1 > ZINC03093637-321 $$$$ ZINC03120793 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.8047 3.0990 0.0636 C 0 0 0 0 0 0 2.6702 3.8246 0.0114 C 0 0 0 0 0 0 1.2971 3.2457 -0.0281 C 0 0 0 0 0 0 1.0692 1.8529 0.0169 C 0 0 0 0 0 0 -0.2482 1.3686 -0.0243 C 0 0 0 0 0 0 -1.3048 2.2874 -0.1098 C 0 0 0 0 0 0 -0.9951 3.6551 -0.1499 C 0 0 0 0 0 0 0.2649 4.1245 -0.1106 N 0 0 0 0 0 0 2.6816 5.2199 -0.0110 N 0 0 0 0 0 0 3.8256 5.9691 -0.0492 N 0 0 0 0 0 0 3.6358 7.2501 0.0461 C 0 0 0 0 0 0 2.4023 7.8444 0.2823 N 0 0 0 0 0 0 2.3240 9.1739 0.3443 C 0 0 0 0 0 0 1.2649 9.7561 0.5739 O 0 0 0 0 0 0 3.6411 9.9006 0.1070 C 0 0 2 0 0 0 3.5541 10.4289 -0.8430 H 0 0 0 0 0 0 4.8571 8.5726 -0.0677 S 0 0 0 0 0 0 3.9667 10.8750 1.2597 C 0 0 0 0 0 0 5.1005 11.8304 0.9105 C 0 0 0 0 0 0 5.2306 12.1734 -0.2845 O 0 0 0 0 0 0 4.7697 3.5827 0.0911 H 0 0 0 0 0 0 3.8069 2.0226 0.0800 H 0 0 0 0 0 0 1.8837 1.1506 0.0842 H 0 0 0 0 0 0 -0.4443 0.3070 0.0097 H 0 0 0 0 0 0 -2.3317 1.9558 -0.1436 H 0 0 0 0 0 0 -1.7806 4.3934 -0.2154 H 0 0 0 0 0 0 1.7783 5.6728 -0.1215 H 0 0 0 0 0 0 1.5853 7.3010 0.4839 H 0 0 0 0 0 0 3.1009 11.4925 1.4971 H 0 0 0 0 0 0 4.2253 10.3287 2.1663 H 0 0 0 0 0 0 5.8068 12.2245 1.8618 O 0 5 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03120793 > 15_R_17_13_18_16 > -78.6298 > 8.30996e-05 > 1 > 15_R_17_13_18_16 > 15_R_17_13_18_16 > ZINC03120793-322 $$$$ ZINC03133829 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 6.1847 3.4770 -0.7217 C 0 0 0 0 0 0 7.3426 4.2596 -0.9049 C 0 0 0 0 0 0 7.6393 4.7998 -2.1698 C 0 0 0 0 0 0 6.7778 4.5550 -3.2543 C 0 0 0 0 0 0 5.6201 3.7726 -3.0727 C 0 0 0 0 0 0 5.3057 3.2279 -1.8052 C 0 0 0 0 0 0 4.0686 2.3980 -1.6606 C 0 0 0 0 0 0 3.3813 2.0786 -2.6323 O 0 0 0 0 0 0 3.6900 1.9395 -0.2406 C 0 0 0 0 0 0 2.3622 1.3128 -0.1725 N 0 0 0 0 0 0 2.3098 -0.0789 0.0363 C 0 0 0 0 0 0 1.1531 -0.7540 0.1676 C 0 0 0 0 0 0 -0.0656 0.0227 0.0598 C 0 0 0 0 0 0 -0.0328 1.3581 -0.1308 C 0 0 0 0 0 0 1.2350 2.0823 -0.2321 C 0 0 0 0 0 0 1.2885 3.3113 -0.3417 O 0 0 0 0 0 0 1.1267 -2.2948 0.4330 C 0 0 0 0 0 0 2.1147 -2.7600 1.0428 O 0 0 0 0 0 0 9.0570 5.7576 -2.3898 Cl 0 0 0 0 0 0 5.9937 3.0736 0.2615 H 0 0 0 0 0 0 8.0069 4.4450 -0.0737 H 0 0 0 0 0 0 7.0046 4.9665 -4.2267 H 0 0 0 0 0 0 4.9670 3.5915 -3.9157 H 0 0 0 0 0 0 3.7064 2.7989 0.4306 H 0 0 0 0 0 0 4.4575 1.2540 0.1175 H 0 0 0 0 0 0 3.2621 -0.5846 0.1066 H 0 0 0 0 0 0 -1.0098 -0.4996 0.1243 H 0 0 0 0 0 0 -0.9559 1.9086 -0.2141 H 0 0 0 0 0 0 0.1172 -2.9039 0.0187 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03133829 > 12.7657 > 0.000107775 > 1 > ZINC03133829-323 $$$$ ZINC03150092 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.1240 0.0704 -0.1364 C 0 0 0 0 0 0 1.1450 -0.4112 -0.4894 C 0 0 0 0 0 0 2.3034 0.3816 -0.3343 C 0 0 0 0 0 0 2.1831 1.7266 0.1541 C 0 0 0 0 0 0 0.8918 2.1871 0.5534 C 0 0 0 0 0 0 -0.2426 1.3615 0.3966 C 0 0 0 0 0 0 0.6811 3.5146 1.1617 N 0 3 0 0 0 0 -0.1988 4.2251 0.6823 O 0 0 0 0 0 0 1.3142 3.7964 2.1758 O 0 5 0 0 0 0 3.3275 2.7219 0.1522 C 0 0 0 0 0 0 3.1286 3.8715 -0.2496 O 0 0 0 0 0 0 4.5018 2.3191 0.6521 N 0 0 0 0 0 0 5.7024 3.0513 0.8125 C 0 0 0 0 0 0 6.9148 2.3396 0.7087 C 0 0 0 0 0 0 8.1453 3.0018 0.8835 C 0 0 0 0 0 0 8.1683 4.3791 1.1740 C 0 0 0 0 0 0 6.9606 5.0930 1.2933 C 0 0 0 0 0 0 5.7289 4.4322 1.1184 C 0 0 0 0 0 0 10.0372 5.3866 1.4414 I 0 0 0 0 0 0 3.6059 -0.2759 -0.6983 C 0 0 0 0 0 0 4.5624 -0.1906 0.1039 O 0 0 0 0 0 0 -0.9943 -0.5564 -0.2610 H 0 0 0 0 0 0 1.2525 -1.4131 -0.8835 H 0 0 0 0 0 0 -1.2129 1.7321 0.6922 H 0 0 0 0 0 0 4.5890 1.2857 0.6479 H 0 0 0 0 0 0 6.8963 1.2803 0.4839 H 0 0 0 0 0 0 9.0686 2.4499 0.7934 H 0 0 0 0 0 0 6.9766 6.1479 1.5208 H 0 0 0 0 0 0 4.8103 4.9910 1.2234 H 0 0 0 0 0 0 3.6629 -0.9412 -1.7514 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 M CHG 3 7 1 9 -1 30 -1 M END > ZINC03150092 > -28.7026 > 9.83195e-05 > 1 > ZINC03150092-324 $$$$ ZINC03151670 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 6.1786 3.2895 -0.5496 C 0 0 0 0 0 0 5.3060 3.9110 0.3586 C 0 0 0 0 0 0 4.0279 3.3698 0.5860 C 0 0 0 0 0 0 3.6013 2.2029 -0.0973 C 0 0 0 0 0 0 4.4917 1.5570 -1.0107 C 0 0 0 0 0 0 5.7708 2.1231 -1.2227 C 0 0 0 0 0 0 4.1321 0.2917 -1.7696 C 0 0 0 0 0 0 3.0208 -0.2552 -1.5679 O 0 0 0 0 0 0 2.3163 1.6377 0.1270 N 0 0 0 0 0 0 1.1946 2.1723 0.6263 C 0 0 0 0 0 0 1.0505 3.3292 1.0377 O 0 0 0 0 0 0 -0.0256 1.2258 0.6026 C 0 0 0 0 0 0 0.0707 0.0141 0.8043 O 0 0 0 0 0 0 -1.1827 1.8515 0.3570 N 0 0 0 0 0 0 -2.3800 1.1258 0.1486 N 0 0 0 0 0 0 -2.6826 0.7747 -1.1116 C 0 0 0 0 0 0 -2.0949 1.1591 -2.1225 O 0 0 0 0 0 0 -3.9008 -0.1228 -1.1944 C 0 0 0 0 0 0 -4.5513 -0.1999 0.4826 S 0 0 0 0 0 0 -3.2481 0.7723 1.1334 C 0 0 0 0 0 0 -3.1973 1.2147 2.7407 S 0 0 0 0 0 0 7.1616 3.6973 -0.7303 H 0 0 0 0 0 0 5.6151 4.8012 0.8847 H 0 0 0 0 0 0 3.3878 3.8637 1.2998 H 0 0 0 0 0 0 6.4467 1.6426 -1.9161 H 0 0 0 0 0 0 2.2270 0.7089 -0.3085 H 0 0 0 0 0 0 -1.2535 2.8361 0.1589 H 0 0 0 0 0 0 -3.6090 -1.1146 -1.5394 H 0 0 0 0 0 0 -4.6386 0.2923 -1.8803 H 0 0 0 0 0 0 4.9589 -0.1789 -2.5822 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M CHG 1 30 -1 M END > ZINC03151670 > -14.2299 > 6.85888e-05 > 1 > ZINC03151670-325 $$$$ ZINC03156403 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.5455 8.0184 0.0809 C 0 0 0 0 0 0 0.6114 8.5694 -0.8160 C 0 0 0 0 0 0 -0.2376 7.7197 -1.5506 C 0 0 0 0 0 0 -0.1599 6.3219 -1.3918 C 0 0 0 0 0 0 0.7708 5.7623 -0.4861 C 0 0 0 0 0 0 1.6285 6.6219 0.2423 C 0 0 0 0 0 0 0.8520 4.3500 -0.3801 N 0 0 0 0 0 0 1.1547 3.6043 0.6921 C 0 0 0 0 0 0 1.3473 4.1078 1.8054 O 0 0 0 0 0 0 1.1132 2.0907 0.5566 C 0 0 0 0 0 0 1.6030 1.3490 -0.5733 C 0 0 0 0 0 0 1.6280 -0.0140 -0.5604 N 0 0 0 0 0 0 1.1663 -0.6340 0.5411 C 0 0 0 0 0 0 0.6704 0.0866 1.6433 C 0 0 0 0 0 0 0.6444 1.4343 1.6590 N 0 0 0 0 0 0 2.0935 2.0002 -1.8422 C 0 0 0 0 0 0 3.2307 1.7187 -2.2770 O 0 0 0 0 0 0 -1.2435 5.3238 -2.2958 Cl 0 0 0 0 0 0 2.2066 8.6621 0.6423 H 0 0 0 0 0 0 0.5487 9.6397 -0.9443 H 0 0 0 0 0 0 -0.9548 8.1355 -2.2418 H 0 0 0 0 0 0 2.3645 6.2152 0.9206 H 0 0 0 0 0 0 0.7721 3.8196 -1.2644 H 0 0 0 0 0 0 1.1879 -1.7134 0.5424 H 0 0 0 0 0 0 0.2996 -0.4223 2.5203 H 0 0 0 0 0 0 1.3326 2.8113 -2.4202 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC03156403 > 45.6673 > 0.000172467 > 1 > ZINC03156403-326 $$$$ ZINC03158387 3D Structure written by MMmdl. 24 24 0 0 1 0 999 V2000 -1.3108 3.3147 0.1321 C 0 0 0 0 0 0 -2.5542 3.9769 0.1817 C 0 0 0 0 0 0 -3.7504 3.2486 0.0498 C 0 0 0 0 0 0 -3.7048 1.8550 -0.1323 C 0 0 0 0 0 0 -2.4634 1.1905 -0.1822 C 0 0 0 0 0 0 -1.2519 1.9102 -0.0508 C 0 0 0 0 0 0 0.0436 1.1649 -0.1101 C 0 0 0 0 0 0 0.0937 -0.0552 -0.2732 O 0 0 0 0 0 0 1.3308 1.9853 0.0407 C 0 0 0 0 0 0 2.4823 1.1601 -0.0248 O 0 0 0 0 0 0 3.6777 1.7447 0.0826 C 0 0 0 0 0 0 3.8705 2.9531 0.2309 O 0 0 0 0 0 0 4.7647 0.7678 0.0030 C 0 0 0 0 0 0 5.6980 -0.0157 -0.0420 C 0 0 0 0 0 0 6.8362 -0.8948 -0.0640 C 0 0 0 0 0 0 7.2357 -1.3697 1.0207 O 0 0 0 0 0 0 -5.5282 4.2030 0.1216 Br 0 0 0 0 0 0 -0.4154 3.9097 0.2373 H 0 0 0 0 0 0 -2.5943 5.0473 0.3213 H 0 0 0 0 0 0 -4.6235 1.2961 -0.2335 H 0 0 0 0 0 0 -2.4445 0.1179 -0.3228 H 0 0 0 0 0 0 1.3706 2.7330 -0.7525 H 0 0 0 0 0 0 1.3103 2.5079 0.9979 H 0 0 0 0 0 0 7.3711 -1.1401 -1.1664 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 3 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 M CHG 1 24 -1 M END > ZINC03158387 > -3.88439 > 9.9218e-05 > 1 > ZINC03158387-327 $$$$ ZINC03167908 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 -2.6335 1.5756 3.0465 C 0 0 0 0 0 0 -1.9196 1.1620 1.9041 C 0 0 0 0 0 0 -0.8684 1.9589 1.4132 C 0 0 0 0 0 0 -0.5231 3.1652 2.0517 C 0 0 0 0 0 0 -1.2389 3.5764 3.1937 C 0 0 0 0 0 0 -2.2987 2.7859 3.6935 C 0 0 0 0 0 0 -3.0822 3.2351 4.9241 C 0 0 1 0 0 0 -3.9181 2.5564 5.1021 H 0 0 0 0 0 0 -2.2253 3.3482 6.2069 C 0 0 1 0 0 0 -1.5676 4.2139 6.1627 H 0 0 0 0 0 0 -3.0971 3.4394 7.4602 C 0 0 0 0 0 0 -4.1494 2.7626 7.4888 O 0 0 0 0 0 0 -1.0565 1.7384 6.3907 Br 0 0 0 0 0 0 -3.8639 5.0099 4.4356 Br 0 0 0 0 0 0 -0.0057 1.4483 -0.0706 S 0 0 0 0 0 0 0.5256 0.0905 0.1046 O 0 0 0 0 0 0 0.8512 2.5476 -0.5347 O 0 0 0 0 0 0 -1.2631 1.3294 -1.2079 N 0 0 0 0 0 0 -3.4377 0.9619 3.4274 H 0 0 0 0 0 0 -2.1693 0.2408 1.3985 H 0 0 0 0 0 0 0.2829 3.7702 1.6633 H 0 0 0 0 0 0 -0.9800 4.5029 3.6869 H 0 0 0 0 0 0 -0.8935 0.8726 -2.0374 H 0 0 0 0 0 0 -1.5881 2.2686 -1.4247 H 0 0 0 0 0 0 -2.6763 4.1666 8.3846 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 14 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 13 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 23 1 0 0 0 18 24 1 0 0 0 M CHG 1 25 -1 M END > ZINC03167908 > 7_S_14_9_6_8 > 9_R_13_7_11_10 > -19.6078 > 9.18525e-05 > 1 > 7_S_14_9_6_8 > 9_R_13_7_11_10 > 7_S_14_9_6_8 > 9_R_13_7_11_10 > ZINC03167908-328 $$$$ ZINC03171616 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.1002 3.3555 4.0207 C 0 0 0 0 0 0 -2.0357 2.9743 2.6554 O 0 0 0 0 0 0 -2.6608 1.8014 2.2813 C 0 0 0 0 0 0 -3.5555 1.0806 3.1111 C 0 0 0 0 0 0 -4.1378 -0.1196 2.6584 C 0 0 0 0 0 0 -3.8396 -0.6077 1.3731 C 0 0 0 0 0 0 -2.9610 0.1057 0.5385 C 0 0 0 0 0 0 -2.3691 1.3028 0.9934 C 0 0 0 0 0 0 -1.4963 1.9866 0.2384 N 0 0 0 0 0 0 -0.2150 1.3346 -0.7056 S 0 0 0 0 0 0 0.7478 2.4369 -0.8511 O 0 0 0 0 0 0 -0.8661 0.7526 -1.8891 O 0 0 0 0 0 0 0.4607 0.0387 0.3508 C 0 0 0 0 0 0 0.2462 -1.3029 -0.0233 C 0 0 0 0 0 0 0.7063 -2.3574 0.7951 C 0 0 0 0 0 0 1.4023 -2.0529 1.9843 C 0 0 0 0 0 0 1.6169 -0.7143 2.3637 C 0 0 0 0 0 0 1.1390 0.3388 1.5590 C 0 0 0 0 0 0 1.3759 1.9582 2.1230 Cl 0 0 0 0 0 0 0.4435 -3.7858 0.4133 C 0 0 0 0 0 0 -0.2128 -4.0125 -0.6257 O 0 0 0 0 0 0 -3.1166 3.6244 4.3107 H 0 0 0 0 0 0 -1.7338 2.5626 4.6745 H 0 0 0 0 0 0 -1.4697 4.2302 4.1790 H 0 0 0 0 0 0 -3.8068 1.4242 4.1019 H 0 0 0 0 0 0 -4.8094 -0.6723 3.2991 H 0 0 0 0 0 0 -4.2734 -1.5345 1.0248 H 0 0 0 0 0 0 -2.7366 -0.2833 -0.4451 H 0 0 0 0 0 0 -1.2089 2.8387 0.6949 H 0 0 0 0 0 0 -0.2895 -1.5343 -0.9333 H 0 0 0 0 0 0 1.7557 -2.8633 2.6071 H 0 0 0 0 0 0 2.1359 -0.4979 3.2848 H 0 0 0 0 0 0 0.8808 -4.6909 1.1570 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03171616 > -20.9107 > 9.35555e-05 > 1 > ZINC03171616-329 $$$$ ZINC03172072 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 5.9925 3.7721 -0.0706 C 0 0 0 0 0 0 5.6658 4.4262 -1.2734 C 0 0 0 0 0 0 4.4708 5.1640 -1.3740 C 0 0 0 0 0 0 3.5892 5.2573 -0.2705 C 0 0 0 0 0 0 3.9310 4.6002 0.9368 C 0 0 0 0 0 0 5.1245 3.8597 1.0340 C 0 0 0 0 0 0 2.3531 5.9841 -0.3755 N 0 0 0 0 0 0 2.3927 7.3180 -0.6245 C 0 0 0 0 0 0 3.3619 7.9085 -1.1120 O 0 0 0 0 0 0 1.1423 8.0954 -0.2452 C 0 0 2 0 0 0 1.4300 8.8344 0.5033 H 0 0 0 0 0 0 0.0674 6.8819 0.5244 S 0 0 0 0 0 0 1.0957 5.4812 0.0517 C 0 0 0 0 0 0 0.6983 4.2412 0.1267 N 0 0 0 0 0 0 1.3469 3.2319 -0.5634 C 0 0 0 0 0 0 1.7467 3.2920 -1.7285 O 0 0 0 0 0 0 1.5822 1.9954 0.2129 C 0 0 0 0 0 0 2.2136 0.8333 -0.1411 C 0 0 0 0 0 0 2.1695 -0.0214 0.9959 C 0 0 0 0 0 0 1.5152 0.6816 1.9668 C 0 0 0 0 0 0 1.1540 1.9104 1.5083 O 0 0 0 0 0 0 0.5068 8.7791 -1.4763 C 0 0 0 0 0 0 -0.5739 9.7812 -1.0926 C 0 0 0 0 0 0 -0.4721 10.3576 0.0116 O 0 0 0 0 0 0 6.9088 3.2056 0.0048 H 0 0 0 0 0 0 6.3303 4.3648 -2.1226 H 0 0 0 0 0 0 4.2289 5.6597 -2.3039 H 0 0 0 0 0 0 3.2737 4.6524 1.7934 H 0 0 0 0 0 0 5.3714 3.3579 1.9578 H 0 0 0 0 0 0 2.6552 0.6346 -1.1066 H 0 0 0 0 0 0 2.5669 -1.0211 1.0914 H 0 0 0 0 0 0 1.2345 0.4736 2.9891 H 0 0 0 0 0 0 1.2590 9.3315 -2.0392 H 0 0 0 0 0 0 0.0818 8.0400 -2.1550 H 0 0 0 0 0 0 -1.4813 9.9633 -1.9301 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 23 24 2 0 0 0 23 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03172072 > 10_R_12_8_22_11 > 24.3161 > 8.72162e-05 > 1 > 10_R_12_8_22_11 > 10_R_12_8_22_11 > ZINC03172072-330 $$$$ ZINC03186063 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.4397 3.2284 -0.9527 C 0 0 0 0 0 0 3.9144 3.5097 0.3450 C 0 0 0 0 0 0 3.1163 3.2380 1.4795 C 0 0 0 0 0 0 1.8263 2.6931 1.3007 C 0 0 0 0 0 0 1.3612 2.3949 0.0071 C 0 0 0 0 0 0 2.1606 2.6622 -1.1220 C 0 0 0 0 0 0 -0.2423 1.6233 -0.2245 S 0 0 0 0 0 0 -0.7472 1.9396 -1.5697 O 0 0 0 0 0 0 -1.0892 1.7955 0.9647 O 0 0 0 0 0 0 0.1228 -0.0622 -0.3053 N 0 0 0 0 0 0 0.8735 -0.8134 0.5201 C 0 0 0 0 0 0 1.5249 -1.9514 0.0000 C 0 0 0 0 0 0 2.3296 -2.7558 0.8306 C 0 0 0 0 0 0 2.4915 -2.4275 2.1925 C 0 0 0 0 0 0 1.8312 -1.3007 2.7179 C 0 0 0 0 0 0 1.0183 -0.5040 1.8899 C 0 0 0 0 0 0 3.4965 -3.4085 3.2697 S 0 0 0 0 0 0 4.3888 -4.6494 2.2902 C 0 0 0 0 0 0 3.5503 -5.5519 1.7817 F 0 0 0 0 0 0 5.0948 -4.0800 1.3142 F 0 0 0 0 0 0 3.6357 3.5079 2.8626 C 0 0 0 0 0 0 2.9221 3.1868 3.8383 O 0 0 0 0 0 0 4.0622 3.4399 -1.8090 H 0 0 0 0 0 0 4.8997 3.9317 0.4897 H 0 0 0 0 0 0 1.2082 2.4931 2.1637 H 0 0 0 0 0 0 1.7873 2.4298 -2.1077 H 0 0 0 0 0 0 -0.0248 -0.4275 -1.2292 H 0 0 0 0 0 0 1.4239 -2.2144 -1.0422 H 0 0 0 0 0 0 2.8207 -3.6173 0.4078 H 0 0 0 0 0 0 1.9498 -1.0347 3.7586 H 0 0 0 0 0 0 0.5164 0.3464 2.3275 H 0 0 0 0 0 0 5.0916 -5.1825 2.9302 H 0 0 0 0 0 0 4.7656 4.0297 2.9863 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 32 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03186063 > -24.6784 > 7.54375e-05 > 1 > ZINC03186063-331 $$$$ ZINC03194144 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -4.2830 -0.4129 -3.6412 C 0 0 0 0 0 0 -3.8595 -0.3978 -2.2884 C 0 0 0 0 0 0 -3.8201 0.7881 -1.5878 C 0 0 0 0 0 0 -4.1948 1.9414 -2.2171 N 0 0 0 0 0 0 -4.6246 1.9824 -3.5545 C 0 0 0 0 0 0 -4.6592 0.7548 -4.2679 C 0 0 0 0 0 0 -4.9188 3.2422 -3.8746 N 0 0 0 0 0 0 -4.6879 4.0176 -2.7456 N 0 0 0 0 0 0 -4.2504 3.2247 -1.7631 C 0 0 0 0 0 0 -3.8071 3.7023 -0.1247 S 0 0 0 0 0 0 -4.4418 5.3569 -0.0415 C 0 0 0 0 0 0 -3.5115 6.4136 -0.1101 C 0 0 0 0 0 0 -3.9447 7.7500 -0.0311 C 0 0 0 0 0 0 -5.3153 8.0481 0.1107 C 0 0 0 0 0 0 -6.2463 6.9886 0.1587 C 0 0 0 0 0 0 -5.8295 5.6408 0.0948 C 0 0 0 0 0 0 -6.8544 4.5836 0.1697 N 0 3 0 0 0 0 -7.8620 4.7085 -0.5196 O 0 0 0 0 0 0 -6.6767 3.6387 0.9348 O 0 5 0 0 0 0 -5.7793 9.4735 0.2200 C 0 0 0 0 0 0 -7.0010 9.6913 0.3737 O 0 0 0 0 0 0 -4.3152 -1.3500 -4.1901 H 0 0 0 0 0 0 -3.5682 -1.3235 -1.7982 H 0 0 0 0 0 0 -3.5157 0.8807 -0.5502 H 0 0 0 0 0 0 -4.9896 0.7714 -5.2995 H 0 0 0 0 0 0 -2.4585 6.2036 -0.2176 H 0 0 0 0 0 0 -3.2326 8.5625 -0.0742 H 0 0 0 0 0 0 -7.2969 7.2223 0.2605 H 0 0 0 0 0 0 -4.9254 10.3859 0.1676 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 M CHG 3 17 1 19 -1 29 -1 M END > ZINC03194144 > 28.101 > 0.000133394 > 1 > ZINC03194144-332 $$$$ ZINC03194299 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -4.9570 5.9034 -0.5946 C 0 0 0 0 0 0 -6.0523 5.4918 -1.3772 C 0 0 0 0 0 0 -5.9213 4.3820 -2.2339 C 0 0 0 0 0 0 -4.7012 3.6826 -2.3128 C 0 0 0 0 0 0 -3.5973 4.0934 -1.5338 C 0 0 0 0 0 0 -3.7358 5.2056 -0.6693 C 0 0 0 0 0 0 -2.3962 3.3447 -1.6051 N 0 0 0 0 0 0 -1.1346 3.7873 -1.4870 C 0 0 0 0 0 0 -0.8273 4.9774 -1.3808 O 0 0 0 0 0 0 -0.0701 2.6944 -1.5746 C 0 0 1 0 0 0 -0.1836 2.2262 -2.5549 H 0 0 0 0 0 0 1.4083 3.1149 -1.3936 C 0 0 2 0 0 0 1.6848 4.1085 -1.7478 H 0 0 0 0 0 0 2.2873 1.9932 -1.8971 C 0 0 0 0 0 0 2.1686 1.0144 -1.0054 C 0 0 0 0 0 0 1.2409 1.5401 0.0688 C 0 0 2 0 0 0 1.3743 1.0966 1.0556 H 0 0 0 0 0 0 -0.2193 1.6752 -0.4165 C 0 0 2 0 0 0 -0.8142 2.0822 0.4020 H 0 0 0 0 0 0 -0.9182 0.4008 -0.8899 C 0 0 0 0 0 0 -1.9426 0.5857 -1.5890 O 0 0 0 0 0 0 1.5328 2.9392 0.0182 O 0 0 0 0 0 0 -4.5565 2.1204 -3.5863 Br 0 0 0 0 0 0 -5.0493 6.7511 0.0685 H 0 0 0 0 0 0 -6.9903 6.0239 -1.3202 H 0 0 0 0 0 0 -6.7549 4.0595 -2.8390 H 0 0 0 0 0 0 -2.9075 5.5240 -0.0528 H 0 0 0 0 0 0 -2.4732 2.3289 -1.7611 H 0 0 0 0 0 0 2.8198 1.9867 -2.8352 H 0 0 0 0 0 0 2.5735 0.0140 -1.0328 H 0 0 0 0 0 0 -0.4752 -0.7057 -0.5182 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03194299 > 10_R_8_12_18_11 > 12_S_22_10_14_13 > 16_R_22_18_15_17 > 18_R_20_16_10_19 > 15.1423 > 0.000155154 > 1 > 10_R_8_12_18_11 > 12_S_22_10_14_13 > 16_R_22_18_15_17 > 18_R_20_16_10_19 > 10_R_8_12_18_11 > 12_S_22_10_14_13 > 16_R_22_18_15_17 > 18_R_20_16_10_19 > ZINC03194299-333 $$$$ ZINC03201573 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 5.3991 3.5638 0.5284 C 0 0 0 0 0 0 3.9584 3.1292 0.3533 C 0 0 0 0 0 0 3.1390 2.9093 1.4819 C 0 0 0 0 0 0 1.8048 2.4905 1.3111 C 0 0 0 0 0 0 1.3007 2.2844 0.0124 C 0 0 0 0 0 0 2.1100 2.5038 -1.1168 C 0 0 0 0 0 0 3.4389 2.9292 -0.9443 C 0 0 0 0 0 0 4.2198 3.1459 -2.0295 F 0 0 0 0 0 0 -0.3765 1.7057 -0.2175 S 0 0 0 0 0 0 -0.8450 2.0981 -1.5550 O 0 0 0 0 0 0 -1.1745 1.9853 0.9853 O 0 0 0 0 0 0 -0.1990 -0.0044 -0.2995 N 0 0 0 0 0 0 0.5848 -0.7822 0.4665 C 0 0 0 0 0 0 1.3861 -1.7691 -0.1436 C 0 0 0 0 0 0 2.2534 -2.5577 0.6377 C 0 0 0 0 0 0 2.3254 -2.3783 2.0361 C 0 0 0 0 0 0 1.4983 -1.4096 2.6444 C 0 0 0 0 0 0 0.6292 -0.6191 1.8673 C 0 0 0 0 0 0 3.2718 -3.2049 2.8643 C 0 0 0 0 0 0 3.3211 -3.0024 4.0980 O 0 0 0 0 0 0 5.5964 4.4656 -0.0516 H 0 0 0 0 0 0 5.6317 3.7703 1.5732 H 0 0 0 0 0 0 6.0698 2.7784 0.1786 H 0 0 0 0 0 0 3.5299 3.0449 2.4803 H 0 0 0 0 0 0 1.1720 2.3057 2.1675 H 0 0 0 0 0 0 1.7119 2.3404 -2.1066 H 0 0 0 0 0 0 -0.3600 -0.3517 -1.2288 H 0 0 0 0 0 0 1.3662 -1.9219 -1.2118 H 0 0 0 0 0 0 2.8824 -3.3049 0.1747 H 0 0 0 0 0 0 1.5443 -1.2814 3.7166 H 0 0 0 0 0 0 0.0038 0.1104 2.3598 H 0 0 0 0 0 0 3.9822 -4.0582 2.2874 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03201573 > -30.3161 > 8.71432e-05 > 1 > ZINC03201573-334 $$$$ ZINC03205850 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 6.3586 6.3001 -0.0224 C 0 0 0 0 0 0 6.5253 7.6962 -0.0164 C 0 0 0 0 0 0 5.4187 8.5708 -0.0013 C 0 0 0 0 0 0 4.0968 8.0338 0.0083 C 0 0 0 0 0 0 3.9568 6.6222 0.0019 C 0 0 0 0 0 0 5.0653 5.7423 -0.0133 C 0 0 0 0 0 0 4.8635 4.2983 -0.0192 C 0 0 0 0 0 0 5.7294 3.2402 -0.0325 C 0 0 0 0 0 0 4.9308 2.0624 -0.0318 C 0 0 0 0 0 0 3.6289 2.4793 -0.0182 C 0 0 0 0 0 0 3.5801 3.8384 -0.0104 O 0 0 0 0 0 0 2.3934 1.7611 -0.0112 C 0 0 0 0 0 0 1.1176 2.1999 0.0024 C 0 0 0 0 0 0 -0.0266 1.2869 0.0075 C 0 0 0 0 0 0 0.0233 0.0582 0.0003 O 0 0 0 0 0 0 -1.1863 1.9452 0.0213 N 0 0 0 0 0 0 -1.1125 3.2634 0.0279 C 0 0 0 0 0 0 -2.1083 3.9796 0.0406 O 0 0 0 0 0 0 0.5147 3.8690 0.0169 S 0 0 0 0 0 0 2.8318 8.8735 0.0248 C 0 0 0 0 0 0 2.8826 10.1221 0.0320 O 0 0 0 0 0 0 5.8058 10.2614 0.0041 Cl 0 0 0 0 0 0 7.2339 5.6691 -0.0340 H 0 0 0 0 0 0 7.5197 8.1150 -0.0235 H 0 0 0 0 0 0 2.9536 6.2183 0.0092 H 0 0 0 0 0 0 6.8053 3.3133 -0.0415 H 0 0 0 0 0 0 5.2679 1.0367 -0.0403 H 0 0 0 0 0 0 2.5264 0.6880 -0.0183 H 0 0 0 0 0 0 -2.0716 1.4731 0.0265 H 0 0 0 0 0 0 1.7276 8.2784 0.0311 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03205850 > 5.05325 > 0.000204351 > 1 > ZINC03205850-335 $$$$ ZINC03207342 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.9040 -2.9480 -0.2425 C 0 0 0 0 0 0 4.7282 -3.1912 0.8679 C 0 0 0 0 0 0 5.3873 -2.1184 1.4954 C 0 0 0 0 0 0 5.2384 -0.7882 1.0382 C 0 0 0 0 0 0 4.4154 -0.5480 -0.1078 C 0 0 0 0 0 0 3.7551 -1.6363 -0.7262 C 0 0 0 0 0 0 4.2356 0.8250 -0.7606 C 0 0 0 0 0 0 2.9683 1.5328 -0.3039 C 0 0 0 0 0 0 3.0557 2.0137 1.0008 N 0 0 0 0 0 0 3.9553 1.8723 1.4927 H 0 0 0 0 0 0 2.0501 2.6504 1.6163 C 0 0 0 0 0 0 2.1071 3.0852 2.7667 O 0 0 0 0 0 0 0.8040 2.8175 0.7872 C 0 0 0 0 0 0 -0.3388 3.4677 1.3000 C 0 0 0 0 0 0 -1.4879 3.6096 0.4975 C 0 0 0 0 0 0 -1.4960 3.1026 -0.8162 C 0 0 0 0 0 0 -0.3561 2.4532 -1.3299 C 0 0 0 0 0 0 0.8003 2.3053 -0.5356 C 0 0 0 0 0 0 1.9230 1.6509 -1.0710 N 0 0 0 0 0 0 -2.9051 3.2782 -1.7970 Cl 0 0 0 0 0 0 5.9575 0.2987 1.8062 C 0 0 0 0 0 0 5.5177 1.4704 1.7708 O 0 0 0 0 0 0 3.3931 -3.7660 -0.7273 H 0 0 0 0 0 0 4.8563 -4.1942 1.2457 H 0 0 0 0 0 0 6.0153 -2.3053 2.3556 H 0 0 0 0 0 0 3.1288 -1.4642 -1.5893 H 0 0 0 0 0 0 4.1904 0.6918 -1.8415 H 0 0 0 0 0 0 5.1034 1.4651 -0.6073 H 0 0 0 0 0 0 -0.3282 3.8553 2.3090 H 0 0 0 0 0 0 -2.3625 4.1068 0.8896 H 0 0 0 0 0 0 -0.3702 2.0661 -2.3379 H 0 0 0 0 0 0 6.9548 -0.0112 2.4918 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 19 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03207342 > -15.3012 > 0.000176054 > 1 > ZINC03207342-336 $$$$ ZINC03207342 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.9719 -2.0936 -1.6335 C 0 0 0 0 0 0 4.5735 -3.1195 -0.7618 C 0 0 0 0 0 0 4.1608 -2.8025 0.5451 C 0 0 0 0 0 0 4.1313 -1.4671 1.0110 C 0 0 0 0 0 0 4.5666 -0.4266 0.1269 C 0 0 0 0 0 0 4.9711 -0.7606 -1.1871 C 0 0 0 0 0 0 4.6875 1.0486 0.5205 C 0 0 0 0 0 0 3.4480 1.8564 0.1654 C 0 0 0 0 0 0 3.4436 2.7160 -0.8133 N 0 0 0 0 0 0 2.5255 0.8549 1.7398 H 0 0 0 0 0 0 2.2436 3.3952 -1.0693 C 0 0 0 0 0 0 2.1306 4.2295 -1.9682 O 0 0 0 0 0 0 1.0311 3.0911 -0.2019 C 0 0 0 0 0 0 -0.2139 3.7276 -0.3986 C 0 0 0 0 0 0 -1.3061 3.4080 0.4350 C 0 0 0 0 0 0 -1.1625 2.4552 1.4648 C 0 0 0 0 0 0 0.0764 1.8151 1.6678 C 0 0 0 0 0 0 1.1643 2.1373 0.8336 C 0 0 0 0 0 0 2.3670 1.5666 0.9721 N 0 0 0 0 0 0 -2.5109 2.0791 2.4742 Cl 0 0 0 0 0 0 3.6221 -1.2367 2.4176 C 0 0 0 0 0 0 3.0685 -0.1505 2.7081 O 0 0 0 0 0 0 5.2854 -2.3275 -2.6394 H 0 0 0 0 0 0 4.5763 -4.1479 -1.0894 H 0 0 0 0 0 0 3.8438 -3.5923 1.2119 H 0 0 0 0 0 0 5.2920 0.0201 -1.8611 H 0 0 0 0 0 0 5.5512 1.4816 0.0155 H 0 0 0 0 0 0 4.9052 1.1494 1.5840 H 0 0 0 0 0 0 -0.3335 4.4580 -1.1850 H 0 0 0 0 0 0 -2.2587 3.8935 0.2859 H 0 0 0 0 0 0 0.1933 1.0825 2.4552 H 0 0 0 0 0 0 3.7110 -2.1653 3.2481 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 19 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03207342 > -12.1308 > 8.42688e-05 > 1 > ZINC03207342-337 $$$$ ZINC03207342 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.0832 -2.6988 -0.9439 C 0 0 0 0 0 0 4.3220 -3.2667 0.3173 C 0 0 0 0 0 0 4.6065 -2.4337 1.4146 C 0 0 0 0 0 0 4.6597 -1.0246 1.2857 C 0 0 0 0 0 0 4.4291 -0.4522 -0.0059 C 0 0 0 0 0 0 4.1398 -1.3029 -1.1001 C 0 0 0 0 0 0 4.5085 1.0515 -0.2971 C 0 0 0 0 0 0 3.2222 1.8376 -0.0594 C 0 0 0 0 0 0 3.3565 3.0885 0.3818 N 0 0 0 0 0 0 3.3012 5.0083 1.5025 H 0 0 0 0 0 0 2.2436 3.7612 0.6605 C 0 0 0 0 0 0 2.4052 4.9979 1.1995 O 0 0 0 0 0 0 0.9676 3.2364 0.3947 C 0 0 0 0 0 0 -0.2226 3.9458 0.6610 C 0 0 0 0 0 0 -1.4643 3.3530 0.3615 C 0 0 0 0 0 0 -1.5061 2.0623 -0.1980 C 0 0 0 0 0 0 -0.3130 1.3654 -0.4569 C 0 0 0 0 0 0 0.9382 1.9371 -0.1575 C 0 0 0 0 0 0 2.0682 1.2651 -0.4125 N 0 0 0 0 0 0 -3.0270 1.3374 -0.5709 Cl 0 0 0 0 0 0 4.9549 -0.2148 2.5329 C 0 0 0 0 0 0 4.7919 1.0241 2.5355 O 0 0 0 0 0 0 3.8567 -3.3302 -1.7893 H 0 0 0 0 0 0 4.2831 -4.3368 0.4524 H 0 0 0 0 0 0 4.7820 -2.8762 2.3851 H 0 0 0 0 0 0 3.9496 -0.8756 -2.0731 H 0 0 0 0 0 0 4.7716 1.1893 -1.3445 H 0 0 0 0 0 0 5.3388 1.5006 0.2469 H 0 0 0 0 0 0 -0.1746 4.9347 1.0931 H 0 0 0 0 0 0 -2.3844 3.8833 0.5621 H 0 0 0 0 0 0 -0.3359 0.3727 -0.8747 H 0 0 0 0 0 0 5.3541 -0.8189 3.5541 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 19 2 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03207342 > -83.1227 > 0.000102006 > 1 > ZINC03207342-338 $$$$ ZINC03209639 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.0886 0.3348 -0.8326 C 0 0 0 0 0 0 3.3617 -0.1354 -0.4643 C 0 0 0 0 0 0 3.5656 -1.5119 -0.2540 C 0 0 0 0 0 0 2.5053 -2.4284 -0.4075 C 0 0 0 0 0 0 1.2163 -1.9596 -0.7761 C 0 0 0 0 0 0 1.0240 -0.5733 -0.9889 C 0 0 0 0 0 0 0.0562 -2.8940 -0.9756 C 0 0 0 0 0 0 0.1588 -3.8807 -1.7005 O 0 0 0 0 0 0 -1.0454 -2.5295 -0.2965 N 0 0 0 0 0 0 -2.3436 -3.1074 -0.2634 C 0 0 0 0 0 0 -3.2551 -2.5567 0.6661 C 0 0 0 0 0 0 -4.5728 -3.0470 0.7513 C 0 0 0 0 0 0 -4.9871 -4.0918 -0.0929 C 0 0 0 0 0 0 -4.0911 -4.6496 -1.0241 C 0 0 0 0 0 0 -2.7706 -4.1608 -1.1120 C 0 0 0 0 0 0 -6.6785 -4.6856 0.0124 S 0 0 0 0 0 0 -7.4113 -3.7342 -0.8363 O 0 0 0 0 0 0 -6.6050 -6.0572 -0.5148 O 0 0 0 0 0 0 2.8353 -4.0970 -0.0894 Cl 0 0 0 0 0 0 1.9293 1.3902 -1.0033 H 0 0 0 0 0 0 4.1824 0.5569 -0.3453 H 0 0 0 0 0 0 4.5426 -1.8733 0.0317 H 0 0 0 0 0 0 0.0553 -0.2016 -1.2936 H 0 0 0 0 0 0 -0.9204 -1.7240 0.2924 H 0 0 0 0 0 0 -2.9617 -1.7527 1.3235 H 0 0 0 0 0 0 -5.2881 -2.6405 1.4518 H 0 0 0 0 0 0 -4.4396 -5.4480 -1.6630 H 0 0 0 0 0 0 -2.1165 -4.6090 -1.8435 H 0 0 0 0 0 0 -6.9835 -4.5870 1.4486 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03209639 > 26.9606 > 0.000123828 > 1 > ZINC03209639-339 $$$$ ZINC03213222 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.3211 9.1605 0.0753 C 0 0 0 0 0 0 -3.6317 9.6775 0.0906 C 0 0 0 0 0 0 -4.7462 8.8137 0.0960 C 0 0 0 0 0 0 -4.5240 7.4204 0.0859 C 0 0 0 0 0 0 -3.2135 6.9003 0.0706 C 0 0 0 0 0 0 -2.0937 7.7648 0.0651 C 0 0 0 0 0 0 -0.7348 7.2417 0.0493 C 0 0 0 0 0 0 0.4912 7.8470 0.0417 C 0 0 0 0 0 0 1.4599 6.8056 0.0264 C 0 0 0 0 0 0 0.7612 5.6311 0.0256 C 0 0 0 0 0 0 -0.5780 5.8852 0.0395 O 0 0 0 0 0 0 1.1823 4.2658 0.0134 C 0 0 0 0 0 0 0.4511 3.1347 0.0131 C 0 0 0 0 0 0 0.9874 1.7973 -0.0000 C 0 0 0 0 0 0 2.1564 1.4177 -0.0130 O 0 0 0 0 0 0 -0.0997 1.0238 0.0052 N 0 0 0 0 0 0 -1.2697 1.6968 0.0200 C 0 0 0 0 0 0 -2.7912 1.0501 0.0299 S 0 0 0 0 0 0 -0.9203 2.9955 0.0247 N 0 0 0 0 0 0 -6.1458 9.3703 0.1124 C 0 0 0 0 0 0 -7.1123 8.5742 0.1169 O 0 0 0 0 0 0 -1.4979 9.8582 0.0716 H 0 0 0 0 0 0 -3.8017 10.7450 0.0984 H 0 0 0 0 0 0 -5.3784 6.7581 0.0901 H 0 0 0 0 0 0 -3.0887 5.8283 0.0632 H 0 0 0 0 0 0 0.6608 8.9126 0.0467 H 0 0 0 0 0 0 2.5350 6.9069 0.0171 H 0 0 0 0 0 0 2.2568 4.1404 0.0028 H 0 0 0 0 0 0 -0.0690 0.0183 -0.0013 H 0 0 0 0 0 0 -1.5746 3.7672 0.0354 H 0 0 0 0 0 0 -6.2994 10.6134 0.1210 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03213222 > -2.36507 > 0.000262638 > 1 > ZINC03213222-340 $$$$ ZINC03215389 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -4.6966 5.4317 1.3513 C 0 0 0 0 0 0 -5.2248 6.5672 0.7103 C 0 0 0 0 0 0 -4.3619 7.4935 0.0939 C 0 0 0 0 0 0 -2.9610 7.2876 0.1031 C 0 0 0 0 0 0 -2.4360 6.1347 0.7378 C 0 0 0 0 0 0 -3.3049 5.2222 1.3701 C 0 0 0 0 0 0 -0.9873 5.8937 0.7879 C 0 0 0 0 0 0 -0.1449 5.8184 -0.2641 C 0 0 0 0 0 0 -0.3883 5.7999 -1.7095 C 0 0 0 0 0 0 -1.5659 5.7521 -2.4807 C 0 0 0 0 0 0 -1.4439 5.7740 -3.8890 C 0 0 0 0 0 0 -0.1695 5.8292 -4.5043 C 0 0 0 0 0 0 1.0050 5.8561 -3.7199 C 0 0 0 0 0 0 0.8538 5.8362 -2.3231 C 0 0 0 0 0 0 1.8406 5.8226 -1.3332 N 0 0 0 0 0 0 1.3068 5.7802 -0.1049 C 0 0 0 0 0 0 1.9622 5.6847 0.9335 O 0 0 0 0 0 0 -0.0485 5.8226 -6.2265 Cl 0 0 0 0 0 0 -2.0714 8.1745 -0.4617 O 0 0 0 0 0 0 -2.5398 9.0112 -1.5197 C 0 0 0 0 0 0 -1.3912 9.5699 -2.3712 C 0 0 0 0 0 0 -0.2452 9.0831 -2.2385 O 0 0 0 0 0 0 -5.3562 4.7240 1.8311 H 0 0 0 0 0 0 -6.2911 6.7366 0.6973 H 0 0 0 0 0 0 -4.7867 8.3688 -0.3733 H 0 0 0 0 0 0 -2.8994 4.3519 1.8643 H 0 0 0 0 0 0 -0.5545 5.9172 1.7772 H 0 0 0 0 0 0 -2.5381 5.7239 -2.0165 H 0 0 0 0 0 0 -2.3317 5.7640 -4.5023 H 0 0 0 0 0 0 1.9783 5.8989 -4.1825 H 0 0 0 0 0 0 2.8245 5.8864 -1.5250 H 0 0 0 0 0 0 -3.1952 8.4566 -2.1922 H 0 0 0 0 0 0 -3.1053 9.8466 -1.1065 H 0 0 0 0 0 0 -1.6955 10.4776 -3.1768 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03215389 > 35.1031 > 7.94598e-05 > 1 > ZINC03215389-341 $$$$ ZINC03222152 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -0.2732 1.2337 1.1952 C 0 0 0 0 0 0 0.0241 1.7809 -0.0673 C 0 0 0 0 0 0 0.0062 3.1775 -0.2576 C 0 0 0 0 0 0 -0.3003 3.9736 0.8846 C 0 0 0 0 0 0 -0.5871 3.4504 2.1006 N 0 0 0 0 0 0 -0.5784 2.1155 2.2397 C 0 0 0 0 0 0 -0.2906 5.7448 0.9803 S 0 0 0 0 0 0 1.1937 6.2657 0.0711 C 0 0 0 0 0 0 2.0790 7.2612 0.8172 C 0 0 0 0 0 0 1.7849 7.6531 1.9499 O 0 0 0 0 0 0 3.3081 7.7295 0.1089 C 0 0 0 0 0 0 3.6632 7.2536 -1.1790 C 0 0 0 0 0 0 4.8333 7.7138 -1.8158 C 0 0 0 0 0 0 5.6557 8.6635 -1.1841 C 0 0 0 0 0 0 5.3116 9.1348 0.1017 C 0 0 0 0 0 0 4.1489 8.6711 0.7462 C 0 0 0 0 0 0 6.1693 10.0509 0.7438 N 0 0 0 0 0 0 7.1817 10.6472 0.1076 C 0 0 0 0 0 0 7.9572 11.4033 0.6873 O 0 0 0 0 0 0 7.3122 10.3811 -1.4047 C 0 0 0 0 0 0 6.8115 9.0929 -1.7967 O 0 0 0 0 0 0 0.3086 3.6932 -1.6398 C 0 0 0 0 0 0 -0.1445 4.7906 -2.0240 O 0 0 0 0 0 0 -0.2698 0.1661 1.3492 H 0 0 0 0 0 0 0.2546 1.1235 -0.8936 H 0 0 0 0 0 0 -0.8144 1.7363 3.2229 H 0 0 0 0 0 0 1.7938 5.3841 -0.1492 H 0 0 0 0 0 0 0.8835 6.6984 -0.8795 H 0 0 0 0 0 0 3.0529 6.5269 -1.7006 H 0 0 0 0 0 0 5.0963 7.3359 -2.7932 H 0 0 0 0 0 0 3.8943 9.0337 1.7324 H 0 0 0 0 0 0 6.0265 10.2567 1.7184 H 0 0 0 0 0 0 8.3600 10.4554 -1.6962 H 0 0 0 0 0 0 6.7709 11.1566 -1.9473 H 0 0 0 0 0 0 1.0286 2.9879 -2.3797 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 21 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 22 23 2 0 0 0 22 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03222152 > -20.3341 > 0.000129352 > 1 > ZINC03222152-342 $$$$ ZINC03223092 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -1.9973 -7.2708 0.9810 C 0 0 0 0 0 0 -2.1511 -6.4573 2.1144 C 0 0 0 0 0 0 -2.5410 -5.1161 1.9568 C 0 0 0 0 0 0 -2.7724 -4.5647 0.6781 C 0 0 0 0 0 0 -2.6042 -5.3807 -0.4878 C 0 0 0 0 0 0 -2.2267 -6.7329 -0.2989 C 0 0 0 0 0 0 -2.8063 -4.9262 -1.9195 C 0 0 0 0 0 0 -2.5770 -3.7450 -2.2604 O 0 0 0 0 0 0 -3.3175 -2.8758 0.6755 S 0 0 0 0 0 0 -1.9893 -1.9669 -0.1694 C 0 0 0 0 0 0 -1.2931 -0.9073 0.6861 C 0 0 0 0 0 0 -1.6012 -0.7409 1.8701 O 0 0 0 0 0 0 -0.2303 -0.0960 0.0201 C 0 0 0 0 0 0 0.1641 -0.3287 -1.3219 C 0 0 0 0 0 0 1.1750 0.4522 -1.9178 C 0 0 0 0 0 0 1.7953 1.4821 -1.1885 C 0 0 0 0 0 0 1.4134 1.7122 0.1513 C 0 0 0 0 0 0 0.4107 0.9289 0.7540 C 0 0 0 0 0 0 2.0766 2.7159 0.8860 N 0 0 0 0 0 0 2.9047 3.5925 0.3107 C 0 0 0 0 0 0 3.5205 4.4297 0.9656 O 0 0 0 0 0 0 3.0236 3.5396 -1.2249 C 0 0 0 0 0 0 2.8002 2.2268 -1.7639 O 0 0 0 0 0 0 -1.7071 -8.3056 1.0844 H 0 0 0 0 0 0 -1.9812 -6.8601 3.1011 H 0 0 0 0 0 0 -2.6747 -4.4949 2.8297 H 0 0 0 0 0 0 -2.1080 -7.3640 -1.1688 H 0 0 0 0 0 0 -2.4106 -1.4991 -1.0589 H 0 0 0 0 0 0 -1.2396 -2.6826 -0.5054 H 0 0 0 0 0 0 -0.2937 -1.1098 -1.9156 H 0 0 0 0 0 0 1.4719 0.2589 -2.9383 H 0 0 0 0 0 0 0.1265 1.1084 1.7816 H 0 0 0 0 0 0 1.9356 2.7705 1.8810 H 0 0 0 0 0 0 2.3025 4.2329 -1.6585 H 0 0 0 0 0 0 4.0159 3.8787 -1.5229 H 0 0 0 0 0 0 -3.1278 -5.7899 -2.7673 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03223092 > 38.2454 > 7.74183e-05 > 1 > ZINC03223092-343 $$$$ ZINC03223914 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.4630 1.8074 2.7703 C 0 0 0 0 0 0 -2.2031 1.1622 1.5294 C 0 0 0 0 0 0 -0.9088 1.4591 1.2032 C 0 0 0 0 0 0 -0.3501 2.2510 2.1605 O 0 0 0 0 0 0 -1.3070 2.4527 3.1072 C 0 0 0 0 0 0 -0.0424 1.1058 0.0423 C 0 0 0 0 0 0 -0.7113 1.4750 -1.1988 N 0 0 2 0 0 0 0.1863 1.5666 -2.6536 S 0 0 0 0 0 0 -0.7253 2.1572 -3.6432 O 0 0 0 0 0 0 1.4473 2.2514 -2.3335 O 0 0 0 0 0 0 0.4886 -0.1696 -3.0589 C 0 0 0 0 0 0 -0.4511 -0.8018 -3.8986 C 0 0 0 0 0 0 -0.3061 -2.1613 -4.2505 C 0 0 0 0 0 0 0.8029 -2.8832 -3.7627 C 0 0 0 0 0 0 1.7445 -2.2609 -2.9224 C 0 0 0 0 0 0 1.5939 -0.9081 -2.5573 C 0 0 0 0 0 0 2.7720 -0.2494 -1.4739 Cl 0 0 0 0 0 0 -1.3249 -2.8343 -5.1253 C 0 0 0 0 0 0 -2.3088 -2.1688 -5.5130 O 0 0 0 0 0 0 -3.3798 1.8011 3.3415 H 0 0 0 0 0 0 -2.8751 0.5548 0.9393 H 0 0 0 0 0 0 -1.0063 3.0705 3.9410 H 0 0 0 0 0 0 0.1739 0.0374 0.0376 H 0 0 0 0 0 0 0.9115 1.6309 0.1146 H 0 0 0 0 0 0 -1.3350 2.2721 -1.1010 H 0 0 0 0 0 0 -1.3006 -0.2482 -4.2736 H 0 0 0 0 0 0 0.9134 -3.9238 -4.0359 H 0 0 0 0 0 0 2.5808 -2.8312 -2.5482 H 0 0 0 0 0 0 -1.1527 -4.0368 -5.4218 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03223914 > -23.1528 > 0.000107206 > 1 > 7_R_8_6_25 > 7_R_8_6_25 > ZINC03223914-344 $$$$ ZINC03229374 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.9081 -0.3057 1.5476 C 0 0 0 0 0 0 2.0059 0.5249 1.8487 C 0 0 0 0 0 0 2.2885 1.6573 1.0546 C 0 0 0 0 0 0 1.4501 1.9472 -0.0437 C 0 0 0 0 0 0 0.3518 1.1176 -0.3470 C 0 0 0 0 0 0 0.0829 -0.0216 0.4384 C 0 0 0 0 0 0 -1.0713 -0.8677 0.1183 C 0 0 0 0 0 0 -1.0756 -2.2035 -0.0728 C 0 0 0 0 0 0 0.0113 -3.1855 -0.1590 C 0 0 0 0 0 0 1.4156 -3.0696 -0.1310 C 0 0 0 0 0 0 2.1863 -4.2484 -0.2554 C 0 0 0 0 0 0 1.5595 -5.5086 -0.4142 C 0 0 0 0 0 0 0.1519 -5.6122 -0.4634 C 0 0 0 0 0 0 -0.5870 -4.4245 -0.3366 C 0 0 0 0 0 0 -1.9703 -4.2493 -0.3889 N 0 0 0 0 0 0 -2.3121 -2.9601 -0.2619 C 0 0 0 0 0 0 -3.4689 -2.5479 -0.3023 O 0 0 0 0 0 0 3.9077 -4.1598 -0.2239 Cl 0 0 0 0 0 0 3.4617 2.5441 1.3769 C 0 0 0 0 0 0 3.6801 3.5385 0.6489 O 0 0 0 0 0 0 0.7065 -1.1616 2.1737 H 0 0 0 0 0 0 2.6437 0.3074 2.6938 H 0 0 0 0 0 0 1.6638 2.8176 -0.6478 H 0 0 0 0 0 0 -0.2760 1.3601 -1.1910 H 0 0 0 0 0 0 -2.0230 -0.3545 0.1327 H 0 0 0 0 0 0 1.9058 -2.1124 -0.0322 H 0 0 0 0 0 0 2.1688 -6.3950 -0.5092 H 0 0 0 0 0 0 -0.3306 -6.5684 -0.6006 H 0 0 0 0 0 0 -2.6294 -4.9962 -0.5305 H 0 0 0 0 0 0 4.1784 2.2562 2.3618 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03229374 > 17.95 > 0.000130462 > 1 > ZINC03229374-345 $$$$ ZINC03230895 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -3.6502 -2.1817 0.0348 C 0 0 0 0 0 0 -3.2984 -1.3804 1.1385 C 0 0 0 0 0 0 -2.0930 -0.6525 1.1264 C 0 0 0 0 0 0 -1.2339 -0.7257 0.0068 C 0 0 0 0 0 0 -1.5913 -1.5279 -1.1003 C 0 0 0 0 0 0 -2.7976 -2.2542 -1.0841 C 0 0 0 0 0 0 -0.0065 -0.0009 -0.0016 N 0 0 0 0 0 0 0.0021 1.2676 -0.4972 C 0 0 0 0 0 0 -1.0019 1.8336 -0.9449 O 0 0 0 0 0 0 1.3258 1.9810 -0.4796 C 0 0 0 0 0 0 1.4588 3.2991 -0.9666 C 0 0 0 0 0 0 2.7150 3.9369 -0.9345 C 0 0 0 0 0 0 3.8464 3.2682 -0.4179 C 0 0 0 0 0 0 3.7041 1.9499 0.0671 C 0 0 0 0 0 0 2.4529 1.3012 0.0404 C 0 0 0 0 0 0 2.3527 -0.0066 0.5308 N 0 0 0 0 0 0 1.1897 -0.5754 0.4926 C 0 0 0 0 0 0 1.0989 -2.2742 1.1387 S 0 0 0 0 0 0 5.1871 3.9506 -0.3843 C 0 0 0 0 0 0 6.1678 3.3273 0.0807 O 0 0 0 0 0 0 -4.5769 -2.7367 0.0442 H 0 0 0 0 0 0 -3.9549 -1.3199 1.9942 H 0 0 0 0 0 0 -1.8315 -0.0358 1.9747 H 0 0 0 0 0 0 -0.9440 -1.5844 -1.9640 H 0 0 0 0 0 0 -3.0700 -2.8639 -1.9331 H 0 0 0 0 0 0 0.6034 3.8246 -1.3650 H 0 0 0 0 0 0 2.8279 4.9462 -1.3050 H 0 0 0 0 0 0 4.5765 1.4468 0.4605 H 0 0 0 0 0 0 2.3919 -2.3601 1.4630 H 0 0 0 0 0 0 5.2767 5.1195 -0.8226 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03230895 > 31.7557 > 0.000239473 > 1 > ZINC03230895-346 $$$$ ZINC03243188 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.8010 0.4107 -2.5227 C 0 0 0 0 0 0 -1.1555 1.4479 -1.5632 N 0 0 0 0 0 0 -0.8882 2.7420 -1.8453 C 0 0 0 0 0 0 -1.8430 3.7444 -1.5701 C 0 0 0 0 0 0 -1.5620 5.0977 -1.8393 C 0 0 0 0 0 0 -0.3157 5.4731 -2.3960 C 0 0 0 0 0 0 0.6262 4.4693 -2.6878 C 0 0 0 0 0 0 0.3470 3.1162 -2.4194 C 0 0 0 0 0 0 0.0506 6.7678 -2.6804 O 0 0 0 0 0 0 -0.8351 7.8207 -2.2965 C 0 0 0 0 0 0 -0.2479 9.2096 -2.5768 C 0 0 0 0 0 0 0.8997 9.2917 -3.0695 O 0 0 0 0 0 0 -1.7903 0.8914 -0.0422 S 0 0 0 0 0 0 -3.2401 1.1348 -0.0881 O 0 0 0 0 0 0 -1.2459 -0.4603 0.1626 O 0 0 0 0 0 0 -1.0971 1.9502 1.2113 C 0 0 0 0 0 0 -1.7208 2.9998 1.8328 C 0 0 0 0 0 0 -0.8727 3.6778 2.7593 C 0 0 0 0 0 0 0.3826 3.1287 2.8308 C 0 0 0 0 0 0 0.5491 1.7643 1.7533 S 0 0 0 0 0 0 -1.5380 -0.3929 -2.4959 H 0 0 0 0 0 0 -0.7695 0.7939 -3.5432 H 0 0 0 0 0 0 0.1711 -0.0155 -2.2743 H 0 0 0 0 0 0 -2.8041 3.4856 -1.1513 H 0 0 0 0 0 0 -2.3178 5.8334 -1.6116 H 0 0 0 0 0 0 1.5769 4.7542 -3.1145 H 0 0 0 0 0 0 1.1014 2.3763 -2.6389 H 0 0 0 0 0 0 -1.7756 7.7376 -2.8418 H 0 0 0 0 0 0 -1.0510 7.7643 -1.2291 H 0 0 0 0 0 0 -2.7400 3.3001 1.6375 H 0 0 0 0 0 0 -1.2067 4.5374 3.3233 H 0 0 0 0 0 0 1.2214 3.4481 3.4330 H 0 0 0 0 0 0 -0.9747 10.1842 -2.2804 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03243188 > 11.1786 > 8.45528e-05 > 1 > ZINC03243188-347 $$$$ ZINC03252371 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.4809 0.1486 0.8159 C 0 0 0 0 0 0 5.8858 0.2164 0.7292 C 0 0 0 0 0 0 6.4926 1.0094 -0.2624 C 0 0 0 0 0 0 5.6949 1.7369 -1.1649 C 0 0 0 0 0 0 4.2903 1.6659 -1.0774 C 0 0 0 0 0 0 3.6711 0.8658 -0.0916 C 0 0 0 0 0 0 2.2054 0.8054 -0.0133 C 0 0 0 0 0 0 1.3095 -0.2950 0.1474 C 0 0 0 0 0 0 0.0566 0.2420 0.1668 C 0 0 0 0 0 0 0.2175 1.5997 0.0142 N 0 0 0 0 0 0 1.5218 1.9415 -0.1050 N 0 0 0 0 0 0 -0.8197 2.6107 -0.0351 C 0 0 0 0 0 0 -1.4891 2.7918 1.3396 C 0 0 0 0 0 0 -2.7845 3.5947 1.2572 C 0 0 0 0 0 0 -3.0994 4.1068 0.1610 O 0 0 0 0 0 0 1.5940 -1.7377 0.2534 C 0 0 0 0 0 0 2.7068 -2.2532 0.1660 O 0 0 0 0 0 0 8.5061 1.1051 -0.3878 Br 0 0 0 0 0 0 4.0222 -0.4562 1.5839 H 0 0 0 0 0 0 6.4985 -0.3383 1.4236 H 0 0 0 0 0 0 6.1600 2.3511 -1.9211 H 0 0 0 0 0 0 3.6764 2.2306 -1.7649 H 0 0 0 0 0 0 -0.9225 -0.2029 0.2703 H 0 0 0 0 0 0 -0.3998 3.5577 -0.3770 H 0 0 0 0 0 0 -1.5523 2.3044 -0.7833 H 0 0 0 0 0 0 -1.7401 1.8269 1.7775 H 0 0 0 0 0 0 -0.8107 3.2911 2.0301 H 0 0 0 0 0 0 0.7040 -2.3456 0.4173 H 0 0 0 0 0 0 -3.4581 3.6538 2.3066 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 16 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC03252371 > -20.9159 > 0.000114084 > 1 > ZINC03252371-348 $$$$ ZINC03252545 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -4.0416 0.0450 2.6357 C 0 0 0 0 0 0 -3.3797 -0.2452 3.8443 C 0 0 0 0 0 0 -3.9078 0.2138 5.0646 C 0 0 0 0 0 0 -5.0973 0.9653 5.0756 C 0 0 0 0 0 0 -5.7580 1.2602 3.8672 C 0 0 0 0 0 0 -5.2324 0.8067 2.6388 C 0 0 0 0 0 0 -5.8862 1.1119 1.5043 N 0 0 0 0 0 0 -5.2850 1.1978 -0.1118 S 0 0 0 0 0 0 -6.3212 1.9336 -0.8519 O 0 0 0 0 0 0 -4.9545 -0.1892 -0.4711 O 0 0 0 0 0 0 -3.7904 2.1936 0.0366 C 0 0 0 0 0 0 -2.5497 1.5704 -0.2008 C 0 0 0 0 0 0 -1.3462 2.2931 -0.0541 C 0 0 0 0 0 0 -1.4000 3.6546 0.3133 C 0 0 0 0 0 0 -2.6379 4.2819 0.5510 C 0 0 0 0 0 0 -3.8388 3.5558 0.4248 C 0 0 0 0 0 0 -5.3220 4.3697 0.7920 Cl 0 0 0 0 0 0 -0.0243 1.6156 -0.2728 C 0 0 0 0 0 0 -0.0216 0.3958 -0.5439 O 0 0 0 0 0 0 -2.9717 -0.2095 6.8029 Br 0 0 0 0 0 0 -3.6178 -0.3299 1.7146 H 0 0 0 0 0 0 -2.4653 -0.8205 3.8312 H 0 0 0 0 0 0 -5.4990 1.3157 6.0142 H 0 0 0 0 0 0 -6.6672 1.8424 3.8943 H 0 0 0 0 0 0 -6.7498 1.6180 1.6013 H 0 0 0 0 0 0 -2.5096 0.5278 -0.4841 H 0 0 0 0 0 0 -0.4755 4.2053 0.4215 H 0 0 0 0 0 0 -2.6616 5.3201 0.8452 H 0 0 0 0 0 0 1.0187 2.2958 -0.1621 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03252545 > -21.0139 > 0.000118099 > 1 > ZINC03252545-349 $$$$ ZINC03260431 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -4.0824 2.2994 1.2739 C 0 0 0 0 0 0 -4.4686 0.9431 1.3931 C 0 0 0 0 0 0 -3.6278 -0.0883 0.9207 C 0 0 0 0 0 0 -2.3949 0.2627 0.3386 C 0 0 0 0 0 0 -2.0268 1.5988 0.2141 C 0 0 0 0 0 0 -2.8500 2.6413 0.6749 C 0 0 0 0 0 0 -0.6890 1.7167 -0.4545 C 0 0 0 0 0 0 -0.3611 0.2379 -0.7450 C 0 0 0 0 0 0 -1.4480 -0.5462 -0.1632 N 0 0 0 0 0 0 -1.3495 -2.2814 -0.1065 S 0 0 0 0 0 0 -2.5270 -2.7494 -0.8533 O 0 0 0 0 0 0 0.0051 -2.6199 -0.5738 O 0 0 0 0 0 0 -1.5218 -2.6720 1.6458 C 0 0 0 0 0 0 -2.6974 -3.3250 2.0686 C 0 0 0 0 0 0 -2.9053 -3.6169 3.4340 C 0 0 0 0 0 0 -1.9105 -3.2681 4.3717 C 0 0 0 0 0 0 -0.7315 -2.6221 3.9545 C 0 0 0 0 0 0 -0.5312 -2.3128 2.5944 C 0 0 0 0 0 0 0.9246 -1.4812 2.1654 Cl 0 0 0 0 0 0 -4.1761 -4.2782 3.8847 C 0 0 0 0 0 0 -5.0518 -4.5272 3.0288 O 0 0 0 0 0 0 -4.7379 3.0755 1.6411 H 0 0 0 0 0 0 -5.4145 0.6859 1.8479 H 0 0 0 0 0 0 -3.9407 -1.1192 1.0041 H 0 0 0 0 0 0 -2.5497 3.6736 0.5752 H 0 0 0 0 0 0 -0.7548 2.3114 -1.3656 H 0 0 0 0 0 0 0.0353 2.1677 0.2241 H 0 0 0 0 0 0 0.5991 -0.0514 -0.3173 H 0 0 0 0 0 0 -0.3210 0.0401 -1.8166 H 0 0 0 0 0 0 -3.4584 -3.5937 1.3493 H 0 0 0 0 0 0 -2.0715 -3.4958 5.4166 H 0 0 0 0 0 0 0.0160 -2.3534 4.6851 H 0 0 0 0 0 0 -4.3120 -4.5419 5.0993 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03260431 > 6.27515 > 0.000107984 > 1 > ZINC03260431-350 $$$$ ZINC03265561 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 10.1850 -3.5417 -0.7403 C 0 0 0 0 0 0 9.8549 -2.2496 -0.2557 O 0 0 0 0 0 0 8.5285 -1.8670 -0.2607 C 0 0 0 0 0 0 7.4694 -2.7135 -0.6742 C 0 0 0 0 0 0 6.1373 -2.2595 -0.6526 C 0 0 0 0 0 0 5.8375 -0.9455 -0.2279 C 0 0 0 0 0 0 6.8862 -0.1063 0.1980 C 0 0 0 0 0 0 8.2198 -0.5595 0.1790 C 0 0 0 0 0 0 9.4819 0.4989 0.7033 Cl 0 0 0 0 0 0 4.5171 -0.4320 -0.1581 N 0 0 0 0 0 0 3.4389 -0.7370 -0.8966 C 0 0 0 0 0 0 3.4523 -1.6305 -1.7513 O 0 0 0 0 0 0 2.1299 -0.0360 -0.5710 C 0 0 0 0 0 0 1.9956 1.3597 -0.2491 C 0 0 0 0 0 0 0.7659 1.9225 -0.0771 N 0 0 0 0 0 0 -0.3092 1.1241 -0.2091 C 0 0 0 0 0 0 -0.1821 -0.2450 -0.5076 C 0 0 0 0 0 0 1.0212 -0.8248 -0.6897 N 0 0 0 0 0 0 3.1704 2.2888 -0.0577 C 0 0 0 0 0 0 3.2066 3.3704 -0.6810 O 0 0 0 0 0 0 9.8815 -3.6673 -1.7805 H 0 0 0 0 0 0 11.2655 -3.6766 -0.6940 H 0 0 0 0 0 0 9.7291 -4.3237 -0.1317 H 0 0 0 0 0 0 7.6472 -3.7219 -1.0113 H 0 0 0 0 0 0 5.3527 -2.9346 -0.9612 H 0 0 0 0 0 0 6.6665 0.8982 0.5365 H 0 0 0 0 0 0 4.4010 0.4568 0.3651 H 0 0 0 0 0 0 -1.2786 1.5789 -0.0706 H 0 0 0 0 0 0 -1.0522 -0.8765 -0.6074 H 0 0 0 0 0 0 4.0806 1.9412 0.7319 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03265561 > 51.4734 > 8.74221e-05 > 1 > ZINC03265561-351 $$$$ ZINC03269785 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.1558 1.9472 -1.5238 C 0 0 0 0 0 0 1.4058 1.5224 -2.0141 C 0 0 0 0 0 0 2.2954 0.8259 -1.1740 C 0 0 0 0 0 0 1.9375 0.5606 0.1627 C 0 0 0 0 0 0 0.6916 0.9937 0.6566 C 0 0 0 0 0 0 -0.2044 1.6879 -0.1842 C 0 0 0 0 0 0 -1.3925 2.1107 0.2782 N 0 0 0 0 0 0 -1.6433 3.2089 1.5831 S 0 0 0 0 0 0 -3.0494 3.6192 1.4677 O 0 0 0 0 0 0 -1.1370 2.5348 2.7887 O 0 0 0 0 0 0 -0.5770 4.5743 1.1515 C 0 0 0 0 0 0 -0.6095 5.0694 -0.1620 C 0 0 0 0 0 0 0.2972 6.0713 -0.5594 C 0 0 0 0 0 0 1.1932 6.6100 0.3905 C 0 0 0 0 0 0 1.2023 6.1265 1.7138 C 0 0 0 0 0 0 0.3234 5.0961 2.0969 C 0 0 0 0 0 0 2.0701 6.6380 2.6194 F 0 0 0 0 0 0 0.3227 6.5240 -1.9865 C 0 0 0 0 0 0 -0.4036 5.9176 -2.8053 O 0 0 0 0 0 0 2.7887 -0.1120 0.9743 F 0 0 0 0 0 0 3.4926 0.4117 -1.6531 F 0 0 0 0 0 0 -0.5010 2.5024 -2.1808 H 0 0 0 0 0 0 1.6859 1.7429 -3.0336 H 0 0 0 0 0 0 0.4286 0.7861 1.6836 H 0 0 0 0 0 0 -2.0516 2.3314 -0.4517 H 0 0 0 0 0 0 -1.3000 4.6577 -0.8834 H 0 0 0 0 0 0 1.8836 7.3841 0.0860 H 0 0 0 0 0 0 0.3433 4.7013 3.1011 H 0 0 0 0 0 0 1.0807 7.4648 -2.3027 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03269785 > -50.0444 > 0.000147426 > 1 > ZINC03269785-352 $$$$ ZINC03275679 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.3919 9.8720 2.4650 C 0 0 0 0 0 0 0.1396 10.5012 2.3925 C 0 0 0 0 0 0 -1.0003 9.7622 2.7475 C 0 0 0 0 0 0 -0.9459 8.4856 3.1619 N 0 0 0 0 0 0 0.2553 7.8644 3.2260 C 0 0 0 0 0 0 1.4515 8.5361 2.8932 C 0 0 0 0 0 0 0.3127 6.4459 3.6654 C 0 0 0 0 0 0 -0.6865 5.6698 3.8275 N 0 0 0 0 0 0 -0.3430 4.3506 4.2713 N 0 0 0 0 0 0 -0.4568 3.4787 3.3207 C 0 0 0 0 0 0 -0.1927 2.1571 3.5959 N 0 0 0 0 0 0 -0.2484 1.2659 2.6048 C 0 0 0 0 0 0 -0.0261 0.0694 2.7854 O 0 0 0 0 0 0 -0.6027 1.8487 1.2413 C 0 0 1 0 0 0 -1.5365 1.3943 0.9083 H 0 0 0 0 0 0 -0.8792 3.6075 1.5637 S 0 0 0 0 0 0 0.5336 1.5918 0.2286 C 0 0 0 0 0 0 0.1284 1.9411 -1.1959 C 0 0 0 0 0 0 -1.0398 1.6736 -1.5497 O 0 0 0 0 0 0 2.2921 10.4037 2.1936 H 0 0 0 0 0 0 0.0483 11.5254 2.0637 H 0 0 0 0 0 0 -1.9814 10.2115 2.7032 H 0 0 0 0 0 0 2.4019 8.0252 2.9465 H 0 0 0 0 0 0 1.3238 6.0682 3.8468 H 0 0 0 0 0 0 0.0419 1.8636 4.5265 H 0 0 0 0 0 0 0.8123 0.5384 0.2259 H 0 0 0 0 0 0 1.4262 2.1563 0.4968 H 0 0 0 0 0 0 1.0121 2.4520 -1.9156 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03275679 > 14_S_16_12_17_15 > -49.5167 > 0.000191719 > 1 > 14_S_16_12_17_15 > 14_S_16_12_17_15 > ZINC03275679-353 $$$$ ZINC03275698 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.6425 3.5193 0.6185 C 0 0 0 0 0 0 3.7286 2.2091 0.3180 C 0 0 0 0 0 0 2.5250 1.3801 0.1377 C 0 0 0 0 0 0 1.4419 1.8356 -0.6417 C 0 0 0 0 0 0 0.3018 1.0238 -0.7786 C 0 0 0 0 0 0 0.2825 -0.2184 -0.1240 C 0 0 0 0 0 0 1.3005 -0.6662 0.6331 N 0 0 0 0 0 0 2.3887 0.1210 0.7615 C 0 0 0 0 0 0 4.9447 1.5563 0.0961 N 0 0 0 0 0 0 6.1287 2.2338 0.1363 N 0 0 0 0 0 0 7.1869 1.4898 0.0267 C 0 0 0 0 0 0 7.1692 0.1009 0.0339 N 0 0 0 0 0 0 8.3183 -0.5628 -0.0948 C 0 0 0 0 0 0 8.3658 -1.7916 -0.0852 O 0 0 0 0 0 0 9.5522 0.3185 -0.2288 C 0 0 2 0 0 0 10.1893 0.1287 0.6357 H 0 0 0 0 0 0 8.9079 2.0062 -0.1279 S 0 0 0 0 0 0 10.3017 0.0306 -1.5472 C 0 0 0 0 0 0 11.6824 0.6719 -1.5838 C 0 0 0 0 0 0 12.2975 0.7996 -0.5033 O 0 0 0 0 0 0 4.5245 4.1350 0.7256 H 0 0 0 0 0 0 2.6897 4.0039 0.7672 H 0 0 0 0 0 0 1.4881 2.7943 -1.1372 H 0 0 0 0 0 0 -0.5387 1.3445 -1.3752 H 0 0 0 0 0 0 -0.5755 -0.8690 -0.2087 H 0 0 0 0 0 0 3.1804 -0.2705 1.3836 H 0 0 0 0 0 0 4.9708 0.6342 -0.3239 H 0 0 0 0 0 0 6.3309 -0.4163 0.2108 H 0 0 0 0 0 0 10.4517 -1.0410 -1.6766 H 0 0 0 0 0 0 9.7244 0.3766 -2.4041 H 0 0 0 0 0 0 12.1096 1.0027 -2.7094 O 0 5 0 0 0 0 1 2 2 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03275698 > 15_R_17_13_18_16 > -60.2982 > 0.000117902 > 1 > 15_R_17_13_18_16 > 15_R_17_13_18_16 > ZINC03275698-354 $$$$ ZINC03280964 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.5290 3.2685 -1.0494 C 0 0 0 0 0 0 1.3760 1.8025 -0.6980 C 0 0 0 0 0 0 2.4767 0.9253 -0.7788 C 0 0 0 0 0 0 2.3036 -0.4449 -0.5024 C 0 0 0 0 0 0 1.0296 -0.9420 -0.1686 C 0 0 0 0 0 0 -0.0768 -0.0718 -0.0958 C 0 0 0 0 0 0 0.1093 1.3066 -0.3314 C 0 0 0 0 0 0 -1.2887 -0.5863 0.1746 N 0 0 0 0 0 0 -2.7868 -0.1808 -0.5704 S 0 0 0 0 0 0 -3.6295 -1.3669 -0.3540 O 0 0 0 0 0 0 -3.1631 1.1310 -0.0238 O 0 0 0 0 0 0 -2.3674 -0.0524 -2.3117 C 0 0 0 0 0 0 -2.4197 -1.2050 -3.1204 C 0 0 0 0 0 0 -2.0262 -1.1261 -4.4715 C 0 0 0 0 0 0 -1.5631 0.0985 -4.9966 C 0 0 0 0 0 0 -1.5019 1.2538 -4.1847 C 0 0 0 0 0 0 -1.9331 1.1755 -2.8434 C 0 0 0 0 0 0 -0.9589 2.5452 -4.7270 C 0 0 0 0 0 0 -0.8460 3.5177 -3.9480 O 0 0 0 0 0 0 0.7831 -2.9183 0.1833 Br 0 0 0 0 0 0 1.0191 3.8969 -0.3192 H 0 0 0 0 0 0 2.5763 3.5671 -1.0880 H 0 0 0 0 0 0 1.0842 3.4626 -2.0279 H 0 0 0 0 0 0 3.4484 1.2974 -1.0696 H 0 0 0 0 0 0 3.1420 -1.1210 -0.5700 H 0 0 0 0 0 0 -0.7258 1.9902 -0.2724 H 0 0 0 0 0 0 -1.2607 -1.5643 0.4153 H 0 0 0 0 0 0 -2.7539 -2.1404 -2.6977 H 0 0 0 0 0 0 -2.0616 -2.0011 -5.1027 H 0 0 0 0 0 0 -1.2374 0.1667 -6.0257 H 0 0 0 0 0 0 -1.8958 2.0571 -2.2205 H 0 0 0 0 0 0 -0.6197 2.5940 -5.9297 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03280964 > -30.1659 > 0.000149814 > 1 > ZINC03280964-355 $$$$ ZINC03293521 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.1345 1.4028 0.9826 C 0 0 0 0 0 0 0.5412 0.0579 1.0846 C 0 0 0 0 0 0 1.4638 -0.4702 0.1623 C 0 0 0 0 0 0 1.9805 0.3464 -0.8612 C 0 0 0 0 0 0 1.5753 1.6922 -0.9636 C 0 0 0 0 0 0 0.6520 2.2269 -0.0401 C 0 0 0 0 0 0 0.2030 3.6797 -0.1539 C 0 0 0 0 0 0 0.3102 4.4912 1.0503 N 0 0 0 0 0 0 1.2410 4.4981 2.0105 C 0 0 0 0 0 0 2.2563 3.7993 1.9358 O 0 0 0 0 0 0 0.9746 5.3190 3.2620 C 0 0 0 0 0 0 0.3467 6.6139 3.2858 C 0 0 0 0 0 0 0.2474 7.3216 4.4470 N 0 0 0 0 0 0 0.7466 6.7600 5.5634 C 0 0 0 0 0 0 1.3454 5.4869 5.5479 C 0 0 0 0 0 0 1.4625 4.7695 4.4128 N 0 0 0 0 0 0 -0.2604 7.2724 2.0691 C 0 0 0 0 0 0 -1.0996 6.6263 1.3961 O 0 0 0 0 0 0 1.8511 -1.7648 0.2558 F 0 0 0 0 0 0 -0.5653 1.8111 1.6976 H 0 0 0 0 0 0 0.1514 -0.5674 1.8732 H 0 0 0 0 0 0 2.6921 -0.0609 -1.5630 H 0 0 0 0 0 0 1.9833 2.3160 -1.7451 H 0 0 0 0 0 0 0.7724 4.1821 -0.9364 H 0 0 0 0 0 0 -0.8386 3.6974 -0.4752 H 0 0 0 0 0 0 -0.3980 5.2421 1.1546 H 0 0 0 0 0 0 0.6632 7.3277 6.4780 H 0 0 0 0 0 0 1.7385 5.0450 6.4511 H 0 0 0 0 0 0 0.0803 8.4355 1.7654 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03293521 > 29.6815 > 0.00010338 > 1 > ZINC03293521-356 $$$$ ZINC03296437 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 1.1884 1.8718 -0.6453 C 0 0 0 0 0 0 1.1207 3.2401 -0.3093 C 0 0 0 0 0 0 -0.0937 3.8139 0.1308 C 0 0 0 0 0 0 -1.2469 3.0057 0.2145 C 0 0 0 0 0 0 -1.1743 1.6372 -0.1001 C 0 0 0 0 0 0 0.0383 1.0646 -0.5330 C 0 0 0 0 0 0 -2.6288 0.6050 0.0920 S 0 0 0 0 0 0 -3.8095 1.3318 -0.3959 O 0 0 0 0 0 0 -2.3375 -0.7521 -0.3943 O 0 0 0 0 0 0 -2.7933 0.4789 1.7926 N 0 0 1 0 0 0 -3.1597 1.6606 2.5684 C 0 0 0 0 0 0 -3.9786 1.2693 3.7802 C 0 0 0 0 0 0 -5.3756 1.0588 3.6460 C 0 0 0 0 0 0 -6.1573 0.6740 4.7594 C 0 0 0 0 0 0 -5.5033 0.5045 5.9901 C 0 0 0 0 0 0 -4.1438 0.7021 6.1215 C 0 0 0 0 0 0 -3.3451 1.0847 5.0320 C 0 0 0 0 0 0 -3.7729 0.4680 7.4057 O 0 0 0 0 0 0 -4.9510 0.1270 8.0888 C 0 0 0 0 0 0 -6.0285 0.1419 7.1879 O 0 0 0 0 0 0 -0.1619 5.2607 0.5260 C 0 0 0 0 0 0 -1.2394 5.6962 0.9890 O 0 0 0 0 0 0 2.1238 1.4461 -0.9759 H 0 0 0 0 0 0 1.9996 3.8669 -0.3762 H 0 0 0 0 0 0 -2.1808 3.4424 0.5357 H 0 0 0 0 0 0 0.0793 0.0123 -0.7704 H 0 0 0 0 0 0 -3.3573 -0.3303 2.0365 H 0 0 0 0 0 0 -2.2584 2.2010 2.8635 H 0 0 0 0 0 0 -3.7469 2.3470 1.9554 H 0 0 0 0 0 0 -5.8477 1.1963 2.6830 H 0 0 0 0 0 0 -7.2214 0.5154 4.6692 H 0 0 0 0 0 0 -2.2815 1.2322 5.1501 H 0 0 0 0 0 0 -5.1311 0.8499 8.8851 H 0 0 0 0 0 0 -4.8475 -0.8692 8.5200 H 0 0 0 0 0 0 0.8615 5.9671 0.3957 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 29 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03296437 > -16.508 > 0.000100224 > 1 > 10_R_7_11_27 > 10_R_7_11_27 > ZINC03296437-357 $$$$ ZINC03304035 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.4305 -1.8905 1.8650 C 0 0 0 0 0 0 -2.6344 -2.0722 3.2445 C 0 0 0 0 0 0 -1.9311 -1.2894 4.1790 C 0 0 0 0 0 0 -1.0056 -0.3149 3.7315 C 0 0 0 0 0 0 -0.7935 -0.1584 2.3411 C 0 0 0 0 0 0 -1.4907 -0.9457 1.4035 C 0 0 0 0 0 0 -1.2493 -0.7653 0.0915 N 0 0 0 0 0 0 -1.2115 -1.9365 -1.1782 S 0 0 0 0 0 0 -2.5884 -2.4314 -1.3159 O 0 0 0 0 0 0 -0.5370 -1.2407 -2.2845 O 0 0 0 0 0 0 -0.1330 -3.2176 -0.5330 C 0 0 0 0 0 0 1.2355 -3.2020 -0.8519 C 0 0 0 0 0 0 2.0857 -4.1707 -0.2857 C 0 0 0 0 0 0 1.5881 -5.1406 0.6128 C 0 0 0 0 0 0 0.1984 -5.1557 0.9349 C 0 0 0 0 0 0 -0.6464 -4.1970 0.3304 C 0 0 0 0 0 0 -0.4375 -6.1116 1.9106 C 0 0 0 0 0 0 0.0933 -7.2128 2.1595 O 0 0 0 0 0 0 2.7615 -6.2185 1.2922 Cl 0 0 0 0 0 0 -0.2607 0.5398 4.6752 N 0 3 0 0 0 0 0.7851 1.0486 4.2788 O 0 0 0 0 0 0 -0.7280 0.7521 5.7887 O 0 5 0 0 0 0 -2.1629 -1.4894 5.4987 F 0 0 0 0 0 0 -2.9978 -2.4997 1.1761 H 0 0 0 0 0 0 -3.3268 -2.8276 3.5877 H 0 0 0 0 0 0 -0.0795 0.5768 2.0008 H 0 0 0 0 0 0 -0.7093 0.0461 -0.1560 H 0 0 0 0 0 0 1.6256 -2.4480 -1.5187 H 0 0 0 0 0 0 3.1394 -4.1630 -0.5204 H 0 0 0 0 0 0 -1.7021 -4.2078 0.5554 H 0 0 0 0 0 0 -1.5236 -5.7630 2.4291 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 3 20 1 22 -1 31 -1 M END > ZINC03304035 > -10.9568 > 0.000136991 > 1 > ZINC03304035-358 $$$$ ZINC03306976 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 6.3302 -5.2954 -1.4235 C 0 0 0 0 0 0 7.4231 -6.1690 -1.5878 C 0 0 0 0 0 0 8.2509 -6.4767 -0.4911 C 0 0 0 0 0 0 7.9871 -5.9090 0.7703 C 0 0 0 0 0 0 6.8944 -5.0353 0.9363 C 0 0 0 0 0 0 6.0616 -4.7283 -0.1601 C 0 0 0 0 0 0 4.8861 -3.7853 0.0150 C 0 0 0 0 0 0 5.2758 -2.3200 -0.2311 C 0 0 0 0 0 0 4.1401 -1.4328 -0.0416 N 0 0 0 0 0 0 3.1863 -1.1673 -0.9378 C 0 0 0 0 0 0 3.1763 -1.7389 -2.0336 O 0 0 0 0 0 0 2.0424 -0.2489 -0.5391 C 0 0 0 0 0 0 2.1696 0.9238 0.2854 C 0 0 0 0 0 0 1.1033 1.7461 0.5003 N 0 0 0 0 0 0 -0.0664 1.4134 -0.0758 C 0 0 0 0 0 0 -0.1992 0.2588 -0.8688 C 0 0 0 0 0 0 0.8403 -0.5666 -1.1037 N 0 0 0 0 0 0 3.4495 1.3232 0.9816 C 0 0 0 0 0 0 3.8951 2.4806 0.8285 O 0 0 0 0 0 0 9.5879 -7.5485 -0.6928 Cl 0 0 0 0 0 0 5.6996 -5.0572 -2.2687 H 0 0 0 0 0 0 7.6277 -6.6014 -2.5557 H 0 0 0 0 0 0 8.6245 -6.1420 1.6101 H 0 0 0 0 0 0 6.6988 -4.5977 1.9051 H 0 0 0 0 0 0 4.4807 -3.8979 1.0214 H 0 0 0 0 0 0 4.0888 -4.0798 -0.6692 H 0 0 0 0 0 0 5.6821 -2.1926 -1.2360 H 0 0 0 0 0 0 6.0581 -2.0144 0.4644 H 0 0 0 0 0 0 4.1427 -0.8080 0.7871 H 0 0 0 0 0 0 -0.9049 2.0701 0.1009 H 0 0 0 0 0 0 -1.1441 0.0004 -1.3227 H 0 0 0 0 0 0 4.0279 0.4758 1.7037 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03306976 > 38.9443 > 0.000106758 > 1 > ZINC03306976-359 $$$$ ZINC03309035 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -7.5761 5.5059 1.6186 C 0 0 0 0 0 0 -7.7943 6.6692 2.3741 C 0 0 0 0 0 0 -7.7718 7.9262 1.7349 C 0 0 0 0 0 0 -7.5303 8.0481 0.3955 N 0 3 0 0 0 0 -7.3102 6.9129 -0.3510 C 0 0 0 0 0 0 -7.3419 5.6329 0.2403 C 0 0 0 0 0 0 -6.9080 7.0981 -2.0713 S 0 0 0 0 0 0 -5.2548 7.8748 -2.0455 C 0 0 0 0 0 0 -4.2629 7.1218 -1.1564 C 0 0 0 0 0 0 -3.4661 7.7481 -0.4625 O 0 0 0 0 0 0 -4.3240 5.7827 -1.2440 N 0 0 0 0 0 0 -3.9045 4.7924 -0.3177 C 0 0 0 0 0 0 -3.3558 5.0812 0.9548 C 0 0 0 0 0 0 -3.0825 4.0356 1.8598 C 0 0 0 0 0 0 -3.3496 2.6933 1.5143 C 0 0 0 0 0 0 -3.8686 2.4090 0.2339 C 0 0 0 0 0 0 -4.1444 3.4486 -0.6743 C 0 0 0 0 0 0 -3.1023 1.5828 2.4994 C 0 0 0 0 0 0 -2.6612 1.8729 3.6336 O 0 0 0 0 0 0 -7.5110 9.2224 -0.1338 O 0 5 0 0 0 0 -7.5628 4.5309 2.0897 H 0 0 0 0 0 0 -7.9619 6.6021 3.4399 H 0 0 0 0 0 0 -7.9187 8.8700 2.2373 H 0 0 0 0 0 0 -7.1439 4.7534 -0.3538 H 0 0 0 0 0 0 -5.3524 8.8976 -1.6793 H 0 0 0 0 0 0 -4.8608 7.9348 -3.0595 H 0 0 0 0 0 0 -4.9286 5.4501 -1.9778 H 0 0 0 0 0 0 -3.1613 6.0926 1.2759 H 0 0 0 0 0 0 -2.6801 4.2527 2.8392 H 0 0 0 0 0 0 -4.0663 1.3802 -0.0323 H 0 0 0 0 0 0 -4.5614 3.1958 -1.6371 H 0 0 0 0 0 0 -3.3663 0.4090 2.1544 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 3 4 1 20 -1 32 -1 M END > ZINC03309035 > 10.0116 > 0.000194417 > 1 > ZINC03309035-360 $$$$ ZINC03311569 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.1867 3.3453 -0.2585 C 0 0 0 0 0 0 1.1463 2.1892 0.5437 C 0 0 0 0 0 0 -0.0497 1.4562 0.6660 C 0 0 0 0 0 0 -1.2165 1.8770 -0.0099 C 0 0 0 0 0 0 -1.1665 3.0322 -0.8196 C 0 0 0 0 0 0 0.0298 3.7656 -0.9417 C 0 0 0 0 0 0 -2.5243 1.0998 0.1145 C 0 0 0 0 0 0 -2.9076 0.7551 1.5005 N 0 0 0 0 0 0 -2.5952 -0.4673 2.0085 C 0 0 0 0 0 0 -1.9939 -1.3363 1.3684 O 0 0 0 0 0 0 -3.0343 -0.7338 3.4206 C 0 0 0 0 0 0 -2.7906 -1.9753 4.0459 C 0 0 0 0 0 0 -3.2216 -2.1918 5.3699 C 0 0 0 0 0 0 -3.8971 -1.1753 6.0801 C 0 0 0 0 0 0 -4.1345 0.0644 5.4471 C 0 0 0 0 0 0 -3.7085 0.2929 4.1228 C 0 0 0 0 0 0 -3.9622 1.5358 3.5291 N 0 0 0 0 0 0 -3.5702 1.7156 2.3078 C 0 0 0 0 0 0 -3.9189 3.3569 1.6024 S 0 0 0 0 0 0 -4.3591 -1.4095 7.4929 C 0 0 0 0 0 0 -4.9573 -0.4871 8.0914 O 0 0 0 0 0 0 2.1046 3.9071 -0.3499 H 0 0 0 0 0 0 2.0328 1.8609 1.0669 H 0 0 0 0 0 0 -0.0578 0.5663 1.2791 H 0 0 0 0 0 0 -2.0486 3.3669 -1.3458 H 0 0 0 0 0 0 0.0591 4.6518 -1.5583 H 0 0 0 0 0 0 -3.3339 1.6240 -0.3928 H 0 0 0 0 0 0 -2.4072 0.1969 -0.4873 H 0 0 0 0 0 0 -2.2763 -2.7637 3.5163 H 0 0 0 0 0 0 -3.0411 -3.1394 5.8581 H 0 0 0 0 0 0 -4.6514 0.8367 5.9997 H 0 0 0 0 0 0 -4.4936 3.8515 2.7027 H 0 0 0 0 0 0 -4.1308 -2.5203 8.0226 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03311569 > 2.24229 > 0.00018891 > 1 > ZINC03311569-361 $$$$ ZINC03356133 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 3.1979 1.7926 -4.2094 C 0 0 0 0 0 0 2.7653 0.6389 -3.5286 C 0 0 0 0 0 0 2.2551 0.7356 -2.2190 C 0 0 0 0 0 0 2.1883 2.0035 -1.5895 C 0 0 0 0 0 0 2.6207 3.1566 -2.2757 C 0 0 0 0 0 0 3.1260 3.0595 -3.5913 C 0 0 0 0 0 0 3.5772 4.2885 -4.3280 C 0 0 0 0 0 0 3.5080 5.3926 -3.7469 O 0 0 0 0 0 0 1.5360 2.1916 0.0823 S 0 0 0 0 0 0 1.4682 3.6103 0.4657 O 0 0 0 0 0 0 2.1808 1.2224 0.9833 O 0 0 0 0 0 0 -0.1107 1.6678 0.0064 N 0 0 0 0 0 0 -1.0677 1.9240 -0.8964 C 0 0 0 0 0 0 -2.3800 1.4778 -0.6462 C 0 0 0 0 0 0 -3.3784 1.7461 -1.6010 C 0 0 0 0 0 0 -3.0346 2.4446 -2.7705 C 0 0 0 0 0 0 -1.6959 2.8464 -2.9341 C 0 0 0 0 0 0 -0.7397 2.5838 -2.0206 N 0 0 0 0 0 0 -4.2267 2.7934 -3.9683 Cl 0 0 0 0 0 0 1.7085 -0.7174 -1.4521 Cl 0 0 0 0 0 0 3.5855 1.7220 -5.2164 H 0 0 0 0 0 0 2.8200 -0.3212 -4.0182 H 0 0 0 0 0 0 2.5583 4.1257 -1.8011 H 0 0 0 0 0 0 -0.3783 1.1324 0.8102 H 0 0 0 0 0 0 -2.6288 0.9440 0.2581 H 0 0 0 0 0 0 -4.3949 1.4203 -1.4385 H 0 0 0 0 0 0 -1.3828 3.3834 -3.8175 H 0 0 0 0 0 0 4.0038 4.1583 -5.4966 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC03356133 > -47.4056 > 0.000102629 > 1 > ZINC03356133-362 $$$$ ZINC03408006 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -3.7372 5.9846 -5.6476 C 0 0 0 0 0 0 -2.9170 5.0871 -4.9086 C 0 0 0 0 0 0 -2.6542 5.6953 -3.7131 C 0 0 0 0 0 0 -3.2665 6.9164 -3.6623 O 0 0 0 0 0 0 -3.9183 7.0759 -4.8462 C 0 0 0 0 0 0 -1.8699 5.2800 -2.5100 C 0 0 0 0 0 0 -1.5784 6.4371 -1.6640 N 0 0 2 0 0 0 -1.4186 6.2282 0.0280 S 0 0 0 0 0 0 -2.5466 5.3960 0.4691 O 0 0 0 0 0 0 -1.2137 7.5692 0.5958 O 0 0 0 0 0 0 0.0992 5.2824 0.1760 C 0 0 0 0 0 0 1.2553 5.8817 0.7043 C 0 0 0 0 0 0 2.4500 5.1386 0.7626 C 0 0 0 0 0 0 2.5079 3.8113 0.2826 C 0 0 0 0 0 0 1.3333 3.2044 -0.2497 C 0 0 0 0 0 0 0.1348 3.9536 -0.2738 C 0 0 0 0 0 0 1.2857 1.8138 -0.8221 C 0 0 0 0 0 0 2.1302 0.9602 -0.4862 O 0 0 0 0 0 0 4.3291 2.9239 0.3597 Br 0 0 0 0 0 0 -4.1438 5.8469 -6.6387 H 0 0 0 0 0 0 -2.5585 4.1123 -5.2085 H 0 0 0 0 0 0 -4.4550 8.0072 -4.9546 H 0 0 0 0 0 0 -0.9373 4.7977 -2.8067 H 0 0 0 0 0 0 -2.4465 4.5434 -1.9487 H 0 0 0 0 0 0 -2.2129 7.2032 -1.8792 H 0 0 0 0 0 0 1.2226 6.9042 1.0489 H 0 0 0 0 0 0 3.3463 5.5916 1.1578 H 0 0 0 0 0 0 -0.7652 3.4994 -0.6600 H 0 0 0 0 0 0 0.3518 1.5526 -1.6159 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03408006 > -22.4303 > 7.33463e-05 > 1 > 7_R_8_6_25 > 7_R_8_6_25 > ZINC03408006-363 $$$$ ZINC03426819 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -2.0742 3.0730 3.5631 C 0 0 0 0 0 0 -1.1529 3.0857 2.4798 C 0 0 0 0 0 0 -1.7449 2.3932 1.4595 C 0 0 0 0 0 0 -2.9754 1.9516 1.8432 O 0 0 0 0 0 0 -3.1609 2.3723 3.1238 C 0 0 0 0 0 0 -1.3200 2.0194 0.0732 C 0 0 0 0 0 0 -0.0078 1.3449 0.0386 N 0 0 0 0 0 0 1.1273 2.0921 0.0100 C 0 0 0 0 0 0 1.1268 3.3276 -0.0024 O 0 0 0 0 0 0 2.4221 1.3313 -0.0369 C 0 0 0 0 0 0 3.6635 1.9952 -0.1348 C 0 0 0 0 0 0 4.8575 1.2485 -0.1835 C 0 0 0 0 0 0 4.8241 -0.1625 -0.1347 C 0 0 0 0 0 0 3.5774 -0.8179 -0.0343 C 0 0 0 0 0 0 2.3759 -0.0819 0.0146 C 0 0 0 0 0 0 1.1587 -0.7674 0.1194 N 0 0 0 0 0 0 0.0688 -0.0680 0.1385 C 0 0 0 0 0 0 -1.4723 -1.0164 0.3327 S 0 0 0 0 0 0 6.1002 -0.9581 -0.1890 C 0 0 0 0 0 0 6.0332 -2.2072 -0.1452 O 0 0 0 0 0 0 -1.9539 3.5181 4.5399 H 0 0 0 0 0 0 -0.1735 3.5433 2.4470 H 0 0 0 0 0 0 -4.1041 2.0914 3.5694 H 0 0 0 0 0 0 -1.2741 2.9317 -0.5239 H 0 0 0 0 0 0 -2.0993 1.4481 -0.4287 H 0 0 0 0 0 0 3.7063 3.0737 -0.1744 H 0 0 0 0 0 0 5.8140 1.7466 -0.2596 H 0 0 0 0 0 0 3.5627 -1.8983 0.0045 H 0 0 0 0 0 0 -0.8817 -2.2130 0.4007 H 0 0 0 0 0 0 7.1871 -0.3436 -0.2773 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03426819 > -10.3789 > 7.39217e-05 > 1 > ZINC03426819-364 $$$$ ZINC03434594 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.9442 4.3971 4.6132 C 0 0 0 0 0 0 -2.4027 3.2042 5.1362 C 0 0 0 0 0 0 -2.3634 2.0279 4.3538 C 0 0 0 0 0 0 -2.8932 2.0516 3.0469 C 0 0 0 0 0 0 -3.4111 3.2462 2.5181 C 0 0 0 0 0 0 -3.4415 4.4216 3.2947 C 0 0 0 0 0 0 -3.9709 3.2979 0.8158 S 0 0 0 0 0 0 -4.7958 4.4978 0.6053 O 0 0 0 0 0 0 -4.4291 1.9728 0.3735 O 0 0 0 0 0 0 -2.5269 3.6170 -0.0626 N 0 0 0 0 0 0 -1.3162 3.0505 0.0915 C 0 0 0 0 0 0 -1.1457 1.6663 0.2773 C 0 0 0 0 0 0 0.1536 1.1551 0.4441 C 0 0 0 0 0 0 1.2591 1.9251 0.3721 N 0 0 0 0 0 0 1.0925 3.2489 0.1881 C 0 0 0 0 0 0 -0.1662 3.8626 0.0357 C 0 0 0 0 0 0 -0.2873 5.5708 -0.2121 Cl 0 0 0 0 0 0 -1.7451 0.7689 4.8889 C 0 0 0 0 0 0 -1.6423 -0.2122 4.1195 O 0 0 0 0 0 0 -2.9630 5.2891 5.2213 H 0 0 0 0 0 0 -2.0006 3.1764 6.1399 H 0 0 0 0 0 0 -2.8754 1.1526 2.4484 H 0 0 0 0 0 0 -3.8413 5.3322 2.8747 H 0 0 0 0 0 0 -2.4665 4.5924 -0.3053 H 0 0 0 0 0 0 -1.9899 0.9926 0.3188 H 0 0 0 0 0 0 0.3106 0.0986 0.6051 H 0 0 0 0 0 0 1.9956 3.8399 0.1481 H 0 0 0 0 0 0 -1.3405 0.7565 6.0718 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03434594 > -52.5064 > 7.77853e-05 > 1 > ZINC03434594-365 $$$$ ZINC03434994 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 10.4813 -2.5623 6.3683 C 0 0 0 0 0 0 11.1746 -2.6258 5.1498 C 0 0 0 0 0 0 10.4695 -2.4764 3.9432 C 0 0 0 0 0 0 9.0742 -2.2624 3.9300 C 0 0 0 0 0 0 8.3572 -2.1758 5.1680 C 0 0 0 0 0 0 9.0918 -2.3404 6.3689 C 0 0 0 0 0 0 6.8691 -1.9184 5.3032 C 0 0 0 0 0 0 6.1957 -1.4835 4.3437 O 0 0 0 0 0 0 8.3470 -2.1408 2.3141 S 0 0 0 0 0 0 7.1701 -3.5235 2.1952 C 0 0 0 0 0 0 5.8850 -3.1514 1.4587 C 0 0 0 0 0 0 5.5905 -3.7446 0.4179 O 0 0 0 0 0 0 5.1477 -2.1886 2.0332 N 0 0 0 0 0 0 3.9123 -1.6081 1.6434 C 0 0 0 0 0 0 3.3161 -1.7958 0.3629 C 0 0 0 0 0 0 2.0867 -1.1780 0.0387 C 0 0 0 0 0 0 1.4788 -0.3735 1.0140 C 0 0 0 0 0 0 2.0531 -0.1806 2.2529 C 0 0 0 0 0 0 3.2734 -0.7825 2.6001 C 0 0 0 0 0 0 1.2640 0.6383 2.9950 O 0 0 0 0 0 0 0.1668 0.9554 2.1811 C 0 0 0 0 0 0 0.3122 0.3168 0.9385 O 0 0 0 0 0 0 11.0069 -2.6778 7.3043 H 0 0 0 0 0 0 12.2410 -2.7919 5.1380 H 0 0 0 0 0 0 11.0027 -2.5334 3.0063 H 0 0 0 0 0 0 8.5685 -2.2845 7.3132 H 0 0 0 0 0 0 6.9050 -3.8714 3.1932 H 0 0 0 0 0 0 7.6559 -4.3589 1.6927 H 0 0 0 0 0 0 5.5412 -1.8523 2.9360 H 0 0 0 0 0 0 3.7912 -2.4061 -0.3888 H 0 0 0 0 0 0 1.6315 -1.3183 -0.9292 H 0 0 0 0 0 0 3.7145 -0.6218 3.5758 H 0 0 0 0 0 0 0.1240 2.0351 2.0359 H 0 0 0 0 0 0 -0.7506 0.6161 2.6626 H 0 0 0 0 0 0 6.3232 -2.1567 6.4032 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 22 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 33 1 0 0 0 21 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03434994 > 16.7633 > 0.000138221 > 1 > ZINC03434994-366 $$$$ ZINC03454491 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -2.1084 -4.7394 2.6808 C 0 0 0 0 0 0 -2.4884 -5.4410 3.8429 C 0 0 0 0 0 0 -1.9968 -5.0559 5.1096 C 0 0 0 0 0 0 -1.1153 -3.9565 5.1958 C 0 0 0 0 0 0 -0.7327 -3.2519 4.0371 C 0 0 0 0 0 0 -1.2298 -3.6400 2.7754 C 0 0 0 0 0 0 -0.8148 -2.8777 1.5358 C 0 0 0 0 0 0 0.6307 -2.9304 1.3390 N 0 0 2 0 0 0 1.3012 -2.4067 -0.1442 S 0 0 0 0 0 0 0.4263 -2.8855 -1.2231 O 0 0 0 0 0 0 2.7228 -2.7794 -0.1174 O 0 0 0 0 0 0 1.1744 -0.6201 -0.0261 C 0 0 0 0 0 0 2.2930 0.0985 0.4443 C 0 0 0 0 0 0 2.2358 1.5025 0.5452 C 0 0 0 0 0 0 1.0606 2.1845 0.1755 C 0 0 0 0 0 0 -0.0587 1.4646 -0.2910 C 0 0 0 0 0 0 -0.0083 0.0598 -0.3927 C 0 0 0 0 0 0 -1.1008 -0.6128 -0.8289 F 0 0 0 0 0 0 -1.1873 2.1269 -0.6416 F 0 0 0 0 0 0 1.0098 3.5342 0.2705 F 0 0 0 0 0 0 -2.4059 -5.8057 6.3494 C 0 0 0 0 0 0 -1.9488 -5.4336 7.4537 O 0 0 0 0 0 0 -2.4979 -5.0554 1.7248 H 0 0 0 0 0 0 -3.1621 -6.2842 3.7799 H 0 0 0 0 0 0 -0.7390 -3.6644 6.1662 H 0 0 0 0 0 0 -0.0562 -2.4151 4.1241 H 0 0 0 0 0 0 -1.1395 -1.8411 1.6248 H 0 0 0 0 0 0 -1.3160 -3.2962 0.6612 H 0 0 0 0 0 0 1.0234 -3.8217 1.6395 H 0 0 0 0 0 0 3.1898 -0.4344 0.7270 H 0 0 0 0 0 0 3.0899 2.0573 0.9058 H 0 0 0 0 0 0 -3.1895 -6.7748 6.2340 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03454491 > -14.275 > 0.000106229 > 1 > 8_R_9_7_29 > 8_R_9_7_29 > ZINC03454491-367 $$$$ ZINC03582328 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -1.1671 1.6523 0.0145 C 0 0 0 0 0 0 0.1249 1.0971 0.0173 C 0 0 0 0 0 0 1.2478 1.9443 0.0233 C 0 0 0 0 0 0 1.0720 3.3408 0.0266 C 0 0 0 0 0 0 -0.2299 3.9359 0.0241 C 0 0 0 0 0 0 -1.3326 3.0510 0.0179 C 0 0 0 0 0 0 -0.1692 5.3746 0.0286 C 0 0 0 0 0 0 1.1218 5.8449 0.0338 C 0 0 0 0 0 0 2.3210 4.5774 0.0335 S 0 0 0 0 0 0 1.5336 7.2516 0.0393 C 0 0 0 0 0 0 2.8774 7.6163 0.0054 N 0 0 0 0 0 0 3.5701 6.8920 -0.0155 H 0 0 0 0 0 0 3.3232 8.8810 -0.0117 C 0 0 0 0 0 0 4.5311 9.1246 -0.0511 O 0 0 0 0 0 0 2.2916 9.9087 0.0151 C 0 0 0 0 0 0 0.9754 9.5540 0.0758 C 0 0 0 0 0 0 0.6423 8.1854 0.0742 N 0 0 0 0 0 0 -0.2550 10.5484 0.0869 C 0 0 0 0 0 0 -0.0546 11.7188 0.4790 O 0 0 0 0 0 0 2.7505 11.1654 -0.0358 O 0 0 0 0 0 0 -2.0342 1.0071 0.0096 H 0 0 0 0 0 0 0.2530 0.0236 0.0147 H 0 0 0 0 0 0 2.2457 1.5327 0.0253 H 0 0 0 0 0 0 -2.3270 3.4713 0.0155 H 0 0 0 0 0 0 -1.0279 6.0339 0.0264 H 0 0 0 0 0 0 3.6926 11.0816 -0.0511 H 0 0 0 0 0 0 -1.3526 10.0690 -0.2840 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 20 26 1 0 0 0 M CHG 1 27 -1 M END > ZINC03582328 > -22.0233 > 0.000169782 > 1 > ZINC03582328-368 $$$$ ZINC03582328 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -1.2025 1.7100 -0.0779 C 0 0 0 0 0 0 0.0628 1.1203 0.0915 C 0 0 0 0 0 0 1.2045 1.9365 0.1861 C 0 0 0 0 0 0 1.0740 3.3358 0.1112 C 0 0 0 0 0 0 -0.1985 3.9657 -0.0607 C 0 0 0 0 0 0 -1.3225 3.1115 -0.1523 C 0 0 0 0 0 0 -0.0970 5.4027 -0.1124 C 0 0 0 0 0 0 1.2012 5.8378 0.0236 C 0 0 0 0 0 0 2.3522 4.5362 0.2032 S 0 0 0 0 0 0 1.6502 7.2344 0.0102 C 0 0 0 0 0 0 2.9142 7.5304 -0.1126 N 0 0 0 0 0 0 -0.3285 8.1868 0.2551 H 0 0 0 0 0 0 3.3360 8.8707 -0.1253 C 0 0 0 0 0 0 4.5279 9.1618 -0.2375 O 0 0 0 0 0 0 2.3134 9.9227 -0.0032 C 0 0 0 0 0 0 1.0196 9.5525 0.1271 C 0 0 0 0 0 0 0.6940 8.2229 0.1434 N 0 0 0 0 0 0 -0.3186 10.3558 0.2744 C 0 0 0 0 0 0 -0.2774 11.6013 0.2917 O 0 0 0 0 0 0 2.7297 11.1954 -0.0296 O 0 0 0 0 0 0 -2.0838 1.0887 -0.1508 H 0 0 0 0 0 0 0.1572 0.0450 0.1490 H 0 0 0 0 0 0 2.1843 1.5027 0.3162 H 0 0 0 0 0 0 -2.2970 3.5568 -0.2816 H 0 0 0 0 0 0 -0.9418 6.0614 -0.2421 H 0 0 0 0 0 0 3.6675 11.1582 -0.1269 H 0 0 0 0 0 0 -1.3355 9.6151 0.3607 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 17 1 0 0 0 10 11 2 0 0 0 11 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 20 26 1 0 0 0 M CHG 1 27 -1 M END > ZINC03582328 > -26.7509 > 0.000140461 > 1 > ZINC03582328-369 $$$$ ZINC03582328 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -1.2192 1.7195 -0.0216 C 0 0 0 0 0 0 0.0502 1.1170 0.0333 C 0 0 0 0 0 0 1.2028 1.9226 0.0717 C 0 0 0 0 0 0 1.0790 3.3244 0.0549 C 0 0 0 0 0 0 -0.1986 3.9675 -0.0007 C 0 0 0 0 0 0 -1.3327 3.1233 -0.0380 C 0 0 0 0 0 0 -0.0891 5.4018 -0.0086 C 0 0 0 0 0 0 1.2184 5.8240 0.0391 C 0 0 0 0 0 0 2.3726 4.5132 0.0955 S 0 0 0 0 0 0 1.6717 7.2181 0.0450 C 0 0 0 0 0 0 2.9786 7.4584 0.0942 N 0 0 0 0 0 0 4.5104 10.0527 0.1322 H 0 0 0 0 0 0 3.3359 8.7433 0.0973 C 0 0 0 0 0 0 4.6366 9.1077 0.1452 O 0 0 0 0 0 0 2.4349 9.7919 0.0530 C 0 0 0 0 0 0 1.0643 9.4325 0.0023 C 0 0 0 0 0 0 0.7133 8.1293 -0.0004 N 0 0 0 0 0 0 -0.0179 10.4951 -0.0492 C 0 0 0 0 0 0 0.3464 11.7005 -0.0452 O 0 0 0 0 0 0 2.8943 11.0860 0.0600 O 0 0 0 0 0 0 -2.1088 1.1064 -0.0513 H 0 0 0 0 0 0 0.1394 0.0397 0.0460 H 0 0 0 0 0 0 2.1855 1.4779 0.1140 H 0 0 0 0 0 0 -2.3099 3.5798 -0.0802 H 0 0 0 0 0 0 -0.9164 6.0971 -0.0470 H 0 0 0 0 0 0 2.0884 11.6315 0.0237 H 0 0 0 0 0 0 -1.2265 10.1670 -0.0939 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 17 2 0 0 0 10 11 1 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 20 26 1 0 0 0 M CHG 1 27 -1 M END > ZINC03582328 > -88.466 > 5.96384e-05 > 1 > ZINC03582328-370 $$$$ ZINC03583439 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.2468 8.2105 -0.0765 C 0 0 0 0 0 0 -1.0919 7.5066 0.0260 C 0 0 0 0 0 0 -1.1487 6.0968 -0.0034 C 0 0 0 0 0 0 -2.3877 5.4207 0.0905 C 0 0 0 0 0 0 -3.5758 6.1770 0.2205 C 0 0 0 0 0 0 -3.5205 7.5847 0.2500 C 0 0 0 0 0 0 -2.2841 8.2502 0.1523 C 0 0 0 0 0 0 -2.2430 10.2711 0.1971 Br 0 0 0 0 0 0 -2.4305 3.9217 0.0583 C 0 0 0 0 0 0 -3.6389 3.2330 -0.0618 N 0 0 0 0 0 0 -4.4917 3.7527 -0.1276 H 0 0 0 0 0 0 -3.7581 1.8980 -0.1191 C 0 0 0 0 0 0 -4.8658 1.3694 -0.2326 O 0 0 0 0 0 0 -2.5092 1.1548 -0.0456 C 0 0 0 0 0 0 -1.3279 1.8209 0.0957 C 0 0 0 0 0 0 -1.3431 3.2282 0.1315 N 0 0 0 0 0 0 0.1061 1.1592 0.1553 C 0 0 0 0 0 0 0.1857 -0.0169 0.5726 O 0 0 0 0 0 0 -2.6381 -0.1743 -0.1437 O 0 0 0 0 0 0 0.4234 8.8188 0.8107 H 0 0 0 0 0 0 1.0661 7.4961 -0.1656 H 0 0 0 0 0 0 0.2671 8.8604 -0.9514 H 0 0 0 0 0 0 -0.2351 5.5229 -0.0994 H 0 0 0 0 0 0 -4.5358 5.6920 0.3059 H 0 0 0 0 0 0 -4.4280 8.1608 0.3504 H 0 0 0 0 0 0 -3.5691 -0.3267 -0.2123 H 0 0 0 0 0 0 1.0613 1.8869 -0.2051 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 19 26 1 0 0 0 M CHG 1 27 -1 M END > ZINC03583439 > -9.68104 > 0.000116427 > 1 > ZINC03583439-371 $$$$ ZINC03583439 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.2036 8.1689 -0.4364 C 0 0 0 0 0 0 -1.1073 7.4711 -0.1329 C 0 0 0 0 0 0 -1.1951 6.0654 -0.2266 C 0 0 0 0 0 0 -2.4104 5.4040 0.0578 C 0 0 0 0 0 0 -3.5420 6.1591 0.4355 C 0 0 0 0 0 0 -3.4571 7.5621 0.5278 C 0 0 0 0 0 0 -2.2441 8.2184 0.2451 C 0 0 0 0 0 0 -2.1535 10.2336 0.3851 Br 0 0 0 0 0 0 -2.4912 3.9163 -0.0394 C 0 0 0 0 0 0 -3.6125 3.3485 -0.3892 N 0 0 0 0 0 0 -0.4250 3.4176 0.5816 H 0 0 0 0 0 0 -3.7088 1.9494 -0.4787 C 0 0 0 0 0 0 -4.7638 1.4041 -0.8060 O 0 0 0 0 0 0 -2.5118 1.1501 -0.1723 C 0 0 0 0 0 0 -1.3830 1.7952 0.1984 C 0 0 0 0 0 0 -1.3775 3.1623 0.2808 N 0 0 0 0 0 0 0.0540 1.3040 0.5865 C 0 0 0 0 0 0 0.2934 0.0811 0.5931 O 0 0 0 0 0 0 -2.6128 -0.1810 -0.2813 O 0 0 0 0 0 0 0.5423 8.7308 0.4343 H 0 0 0 0 0 0 0.9834 7.4547 -0.7025 H 0 0 0 0 0 0 0.0792 8.8624 -1.2682 H 0 0 0 0 0 0 -0.3295 5.4875 -0.5198 H 0 0 0 0 0 0 -4.4741 5.6583 0.6548 H 0 0 0 0 0 0 -4.3235 8.1372 0.8167 H 0 0 0 0 0 0 -3.5003 -0.3522 -0.5521 H 0 0 0 0 0 0 0.8441 2.2481 0.8576 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 19 26 1 0 0 0 M CHG 1 27 -1 M END > ZINC03583439 > -17.9169 > 8.9086e-05 > 1 > ZINC03583439-372 $$$$ ZINC03583439 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.2685 8.1365 -0.0491 C 0 0 0 0 0 0 -1.0910 7.4692 0.0138 C 0 0 0 0 0 0 -1.1847 6.0606 -0.0042 C 0 0 0 0 0 0 -2.4420 5.4097 0.0534 C 0 0 0 0 0 0 -3.6095 6.2078 0.1299 C 0 0 0 0 0 0 -3.5213 7.6139 0.1482 C 0 0 0 0 0 0 -2.2659 8.2460 0.0904 C 0 0 0 0 0 0 -2.1703 10.2656 0.1184 Br 0 0 0 0 0 0 -2.5311 3.9268 0.0339 C 0 0 0 0 0 0 -3.7470 3.3845 0.0910 N 0 0 0 0 0 0 -4.6505 0.5083 0.0928 H 0 0 0 0 0 0 -3.8019 2.0518 0.0721 C 0 0 0 0 0 0 -4.9853 1.4007 0.1257 O 0 0 0 0 0 0 -2.6866 1.2392 -0.0019 C 0 0 0 0 0 0 -1.4367 1.9046 -0.0588 C 0 0 0 0 0 0 -1.3946 3.2536 -0.0389 N 0 0 0 0 0 0 -0.1407 1.1208 -0.1421 C 0 0 0 0 0 0 -0.2186 -0.1357 -0.1585 O 0 0 0 0 0 0 -2.8375 -0.1254 -0.0161 O 0 0 0 0 0 0 0.4308 8.7484 0.8383 H 0 0 0 0 0 0 1.0711 7.4002 -0.1047 H 0 0 0 0 0 0 0.3348 8.7775 -0.9283 H 0 0 0 0 0 0 -0.2827 5.4658 -0.0630 H 0 0 0 0 0 0 -4.5814 5.7381 0.1750 H 0 0 0 0 0 0 -4.4192 8.2102 0.2068 H 0 0 0 0 0 0 -1.9290 -0.4722 -0.0711 H 0 0 0 0 0 0 0.9587 1.7196 -0.1920 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 19 26 1 0 0 0 M CHG 1 27 -1 M END > ZINC03583439 > -72.9894 > 4.77122e-05 > 1 > ZINC03583439-373 $$$$ ZINC03583473 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -3.5699 6.1863 0.1867 C 0 0 0 0 0 0 -3.5161 7.5950 0.1946 C 0 0 0 0 0 0 -2.2800 8.2567 0.0710 C 0 0 0 0 0 0 -1.0941 7.5111 -0.0590 C 0 0 0 0 0 0 -1.1447 6.1030 -0.0669 C 0 0 0 0 0 0 -2.3825 5.4278 0.0529 C 0 0 0 0 0 0 -2.4256 3.9286 0.0441 C 0 0 0 0 0 0 -3.6354 3.2378 -0.0476 N 0 0 0 0 0 0 -4.4897 3.7556 -0.1089 H 0 0 0 0 0 0 -3.7546 1.9021 -0.0825 C 0 0 0 0 0 0 -4.8635 1.3715 -0.1716 O 0 0 0 0 0 0 -2.5043 1.1606 -0.0157 C 0 0 0 0 0 0 -1.3216 1.8294 0.0982 C 0 0 0 0 0 0 -1.3368 3.2372 0.1121 N 0 0 0 0 0 0 0.1133 1.1690 0.1471 C 0 0 0 0 0 0 0.1997 0.0009 0.5851 O 0 0 0 0 0 0 -2.6336 -0.1699 -0.0913 O 0 0 0 0 0 0 -2.2132 10.2750 0.0823 Br 0 0 0 0 0 0 -4.5284 5.7020 0.2916 H 0 0 0 0 0 0 -4.4224 8.1728 0.2980 H 0 0 0 0 0 0 -0.1441 8.0161 -0.1518 H 0 0 0 0 0 0 -0.2265 5.5371 -0.1664 H 0 0 0 0 0 0 -3.5654 -0.3241 -0.1438 H 0 0 0 0 0 0 1.0620 1.8903 -0.2416 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 17 23 1 0 0 0 M CHG 1 24 -1 M END > ZINC03583473 > -9.4411 > 0.000160999 > 1 > ZINC03583473-374 $$$$ ZINC03583473 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -3.5183 6.1734 -0.3392 C 0 0 0 0 0 0 -3.4343 7.5800 -0.3625 C 0 0 0 0 0 0 -2.2491 8.2215 0.0444 C 0 0 0 0 0 0 -1.1469 7.4588 0.4750 C 0 0 0 0 0 0 -1.2288 6.0521 0.4998 C 0 0 0 0 0 0 -2.4156 5.4027 0.0921 C 0 0 0 0 0 0 -2.4983 3.9123 0.1168 C 0 0 0 0 0 0 -3.6408 3.3303 0.3575 N 0 0 0 0 0 0 -0.3904 3.4391 -0.3738 H 0 0 0 0 0 0 -3.7401 1.9287 0.3762 C 0 0 0 0 0 0 -4.8147 1.3702 0.6019 O 0 0 0 0 0 0 -2.5226 1.1430 0.1195 C 0 0 0 0 0 0 -1.3712 1.8034 -0.1374 C 0 0 0 0 0 0 -1.3620 3.1728 -0.1533 N 0 0 0 0 0 0 0.0905 1.3291 -0.4454 C 0 0 0 0 0 0 0.3323 0.1076 -0.4924 O 0 0 0 0 0 0 -2.6288 -0.1916 0.1565 O 0 0 0 0 0 0 -2.1320 10.2376 0.0122 Br 0 0 0 0 0 0 -4.4280 5.6814 -0.6526 H 0 0 0 0 0 0 -4.2780 8.1668 -0.6924 H 0 0 0 0 0 0 -0.2385 7.9522 0.7864 H 0 0 0 0 0 0 -0.3804 5.4718 0.8351 H 0 0 0 0 0 0 -3.5332 -0.3744 0.3540 H 0 0 0 0 0 0 0.8953 2.2842 -0.6161 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 17 23 1 0 0 0 M CHG 1 24 -1 M END > ZINC03583473 > -17.8802 > 0.000107772 > 1 > ZINC03583473-375 $$$$ ZINC03583473 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -3.5930 6.2102 0.0997 C 0 0 0 0 0 0 -3.5006 7.6169 0.1025 C 0 0 0 0 0 0 -2.2416 8.2406 0.0344 C 0 0 0 0 0 0 -1.0750 7.4581 -0.0365 C 0 0 0 0 0 0 -1.1681 6.0517 -0.0393 C 0 0 0 0 0 0 -2.4282 5.4062 0.0288 C 0 0 0 0 0 0 -2.5234 3.9236 0.0257 C 0 0 0 0 0 0 -3.7412 3.3872 0.0920 N 0 0 0 0 0 0 -4.6562 0.5146 0.1276 H 0 0 0 0 0 0 -3.8013 2.0545 0.0878 C 0 0 0 0 0 0 -4.9871 1.4087 0.1516 O 0 0 0 0 0 0 -2.6892 1.2370 0.0197 C 0 0 0 0 0 0 -1.4369 1.8970 -0.0478 C 0 0 0 0 0 0 -1.3895 3.2462 -0.0427 N 0 0 0 0 0 0 -0.1442 1.1073 -0.1259 C 0 0 0 0 0 0 -0.2270 -0.1490 -0.1284 O 0 0 0 0 0 0 -2.8454 -0.1271 0.0208 O 0 0 0 0 0 0 -2.1117 10.2562 0.0386 Br 0 0 0 0 0 0 -4.5666 5.7444 0.1525 H 0 0 0 0 0 0 -4.3958 8.2178 0.1570 H 0 0 0 0 0 0 -0.1072 7.9340 -0.0889 H 0 0 0 0 0 0 -0.2627 5.4616 -0.0942 H 0 0 0 0 0 0 -1.9384 -0.4781 -0.0328 H 0 0 0 0 0 0 0.9570 1.7016 -0.1852 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 14 2 0 0 0 7 8 1 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 17 23 1 0 0 0 M CHG 1 24 -1 M END > ZINC03583473 > -72.5877 > 8.60103e-05 > 1 > ZINC03583473-376 $$$$ ZINC03586994 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.6013 3.1823 1.2161 C 0 0 0 0 0 0 -0.5378 4.0021 1.2373 C 0 0 0 0 0 0 -1.8135 3.4234 1.0777 C 0 0 0 0 0 0 -1.9803 2.0780 0.8977 N 0 3 0 0 0 0 -0.8713 1.2658 0.8935 C 0 0 0 0 0 0 0.4277 1.7998 1.0424 C 0 0 0 0 0 0 -1.0677 -0.4892 0.5509 S 0 0 0 0 0 0 -2.0263 -1.0820 1.4981 O 0 0 0 0 0 0 0.2817 -1.0776 0.4762 O 0 0 0 0 0 0 -1.7937 -0.5416 -1.1398 C 0 0 0 0 0 0 -1.0658 0.4301 -2.0541 C 0 0 0 0 0 0 -1.6864 1.6417 -2.4283 C 0 0 0 0 0 0 -0.9776 2.5944 -3.1848 C 0 0 0 0 0 0 0.3534 2.3490 -3.5851 C 0 0 0 0 0 0 0.9549 1.1187 -3.2415 C 0 0 0 0 0 0 0.2515 0.1618 -2.4835 C 0 0 0 0 0 0 1.1238 3.3905 -4.3517 C 0 0 0 0 0 0 2.3034 3.1398 -4.6864 O 0 0 0 0 0 0 -3.1730 1.6270 0.7128 O 0 5 0 0 0 0 1.5930 3.6074 1.2975 H 0 0 0 0 0 0 -0.4368 5.0730 1.3407 H 0 0 0 0 0 0 -2.7352 3.9849 1.0499 H 0 0 0 0 0 0 1.2811 1.1397 0.9789 H 0 0 0 0 0 0 -1.7329 -1.5635 -1.5034 H 0 0 0 0 0 0 -2.8431 -0.2682 -1.0392 H 0 0 0 0 0 0 -2.6940 1.8713 -2.1115 H 0 0 0 0 0 0 -1.4388 3.5343 -3.4536 H 0 0 0 0 0 0 1.9727 0.9306 -3.5532 H 0 0 0 0 0 0 0.7485 -0.7573 -2.2081 H 0 0 0 0 0 0 0.5639 4.4791 -4.6132 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 M CHG 3 4 1 19 -1 30 -1 M END > ZINC03586994 > 15.2199 > 0.000165379 > 1 > ZINC03586994-377 $$$$ ZINC03596903 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -3.7166 1.9163 0.0104 C 0 0 0 0 0 0 -2.4916 1.2181 -0.0034 C 0 0 0 0 0 0 -1.2669 1.9177 0.0095 C 0 0 0 0 0 0 -1.2912 3.3275 0.0363 C 0 0 0 0 0 0 -2.5172 4.0230 0.0500 C 0 0 0 0 0 0 -3.7513 3.3305 0.0372 C 0 0 0 0 0 0 -5.0375 4.0632 0.0523 C 0 0 0 0 0 0 -6.2483 3.4301 0.0484 N 0 0 0 0 0 0 -7.1350 4.3735 0.0682 N 0 0 0 0 0 0 -6.4403 5.5332 0.0821 N 0 0 3 0 0 0 -5.1023 5.3860 0.0684 N 0 0 0 0 0 0 -7.0847 6.8313 0.1120 C 0 0 0 0 0 0 -7.3152 7.3346 1.4769 C 0 0 0 0 0 0 -7.4933 7.7397 2.6151 C 0 0 0 0 0 0 -7.7702 8.3873 4.4900 I 0 0 0 0 0 0 0.0421 1.1741 -0.0049 C 0 0 0 0 0 0 0.0212 -0.0770 -0.0286 O 0 0 0 0 0 0 -4.6374 1.3528 0.0002 H 0 0 0 0 0 0 -2.4756 0.1374 -0.0238 H 0 0 0 0 0 0 -0.3539 3.8661 0.0464 H 0 0 0 0 0 0 -2.5035 5.1022 0.0711 H 0 0 0 0 0 0 -6.4652 7.5489 -0.4261 H 0 0 0 0 0 0 -8.0425 6.7661 -0.4042 H 0 0 0 0 0 0 1.1061 1.8330 0.0075 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 3 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 24 1 0 0 0 M CHG 1 24 -1 M END > ZINC03596903 > 12.1652 > 8.29487e-05 > 1 > ZINC03596903-378 $$$$ ZINC03623748 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.2143 0.4661 2.5924 C 0 0 0 0 0 0 0.7977 -0.4619 1.4605 C 0 0 0 0 0 0 1.0855 -1.8395 1.5650 C 0 0 0 0 0 0 0.7276 -2.7250 0.5311 C 0 0 0 0 0 0 0.0810 -2.2373 -0.6192 C 0 0 0 0 0 0 -0.2103 -0.8647 -0.7310 C 0 0 0 0 0 0 0.1367 0.0281 0.3054 C 0 0 0 0 0 0 -0.1853 1.5032 0.1388 C 0 0 0 0 0 0 0.9512 2.2367 -0.4092 N 0 0 2 0 0 0 0.7420 3.8230 -1.0299 S 0 0 0 0 0 0 2.0131 4.1801 -1.6765 O 0 0 0 0 0 0 -0.5066 3.7940 -1.8072 O 0 0 0 0 0 0 0.5021 4.8527 0.4287 C 0 0 0 0 0 0 0.8538 4.3560 1.6992 C 0 0 0 0 0 0 0.6090 5.1159 2.8611 C 0 0 0 0 0 0 0.0416 6.4026 2.7347 C 0 0 0 0 0 0 -0.2887 6.9148 1.4634 C 0 0 0 0 0 0 -0.0665 6.1402 0.3070 C 0 0 0 0 0 0 -0.4040 6.6524 -0.9022 F 0 0 0 0 0 0 0.9351 4.5457 4.2113 C 0 0 0 0 0 0 1.3621 3.3712 4.2688 O 0 0 0 0 0 0 0.3577 0.9915 3.0161 H 0 0 0 0 0 0 1.6920 -0.0774 3.4072 H 0 0 0 0 0 0 1.9276 1.2108 2.2395 H 0 0 0 0 0 0 1.5870 -2.2215 2.4425 H 0 0 0 0 0 0 0.9535 -3.7772 0.6211 H 0 0 0 0 0 0 -0.1903 -2.9141 -1.4158 H 0 0 0 0 0 0 -0.7029 -0.4953 -1.6189 H 0 0 0 0 0 0 -1.0372 1.6081 -0.5344 H 0 0 0 0 0 0 -0.4978 1.9461 1.0844 H 0 0 0 0 0 0 1.6038 1.6745 -0.9489 H 0 0 0 0 0 0 1.3064 3.3835 1.8043 H 0 0 0 0 0 0 -0.1398 6.9853 3.6275 H 0 0 0 0 0 0 -0.7222 7.8990 1.3757 H 0 0 0 0 0 0 0.7505 5.2584 5.2209 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03623748 > -21.1936 > 8.35473e-05 > 1 > 9_R_10_8_31 > 9_R_10_8_31 > ZINC03623748-379 $$$$ ZINC03634112 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -7.0023 5.3089 -0.0814 C 0 0 0 0 0 0 -6.5994 4.1523 0.6077 C 0 0 0 0 0 0 -5.2299 3.8746 0.7628 C 0 0 0 0 0 0 -4.2525 4.7397 0.2258 C 0 0 0 0 0 0 -4.6481 5.9433 -0.4294 C 0 0 0 0 0 0 -6.0319 6.1936 -0.5897 C 0 0 0 0 0 0 -3.6738 7.0095 -0.9483 C 0 0 0 0 0 0 -4.2228 8.2187 -0.7989 F 0 0 0 0 0 0 -2.5109 7.0397 -0.2969 F 0 0 0 0 0 0 -3.4499 6.8371 -2.2507 F 0 0 0 0 0 0 -2.9111 4.3436 0.4204 N 0 0 0 0 0 0 -2.0355 4.0244 -0.5417 C 0 0 0 0 0 0 -2.2158 4.2526 -1.7387 O 0 0 0 0 0 0 -0.7510 3.3861 -0.0175 C 0 0 2 0 0 0 -0.3364 4.0778 0.7194 H 0 0 0 0 0 0 0.3552 3.0254 -1.0368 C 0 0 1 0 0 0 0.4448 3.6676 -1.9136 H 0 0 0 0 0 0 1.6404 2.8007 -0.2732 C 0 0 0 0 0 0 1.4758 1.6549 0.3811 C 0 0 0 0 0 0 0.1036 1.1468 -0.0065 C 0 0 1 0 0 0 -0.0246 0.0656 0.0481 H 0 0 0 0 0 0 -1.0420 1.9917 0.5921 C 0 0 1 0 0 0 -1.9863 1.5860 0.2267 H 0 0 0 0 0 0 -1.1481 2.0618 2.1160 C 0 0 0 0 0 0 -1.8893 2.9747 2.5548 O 0 0 0 0 0 0 -0.0183 1.6779 -1.3288 O 0 0 0 0 0 0 -8.0528 5.5245 -0.2097 H 0 0 0 0 0 0 -7.3345 3.4727 1.0136 H 0 0 0 0 0 0 -4.9209 2.9795 1.2870 H 0 0 0 0 0 0 -6.3502 7.0890 -1.1018 H 0 0 0 0 0 0 -2.6486 3.9516 1.3390 H 0 0 0 0 0 0 2.4672 3.4916 -0.2216 H 0 0 0 0 0 0 2.1284 1.1787 1.0973 H 0 0 0 0 0 0 -0.5632 1.2023 2.8062 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 29 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 30 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 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 22 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 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 20 22 1 0 0 0 20 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 2 0 0 0 24 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03634112 > 14_S_12_16_22_15 > 16_R_26_14_18_17 > 20_S_26_22_19_21 > 22_S_24_20_14_23 > 32.107 > 0.000156999 > 1 > 14_S_12_16_22_15 > 16_R_26_14_18_17 > 20_S_26_22_19_21 > 22_S_24_20_14_23 > 14_S_12_16_22_15 > 16_R_26_14_18_17 > 20_S_26_22_19_21 > 22_S_24_20_14_23 > ZINC03634112-380 $$$$ ZINC03644698 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.4041 4.2023 0.9687 C 0 0 0 0 0 0 -1.2581 3.6498 0.1018 C 0 0 0 0 0 0 -1.3151 2.1201 -0.0909 C 0 0 0 0 0 0 -2.4087 1.5751 0.0760 O 0 0 0 0 0 0 -0.1823 1.4501 -0.4567 N 0 0 0 0 0 0 0.9167 2.2325 -1.0621 C 0 0 0 0 0 0 1.8023 1.4428 -1.9963 C 0 0 0 0 0 0 1.8061 0.1029 -2.0671 C 0 0 0 0 0 0 0.9279 -0.6662 -1.1590 C 0 0 0 0 0 0 -0.0330 0.0119 -0.3515 C 0 0 0 0 0 0 -0.7896 -0.7518 0.5793 C 0 0 0 0 0 0 -0.6431 -2.1461 0.6737 C 0 0 0 0 0 0 0.2807 -2.8094 -0.1457 C 0 0 0 0 0 0 1.0660 -2.0731 -1.0471 C 0 0 0 0 0 0 0.4579 -4.5219 -0.0295 Cl 0 0 0 0 0 0 2.6187 -0.6268 -2.9297 N 0 0 0 0 0 0 3.7255 0.1733 -3.3054 O 0 0 0 0 0 0 5.1124 -0.5862 -2.7161 S 0 0 0 0 0 0 5.5553 0.3201 -1.6501 O 0 0 0 0 0 0 4.5718 -1.8767 -2.2405 O 0 0 0 0 0 0 -3.3731 4.0309 0.4981 H 0 0 0 0 0 0 -2.4217 3.7248 1.9491 H 0 0 0 0 0 0 -2.2947 5.2756 1.1214 H 0 0 0 0 0 0 -0.3126 3.9223 0.5707 H 0 0 0 0 0 0 -1.2891 4.1292 -0.8766 H 0 0 0 0 0 0 0.5362 3.0530 -1.6703 H 0 0 0 0 0 0 1.5436 2.6600 -0.2790 H 0 0 0 0 0 0 2.4624 2.0241 -2.6246 H 0 0 0 0 0 0 -1.4963 -0.2868 1.2488 H 0 0 0 0 0 0 -1.2361 -2.7070 1.3801 H 0 0 0 0 0 0 1.7908 -2.6118 -1.6394 H 0 0 0 0 0 0 3.1361 -1.4249 -2.5029 H 0 0 0 0 0 0 5.9829 -0.6697 -3.8941 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03644698 > -6.63391 > 0.00011389 > 1 > ZINC03644698-381 $$$$ ZINC03650427 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.2148 3.6054 -0.0990 C 0 0 0 0 0 0 1.2080 2.1367 -0.0451 N 0 3 0 0 0 0 2.3874 1.4665 0.0220 C 0 0 0 0 0 0 2.4083 0.0567 0.0796 C 0 0 0 0 0 0 1.1849 -0.6435 0.0694 C 0 0 0 0 0 0 -0.0301 0.0807 0.0043 C 0 0 0 0 0 0 0.0234 1.4899 -0.0511 C 0 0 0 0 0 0 -1.3642 -0.5725 -0.0076 C 0 0 0 0 0 0 -2.4027 0.0886 -0.0651 O 0 0 0 0 0 0 -1.2820 -1.9065 0.0499 O 0 0 0 0 0 0 -2.4410 -2.6342 0.0464 C 0 0 0 0 0 0 -3.0598 -2.9770 1.2688 C 0 0 0 0 0 0 -4.2385 -3.7432 1.2619 C 0 0 0 0 0 0 -4.7985 -4.1767 0.0421 C 0 0 0 0 0 0 -4.1680 -3.8440 -1.1750 C 0 0 0 0 0 0 -2.9891 -3.0782 -1.1771 C 0 0 0 0 0 0 -2.3863 -2.7655 -2.3647 O 0 0 0 0 0 0 -6.0575 -4.9889 0.0393 C 0 0 0 0 0 0 -6.5227 -5.3542 -1.0617 O 0 0 0 0 0 0 -2.5258 -2.5659 2.4593 O 0 0 0 0 0 0 1.0934 3.9828 0.9167 H 0 0 0 0 0 0 2.1578 3.9521 -0.5230 H 0 0 0 0 0 0 0.3913 3.9438 -0.7294 H 0 0 0 0 0 0 3.2865 2.0657 0.0308 H 0 0 0 0 0 0 3.3429 -0.4895 0.1325 H 0 0 0 0 0 0 1.1845 -1.7271 0.1135 H 0 0 0 0 0 0 -0.8628 2.1083 -0.0978 H 0 0 0 0 0 0 -4.7375 -4.0145 2.1817 H 0 0 0 0 0 0 -4.6138 -4.1915 -2.0965 H 0 0 0 0 0 0 -2.8673 -3.1522 -3.0823 H 0 0 0 0 0 0 -3.0483 -2.8932 3.1774 H 0 0 0 0 0 0 -6.5862 -5.2632 1.1380 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 20 31 1 0 0 0 M CHG 2 2 1 32 -1 M END > ZINC03650427 > -45.6442 > 6.40453e-05 > 1 > ZINC03650427-382 $$$$ ZINC03651772 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 -0.3575 5.8031 1.1256 C 0 0 0 0 0 0 0.4077 6.6992 1.8925 C 0 0 0 0 0 0 1.7967 6.5091 2.0043 C 0 0 0 0 0 0 2.4230 5.4092 1.3850 C 0 0 0 0 0 0 1.6437 4.4521 0.6854 C 0 0 0 0 0 0 0.2610 4.6977 0.5115 C 0 0 0 0 0 0 2.3603 3.2475 0.0561 C 0 0 2 0 0 0 2.4349 3.5295 -0.9951 H 0 0 0 0 0 0 1.6519 1.8841 0.0274 C 0 0 0 0 0 0 2.2483 0.7536 -0.3624 C 0 0 0 0 0 0 1.5010 -0.4017 -0.2425 N 0 0 0 0 0 0 1.8538 -1.3205 -0.4564 H 0 0 0 0 0 0 0.2426 -0.2290 0.2910 C 0 0 0 0 0 0 -0.6170 -1.0830 0.4934 O 0 0 0 0 0 0 0.0390 1.5251 0.6530 S 0 0 0 0 0 0 3.9248 0.5872 -0.8633 S 0 0 0 0 0 0 4.6404 2.2189 -0.4529 C 0 0 0 0 0 0 3.8257 3.0697 0.5798 C 0 0 1 0 0 0 4.4852 4.4734 0.6701 C 0 0 0 0 0 0 5.5474 4.7462 0.1065 O 0 0 0 0 0 0 3.7971 5.3747 1.4030 O 0 0 0 0 0 0 3.8169 2.4026 2.0013 C 0 0 0 0 0 0 5.1740 2.3919 2.7000 C 0 0 0 0 0 0 5.9863 1.5158 2.3390 O 0 0 0 0 0 0 -1.4188 5.9639 1.0049 H 0 0 0 0 0 0 -0.0607 7.5481 2.3678 H 0 0 0 0 0 0 2.3985 7.2227 2.5481 H 0 0 0 0 0 0 -0.3443 4.0468 -0.0983 H 0 0 0 0 0 0 5.6670 2.0639 -0.1182 H 0 0 0 0 0 0 4.7236 2.7638 -1.3937 H 0 0 0 0 0 0 3.1134 2.9134 2.6584 H 0 0 0 0 0 0 3.4867 1.3670 1.9645 H 0 0 0 0 0 0 5.3589 3.2540 3.5826 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 7 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 22 31 1 0 0 0 22 32 1 0 0 0 23 24 2 0 0 0 23 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03651772 > 7_S_9_18_5_8 > 18_R_17_19_7_22 > -14.1925 > 0.000100921 > 1 > 7_S_9_18_5_8 > 18_R_17_19_7_22 > 7_S_9_18_5_8 > 18_R_17_19_7_22 > ZINC03651772-383 $$$$ ZINC03654122 3D Structure written by MMmdl. 36 37 0 0 1 0 999 V2000 4.4456 -3.5275 1.6005 C 0 0 0 0 0 0 4.7347 -4.4794 2.5982 C 0 0 0 0 0 0 3.8234 -4.7016 3.6473 C 0 0 0 0 0 0 2.6228 -3.9700 3.7001 C 0 0 0 0 0 0 2.3338 -3.0157 2.7056 C 0 0 0 0 0 0 3.2403 -2.7940 1.6446 C 0 0 0 0 0 0 2.9435 -1.7541 0.5648 C 0 0 0 0 0 0 1.5639 -1.7061 0.0444 N 0 0 0 0 0 0 0.9445 -0.4223 0.0156 C 0 0 0 0 0 0 0.5144 0.1474 -1.2051 C 0 0 0 0 0 0 -0.0836 1.4227 -1.2194 C 0 0 0 0 0 0 -0.2462 2.1409 -0.0205 C 0 0 0 0 0 0 0.1857 1.5820 1.1963 C 0 0 0 0 0 0 0.7827 0.3065 1.2160 C 0 0 0 0 0 0 -0.7956 3.3790 -0.0395 F 0 0 0 0 0 0 0.9383 -2.8444 -0.3695 C 0 0 0 0 0 0 1.5787 -3.8640 -0.6471 O 0 0 0 0 0 0 -0.5764 -2.8749 -0.6116 C 0 0 0 0 0 0 -1.3833 -2.5243 0.6484 C 0 0 0 0 0 0 -0.9692 -2.7910 1.7858 O 0 0 0 0 0 0 -2.7301 -1.8032 0.3820 C 0 0 0 0 0 0 -2.7192 -0.9435 -0.5305 O 0 0 0 0 0 0 4.1067 -5.6148 4.6064 F 0 0 0 0 0 0 5.1489 -3.3708 0.7962 H 0 0 0 0 0 0 5.6529 -5.0451 2.5602 H 0 0 0 0 0 0 1.9189 -4.1440 4.5003 H 0 0 0 0 0 0 1.4037 -2.4676 2.7583 H 0 0 0 0 0 0 3.5953 -1.9414 -0.2894 H 0 0 0 0 0 0 3.2459 -0.7809 0.9520 H 0 0 0 0 0 0 0.6226 -0.3926 -2.1340 H 0 0 0 0 0 0 -0.4334 1.8476 -2.1476 H 0 0 0 0 0 0 0.0457 2.1306 2.1150 H 0 0 0 0 0 0 1.0901 -0.1195 2.1598 H 0 0 0 0 0 0 -0.8286 -2.2204 -1.4435 H 0 0 0 0 0 0 -0.8747 -3.8771 -0.9142 H 0 0 0 0 0 0 -3.7099 -2.1714 1.0684 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 16 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 M CHG 1 36 -1 M END > ZINC03654122 > 35.5413 > 0.000149936 > 1 > ZINC03654122-384 $$$$ ZINC03656495 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.1790 2.9540 0.1895 C 0 0 0 0 0 0 0.8571 1.7903 -0.5365 C 0 0 0 0 0 0 -0.4610 1.2922 -0.5218 C 0 0 0 0 0 0 -1.4615 1.9549 0.2208 C 0 0 0 0 0 0 -1.1346 3.1189 0.9463 C 0 0 0 0 0 0 0.1819 3.6172 0.9311 C 0 0 0 0 0 0 -2.8882 1.4277 0.2404 C 0 0 0 0 0 0 -3.2815 0.8479 1.5198 N 0 0 0 0 0 0 -2.5404 0.0486 2.3782 C 0 0 0 0 0 0 -3.4137 -0.2323 3.4622 C 0 0 0 0 0 0 -2.8629 -1.0154 4.5004 C 0 0 0 0 0 0 -1.5941 -1.4606 4.3942 N 0 0 0 0 0 0 -0.8857 -1.1417 3.3054 C 0 0 0 0 0 0 -1.2613 -0.4206 2.2472 N 0 0 0 0 0 0 -3.5576 -1.3492 5.5907 N 0 0 0 0 0 0 -4.6676 0.3099 3.2499 N 0 0 0 0 0 0 -4.5294 0.9386 2.1127 C 0 0 0 0 0 0 -5.9233 1.7138 1.3675 S 0 0 0 0 0 0 -5.9103 3.2051 2.4032 C 0 0 0 0 0 0 -4.5897 3.9603 2.4731 C 0 0 0 0 0 0 -4.3125 4.7063 1.5111 O 0 0 0 0 0 0 2.1879 3.3372 0.1829 H 0 0 0 0 0 0 1.6204 1.2763 -1.1004 H 0 0 0 0 0 0 -0.7024 0.3938 -1.0692 H 0 0 0 0 0 0 -1.8975 3.6308 1.5206 H 0 0 0 0 0 0 0.4150 4.5083 1.4948 H 0 0 0 0 0 0 -3.5492 2.2634 0.0068 H 0 0 0 0 0 0 -3.0329 0.6771 -0.5354 H 0 0 0 0 0 0 0.1286 -1.5127 3.2764 H 0 0 0 0 0 0 -4.4707 -0.9292 5.6929 H 0 0 0 0 0 0 -3.0948 -1.8221 6.3468 H 0 0 0 0 0 0 -6.6758 3.8893 2.0412 H 0 0 0 0 0 0 -6.1939 2.9230 3.4167 H 0 0 0 0 0 0 -3.8494 3.7231 3.4503 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 17 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 15 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03656495 > -44.383 > 0.000130475 > 1 > ZINC03656495-385 $$$$ ZINC03656653 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.0824 2.4740 0.8041 C 0 0 0 0 0 0 1.5609 3.4946 -0.0239 C 0 0 0 0 0 0 0.5019 3.2113 -0.9131 C 0 0 0 0 0 0 0.0289 1.8944 -1.0138 C 0 0 0 0 0 0 0.4814 0.9007 -0.1368 C 0 0 0 0 0 0 1.5256 1.1765 0.7701 C 0 0 0 0 0 0 -0.2175 -0.3172 -0.1895 N 0 0 0 0 0 0 -1.0530 -0.6732 0.7934 C 0 0 0 0 0 0 -0.7203 -0.7643 1.9735 O 0 0 0 0 0 0 -2.4604 -1.0696 0.3447 C 0 0 0 0 0 0 -3.1050 -0.0044 -0.9991 S 0 0 0 0 0 0 -3.3915 1.4658 -0.0628 C 0 0 0 0 0 0 -2.9938 2.6858 -0.4517 N 0 0 0 0 0 0 -2.4232 3.0161 -1.2481 H 0 0 0 0 0 0 -3.4102 3.4639 0.5477 C 0 0 0 0 0 0 -4.0710 2.8097 1.5059 N 0 0 0 0 0 0 -4.0582 1.4855 1.0986 N 0 0 0 0 0 0 -0.2012 4.2875 -1.6837 C 0 0 0 0 0 0 -1.3341 4.0071 -2.1501 O 0 0 0 0 0 0 2.8753 2.7031 1.4996 H 0 0 0 0 0 0 1.9320 4.5079 0.0413 H 0 0 0 0 0 0 -0.7666 1.6831 -1.7128 H 0 0 0 0 0 0 1.8750 0.4135 1.4502 H 0 0 0 0 0 0 -0.6378 -0.4788 -1.0922 H 0 0 0 0 0 0 -2.4353 -2.1016 -0.0025 H 0 0 0 0 0 0 -3.1374 -1.0407 1.1991 H 0 0 0 0 0 0 -3.2210 4.5278 0.5731 H 0 0 0 0 0 0 0.3190 5.4181 -1.7729 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03656653 > -47.0962 > 0.000178321 > 1 > ZINC03656653-386 $$$$ ZINC03663929 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.2177 4.3114 0.1881 C 0 0 0 0 0 0 0.8969 3.5709 0.0451 C 0 0 0 0 0 0 2.2242 4.1111 -0.0510 C 0 0 0 0 0 0 2.7116 5.3903 -0.0289 C 0 0 0 0 0 0 4.1249 5.2961 -0.1662 C 0 0 0 0 0 0 4.4045 3.9633 -0.2630 C 0 0 0 0 0 0 3.2616 3.2286 -0.1951 O 0 0 0 0 0 0 0.8578 2.1767 -0.0253 N 0 0 0 0 0 0 -0.3126 1.4703 -0.0322 N 0 0 0 0 0 0 -0.1680 0.1830 0.0564 C 0 0 0 0 0 0 1.0449 -0.4518 0.2916 N 0 0 0 0 0 0 1.0814 -1.7836 0.3399 C 0 0 0 0 0 0 2.1210 -2.3993 0.5705 O 0 0 0 0 0 0 -0.2565 -2.4661 0.0884 C 0 0 2 0 0 0 -0.1840 -2.9777 -0.8719 H 0 0 0 0 0 0 -1.4318 -1.0986 -0.0608 S 0 0 0 0 0 0 -0.6123 -3.4526 1.2216 C 0 0 0 0 0 0 -1.7703 -4.3698 0.8505 C 0 0 0 0 0 0 -1.9048 -4.6861 -0.3514 O 0 0 0 0 0 0 -0.1715 5.3877 0.2402 H 0 0 0 0 0 0 -1.1956 3.8574 0.2559 H 0 0 0 0 0 0 2.1170 6.2854 0.0744 H 0 0 0 0 0 0 4.8451 6.1008 -0.1908 H 0 0 0 0 0 0 5.3141 3.3912 -0.3783 H 0 0 0 0 0 0 1.7166 1.6732 -0.2175 H 0 0 0 0 0 0 1.8714 0.0635 0.5245 H 0 0 0 0 0 0 0.2352 -4.0981 1.4500 H 0 0 0 0 0 0 -0.8593 -2.9166 2.1376 H 0 0 0 0 0 0 -2.4906 -4.7627 1.7917 O 0 5 0 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 8 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03663929 > 14_R_16_12_17_15 > -43.2044 > 0.000215645 > 1 > 14_R_16_12_17_15 > 14_R_16_12_17_15 > ZINC03663929-387 $$$$ ZINC03666015 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -6.8943 0.4042 0.9849 C 0 0 0 0 0 0 -5.6575 -0.1246 1.3986 C 0 0 0 0 0 0 -4.4561 0.4737 0.9700 C 0 0 0 0 0 0 -4.4751 1.6061 0.1230 C 0 0 0 0 0 0 -5.7242 2.1284 -0.2842 C 0 0 0 0 0 0 -6.9270 1.5313 0.1428 C 0 0 0 0 0 0 -3.2227 2.2377 -0.3205 C 0 0 0 0 0 0 -3.0543 3.4674 -0.9169 C 0 0 0 0 0 0 -1.3881 3.8268 -1.2819 S 0 0 0 0 0 0 -0.9569 2.2641 -0.6010 C 0 0 0 0 0 0 -2.0008 1.5680 -0.1552 N 0 0 0 0 0 0 0.3262 1.6933 -0.4823 N 0 0 0 0 0 0 1.5003 2.2137 -0.8708 C 0 0 0 0 0 0 1.6279 3.2999 -1.4295 O 0 0 0 0 0 0 2.7510 1.3786 -0.6043 C 0 0 0 0 0 0 3.5410 1.8062 0.9674 S 0 0 0 0 0 0 2.0152 1.3949 2.3478 S 0 0 0 0 0 0 1.3257 2.6533 2.6519 O 0 0 0 0 0 0 1.2663 0.2400 1.8303 O 0 0 0 0 0 0 2.7222 0.9077 3.7760 O 0 0 0 0 0 0 -7.8160 -0.0545 1.3132 H 0 0 0 0 0 0 -5.6273 -0.9891 2.0459 H 0 0 0 0 0 0 -3.5143 0.0586 1.2989 H 0 0 0 0 0 0 -5.7706 2.9885 -0.9342 H 0 0 0 0 0 0 -7.8753 1.9381 -0.1771 H 0 0 0 0 0 0 -3.8120 4.1949 -1.1582 H 0 0 0 0 0 0 0.3469 0.8097 0.0096 H 0 0 0 0 0 0 2.5030 0.3169 -0.6032 H 0 0 0 0 0 0 3.4652 1.5394 -1.4114 H 0 0 0 0 0 0 2.7828 1.6714 4.3249 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 30 1 0 0 0 M END > ZINC03666015 > -78.4268 > 9.97775e-05 > 1 > ZINC03666015-388 $$$$ ZINC03669200 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.7450 6.3550 -0.2376 C 0 0 0 0 0 0 -0.1545 5.4719 -0.7106 C 0 0 0 0 0 0 -1.4645 5.8958 -1.2394 C 0 0 0 0 0 0 -2.6331 5.1583 -0.9394 C 0 0 0 0 0 0 -3.8870 5.5684 -1.4345 C 0 0 0 0 0 0 -3.9858 6.7234 -2.2315 C 0 0 0 0 0 0 -2.8311 7.4689 -2.5310 C 0 0 0 0 0 0 -1.5778 7.0586 -2.0344 C 0 0 0 0 0 0 -5.1899 7.1190 -2.7066 F 0 0 0 0 0 0 0.0933 4.0998 -0.7931 N 0 0 0 0 0 0 1.3037 3.5665 -0.4398 N 0 0 0 0 0 0 1.3500 2.2690 -0.3650 C 0 0 0 0 0 0 0.1776 1.4996 -0.4406 N 0 0 0 0 0 0 -0.0201 0.2010 -0.1746 C 0 0 0 0 0 0 -1.1627 -0.2500 -0.2250 O 0 0 0 0 0 0 1.1325 -0.7136 0.2072 C 0 0 0 0 0 0 2.4066 -0.3467 -0.5560 C 0 0 1 0 0 0 2.1895 -0.3528 -1.6248 H 0 0 0 0 0 0 2.8999 1.3390 -0.1278 S 0 0 0 0 0 0 3.4799 -1.4096 -0.3369 C 0 0 0 0 0 0 3.4763 -2.0331 0.7476 O 0 0 0 0 0 0 0.5312 7.4119 -0.2000 H 0 0 0 0 0 0 1.7119 6.0371 0.1250 H 0 0 0 0 0 0 -2.5730 4.2803 -0.3126 H 0 0 0 0 0 0 -4.7756 5.0014 -1.2001 H 0 0 0 0 0 0 -2.9096 8.3547 -3.1431 H 0 0 0 0 0 0 -0.6964 7.6339 -2.2769 H 0 0 0 0 0 0 -0.5210 3.5125 -1.3450 H 0 0 0 0 0 0 -0.6794 1.9988 -0.5695 H 0 0 0 0 0 0 1.2986 -0.6501 1.2832 H 0 0 0 0 0 0 0.8530 -1.7471 -0.0037 H 0 0 0 0 0 0 4.2900 -1.5847 -1.2715 O 0 5 0 0 0 0 1 2 2 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03669200 > 17_R_19_20_16_18 > -44.1151 > 8.23462e-05 > 1 > 17_R_19_20_16_18 > 17_R_19_20_16_18 > ZINC03669200-389 $$$$ ZINC03670647 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 7.7201 -0.4244 3.0120 C 0 0 0 0 0 0 7.2746 0.5185 1.9416 C 0 0 0 0 0 0 8.0191 1.0064 0.8963 C 0 0 0 0 0 0 7.0914 2.0795 -0.1184 S 0 0 0 0 0 0 5.6976 1.8095 0.9322 C 0 0 0 0 0 0 5.9634 0.9945 1.9570 N 0 0 0 0 0 0 4.4133 2.3800 0.8095 N 0 0 0 0 0 0 3.9543 3.1936 -0.1490 C 0 0 0 0 0 0 4.6019 3.4821 -1.1587 O 0 0 0 0 0 0 2.6031 3.8519 0.0559 C 0 0 0 0 0 0 1.4154 3.1290 0.4068 C 0 0 0 0 0 0 0.1625 3.7794 0.3720 C 0 0 0 0 0 0 0.0535 5.1377 0.0404 C 0 0 0 0 0 0 1.2156 5.8672 -0.2474 C 0 0 0 0 0 0 2.4829 5.2448 -0.2349 C 0 0 0 0 0 0 3.6560 6.0965 -0.5098 N 0 3 0 0 0 0 3.6204 6.8049 -1.5127 O 0 0 0 0 0 0 4.5544 6.1364 0.3267 O 0 5 0 0 0 0 1.4027 1.6897 0.8328 C 0 0 0 0 0 0 2.2206 1.3265 1.7049 O 0 0 0 0 0 0 7.7572 0.0752 3.9799 H 0 0 0 0 0 0 7.0304 -1.2640 3.1019 H 0 0 0 0 0 0 8.7102 -0.8291 2.8053 H 0 0 0 0 0 0 9.0495 0.8026 0.6552 H 0 0 0 0 0 0 3.6788 2.0103 1.4336 H 0 0 0 0 0 0 -0.7237 3.2086 0.6162 H 0 0 0 0 0 0 -0.9150 5.6146 0.0243 H 0 0 0 0 0 0 1.1436 6.9188 -0.4821 H 0 0 0 0 0 0 0.5304 0.9361 0.3558 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 19 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 M CHG 3 16 1 18 -1 29 -1 M END > ZINC03670647 > -45.6558 > 0.000123789 > 1 > ZINC03670647-390 $$$$ ZINC03670672 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.8054 0.0409 0.8865 C 0 0 0 0 0 0 -1.4115 1.3126 1.5652 C 0 0 0 0 0 0 -1.2387 2.5466 0.9881 C 0 0 0 0 0 0 -0.7957 3.7586 2.1617 S 0 0 0 0 0 0 -0.8601 2.5150 3.4129 C 0 0 0 0 0 0 -1.1797 1.3059 2.9411 N 0 0 0 0 0 0 -0.6215 2.6836 4.7914 N 0 0 0 0 0 0 -0.0335 3.7288 5.3919 C 0 0 0 0 0 0 0.5689 4.6107 4.7709 O 0 0 0 0 0 0 0.1007 3.7032 6.8966 C 0 0 0 0 0 0 1.3309 4.1286 7.4568 C 0 0 0 0 0 0 1.5310 4.1572 8.8505 C 0 0 0 0 0 0 0.4941 3.7673 9.7156 C 0 0 0 0 0 0 -0.7415 3.3574 9.1809 C 0 0 0 0 0 0 -0.9498 3.3309 7.7835 C 0 0 0 0 0 0 -2.5636 2.7953 7.1896 S 0 0 0 0 0 0 -2.9660 3.8650 6.2670 O 0 0 0 0 0 0 -2.2328 1.5177 6.5385 O 0 0 0 0 0 0 -2.6767 -0.4025 1.3692 H 0 0 0 0 0 0 -0.9980 -0.6899 0.9292 H 0 0 0 0 0 0 -2.0544 0.2047 -0.1614 H 0 0 0 0 0 0 -1.3554 2.8251 -0.0462 H 0 0 0 0 0 0 -1.1103 2.0190 5.4014 H 0 0 0 0 0 0 2.1333 4.4376 6.8020 H 0 0 0 0 0 0 2.4790 4.4817 9.2530 H 0 0 0 0 0 0 0.6376 3.7860 10.7855 H 0 0 0 0 0 0 -1.5448 3.0612 9.8394 H 0 0 0 0 0 0 -3.3938 2.6740 8.3969 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03670672 > -40.7167 > 0.000162866 > 1 > ZINC03670672-391 $$$$ ZINC03671422 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.9190 1.7742 -1.7061 C 0 0 0 0 0 0 -0.4603 3.0588 -1.3018 C 0 0 0 0 0 0 0.9041 2.9857 -1.2407 C 0 0 0 0 0 0 1.3179 1.7371 -1.5947 O 0 0 0 0 0 0 0.2014 1.0105 -1.8667 C 0 0 0 0 0 0 1.8977 3.9551 -0.8977 C 0 0 0 0 0 0 3.0913 3.8759 -0.2554 C 0 0 0 0 0 0 3.5825 2.6615 0.4143 C 0 0 0 0 0 0 2.9496 1.6199 0.5770 O 0 0 0 0 0 0 4.8225 2.7142 0.9064 N 0 0 0 0 0 0 5.6472 3.7663 0.9167 C 0 0 0 0 0 0 6.7650 3.6248 1.4073 O 0 0 0 0 0 0 5.1850 4.9305 0.3881 N 0 0 0 0 0 0 3.9534 5.0707 -0.1833 C 0 0 0 0 0 0 3.5798 6.1586 -0.6371 O 0 0 0 0 0 0 6.0414 6.0720 0.4453 C 0 0 0 0 0 0 6.1307 6.8361 1.6311 C 0 0 0 0 0 0 6.9758 7.9623 1.6828 C 0 0 0 0 0 0 7.7404 8.3418 0.5580 C 0 0 0 0 0 0 7.6469 7.5745 -0.6237 C 0 0 0 0 0 0 6.8045 6.4466 -0.6840 C 0 0 0 0 0 0 8.6411 9.5469 0.6176 C 0 0 0 0 0 0 9.3063 9.8498 -0.3985 O 0 0 0 0 0 0 -1.9379 1.4492 -1.8573 H 0 0 0 0 0 0 -1.0558 3.9317 -1.0771 H 0 0 0 0 0 0 0.3809 -0.0155 -2.1537 H 0 0 0 0 0 0 1.6515 4.9159 -1.3269 H 0 0 0 0 0 0 5.1741 1.8752 1.3371 H 0 0 0 0 0 0 5.5588 6.5686 2.5062 H 0 0 0 0 0 0 7.0499 8.5511 2.5861 H 0 0 0 0 0 0 8.2323 7.8680 -1.4834 H 0 0 0 0 0 0 6.7501 5.8803 -1.6009 H 0 0 0 0 0 0 8.6937 10.2047 1.6812 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03671422 > -16.32 > 0.000163526 > 1 > ZINC03671422-392 $$$$ ZINC03748377 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.5977 6.9845 -1.9052 C 0 0 0 0 0 0 -0.2059 6.6158 -1.3827 C 0 0 0 0 0 0 0.4222 7.9154 -0.2500 S 0 0 0 0 0 0 -0.2719 7.7792 1.0372 O 0 0 0 0 0 0 0.2744 9.1845 -0.9814 O 0 0 0 0 0 0 2.1972 7.6667 0.0075 C 0 0 0 0 0 0 3.0075 8.8229 -0.0334 C 0 0 0 0 0 0 4.3985 8.7311 0.1673 C 0 0 0 0 0 0 4.9890 7.4784 0.4128 C 0 0 0 0 0 0 4.1883 6.3227 0.4582 C 0 0 0 0 0 0 2.7923 6.4054 0.2647 C 0 0 0 0 0 0 2.0375 5.1653 0.3036 C 0 0 0 0 0 0 2.0751 4.1125 -0.6590 C 0 0 0 0 0 0 1.1916 3.2155 -0.1437 C 0 0 0 0 0 0 0.7053 3.6996 1.0332 N 0 0 0 0 0 0 0.0327 3.1814 1.5850 H 0 0 0 0 0 0 1.2281 4.9138 1.3314 N 0 0 0 0 0 0 0.7952 1.9323 -0.7428 C 0 0 0 0 0 0 1.2913 1.6008 -1.8416 O 0 0 0 0 0 0 6.6926 7.3630 0.6550 Cl 0 0 0 0 0 0 -2.2920 7.1284 -1.0765 H 0 0 0 0 0 0 -1.5696 7.9108 -2.4794 H 0 0 0 0 0 0 -1.9965 6.1988 -2.5466 H 0 0 0 0 0 0 0.5088 6.4879 -2.1925 H 0 0 0 0 0 0 -0.2658 5.6834 -0.8245 H 0 0 0 0 0 0 2.5518 9.7853 -0.2152 H 0 0 0 0 0 0 5.0112 9.6198 0.1353 H 0 0 0 0 0 0 4.6420 5.3600 0.6469 H 0 0 0 0 0 0 2.6272 4.0065 -1.5800 H 0 0 0 0 0 0 -0.0394 1.2430 -0.1160 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03748377 > -30.9657 > 0.000127672 > 1 > ZINC03748377-393 $$$$ ZINC03748377 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.6851 7.1041 -1.8090 C 0 0 0 0 0 0 -0.1827 6.9034 -1.5876 C 0 0 0 0 0 0 0.3990 7.9488 -0.1956 S 0 0 0 0 0 0 -0.2572 7.4962 1.0403 O 0 0 0 0 0 0 0.1989 9.3428 -0.6205 O 0 0 0 0 0 0 2.1754 7.6719 -0.0216 C 0 0 0 0 0 0 3.0075 8.8098 -0.1169 C 0 0 0 0 0 0 4.4026 8.6899 0.0228 C 0 0 0 0 0 0 4.9734 7.4273 0.2562 C 0 0 0 0 0 0 4.1489 6.2911 0.3473 C 0 0 0 0 0 0 2.7446 6.3900 0.2166 C 0 0 0 0 0 0 1.9840 5.1463 0.2773 C 0 0 0 0 0 0 2.2392 3.9503 -0.3274 C 0 0 0 0 0 0 1.1516 3.1114 0.0576 C 0 0 0 0 0 0 0.2985 3.7491 0.8630 N 0 0 0 0 0 0 0.3389 5.7115 1.5224 H 0 0 0 0 0 0 0.8299 4.9787 1.0114 N 0 0 0 0 0 0 1.1125 1.7033 -0.4992 C 0 0 0 0 0 0 2.0376 1.3432 -1.2673 O 0 0 0 0 0 0 6.6826 7.2759 0.4258 Cl 0 0 0 0 0 0 -2.2451 6.8301 -0.9138 H 0 0 0 0 0 0 -1.9125 8.1459 -2.0368 H 0 0 0 0 0 0 -2.0479 6.4876 -2.6312 H 0 0 0 0 0 0 0.3912 7.1695 -2.4723 H 0 0 0 0 0 0 0.0169 5.8561 -1.3607 H 0 0 0 0 0 0 2.5711 9.7826 -0.2904 H 0 0 0 0 0 0 5.0340 9.5637 -0.0477 H 0 0 0 0 0 0 4.5989 5.3227 0.5174 H 0 0 0 0 0 0 3.0547 3.6727 -0.9787 H 0 0 0 0 0 0 0.1626 0.9469 -0.1961 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 29 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 17 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03748377 > 11.8537 > 0.000102592 > 1 > ZINC03748377-394 $$$$ ZINC03748378 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.1221 6.5609 -1.5363 C 0 0 0 0 0 0 0.4365 7.8973 -0.4241 S 0 0 0 0 0 0 -0.3197 7.8096 0.8318 O 0 0 0 0 0 0 0.3341 9.1331 -1.2167 O 0 0 0 0 0 0 2.1965 7.6627 -0.0720 C 0 0 0 0 0 0 3.0071 8.8189 -0.1048 C 0 0 0 0 0 0 4.3864 8.7349 0.1677 C 0 0 0 0 0 0 4.9642 7.4904 0.4773 C 0 0 0 0 0 0 4.1626 6.3351 0.5153 C 0 0 0 0 0 0 2.7779 6.4102 0.2502 C 0 0 0 0 0 0 2.0209 5.1710 0.2867 C 0 0 0 0 0 0 2.1096 4.0889 -0.6393 C 0 0 0 0 0 0 1.2008 3.2064 -0.1432 C 0 0 0 0 0 0 0.6524 3.7261 0.9903 N 0 0 0 0 0 0 -0.0472 3.2231 1.5225 H 0 0 0 0 0 0 1.1573 4.9506 1.2768 N 0 0 0 0 0 0 0.8380 1.9039 -0.7214 C 0 0 0 0 0 0 1.3917 1.5396 -1.7816 O 0 0 0 0 0 0 6.6536 7.3847 0.8074 Cl 0 0 0 0 0 0 -0.2649 5.6470 -0.9632 H 0 0 0 0 0 0 -1.0791 6.8499 -1.9613 H 0 0 0 0 0 0 0.6094 6.4045 -2.3246 H 0 0 0 0 0 0 2.5607 9.7750 -0.3361 H 0 0 0 0 0 0 4.9998 9.6233 0.1414 H 0 0 0 0 0 0 4.6065 5.3788 0.7535 H 0 0 0 0 0 0 2.7103 3.9549 -1.5255 H 0 0 0 0 0 0 -0.0280 1.2328 -0.1180 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC03748378 > -38.6538 > 0.000102173 > 1 > ZINC03748378-395 $$$$ ZINC03748378 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.1435 6.8493 -1.6527 C 0 0 0 0 0 0 0.3925 7.9348 -0.2823 S 0 0 0 0 0 0 -0.2847 7.5118 0.9526 O 0 0 0 0 0 0 0.2050 9.3147 -0.7550 O 0 0 0 0 0 0 2.1657 7.6714 -0.0600 C 0 0 0 0 0 0 2.9952 8.8117 -0.1488 C 0 0 0 0 0 0 4.3868 8.6995 0.0277 C 0 0 0 0 0 0 4.9568 7.4424 0.2918 C 0 0 0 0 0 0 4.1348 6.3039 0.3773 C 0 0 0 0 0 0 2.7340 6.3960 0.2104 C 0 0 0 0 0 0 1.9745 5.1526 0.2686 C 0 0 0 0 0 0 2.2324 3.9561 -0.3336 C 0 0 0 0 0 0 1.1438 3.1177 0.0491 C 0 0 0 0 0 0 0.2878 3.7567 0.8508 N 0 0 0 0 0 0 0.3268 5.7186 1.5101 H 0 0 0 0 0 0 0.8185 4.9865 1.0001 N 0 0 0 0 0 0 1.1065 1.7091 -0.5063 C 0 0 0 0 0 0 2.0331 1.3490 -1.2725 O 0 0 0 0 0 0 6.6618 7.3006 0.5062 Cl 0 0 0 0 0 0 -0.0517 5.8002 -1.3720 H 0 0 0 0 0 0 -1.1895 7.0572 -1.8636 H 0 0 0 0 0 0 0.4604 7.0502 -2.5336 H 0 0 0 0 0 0 2.5596 9.7803 -0.3461 H 0 0 0 0 0 0 5.0164 9.5749 -0.0383 H 0 0 0 0 0 0 4.5835 5.3393 0.5713 H 0 0 0 0 0 0 3.0504 3.6780 -0.9816 H 0 0 0 0 0 0 0.1562 0.9528 -0.2043 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 26 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC03748378 > 4.7074 > 0.000169396 > 1 > ZINC03748378-396 $$$$ ZINC03765960 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -0.0791 1.0780 0.0157 C 0 0 0 0 0 0 1.1356 1.7981 0.0752 C 0 0 0 0 0 0 1.1275 3.2083 0.1018 C 0 0 0 0 0 0 -0.1096 3.8748 0.0683 C 0 0 0 0 0 0 -1.3182 3.1689 0.0112 C 0 0 0 0 0 0 -1.3169 1.7568 -0.0182 C 0 0 0 0 0 0 -2.3820 4.1783 -0.0202 C 0 0 0 0 0 0 -3.7328 3.9912 -0.0976 C 0 0 0 0 0 0 -4.8025 4.9892 -0.2277 C 0 0 0 0 0 0 -4.6675 6.1429 -0.6351 O 0 0 0 0 0 0 -6.0191 4.4622 0.0369 N 0 0 0 0 0 0 -6.1226 3.1112 0.0654 C 0 0 0 0 0 0 -7.4705 2.1181 0.1121 S 0 0 0 0 0 0 -4.5402 2.4331 -0.0582 S 0 0 0 0 0 0 -7.2018 5.3349 0.1803 C 0 0 0 0 0 0 -7.4094 5.6752 1.6562 C 0 0 0 0 0 0 -6.6407 5.1419 2.4902 O 0 0 0 0 0 0 -1.5435 5.4029 0.0533 C 0 0 0 0 0 0 -0.2875 5.2534 0.0942 N 0 0 0 0 0 0 -2.1407 6.6246 0.1385 O 0 0 0 0 0 0 -0.0619 -0.0020 -0.0030 H 0 0 0 0 0 0 2.0759 1.2674 0.1023 H 0 0 0 0 0 0 2.0502 3.7676 0.1494 H 0 0 0 0 0 0 -2.2232 1.1777 -0.0645 H 0 0 0 0 0 0 -7.0917 6.2734 -0.3629 H 0 0 0 0 0 0 -8.1165 4.8899 -0.2080 H 0 0 0 0 0 0 -1.4276 7.2240 0.2724 H 0 0 0 0 0 0 -8.3438 6.4572 1.9220 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 19 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC03765960 > -31.2435 > 0.000118786 > 1 > ZINC03765960-397 $$$$ ZINC03768466 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.1510 -3.6744 1.7123 C 0 0 0 0 0 0 1.1690 -4.8955 0.8030 C 0 0 0 0 0 0 1.0286 -6.1722 1.3870 C 0 0 0 0 0 0 1.0370 -7.3292 0.5877 C 0 0 0 0 0 0 1.1901 -7.2148 -0.8050 C 0 0 0 0 0 0 1.3291 -5.9458 -1.3975 C 0 0 0 0 0 0 1.3094 -4.7717 -0.6042 C 0 0 0 0 0 0 1.4650 -3.4653 -1.1498 N 0 0 0 0 0 0 1.3310 -3.0218 -2.4153 C 0 0 0 0 0 0 1.0486 -3.7422 -3.3706 O 0 0 0 0 0 0 1.6182 -1.5989 -2.5777 C 0 0 0 0 0 0 1.3617 -0.6187 -1.6798 C 0 0 0 0 0 0 1.7211 0.7086 -1.8621 N 0 0 0 0 0 0 2.1299 1.0215 -2.7257 H 0 0 0 0 0 0 1.5642 1.5786 -0.8547 C 0 0 0 0 0 0 1.8984 2.7569 -0.9653 O 0 0 0 0 0 0 0.9930 0.9301 0.3131 C 0 0 0 0 0 0 0.8740 1.5000 1.5245 C 0 0 0 0 0 0 0.3420 0.7833 2.7768 C 0 0 0 0 0 0 0.9487 -0.2612 3.1032 O 0 0 0 0 0 0 0.5716 -0.7174 -0.1230 S 0 0 0 0 0 0 0.2287 -3.1086 1.5777 H 0 0 0 0 0 0 1.2057 -3.9546 2.7643 H 0 0 0 0 0 0 1.9942 -3.0119 1.5150 H 0 0 0 0 0 0 0.9114 -6.2671 2.4568 H 0 0 0 0 0 0 0.9279 -8.3021 1.0440 H 0 0 0 0 0 0 1.2025 -8.0999 -1.4233 H 0 0 0 0 0 0 1.4571 -5.9013 -2.4677 H 0 0 0 0 0 0 1.6256 -2.7407 -0.4649 H 0 0 0 0 0 0 2.1032 -1.3261 -3.5025 H 0 0 0 0 0 0 1.1895 2.5220 1.6608 H 0 0 0 0 0 0 -0.6548 1.3034 3.3178 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03768466 > -28.7801 > 0.000101852 > 1 > ZINC03768466-398 $$$$ ZINC03768478 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.0075 -5.8489 -1.3759 C 0 0 0 0 0 0 0.3923 -4.5925 -0.8701 C 0 0 0 0 0 0 1.1489 -4.4993 0.3182 C 0 0 0 0 0 0 1.5331 -5.6883 0.9864 C 0 0 0 0 0 0 1.1485 -6.9443 0.4780 C 0 0 0 0 0 0 0.3842 -7.0253 -0.7006 C 0 0 0 0 0 0 1.5182 -8.0785 1.1193 F 0 0 0 0 0 0 1.5071 -3.1932 0.7488 N 0 0 0 0 0 0 1.8904 -2.7544 1.9611 C 0 0 0 0 0 0 2.0727 -3.4956 2.9244 O 0 0 0 0 0 0 2.1305 -1.3145 2.0305 C 0 0 0 0 0 0 1.5732 -0.3524 1.2551 C 0 0 0 0 0 0 1.8857 0.9940 1.3713 N 0 0 0 0 0 0 2.5265 1.3181 2.0751 H 0 0 0 0 0 0 1.3457 1.8779 0.5217 C 0 0 0 0 0 0 1.6157 3.0760 0.5865 O 0 0 0 0 0 0 0.4608 1.2242 -0.4265 C 0 0 0 0 0 0 -0.1538 1.8457 -1.4476 C 0 0 0 0 0 0 -1.0603 1.1509 -2.4753 C 0 0 0 0 0 0 -0.5192 0.2525 -3.1560 O 0 0 0 0 0 0 0.3802 -0.4847 -0.0236 S 0 0 0 0 0 0 -0.5772 -5.9056 -2.2827 H 0 0 0 0 0 0 0.0928 -3.6983 -1.4023 H 0 0 0 0 0 0 2.1284 -5.6651 1.8858 H 0 0 0 0 0 0 0.0921 -7.9911 -1.0850 H 0 0 0 0 0 0 1.3518 -2.4586 0.0715 H 0 0 0 0 0 0 2.8375 -1.0039 2.7848 H 0 0 0 0 0 0 -0.0094 2.9056 -1.5841 H 0 0 0 0 0 0 -2.2472 1.5353 -2.4989 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 21 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03768478 > -23.4405 > 7.02407e-05 > 1 > ZINC03768478-399 $$$$ ZINC03768518 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -11.1633 -2.6114 0.0023 C 0 0 0 0 0 0 -11.3232 -1.2224 0.1303 C 0 0 0 0 0 0 -10.1758 -0.4141 0.1657 C 0 0 0 0 0 0 -8.9251 -0.9059 0.0827 N 0 0 0 0 0 0 -8.7636 -2.2501 -0.0413 C 0 0 0 0 0 0 -9.8633 -3.1320 -0.0847 C 0 0 0 0 0 0 -7.3554 -2.7857 -0.1331 C 0 0 0 0 0 0 -7.1189 -3.9898 -0.2471 O 0 0 0 0 0 0 -6.4222 -1.8285 -0.0778 N 0 0 0 0 0 0 -5.0706 -2.0113 -0.1365 N 0 0 0 0 0 0 -4.3900 -0.9075 -0.0603 C 0 0 0 0 0 0 -4.9412 0.3586 0.0691 N 0 0 0 0 0 0 -4.1421 1.4217 0.1380 C 0 0 0 0 0 0 -4.6082 2.5542 0.2529 O 0 0 0 0 0 0 -2.7440 1.0519 0.0612 C 0 0 0 0 0 0 -1.7400 1.9454 0.1086 C 0 0 0 0 0 0 -0.2496 1.5949 0.0307 C 0 0 0 0 0 0 0.3096 1.3711 1.1241 O 0 0 0 0 0 0 -2.6018 -0.7016 -0.0984 S 0 0 0 0 0 0 -12.0220 -3.2660 -0.0285 H 0 0 0 0 0 0 -12.3060 -0.7812 0.2003 H 0 0 0 0 0 0 -10.2642 0.6579 0.2633 H 0 0 0 0 0 0 -9.6984 -4.1964 -0.1841 H 0 0 0 0 0 0 -6.7881 -0.8933 0.0165 H 0 0 0 0 0 0 -5.9267 0.5261 0.1150 H 0 0 0 0 0 0 -1.9696 2.9942 0.2087 H 0 0 0 0 0 0 0.2390 1.5695 -1.1178 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC03768518 > -62.112 > 0.000126493 > 1 > ZINC03768518-400 $$$$ ZINC03782579 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.5880 -0.2710 0.5463 C 0 0 0 0 0 0 0.4955 0.4795 1.0621 C 0 0 0 0 0 0 0.0457 1.2653 0.0359 C 0 0 0 0 0 0 0.7912 1.0490 -1.0850 O 0 0 0 0 0 0 1.7240 0.1126 -0.7576 C 0 0 0 0 0 0 -1.0541 2.2682 -0.0887 C 0 0 0 0 0 0 -1.7465 2.4594 1.1714 N 0 0 0 0 0 0 -2.7974 3.2287 1.5069 C 0 0 0 0 0 0 -3.3586 4.0921 0.5403 C 0 0 0 0 0 0 -4.4557 4.9158 0.8511 C 0 0 0 0 0 0 -5.0071 4.8731 2.1520 C 0 0 0 0 0 0 -4.4526 4.0179 3.1218 C 0 0 0 0 0 0 -3.3479 3.1842 2.8257 C 0 0 0 0 0 0 -2.8155 2.2901 3.9317 C 0 0 0 0 0 0 -1.8411 1.5325 3.7049 O 0 0 0 0 0 0 -6.4105 5.9058 2.6174 S 0 0 0 0 0 0 -7.4996 5.6942 1.6537 O 0 0 0 0 0 0 -6.6694 5.8145 4.0603 O 0 0 0 0 0 0 -5.8590 7.4928 2.3424 N 0 0 0 0 0 0 -5.0698 5.9586 -0.3889 Cl 0 0 0 0 0 0 2.1926 -0.9972 1.0686 H 0 0 0 0 0 0 0.0796 0.4559 2.0624 H 0 0 0 0 0 0 2.3970 -0.1651 -1.5549 H 0 0 0 0 0 0 -0.6439 3.2218 -0.4214 H 0 0 0 0 0 0 -1.7675 1.9375 -0.8438 H 0 0 0 0 0 0 -1.4560 1.8836 1.9814 H 0 0 0 0 0 0 -2.9477 4.1350 -0.4559 H 0 0 0 0 0 0 -4.8806 3.9971 4.1142 H 0 0 0 0 0 0 -5.8215 7.6432 1.3363 H 0 0 0 0 0 0 -6.5118 8.1312 2.7884 H 0 0 0 0 0 0 -3.3707 2.3337 5.0515 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC03782579 > 0.55209 > 0.000132029 > 1 > ZINC03782579-401 $$$$ ZINC03782679 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.5263 3.2602 3.5195 C 0 0 0 0 0 0 1.6114 2.3690 2.4307 C 0 0 0 0 0 0 1.5834 2.8762 1.1180 C 0 0 0 0 0 0 1.4855 4.2606 0.8816 C 0 0 0 0 0 0 1.4012 5.1456 1.9752 C 0 0 0 0 0 0 1.4130 4.6522 3.2999 C 0 0 0 0 0 0 1.2972 5.5989 4.4637 C 0 0 0 0 0 0 1.3021 5.1252 5.6212 O 0 0 0 0 0 0 1.5889 1.7344 -0.2616 S 0 0 0 0 0 0 2.4809 0.6030 0.0278 O 0 0 0 0 0 0 1.6612 2.4642 -1.5365 O 0 0 0 0 0 0 0.0082 1.0553 -0.2060 N 0 0 0 0 0 0 -1.1573 1.6893 0.0322 C 0 0 0 0 0 0 -1.4057 2.9446 -0.5685 C 0 0 0 0 0 0 -2.6127 3.6262 -0.3307 C 0 0 0 0 0 0 -3.5867 3.0550 0.5043 C 0 0 0 0 0 0 -3.3538 1.8057 1.1027 C 0 0 0 0 0 0 -2.1460 1.1095 0.8737 C 0 0 0 0 0 0 -1.9296 -0.2504 1.5351 C 0 0 0 0 0 0 -2.9873 -0.6389 2.2490 F 0 0 0 0 0 0 -1.7018 -1.1729 0.5996 F 0 0 0 0 0 0 -0.8715 -0.2002 2.3431 F 0 0 0 0 0 0 -4.7556 3.7007 0.7215 F 0 0 0 0 0 0 1.5375 2.8893 4.5352 H 0 0 0 0 0 0 1.6831 1.3048 2.5976 H 0 0 0 0 0 0 1.4618 4.6382 -0.1293 H 0 0 0 0 0 0 1.3174 6.2116 1.8142 H 0 0 0 0 0 0 0.0553 0.0983 0.1119 H 0 0 0 0 0 0 -0.6738 3.3987 -1.2207 H 0 0 0 0 0 0 -2.7929 4.5883 -0.7877 H 0 0 0 0 0 0 -4.1146 1.3866 1.7429 H 0 0 0 0 0 0 1.1900 6.8227 4.2287 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M CHG 1 32 -1 M END > ZINC03782679 > -15.8103 > 6.81836e-05 > 1 > ZINC03782679-402 $$$$ ZINC03785995 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -4.6404 0.0886 -2.5989 C 0 0 0 0 0 0 -4.2260 0.5644 -1.3414 C 0 0 0 0 0 0 -3.0053 1.2599 -1.2365 C 0 0 0 0 0 0 -2.2581 1.4542 -2.4187 C 0 0 0 0 0 0 -2.6526 0.9981 -3.6268 N 0 0 0 0 0 0 -3.8167 0.3302 -3.7103 C 0 0 0 0 0 0 -2.5542 1.7698 0.0888 C 0 0 0 0 0 0 -3.3330 1.8502 1.0401 O 0 0 0 0 0 0 -1.1484 2.2142 0.2282 C 0 0 0 0 0 0 -0.9229 3.5862 0.4921 C 0 0 0 0 0 0 0.4015 4.0248 0.6157 C 0 0 0 0 0 0 1.4683 3.1593 0.5015 C 0 0 0 0 0 0 1.2796 1.7869 0.2704 C 0 0 0 0 0 0 -0.0490 1.3084 0.1335 C 0 0 0 0 0 0 -0.3141 -0.3880 -0.1205 Cl 0 0 0 0 0 0 2.6384 0.7201 0.1780 Cl 0 0 0 0 0 0 2.6264 3.8523 0.6571 O 0 0 0 0 0 0 2.2557 5.2142 0.6815 C 0 0 2 0 0 0 2.7505 5.7142 1.5127 H 0 0 0 0 0 0 0.8559 5.2802 0.8506 O 0 0 0 0 0 0 2.6491 5.8981 -0.7024 C 0 0 0 0 0 0 2.1069 5.4314 -1.7316 O 0 0 0 0 0 0 -5.5691 -0.4504 -2.7109 H 0 0 0 0 0 0 -4.8420 0.3900 -0.4706 H 0 0 0 0 0 0 -1.3196 1.9893 -2.4138 H 0 0 0 0 0 0 -4.1013 -0.0201 -4.6914 H 0 0 0 0 0 0 -1.7387 4.2891 0.5805 H 0 0 0 0 0 0 3.4579 6.8502 -0.6299 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03785995 > 18_S_17_20_21_19 > 14.6532 > 8.43453e-05 > 1 > 18_S_17_20_21_19 > 18_S_17_20_21_19 > ZINC03785995-403 $$$$ ZINC03786009 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -6.1089 1.6106 0.1713 C 0 0 0 0 0 0 -6.1574 2.3177 1.3826 C 0 0 0 0 0 0 -5.0647 3.1276 1.7302 C 0 0 0 0 0 0 -3.9740 3.2594 0.9556 N 0 0 0 0 0 0 -3.9083 2.5701 -0.2100 C 0 0 0 0 0 0 -4.9699 1.7411 -0.6380 C 0 0 0 0 0 0 -2.6934 2.7162 -1.0775 C 0 0 0 0 0 0 -2.7150 2.4138 -2.2736 O 0 0 0 0 0 0 -1.4742 3.2855 -0.4528 C 0 0 0 0 0 0 -0.9743 4.5053 -0.9713 C 0 0 0 0 0 0 0.1644 5.0600 -0.3727 C 0 0 0 0 0 0 0.7993 4.4486 0.6868 C 0 0 0 0 0 0 0.3387 3.2320 1.2166 C 0 0 0 0 0 0 -0.8084 2.6368 0.6308 C 0 0 0 0 0 0 -1.3598 1.1041 1.2339 Cl 0 0 0 0 0 0 1.1552 2.4967 2.5534 Cl 0 0 0 0 0 0 1.8608 5.2038 1.0721 O 0 0 0 0 0 0 1.9703 6.2316 0.1106 C 0 0 2 0 0 0 2.0542 7.1930 0.6149 H 0 0 0 0 0 0 0.8028 6.2151 -0.6830 O 0 0 0 0 0 0 3.2415 5.9705 -0.8122 C 0 0 0 0 0 0 4.0934 6.8871 -0.8376 O 0 0 0 0 0 0 -6.9307 0.9787 -0.1322 H 0 0 0 0 0 0 -7.0136 2.2439 2.0358 H 0 0 0 0 0 0 -5.0688 3.6882 2.6533 H 0 0 0 0 0 0 -4.9004 1.2103 -1.5776 H 0 0 0 0 0 0 -1.4487 5.0051 -1.8033 H 0 0 0 0 0 0 3.2707 4.8829 -1.4338 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 20 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03786009 > 18_S_17_20_21_19 > 29.1451 > 9.358e-05 > 1 > 18_S_17_20_21_19 > 18_S_17_20_21_19 > ZINC03786009-404 $$$$ ZINC03792838 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 10.7600 0.5856 -1.0819 C 0 0 0 0 0 0 9.6515 0.2415 -1.8794 C 0 0 0 0 0 0 8.3482 0.5569 -1.4490 C 0 0 0 0 0 0 8.1479 1.2151 -0.2174 C 0 0 0 0 0 0 9.2612 1.5623 0.5773 C 0 0 0 0 0 0 10.5644 1.2468 0.1460 C 0 0 0 0 0 0 6.7393 1.5488 0.2475 C 0 0 0 0 0 0 5.9072 0.3072 0.6458 C 0 0 1 0 0 0 5.9194 -0.3789 -0.2023 H 0 0 0 0 0 0 6.4926 -0.4142 1.8832 C 0 0 0 0 0 0 5.9820 -2.1583 1.9065 S 0 0 0 0 0 0 4.4570 0.7425 0.9076 C 0 0 0 0 0 0 4.2369 1.6220 1.7406 O 0 0 0 0 0 0 3.5111 0.1292 0.1826 N 0 0 0 0 0 0 2.1221 0.3648 0.1918 C 0 0 0 0 0 0 1.3619 -0.2974 -0.6635 N 0 0 0 0 0 0 0.0606 0.0560 -0.5273 C 0 0 0 0 0 0 -0.2156 0.9806 0.4251 N 0 0 0 0 0 0 1.2094 1.4501 1.1972 S 0 0 0 0 0 0 -1.0209 -0.5494 -1.3979 C 0 0 0 0 0 0 -0.6986 -1.3917 -2.2698 O 0 0 0 0 0 0 11.7593 0.3432 -1.4129 H 0 0 0 0 0 0 9.7992 -0.2647 -2.8223 H 0 0 0 0 0 0 7.5032 0.2899 -2.0677 H 0 0 0 0 0 0 9.1205 2.0696 1.5209 H 0 0 0 0 0 0 11.4141 1.5128 0.7576 H 0 0 0 0 0 0 6.2405 2.0885 -0.5596 H 0 0 0 0 0 0 6.7882 2.2486 1.0837 H 0 0 0 0 0 0 7.5817 -0.3960 1.8719 H 0 0 0 0 0 0 6.1825 0.0699 2.8109 H 0 0 0 0 0 0 6.5575 -2.4646 3.0729 H 0 0 0 0 0 0 3.7995 -0.5918 -0.4583 H 0 0 0 0 0 0 -2.2117 -0.1947 -1.2313 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 30 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03792838 > 8_R_10_12_7_9 > 32.9475 > 0.000116171 > 1 > 8_R_10_12_7_9 > 8_R_10_12_7_9 > ZINC03792838-405 $$$$ ZINC03794293 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.2261 6.6006 -0.8549 C 0 0 0 0 0 0 1.7723 5.3028 -0.2758 C 0 0 0 0 0 0 2.4120 4.1727 0.1503 C 0 0 0 0 0 0 1.3587 3.2874 0.5756 C 0 0 0 0 0 0 0.1769 3.8792 0.3929 N 0 0 0 0 0 0 0.4318 5.1530 -0.1294 O 0 0 0 0 0 0 1.5784 1.8971 1.1406 C 0 0 0 0 0 0 2.5923 1.6661 1.8428 O 0 0 0 0 0 0 3.9005 3.9571 0.0422 C 0 0 0 0 0 0 4.5403 4.6402 -0.7618 O 0 0 0 0 0 0 4.4782 3.0931 0.8866 N 0 0 0 0 0 0 5.8340 2.6953 1.0081 C 0 0 0 0 0 0 6.0800 1.4568 1.6320 C 0 0 0 0 0 0 7.3965 0.9911 1.8115 C 0 0 0 0 0 0 8.4986 1.7676 1.3741 C 0 0 0 0 0 0 8.2462 3.0123 0.7623 C 0 0 0 0 0 0 6.9302 3.4795 0.5819 C 0 0 0 0 0 0 9.8216 1.3980 1.5052 O 0 0 0 0 0 0 10.1687 0.2149 2.0803 C 0 0 0 0 0 0 9.6810 -0.8474 1.3917 F 0 0 0 0 0 0 11.5186 0.0950 2.0829 F 0 0 0 0 0 0 9.7652 0.1410 3.3735 F 0 0 0 0 0 0 1.4022 7.3108 -0.9172 H 0 0 0 0 0 0 3.0110 7.0410 -0.2409 H 0 0 0 0 0 0 2.6249 6.4506 -1.8578 H 0 0 0 0 0 0 3.7921 2.5093 1.4043 H 0 0 0 0 0 0 5.2457 0.8555 1.9714 H 0 0 0 0 0 0 7.5258 0.0326 2.2894 H 0 0 0 0 0 0 9.0725 3.6208 0.4274 H 0 0 0 0 0 0 6.7809 4.4436 0.1204 H 0 0 0 0 0 0 0.7316 1.0059 0.9160 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M CHG 1 31 -1 M END > ZINC03794293 > 5.56505 > 0.000158268 > 1 > ZINC03794293-406 $$$$ ZINC03800096 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.5877 -1.5433 0.0408 C 0 0 0 0 0 0 -2.5575 -0.6144 0.2813 C 0 0 0 0 0 0 -1.2174 -0.9959 0.0566 C 0 0 0 0 0 0 -0.9902 -2.3063 -0.4096 C 0 0 0 0 0 0 -1.9706 -3.2061 -0.6399 N 0 0 0 0 0 0 -3.2422 -2.8240 -0.4193 C 0 0 0 0 0 0 -0.1017 -0.0679 0.2872 C 0 0 0 0 0 0 1.2782 -0.2200 -0.0378 C 0 0 0 0 0 0 1.8338 0.9489 0.3949 C 0 0 0 0 0 0 0.9060 1.7639 0.9426 O 0 0 0 0 0 0 -0.3217 1.0938 0.8884 N 0 0 0 0 0 0 3.2161 1.3024 0.2874 C 0 0 0 0 0 0 3.8396 2.4952 0.1940 C 0 0 0 0 0 0 3.2565 3.8117 0.0617 C 0 0 0 0 0 0 2.0711 4.1402 0.1003 O 0 0 0 0 0 0 4.3230 4.6208 -0.0739 N 0 0 0 0 0 0 5.5182 3.9830 0.0541 C 0 0 0 0 0 0 7.0850 4.5519 0.1217 S 0 0 0 0 0 0 5.1999 2.6842 0.1760 N 0 0 0 0 0 0 4.1915 6.0627 -0.3218 C 0 0 0 0 0 0 4.1098 6.3257 -1.8267 C 0 0 0 0 0 0 4.1901 5.3413 -2.5988 O 0 0 0 0 0 0 -4.6210 -1.2758 0.2033 H 0 0 0 0 0 0 -2.8012 0.3782 0.6321 H 0 0 0 0 0 0 0.0131 -2.6567 -0.6015 H 0 0 0 0 0 0 -4.0069 -3.5613 -0.6146 H 0 0 0 0 0 0 1.7801 -1.0392 -0.5266 H 0 0 0 0 0 0 3.8672 0.4459 0.3581 H 0 0 0 0 0 0 5.8888 1.9558 0.2456 H 0 0 0 0 0 0 3.2855 6.4561 0.1396 H 0 0 0 0 0 0 5.0186 6.6378 0.0921 H 0 0 0 0 0 0 3.9705 7.5150 -2.1752 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 26 1 0 0 0 7 11 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03800096 > -64.2921 > 6.95789e-05 > 1 > ZINC03800096-407 $$$$ ZINC03800110 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -5.6919 -4.5182 -0.5658 C 0 0 0 0 0 0 -5.2923 -3.5964 0.4475 C 0 0 0 0 0 0 -4.4733 -2.6002 -0.0203 C 0 0 0 0 0 0 -4.1752 -2.7817 -1.7310 S 0 0 0 0 0 0 -5.1705 -4.2119 -1.7957 C 0 0 0 0 0 0 -3.8865 -1.5107 0.7295 C 0 0 0 0 0 0 -3.0848 -0.4712 0.3602 C 0 0 0 0 0 0 -2.8484 0.2256 1.5766 C 0 0 0 0 0 0 -3.4897 -0.3343 2.5899 N 0 0 0 0 0 0 -4.1514 -1.4485 2.0608 O 0 0 0 0 0 0 -2.0192 1.4347 1.6966 C 0 0 0 0 0 0 -0.8996 1.7761 1.0228 C 0 0 0 0 0 0 -0.1237 0.9890 0.0912 C 0 0 0 0 0 0 -0.2104 -0.2122 -0.1689 O 0 0 0 0 0 0 0.8079 1.8490 -0.3566 N 0 0 0 0 0 0 0.8000 3.0494 0.2831 C 0 0 0 0 0 0 1.8173 4.3677 0.1880 S 0 0 0 0 0 0 -0.2451 2.9803 1.1241 N 0 0 0 0 0 0 1.7472 1.4946 -1.4293 C 0 0 0 0 0 0 1.0820 1.7097 -2.7904 C 0 0 0 0 0 0 -0.0820 2.1754 -2.8064 O 0 0 0 0 0 0 -6.3359 -5.3604 -0.3575 H 0 0 0 0 0 0 -5.6102 -3.6890 1.4758 H 0 0 0 0 0 0 -5.2989 -4.7301 -2.7350 H 0 0 0 0 0 0 -2.7114 -0.2597 -0.6320 H 0 0 0 0 0 0 -2.4339 2.1703 2.3673 H 0 0 0 0 0 0 -0.5371 3.7501 1.7011 H 0 0 0 0 0 0 2.6701 2.0716 -1.3959 H 0 0 0 0 0 0 2.0396 0.4469 -1.3559 H 0 0 0 0 0 0 1.7537 1.3948 -3.7926 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03800110 > -48.2069 > 0.000144909 > 1 > ZINC03800110-408 $$$$ ZINC03810544 3D Structure written by MMmdl. 31 34 0 0 1 0 999 V2000 0.3958 1.2231 0.4054 C 0 0 0 0 0 0 0.5062 -0.1621 0.1484 O 0 0 0 0 0 0 1.2230 -0.5860 -0.9035 C 0 0 0 0 0 0 1.8198 0.1562 -1.6864 O 0 0 0 0 0 0 1.2347 -2.0397 -1.0365 C 0 0 0 0 0 0 1.8396 -2.8740 -1.9563 C 0 0 0 0 0 0 1.5006 -4.1874 -1.6351 C 0 0 0 0 0 0 0.6943 -4.1582 -0.5042 C 0 0 0 0 0 0 0.5218 -2.8484 -0.1269 N 0 0 0 0 0 0 -0.1176 -2.5550 0.6327 H 0 0 0 0 0 0 0.1938 -5.3869 0.0581 C 0 0 0 0 0 0 -0.6121 -5.4637 1.2480 C 0 0 0 0 0 0 -0.9931 -6.7476 1.6834 C 0 0 0 0 0 0 -0.6035 -7.8702 0.9628 C 0 0 0 0 0 0 0.1412 -7.8245 -0.1500 N 0 0 0 0 0 0 0.5434 -6.6242 -0.5910 C 0 0 0 0 0 0 1.3892 -6.5558 -1.7832 C 0 0 0 0 0 0 1.8570 -5.3698 -2.2876 C 0 0 0 0 0 0 2.6218 -5.5556 -3.3902 O 0 0 0 0 0 0 2.5776 -6.9253 -3.5052 C 0 0 0 0 0 0 1.8586 -7.5959 -2.5781 N 0 0 0 0 0 0 -1.0815 -4.3073 2.1183 C 0 0 0 0 0 0 -1.2951 -3.1651 1.6492 O 0 0 0 0 0 0 1.3772 1.6636 0.5845 H 0 0 0 0 0 0 -0.0710 1.7372 -0.4355 H 0 0 0 0 0 0 -0.2194 1.3856 1.2902 H 0 0 0 0 0 0 2.4597 -2.6091 -2.7994 H 0 0 0 0 0 0 -1.5869 -6.8492 2.5804 H 0 0 0 0 0 0 -0.8993 -8.8546 1.2940 H 0 0 0 0 0 0 3.1036 -7.4170 -4.3101 H 0 0 0 0 0 0 -1.2939 -4.5378 3.3305 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 18 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 11 2 0 0 0 9 10 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 22 23 2 0 0 0 22 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03810544 > 22.1983 > 0.000175173 > 1 > ZINC03810544-409 $$$$ ZINC03817787 3D Structure written by MMmdl. 29 32 0 0 1 0 999 V2000 -3.6753 7.1300 -0.1697 C 0 0 0 0 0 0 -4.9932 6.7875 -0.0032 C 0 0 0 0 0 0 -5.1996 5.0591 0.1047 S 0 0 0 0 0 0 -3.4554 4.8623 -0.0798 C 0 0 0 0 0 0 -2.8187 6.0302 -0.2190 N 0 0 0 0 0 0 -2.8346 3.5381 -0.0865 C 0 0 0 0 0 0 -3.5126 2.3787 -0.1204 N 0 0 0 0 0 0 -4.5181 2.3101 -0.1407 H 0 0 0 0 0 0 -2.6146 1.3220 -0.1130 C 0 0 0 0 0 0 -1.3851 1.9278 -0.0753 C 0 0 0 0 0 0 -1.5212 3.3124 -0.0562 N 0 0 0 0 0 0 -0.0977 1.2389 -0.0167 C 0 0 0 0 0 0 1.0813 1.8345 0.2253 C 0 0 0 0 0 0 1.5832 3.2149 0.5008 C 0 0 2 0 0 0 1.4962 3.9888 -0.2628 H 0 0 0 0 0 0 2.9059 2.5648 0.5375 N 0 0 0 0 0 0 2.4070 1.3053 0.2404 C 0 0 0 0 0 0 2.7810 0.1530 0.1702 O 0 0 0 0 0 0 3.8574 2.9725 1.4558 C 0 0 0 0 0 0 3.2876 3.6667 2.4514 C 0 0 0 0 0 0 1.5414 3.8734 2.2180 S 0 0 0 0 0 0 5.3526 2.6153 1.2078 C 0 0 0 0 0 0 5.6347 2.1411 0.0857 O 0 0 0 0 0 0 -3.2571 8.1224 -0.2633 H 0 0 0 0 0 0 -5.8461 7.4450 0.0654 H 0 0 0 0 0 0 -2.9032 0.2810 -0.1251 H 0 0 0 0 0 0 -0.0987 0.1771 -0.2124 H 0 0 0 0 0 0 3.8137 4.0926 3.2928 H 0 0 0 0 0 0 6.1347 2.8977 2.1416 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 22 23 2 0 0 0 22 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03817787 > 14_R_21_16_13_15 > 22.5347 > 5.78816e-05 > 1 > 14_R_21_16_13_15 > 14_R_21_16_13_15 > ZINC03817787-410 $$$$ ZINC03817787 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 -3.4328 7.0452 0.4456 C 0 0 0 0 0 0 -4.7567 6.8344 0.1511 C 0 0 0 0 0 0 -5.0882 5.1589 -0.2006 S 0 0 0 0 0 0 -3.3852 4.8049 0.0690 C 0 0 0 0 0 0 -2.6645 5.8779 0.3939 N 0 0 0 0 0 0 -2.8334 3.4671 -0.0480 C 0 0 0 0 0 0 -3.4729 2.3394 -0.3947 N 0 0 0 0 0 0 -4.4600 2.2952 -0.6247 H 0 0 0 0 0 0 -2.5955 1.2782 -0.3862 C 0 0 0 0 0 0 -1.3882 1.8075 -0.0106 C 0 0 0 0 0 0 -0.1151 1.1007 0.1221 C 0 0 0 0 0 0 1.0867 1.6991 0.1394 C 0 0 0 0 0 0 1.6333 3.0770 -0.0363 C 0 0 2 0 0 0 1.7032 3.5242 -1.0295 H 0 0 0 0 0 0 2.8899 2.4684 0.4073 N 0 0 0 0 0 0 2.3902 1.1744 0.4002 C 0 0 0 0 0 0 2.7139 0.0437 0.6898 O 0 0 0 0 0 0 3.7010 3.1442 1.2979 C 0 0 0 0 0 0 3.0370 4.1439 1.8965 C 0 0 0 0 0 0 1.3733 4.2991 1.3078 S 0 0 0 0 0 0 5.1831 2.7011 1.4394 C 0 0 0 0 0 0 5.5950 1.8933 0.5802 O 0 0 0 0 0 0 -2.9559 7.9825 0.7006 H 0 0 0 0 0 0 -5.5517 7.5674 0.1232 H 0 0 0 0 0 0 -2.8756 0.2608 -0.6369 H 0 0 0 0 0 0 -0.1505 0.0370 0.3174 H 0 0 0 0 0 0 3.4613 4.8166 2.6288 H 0 0 0 0 0 0 5.8155 3.2508 2.3644 O 0 5 0 0 0 0 -1.5573 3.1508 0.1800 N 0 3 0 0 0 0 -0.8554 3.8196 0.4914 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 29 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 18 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 29 30 1 0 0 0 M CHG 2 28 -1 29 1 M END > ZINC03817787 > 13_R_20_15_12_14 > -7.92877 > 8.3624e-05 > 1 > 13_R_20_15_12_14 > 13_R_20_15_12_14 > ZINC03817787-411 $$$$ ZINC03823592 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 3.5675 -1.3020 4.5110 C 0 0 0 0 0 0 2.7390 -0.7526 3.5123 C 0 0 0 0 0 0 1.6632 0.0905 3.8676 C 0 0 0 0 0 0 1.4235 0.3739 5.2289 C 0 0 0 0 0 0 2.2514 -0.1747 6.2298 C 0 0 0 0 0 0 3.3243 -1.0128 5.8677 C 0 0 0 0 0 0 4.3409 -1.6851 7.0890 Cl 0 0 0 0 0 0 0.3379 1.2170 5.5762 N 0 0 0 0 0 0 0.1701 1.4140 6.5476 H 0 0 0 0 0 0 -0.5156 1.7972 4.7114 C 0 0 0 0 0 0 -1.4092 2.5142 5.1613 O 0 0 0 0 0 0 -0.2678 1.4963 3.2898 C 0 0 0 0 0 0 0.7515 0.7011 2.8849 C 0 0 0 0 0 0 1.0315 0.4278 1.5984 O 0 0 0 0 0 0 -1.4043 2.3619 2.2312 S 0 0 0 0 0 0 -2.5027 1.0596 1.5852 C 0 0 0 0 0 0 -2.0672 0.2990 0.3383 C 0 0 0 0 0 0 -0.9243 0.5438 -0.1083 O 0 0 0 0 0 0 4.3881 -1.9467 4.2335 H 0 0 0 0 0 0 2.9265 -0.9797 2.4724 H 0 0 0 0 0 0 2.0721 0.0392 7.2725 H 0 0 0 0 0 0 0.2704 0.6413 1.0344 H 0 0 0 0 0 0 -3.4587 1.5248 1.3495 H 0 0 0 0 0 0 -2.6982 0.3366 2.3758 H 0 0 0 0 0 0 -2.8716 -0.5318 -0.1319 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 22 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 23 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC03823592 > 3.46585 > 7.17063e-05 > 1 > ZINC03823592-412 $$$$ ZINC03826275 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.0995 5.9093 5.9584 C 0 0 0 0 0 0 0.3040 6.0083 4.8011 C 0 0 0 0 0 0 0.6822 5.3083 3.6406 C 0 0 0 0 0 0 1.8536 4.4966 3.6062 C 0 0 0 0 0 0 2.6301 4.4188 4.7805 C 0 0 0 0 0 0 2.2608 5.1146 5.9455 C 0 0 0 0 0 0 3.2329 4.9970 7.3646 Cl 0 0 0 0 0 0 2.1119 3.8631 2.3981 N 0 0 0 0 0 0 1.1527 4.1579 1.5083 C 0 0 0 0 0 0 -0.1162 5.2547 2.0733 S 0 0 0 0 0 0 1.1443 3.6025 0.1137 C 0 0 0 0 0 0 1.3275 2.1602 0.1021 N 0 0 0 0 0 0 0.3070 1.3797 0.6928 C 0 0 0 0 0 0 -0.7493 1.8802 1.0902 O 0 0 0 0 0 0 0.5927 -0.0430 0.7849 C 0 0 0 0 0 0 1.7555 -0.5406 0.3189 C 0 0 0 0 0 0 2.7368 0.2438 -0.2572 N 0 0 0 0 0 0 2.5586 1.6409 -0.3625 C 0 0 0 0 0 0 3.4336 2.3801 -0.8221 O 0 0 0 0 0 0 3.9244 -0.3619 -0.8222 C 0 0 0 0 0 0 3.5924 -1.3894 -1.9032 C 0 0 0 0 0 0 3.5369 -0.9886 -3.0841 O 0 0 0 0 0 0 0.8244 6.4387 6.8597 H 0 0 0 0 0 0 -0.5911 6.6116 4.7944 H 0 0 0 0 0 0 3.5196 3.8096 4.7709 H 0 0 0 0 0 0 1.9010 4.0946 -0.4958 H 0 0 0 0 0 0 0.1823 3.7859 -0.3675 H 0 0 0 0 0 0 -0.1396 -0.7060 1.2186 H 0 0 0 0 0 0 1.9234 -1.6066 0.3878 H 0 0 0 0 0 0 4.5924 0.3953 -1.2298 H 0 0 0 0 0 0 4.4304 -0.8426 0.0144 H 0 0 0 0 0 0 3.3408 -2.5497 -1.5093 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03826275 > -61.8908 > 7.80842e-05 > 1 > ZINC03826275-413 $$$$ ZINC03845265 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -6.2683 1.6891 -0.0314 C 0 0 0 0 0 0 -6.2832 3.0947 -0.0320 C 0 0 0 0 0 0 -5.0751 3.8093 0.0720 C 0 0 0 0 0 0 -3.8372 3.1290 0.1713 C 0 0 0 0 0 0 -3.8249 1.7117 0.1713 C 0 0 0 0 0 0 -5.0449 1.0014 0.0721 C 0 0 0 0 0 0 -2.5501 0.9568 0.2814 C 0 0 0 0 0 0 -2.5357 -0.2609 0.4653 O 0 0 0 0 0 0 -1.2973 1.7522 0.1032 C 0 0 0 0 0 0 -0.0961 1.0301 -0.0538 C 0 0 0 0 0 0 1.1176 1.6953 -0.2581 C 0 0 0 0 0 0 1.1612 3.0987 -0.3223 C 0 0 0 0 0 0 -0.0354 3.8560 -0.1753 C 0 0 0 0 0 0 -1.2824 3.1815 0.0699 C 0 0 0 0 0 0 -2.5796 3.9223 0.3045 C 0 0 0 0 0 0 -2.6469 5.1109 0.6087 O 0 0 0 0 0 0 0.0421 5.3147 -0.3199 C 0 0 0 0 0 0 0.0903 6.4662 -0.4391 N 0 0 0 0 0 0 2.7325 3.8765 -0.6129 S 0 0 0 0 0 0 4.0304 2.7335 -0.0297 C 0 0 0 0 0 0 5.4344 3.2868 0.1936 C 0 0 0 0 0 0 5.5970 4.0491 1.1706 O 0 0 0 0 0 0 -7.1945 1.1376 -0.1079 H 0 0 0 0 0 0 -7.2207 3.6269 -0.1080 H 0 0 0 0 0 0 -5.1032 4.8910 0.0773 H 0 0 0 0 0 0 -5.0463 -0.0804 0.0743 H 0 0 0 0 0 0 -0.0925 -0.0515 -0.0261 H 0 0 0 0 0 0 2.0154 1.1099 -0.3846 H 0 0 0 0 0 0 3.7134 2.3120 0.9232 H 0 0 0 0 0 0 4.1079 1.9055 -0.7331 H 0 0 0 0 0 0 6.3284 2.8955 -0.5880 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 3 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03845265 > 33.9181 > 9.77008e-05 > 1 > ZINC03845265-414 $$$$ ZINC03845285 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -6.2450 1.7301 0.1768 C 0 0 0 0 0 0 -6.2412 3.1351 0.2072 C 0 0 0 0 0 0 -5.0195 3.8335 0.1896 C 0 0 0 0 0 0 -3.7865 3.1385 0.1376 C 0 0 0 0 0 0 -3.7925 1.7210 0.1066 C 0 0 0 0 0 0 -5.0267 1.0277 0.1282 C 0 0 0 0 0 0 -2.5257 0.9434 0.0576 C 0 0 0 0 0 0 -2.5252 -0.2856 0.1481 O 0 0 0 0 0 0 -1.2689 1.7237 -0.1388 C 0 0 0 0 0 0 -0.0771 0.9894 -0.3410 C 0 0 0 0 0 0 1.1445 1.6446 -0.5476 C 0 0 0 0 0 0 1.1910 3.0457 -0.5694 C 0 0 0 0 0 0 0.0102 3.8049 -0.3811 C 0 0 0 0 0 0 -1.2410 3.1525 -0.1354 C 0 0 0 0 0 0 -2.5132 3.9195 0.1356 C 0 0 0 0 0 0 -2.5395 5.1322 0.3612 O 0 0 0 0 0 0 0.1477 5.1413 -0.4519 N 0 0 0 0 0 0 2.7457 3.8540 -0.8324 S 0 0 0 0 0 0 3.9724 2.8975 0.1211 C 0 0 0 0 0 0 5.2594 3.5861 0.5712 C 0 0 0 0 0 0 5.2070 4.8056 0.8417 O 0 0 0 0 0 0 -7.1809 1.1902 0.1921 H 0 0 0 0 0 0 -7.1740 3.6792 0.2464 H 0 0 0 0 0 0 -5.0335 4.9149 0.2172 H 0 0 0 0 0 0 -5.0436 -0.0537 0.1069 H 0 0 0 0 0 0 -0.0869 -0.0921 -0.3394 H 0 0 0 0 0 0 2.0469 1.0712 -0.6994 H 0 0 0 0 0 0 1.1149 5.4585 -0.4221 H 0 0 0 0 0 0 -0.5145 5.7317 0.0347 H 0 0 0 0 0 0 3.4908 2.5417 1.0304 H 0 0 0 0 0 0 4.2446 2.0148 -0.4559 H 0 0 0 0 0 0 6.2722 2.8600 0.6746 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03845285 > 44.4021 > 7.71585e-05 > 1 > ZINC03845285-415 $$$$ ZINC03850740 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -2.3601 1.3948 0.7366 C 0 0 0 0 0 0 -2.3708 -0.0115 0.6933 C 0 0 0 0 0 0 -1.2097 -0.7118 0.3137 C 0 0 0 0 0 0 -0.0260 -0.0114 -0.0154 C 0 0 0 0 0 0 -0.0151 1.4022 0.0286 C 0 0 0 0 0 0 -1.1882 2.0993 0.4004 C 0 0 0 0 0 0 1.2089 2.1568 -0.3488 C 0 0 0 0 0 0 1.1206 3.3199 -0.7374 O 0 0 0 0 0 0 2.4975 1.3999 -0.2239 C 0 0 0 0 0 0 3.7233 2.0986 -0.0505 C 0 0 0 0 0 0 4.9254 1.3932 0.0438 C 0 0 0 0 0 0 4.9545 -0.0038 0.0044 C 0 0 0 0 0 0 3.7400 -0.7414 -0.1229 C 0 0 0 0 0 0 2.4999 -0.0344 -0.2639 C 0 0 0 0 0 0 1.1866 -0.7614 -0.4392 C 0 0 0 0 0 0 1.0810 -1.9000 -0.9022 O 0 0 0 0 0 0 3.7675 -2.0877 -0.0777 N 0 0 0 0 0 0 6.6336 -0.6820 0.1332 S 0 0 0 0 0 0 7.0313 -0.3185 1.5017 O 0 0 0 0 0 0 6.4900 -2.1285 -0.1097 O 0 0 0 0 0 0 3.8625 4.1146 0.1229 Br 0 0 0 0 0 0 -3.2514 1.9344 1.0229 H 0 0 0 0 0 0 -3.2699 -0.5546 0.9468 H 0 0 0 0 0 0 -1.2267 -1.7928 0.2752 H 0 0 0 0 0 0 -1.1896 3.1807 0.4275 H 0 0 0 0 0 0 5.8639 1.9158 0.1647 H 0 0 0 0 0 0 3.1000 -2.6152 -0.6241 H 0 0 0 0 0 0 4.7295 -2.4656 -0.1114 H 0 0 0 0 0 0 7.3602 0.0442 -0.9201 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03850740 > 85.3639 > 6.63733e-05 > 1 > ZINC03850740-416 $$$$ ZINC03855851 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.5965 3.8983 5.0358 C 0 0 0 0 0 0 3.2000 3.6141 3.7953 C 0 0 0 0 0 0 2.7431 4.2432 2.6173 C 0 0 0 0 0 0 1.6784 5.1706 2.6969 C 0 0 0 0 0 0 1.0822 5.4624 3.9395 C 0 0 0 0 0 0 1.5377 4.8233 5.1072 C 0 0 0 0 0 0 0.0781 6.3661 4.0201 F 0 0 0 0 0 0 3.3501 3.9478 1.4530 N 0 0 0 0 0 0 2.6843 3.9141 -0.1390 S 0 0 0 0 0 0 3.6885 3.1926 -0.9354 O 0 0 0 0 0 0 2.3410 5.3101 -0.4489 O 0 0 0 0 0 0 1.2044 2.9125 0.0377 C 0 0 0 0 0 0 -0.0561 3.4819 -0.2256 C 0 0 0 0 0 0 -1.2277 2.7059 -0.0790 C 0 0 0 0 0 0 -1.1183 1.3594 0.3343 C 0 0 0 0 0 0 0.1428 0.7923 0.6028 C 0 0 0 0 0 0 1.3084 1.5680 0.4579 C 0 0 0 0 0 0 2.5115 1.0110 0.7475 F 0 0 0 0 0 0 -2.5757 3.3053 -0.3593 C 0 0 0 0 0 0 -2.6299 4.4977 -0.7281 O 0 0 0 0 0 0 2.9455 3.4080 5.9324 H 0 0 0 0 0 0 4.0117 2.9019 3.7571 H 0 0 0 0 0 0 1.3102 5.6785 1.8171 H 0 0 0 0 0 0 1.0708 5.0499 6.0542 H 0 0 0 0 0 0 4.1449 3.3340 1.5119 H 0 0 0 0 0 0 -0.1337 4.5129 -0.5415 H 0 0 0 0 0 0 -2.0187 0.7705 0.4445 H 0 0 0 0 0 0 0.2138 -0.2354 0.9238 H 0 0 0 0 0 0 -3.5882 2.5866 -0.2120 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03855851 > -10.1079 > 0.000113994 > 1 > ZINC03855851-417 $$$$ ZINC03855855 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.3282 -1.1416 -3.0377 C 0 0 0 0 0 0 1.7750 -0.9411 -1.7563 C 0 0 0 0 0 0 0.4883 -0.3798 -1.6337 C 0 0 0 0 0 0 -0.2449 -0.0102 -2.7785 C 0 0 0 0 0 0 0.3125 -0.2119 -4.0580 C 0 0 0 0 0 0 1.5960 -0.7800 -4.1863 C 0 0 0 0 0 0 2.1237 -0.9863 -5.4150 F 0 0 0 0 0 0 -0.2177 -0.1073 -0.0082 S 0 0 0 0 0 0 0.5794 -0.8109 1.0083 O 0 0 0 0 0 0 -1.6774 -0.2652 -0.0819 O 0 0 0 0 0 0 0.0379 1.5723 0.2510 N 0 0 0 0 0 0 1.1424 2.2763 -0.0416 C 0 0 0 0 0 0 2.4203 1.8240 0.3457 C 0 0 0 0 0 0 3.5634 2.5672 -0.0003 C 0 0 0 0 0 0 3.4369 3.7619 -0.7346 C 0 0 0 0 0 0 2.1533 4.2306 -1.1236 C 0 0 0 0 0 0 1.0157 3.4800 -0.7592 C 0 0 0 0 0 0 1.9697 5.4974 -1.9200 C 0 0 0 0 0 0 2.9928 6.1555 -2.2266 O 0 0 0 0 0 0 4.5669 4.4521 -1.0627 O 0 0 0 0 0 0 3.3150 -1.5671 -3.1437 H 0 0 0 0 0 0 2.3300 -1.2062 -0.8684 H 0 0 0 0 0 0 -1.2245 0.4310 -2.6661 H 0 0 0 0 0 0 -0.2383 0.0729 -4.9421 H 0 0 0 0 0 0 -0.8152 2.0957 0.1416 H 0 0 0 0 0 0 2.5333 0.9122 0.9129 H 0 0 0 0 0 0 4.5433 2.2243 0.2950 H 0 0 0 0 0 0 0.0443 3.8433 -1.0636 H 0 0 0 0 0 0 4.2382 5.2242 -1.5558 H 0 0 0 0 0 0 0.8140 5.8421 -2.2520 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 20 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC03855855 > -23.3262 > 0.000126784 > 1 > ZINC03855855-418 $$$$ ZINC03855885 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.6343 6.8188 -1.1807 C 0 0 0 0 0 0 -1.8401 7.5483 -1.1661 C 0 0 0 0 0 0 -2.4441 7.9147 0.0566 C 0 0 0 0 0 0 -1.8218 7.5385 1.2672 C 0 0 0 0 0 0 -0.6160 6.8091 1.2579 C 0 0 0 0 0 0 -0.0161 6.4523 0.0326 C 0 0 0 0 0 0 1.2635 5.6459 0.0197 C 0 0 0 0 0 0 0.9661 4.2259 0.0144 N 0 0 0 0 0 0 1.8883 3.2618 0.0032 C 0 0 0 0 0 0 3.0976 3.4854 -0.0039 O 0 0 0 0 0 0 1.3748 1.8800 -0.0003 C 0 0 0 0 0 0 2.0517 0.6871 -0.0110 C 0 0 0 0 0 0 1.0712 -0.3451 -0.0095 C 0 0 0 0 0 0 -0.1221 0.3124 0.0019 C 0 0 0 0 0 0 0.0243 1.6609 0.0078 O 0 0 0 0 0 0 -1.9275 -0.5901 0.0097 Br 0 0 0 0 0 0 -3.7333 8.6921 0.0694 C 0 0 0 0 0 0 -4.2392 8.9970 1.1729 O 0 0 0 0 0 0 -0.1935 6.5443 -2.1272 H 0 0 0 0 0 0 -2.3201 7.8352 -2.0912 H 0 0 0 0 0 0 -2.2879 7.8180 2.2017 H 0 0 0 0 0 0 -0.1612 6.5269 2.1955 H 0 0 0 0 0 0 1.8675 5.8970 0.8934 H 0 0 0 0 0 0 1.8555 5.9061 -0.8595 H 0 0 0 0 0 0 -0.0082 3.9601 0.0198 H 0 0 0 0 0 0 3.1275 0.5873 -0.0188 H 0 0 0 0 0 0 1.2139 -1.4153 -0.0159 H 0 0 0 0 0 0 -4.2557 9.0058 -1.0239 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03855885 > -14.0644 > 0.000108338 > 1 > ZINC03855885-419 $$$$ ZINC03855891 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.4852 1.9424 0.2630 C 0 0 0 0 0 0 0.2169 1.3078 0.3167 O 0 0 0 0 0 0 0.1712 -0.0728 0.2790 C 0 0 0 0 0 0 1.3312 -0.8846 0.3689 C 0 0 0 0 0 0 1.2255 -2.2887 0.3698 C 0 0 0 0 0 0 -0.0335 -2.9170 0.2816 C 0 0 0 0 0 0 -1.1907 -2.1187 0.1739 C 0 0 0 0 0 0 -1.0896 -0.7141 0.1727 C 0 0 0 0 0 0 -2.6097 0.2512 0.0865 S 0 0 0 0 0 0 -2.4582 1.3655 -0.8624 O 0 0 0 0 0 0 -3.7883 -0.6268 0.0265 O 0 0 0 0 0 0 -2.6911 1.0144 1.6323 N 0 0 0 0 0 0 -2.5529 0.4703 2.8541 C 0 0 0 0 0 0 -2.7963 -0.9009 3.0963 C 0 0 0 0 0 0 -2.6312 -1.4351 4.3888 C 0 0 0 0 0 0 -2.2332 -0.6022 5.4501 C 0 0 0 0 0 0 -1.9977 0.7652 5.2179 C 0 0 0 0 0 0 -2.1573 1.3001 3.9247 C 0 0 0 0 0 0 -2.0813 -1.1099 6.6957 F 0 0 0 0 0 0 -0.1419 -4.4145 0.3151 C 0 0 0 0 0 0 -1.2805 -4.9292 0.2841 O 0 0 0 0 0 0 2.0759 1.7266 1.1541 H 0 0 0 0 0 0 2.0445 1.6440 -0.6250 H 0 0 0 0 0 0 1.3438 3.0219 0.2152 H 0 0 0 0 0 0 2.3196 -0.4628 0.4541 H 0 0 0 0 0 0 2.1109 -2.9043 0.4502 H 0 0 0 0 0 0 -2.1585 -2.5948 0.1046 H 0 0 0 0 0 0 -2.4791 1.9934 1.5523 H 0 0 0 0 0 0 -3.1101 -1.5632 2.3019 H 0 0 0 0 0 0 -2.8089 -2.4863 4.5625 H 0 0 0 0 0 0 -1.6925 1.3999 6.0356 H 0 0 0 0 0 0 -1.9685 2.3509 3.7638 H 0 0 0 0 0 0 0.9103 -5.0869 0.3841 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03855891 > -8.3402 > 0.000125695 > 1 > ZINC03855891-420 $$$$ ZINC03855912 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 4.0466 -3.0011 -3.6590 C 0 0 0 0 0 0 3.0003 -3.4573 -2.8345 C 0 0 0 0 0 0 1.9893 -2.5679 -2.4118 C 0 0 0 0 0 0 2.0197 -1.2262 -2.8437 C 0 0 0 0 0 0 3.0699 -0.7703 -3.6620 C 0 0 0 0 0 0 4.0905 -1.6532 -4.0719 C 0 0 0 0 0 0 5.2417 -1.1498 -4.9369 C 0 0 0 0 0 0 4.7535 -0.8461 -6.3553 C 0 0 0 0 0 0 4.2028 0.2621 -6.5427 O 0 0 0 0 0 0 0.9957 -2.9736 -1.6029 N 0 0 0 0 0 0 1.1023 -3.9905 -0.2193 S 0 0 0 0 0 0 1.2959 -5.3591 -0.7205 O 0 0 0 0 0 0 -0.0634 -3.6319 0.6018 O 0 0 0 0 0 0 2.5927 -3.4245 0.6018 C 0 0 0 0 0 0 2.5458 -2.2608 1.3944 C 0 0 0 0 0 0 3.7168 -1.8062 2.0351 C 0 0 0 0 0 0 4.9255 -2.5141 1.8797 C 0 0 0 0 0 0 4.9685 -3.6757 1.0827 C 0 0 0 0 0 0 3.7993 -4.1347 0.4418 C 0 0 0 0 0 0 6.0457 -2.0800 2.5020 F 0 0 0 0 0 0 4.8120 -3.6881 -3.9890 H 0 0 0 0 0 0 2.9764 -4.4972 -2.5447 H 0 0 0 0 0 0 1.2498 -0.5285 -2.5515 H 0 0 0 0 0 0 3.0914 0.2563 -4.0022 H 0 0 0 0 0 0 5.6603 -0.2414 -4.5055 H 0 0 0 0 0 0 6.0440 -1.8854 -4.9842 H 0 0 0 0 0 0 0.1894 -2.3736 -1.5801 H 0 0 0 0 0 0 1.6133 -1.7266 1.5020 H 0 0 0 0 0 0 3.6933 -0.9146 2.6438 H 0 0 0 0 0 0 5.8995 -4.2094 0.9618 H 0 0 0 0 0 0 3.8213 -5.0204 -0.1765 H 0 0 0 0 0 0 4.9764 -1.7098 -7.2315 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03855912 > -9.3952 > 0.000116283 > 1 > ZINC03855912-421 $$$$ ZINC03863994 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 3.6474 2.5475 0.0810 C 0 0 0 0 0 0 2.4070 1.6532 -0.0108 C 0 0 0 0 0 0 1.1336 2.2005 -0.3703 C 0 0 0 0 0 0 0.0049 1.3499 -0.3726 C 0 0 0 0 0 0 0.1145 -0.0150 -0.0658 C 0 0 0 0 0 0 1.3678 -0.5593 0.2482 C 0 0 0 0 0 0 2.5173 0.2641 0.2847 C 0 0 0 0 0 0 3.8081 -0.2663 0.5617 N 0 0 0 0 0 0 4.1770 -1.4065 1.1657 C 0 0 0 0 0 0 3.4163 -2.2689 1.6036 O 0 0 0 0 0 0 5.6355 -1.5848 1.2948 C 0 0 0 0 0 0 6.3537 -2.6129 1.8507 C 0 0 0 0 0 0 7.7309 -2.2796 1.7114 C 0 0 0 0 0 0 7.7314 -1.0722 1.0804 C 0 0 0 0 0 0 6.4804 -0.6213 0.8132 O 0 0 0 0 0 0 9.3919 -0.0387 0.5813 Br 0 0 0 0 0 0 0.9117 3.6489 -0.7645 C 0 0 0 0 0 0 1.8747 4.3649 -1.1189 O 0 0 0 0 0 0 3.9747 2.8322 -0.9195 H 0 0 0 0 0 0 3.4084 3.4607 0.6269 H 0 0 0 0 0 0 4.4924 2.1083 0.6049 H 0 0 0 0 0 0 -0.9608 1.7611 -0.6320 H 0 0 0 0 0 0 -0.7628 -0.6430 -0.0879 H 0 0 0 0 0 0 1.4203 -1.6174 0.4493 H 0 0 0 0 0 0 4.5728 0.3402 0.3127 H 0 0 0 0 0 0 5.9209 -3.4946 2.3013 H 0 0 0 0 0 0 8.5984 -2.8398 2.0265 H 0 0 0 0 0 0 -0.2584 4.0935 -0.7527 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03863994 > 2.7104 > 9.98451e-05 > 1 > ZINC03863994-422 $$$$ ZINC03864638 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.8278 1.5652 -1.4627 C 0 0 0 0 0 0 -0.0389 1.5637 -0.1295 C 0 0 1 0 0 0 -0.6780 2.1089 0.5645 H 0 0 0 0 0 0 0.0621 0.1764 0.5219 C 0 0 0 0 0 0 1.0944 -0.0629 1.1897 O 0 0 0 0 0 0 1.3182 2.1847 -0.1974 N 0 0 0 0 0 0 1.6334 3.1473 0.7035 C 0 0 0 0 0 0 0.7825 3.8058 1.3037 O 0 0 0 0 0 0 3.0679 3.4024 0.7815 C 0 0 0 0 0 0 3.7347 4.1020 1.7447 C 0 0 0 0 0 0 3.3162 4.6785 3.0464 C 0 0 0 0 0 0 2.1388 4.5994 3.8233 C 0 0 0 0 0 0 2.0877 5.2765 5.0629 C 0 0 0 0 0 0 3.2035 6.0040 5.5381 C 0 0 0 0 0 0 4.3956 6.0442 4.7857 C 0 0 0 0 0 0 4.4113 5.3636 3.5567 C 0 0 0 0 0 0 5.4822 5.2017 2.6883 N 0 0 0 0 0 0 5.1607 4.4449 1.6350 C 0 0 0 0 0 0 5.9738 4.1636 0.7579 O 0 0 0 0 0 0 3.7621 2.6447 -0.6415 S 0 0 0 0 0 0 2.3144 1.7892 -1.0429 C 0 0 0 0 0 0 2.3364 0.7473 -2.3548 S 0 0 0 0 0 0 -0.7300 2.5116 -1.9918 H 0 0 0 0 0 0 -0.5324 0.7535 -2.1255 H 0 0 0 0 0 0 -1.8871 1.4056 -1.2597 H 0 0 0 0 0 0 1.2838 4.0153 3.5277 H 0 0 0 0 0 0 1.1868 5.2213 5.6570 H 0 0 0 0 0 0 3.1487 6.5090 6.4912 H 0 0 0 0 0 0 5.2659 6.5671 5.1531 H 0 0 0 0 0 0 6.4022 5.5726 2.8544 H 0 0 0 0 0 0 -0.9007 -0.6023 0.3662 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 6 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 M CHG 1 31 -1 M END > ZINC03864638 > 2_S_6_4_1_3 > -16.3543 > 7.82262e-05 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC03864638-423 $$$$ ZINC03877366 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 0.5422 -0.0237 -0.5428 C 0 0 0 0 0 0 0.3282 1.3617 -0.4030 C 0 0 0 0 0 0 1.2926 2.1665 0.2312 C 0 0 0 0 0 0 2.4744 1.5871 0.7274 C 0 0 0 0 0 0 2.6901 0.2026 0.5886 C 0 0 0 0 0 0 1.7301 -0.6134 -0.0454 C 0 0 0 0 0 0 2.0404 -1.9944 -0.1356 N 0 0 0 0 0 0 1.3673 -3.0238 -0.6621 C 0 0 0 0 0 0 0.2619 -2.9302 -1.2067 O 0 0 0 0 0 0 2.0087 -4.3553 -0.5753 C 0 0 0 0 0 0 3.1843 -4.9107 -0.0779 C 0 0 0 0 0 0 3.1738 -6.2977 -0.3321 N 0 0 0 0 0 0 0.4047 -5.3161 -1.5623 H 0 0 0 0 0 0 2.0291 -6.5204 -0.9534 C 0 0 0 0 0 0 1.3064 -5.4161 -1.1223 N 0 0 0 0 0 0 4.3111 -4.1942 0.6229 C 0 0 0 0 0 0 4.2367 -2.9562 0.8072 O 0 0 0 0 0 0 0.9781 4.1521 0.4277 Br 0 0 0 0 0 0 -0.2171 -0.6113 -1.0339 H 0 0 0 0 0 0 -0.5778 1.8079 -0.7830 H 0 0 0 0 0 0 3.2164 2.2012 1.2144 H 0 0 0 0 0 0 3.6008 -0.2417 0.9713 H 0 0 0 0 0 0 2.9517 -2.2825 0.2755 H 0 0 0 0 0 0 1.7171 -7.4989 -1.2874 H 0 0 0 0 0 0 5.3107 -4.8320 1.0161 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 14 2 0 0 0 13 15 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC03877366 > -11.5773 > 0.000149831 > 1 > ZINC03877366-424 $$$$ ZINC03877366 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 0.5483 -0.0116 -0.5518 C 0 0 0 0 0 0 0.3454 1.3739 -0.3968 C 0 0 0 0 0 0 1.3102 2.1629 0.2558 C 0 0 0 0 0 0 2.4818 1.5670 0.7557 C 0 0 0 0 0 0 2.6877 0.1826 0.6025 C 0 0 0 0 0 0 1.7267 -0.6184 -0.0504 C 0 0 0 0 0 0 2.0268 -2.0018 -0.1542 N 0 0 0 0 0 0 1.3392 -3.0117 -0.7036 C 0 0 0 0 0 0 0.2427 -2.9060 -1.2566 O 0 0 0 0 0 0 1.9352 -4.3907 -0.6520 C 0 0 0 0 0 0 3.1077 -4.8648 -0.1288 C 0 0 0 0 0 0 3.1519 -6.2002 -0.3572 N 0 0 0 0 0 0 3.9618 -6.7271 -0.0334 H 0 0 0 0 0 0 2.0422 -6.5842 -1.0093 C 0 0 0 0 0 0 4.2344 -4.2144 0.5823 C 0 0 0 0 0 0 4.2034 -2.9889 0.7970 O 0 0 0 0 0 0 1.0109 4.1476 0.4734 Br 0 0 0 0 0 0 -0.2165 -0.5788 -1.0581 H 0 0 0 0 0 0 -0.5526 1.8358 -0.7789 H 0 0 0 0 0 0 3.2229 2.1719 1.2568 H 0 0 0 0 0 0 3.5934 -0.2663 0.9911 H 0 0 0 0 0 0 2.9344 -2.2870 0.2662 H 0 0 0 0 0 0 1.8027 -7.5869 -1.3232 H 0 0 0 0 0 0 5.1532 -4.9875 0.9167 O 0 5 0 0 0 0 1.2953 -5.4756 -1.1907 N 0 3 0 0 0 0 0.3928 -5.3976 -1.6475 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 23 1 0 0 0 14 25 2 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 25 26 1 0 0 0 M CHG 2 24 -1 25 1 M END > ZINC03877366 > -77.2947 > 0.000170254 > 1 > ZINC03877366-425 $$$$ ZINC03878830 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -2.3041 0.8728 1.2955 C 0 0 0 0 0 0 -2.1765 -0.5283 1.3197 C 0 0 0 0 0 0 -0.9894 -1.1339 0.8648 C 0 0 0 0 0 0 0.0828 -0.3422 0.3926 C 0 0 0 0 0 0 -0.0450 1.0661 0.3685 C 0 0 0 0 0 0 -1.2443 1.6670 0.8168 C 0 0 0 0 0 0 1.0589 1.9117 -0.1588 C 0 0 0 0 0 0 0.8194 3.0368 -0.5937 O 0 0 0 0 0 0 2.4222 1.2899 -0.1160 C 0 0 0 0 0 0 3.5833 2.1057 -0.0913 C 0 0 0 0 0 0 4.8538 1.5218 -0.0690 C 0 0 0 0 0 0 5.0366 0.1288 -0.0322 C 0 0 0 0 0 0 3.8765 -0.7075 -0.0036 C 0 0 0 0 0 0 2.5653 -0.1349 -0.0807 C 0 0 0 0 0 0 1.3219 -0.9931 -0.1111 C 0 0 0 0 0 0 1.2862 -2.1533 -0.5297 O 0 0 0 0 0 0 4.0394 -2.0356 0.1367 N 0 0 0 0 0 0 6.4699 -0.3806 -0.0323 C 0 0 0 0 0 0 6.6933 -1.6103 -0.1352 O 0 0 0 0 0 0 3.5386 4.1333 -0.0434 Br 0 0 0 0 0 0 -3.2159 1.3394 1.6395 H 0 0 0 0 0 0 -2.9896 -1.1404 1.6825 H 0 0 0 0 0 0 -0.8993 -2.2119 0.8782 H 0 0 0 0 0 0 -1.3520 2.7431 0.7929 H 0 0 0 0 0 0 5.7213 2.1664 -0.0675 H 0 0 0 0 0 0 3.4717 -2.6387 -0.4402 H 0 0 0 0 0 0 5.0514 -2.2451 0.0534 H 0 0 0 0 0 0 7.4018 0.4513 0.0493 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03878830 > 60.6285 > 0.000135034 > 1 > ZINC03878830-426 $$$$ ZINC03879005 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -3.6200 1.7099 -0.5320 C 0 0 0 0 0 0 -2.4318 1.4100 0.1630 C 0 0 0 0 0 0 -1.3624 2.3274 0.1622 C 0 0 0 0 0 0 -1.4981 3.5559 -0.5192 C 0 0 0 0 0 0 -2.6882 3.8512 -1.2123 C 0 0 0 0 0 0 -3.7577 2.9300 -1.2289 C 0 0 0 0 0 0 -5.0250 3.2442 -1.9773 C 0 0 0 0 0 0 -5.9502 2.4019 -1.9674 O 0 0 0 0 0 0 -0.2297 2.0204 0.8241 N 0 0 0 0 0 0 1.0845 2.1891 0.5617 C 0 0 0 0 0 0 1.4921 2.3213 -0.7803 C 0 0 0 0 0 0 2.8437 2.4975 -1.1116 C 0 0 0 0 0 0 3.7983 2.5339 -0.1022 C 0 0 0 0 0 0 3.4053 2.3937 1.2675 C 0 0 0 0 0 0 2.0585 2.2257 1.5964 C 0 0 0 0 0 0 1.6905 2.0905 3.0113 N 0 3 0 0 0 0 1.0062 1.1229 3.3315 O 0 0 0 0 0 0 2.0758 2.9519 3.7937 O 0 5 0 0 0 0 4.4983 2.4367 2.0421 N 0 0 0 0 0 0 5.5553 2.6199 1.1449 O 0 0 0 0 0 0 5.1239 2.6784 -0.1834 N 0 0 0 0 0 0 3.3029 2.6555 -2.7705 Cl 0 0 0 0 0 0 -4.4413 1.0073 -0.5425 H 0 0 0 0 0 0 -2.3553 0.4658 0.6806 H 0 0 0 0 0 0 -0.7022 4.2844 -0.5175 H 0 0 0 0 0 0 -2.7981 4.7882 -1.7395 H 0 0 0 0 0 0 -0.4271 1.4952 1.6703 H 0 0 0 0 0 0 0.7615 2.2844 -1.5784 H 0 0 0 0 0 0 -5.1056 4.3348 -2.5851 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 21 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M CHG 3 16 1 18 -1 29 -1 M END > ZINC03879005 > 11.8522 > 6.42957e-05 > 1 > ZINC03879005-427 $$$$ ZINC03882194 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 6.0719 -1.6011 2.5540 C 0 0 0 0 0 0 6.7565 -0.8993 1.5464 C 0 0 0 0 0 0 6.2832 0.3558 1.1229 C 0 0 0 0 0 0 5.1227 0.9200 1.6958 C 0 0 0 0 0 0 4.4239 0.2171 2.7232 C 0 0 0 0 0 0 4.9166 -1.0432 3.1343 C 0 0 0 0 0 0 3.1677 0.7544 3.3758 C 0 0 0 0 0 0 2.7506 1.8868 3.0317 O 0 0 0 0 0 0 4.6997 2.1160 1.2492 N 0 0 0 0 0 0 4.0160 2.4258 -0.2985 S 0 0 0 0 0 0 4.8902 1.7714 -1.2874 O 0 0 0 0 0 0 3.8061 3.8820 -0.3556 O 0 0 0 0 0 0 2.4212 1.5878 -0.2169 C 0 0 0 0 0 0 1.2682 2.3694 0.0127 C 0 0 0 0 0 0 -0.0020 1.7607 0.1106 C 0 0 0 0 0 0 -0.1281 0.3619 -0.0129 C 0 0 0 0 0 0 1.0261 -0.4141 -0.2295 C 0 0 0 0 0 0 2.2895 0.1836 -0.3387 C 0 0 0 0 0 0 3.3124 -0.6556 -0.5330 N 0 0 0 0 0 0 2.5994 -2.1768 -0.5057 S 0 0 0 0 0 0 0.9822 -1.7454 -0.3213 N 0 0 0 0 0 0 6.4278 -2.5646 2.8864 H 0 0 0 0 0 0 7.6424 -1.3194 1.0956 H 0 0 0 0 0 0 6.8070 0.8903 0.3437 H 0 0 0 0 0 0 4.3894 -1.5820 3.9089 H 0 0 0 0 0 0 3.9565 2.3667 1.9232 H 0 0 0 0 0 0 1.3707 3.4363 0.1429 H 0 0 0 0 0 0 -0.8729 2.3670 0.3094 H 0 0 0 0 0 0 -1.0948 -0.1091 0.0871 H 0 0 0 0 0 0 2.5765 0.0537 4.2266 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 M CHG 1 30 -1 M END > ZINC03882194 > 9.89283 > 0.00010037 > 1 > ZINC03882194-428 $$$$ ZINC03882627 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 5.5994 -2.7332 2.2386 C 0 0 0 0 0 0 4.5462 -2.5554 1.3220 C 0 0 0 0 0 0 3.4054 -1.8175 1.6925 C 0 0 0 0 0 0 3.3063 -1.2459 2.9821 C 0 0 0 0 0 0 4.3703 -1.4297 3.8966 C 0 0 0 0 0 0 5.5110 -2.1693 3.5254 C 0 0 0 0 0 0 2.0905 -0.4852 3.3581 C 0 0 0 0 0 0 1.7015 -0.3117 4.6471 C 0 0 0 0 0 0 0.5213 0.4861 4.9645 C 0 0 0 0 0 0 0.1024 0.6797 6.1039 O 0 0 0 0 0 0 -0.1020 1.0196 3.8984 N 0 0 0 0 0 0 -0.9209 1.5773 4.0715 H 0 0 0 0 0 0 0.3188 0.8417 2.5833 C 0 0 0 0 0 0 1.3685 0.1298 2.3242 N 0 0 0 0 0 0 -0.7957 1.7180 1.4522 S 0 0 0 0 0 0 -0.0973 1.2622 -0.1638 C 0 0 0 0 0 0 -0.9012 1.8812 -1.3205 C 0 0 0 0 0 0 -0.3474 1.4923 -2.6903 C 0 0 0 0 0 0 0.6138 0.6941 -2.7372 O 0 0 0 0 0 0 6.4750 -3.2964 1.9508 H 0 0 0 0 0 0 4.6088 -2.9790 0.3300 H 0 0 0 0 0 0 2.6065 -1.6885 0.9748 H 0 0 0 0 0 0 4.3343 -0.9936 4.8826 H 0 0 0 0 0 0 6.3213 -2.2987 4.2274 H 0 0 0 0 0 0 2.2418 -0.7647 5.4627 H 0 0 0 0 0 0 -0.0890 0.1749 -0.2531 H 0 0 0 0 0 0 0.9424 1.5886 -0.2128 H 0 0 0 0 0 0 -1.9407 1.5593 -1.2771 H 0 0 0 0 0 0 -0.8949 2.9680 -1.2500 H 0 0 0 0 0 0 -0.9118 2.0085 -3.6771 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03882627 > -38.6257 > 0.000114668 > 1 > ZINC03882627-429 $$$$ ZINC03882886 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.2690 4.6782 -1.4761 C 0 0 0 0 0 0 3.1249 4.1104 -0.3230 C 0 0 2 0 0 0 2.5216 4.0738 0.5817 H 0 0 0 0 0 0 4.2374 5.0861 0.0795 C 0 0 0 0 0 0 4.8759 4.7955 1.1130 O 0 0 0 0 0 0 3.6988 2.4200 -0.7176 S 0 0 0 0 0 0 2.3291 1.3132 -0.2408 C 0 0 0 0 0 0 2.3222 0.0173 -0.2852 N 0 0 0 0 0 0 1.2195 3.0033 0.2126 H 0 0 0 0 0 0 1.1884 -0.7094 0.1075 C 0 0 0 0 0 0 0.0660 -0.0550 0.4955 C 0 0 0 0 0 0 0.0409 1.4021 0.5496 C 0 0 0 0 0 0 -0.9381 2.0615 0.8920 O 0 0 0 0 0 0 1.1892 1.9972 0.1813 N 0 0 0 0 0 0 1.2473 -2.1838 -0.0092 C 0 0 0 0 0 0 2.4766 -2.8528 0.1844 C 0 0 0 0 0 0 2.5472 -4.2570 0.0969 C 0 0 0 0 0 0 1.3875 -5.0047 -0.1827 C 0 0 0 0 0 0 0.1577 -4.3466 -0.3754 C 0 0 0 0 0 0 0.0865 -2.9420 -0.2873 C 0 0 0 0 0 0 1.4083 4.0503 -1.6976 H 0 0 0 0 0 0 1.9005 5.6756 -1.2326 H 0 0 0 0 0 0 2.8644 4.7665 -2.3854 H 0 0 0 0 0 0 -0.8229 -0.5917 0.7864 H 0 0 0 0 0 0 3.3710 -2.2860 0.4024 H 0 0 0 0 0 0 3.4935 -4.7562 0.2448 H 0 0 0 0 0 0 1.4426 -6.0813 -0.2513 H 0 0 0 0 0 0 -0.7323 -4.9179 -0.5940 H 0 0 0 0 0 0 -0.8626 -2.4545 -0.4507 H 0 0 0 0 0 0 4.4176 6.1085 -0.6185 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 10 1 0 0 0 9 14 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 24 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC03882886 > 2_R_6_4_1_3 > -31.5438 > 7.78146e-05 > 1 > 2_R_6_4_1_3 > 2_R_6_4_1_3 > ZINC03882886-430 $$$$ ZINC03884215 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.2145 6.5061 -0.9963 C 0 0 0 0 0 0 1.7846 5.2497 -0.3164 C 0 0 0 0 0 0 2.4427 4.1557 0.1714 C 0 0 0 0 0 0 1.4066 3.2966 0.6838 C 0 0 0 0 0 0 0.2167 3.8684 0.4909 N 0 0 0 0 0 0 0.4494 5.1038 -0.1255 O 0 0 0 0 0 0 1.6504 1.9498 1.3371 C 0 0 0 0 0 0 2.6895 1.7693 2.0173 O 0 0 0 0 0 0 3.9295 3.9415 0.0419 C 0 0 0 0 0 0 4.5446 4.5674 -0.8254 O 0 0 0 0 0 0 4.5355 3.1442 0.9315 N 0 0 0 0 0 0 5.9005 2.7747 1.0514 C 0 0 0 0 0 0 6.9705 3.5652 0.5681 C 0 0 0 0 0 0 8.3010 3.1426 0.7480 C 0 0 0 0 0 0 8.5714 1.9336 1.4167 C 0 0 0 0 0 0 7.5148 1.1393 1.9110 C 0 0 0 0 0 0 6.1830 1.5711 1.7317 C 0 0 0 0 0 0 7.8267 -0.1564 2.6468 C 0 0 0 0 0 0 8.8599 -0.7747 2.0710 F 0 0 0 0 0 0 8.1545 0.1219 3.9085 F 0 0 0 0 0 0 6.7888 -0.9920 2.6454 F 0 0 0 0 0 0 2.5897 6.2883 -1.9959 H 0 0 0 0 0 0 1.3840 7.2054 -1.0878 H 0 0 0 0 0 0 3.0108 6.9933 -0.4345 H 0 0 0 0 0 0 3.8649 2.5891 1.5004 H 0 0 0 0 0 0 6.7880 4.5030 0.0648 H 0 0 0 0 0 0 9.1119 3.7503 0.3752 H 0 0 0 0 0 0 9.5919 1.6107 1.5592 H 0 0 0 0 0 0 5.3669 0.9728 2.1170 H 0 0 0 0 0 0 0.7996 1.0445 1.2041 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M CHG 1 30 -1 M END > ZINC03884215 > 9.84033 > 8.77459e-05 > 1 > ZINC03884215-431 $$$$ ZINC03884348 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -8.7786 5.1317 -1.2451 C 0 0 0 0 0 0 -9.7519 5.9223 -0.6089 C 0 0 0 0 0 0 -9.3617 6.8716 0.3538 C 0 0 0 0 0 0 -8.0027 7.0404 0.6900 C 0 0 0 0 0 0 -7.0139 6.2439 0.0519 C 0 0 0 0 0 0 -7.4192 5.2945 -0.9174 C 0 0 0 0 0 0 -5.5483 6.3971 0.3508 C 0 0 0 0 0 0 -5.0053 7.4982 0.4129 O 0 0 0 0 0 0 -4.8929 5.2466 0.5280 N 0 0 0 0 0 0 -3.4632 5.0930 0.7415 C 0 0 0 0 0 0 -2.9636 3.9623 -0.1631 C 0 0 1 0 0 0 -3.0387 4.2500 -1.2141 H 0 0 0 0 0 0 -1.5593 3.4782 0.1262 C 0 0 0 0 0 0 -1.7215 2.0260 -0.1558 C 0 0 0 0 0 0 -2.9414 1.6700 -0.2113 N 0 0 0 0 0 0 -3.7662 2.8008 0.0316 O 0 0 0 0 0 0 -0.4786 1.1787 -0.3396 C 0 0 0 0 0 0 0.6168 1.7758 -0.2123 O 0 0 0 0 0 0 -7.6218 8.2044 1.9135 Cl 0 0 0 0 0 0 -9.0712 4.4022 -1.9872 H 0 0 0 0 0 0 -10.7960 5.8007 -0.8574 H 0 0 0 0 0 0 -10.1095 7.4754 0.8462 H 0 0 0 0 0 0 -6.6810 4.6888 -1.4253 H 0 0 0 0 0 0 -5.4045 4.3787 0.4489 H 0 0 0 0 0 0 -3.2971 4.8447 1.7901 H 0 0 0 0 0 0 -2.9143 6.0136 0.5349 H 0 0 0 0 0 0 -1.2644 3.6014 1.1675 H 0 0 0 0 0 0 -0.8101 3.9338 -0.5215 H 0 0 0 0 0 0 -0.6398 -0.0338 -0.6062 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03884348 > 11_R_16_10_13_12 > 29.7408 > 5.98487e-05 > 1 > 11_R_16_10_13_12 > 11_R_16_10_13_12 > ZINC03884348-432 $$$$ ZINC03884692 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -5.6015 0.4837 5.9686 C 0 0 0 0 0 0 -4.2419 0.8134 6.1334 C 0 0 0 0 0 0 -3.4714 1.2048 5.0208 C 0 0 0 0 0 0 -4.0604 1.2713 3.7415 C 0 0 0 0 0 0 -5.4204 0.9357 3.5779 C 0 0 0 0 0 0 -6.1907 0.5442 4.6905 C 0 0 0 0 0 0 -3.2334 1.6738 2.5381 C 0 0 0 0 0 0 -2.8612 0.4998 1.7530 N 0 0 2 0 0 0 -2.6650 0.6436 0.0571 S 0 0 0 0 0 0 -3.8208 1.4015 -0.4428 O 0 0 0 0 0 0 -2.3939 -0.7133 -0.4418 O 0 0 0 0 0 0 -1.1857 1.6467 -0.0981 C 0 0 0 0 0 0 0.0145 1.0588 -0.5451 C 0 0 0 0 0 0 1.1844 1.8406 -0.6280 C 0 0 0 0 0 0 1.1488 3.1988 -0.2488 C 0 0 0 0 0 0 -0.0529 3.7879 0.2055 C 0 0 0 0 0 0 -1.2261 3.0061 0.2592 C 0 0 0 0 0 0 -0.0867 5.2224 0.6474 C 0 0 0 0 0 0 -1.1549 5.6698 1.1206 O 0 0 0 0 0 0 -6.1922 0.1858 6.8224 H 0 0 0 0 0 0 -3.7879 0.7683 7.1126 H 0 0 0 0 0 0 -2.4278 1.4556 5.1494 H 0 0 0 0 0 0 -5.8725 0.9833 2.5968 H 0 0 0 0 0 0 -7.2333 0.2929 4.5619 H 0 0 0 0 0 0 -2.3346 2.2132 2.8422 H 0 0 0 0 0 0 -3.8200 2.3639 1.9290 H 0 0 0 0 0 0 -3.4304 -0.3100 1.9821 H 0 0 0 0 0 0 0.0310 0.0138 -0.8154 H 0 0 0 0 0 0 2.1104 1.4027 -0.9689 H 0 0 0 0 0 0 2.0431 3.8055 -0.2926 H 0 0 0 0 0 0 -2.1503 3.4552 0.5909 H 0 0 0 0 0 0 0.9547 5.9066 0.5443 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03884692 > -25.8158 > 7.00408e-05 > 1 > 8_R_9_7_27 > 8_R_9_7_27 > ZINC03884692-433 $$$$ ZINC03884718 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.3851 -2.4900 -3.0263 C 0 0 0 0 0 0 3.3714 -2.8586 -2.1203 C 0 0 0 0 0 0 2.0142 -2.7303 -2.4849 C 0 0 0 0 0 0 1.6827 -2.2644 -3.7738 C 0 0 0 0 0 0 2.6998 -1.8973 -4.6765 C 0 0 0 0 0 0 4.0587 -1.9986 -4.3087 C 0 0 0 0 0 0 5.1420 -1.5891 -5.2697 C 0 0 0 0 0 0 6.3343 -1.6823 -4.9025 O 0 0 0 0 0 0 1.0272 -3.0384 -1.6261 N 0 0 0 0 0 0 0.9428 -2.6982 0.0585 S 0 0 0 0 0 0 1.8654 -3.6328 0.7196 O 0 0 0 0 0 0 -0.4948 -2.6951 0.3672 O 0 0 0 0 0 0 1.5724 -1.0230 0.1830 C 0 0 0 0 0 0 0.7176 0.0589 -0.1062 C 0 0 0 0 0 0 1.2068 1.3782 -0.0141 C 0 0 0 0 0 0 2.5451 1.6091 0.3633 C 0 0 0 0 0 0 3.3986 0.5235 0.6454 C 0 0 0 0 0 0 2.9120 -0.7971 0.5580 C 0 0 0 0 0 0 3.2328 3.5009 0.5161 Br 0 0 0 0 0 0 5.4263 -2.5796 -2.7502 H 0 0 0 0 0 0 3.6519 -3.2420 -1.1509 H 0 0 0 0 0 0 0.6537 -2.1652 -4.0835 H 0 0 0 0 0 0 2.4522 -1.5275 -5.6615 H 0 0 0 0 0 0 0.1173 -3.1430 -2.0397 H 0 0 0 0 0 0 -0.3049 -0.1323 -0.3967 H 0 0 0 0 0 0 0.5605 2.2149 -0.2338 H 0 0 0 0 0 0 4.4263 0.7057 0.9238 H 0 0 0 0 0 0 3.5592 -1.6366 0.7665 H 0 0 0 0 0 0 4.8096 -1.1636 -6.3985 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC03884718 > -16.6033 > 0.000136129 > 1 > ZINC03884718-434 $$$$ ZINC03884745 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -5.8553 -7.2412 -1.1789 C 0 0 0 0 0 0 -6.0261 -5.9134 -0.7404 C 0 0 0 0 0 0 -4.9190 -5.0448 -0.6746 C 0 0 0 0 0 0 -3.6393 -5.5011 -1.0515 C 0 0 0 0 0 0 -3.4696 -6.8324 -1.4848 C 0 0 0 0 0 0 -4.5767 -7.7009 -1.5504 C 0 0 0 0 0 0 -2.4418 -4.5779 -0.9655 C 0 0 0 0 0 0 -1.6573 -4.8624 0.2332 N 0 0 2 0 0 0 0.0371 -4.6113 0.2173 S 0 0 0 0 0 0 0.5430 -5.1922 -1.0344 O 0 0 0 0 0 0 0.5368 -5.0893 1.5151 O 0 0 0 0 0 0 0.1822 -2.8245 0.1399 C 0 0 0 0 0 0 0.6229 -2.1088 1.2693 C 0 0 0 0 0 0 0.6993 -0.7034 1.2145 C 0 0 0 0 0 0 0.3210 -0.0185 0.0417 C 0 0 0 0 0 0 -0.1306 -0.7387 -1.0985 C 0 0 0 0 0 0 -0.1755 -2.1483 -1.0393 C 0 0 0 0 0 0 -0.5797 -0.0466 -2.3593 C 0 0 0 0 0 0 -0.4951 1.2038 -2.4082 O 0 0 0 0 0 0 0.3908 1.3435 0.0286 O 0 0 0 0 0 0 -6.7049 -7.9061 -1.2310 H 0 0 0 0 0 0 -7.0057 -5.5586 -0.4550 H 0 0 0 0 0 0 -5.0523 -4.0270 -0.3356 H 0 0 0 0 0 0 -2.4881 -7.1850 -1.7704 H 0 0 0 0 0 0 -4.4435 -8.7185 -1.8875 H 0 0 0 0 0 0 -2.7531 -3.5319 -0.9618 H 0 0 0 0 0 0 -1.8300 -4.7182 -1.8586 H 0 0 0 0 0 0 -1.8834 -5.7690 0.6329 H 0 0 0 0 0 0 0.8946 -2.6383 2.1697 H 0 0 0 0 0 0 1.0367 -0.1434 2.0737 H 0 0 0 0 0 0 -0.5012 -2.7071 -1.9039 H 0 0 0 0 0 0 0.0868 1.5904 -0.8625 H 0 0 0 0 0 0 -1.0364 -0.7383 -3.2955 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 20 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03884745 > -21.8728 > 0.000179363 > 1 > 8_R_9_7_28 > 8_R_9_7_28 > ZINC03884745-435 $$$$ ZINC03884886 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.9637 5.7087 5.8266 C 0 0 0 0 0 0 2.1617 4.4476 5.1983 C 0 0 0 0 0 0 1.8924 4.6288 3.8702 C 0 0 0 0 0 0 1.5437 5.9288 3.6349 O 0 0 0 0 0 0 1.5905 6.5698 4.8342 C 0 0 0 0 0 0 1.9206 3.7152 2.6875 C 0 0 0 0 0 0 1.1106 4.2588 1.6021 N 0 0 2 0 0 0 1.5814 3.9363 -0.0093 S 0 0 0 0 0 0 3.0011 4.3038 -0.1198 O 0 0 0 0 0 0 0.5723 4.5661 -0.8720 O 0 0 0 0 0 0 1.4220 2.1547 -0.1022 C 0 0 0 0 0 0 0.1848 1.5597 0.2083 C 0 0 0 0 0 0 0.0715 0.1546 0.2130 C 0 0 0 0 0 0 1.1903 -0.6560 -0.0873 C 0 0 0 0 0 0 2.4232 -0.0422 -0.4072 C 0 0 0 0 0 0 2.5436 1.3625 -0.4134 C 0 0 0 0 0 0 1.0730 -2.1561 -0.0563 C 0 0 0 0 0 0 -0.0309 -2.6630 0.2420 O 0 0 0 0 0 0 2.0799 5.9546 6.8720 H 0 0 0 0 0 0 2.4628 3.5177 5.6590 H 0 0 0 0 0 0 1.3340 7.6191 4.8058 H 0 0 0 0 0 0 1.5491 2.7245 2.9526 H 0 0 0 0 0 0 2.9520 3.5904 2.3545 H 0 0 0 0 0 0 0.9432 5.2538 1.7385 H 0 0 0 0 0 0 -0.6627 2.1823 0.4521 H 0 0 0 0 0 0 -0.8693 -0.3199 0.4555 H 0 0 0 0 0 0 3.2750 -0.6672 -0.6373 H 0 0 0 0 0 0 3.4900 1.8285 -0.6426 H 0 0 0 0 0 0 2.0868 -2.8401 -0.3191 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03884886 > -25.7894 > 6.4831e-05 > 1 > 7_R_8_6_24 > 7_R_8_6_24 > ZINC03884886-436 $$$$ ZINC03884926 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.5250 9.2598 5.1300 C 0 0 0 0 0 0 -1.1246 8.1520 4.3324 C 0 0 0 0 0 0 -0.8721 8.6469 3.0829 C 0 0 0 0 0 0 -1.0941 9.9905 3.0531 O 0 0 0 0 0 0 -1.4893 10.3484 4.3055 C 0 0 0 0 0 0 -0.4336 8.0163 1.8050 C 0 0 0 0 0 0 -1.3156 6.9025 1.4796 N 0 0 2 0 0 0 -1.3152 6.2478 -0.1015 S 0 0 0 0 0 0 -1.2625 7.3826 -1.0343 O 0 0 0 0 0 0 -2.4566 5.3240 -0.1495 O 0 0 0 0 0 0 0.2307 5.3102 -0.1544 C 0 0 0 0 0 0 0.1701 3.9520 0.2096 C 0 0 0 0 0 0 1.3217 3.1289 0.2143 C 0 0 0 0 0 0 2.5692 3.7046 -0.1606 C 0 0 0 0 0 0 2.6245 5.0649 -0.5229 C 0 0 0 0 0 0 1.4764 5.8777 -0.5187 C 0 0 0 0 0 0 1.6868 7.5471 -0.9242 Cl 0 0 0 0 0 0 4.0830 2.8611 -0.1611 Cl 0 0 0 0 0 0 1.1500 1.6902 0.6316 C 0 0 0 0 0 0 1.9838 0.8279 0.2884 O 0 0 0 0 0 0 -1.8052 9.2587 6.1732 H 0 0 0 0 0 0 -1.0317 7.1162 4.6279 H 0 0 0 0 0 0 -1.7042 11.3990 4.4377 H 0 0 0 0 0 0 0.5928 7.6588 1.8878 H 0 0 0 0 0 0 -0.4584 8.7510 0.9984 H 0 0 0 0 0 0 -2.2626 7.0164 1.8328 H 0 0 0 0 0 0 -0.7811 3.5251 0.4963 H 0 0 0 0 0 0 3.5771 5.4945 -0.7924 H 0 0 0 0 0 0 0.1321 1.3999 1.2987 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03884926 > -12.0337 > 8.5669e-05 > 1 > 7_R_8_6_26 > 7_R_8_6_26 > ZINC03884926-437 $$$$ ZINC03884927 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.1583 1.2473 -0.1562 C 0 0 0 0 0 0 0.9672 1.9810 0.2670 C 0 0 0 0 0 0 2.2362 1.3697 0.2997 C 0 0 0 0 0 0 2.3823 0.0216 -0.0889 C 0 0 0 0 0 0 1.2539 -0.7091 -0.5156 C 0 0 0 0 0 0 -0.0146 -0.0978 -0.5484 C 0 0 0 0 0 0 3.7440 -0.6432 -0.0642 C 0 0 0 0 0 0 4.1756 -1.0200 -1.4038 N 0 0 2 0 0 0 5.8322 -1.3244 -1.7181 S 0 0 0 0 0 0 5.9388 -1.4660 -3.1769 O 0 0 0 0 0 0 6.5958 -0.2684 -1.0368 O 0 0 0 0 0 0 6.1129 -2.9249 -0.9246 C 0 0 0 0 0 0 5.9602 -4.0727 -1.7289 C 0 0 0 0 0 0 6.1410 -5.3639 -1.1871 C 0 0 0 0 0 0 6.4914 -5.4960 0.1726 C 0 0 0 0 0 0 6.6439 -4.3560 0.9831 C 0 0 0 0 0 0 6.4500 -3.0667 0.4485 C 0 0 0 0 0 0 6.6066 -1.7311 1.5381 Cl 0 0 0 0 0 0 5.9537 -6.5828 -2.0445 C 0 0 0 0 0 0 5.6164 -6.4252 -3.2372 O 0 0 0 0 0 0 -1.1311 1.7161 -0.1829 H 0 0 0 0 0 0 0.8586 3.0137 0.5645 H 0 0 0 0 0 0 3.0964 1.9398 0.6206 H 0 0 0 0 0 0 1.3644 -1.7405 -0.8217 H 0 0 0 0 0 0 -0.8751 -0.6624 -0.8771 H 0 0 0 0 0 0 4.4758 0.0357 0.3765 H 0 0 0 0 0 0 3.7114 -1.5302 0.5694 H 0 0 0 0 0 0 3.7477 -0.4728 -2.1466 H 0 0 0 0 0 0 5.6926 -3.9717 -2.7714 H 0 0 0 0 0 0 6.6320 -6.4860 0.5847 H 0 0 0 0 0 0 6.9011 -4.4757 2.0245 H 0 0 0 0 0 0 6.1336 -7.7070 -1.5273 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03884927 > -15.6896 > 0.000113001 > 1 > 8_R_9_7_28 > 8_R_9_7_28 > ZINC03884927-438 $$$$ ZINC03885934 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 1.4946 1.9471 0.2461 C 0 0 0 0 0 0 0.2251 1.3157 0.3073 O 0 0 0 0 0 0 0.1761 -0.0648 0.2752 C 0 0 0 0 0 0 1.3340 -0.8789 0.3717 C 0 0 0 0 0 0 1.2249 -2.2827 0.3804 C 0 0 0 0 0 0 -0.0355 -2.9083 0.2935 C 0 0 0 0 0 0 -1.1903 -2.1080 0.1776 C 0 0 0 0 0 0 -1.0860 -0.7037 0.1690 C 0 0 0 0 0 0 -2.6044 0.2639 0.0773 S 0 0 0 0 0 0 -2.4459 1.3831 -0.8645 O 0 0 0 0 0 0 -3.7837 -0.6122 0.0060 O 0 0 0 0 0 0 -2.6937 1.0186 1.6268 N 0 0 0 0 0 0 -2.5592 0.4670 2.8456 C 0 0 0 0 0 0 -2.8110 -0.9040 3.0800 C 0 0 0 0 0 0 -2.6490 -1.4470 4.3692 C 0 0 0 0 0 0 -2.2461 -0.6224 5.4352 C 0 0 0 0 0 0 -2.0024 0.7451 5.2109 C 0 0 0 0 0 0 -2.1588 1.2883 3.9209 C 0 0 0 0 0 0 -2.0254 -1.3899 7.2899 Br 0 0 0 0 0 0 -0.1482 -4.4051 0.3379 C 0 0 0 0 0 0 -1.2884 -4.9164 0.3122 O 0 0 0 0 0 0 1.3555 3.0265 0.1909 H 0 0 0 0 0 0 2.0869 1.7364 1.1374 H 0 0 0 0 0 0 2.0512 1.6411 -0.6410 H 0 0 0 0 0 0 2.3231 -0.4589 0.4571 H 0 0 0 0 0 0 2.1086 -2.9000 0.4668 H 0 0 0 0 0 0 -2.1591 -2.5823 0.1091 H 0 0 0 0 0 0 -2.4799 1.9977 1.5528 H 0 0 0 0 0 0 -3.1288 -1.5597 2.2816 H 0 0 0 0 0 0 -2.8332 -2.4984 4.5357 H 0 0 0 0 0 0 -1.6936 1.3741 6.0318 H 0 0 0 0 0 0 -1.9636 2.3389 3.7658 H 0 0 0 0 0 0 0.9021 -5.0801 0.4114 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03885934 > -8.01131 > 7.31744e-05 > 1 > ZINC03885934-439 $$$$ ZINC03885942 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.6888 -1.2169 -0.0265 C 0 0 0 0 0 0 3.5162 -2.5769 0.2969 C 0 0 0 0 0 0 2.3264 -3.2423 -0.0623 C 0 0 0 0 0 0 1.3626 -2.4797 -0.7726 C 0 0 0 0 0 0 1.5099 -1.1659 -1.0728 N 0 0 0 0 0 0 2.6550 -0.5624 -0.7079 C 0 0 0 0 0 0 -0.1814 -3.0681 -1.4025 S 0 0 0 0 0 0 -1.2678 -3.0737 0.0573 C 0 0 0 0 0 0 -1.8507 -1.7056 0.4220 C 0 0 0 0 0 0 -2.9333 -1.6510 1.0058 O 0 0 0 0 0 0 -1.1361 -0.6239 0.0635 N 0 0 0 0 0 0 -1.3991 0.7581 0.2604 C 0 0 0 0 0 0 -2.3264 1.2562 1.2208 C 0 0 0 0 0 0 -2.5270 2.6462 1.3819 C 0 0 0 0 0 0 -1.7800 3.5155 0.5732 C 0 0 0 0 0 0 -0.8736 3.0419 -0.3513 C 0 0 0 0 0 0 -0.6560 1.6670 -0.5318 C 0 0 0 0 0 0 -0.2875 4.0869 -0.9899 O 0 0 0 0 0 0 -0.8593 5.2434 -0.4362 C 0 0 0 0 0 0 -1.7931 4.8724 0.5449 O 0 0 0 0 0 0 2.1755 -4.6886 0.3313 C 0 0 0 0 0 0 1.0447 -5.2115 0.4000 O 0 0 0 0 0 0 4.5931 -0.6967 0.2487 H 0 0 0 0 0 0 4.2951 -3.1017 0.8316 H 0 0 0 0 0 0 2.7472 0.4820 -0.9669 H 0 0 0 0 0 0 -0.7213 -3.4630 0.9160 H 0 0 0 0 0 0 -2.0855 -3.7681 -0.1312 H 0 0 0 0 0 0 -0.2980 -0.8451 -0.4724 H 0 0 0 0 0 0 -2.8892 0.5860 1.8527 H 0 0 0 0 0 0 -3.2295 3.0267 2.1074 H 0 0 0 0 0 0 0.0600 1.3191 -1.2623 H 0 0 0 0 0 0 -1.3595 5.8134 -1.2198 H 0 0 0 0 0 0 -0.0783 5.8559 0.0154 H 0 0 0 0 0 0 3.2118 -5.3176 0.6404 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC03885942 > -30.2398 > 7.7506e-05 > 1 > ZINC03885942-440 $$$$ ZINC03886822 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.7582 1.9975 0.4914 C 0 0 0 0 0 0 -2.5740 1.2341 0.4661 C 0 0 0 0 0 0 -1.3511 1.8179 0.0693 C 0 0 0 0 0 0 -1.3310 3.1812 -0.2981 C 0 0 0 0 0 0 -2.5126 3.9490 -0.2743 C 0 0 0 0 0 0 -3.7316 3.3570 0.1169 C 0 0 0 0 0 0 -5.0064 4.1705 0.1423 C 0 0 0 0 0 0 -5.5362 4.2913 1.4964 N 0 0 2 0 0 0 -6.7337 5.4645 1.8225 S 0 0 0 0 0 0 -6.9703 5.4502 3.2718 O 0 0 0 0 0 0 -6.3489 6.7003 1.1261 O 0 0 0 0 0 0 -8.1660 4.7759 1.0066 C 0 0 0 0 0 0 -8.7570 5.4482 -0.0814 C 0 0 0 0 0 0 -9.8814 4.8831 -0.7166 C 0 0 0 0 0 0 -10.4052 3.6553 -0.2636 C 0 0 0 0 0 0 -9.8032 2.9863 0.8252 C 0 0 0 0 0 0 -8.6789 3.5470 1.4601 C 0 0 0 0 0 0 -10.4398 1.4834 1.3870 Cl 0 0 0 0 0 0 -11.4887 3.1264 -0.8797 F 0 0 0 0 0 0 -0.0879 0.9994 0.0382 C 0 0 0 0 0 0 -0.1456 -0.2058 0.3707 O 0 0 0 0 0 0 -4.6827 1.5327 0.7992 H 0 0 0 0 0 0 -2.5862 0.1909 0.7495 H 0 0 0 0 0 0 -0.3927 3.6260 -0.5987 H 0 0 0 0 0 0 -2.4687 4.9895 -0.5589 H 0 0 0 0 0 0 -4.8104 5.1648 -0.2625 H 0 0 0 0 0 0 -5.7503 3.7039 -0.5039 H 0 0 0 0 0 0 -4.7960 4.2963 2.1976 H 0 0 0 0 0 0 -8.3473 6.3893 -0.4201 H 0 0 0 0 0 0 -10.3462 5.3873 -1.5509 H 0 0 0 0 0 0 -8.2058 3.0466 2.2927 H 0 0 0 0 0 0 0.9762 1.5520 -0.3209 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03886822 > -26.8719 > 9.30884e-05 > 1 > 8_R_9_7_28 > 8_R_9_7_28 > ZINC03886822-441 $$$$ ZINC03887141 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.5661 0.1667 3.6015 C 0 0 0 0 0 0 3.8712 1.5153 3.8829 C 0 0 0 0 0 0 2.8993 2.5247 3.6999 C 0 0 0 0 0 0 1.6114 2.1684 3.2518 C 0 0 0 0 0 0 1.3109 0.8260 2.9591 C 0 0 0 0 0 0 2.2838 -0.1782 3.1272 C 0 0 0 0 0 0 -0.2917 0.3910 2.2812 S 0 0 0 0 0 0 -1.2386 0.2129 3.3904 O 0 0 0 0 0 0 -0.1105 -0.6693 1.2776 O 0 0 0 0 0 0 -0.7805 1.8091 1.4398 N 0 0 2 0 0 0 0.0056 2.2533 0.2827 C 0 0 0 0 0 0 -0.7570 2.2020 -1.0329 C 0 0 0 0 0 0 -1.6139 1.1271 -1.3392 C 0 0 0 0 0 0 -2.2710 1.1187 -2.5822 C 0 0 0 0 0 0 -2.0391 2.1816 -3.4704 C 0 0 0 0 0 0 -1.2134 3.2086 -3.1946 N 0 0 0 0 0 0 -0.5868 3.2123 -2.0003 C 0 0 0 0 0 0 3.2244 3.9676 3.9539 C 0 0 0 0 0 0 2.3454 4.8203 3.6962 O 0 0 0 0 0 0 4.3204 -0.5937 3.7374 H 0 0 0 0 0 0 4.8558 1.7961 4.2317 H 0 0 0 0 0 0 0.8717 2.9432 3.1240 H 0 0 0 0 0 0 2.0390 -1.2015 2.8847 H 0 0 0 0 0 0 -0.9189 2.5552 2.1211 H 0 0 0 0 0 0 0.9008 1.6366 0.1838 H 0 0 0 0 0 0 0.3558 3.2701 0.4707 H 0 0 0 0 0 0 -1.7649 0.3218 -0.6347 H 0 0 0 0 0 0 -2.9373 0.3121 -2.8470 H 0 0 0 0 0 0 -2.5276 2.2054 -4.4333 H 0 0 0 0 0 0 0.0726 4.0474 -1.8139 H 0 0 0 0 0 0 4.3578 4.2607 4.3911 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03887141 > -47.1534 > 5.61817e-05 > 1 > 10_S_7_11_24 > 10_S_7_11_24 > ZINC03887141-442 $$$$ ZINC03887162 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.5182 -2.1023 0.8816 C 0 0 0 0 0 0 0.1963 -2.4375 -0.4506 C 0 0 0 0 0 0 -0.1390 -1.4251 -1.3751 C 0 0 0 0 0 0 -0.2196 -0.0920 -0.9369 C 0 0 0 0 0 0 0.1772 0.2558 0.3653 C 0 0 0 0 0 0 0.5368 -0.7509 1.2832 C 0 0 0 0 0 0 0.3064 1.5529 0.6755 N 0 0 0 0 0 0 1.6991 2.4865 0.2797 S 0 0 0 0 0 0 1.2015 3.8585 0.1033 O 0 0 0 0 0 0 2.7098 2.1602 1.2970 O 0 0 0 0 0 0 2.1955 1.8206 -1.3134 C 0 0 0 0 0 0 3.1119 0.7563 -1.3710 C 0 0 0 0 0 0 3.4029 0.1635 -2.6143 C 0 0 0 0 0 0 2.7866 0.6256 -3.7975 C 0 0 0 0 0 0 1.8634 1.7083 -3.7406 C 0 0 0 0 0 0 1.5841 2.3000 -2.4855 C 0 0 0 0 0 0 1.1940 2.2561 -4.9375 N 0 3 0 0 0 0 0.0983 2.7906 -4.7831 O 0 0 0 0 0 0 1.8098 2.2939 -5.9986 O 0 5 0 0 0 0 3.2191 -0.1742 -5.2704 Cl 0 0 0 0 0 0 -0.3281 -1.7301 -2.8307 C 0 0 0 0 0 0 -0.3095 -0.7676 -3.6331 O 0 0 0 0 0 0 0.7942 -2.8795 1.5778 H 0 0 0 0 0 0 0.2388 -3.4632 -0.7908 H 0 0 0 0 0 0 -0.4894 0.6659 -1.6583 H 0 0 0 0 0 0 0.8473 -0.4882 2.2838 H 0 0 0 0 0 0 -0.5033 2.0804 0.3930 H 0 0 0 0 0 0 3.5493 0.3744 -0.4600 H 0 0 0 0 0 0 4.0836 -0.6734 -2.6641 H 0 0 0 0 0 0 0.8687 3.1055 -2.4139 H 0 0 0 0 0 0 -0.4408 -2.9224 -3.1859 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 M CHG 3 17 1 19 -1 31 -1 M END > ZINC03887162 > -31.7074 > 0.000104485 > 1 > ZINC03887162-443 $$$$ ZINC03887217 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 8.7160 1.4449 2.4523 C 0 0 0 0 0 0 8.6286 2.8077 2.1074 C 0 0 0 0 0 0 7.8176 3.2125 1.0293 C 0 0 0 0 0 0 7.0912 2.2543 0.2933 C 0 0 0 0 0 0 6.2759 2.6559 -0.7839 C 0 0 0 0 0 0 5.5440 1.6908 -1.5017 C 0 0 0 0 0 0 5.6312 0.3256 -1.1666 C 0 0 0 0 0 0 6.4484 -0.0795 -0.0924 C 0 0 0 0 0 0 7.1773 0.8814 0.6408 C 0 0 0 0 0 0 7.9920 0.4830 1.7206 C 0 0 0 0 0 0 4.4867 2.2098 -2.8511 S 0 0 0 0 0 0 4.3594 1.0801 -3.7858 O 0 0 0 0 0 0 4.9636 3.5181 -3.3220 O 0 0 0 0 0 0 2.9608 2.4285 -2.0872 N 0 0 1 0 0 0 2.2045 1.2499 -1.6550 C 0 0 0 0 0 0 2.0835 1.3720 -0.1263 C 0 0 1 0 0 0 2.5496 0.5268 0.3804 H 0 0 0 0 0 0 2.7801 2.6856 0.2456 C 0 0 0 0 0 0 2.8214 3.4819 -1.0670 C 0 0 2 0 0 0 3.6671 4.1690 -1.0971 H 0 0 0 0 0 0 1.5306 4.3124 -1.1745 C 0 0 0 0 0 0 0.4387 3.7038 -1.0615 O 0 0 0 0 0 0 0.7226 1.4208 0.2273 O 0 0 0 0 0 0 9.3371 1.1371 3.2807 H 0 0 0 0 0 0 9.1814 3.5455 2.6706 H 0 0 0 0 0 0 7.7523 4.2603 0.7719 H 0 0 0 0 0 0 6.1904 3.6966 -1.0631 H 0 0 0 0 0 0 5.0672 -0.3981 -1.7366 H 0 0 0 0 0 0 6.5097 -1.1267 0.1648 H 0 0 0 0 0 0 8.0633 -0.5596 1.9939 H 0 0 0 0 0 0 2.7037 0.3283 -1.9515 H 0 0 0 0 0 0 1.2303 1.2637 -2.1472 H 0 0 0 0 0 0 2.2728 3.2188 1.0521 H 0 0 0 0 0 0 3.7931 2.4899 0.5912 H 0 0 0 0 0 0 0.3997 2.2342 -0.2056 H 0 0 0 0 0 0 1.6610 5.5480 -1.2854 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 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 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 23 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 36 1 0 0 0 23 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC03887217 > 16_R_23_15_18_17 > 19_R_14_21_18_20 > -36.4405 > 9.04389e-05 > 1 > 14_S_11_19_15 > 16_R_23_15_18_17 > 19_R_14_21_18_20 > 14_S_11_19_15 > 16_R_23_15_18_17 > 19_R_14_21_18_20 > ZINC03887217-444 $$$$ ZINC03887521 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.6474 -1.8050 2.4870 C 0 0 0 0 0 0 0.0044 -2.4224 3.5738 C 0 0 0 0 0 0 -0.1945 -1.9372 4.8822 C 0 0 0 0 0 0 -1.0417 -0.8327 5.1068 C 0 0 0 0 0 0 -1.6896 -0.2092 4.0206 C 0 0 0 0 0 0 -1.4894 -0.6986 2.7152 C 0 0 0 0 0 0 -2.2888 0.1151 1.3332 S 0 0 0 0 0 0 -3.4952 0.7858 1.8433 O 0 0 0 0 0 0 -2.3722 -0.8403 0.2180 O 0 0 0 0 0 0 -1.1458 1.3209 0.9531 N 0 0 1 0 0 0 0.1327 0.9026 0.4007 C 0 0 2 0 0 0 0.1010 -0.1573 0.1488 H 0 0 0 0 0 0 1.2727 1.1763 1.4066 C 0 0 0 0 0 0 2.5476 0.4683 1.0317 C 0 0 0 0 0 0 3.6193 0.9179 0.2922 C 0 0 0 0 0 0 4.5213 -0.1296 0.2212 N 0 0 0 0 0 0 5.3754 -0.1432 -0.3136 H 0 0 0 0 0 0 3.9939 -1.1406 0.9109 C 0 0 0 0 0 0 2.8146 -0.8478 1.4412 N 0 0 0 0 0 0 0.2964 1.6724 -0.9147 C 0 0 0 0 0 0 -0.7276 2.2910 -1.2931 O 0 0 0 0 0 0 0.5984 -2.6964 6.2129 Cl 0 0 0 0 0 0 -0.4895 -2.1551 1.4771 H 0 0 0 0 0 0 0.6655 -3.2580 3.3992 H 0 0 0 0 0 0 -1.1873 -0.4588 6.1091 H 0 0 0 0 0 0 -2.3294 0.6482 4.1705 H 0 0 0 0 0 0 -1.4586 1.8694 0.1244 H 0 0 0 0 0 0 1.4718 2.2475 1.4463 H 0 0 0 0 0 0 0.9910 0.8713 2.4129 H 0 0 0 0 0 0 3.7416 1.8606 -0.2230 H 0 0 0 0 0 0 4.4695 -2.1045 1.0199 H 0 0 0 0 0 0 1.4059 1.6811 -1.4847 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 20 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03887521 > 11_R_10_20_13_12 > -71.028 > 0.000110912 > 1 > 10_R_7_11_27 > 11_R_10_20_13_12 > 10_R_7_11_27 > 11_R_10_20_13_12 > ZINC03887521-445 $$$$ ZINC03887521 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.5268 -1.8847 1.7241 C 0 0 0 0 0 0 0.3368 -2.8805 2.2236 C 0 0 0 0 0 0 0.7908 -2.8136 3.5564 C 0 0 0 0 0 0 0.3646 -1.7677 4.3998 C 0 0 0 0 0 0 -0.4923 -0.7659 3.9002 C 0 0 0 0 0 0 -0.9212 -0.8198 2.5585 C 0 0 0 0 0 0 -1.9512 0.4925 1.9050 S 0 0 0 0 0 0 -2.5540 1.1849 3.0529 O 0 0 0 0 0 0 -2.7684 -0.0688 0.8221 O 0 0 0 0 0 0 -0.7855 1.5559 1.2365 N 0 0 1 0 0 0 -0.1219 1.1636 -0.0015 C 0 0 2 0 0 0 -0.3043 0.1152 -0.2303 H 0 0 0 0 0 0 1.3837 1.4724 0.0259 C 0 0 0 0 0 0 2.1420 0.7993 1.1330 C 0 0 0 0 0 0 3.0206 -0.2667 1.1242 C 0 0 0 0 0 0 3.4182 -0.4774 2.4391 N 0 0 0 0 0 0 4.0486 -1.1989 2.7662 H 0 0 0 0 0 0 2.7943 0.4330 3.1879 C 0 0 0 0 0 0 -0.7603 2.0025 -1.0876 C 0 0 0 0 0 0 -1.4948 2.9226 -0.6597 O 0 0 0 0 0 0 1.8980 -3.9930 4.1485 Cl 0 0 0 0 0 0 -0.8877 -1.9252 0.7053 H 0 0 0 0 0 0 0.6481 -3.6946 1.5845 H 0 0 0 0 0 0 0.6957 -1.7338 5.4279 H 0 0 0 0 0 0 -0.8254 0.0439 4.5339 H 0 0 0 0 0 0 -1.3307 2.3341 0.7892 H 0 0 0 0 0 0 1.8221 1.1632 -0.9252 H 0 0 0 0 0 0 1.5480 2.5501 0.0859 H 0 0 0 0 0 0 3.3826 -0.8822 0.3112 H 0 0 0 0 0 0 2.8832 0.5077 4.2646 H 0 0 0 0 0 0 -0.3941 1.7807 -2.2544 O 0 5 0 0 0 0 2.0192 1.2186 2.4464 N 0 3 0 0 0 0 1.3784 1.9503 2.7440 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 19 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 30 1 0 0 0 18 32 2 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 32 33 1 0 0 0 M CHG 2 31 -1 32 1 M END > ZINC03887521 > 11_R_10_19_13_12 > -79.8908 > 5.92786e-05 > 1 > 10_R_7_11_26 > 11_R_10_19_13_12 > 10_R_7_11_26 > 11_R_10_19_13_12 > ZINC03887521-446 $$$$ ZINC03887571 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.2084 -0.8115 0.1301 C 0 0 0 0 0 0 0.0157 -0.0788 -0.0277 C 0 0 0 0 0 0 0.0660 1.3091 -0.2688 C 0 0 0 0 0 0 1.3157 1.9675 -0.3504 C 0 0 0 0 0 0 2.5073 1.2353 -0.1970 C 0 0 0 0 0 0 2.4494 -0.1523 0.0261 C 0 0 0 0 0 0 3.9764 -1.0754 0.2054 S 0 0 0 0 0 0 4.9498 -0.2016 0.8813 O 0 0 0 0 0 0 3.6725 -2.3984 0.7721 O 0 0 0 0 0 0 4.5775 -1.3225 -1.3888 N 0 0 2 0 0 0 5.2756 -0.2599 -2.1118 C 0 0 0 0 0 0 5.2526 -0.6934 -3.5850 C 0 0 2 0 0 0 4.5220 -0.0938 -4.1320 H 0 0 0 0 0 0 4.8074 -2.1580 -3.5622 C 0 0 0 0 0 0 3.9124 -2.2436 -2.3216 C 0 0 2 0 0 0 3.8923 -3.2505 -1.9041 H 0 0 0 0 0 0 2.4829 -1.8355 -2.7074 C 0 0 0 0 0 0 2.2771 -0.6225 -2.9396 O 0 0 0 0 0 0 6.5277 -0.5412 -4.1823 O 0 0 0 0 0 0 1.4074 3.6750 -0.6104 Cl 0 0 0 0 0 0 -1.4142 2.1880 -0.4327 Cl 0 0 0 0 0 0 1.1835 -1.8827 0.2707 H 0 0 0 0 0 0 -0.9348 -0.5881 0.0126 H 0 0 0 0 0 0 3.4661 1.7242 -0.2632 H 0 0 0 0 0 0 4.7488 0.6862 -1.9884 H 0 0 0 0 0 0 6.2796 -0.1484 -1.7031 H 0 0 0 0 0 0 4.2904 -2.4437 -4.4798 H 0 0 0 0 0 0 5.6544 -2.8309 -3.4350 H 0 0 0 0 0 0 7.1340 -1.0594 -3.6770 H 0 0 0 0 0 0 1.6144 -2.7297 -2.7126 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 19 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 19 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC03887571 > 12_S_19_11_14_13 > 15_R_10_17_14_16 > -57.6976 > 9.75974e-05 > 1 > 10_R_7_15_11 > 12_S_19_11_14_13 > 15_R_10_17_14_16 > 10_R_7_15_11 > 12_S_19_11_14_13 > 15_R_10_17_14_16 > ZINC03887571-447 $$$$ ZINC03887614 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.2753 1.2618 -0.1478 C 0 0 0 0 0 0 -1.2515 2.2557 -0.3377 C 0 0 0 0 0 0 -0.8336 3.5795 -0.5767 C 0 0 0 0 0 0 0.5501 3.8455 -0.5955 C 0 0 0 0 0 0 1.4907 2.8962 -0.4136 N 0 0 0 0 0 0 1.0782 1.6331 -0.1974 C 0 0 0 0 0 0 -1.8396 4.7063 -0.7616 C 0 0 0 0 0 0 -3.0220 4.3255 -1.5463 N 0 0 1 0 0 0 -4.5647 4.2537 -0.7772 S 0 0 0 0 0 0 -5.5012 3.7587 -1.7962 O 0 0 0 0 0 0 -4.3653 3.5112 0.4768 O 0 0 0 0 0 0 -4.9875 5.9673 -0.3984 C 0 0 0 0 0 0 -4.2143 7.0067 -0.9527 C 0 0 0 0 0 0 -4.4856 8.3532 -0.6418 C 0 0 0 0 0 0 -5.5646 8.6592 0.2138 C 0 0 0 0 0 0 -6.3575 7.6272 0.7545 C 0 0 0 0 0 0 -6.0741 6.2784 0.4553 C 0 0 0 0 0 0 -7.0861 5.0566 1.1446 Cl 0 0 0 0 0 0 -3.6193 9.4363 -1.2146 C 0 0 0 0 0 0 -2.6473 9.0927 -1.9236 O 0 0 0 0 0 0 -0.5616 0.2373 0.0341 H 0 0 0 0 0 0 -2.3016 2.0042 -0.2995 H 0 0 0 0 0 0 0.9154 4.8487 -0.7600 H 0 0 0 0 0 0 1.8529 0.8942 -0.0551 H 0 0 0 0 0 0 -2.1479 5.0582 0.2247 H 0 0 0 0 0 0 -1.3546 5.5538 -1.2500 H 0 0 0 0 0 0 -3.1060 4.8480 -2.4178 H 0 0 0 0 0 0 -3.3965 6.8015 -1.6227 H 0 0 0 0 0 0 -5.7720 9.6949 0.4469 H 0 0 0 0 0 0 -7.1835 7.8733 1.4043 H 0 0 0 0 0 0 -3.8958 10.6258 -0.9530 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03887614 > -40.5315 > 0.000128093 > 1 > 8_S_9_7_27 > 8_S_9_7_27 > ZINC03887614-448 $$$$ ZINC03887869 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -2.5769 5.5292 0.3160 C 0 0 0 0 0 0 -2.4439 4.1036 0.0575 N 0 0 0 0 0 0 -1.2990 3.3944 -0.0950 C 0 0 0 0 0 0 -0.0712 4.0929 -0.1660 C 0 0 0 0 0 0 1.1465 3.4114 -0.3337 C 0 0 0 0 0 0 1.1706 2.0044 -0.4345 C 0 0 0 0 0 0 -0.0528 1.3042 -0.3730 C 0 0 0 0 0 0 -1.2910 1.9673 -0.1988 C 0 0 0 0 0 0 -2.5217 1.1378 -0.1481 N 0 3 0 0 0 0 -2.4927 0.0265 -0.6719 O 0 0 0 0 0 0 -3.5309 1.5825 0.3971 O 0 5 0 0 0 0 2.4455 1.2370 -0.6103 C 0 0 0 0 0 0 2.4387 0.0988 -1.0914 O 0 0 0 0 0 0 3.7361 1.9502 -0.3738 C 0 0 0 0 0 0 4.5916 2.0866 -1.4932 C 0 0 0 0 0 0 5.8070 2.7886 -1.3960 C 0 0 0 0 0 0 6.1827 3.3629 -0.1703 C 0 0 0 0 0 0 5.3507 3.2161 0.9551 C 0 0 0 0 0 0 4.1319 2.5003 0.8841 C 0 0 0 0 0 0 3.3234 2.3461 2.1527 C 0 0 0 0 0 0 2.4699 1.4379 2.2409 O 0 0 0 0 0 0 -2.2155 6.1124 -0.5318 H 0 0 0 0 0 0 -3.6226 5.7872 0.4856 H 0 0 0 0 0 0 -2.0096 5.8148 1.2034 H 0 0 0 0 0 0 -3.2634 3.5390 0.2662 H 0 0 0 0 0 0 -0.0357 5.1677 -0.0807 H 0 0 0 0 0 0 2.0642 3.9811 -0.3612 H 0 0 0 0 0 0 -0.0346 0.2254 -0.4356 H 0 0 0 0 0 0 4.3035 1.6538 -2.4406 H 0 0 0 0 0 0 6.4465 2.8884 -2.2600 H 0 0 0 0 0 0 7.1113 3.9064 -0.0828 H 0 0 0 0 0 0 5.6499 3.6428 1.9026 H 0 0 0 0 0 0 3.5460 3.1398 3.0924 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 12 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 3 9 1 11 -1 33 -1 M END > ZINC03887869 > 38.329 > 0.000113823 > 1 > ZINC03887869-449 $$$$ ZINC03888262 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.4992 0.3264 2.4988 C 0 0 0 0 0 0 0.7313 1.2971 1.8291 C 0 0 0 0 0 0 0.0860 0.9683 0.6214 C 0 0 0 0 0 0 0.2005 -0.3274 0.0782 C 0 0 0 0 0 0 0.9644 -1.3088 0.7536 C 0 0 0 0 0 0 1.6137 -0.9699 1.9604 C 0 0 0 0 0 0 1.1206 -2.6680 0.2358 C 0 0 0 0 0 0 2.3313 -3.3231 -0.1583 C 0 0 0 0 0 0 1.9162 -4.5816 -0.4970 C 0 0 0 0 0 0 0.5582 -4.6245 -0.3006 N 0 0 0 0 0 0 -0.0169 -5.4400 -0.4529 H 0 0 0 0 0 0 0.0570 -3.4613 0.1542 N 0 0 0 0 0 0 3.6633 -2.7650 -0.1548 C 0 0 0 0 0 0 4.8784 -3.3581 -0.2456 C 0 0 0 0 0 0 6.0178 -2.5017 -0.2867 C 0 0 0 0 0 0 6.8546 -1.6926 -0.2817 N 0 0 0 0 0 0 5.2477 -4.8715 -0.3444 C 0 0 0 0 0 0 4.5491 -5.6682 0.3217 O 0 0 0 0 0 0 -0.7193 -0.7128 -1.6830 Br 0 0 0 0 0 0 2.0036 0.5718 3.4224 H 0 0 0 0 0 0 0.6426 2.2933 2.2367 H 0 0 0 0 0 0 -0.4963 1.7117 0.0983 H 0 0 0 0 0 0 2.2052 -1.7182 2.4698 H 0 0 0 0 0 0 2.4662 -5.4418 -0.8509 H 0 0 0 0 0 0 3.7091 -1.6881 -0.0935 H 0 0 0 0 0 0 6.1870 -5.1671 -1.1125 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 3 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC03888262 > 34.6872 > 0.000122236 > 1 > ZINC03888262-450 $$$$ ZINC03888262 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.7126 0.4166 2.3242 C 0 0 0 0 0 0 0.7228 1.2993 1.8574 C 0 0 0 0 0 0 -0.1282 0.8995 0.8106 C 0 0 0 0 0 0 0.0043 -0.3759 0.2253 C 0 0 0 0 0 0 1.0018 -1.2731 0.6863 C 0 0 0 0 0 0 1.8455 -0.8580 1.7416 C 0 0 0 0 0 0 1.1909 -2.6113 0.1251 C 0 0 0 0 0 0 2.3301 -3.2865 -0.2311 C 0 0 0 0 0 0 1.8429 -4.5832 -0.5905 C 0 0 0 0 0 0 0.5171 -4.6743 -0.5357 N 0 0 0 0 0 0 -0.8374 -3.2418 0.0689 H 0 0 0 0 0 0 0.1349 -3.4697 -0.0793 N 0 0 0 0 0 0 3.6774 -2.7672 -0.1893 C 0 0 0 0 0 0 4.8746 -3.3942 -0.1139 C 0 0 0 0 0 0 6.0407 -2.5756 -0.1733 C 0 0 0 0 0 0 6.8927 -1.7829 -0.2042 N 0 0 0 0 0 0 5.1927 -4.9161 0.0108 C 0 0 0 0 0 0 4.3652 -5.6109 0.6399 O 0 0 0 0 0 0 -1.2625 -0.8564 -1.2783 Br 0 0 0 0 0 0 2.3738 0.7119 3.1266 H 0 0 0 0 0 0 0.6184 2.2797 2.2991 H 0 0 0 0 0 0 -0.8886 1.5739 0.4461 H 0 0 0 0 0 0 2.6071 -1.5335 2.1079 H 0 0 0 0 0 0 2.4041 -5.4445 -0.9239 H 0 0 0 0 0 0 3.7594 -1.6936 -0.2624 H 0 0 0 0 0 0 6.2408 -5.3142 -0.5398 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 3 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC03888262 > 36.4393 > 8.57144e-05 > 1 > ZINC03888262-451 $$$$ ZINC03888262 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.7126 0.4166 2.3242 C 0 0 0 0 0 0 0.7228 1.2993 1.8574 C 0 0 0 0 0 0 -0.1282 0.8995 0.8106 C 0 0 0 0 0 0 0.0043 -0.3759 0.2253 C 0 0 0 0 0 0 1.0018 -1.2731 0.6863 C 0 0 0 0 0 0 1.8455 -0.8580 1.7416 C 0 0 0 0 0 0 1.1909 -2.6113 0.1251 C 0 0 0 0 0 0 2.3301 -3.2865 -0.2311 C 0 0 0 0 0 0 1.8429 -4.5832 -0.5905 C 0 0 0 0 0 0 0.5171 -4.6743 -0.5357 N 0 0 0 0 0 0 -0.8374 -3.2418 0.0689 H 0 0 0 0 0 0 0.1349 -3.4697 -0.0793 N 0 0 0 0 0 0 3.6774 -2.7672 -0.1893 C 0 0 0 0 0 0 4.8746 -3.3942 -0.1139 C 0 0 0 0 0 0 6.0407 -2.5756 -0.1733 C 0 0 0 0 0 0 6.8927 -1.7829 -0.2042 N 0 0 0 0 0 0 5.1927 -4.9161 0.0108 C 0 0 0 0 0 0 4.3652 -5.6109 0.6399 O 0 0 0 0 0 0 -1.2625 -0.8564 -1.2783 Br 0 0 0 0 0 0 2.3738 0.7119 3.1266 H 0 0 0 0 0 0 0.6184 2.2797 2.2991 H 0 0 0 0 0 0 -0.8886 1.5739 0.4461 H 0 0 0 0 0 0 2.6071 -1.5335 2.1079 H 0 0 0 0 0 0 2.4041 -5.4445 -0.9239 H 0 0 0 0 0 0 3.7594 -1.6936 -0.2624 H 0 0 0 0 0 0 6.2408 -5.3142 -0.5398 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 24 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 3 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC03888262 > 36.4393 > 8.57144e-05 > 1 > ZINC03888262-452 $$$$ ZINC03888516 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.9822 8.3976 -5.9276 C 0 0 0 0 0 0 -0.3140 7.1676 -5.3705 C 0 0 0 0 0 0 -0.1656 6.8533 -3.9718 C 0 0 0 0 0 0 -0.5862 7.6160 -2.7281 C 0 0 0 0 0 0 -1.1382 8.7107 -2.8231 O 0 0 0 0 0 0 -0.3236 7.0421 -1.4678 N 0 0 0 0 0 0 1.1037 4.2364 -2.4313 H 0 0 0 0 0 0 0.2813 5.8903 -1.4150 C 0 0 0 0 0 0 0.7042 5.1604 -2.5120 N 0 0 0 0 0 0 0.4667 5.6599 -3.7745 C 0 0 0 0 0 0 0.9237 4.8717 -5.2418 S 0 0 0 0 0 0 0.2509 6.1916 -6.1774 C 0 0 0 0 0 0 0.3924 6.0639 -7.6506 C 0 0 0 0 0 0 -0.0054 7.0010 -8.3768 O 0 0 0 0 0 0 0.5980 5.2423 -0.0747 C 0 0 0 0 0 0 0.1743 3.7805 -0.0068 C 0 0 0 0 0 0 1.1480 2.7646 0.1084 C 0 0 0 0 0 0 0.7577 1.4123 0.1622 C 0 0 0 0 0 0 -0.6068 1.0691 0.1040 C 0 0 0 0 0 0 -1.5817 2.0791 -0.0056 C 0 0 0 0 0 0 -1.1927 3.4314 -0.0582 C 0 0 0 0 0 0 -1.6112 8.1469 -6.7821 H 0 0 0 0 0 0 -1.6310 8.8989 -5.2150 H 0 0 0 0 0 0 -0.2414 9.1160 -6.2778 H 0 0 0 0 0 0 0.0892 5.7872 0.7218 H 0 0 0 0 0 0 1.6660 5.3402 0.1215 H 0 0 0 0 0 0 2.1979 3.0165 0.1521 H 0 0 0 0 0 0 1.5059 0.6375 0.2447 H 0 0 0 0 0 0 -0.9059 0.0317 0.1397 H 0 0 0 0 0 0 -2.6289 1.8183 -0.0557 H 0 0 0 0 0 0 -1.9452 4.2023 -0.1515 H 0 0 0 0 0 0 0.9085 5.0297 -8.1297 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 2 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03888516 > -0.984667 > 8.9267e-05 > 1 > ZINC03888516-453 $$$$ ZINC03888516 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -1.2094 8.1717 -5.9843 C 0 0 0 0 0 0 -0.1881 7.1909 -5.4670 C 0 0 0 0 0 0 -0.0483 6.7584 -4.0817 C 0 0 0 0 0 0 -0.7582 7.0379 -2.8901 C 0 0 0 0 0 0 -1.8519 7.8446 -2.9117 O 0 0 0 0 0 0 -0.3780 6.5003 -1.7176 N 0 0 0 0 0 0 -2.0320 8.0471 -3.8167 H 0 0 0 0 0 0 0.6716 5.6814 -1.6973 C 0 0 0 0 0 0 1.4427 5.3079 -2.7150 N 0 0 0 0 0 0 1.0462 5.8626 -3.8974 C 0 0 0 0 0 0 1.8595 5.5276 -5.4026 S 0 0 0 0 0 0 0.7533 6.5651 -6.2727 C 0 0 0 0 0 0 0.9854 6.6197 -7.7429 C 0 0 0 0 0 0 0.1599 7.2285 -8.4590 O 0 0 0 0 0 0 1.0384 5.1047 -0.3406 C 0 0 0 0 0 0 0.3333 3.7914 -0.0363 C 0 0 0 0 0 0 0.9035 2.5681 -0.4488 C 0 0 0 0 0 0 0.2524 1.3518 -0.1653 C 0 0 0 0 0 0 -0.9716 1.3533 0.5315 C 0 0 0 0 0 0 -1.5463 2.5721 0.9411 C 0 0 0 0 0 0 -0.8958 3.7888 0.6575 C 0 0 0 0 0 0 -2.0750 7.6558 -6.4009 H 0 0 0 0 0 0 -1.5495 8.8736 -5.2270 H 0 0 0 0 0 0 -0.7955 8.7890 -6.7825 H 0 0 0 0 0 0 0.8025 5.8330 0.4360 H 0 0 0 0 0 0 2.1176 4.9547 -0.2920 H 0 0 0 0 0 0 1.8356 2.5635 -0.9970 H 0 0 0 0 0 0 0.6895 0.4193 -0.4910 H 0 0 0 0 0 0 -1.4736 0.4206 0.7429 H 0 0 0 0 0 0 -2.4904 2.5762 1.4658 H 0 0 0 0 0 0 -1.3475 4.7231 0.9602 H 0 0 0 0 0 0 1.9899 6.0564 -8.2307 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 6 1 0 0 0 4 5 1 0 0 0 5 7 1 0 0 0 6 8 2 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03888516 > -26.1786 > 0.000148799 > 1 > ZINC03888516-454 $$$$ ZINC03888516 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.9822 8.3976 -5.9276 C 0 0 0 0 0 0 -0.3140 7.1676 -5.3705 C 0 0 0 0 0 0 -0.1656 6.8533 -3.9718 C 0 0 0 0 0 0 -0.5862 7.6160 -2.7281 C 0 0 0 0 0 0 -1.1382 8.7107 -2.8231 O 0 0 0 0 0 0 -0.3236 7.0421 -1.4678 N 0 0 0 0 0 0 1.1037 4.2364 -2.4313 H 0 0 0 0 0 0 0.2813 5.8903 -1.4150 C 0 0 0 0 0 0 0.7042 5.1604 -2.5120 N 0 0 0 0 0 0 0.4667 5.6599 -3.7745 C 0 0 0 0 0 0 0.9237 4.8717 -5.2418 S 0 0 0 0 0 0 0.2509 6.1916 -6.1774 C 0 0 0 0 0 0 0.3924 6.0639 -7.6506 C 0 0 0 0 0 0 -0.0054 7.0010 -8.3768 O 0 0 0 0 0 0 0.5980 5.2423 -0.0747 C 0 0 0 0 0 0 0.1743 3.7805 -0.0068 C 0 0 0 0 0 0 1.1480 2.7646 0.1084 C 0 0 0 0 0 0 0.7577 1.4123 0.1622 C 0 0 0 0 0 0 -0.6068 1.0691 0.1040 C 0 0 0 0 0 0 -1.5817 2.0791 -0.0056 C 0 0 0 0 0 0 -1.1927 3.4314 -0.0582 C 0 0 0 0 0 0 -1.6112 8.1469 -6.7821 H 0 0 0 0 0 0 -1.6310 8.8989 -5.2150 H 0 0 0 0 0 0 -0.2414 9.1160 -6.2778 H 0 0 0 0 0 0 0.0892 5.7872 0.7218 H 0 0 0 0 0 0 1.6660 5.3402 0.1215 H 0 0 0 0 0 0 2.1979 3.0165 0.1521 H 0 0 0 0 0 0 1.5059 0.6375 0.2447 H 0 0 0 0 0 0 -0.9059 0.0317 0.1397 H 0 0 0 0 0 0 -2.6289 1.8183 -0.0557 H 0 0 0 0 0 0 -1.9452 4.2023 -0.1515 H 0 0 0 0 0 0 0.9085 5.0297 -8.1297 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 12 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 10 2 0 0 0 4 6 1 0 0 0 4 5 2 0 0 0 6 8 2 0 0 0 7 9 1 0 0 0 8 15 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 21 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03888516 > -0.984667 > 8.9267e-05 > 1 > ZINC03888516-455 $$$$ ZINC03888890 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.5398 -0.4977 -1.9230 C 0 0 0 0 0 0 1.9759 0.7904 -1.5183 O 0 0 0 0 0 0 1.0237 1.7180 -1.1525 C 0 0 0 0 0 0 -0.3704 1.4649 -1.1481 C 0 0 0 0 0 0 -1.2736 2.4746 -0.7651 C 0 0 0 0 0 0 -0.7985 3.7420 -0.3811 C 0 0 0 0 0 0 0.5850 4.0095 -0.3714 C 0 0 0 0 0 0 1.4852 2.9932 -0.7638 C 0 0 0 0 0 0 1.0000 5.2375 -0.0070 N 0 0 0 0 0 0 2.1474 5.7621 0.5839 C 0 0 0 0 0 0 3.2632 5.0732 0.8460 N 0 0 0 0 0 0 4.2343 5.8703 1.4398 N 0 0 0 0 0 0 3.8131 7.1312 1.6154 C 0 0 0 0 0 0 2.1465 7.4258 1.1370 S 0 0 0 0 0 0 4.7762 8.3768 2.3980 S 0 0 0 0 0 0 5.9545 8.6393 1.0316 C 0 0 0 0 0 0 5.4213 9.0951 -0.3273 C 0 0 0 0 0 0 4.1851 9.2297 -0.4615 O 0 0 0 0 0 0 0.9014 -0.4428 -2.8057 H 0 0 0 0 0 0 2.4072 -1.1051 -2.1808 H 0 0 0 0 0 0 1.0066 -1.0080 -1.1198 H 0 0 0 0 0 0 -0.7717 0.5061 -1.4366 H 0 0 0 0 0 0 -2.3349 2.2773 -0.7658 H 0 0 0 0 0 0 -1.5063 4.5037 -0.0888 H 0 0 0 0 0 0 2.5485 3.1828 -0.7799 H 0 0 0 0 0 0 0.2965 5.9526 -0.0931 H 0 0 0 0 0 0 6.6868 9.3768 1.3556 H 0 0 0 0 0 0 6.5012 7.7112 0.8691 H 0 0 0 0 0 0 6.2714 9.3061 -1.2171 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03888890 > -13.0344 > 9.92685e-05 > 1 > ZINC03888890-456 $$$$ ZINC03893649 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.5070 4.3579 0.5557 C 0 0 0 0 0 0 1.1803 3.6756 0.3965 C 0 0 0 0 0 0 0.1848 4.3717 -0.0374 N 0 0 0 0 0 0 -0.9922 3.7803 -0.2281 N 0 0 0 0 0 0 -2.1509 4.4373 -0.6030 C 0 0 0 0 0 0 -2.1866 5.7101 -0.8463 N 0 0 0 0 0 0 -3.3945 6.3263 -1.1523 C 0 0 0 0 0 0 -3.4636 7.4406 -1.6690 O 0 0 0 0 0 0 -4.7046 5.6446 -0.7286 C 0 0 0 0 0 0 -4.8338 4.2152 -1.2828 C 0 0 1 0 0 0 -4.7282 4.2609 -2.3665 H 0 0 0 0 0 0 -3.4692 3.1968 -0.6743 S 0 0 0 0 0 0 -6.2301 3.6392 -1.0234 C 0 0 0 0 0 0 -7.0120 4.2711 -0.2776 O 0 0 0 0 0 0 1.0799 2.2503 0.7699 C 0 0 0 0 0 0 1.8262 1.2800 0.0675 C 0 0 0 0 0 0 1.7273 -0.0818 0.4158 C 0 0 0 0 0 0 0.8837 -0.4802 1.4709 C 0 0 0 0 0 0 0.1414 0.4836 2.1801 C 0 0 0 0 0 0 0.2423 1.8450 1.8332 C 0 0 0 0 0 0 3.2676 3.8788 -0.0596 H 0 0 0 0 0 0 2.4534 5.4071 0.2613 H 0 0 0 0 0 0 2.8342 4.3195 1.5944 H 0 0 0 0 0 0 -1.0673 2.7855 -0.0682 H 0 0 0 0 0 0 -4.7689 5.6351 0.3599 H 0 0 0 0 0 0 -5.5425 6.2513 -1.0758 H 0 0 0 0 0 0 2.4662 1.5775 -0.7508 H 0 0 0 0 0 0 2.2932 -0.8214 -0.1319 H 0 0 0 0 0 0 0.8015 -1.5251 1.7338 H 0 0 0 0 0 0 -0.5103 0.1804 2.9872 H 0 0 0 0 0 0 -0.3317 2.5820 2.3790 H 0 0 0 0 0 0 -6.4966 2.5535 -1.5829 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03893649 > 10_R_12_13_9_11 > -7.59963 > 6.56608e-05 > 1 > 10_R_12_13_9_11 > 10_R_12_13_9_11 > ZINC03893649-457 $$$$ ZINC03893688 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.3748 6.0021 -0.4253 C 0 0 0 0 0 0 -0.0510 5.3732 0.0074 C 0 0 0 0 0 0 0.9837 6.0553 0.3124 N 0 0 0 0 0 0 0.8317 7.4871 0.2662 N 0 0 0 0 0 0 1.9613 8.1219 0.1978 C 0 0 0 0 0 0 3.1904 7.4863 0.1878 N 0 0 0 0 0 0 4.3030 8.2154 0.1045 C 0 0 0 0 0 0 5.4243 7.7091 0.0784 O 0 0 0 0 0 0 4.0675 9.7203 0.0561 C 0 0 2 0 0 0 4.4855 10.1475 0.9681 H 0 0 0 0 0 0 2.2658 9.8958 0.0954 S 0 0 0 0 0 0 4.7113 10.3500 -1.1980 C 0 0 0 0 0 0 4.7406 11.8716 -1.1350 C 0 0 0 0 0 0 4.8618 12.4093 -0.0131 O 0 0 0 0 0 0 -0.0092 3.8882 0.0234 C 0 0 0 0 0 0 1.1481 3.2048 -0.4166 C 0 0 0 0 0 0 1.2056 1.7973 -0.3985 C 0 0 0 0 0 0 0.1055 1.0540 0.0682 C 0 0 0 0 0 0 -1.0486 1.7207 0.5202 C 0 0 0 0 0 0 -1.1034 3.1286 0.5005 C 0 0 0 0 0 0 -1.8614 6.4733 0.4283 H 0 0 0 0 0 0 -1.2069 6.7601 -1.1909 H 0 0 0 0 0 0 -2.0514 5.2635 -0.8526 H 0 0 0 0 0 0 3.2229 6.4835 0.2366 H 0 0 0 0 0 0 5.7447 10.0210 -1.3041 H 0 0 0 0 0 0 4.1847 10.0392 -2.0999 H 0 0 0 0 0 0 1.9998 3.7666 -0.7743 H 0 0 0 0 0 0 2.0968 1.2911 -0.7406 H 0 0 0 0 0 0 0.1501 -0.0254 0.0848 H 0 0 0 0 0 0 -1.8911 1.1530 0.8878 H 0 0 0 0 0 0 -1.9907 3.6250 0.8659 H 0 0 0 0 0 0 4.6642 12.4737 -2.2264 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03893688 > 9_R_11_7_12_10 > -33.9667 > 0.000142674 > 1 > 9_R_11_7_12_10 > 9_R_11_7_12_10 > ZINC03893688-458 $$$$ ZINC03894347 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -3.6544 6.3132 -4.1993 C 0 0 0 0 0 0 -3.7458 4.9491 -3.8634 C 0 0 0 0 0 0 -3.5433 4.5351 -2.5334 C 0 0 0 0 0 0 -3.2437 5.4838 -1.5325 C 0 0 0 0 0 0 -3.1705 6.8535 -1.8703 C 0 0 0 0 0 0 -3.3715 7.2657 -3.2018 C 0 0 0 0 0 0 -2.9805 5.0368 -0.0987 C 0 0 0 0 0 0 -2.0021 3.9045 0.0376 N 0 0 0 0 0 0 -2.3392 2.7186 0.7119 C 0 0 0 0 0 0 -1.3726 1.8370 1.0382 C 0 0 0 0 0 0 0.0063 2.0984 0.7208 C 0 0 0 0 0 0 0.3496 3.1947 0.0182 C 0 0 0 0 0 0 -0.7051 4.1015 -0.3604 C 0 0 0 0 0 0 1.7560 3.4325 -0.3612 C 0 0 0 0 0 0 2.1441 4.3791 -1.0405 O 0 0 0 0 0 0 2.6546 2.5506 0.0745 N 0 0 0 0 0 0 -1.7374 0.3215 1.7878 Cl 0 0 0 0 0 0 -3.8470 2.4455 0.9024 C 0 0 0 0 0 0 -4.4990 2.3908 -0.1593 O 0 0 0 0 0 0 -3.8217 6.6294 -5.2193 H 0 0 0 0 0 0 -3.9873 4.2181 -4.6224 H 0 0 0 0 0 0 -3.6401 3.4855 -2.2841 H 0 0 0 0 0 0 -2.9712 7.5993 -1.1128 H 0 0 0 0 0 0 -3.3238 8.3147 -3.4587 H 0 0 0 0 0 0 -3.9496 4.8893 0.3751 H 0 0 0 0 0 0 -2.5559 5.8716 0.4589 H 0 0 0 0 0 0 0.7230 1.3603 1.0444 H 0 0 0 0 0 0 0.5729 5.3078 -1.3744 H 0 0 0 0 0 0 2.3920 1.7584 0.6376 H 0 0 0 0 0 0 3.6200 2.6998 -0.1788 H 0 0 0 0 0 0 -0.4061 5.1895 -1.1037 N 0 3 0 0 0 0 -1.1385 5.7100 -1.5759 H 0 0 0 0 0 0 -4.2566 2.5517 2.0732 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 31 2 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 28 31 1 0 0 0 31 32 1 0 0 0 M CHG 2 31 1 33 -1 M END > ZINC03894347 > -37.7762 > 8.62598e-05 > 1 > ZINC03894347-459 $$$$ ZINC03894861 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.0307 2.2260 -0.0257 C 0 0 0 0 0 0 1.3532 0.4439 0.0605 S 0 0 0 0 0 0 1.0034 -0.0776 -1.6646 C 0 0 0 0 0 0 0.6794 0.7667 -2.5867 N 0 0 0 0 0 0 0.6305 -0.0645 -4.1067 S 0 0 0 0 0 0 1.1522 -1.6243 -3.3873 C 0 0 0 0 0 0 1.4596 -2.7001 -4.0364 N 0 0 0 0 0 0 1.8487 -3.8350 -3.3294 C 0 0 0 0 0 0 2.2401 -4.8118 -3.9619 O 0 0 0 0 0 0 1.7156 -3.8107 -1.8487 C 0 0 0 0 0 0 2.0108 -4.9007 -1.0834 C 0 0 0 0 0 0 2.5436 -6.2145 -1.4727 C 0 0 0 0 0 0 1.7636 -7.3695 -1.2599 C 0 0 0 0 0 0 2.2878 -8.6452 -1.5491 C 0 0 0 0 0 0 3.6039 -8.7873 -2.0396 C 0 0 0 0 0 0 4.3855 -7.6290 -2.2415 C 0 0 0 0 0 0 3.8639 -6.3520 -1.9527 C 0 0 0 0 0 0 4.1677 -10.1525 -2.3313 C 0 0 0 0 0 0 5.3430 -10.2394 -2.7529 O 0 0 0 0 0 0 1.2875 -2.5793 -1.1735 C 0 0 0 0 0 0 1.0008 -2.5510 0.0890 N 0 0 0 0 0 0 1.1648 -1.4413 -2.0091 N 0 0 0 0 0 0 1.6963 2.6993 -0.7478 H 0 0 0 0 0 0 0.0000 2.4112 -0.3289 H 0 0 0 0 0 0 1.1934 2.6845 0.9490 H 0 0 0 0 0 0 1.9276 -4.8386 -0.0107 H 0 0 0 0 0 0 0.7593 -7.2894 -0.8730 H 0 0 0 0 0 0 1.6917 -9.5328 -1.3909 H 0 0 0 0 0 0 5.3943 -7.7387 -2.6137 H 0 0 0 0 0 0 4.4857 -5.4827 -2.1021 H 0 0 0 0 0 0 1.1302 -3.4619 0.5058 H 0 0 0 0 0 0 3.4442 -11.1548 -2.1342 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 22 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 22 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC03894861 > 66.7418 > 9.83028e-05 > 1 > ZINC03894861-460 $$$$ ZINC03896804 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.2333 -0.1343 -0.8768 C 0 0 0 0 0 0 -2.3154 1.2652 -0.7681 C 0 0 0 0 0 0 -1.1389 2.0380 -0.7503 C 0 0 0 0 0 0 0.1318 1.4206 -0.8334 C 0 0 0 0 0 0 0.2134 0.0102 -0.9422 C 0 0 0 0 0 0 -0.9746 -0.7583 -0.9660 C 0 0 0 0 0 0 1.5308 -0.6727 -1.0415 C 0 0 0 0 0 0 1.6143 -1.8638 -1.3483 O 0 0 0 0 0 0 2.7249 0.1512 -0.6956 C 0 0 0 0 0 0 3.9493 -0.5254 -0.5228 C 0 0 0 0 0 0 5.1077 0.1777 -0.1710 C 0 0 0 0 0 0 5.0807 1.5679 0.0546 C 0 0 0 0 0 0 3.8366 2.2654 -0.0939 C 0 0 0 0 0 0 2.6587 1.5668 -0.5245 C 0 0 0 0 0 0 1.3583 2.2706 -0.8393 C 0 0 0 0 0 0 1.2642 3.4675 -1.1174 O 0 0 0 0 0 0 3.7952 3.5759 0.2266 N 0 0 0 0 0 0 3.2553 4.0084 1.5054 C 0 0 0 0 0 0 3.0869 5.5261 1.5108 C 0 0 0 0 0 0 2.1331 5.7924 0.5128 O 0 0 0 0 0 0 6.3905 2.2345 0.4490 C 0 0 0 0 0 0 6.4404 3.4841 0.5465 O 0 0 0 0 0 0 -3.1347 -0.7298 -0.8938 H 0 0 0 0 0 0 -3.2791 1.7493 -0.7021 H 0 0 0 0 0 0 -1.2123 3.1149 -0.6729 H 0 0 0 0 0 0 -0.9222 -1.8352 -1.0519 H 0 0 0 0 0 0 4.0163 -1.5956 -0.6609 H 0 0 0 0 0 0 6.0399 -0.3575 -0.0541 H 0 0 0 0 0 0 4.8034 3.8403 0.2444 H 0 0 0 0 0 0 2.3092 3.5102 1.7203 H 0 0 0 0 0 0 3.9568 3.7151 2.2889 H 0 0 0 0 0 0 2.7356 5.8884 2.4771 H 0 0 0 0 0 0 4.0299 6.0261 1.2824 H 0 0 0 0 0 0 2.3073 5.1264 -0.1530 H 0 0 0 0 0 0 7.3931 1.5176 0.6669 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 21 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03896804 > 65.8385 > 6.8756e-05 > 1 > ZINC03896804-461 $$$$ ZINC03896958 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 5.7134 2.6125 -1.4086 C 0 0 0 0 0 0 6.1784 3.2520 -0.2475 C 0 0 0 0 0 0 5.4390 3.1586 0.9463 C 0 0 0 0 0 0 4.2260 2.4322 1.0086 C 0 0 0 0 0 0 3.7387 1.8144 -0.1839 C 0 0 0 0 0 0 4.5018 1.8983 -1.3730 C 0 0 0 0 0 0 2.4429 1.0783 -0.2815 C 0 0 0 0 0 0 2.4178 -0.0943 -0.6719 O 0 0 0 0 0 0 1.1739 1.8524 -0.0916 C 0 0 0 0 0 0 1.1545 3.2672 -0.0254 C 0 0 0 0 0 0 -0.0599 3.9579 0.1530 C 0 0 0 0 0 0 -1.2689 3.2475 0.2629 C 0 0 0 0 0 0 -1.2622 1.8362 0.1932 C 0 0 0 0 0 0 -0.0470 1.1480 0.0139 C 0 0 0 0 0 0 -2.4059 1.1428 0.3094 N 0 0 0 0 0 0 -2.7496 4.1153 0.4880 Cl 0 0 0 0 0 0 3.5196 2.3417 2.3425 C 0 0 0 0 0 0 2.6811 1.4378 2.5437 O 0 0 0 0 0 0 6.2816 2.6717 -2.3246 H 0 0 0 0 0 0 7.1050 3.8057 -0.2618 H 0 0 0 0 0 0 5.8070 3.6366 1.8437 H 0 0 0 0 0 0 4.1445 1.4147 -2.2710 H 0 0 0 0 0 0 2.0722 3.8343 -0.0872 H 0 0 0 0 0 0 -0.0599 5.0348 0.2212 H 0 0 0 0 0 0 -0.0359 0.0683 -0.0282 H 0 0 0 0 0 0 -2.3121 0.2208 0.7081 H 0 0 0 0 0 0 -3.1720 1.6765 0.6954 H 0 0 0 0 0 0 3.8095 3.1836 3.2201 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 25 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03896958 > 3.14718 > 0.000136354 > 1 > ZINC03896958-462 $$$$ ZINC03897626 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -7.5233 -0.4174 0.2546 C 0 0 0 0 0 0 -6.4943 -0.4778 1.3784 C 0 0 0 0 0 0 -6.8295 -0.9685 2.4565 O 0 0 0 0 0 0 -5.1339 0.0637 1.1018 C 0 0 0 0 0 0 -4.1407 -0.0092 2.1051 C 0 0 0 0 0 0 -2.8442 0.4925 1.8737 C 0 0 0 0 0 0 -2.5188 1.0717 0.6258 C 0 0 0 0 0 0 -3.5102 1.1605 -0.3702 C 0 0 0 0 0 0 -4.8051 0.6579 -0.1400 C 0 0 0 0 0 0 -1.2489 1.6202 0.3186 N 0 0 0 0 0 0 -0.0359 1.2891 0.7758 C 0 0 0 0 0 0 0.1345 0.4731 1.6877 O 0 0 0 0 0 0 1.1619 2.0513 0.2397 C 0 0 0 0 0 0 2.2347 2.2507 1.1461 C 0 0 0 0 0 0 3.4405 2.8572 0.7512 C 0 0 0 0 0 0 3.6085 3.2668 -0.5796 C 0 0 0 0 0 0 2.5622 3.0787 -1.4988 C 0 0 0 0 0 0 1.3319 2.4944 -1.1170 C 0 0 0 0 0 0 0.2882 2.3896 -2.1990 C 0 0 0 0 0 0 -0.8860 2.7425 -1.9483 O 0 0 0 0 0 0 -7.1617 -0.9608 -0.6179 H 0 0 0 0 0 0 -8.4603 -0.8690 0.5787 H 0 0 0 0 0 0 -7.7168 0.6177 -0.0249 H 0 0 0 0 0 0 -4.3684 -0.4528 3.0639 H 0 0 0 0 0 0 -2.1104 0.4306 2.6635 H 0 0 0 0 0 0 -3.2671 1.6133 -1.3238 H 0 0 0 0 0 0 -5.5277 0.7426 -0.9370 H 0 0 0 0 0 0 -1.1971 2.1901 -0.5487 H 0 0 0 0 0 0 2.1355 1.9149 2.1685 H 0 0 0 0 0 0 4.2386 2.9909 1.4656 H 0 0 0 0 0 0 4.5330 3.7216 -0.9011 H 0 0 0 0 0 0 2.6867 3.3926 -2.5261 H 0 0 0 0 0 0 0.6426 2.0153 -3.3357 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03897626 > -8.93417 > 9.7028e-05 > 1 > ZINC03897626-463 $$$$ ZINC03897631 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.0438 -2.4621 2.7461 C 0 0 0 0 0 0 3.0574 -2.5409 1.3290 O 0 0 0 0 0 0 4.1954 -2.0225 0.7722 C 0 0 0 0 0 0 5.3705 -2.8009 0.7403 C 0 0 0 0 0 0 6.5454 -2.2899 0.1574 C 0 0 0 0 0 0 6.5463 -0.9951 -0.3943 C 0 0 0 0 0 0 5.3737 -0.2153 -0.3668 C 0 0 0 0 0 0 4.1844 -0.7271 0.2071 C 0 0 0 0 0 0 2.9822 0.0257 0.2949 N 0 0 0 0 0 0 2.5378 1.0088 -0.4984 C 0 0 0 0 0 0 3.1452 1.3682 -1.5124 O 0 0 0 0 0 0 1.1680 1.6076 -0.2305 C 0 0 0 0 0 0 0.4371 2.0413 -1.3643 C 0 0 0 0 0 0 -0.7966 2.7057 -1.2429 C 0 0 0 0 0 0 -1.3391 2.9766 0.0293 C 0 0 0 0 0 0 -0.6231 2.5524 1.1667 C 0 0 0 0 0 0 0.6062 1.8614 1.0637 C 0 0 0 0 0 0 1.2297 1.4354 2.3602 C 0 0 0 0 0 0 1.5995 0.2484 2.4813 O 0 0 0 0 0 0 -2.6283 3.6857 0.1627 N 0 3 0 0 0 0 -3.0888 3.8693 1.2852 O 0 0 0 0 0 0 -3.1920 4.0599 -0.8634 O 0 5 0 0 0 0 3.6426 -3.2611 3.1830 H 0 0 0 0 0 0 3.4272 -1.5067 3.1091 H 0 0 0 0 0 0 2.0209 -2.5662 3.1079 H 0 0 0 0 0 0 5.3630 -3.7932 1.1644 H 0 0 0 0 0 0 7.4435 -2.8887 0.1374 H 0 0 0 0 0 0 7.4460 -0.5924 -0.8351 H 0 0 0 0 0 0 5.4030 0.7826 -0.7777 H 0 0 0 0 0 0 2.3939 -0.1472 1.1279 H 0 0 0 0 0 0 0.8405 1.8744 -2.3531 H 0 0 0 0 0 0 -1.3188 3.0210 -2.1337 H 0 0 0 0 0 0 -1.0180 2.7458 2.1550 H 0 0 0 0 0 0 1.2882 2.2637 3.2908 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 3 20 1 22 -1 34 -1 M END > ZINC03897631 > -13.703 > 0.000109119 > 1 > ZINC03897631-464 $$$$ ZINC03900067 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.4296 6.7705 6.4760 C 0 0 0 0 0 0 -2.2663 8.0240 7.0975 C 0 0 0 0 0 0 -3.0237 8.3502 8.2371 C 0 0 0 0 0 0 -3.9451 7.4219 8.7554 C 0 0 0 0 0 0 -4.1092 6.1681 8.1345 C 0 0 0 0 0 0 -3.3552 5.8295 6.9908 C 0 0 0 0 0 0 -3.5519 4.6154 6.4361 N 0 0 0 0 0 0 -2.8439 4.2467 5.3167 N 0 0 0 0 0 0 -3.0555 3.1200 4.8350 N 0 0 0 0 0 0 -2.3229 2.7469 3.6813 C 0 0 0 0 0 0 -2.5665 1.4633 3.1455 C 0 0 0 0 0 0 -1.8734 1.0251 1.9984 C 0 0 0 0 0 0 -0.9307 1.8704 1.3844 C 0 0 0 0 0 0 -0.6807 3.1536 1.9057 C 0 0 0 0 0 0 -1.3727 3.5941 3.0529 C 0 0 0 0 0 0 -0.0559 1.3145 -0.0826 S 0 0 0 0 0 0 0.0325 -0.1432 0.0989 O 0 0 0 0 0 0 1.2298 2.0270 -0.0111 O 0 0 0 0 0 0 -2.8245 9.8846 8.9990 Cl 0 0 0 0 0 0 -1.8345 6.5469 5.6023 H 0 0 0 0 0 0 -1.5583 8.7346 6.6977 H 0 0 0 0 0 0 -4.5262 7.6728 9.6300 H 0 0 0 0 0 0 -4.8213 5.4689 8.5469 H 0 0 0 0 0 0 -4.2221 3.9792 6.8412 H 0 0 0 0 0 0 -3.2866 0.8074 3.6109 H 0 0 0 0 0 0 -2.0441 0.0477 1.5709 H 0 0 0 0 0 0 0.0466 3.7787 1.4081 H 0 0 0 0 0 0 -1.1619 4.5816 3.4340 H 0 0 0 0 0 0 -0.9390 1.7459 -1.1763 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03900067 > 15.6455 > 0.000101581 > 1 > ZINC03900067-465 $$$$ ZINC03900068 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -2.4314 6.7661 6.4730 C 0 0 0 0 0 0 -2.2686 8.0196 7.0946 C 0 0 0 0 0 0 -3.0265 8.3452 8.2337 C 0 0 0 0 0 0 -3.9479 7.4173 8.7518 C 0 0 0 0 0 0 -4.1117 6.1634 8.1312 C 0 0 0 0 0 0 -3.3571 5.8249 6.9877 C 0 0 0 0 0 0 -3.5535 4.6109 6.4331 N 0 0 0 0 0 0 -2.8451 4.2425 5.3139 N 0 0 0 0 0 0 -3.0563 3.1158 4.8320 N 0 0 0 0 0 0 -2.3233 2.7429 3.6784 C 0 0 0 0 0 0 -2.5666 1.4593 3.1425 C 0 0 0 0 0 0 -1.8730 1.0214 1.9955 C 0 0 0 0 0 0 -0.9305 1.8671 1.3818 C 0 0 0 0 0 0 -0.6809 3.1503 1.9032 C 0 0 0 0 0 0 -1.3733 3.5905 3.0503 C 0 0 0 0 0 0 -0.0551 1.3117 -0.0850 S 0 0 0 0 0 0 0.0329 -0.1462 0.0959 O 0 0 0 0 0 0 1.2306 2.0240 -0.0125 O 0 0 0 0 0 0 -2.7943 10.1413 9.1259 Br 0 0 0 0 0 0 -1.8359 6.5425 5.5996 H 0 0 0 0 0 0 -1.5612 8.7316 6.6967 H 0 0 0 0 0 0 -4.5282 7.6702 9.6263 H 0 0 0 0 0 0 -4.8239 5.4641 8.5434 H 0 0 0 0 0 0 -4.2236 3.9742 6.8377 H 0 0 0 0 0 0 -3.2865 0.8032 3.6077 H 0 0 0 0 0 0 -2.0433 0.0440 1.5679 H 0 0 0 0 0 0 0.0462 3.7756 1.4058 H 0 0 0 0 0 0 -1.1629 4.5780 3.4315 H 0 0 0 0 0 0 -0.9378 1.7439 -1.1788 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03900068 > 15.2857 > 0.000175718 > 1 > ZINC03900068-466 $$$$ ZINC03900107 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 4.9919 6.8598 -2.4368 C 0 0 0 0 0 0 5.4954 7.5151 -3.5747 C 0 0 0 0 0 0 5.1916 7.0411 -4.8645 C 0 0 0 0 0 0 4.3776 5.8941 -5.0274 C 0 0 0 0 0 0 3.8701 5.2466 -3.8779 C 0 0 0 0 0 0 4.1674 5.7210 -2.5839 C 0 0 0 0 0 0 3.6293 4.9921 -1.4946 N 0 0 0 0 0 0 3.5281 5.2992 -0.1910 C 0 0 0 0 0 0 3.9661 6.3269 0.3310 O 0 0 0 0 0 0 2.8424 4.2129 0.6383 C 0 0 1 0 0 0 3.4614 3.3168 0.5538 H 0 0 0 0 0 0 2.6163 4.4571 2.1466 C 0 0 1 0 0 0 3.5064 4.4148 2.7745 H 0 0 0 0 0 0 1.6914 5.6243 2.4176 C 0 0 0 0 0 0 0.4801 5.2190 2.0471 C 0 0 0 0 0 0 0.6604 3.8162 1.5099 C 0 0 1 0 0 0 -0.2334 3.1919 1.5394 H 0 0 0 0 0 0 1.3975 3.9251 0.1528 C 0 0 2 0 0 0 0.9764 4.7455 -0.4298 H 0 0 0 0 0 0 1.3725 2.6919 -0.7535 C 0 0 0 0 0 0 2.2346 2.6887 -1.6669 O 0 0 0 0 0 0 1.7312 3.3561 2.3390 O 0 0 0 0 0 0 4.0506 5.3700 -6.3650 N 0 3 0 0 0 0 2.9720 4.8043 -6.5127 O 0 0 0 0 0 0 4.8697 5.5074 -7.2686 O 0 5 0 0 0 0 5.6830 7.7178 -5.9311 F 0 0 0 0 0 0 5.2531 7.2442 -1.4625 H 0 0 0 0 0 0 6.1187 8.3888 -3.4593 H 0 0 0 0 0 0 3.2464 4.3686 -3.9914 H 0 0 0 0 0 0 3.1599 4.0957 -1.7150 H 0 0 0 0 0 0 1.9988 6.5863 2.7976 H 0 0 0 0 0 0 -0.4476 5.7700 2.0467 H 0 0 0 0 0 0 0.4735 1.8414 -0.6000 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 26 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 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 22 1 0 0 0 12 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 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 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 3 23 1 25 -1 33 -1 M END > ZINC03900107 > 10_R_8_12_18_11 > 12_R_22_10_14_13 > 16_S_22_18_15_17 > 18_R_20_16_10_19 > 14.8642 > 6.13467e-05 > 1 > 10_R_8_12_18_11 > 12_R_22_10_14_13 > 16_S_22_18_15_17 > 18_R_20_16_10_19 > 10_R_8_12_18_11 > 12_R_22_10_14_13 > 16_S_22_18_15_17 > 18_R_20_16_10_19 > ZINC03900107-467 $$$$ ZINC03900440 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.5176 3.0982 -1.0150 C 0 0 0 0 0 0 -4.1662 2.7243 0.1715 C 0 0 0 0 0 0 -3.4491 2.0386 1.1675 C 0 0 0 0 0 0 -2.0789 1.7229 1.0135 C 0 0 0 0 0 0 -1.4162 2.0894 -0.2066 C 0 0 0 0 0 0 -2.1617 2.7734 -1.1992 C 0 0 0 0 0 0 0.0057 1.7214 -0.5720 C 0 0 0 0 0 0 0.2842 1.4415 -1.7423 O 0 0 0 0 0 0 0.9423 1.8328 0.3734 N 0 0 0 0 0 0 2.2908 1.4367 0.2474 C 0 0 0 0 0 0 2.7371 0.3605 1.0433 C 0 0 0 0 0 0 4.0764 -0.0855 0.9711 C 0 0 0 0 0 0 4.9688 0.5807 0.0988 C 0 0 0 0 0 0 4.5347 1.6756 -0.6734 C 0 0 0 0 0 0 3.2005 2.1170 -0.5987 C 0 0 0 0 0 0 2.7470 3.5156 -1.5103 Cl 0 0 0 0 0 0 4.5408 -1.2251 1.7880 N 0 3 0 0 0 0 3.7258 -1.8282 2.4761 O 0 0 0 0 0 0 5.7317 -1.5227 1.7347 O 0 5 0 0 0 0 -1.4279 1.0001 2.1660 C 0 0 0 0 0 0 -0.2891 1.3522 2.5471 O 0 0 0 0 0 0 -4.0598 3.6185 -1.7899 H 0 0 0 0 0 0 -5.2099 2.9548 0.3217 H 0 0 0 0 0 0 -3.9470 1.7437 2.0811 H 0 0 0 0 0 0 -1.6818 3.0435 -2.1292 H 0 0 0 0 0 0 0.5253 1.7939 1.3246 H 0 0 0 0 0 0 2.0360 -0.1283 1.7089 H 0 0 0 0 0 0 5.9971 0.2580 0.0279 H 0 0 0 0 0 0 5.2287 2.1904 -1.3205 H 0 0 0 0 0 0 -2.0733 0.1038 2.7465 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 M CHG 3 17 1 19 -1 30 -1 M END > ZINC03900440 > -14.8859 > 5.10757e-05 > 1 > ZINC03900440-468 $$$$ ZINC03900442 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.8601 7.7263 0.5881 C 0 0 0 0 0 0 2.7241 8.4607 0.9569 C 0 0 0 0 0 0 1.4927 7.8008 1.1085 C 0 0 0 0 0 0 1.3632 6.4060 0.9085 C 0 0 0 0 0 0 2.5201 5.6523 0.5063 C 0 0 0 0 0 0 3.7504 6.3432 0.3600 C 0 0 0 0 0 0 2.5336 4.1829 0.1305 C 0 0 0 0 0 0 3.3646 3.7627 -0.6825 O 0 0 0 0 0 0 1.7250 3.3460 0.7780 N 0 0 0 0 0 0 1.6147 1.9659 0.5144 C 0 0 0 0 0 0 2.5232 1.0546 1.1003 C 0 0 0 0 0 0 2.3952 -0.3228 0.8453 C 0 0 0 0 0 0 1.3632 -0.8112 0.0137 C 0 0 0 0 0 0 0.4560 0.1064 -0.5602 C 0 0 0 0 0 0 0.5753 1.4860 -0.3138 C 0 0 0 0 0 0 -0.5504 2.5575 -1.0674 Cl 0 0 0 0 0 0 1.2356 -2.2561 -0.2503 N 0 3 0 0 0 0 2.0411 -3.0153 0.2792 O 0 0 0 0 0 0 0.3318 -2.6344 -0.9884 O 0 5 0 0 0 0 3.7935 1.5854 2.1477 Cl 0 0 0 0 0 0 -0.0125 5.8330 1.1446 C 0 0 0 0 0 0 -0.1306 4.7575 1.7739 O 0 0 0 0 0 0 4.8111 8.2219 0.4646 H 0 0 0 0 0 0 2.7890 9.5252 1.1235 H 0 0 0 0 0 0 0.6153 8.3647 1.3945 H 0 0 0 0 0 0 4.6318 5.7998 0.0508 H 0 0 0 0 0 0 0.9452 3.8191 1.2806 H 0 0 0 0 0 0 3.0976 -1.0061 1.2992 H 0 0 0 0 0 0 -0.3414 -0.2422 -1.2000 H 0 0 0 0 0 0 -1.0028 6.4893 0.7620 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 21 22 2 0 0 0 21 30 1 0 0 0 M CHG 3 17 1 19 -1 30 -1 M END > ZINC03900442 > -35.3609 > 0.000137146 > 1 > ZINC03900442-469 $$$$ ZINC03901084 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.4525 1.2809 -1.5389 C 0 0 0 0 0 0 0.3098 2.4049 -1.9745 C 0 0 0 0 0 0 0.7087 3.2110 -0.9403 C 0 0 0 0 0 0 0.1866 2.5797 0.6029 S 0 0 0 0 0 0 -0.6070 1.2388 -0.1775 C 0 0 0 0 0 0 1.5162 4.3895 -1.0390 C 0 0 0 0 0 0 1.3672 5.6583 -0.5769 C 0 0 0 0 0 0 0.1471 6.1454 0.0849 C 0 0 0 0 0 0 -0.8909 5.5038 0.2392 O 0 0 0 0 0 0 0.1767 7.3988 0.5430 N 0 0 0 0 0 0 1.1753 8.2803 0.4292 C 0 0 0 0 0 0 1.0259 9.3949 0.9248 O 0 0 0 0 0 0 2.2917 7.8819 -0.2366 N 0 0 0 0 0 0 2.4587 6.6342 -0.7645 C 0 0 0 0 0 0 3.4929 6.3305 -1.3705 O 0 0 0 0 0 0 3.3448 8.8335 -0.3951 C 0 0 0 0 0 0 3.2775 9.8056 -1.4192 C 0 0 0 0 0 0 4.3184 10.7429 -1.5719 C 0 0 0 0 0 0 5.4369 10.7246 -0.7103 C 0 0 0 0 0 0 5.4987 9.7507 0.3104 C 0 0 0 0 0 0 4.4621 8.8098 0.4704 C 0 0 0 0 0 0 6.5469 11.7280 -0.8777 C 0 0 0 0 0 0 7.5201 11.6832 -0.0918 O 0 0 0 0 0 0 -0.8517 0.5534 -2.2309 H 0 0 0 0 0 0 0.5319 2.5830 -3.0167 H 0 0 0 0 0 0 -1.1340 0.5083 0.4183 H 0 0 0 0 0 0 2.4584 4.1671 -1.5201 H 0 0 0 0 0 0 -0.6483 7.7272 1.0167 H 0 0 0 0 0 0 2.4340 9.8439 -2.0910 H 0 0 0 0 0 0 4.2735 11.4896 -2.3519 H 0 0 0 0 0 0 6.3566 9.7381 0.9675 H 0 0 0 0 0 0 4.5368 8.0748 1.2569 H 0 0 0 0 0 0 6.4586 12.5728 -1.7970 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03901084 > -2.50032 > 0.000119617 > 1 > ZINC03901084-470 $$$$ ZINC03901464 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -0.0245 -0.0586 -0.0276 C 0 0 0 0 0 0 -0.0077 1.3506 0.0054 C 0 0 0 0 0 0 1.2155 2.0562 -0.0022 C 0 0 0 0 0 0 2.4242 1.3274 -0.0494 C 0 0 0 0 0 0 2.4126 -0.0818 -0.0825 C 0 0 0 0 0 0 1.1871 -0.7802 -0.0653 C 0 0 0 0 0 0 1.1725 -2.2949 -0.0911 C 0 0 0 0 0 0 1.1274 -2.8758 -1.8121 S 0 0 0 0 0 0 1.1557 -4.6152 -1.5398 C 0 0 0 0 0 0 1.1767 -5.2113 -0.3388 N 0 0 0 0 0 0 1.1993 -6.5962 -0.4366 N 0 0 0 0 0 0 1.1969 -6.9998 -1.7064 C 0 0 0 0 0 0 1.1646 -5.7223 -2.9076 S 0 0 0 0 0 0 1.2223 -8.3317 -2.0703 N 0 0 0 0 0 0 1.2310 3.5615 0.0386 C 0 0 0 0 0 0 0.1395 4.1732 0.0813 O 0 0 0 0 0 0 -0.9714 -0.5768 -0.0242 H 0 0 0 0 0 0 -0.9320 1.9101 0.0368 H 0 0 0 0 0 0 3.3594 1.8692 -0.0599 H 0 0 0 0 0 0 3.3486 -0.6177 -0.1216 H 0 0 0 0 0 0 2.0609 -2.6806 0.4104 H 0 0 0 0 0 0 0.3029 -2.6673 0.4517 H 0 0 0 0 0 0 1.4415 -9.0046 -1.3517 H 0 0 0 0 0 0 1.4718 -8.5818 -3.0141 H 0 0 0 0 0 0 2.3350 4.1519 0.0314 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC03901464 > -6.44596 > 0.000103138 > 1 > ZINC03901464-471 $$$$ ZINC03903802 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 1.4635 2.8819 0.2608 C 0 0 0 0 0 0 1.3229 1.4804 0.2762 C 0 0 0 0 0 0 0.0397 0.9004 0.2392 C 0 0 0 0 0 0 -1.1069 1.7199 0.1863 C 0 0 0 0 0 0 -0.9628 3.1227 0.1783 C 0 0 0 0 0 0 0.3200 3.7030 0.2135 C 0 0 0 0 0 0 -2.4909 1.0921 0.1070 C 0 0 0 0 0 0 -3.1104 0.7492 1.4753 C 0 0 2 0 0 0 -2.4618 0.0735 2.0312 H 0 0 0 0 0 0 -4.4454 0.0453 1.2627 C 0 0 0 0 0 0 -5.4507 0.6835 1.6592 O 0 0 0 0 0 0 -3.4041 1.9466 2.2470 N 0 0 2 0 0 0 -2.9611 1.9631 3.8920 S 0 0 0 0 0 0 -3.4697 3.2143 4.4748 O 0 0 0 0 0 0 -3.2845 0.6622 4.4952 O 0 0 0 0 0 0 -1.1820 2.1034 3.8105 C 0 0 0 0 0 0 -0.3807 0.9490 3.9108 C 0 0 0 0 0 0 1.0226 1.0720 3.8723 C 0 0 0 0 0 0 1.6141 2.3443 3.7383 C 0 0 0 0 0 0 0.8033 3.4969 3.6417 C 0 0 0 0 0 0 -0.5983 3.3763 3.6776 C 0 0 0 0 0 0 1.5237 5.0585 3.4786 Cl 0 0 0 0 0 0 2.9645 2.4512 3.7048 F 0 0 0 0 0 0 2.4469 3.3277 0.2942 H 0 0 0 0 0 0 2.1985 0.8494 0.3159 H 0 0 0 0 0 0 -0.0677 -0.1752 0.2443 H 0 0 0 0 0 0 -1.8419 3.7515 0.1478 H 0 0 0 0 0 0 0.4246 4.7781 0.2110 H 0 0 0 0 0 0 -3.1607 1.7550 -0.4428 H 0 0 0 0 0 0 -2.4220 0.1853 -0.4965 H 0 0 0 0 0 0 -4.4396 1.8144 2.2124 H 0 0 0 0 0 0 -0.8509 -0.0188 4.0134 H 0 0 0 0 0 0 1.6463 0.1939 3.9419 H 0 0 0 0 0 0 -1.2328 4.2464 3.5999 H 0 0 0 0 0 0 -4.4392 -1.0586 0.6833 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03903802 > 8_R_12_10_7_9 > -62.3117 > 4.63083e-05 > 1 > 8_R_12_10_7_9 > 12_R_13_8_31 > 8_R_12_10_7_9 > 12_R_13_8_31 > ZINC03903802-472 $$$$ ZINC03904094 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.1051 -4.4204 0.3381 C 0 0 0 0 0 0 4.5069 -3.4729 -0.6940 C 0 0 0 0 0 0 2.9772 -3.3159 -0.6893 C 0 0 2 0 0 0 2.4046 -3.4421 -2.0701 C 0 0 0 0 0 0 1.8718 -2.3399 -2.4696 N 0 0 0 0 0 0 1.9868 -1.3917 -1.5010 N 0 0 0 0 0 0 2.5842 -1.8858 -0.3972 C 0 0 0 0 0 0 2.7263 -1.3521 0.7087 O 0 0 0 0 0 0 1.4866 -0.0693 -1.6800 C 0 0 0 0 0 0 1.9296 0.9782 -0.9657 N 0 0 0 0 0 0 1.2788 2.1346 -1.3703 C 0 0 0 0 0 0 1.4645 3.4310 -0.8436 C 0 0 0 0 0 0 0.7442 4.5355 -1.3398 C 0 0 0 0 0 0 -0.1837 4.3598 -2.3844 C 0 0 0 0 0 0 -0.3904 3.0788 -2.9316 C 0 0 0 0 0 0 0.3342 1.9830 -2.4270 C 0 0 0 0 0 0 0.2746 0.2957 -2.9232 S 0 0 0 0 0 0 2.4292 -4.6934 -2.9178 C 0 0 0 0 0 0 2.0055 -5.9303 -2.1279 C 0 0 0 0 0 0 2.7642 -6.3024 -1.2051 O 0 0 0 0 0 0 5.2484 -2.8574 -1.4681 O 0 0 0 0 0 0 4.7256 -5.4298 0.1752 H 0 0 0 0 0 0 6.1908 -4.4394 0.2546 H 0 0 0 0 0 0 4.8315 -4.1032 1.3435 H 0 0 0 0 0 0 2.1772 3.5559 -0.0432 H 0 0 0 0 0 0 0.9054 5.5171 -0.9173 H 0 0 0 0 0 0 -0.7363 5.2080 -2.7652 H 0 0 0 0 0 0 -1.0976 2.9261 -3.7333 H 0 0 0 0 0 0 1.7844 -4.5829 -3.7895 H 0 0 0 0 0 0 3.4380 -4.8671 -3.2900 H 0 0 0 0 0 0 2.4979 -3.9957 0.0149 H 0 0 0 0 0 0 0.9333 -6.4801 -2.4537 O 0 5 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 21 2 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03904094 > 13.3993 > 5.3548e-05 > 1 > 3_S_7_2_4_31 > 3_S_7_2_4_31 > ZINC03904094-473 $$$$ ZINC03905070 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 3.1054 -3.4121 -3.7615 C 0 0 0 0 0 0 2.4673 -4.4044 -2.9963 C 0 0 0 0 0 0 1.5987 -4.0126 -1.9561 C 0 0 0 0 0 0 0.9360 -4.9734 -1.1600 C 0 0 0 0 0 0 0.0779 -4.5578 -0.1290 C 0 0 0 0 0 0 -0.1252 -3.1891 0.1153 C 0 0 0 0 0 0 0.5340 -2.2216 -0.6792 C 0 0 0 0 0 0 1.4020 -2.6241 -1.7220 C 0 0 0 0 0 0 2.0230 -1.6820 -2.4742 N 0 0 0 0 0 0 2.8516 -2.0648 -3.4601 C 0 0 0 0 0 0 0.3897 -0.8159 -0.4980 N 0 0 0 0 0 0 -0.3327 -0.1098 0.3834 C 0 0 0 0 0 0 -1.0720 -0.6040 1.2335 O 0 0 0 0 0 0 -0.2074 1.4001 0.2594 C 0 0 0 0 0 0 1.0129 1.9235 1.0411 C 0 0 0 0 0 0 1.2788 3.4020 0.7782 C 0 0 0 0 0 0 0.5653 3.9942 -0.0608 O 0 0 0 0 0 0 1.1902 -6.9578 -1.4670 Br 0 0 0 0 0 0 3.7798 -3.6729 -4.5648 H 0 0 0 0 0 0 2.6492 -5.4466 -3.2106 H 0 0 0 0 0 0 -0.4271 -5.2930 0.4810 H 0 0 0 0 0 0 -0.7886 -2.9081 0.9188 H 0 0 0 0 0 0 3.3237 -1.2737 -4.0252 H 0 0 0 0 0 0 0.9576 -0.2691 -1.1361 H 0 0 0 0 0 0 -0.1357 1.6700 -0.7953 H 0 0 0 0 0 0 -1.1152 1.8730 0.6350 H 0 0 0 0 0 0 0.8639 1.7877 2.1120 H 0 0 0 0 0 0 1.9148 1.3754 0.7703 H 0 0 0 0 0 0 2.2244 3.9103 1.4148 O 0 5 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03905070 > -62.8745 > 9.99894e-05 > 1 > ZINC03905070-474 $$$$ ZINC03906853 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -1.2213 -4.8057 2.0007 C 0 0 0 0 0 0 -1.4986 -5.1294 3.3440 C 0 0 0 0 0 0 -2.4672 -4.4059 4.0736 C 0 0 0 0 0 0 -3.1594 -3.3548 3.4330 C 0 0 0 0 0 0 -2.8852 -3.0274 2.0898 C 0 0 0 0 0 0 -1.9128 -3.7512 1.3684 C 0 0 0 0 0 0 -1.5863 -3.3721 -0.0681 C 0 0 0 0 0 0 -0.5690 -2.3050 -0.1489 N 0 0 0 0 0 0 -1.0050 -1.0076 -0.1521 C 0 0 0 0 0 0 -2.1842 -0.6566 -0.2524 O 0 0 0 0 0 0 0.0646 -0.0062 -0.0578 C 0 0 0 0 0 0 1.3718 -0.3263 0.0329 C 0 0 0 0 0 0 2.2618 0.7788 0.1290 C 0 0 0 0 0 0 1.5624 1.9646 0.1047 C 0 0 0 0 0 0 -0.1760 1.7154 -0.0329 S 0 0 0 0 0 0 1.6924 -1.6948 0.0214 N 0 0 0 0 0 0 2.6561 -1.9805 0.0989 H 0 0 0 0 0 0 0.7582 -2.6719 -0.0729 C 0 0 0 0 0 0 1.1440 -3.8392 -0.1158 O 0 0 0 0 0 0 -2.7533 -4.7463 5.5125 C 0 0 0 0 0 0 -3.6159 -4.0801 6.1284 O 0 0 0 0 0 0 -0.4677 -5.3659 1.4671 H 0 0 0 0 0 0 -0.9683 -5.9330 3.8349 H 0 0 0 0 0 0 -3.9006 -2.8012 3.9919 H 0 0 0 0 0 0 -3.4218 -2.2138 1.6243 H 0 0 0 0 0 0 -2.5111 -3.0866 -0.5726 H 0 0 0 0 0 0 -1.2603 -4.2647 -0.6049 H 0 0 0 0 0 0 3.3347 0.6790 0.2129 H 0 0 0 0 0 0 1.9520 2.9704 0.1674 H 0 0 0 0 0 0 -2.1159 -5.6816 6.0476 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03906853 > -8.17053 > 0.000132413 > 1 > ZINC03906853-475 $$$$ ZINC03911598 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.7700 -0.6758 -0.2826 C 0 0 0 0 0 0 0.4297 -0.2411 -0.2284 C 0 0 0 0 0 0 0.1357 1.1269 -0.0606 C 0 0 0 0 0 0 1.1914 2.0535 0.0502 C 0 0 0 0 0 0 2.5273 1.6283 -0.0025 C 0 0 0 0 0 0 2.8207 0.2574 -0.1687 C 0 0 0 0 0 0 3.6052 2.6645 0.1254 C 0 0 0 0 0 0 4.7876 2.3105 0.2197 O 0 0 0 0 0 0 3.2047 3.9744 0.1519 N 0 0 0 0 0 0 1.8929 4.3942 0.3021 C 0 0 0 0 0 0 1.3715 5.9514 0.6029 S 0 0 0 0 0 0 0.9411 3.4277 0.2235 N 0 0 0 0 0 0 -0.0159 3.7378 0.3031 H 0 0 0 0 0 0 4.2794 4.8975 0.1161 N 0 0 0 0 0 0 4.8052 5.2362 -1.0816 C 0 0 0 0 0 0 4.0078 5.7358 -2.1354 C 0 0 0 0 0 0 4.5907 6.0514 -3.3788 C 0 0 0 0 0 0 5.9754 5.8776 -3.5894 C 0 0 0 0 0 0 6.7703 5.3917 -2.5294 C 0 0 0 0 0 0 6.1918 5.0757 -1.2843 C 0 0 0 0 0 0 6.5946 6.2028 -4.9224 C 0 0 0 0 0 0 7.8276 6.0429 -5.0647 O 0 0 0 0 0 0 1.9946 -1.7246 -0.4150 H 0 0 0 0 0 0 -0.3731 -0.9582 -0.3188 H 0 0 0 0 0 0 -0.8933 1.4540 -0.0220 H 0 0 0 0 0 0 3.8490 -0.0746 -0.2141 H 0 0 0 0 0 0 5.0137 4.6013 0.7407 H 0 0 0 0 0 0 2.9477 5.8885 -2.0094 H 0 0 0 0 0 0 3.9826 6.4312 -4.1876 H 0 0 0 0 0 0 7.8308 5.2596 -2.6903 H 0 0 0 0 0 0 6.8281 4.6930 -0.5010 H 0 0 0 0 0 0 5.8543 6.6163 -5.8425 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC03911598 > 18.6506 > 0.0001407 > 1 > ZINC03911598-476 $$$$ ZINC03913450 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -7.2791 0.3864 0.5727 C 0 0 0 0 0 0 -7.5067 -0.6952 1.4457 C 0 0 0 0 0 0 -6.4817 -1.1270 2.3101 C 0 0 0 0 0 0 -5.2314 -0.4809 2.3026 C 0 0 0 0 0 0 -4.9996 0.6016 1.4293 C 0 0 0 0 0 0 -6.0287 1.0346 0.5649 C 0 0 0 0 0 0 -3.6453 1.2887 1.4200 C 0 0 0 0 0 0 -2.6275 0.6869 0.0105 S 0 0 0 0 0 0 -3.3747 1.0025 -1.2180 O 0 0 0 0 0 0 -2.2446 -0.7097 0.2605 O 0 0 0 0 0 0 -1.1636 1.7285 0.0304 C 0 0 0 0 0 0 -1.1738 2.8876 -0.7738 C 0 0 0 0 0 0 -0.0688 3.7598 -0.7646 C 0 0 0 0 0 0 1.0515 3.4820 0.0471 C 0 0 0 0 0 0 1.0574 2.3151 0.8418 C 0 0 0 0 0 0 -0.0489 1.4406 0.8518 C 0 0 0 0 0 0 -0.0304 0.2789 1.7425 N 0 3 0 0 0 0 0.8074 -0.5911 1.5338 O 0 0 0 0 0 0 -0.8134 0.2846 2.6870 O 0 5 0 0 0 0 2.2195 4.4255 0.0808 C 0 0 0 0 0 0 3.1792 4.1511 0.8326 O 0 0 0 0 0 0 -4.2606 -0.8925 3.1509 F 0 0 0 0 0 0 -8.0594 0.7145 -0.0988 H 0 0 0 0 0 0 -8.4633 -1.1964 1.4496 H 0 0 0 0 0 0 -6.6474 -1.9558 2.9816 H 0 0 0 0 0 0 -5.8561 1.8508 -0.1226 H 0 0 0 0 0 0 -3.1073 1.0915 2.3444 H 0 0 0 0 0 0 -3.7581 2.3650 1.3164 H 0 0 0 0 0 0 -2.0256 3.1089 -1.3999 H 0 0 0 0 0 0 -0.0667 4.6531 -1.3750 H 0 0 0 0 0 0 1.9155 2.1077 1.4665 H 0 0 0 0 0 0 2.1753 5.4521 -0.6307 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 3 17 1 19 -1 32 -1 M END > ZINC03913450 > -42.626 > 7.08676e-05 > 1 > ZINC03913450-477 $$$$ ZINC03913452 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.3847 1.9399 0.2828 C 0 0 0 0 0 0 2.5090 0.5385 0.2994 C 0 0 0 0 0 0 1.3568 -0.2691 0.2415 C 0 0 0 0 0 0 0.0740 0.3115 0.1602 C 0 0 0 0 0 0 -0.0505 1.7233 0.1261 C 0 0 0 0 0 0 1.1080 2.5286 0.2023 C 0 0 0 0 0 0 -1.6502 2.5547 0.0298 S 0 0 0 0 0 0 -2.4816 2.0336 1.1275 O 0 0 0 0 0 0 -1.4074 4.0057 -0.0299 O 0 0 0 0 0 0 -2.3911 2.0512 -1.5341 C 0 0 0 0 0 0 -3.4387 1.1056 -1.5073 C 0 0 0 0 0 0 -4.0421 0.6858 -2.7087 C 0 0 0 0 0 0 -3.6149 1.2163 -3.9445 C 0 0 0 0 0 0 -2.5848 2.1806 -3.9614 C 0 0 0 0 0 0 -1.9643 2.5992 -2.7666 C 0 0 0 0 0 0 -0.8808 3.5804 -2.8377 N 0 3 0 0 0 0 -1.1528 4.7126 -3.2202 O 0 0 0 0 0 0 0.2504 3.1923 -2.5667 O 0 5 0 0 0 0 -4.2409 0.7582 -5.2308 C 0 0 0 0 0 0 -3.8097 1.2385 -6.3014 O 0 0 0 0 0 0 -1.2846 -0.7535 0.1163 Cl 0 0 0 0 0 0 3.2649 2.5656 0.3263 H 0 0 0 0 0 0 3.4868 0.0821 0.3577 H 0 0 0 0 0 0 1.4532 -1.3449 0.2603 H 0 0 0 0 0 0 1.0141 3.6049 0.1832 H 0 0 0 0 0 0 -3.7776 0.6972 -0.5666 H 0 0 0 0 0 0 -4.8375 -0.0472 -2.6980 H 0 0 0 0 0 0 -2.2634 2.5906 -4.9090 H 0 0 0 0 0 0 -5.1570 -0.0904 -5.1800 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 M CHG 3 16 1 18 -1 29 -1 M END > ZINC03913452 > -10.7255 > 5.05744e-05 > 1 > ZINC03913452-478 $$$$ ZINC03913454 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.4015 -0.6533 0.2954 C 0 0 0 0 0 0 0.3057 0.7234 0.0069 C 0 0 0 0 0 0 1.3098 1.6040 0.4589 C 0 0 0 0 0 0 2.4151 1.1131 1.1830 C 0 0 0 0 0 0 2.5078 -0.2646 1.4684 C 0 0 0 0 0 0 1.5014 -1.1458 1.0253 C 0 0 0 0 0 0 1.5945 -2.4681 1.2966 F 0 0 0 0 0 0 1.2105 3.3587 0.0959 S 0 0 0 0 0 0 2.5384 3.7568 -0.3996 O 0 0 0 0 0 0 0.0304 3.5985 -0.7491 O 0 0 0 0 0 0 0.9669 4.1292 1.7024 C 0 0 0 0 0 0 2.1075 4.6162 2.3757 C 0 0 0 0 0 0 1.9767 5.2023 3.6490 C 0 0 0 0 0 0 0.7081 5.3092 4.2573 C 0 0 0 0 0 0 -0.4295 4.8313 3.5716 C 0 0 0 0 0 0 -0.3105 4.2301 2.3016 C 0 0 0 0 0 0 -1.5104 3.7011 1.6509 N 0 3 0 0 0 0 -1.5985 2.4833 1.5337 O 0 0 0 0 0 0 -2.3813 4.4967 1.3176 O 0 5 0 0 0 0 0.5680 5.9125 5.6255 C 0 0 0 0 0 0 -0.5728 5.9688 6.1326 O 0 0 0 0 0 0 -0.3677 -1.3324 -0.0409 H 0 0 0 0 0 0 -0.5356 1.1095 -0.5513 H 0 0 0 0 0 0 3.1862 1.7951 1.5116 H 0 0 0 0 0 0 3.3495 -0.6491 2.0253 H 0 0 0 0 0 0 3.0830 4.5439 1.9180 H 0 0 0 0 0 0 2.8449 5.5753 4.1758 H 0 0 0 0 0 0 -1.4002 4.9134 4.0413 H 0 0 0 0 0 0 1.5981 6.3196 6.2046 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 M CHG 3 17 1 19 -1 29 -1 M END > ZINC03913454 > -17.8424 > 0.000125948 > 1 > ZINC03913454-479 $$$$ ZINC03913589 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.9308 1.7773 -1.1803 C 0 0 0 0 0 0 -0.1596 1.0413 -0.6725 C 0 0 0 0 0 0 -1.1354 1.6660 0.1375 C 0 0 0 0 0 0 -1.0171 3.0415 0.4277 C 0 0 0 0 0 0 0.0786 3.7703 -0.0723 C 0 0 0 0 0 0 1.0503 3.1484 -0.8803 C 0 0 0 0 0 0 0.2065 5.5196 0.2672 S 0 0 0 0 0 0 -0.5963 5.7946 1.4689 O 0 0 0 0 0 0 1.6374 5.8598 0.2494 O 0 0 0 0 0 0 -0.6228 6.2850 -1.1838 C 0 0 0 0 0 0 -0.3981 7.7540 -1.2824 C 0 0 0 0 0 0 0.0691 8.7362 -0.4525 C 0 0 0 0 0 0 0.0061 9.9452 -1.2027 C 0 0 0 0 0 0 -0.4950 9.6243 -2.4341 C 0 0 0 0 0 0 -0.7456 8.2841 -2.4866 O 0 0 0 0 0 0 -0.7744 10.4766 -3.6115 C 0 0 0 0 0 0 -0.5365 11.7027 -3.5257 O 0 0 0 0 0 0 -2.3147 0.8663 0.6720 C 0 0 0 0 0 0 -1.9686 -0.4053 0.8759 F 0 0 0 0 0 0 -2.7499 1.3737 1.8251 F 0 0 0 0 0 0 -3.3057 0.9040 -0.2169 F 0 0 0 0 0 0 1.6732 1.2927 -1.7987 H 0 0 0 0 0 0 -0.2529 -0.0098 -0.9057 H 0 0 0 0 0 0 -1.7583 3.5386 1.0375 H 0 0 0 0 0 0 1.8810 3.7281 -1.2602 H 0 0 0 0 0 0 -0.2308 5.8108 -2.0803 H 0 0 0 0 0 0 -1.6869 6.0721 -1.1236 H 0 0 0 0 0 0 0.4155 8.6059 0.5626 H 0 0 0 0 0 0 0.2857 10.9454 -0.9082 H 0 0 0 0 0 0 -1.2365 9.9464 -4.6473 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M CHG 1 30 -1 M END > ZINC03913589 > 2.20515 > 7.85848e-05 > 1 > ZINC03913589-480 $$$$ ZINC03913625 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.0260 0.1572 -0.6835 C 0 0 0 0 0 0 0.1970 1.5417 -0.8311 C 0 0 0 0 0 0 1.3520 2.1325 -0.2798 C 0 0 0 0 0 0 2.2883 1.3419 0.4166 C 0 0 0 0 0 0 2.0692 -0.0430 0.5665 C 0 0 0 0 0 0 0.9072 -0.6274 0.0236 C 0 0 0 0 0 0 0.6470 -2.3920 0.1772 S 0 0 0 0 0 0 1.3784 -2.8402 1.3724 O 0 0 0 0 0 0 -0.8007 -2.6320 0.0724 O 0 0 0 0 0 0 1.4756 -3.0635 -1.3192 C 0 0 0 0 0 0 1.3948 -4.5473 -1.4214 C 0 0 0 0 0 0 0.8532 -5.5584 -0.6756 C 0 0 0 0 0 0 1.1539 -6.7634 -1.3725 C 0 0 0 0 0 0 1.8556 -6.4115 -2.4924 C 0 0 0 0 0 0 2.0054 -5.0557 -2.5263 O 0 0 0 0 0 0 2.4218 -7.2469 -3.5752 C 0 0 0 0 0 0 2.2648 -8.4872 -3.5106 O 0 0 0 0 0 0 1.6668 4.1152 -0.4901 Br 0 0 0 0 0 0 -0.9090 -0.3072 -1.1003 H 0 0 0 0 0 0 -0.5159 2.1526 -1.3656 H 0 0 0 0 0 0 3.1726 1.8001 0.8349 H 0 0 0 0 0 0 2.7793 -0.6596 1.1000 H 0 0 0 0 0 0 1.0108 -2.6146 -2.1933 H 0 0 0 0 0 0 2.5186 -2.7586 -1.2937 H 0 0 0 0 0 0 0.3101 -5.4500 0.2522 H 0 0 0 0 0 0 0.9026 -7.7810 -1.1142 H 0 0 0 0 0 0 3.0349 -6.6890 -4.5135 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC03913625 > 9.27883 > 8.17508e-05 > 1 > ZINC03913625-481 $$$$ ZINC03913626 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -7.5074 -0.1300 1.1218 C 0 0 0 0 0 0 -6.5766 -1.1089 0.7413 C 0 0 0 0 0 0 -5.1956 -0.9175 0.9512 C 0 0 0 0 0 0 -4.7274 0.2749 1.5811 C 0 0 0 0 0 0 -5.6785 1.2807 1.9198 C 0 0 0 0 0 0 -7.0533 1.0651 1.6997 C 0 0 0 0 0 0 -5.2471 2.8279 2.5610 Cl 0 0 0 0 0 0 -2.9599 0.5829 1.8976 S 0 0 0 0 0 0 -2.1886 -0.6558 1.7202 O 0 0 0 0 0 0 -2.8334 1.2731 3.1909 O 0 0 0 0 0 0 -2.4853 1.7497 0.5527 C 0 0 0 0 0 0 -1.0358 2.0930 0.5475 C 0 0 0 0 0 0 0.0442 1.8259 1.3436 C 0 0 0 0 0 0 1.1506 2.4876 0.7380 C 0 0 0 0 0 0 0.6766 3.1132 -0.3821 C 0 0 0 0 0 0 -0.6615 2.8745 -0.5022 O 0 0 0 0 0 0 1.3746 3.9435 -1.3897 C 0 0 0 0 0 0 2.6022 4.1436 -1.2463 O 0 0 0 0 0 0 -4.1773 -2.1881 0.3708 Cl 0 0 0 0 0 0 -8.5632 -0.2867 0.9522 H 0 0 0 0 0 0 -6.9209 -2.0196 0.2717 H 0 0 0 0 0 0 -7.7632 1.8348 1.9683 H 0 0 0 0 0 0 -3.0698 2.6594 0.6627 H 0 0 0 0 0 0 -2.7420 1.2883 -0.3976 H 0 0 0 0 0 0 0.0422 1.2307 2.2454 H 0 0 0 0 0 0 2.1813 2.5222 1.0567 H 0 0 0 0 0 0 0.7189 4.4158 -2.3462 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 24 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC03913626 > 27.8346 > 0.000143176 > 1 > ZINC03913626-482 $$$$ ZINC03921219 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 0.2060 10.2302 0.0537 C 0 0 0 0 0 0 0.3899 11.6273 0.0596 C 0 0 0 0 0 0 -0.7260 12.4842 0.0736 C 0 0 0 0 0 0 -2.0258 11.9446 0.0818 C 0 0 0 0 0 0 -2.2105 10.5474 0.0760 C 0 0 0 0 0 0 -1.0970 9.6785 0.0619 C 0 0 0 0 0 0 -1.3195 8.2237 0.0561 C 0 0 0 0 0 0 -0.3463 7.3848 0.0433 N 0 0 0 0 0 0 -0.6678 6.0984 0.0392 N 0 0 0 0 0 0 -1.6180 5.7589 0.0454 H 0 0 0 0 0 0 0.2923 5.0971 0.0256 C 0 0 0 0 0 0 -0.0369 3.8127 0.0214 N 0 0 0 0 0 0 1.0916 2.9769 0.0072 C 0 0 0 0 0 0 2.2740 3.6757 0.0010 C 0 0 0 0 0 0 2.0300 5.3988 0.0125 S 0 0 0 0 0 0 1.0441 1.4822 -0.0006 C 0 0 0 0 0 0 2.1291 0.8547 -0.0132 O 0 0 0 0 0 0 -0.4649 14.4863 0.0820 Br 0 0 0 0 0 0 1.0714 9.5818 0.0429 H 0 0 0 0 0 0 1.3871 12.0416 0.0533 H 0 0 0 0 0 0 -2.8797 12.6054 0.0926 H 0 0 0 0 0 0 -3.2135 10.1456 0.0824 H 0 0 0 0 0 0 -2.3518 7.8683 0.0630 H 0 0 0 0 0 0 3.2523 3.2225 -0.0098 H 0 0 0 0 0 0 -0.0579 0.8897 0.0055 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC03921219 > 9.54876 > 0.000168617 > 1 > ZINC03921219-483 $$$$ ZINC03921221 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.5638 5.1745 0.0097 C 0 0 0 0 0 0 2.4487 3.7592 0.0038 O 0 0 0 0 0 0 1.1841 3.2127 0.0081 C 0 0 0 0 0 0 1.0961 1.8068 0.0018 C 0 0 0 0 0 0 -0.1557 1.1608 0.0055 C 0 0 0 0 0 0 -1.3484 1.9137 0.0156 C 0 0 0 0 0 0 -1.2653 3.3244 0.0220 C 0 0 0 0 0 0 -0.0132 3.9700 0.0182 C 0 0 0 0 0 0 -2.6439 1.2152 0.0193 C 0 0 0 0 0 0 -3.7618 1.8494 0.0286 N 0 0 0 0 0 0 -4.8659 1.1148 0.0310 N 0 0 0 0 0 0 -4.8657 0.1058 0.0256 H 0 0 0 0 0 0 -6.1310 1.6842 0.0407 C 0 0 0 0 0 0 -7.2319 0.9449 0.0426 N 0 0 0 0 0 0 -8.3967 1.7296 0.0529 C 0 0 0 0 0 0 -8.1329 3.0775 0.0587 C 0 0 0 0 0 0 -6.4273 3.4230 0.0516 S 0 0 0 0 0 0 -9.7903 1.1865 0.0573 C 0 0 0 0 0 0 -10.7436 2.0004 0.0667 O 0 0 0 0 0 0 2.1043 5.6154 -0.8760 H 0 0 0 0 0 0 2.1141 5.6071 0.9044 H 0 0 0 0 0 0 3.6184 5.4496 0.0052 H 0 0 0 0 0 0 2.0015 1.2183 -0.0060 H 0 0 0 0 0 0 -0.1939 0.0812 0.0005 H 0 0 0 0 0 0 -2.1675 3.9202 0.0298 H 0 0 0 0 0 0 -0.0033 5.0487 0.0234 H 0 0 0 0 0 0 -2.6309 0.1237 0.0138 H 0 0 0 0 0 0 -8.8867 3.8484 0.0668 H 0 0 0 0 0 0 -9.9819 -0.0499 0.0517 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03921221 > 12.3262 > 0.000162178 > 1 > ZINC03921221-484 $$$$ ZINC03928535 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.3718 1.1792 -3.0085 C 0 0 0 0 0 0 -1.7011 0.7201 -1.8581 C 0 0 0 0 0 0 -0.7403 1.5391 -1.2287 C 0 0 0 0 0 0 -0.4617 2.8184 -1.7553 C 0 0 0 0 0 0 -1.1282 3.2880 -2.9073 C 0 0 0 0 0 0 -2.0848 2.4570 -3.5303 C 0 0 0 0 0 0 -0.8224 4.6551 -3.4586 C 0 0 0 0 0 0 0.0316 5.3596 -2.8733 O 0 0 0 0 0 0 -0.0153 1.0716 0.0205 C 0 0 0 0 0 0 -0.6929 1.4867 1.2551 N 0 0 0 0 0 0 -0.2715 2.7002 1.8335 C 0 0 0 0 0 0 -0.8598 3.2109 2.9253 C 0 0 0 0 0 0 -1.9643 2.4815 3.5026 C 0 0 0 0 0 0 -2.3876 1.3199 2.9600 C 0 0 0 0 0 0 -1.7310 0.7560 1.7647 C 0 0 0 0 0 0 -2.0732 -0.3226 1.2746 O 0 0 0 0 0 0 -3.4185 0.6544 3.5073 O 0 0 0 0 0 0 -0.3236 4.6970 3.6155 Cl 0 0 0 0 0 0 -3.1094 0.5571 -3.4920 H 0 0 0 0 0 0 -1.9323 -0.2558 -1.4564 H 0 0 0 0 0 0 0.2662 3.4637 -1.2842 H 0 0 0 0 0 0 -2.5952 2.8185 -4.4117 H 0 0 0 0 0 0 0.0884 -0.0144 -0.0129 H 0 0 0 0 0 0 1.0074 1.4499 -0.0033 H 0 0 0 0 0 0 0.5424 3.1937 1.3210 H 0 0 0 0 0 0 -2.4500 2.8903 4.3757 H 0 0 0 0 0 0 -3.7459 1.1664 4.2274 H 0 0 0 0 0 0 -1.4308 5.0419 -4.4817 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC03928535 > 20.9492 > 0.000140109 > 1 > ZINC03928535-485 $$$$ ZINC03932598 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.1458 -3.0053 -0.7812 C 0 0 0 0 0 0 0.0320 -4.4055 -0.8870 C 0 0 0 0 0 0 -1.1022 -5.0771 -0.3762 C 0 0 0 0 0 0 -2.1211 -4.3139 0.2388 C 0 0 0 0 0 0 -2.0052 -2.9137 0.3443 C 0 0 0 0 0 0 -0.8681 -2.2477 -0.1563 C 0 0 0 0 0 0 -0.7921 -0.7823 -0.0272 C 0 0 0 0 0 0 0.2367 0.0037 0.3609 C 0 0 0 0 0 0 1.5489 -0.4194 0.8847 C 0 0 0 0 0 0 1.9512 -1.5664 1.0829 O 0 0 0 0 0 0 2.5319 1.0071 1.2526 S 0 0 0 0 0 0 1.1562 2.0218 0.7350 C 0 0 0 0 0 0 0.1256 1.3912 0.3383 N 0 0 0 0 0 0 1.2162 3.8140 0.7713 S 0 0 0 0 0 0 -0.4261 4.2944 0.1470 C 0 0 0 0 0 0 -0.7486 5.7789 0.0236 C 0 0 0 0 0 0 0.1514 6.6034 0.2951 O 0 0 0 0 0 0 -1.2218 -6.5458 -0.4856 N 0 3 0 0 0 0 -2.2214 -7.0832 -0.0180 O 0 0 0 0 0 0 -0.3185 -7.1630 -1.0418 O 0 5 0 0 0 0 1.0200 -2.5150 -1.1847 H 0 0 0 0 0 0 0.8243 -4.9645 -1.3631 H 0 0 0 0 0 0 -2.9991 -4.8031 0.6352 H 0 0 0 0 0 0 -2.7937 -2.3480 0.8205 H 0 0 0 0 0 0 -1.6801 -0.2660 -0.3635 H 0 0 0 0 0 0 -0.5618 3.8545 -0.8399 H 0 0 0 0 0 0 -1.1827 3.8524 0.7938 H 0 0 0 0 0 0 -1.9067 6.0666 -0.3487 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 3 18 1 20 -1 28 -1 M END > ZINC03932598 > 14.9299 > 0.000102163 > 1 > ZINC03932598-486 $$$$ ZINC03933581 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.5772 -5.3726 5.8925 C 0 0 0 0 0 0 3.3662 -3.9998 6.1299 C 0 0 0 0 0 0 2.5733 -3.2512 5.2406 C 0 0 0 0 0 0 1.9988 -3.8826 4.1249 C 0 0 0 0 0 0 2.1964 -5.2693 3.8563 C 0 0 0 0 0 0 2.9983 -5.9972 4.7671 C 0 0 0 0 0 0 1.4891 -5.5957 2.6485 C 0 0 0 0 0 0 0.8795 -4.4444 2.2202 C 0 0 0 0 0 0 1.1977 -3.4185 3.1074 N 0 0 0 0 0 0 0.9025 -2.4316 2.9688 H 0 0 0 0 0 0 0.0341 -4.1432 1.0490 C 0 0 0 0 0 0 0.0312 -4.8503 0.0424 O 0 0 0 0 0 0 -0.7019 -3.0451 1.1811 N 0 0 0 0 0 0 -1.1402 -2.1307 0.1382 C 0 0 2 0 0 0 -0.3537 -2.0412 -0.6127 H 0 0 0 0 0 0 -1.3722 -0.7350 0.7911 C 0 0 0 0 0 0 -0.1937 -0.2244 1.6286 C 0 0 0 0 0 0 0.1757 -0.9401 2.5943 O 0 0 0 0 0 0 -2.4396 -2.6330 -0.5145 C 0 0 0 0 0 0 -3.5661 -2.2618 -0.1777 O 0 0 0 0 0 0 -2.2850 -3.6863 -1.6124 C 0 0 0 0 0 0 -3.3281 -3.6936 -2.4489 F 0 0 0 0 0 0 4.1870 -5.9475 6.5743 H 0 0 0 0 0 0 3.8112 -3.5194 6.9894 H 0 0 0 0 0 0 2.3990 -2.1965 5.3989 H 0 0 0 0 0 0 3.1668 -7.0475 4.5895 H 0 0 0 0 0 0 1.4428 -6.5606 2.1682 H 0 0 0 0 0 0 -0.5550 -2.5556 2.0631 H 0 0 0 0 0 0 -2.2356 -0.7564 1.4569 H 0 0 0 0 0 0 -1.6004 0.0036 0.0221 H 0 0 0 0 0 0 -1.3800 -3.5056 -2.1904 H 0 0 0 0 0 0 -2.2135 -4.6738 -1.1588 H 0 0 0 0 0 0 0.3437 0.8401 1.2684 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 21 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC03933581 > 14_R_13_19_16_15 > -64.0671 > 6.77814e-05 > 1 > 14_R_13_19_16_15 > 14_R_13_19_16_15 > ZINC03933581-487 $$$$ ZINC03935831 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.4046 1.6966 -0.5873 C 0 0 0 0 0 0 1.6881 2.1901 -0.8920 C 0 0 0 0 0 0 2.8242 1.3901 -0.6615 C 0 0 0 0 0 0 2.6799 0.0938 -0.1246 C 0 0 0 0 0 0 1.3933 -0.3989 0.1779 C 0 0 0 0 0 0 0.2576 0.4019 -0.0527 C 0 0 0 0 0 0 3.9031 -0.7705 0.1166 C 0 0 0 0 0 0 4.2730 -1.6061 -1.1154 C 0 0 0 0 0 0 5.4765 -2.4518 -0.8814 C 0 0 0 0 0 0 5.4058 -3.6755 -0.3469 N 0 0 0 0 0 0 6.6576 -4.2581 -0.2086 N 0 0 0 0 0 0 7.6468 -3.4595 -0.6377 C 0 0 0 0 0 0 7.1045 -1.8777 -1.1969 S 0 0 0 0 0 0 9.0836 -3.8640 -0.5584 C 0 0 0 0 0 0 9.6450 -3.9574 -1.9765 C 0 0 0 0 0 0 10.2219 -2.6367 -2.5571 C 0 0 0 0 0 0 10.7671 -1.8707 -1.7275 O 0 0 0 0 0 0 9.6743 -5.0435 -2.5694 O 0 0 0 0 0 0 -0.4663 2.3101 -0.7656 H 0 0 0 0 0 0 1.8032 3.1818 -1.3047 H 0 0 0 0 0 0 3.8062 1.7733 -0.9011 H 0 0 0 0 0 0 1.2742 -1.3930 0.5848 H 0 0 0 0 0 0 -0.7262 0.0209 0.1792 H 0 0 0 0 0 0 4.7428 -0.1341 0.3993 H 0 0 0 0 0 0 3.7197 -1.4281 0.9676 H 0 0 0 0 0 0 3.4423 -2.2534 -1.3979 H 0 0 0 0 0 0 4.4690 -0.9563 -1.9687 H 0 0 0 0 0 0 9.6392 -3.1306 0.0246 H 0 0 0 0 0 0 9.1725 -4.8303 -0.0660 H 0 0 0 0 0 0 10.0413 -2.4273 -3.7782 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 18 2 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03935831 > 18.6925 > 0.000137595 > 1 > ZINC03935831-488 $$$$ ZINC03937004 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 -0.3260 -0.1999 -2.4906 C 0 0 0 0 0 0 0.0641 -0.3506 -3.8408 C 0 0 0 0 0 0 1.4202 -0.6003 -4.1033 C 0 0 0 0 0 0 2.3499 -0.6920 -3.0873 C 0 0 0 0 0 0 1.9866 -0.5438 -1.7391 C 0 0 0 0 0 0 0.6234 -0.3001 -1.4381 C 0 0 0 0 0 0 0.1772 -0.1443 0.0132 C 0 0 1 0 0 0 0.9403 -0.6118 0.6364 H 0 0 0 0 0 0 0.1134 1.3701 0.3220 C 0 0 0 0 0 0 -0.8822 2.0172 -0.0777 O 0 0 0 0 0 0 -1.0803 -0.7993 0.2280 O 0 0 0 0 0 0 -1.5518 -0.9781 1.5118 C 0 0 0 0 0 0 -2.8660 -1.5092 1.6223 C 0 0 0 0 0 0 -3.4740 -1.7424 2.8790 C 0 0 0 0 0 0 -2.7124 -1.4305 4.0142 C 0 0 0 0 0 0 -1.4373 -0.9262 3.9244 C 0 0 0 0 0 0 -0.8120 -0.6783 2.6923 C 0 0 0 0 0 0 -0.9485 -0.7175 5.3092 C 0 0 0 0 0 0 0.1597 -0.3205 5.6573 O 0 0 0 0 0 0 -1.9601 -1.0930 6.1116 N 0 0 0 0 0 0 -3.0462 -1.5334 5.4549 C 0 0 0 0 0 0 -4.0971 -1.9501 5.9379 O 0 0 0 0 0 0 3.5776 -0.9316 -3.6157 O 0 0 0 0 0 0 3.3955 -0.9618 -5.0068 C 0 0 0 0 0 0 2.0350 -0.7779 -5.3008 O 0 0 0 0 0 0 -1.3557 0.0169 -2.2418 H 0 0 0 0 0 0 -0.6546 -0.2651 -4.6407 H 0 0 0 0 0 0 2.7247 -0.6012 -0.9532 H 0 0 0 0 0 0 -3.4139 -1.7226 0.7166 H 0 0 0 0 0 0 -4.4777 -2.1318 2.9634 H 0 0 0 0 0 0 0.1816 -0.2523 2.6735 H 0 0 0 0 0 0 -1.8996 -1.0518 7.1102 H 0 0 0 0 0 0 3.9768 -0.1606 -5.4641 H 0 0 0 0 0 0 3.7286 -1.9231 -5.3980 H 0 0 0 0 0 0 1.0623 1.8471 0.9854 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 25 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 2 0 0 0 9 35 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 33 1 0 0 0 24 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC03937004 > 7_S_11_9_6_8 > 40.9896 > 6.962e-05 > 1 > 7_S_11_9_6_8 > 7_S_11_9_6_8 > ZINC03937004-489 $$$$ ZINC03954211 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -6.5952 -0.2920 -1.9520 C 0 0 0 0 0 0 -6.0881 -1.4998 -1.4008 C 0 0 0 0 0 0 -4.7363 -1.5963 -0.9888 C 0 0 0 0 0 0 -3.9372 -0.4524 -1.1527 C 0 0 0 0 0 0 -4.4256 0.7100 -1.6835 C 0 0 0 0 0 0 -5.7602 0.8422 -2.1020 C 0 0 0 0 0 0 -3.3117 1.6907 -1.7000 C 0 0 0 0 0 0 -3.4297 2.8539 -2.0951 O 0 0 0 0 0 0 -2.2360 1.0704 -1.1479 N 0 0 0 0 0 0 -2.5076 -0.2238 -0.8238 C 0 0 0 0 0 0 -1.7924 -1.0758 -0.2863 O 0 0 0 0 0 0 -0.8931 1.6928 -1.2097 C 0 0 1 0 0 0 -1.0081 2.7778 -1.2187 H 0 0 0 0 0 0 0.0499 1.3485 -0.0222 C 0 0 0 0 0 0 -0.5180 1.5600 1.3499 C 0 0 0 0 0 0 -0.8946 0.6087 2.2740 C 0 0 0 0 0 0 -1.3749 1.2952 3.3773 N 0 0 0 0 0 0 -1.7385 0.8938 4.2278 H 0 0 0 0 0 0 -1.2741 2.5944 3.0970 C 0 0 0 0 0 0 -0.7648 2.8249 1.8965 N 0 0 0 0 0 0 -0.2373 1.3135 -2.5471 C 0 0 0 0 0 0 -0.8558 0.5267 -3.3011 O 0 0 0 0 0 0 -7.6271 -0.2383 -2.2664 H 0 0 0 0 0 0 -6.7379 -2.3566 -1.3002 H 0 0 0 0 0 0 -4.3233 -2.5044 -0.5735 H 0 0 0 0 0 0 -6.1177 1.7708 -2.5236 H 0 0 0 0 0 0 0.3869 0.3150 -0.1056 H 0 0 0 0 0 0 0.9560 1.9501 -0.1044 H 0 0 0 0 0 0 -0.8621 -0.4689 2.2013 H 0 0 0 0 0 0 -1.5751 3.3824 3.7724 H 0 0 0 0 0 0 0.8806 1.8119 -2.7885 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03954211 > 12_S_9_21_14_13 > -13.4514 > 0.000118521 > 1 > 12_S_9_21_14_13 > 12_S_9_21_14_13 > ZINC03954211-490 $$$$ ZINC03954211 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -6.6095 -0.4001 -2.1978 C 0 0 0 0 0 0 -6.1291 -1.5797 -1.5675 C 0 0 0 0 0 0 -4.8145 -1.6379 -1.0433 C 0 0 0 0 0 0 -4.0237 -0.4849 -1.1818 C 0 0 0 0 0 0 -4.4871 0.6515 -1.7888 C 0 0 0 0 0 0 -5.7852 0.7454 -2.3170 C 0 0 0 0 0 0 -3.3941 1.6530 -1.7416 C 0 0 0 0 0 0 -3.4960 2.8199 -2.1231 O 0 0 0 0 0 0 -2.3495 1.0647 -1.1017 N 0 0 0 0 0 0 -2.6341 -0.2135 -0.7401 C 0 0 0 0 0 0 -1.9609 -0.9876 -0.0521 O 0 0 0 0 0 0 -1.0125 1.7031 -1.1122 C 0 0 1 0 0 0 -1.1463 2.7794 -0.9953 H 0 0 0 0 0 0 -0.0116 1.2244 -0.0381 C 0 0 0 0 0 0 -0.4499 1.4972 1.3691 C 0 0 0 0 0 0 -0.7941 0.6394 2.3953 C 0 0 0 0 0 0 -1.1450 1.4293 3.4828 N 0 0 0 0 0 0 -1.4565 1.0948 4.3850 H 0 0 0 0 0 0 -1.0146 2.7012 3.1022 C 0 0 0 0 0 0 -0.3655 1.5091 -2.4746 C 0 0 0 0 0 0 -0.7775 0.5571 -3.1682 O 0 0 0 0 0 0 -7.6131 -0.3783 -2.5980 H 0 0 0 0 0 0 -6.7721 -2.4451 -1.4943 H 0 0 0 0 0 0 -4.4275 -2.5276 -0.5673 H 0 0 0 0 0 0 -6.1268 1.6510 -2.7986 H 0 0 0 0 0 0 0.2252 0.1672 -0.1644 H 0 0 0 0 0 0 0.9429 1.7339 -0.1855 H 0 0 0 0 0 0 -0.8286 -0.4420 2.4321 H 0 0 0 0 0 0 -1.2286 3.5549 3.7332 H 0 0 0 0 0 0 0.5760 2.2825 -2.7298 O 0 5 0 0 0 0 -0.5934 2.7907 1.8435 N 0 3 0 0 0 0 -0.4267 3.6291 1.2952 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 31 2 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 31 32 1 0 0 0 M CHG 2 30 -1 31 1 M END > ZINC03954211 > 12_S_9_20_14_13 > -49.9879 > 0.00016397 > 1 > 12_S_9_20_14_13 > 12_S_9_20_14_13 > ZINC03954211-491 $$$$ ZINC03960602 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -2.5827 0.9018 8.0398 C 0 0 0 0 0 0 -1.1880 1.0735 8.0524 C 0 0 0 0 0 0 -0.6269 2.2774 7.5896 C 0 0 0 0 0 0 -1.4492 3.3210 7.1059 C 0 0 0 0 0 0 -2.8688 3.1592 7.1037 C 0 0 0 0 0 0 -3.4105 1.9390 7.5705 C 0 0 0 0 0 0 -3.8211 4.2297 6.6090 C 0 0 0 0 0 0 -3.3538 5.3374 6.2498 O 0 0 0 0 0 0 -0.8776 4.4534 6.6525 N 0 0 0 0 0 0 0.4591 4.6242 5.5848 S 0 0 0 0 0 0 1.6691 4.1985 6.3035 O 0 0 0 0 0 0 0.3570 5.9237 4.9082 O 0 0 0 0 0 0 0.1620 3.4034 4.4029 N 0 0 0 0 0 0 -0.9653 3.1228 3.7204 C 0 0 0 0 0 0 -2.0194 4.0540 3.6014 C 0 0 0 0 0 0 -3.2034 3.7095 2.9248 C 0 0 0 0 0 0 -3.3357 2.4387 2.3350 C 0 0 0 0 0 0 -2.2807 1.5057 2.4256 C 0 0 0 0 0 0 -1.1008 1.8554 3.1161 C 0 0 0 0 0 0 -2.3879 0.1298 1.7858 C 0 0 0 0 0 0 -2.0623 -0.8129 2.6708 F 0 0 0 0 0 0 -1.5390 0.0563 0.7603 F 0 0 0 0 0 0 -3.6180 -0.1203 1.3344 F 0 0 0 0 0 0 -3.0237 -0.0185 8.3925 H 0 0 0 0 0 0 -0.5478 0.2858 8.4189 H 0 0 0 0 0 0 0.4454 2.3986 7.6140 H 0 0 0 0 0 0 -4.4835 1.8081 7.5647 H 0 0 0 0 0 0 -1.6458 5.1076 6.4305 H 0 0 0 0 0 0 0.8717 2.6933 4.4165 H 0 0 0 0 0 0 -1.9595 5.0312 4.0617 H 0 0 0 0 0 0 -4.0168 4.4206 2.8902 H 0 0 0 0 0 0 -4.2527 2.1814 1.8264 H 0 0 0 0 0 0 -0.3094 1.1251 3.1872 H 0 0 0 0 0 0 -5.0450 3.9763 6.5537 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 23 1 0 0 0 M CHG 1 34 -1 M END > ZINC03960602 > -26.8674 > 0.000109383 > 1 > ZINC03960602-492 $$$$ ZINC03984555 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.6238 5.0058 -0.8622 C 0 0 0 0 0 0 -2.3274 3.6717 -1.1951 C 0 0 0 0 0 0 -1.0614 3.1364 -0.8913 C 0 0 0 0 0 0 -0.0860 3.9294 -0.2454 C 0 0 0 0 0 0 -0.3747 5.2851 0.0753 C 0 0 0 0 0 0 -1.6518 5.8079 -0.2343 C 0 0 0 0 0 0 0.6490 6.1895 0.6950 C 0 0 0 0 0 0 0.3454 7.2787 1.1900 O 0 0 0 0 0 0 2.0686 5.6179 0.7949 C 0 0 0 0 0 0 2.0489 4.1265 1.1306 C 0 0 1 0 0 0 1.2391 3.3390 0.0913 C 0 0 0 0 0 0 1.6063 2.2241 -0.2885 O 0 0 0 0 0 0 3.6916 3.4458 1.4188 Cl 0 0 0 0 0 0 3.1985 6.2114 0.6657 N 0 0 0 0 0 0 3.3166 7.5948 0.1906 C 0 0 1 0 0 0 2.7082 8.2669 0.7973 H 0 0 0 0 0 0 4.7879 8.0483 0.3299 C 0 0 0 0 0 0 5.3376 8.0485 1.7274 C 0 0 0 0 0 0 5.6686 6.9644 2.5135 C 0 0 0 0 0 0 6.1362 7.4697 3.7154 N 0 0 0 0 0 0 6.4507 6.9379 4.5117 H 0 0 0 0 0 0 6.0824 8.7981 3.6210 C 0 0 0 0 0 0 5.6184 9.2151 2.4526 N 0 0 0 0 0 0 2.8483 7.7641 -1.2842 C 0 0 0 0 0 0 2.3376 6.7720 -1.8585 O 0 0 0 0 0 0 -3.5890 5.4245 -1.1068 H 0 0 0 0 0 0 -3.0668 3.0615 -1.6928 H 0 0 0 0 0 0 -0.8383 2.1118 -1.1558 H 0 0 0 0 0 0 -1.8783 6.8425 -0.0132 H 0 0 0 0 0 0 1.5189 4.0194 2.0744 H 0 0 0 0 0 0 5.4207 7.4117 -0.2885 H 0 0 0 0 0 0 4.9009 9.0561 -0.0725 H 0 0 0 0 0 0 5.5839 5.9110 2.2894 H 0 0 0 0 0 0 6.3848 9.4710 4.4103 H 0 0 0 0 0 0 2.9652 8.8966 -1.7944 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 34 1 0 0 0 24 25 2 0 0 0 24 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03984555 > 15_S_14_24_17_16 > 29.3597 > 0.000143338 > 1 > 10_S_13_11_9_30 > 15_S_14_24_17_16 > 10_S_13_11_9_30 > 15_S_14_24_17_16 > ZINC03984555-493 $$$$ ZINC03984555 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.6787 5.3312 -0.1827 C 0 0 0 0 0 0 -2.6920 4.0972 0.4902 C 0 0 0 0 0 0 -1.4801 3.4434 0.7786 C 0 0 0 0 0 0 -0.2449 4.0130 0.3913 C 0 0 0 0 0 0 -0.2261 5.2671 -0.2728 C 0 0 0 0 0 0 -1.4534 5.9130 -0.5584 C 0 0 0 0 0 0 1.0488 5.9447 -0.6560 C 0 0 0 0 0 0 1.0560 7.0261 -1.2571 O 0 0 0 0 0 0 2.3615 5.2519 -0.3120 C 0 0 0 0 0 0 2.2828 3.7404 -0.0256 C 0 0 1 0 0 0 1.0149 3.2877 0.7060 C 0 0 0 0 0 0 1.0475 2.2785 1.4108 O 0 0 0 0 0 0 2.4718 2.8794 -1.5849 Cl 0 0 0 0 0 0 3.4666 5.9100 -0.3526 N 0 0 0 0 0 0 4.7704 5.3425 -0.0024 C 0 0 1 0 0 0 4.9524 4.4213 -0.5581 H 0 0 0 0 0 0 5.8530 6.3687 -0.3765 C 0 0 0 0 0 0 5.8494 6.7276 -1.8347 C 0 0 0 0 0 0 4.9978 7.5503 -2.5464 C 0 0 0 0 0 0 5.3960 7.4983 -3.8754 N 0 0 0 0 0 0 4.9446 7.9737 -4.6453 H 0 0 0 0 0 0 6.4286 6.6576 -3.9405 C 0 0 0 0 0 0 4.9257 5.0063 1.4970 C 0 0 0 0 0 0 3.9009 5.0397 2.2121 O 0 0 0 0 0 0 -3.6081 5.8373 -0.4013 H 0 0 0 0 0 0 -3.6304 3.6519 0.7889 H 0 0 0 0 0 0 -1.5016 2.4948 1.2987 H 0 0 0 0 0 0 -1.4619 6.8713 -1.0598 H 0 0 0 0 0 0 3.1053 3.4223 0.6079 H 0 0 0 0 0 0 5.6978 7.2784 0.2063 H 0 0 0 0 0 0 6.8455 6.0078 -0.1021 H 0 0 0 0 0 0 4.1455 8.1334 -2.2204 H 0 0 0 0 0 0 6.9393 6.3877 -4.8564 H 0 0 0 0 0 0 6.0684 4.6652 1.8577 O 0 5 0 0 0 0 6.7453 6.1778 -2.7398 N 0 3 0 0 0 0 7.4641 5.5012 -2.5101 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 11 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 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 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 35 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 33 1 0 0 0 22 35 2 0 0 0 23 24 2 0 0 0 23 34 1 0 0 0 35 36 1 0 0 0 M CHG 2 34 -1 35 1 M END > ZINC03984555 > 15_S_14_23_17_16 > 11.5023 > 6.36624e-05 > 1 > 10_S_13_11_9_29 > 15_S_14_23_17_16 > 10_S_13_11_9_29 > 15_S_14_23_17_16 > ZINC03984555-494 $$$$ ZINC03984555 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.6766 4.9104 -0.8840 C 0 0 0 0 0 0 -2.3584 3.5787 -1.2067 C 0 0 0 0 0 0 -1.0855 3.0648 -0.8958 C 0 0 0 0 0 0 -0.1252 3.8772 -0.2519 C 0 0 0 0 0 0 -0.4354 5.2316 0.0571 C 0 0 0 0 0 0 -1.7194 5.7327 -0.2597 C 0 0 0 0 0 0 0.5738 6.1557 0.6689 C 0 0 0 0 0 0 0.2782 7.2680 1.1152 O 0 0 0 0 0 0 1.9943 5.5974 0.8180 C 0 0 0 0 0 0 1.9841 4.1046 1.1507 C 0 0 1 0 0 0 1.2078 3.3096 0.0916 C 0 0 0 0 0 0 1.6158 2.2168 -0.3054 O 0 0 0 0 0 0 3.6356 3.4598 1.4739 Cl 0 0 0 0 0 0 3.1235 6.2120 0.7466 N 0 0 0 0 0 0 3.2450 7.5955 0.2674 C 0 0 1 0 0 0 2.6705 8.2756 0.8980 H 0 0 0 0 0 0 4.7267 7.9937 0.3290 C 0 0 0 0 0 0 5.2879 7.9531 1.7182 C 0 0 0 0 0 0 5.8137 6.8977 2.4365 C 0 0 0 0 0 0 6.1444 7.3863 3.6938 N 0 0 0 0 0 0 6.5329 6.8463 4.4551 H 0 0 0 0 0 0 5.7966 8.6736 3.7163 C 0 0 0 0 0 0 2.7753 7.8171 -1.1896 C 0 0 0 0 0 0 2.3166 6.8380 -1.8176 O 0 0 0 0 0 0 -3.6491 5.3098 -1.1336 H 0 0 0 0 0 0 -3.0879 2.9533 -1.7011 H 0 0 0 0 0 0 -0.8478 2.0411 -1.1521 H 0 0 0 0 0 0 -1.9665 6.7643 -0.0469 H 0 0 0 0 0 0 1.4326 3.9829 2.0809 H 0 0 0 0 0 0 5.3036 7.3161 -0.3031 H 0 0 0 0 0 0 4.8852 8.9909 -0.0852 H 0 0 0 0 0 0 5.9558 5.8601 2.1624 H 0 0 0 0 0 0 5.9037 9.3209 4.5777 H 0 0 0 0 0 0 2.9008 8.9796 -1.6225 O 0 5 0 0 0 0 5.2865 9.0622 2.5502 N 0 3 0 0 0 0 4.9096 9.9707 2.3034 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 11 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 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 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 35 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 33 1 0 0 0 22 35 2 0 0 0 23 24 2 0 0 0 23 34 1 0 0 0 35 36 1 0 0 0 M CHG 2 34 -1 35 1 M END > ZINC03984555 > 15_S_14_23_17_16 > 17.3568 > 0.000109512 > 1 > 10_S_13_11_9_29 > 15_S_14_23_17_16 > 10_S_13_11_9_29 > 15_S_14_23_17_16 > ZINC03984555-495 $$$$ ZINC03984555 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.6697 5.3115 -0.1187 C 0 0 0 0 0 0 -2.6535 4.0704 0.5412 C 0 0 0 0 0 0 -1.4278 3.4263 0.7914 C 0 0 0 0 0 0 -0.2089 4.0129 0.3788 C 0 0 0 0 0 0 -0.2191 5.2751 -0.2703 C 0 0 0 0 0 0 -1.4601 5.9105 -0.5179 C 0 0 0 0 0 0 1.0417 5.9754 -0.6693 C 0 0 0 0 0 0 1.0139 7.0753 -1.2348 O 0 0 0 0 0 0 2.3622 5.2858 -0.3566 C 0 0 0 0 0 0 2.2941 3.7617 -0.1431 C 0 0 1 0 0 0 1.0677 3.2952 0.6449 C 0 0 0 0 0 0 1.1264 2.2727 1.3311 O 0 0 0 0 0 0 2.3548 2.9631 -1.7464 Cl 0 0 0 0 0 0 3.4546 5.9557 -0.3299 N 0 0 0 0 0 0 4.7447 5.3755 0.0418 C 0 0 1 0 0 0 4.9290 4.4539 -0.5125 H 0 0 0 0 0 0 5.8328 6.3895 -0.3672 C 0 0 0 0 0 0 5.8404 6.7102 -1.8417 C 0 0 0 0 0 0 5.0443 7.5515 -2.5854 C 0 0 0 0 0 0 5.4204 7.4721 -3.9346 N 0 0 0 0 0 0 7.3510 5.3609 -2.5061 H 0 0 0 0 0 0 6.3917 6.5646 -3.9490 C 0 0 0 0 0 0 6.6738 6.0732 -2.7403 N 0 0 0 0 0 0 4.8291 5.0123 1.5559 C 0 0 0 0 0 0 3.7589 4.9993 2.2108 O 0 0 0 0 0 0 -3.6082 5.8113 -0.3095 H 0 0 0 0 0 0 -3.5788 3.6118 0.8583 H 0 0 0 0 0 0 -1.4236 2.4715 1.2999 H 0 0 0 0 0 0 -1.4879 6.8744 -1.0079 H 0 0 0 0 0 0 3.1567 3.4110 0.4157 H 0 0 0 0 0 0 5.6854 7.3141 0.1931 H 0 0 0 0 0 0 6.8168 6.0211 -0.0726 H 0 0 0 0 0 0 4.2351 8.1822 -2.2430 H 0 0 0 0 0 0 6.8976 6.2505 -4.8505 H 0 0 0 0 0 0 5.9396 4.6493 1.9939 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 22 2 0 0 0 21 23 1 0 0 0 22 34 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03984555 > 15_S_14_24_17_16 > 35.2823 > 9.63438e-05 > 1 > 10_S_13_11_9_30 > 15_S_14_24_17_16 > 10_S_13_11_9_30 > 15_S_14_24_17_16 > ZINC03984555-496 $$$$ ZINC03984555 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.6484 4.9513 -0.8083 C 0 0 0 0 0 0 -2.3447 3.6151 -1.1262 C 0 0 0 0 0 0 -1.0694 3.0960 -0.8339 C 0 0 0 0 0 0 -0.0917 3.9072 -0.2146 C 0 0 0 0 0 0 -0.3879 5.2647 0.0907 C 0 0 0 0 0 0 -1.6745 5.7713 -0.2072 C 0 0 0 0 0 0 0.6364 6.1875 0.6820 C 0 0 0 0 0 0 0.3288 7.2828 1.1621 O 0 0 0 0 0 0 2.0617 5.6286 0.7729 C 0 0 0 0 0 0 2.0626 4.1412 1.1261 C 0 0 1 0 0 0 1.2440 3.3336 0.1095 C 0 0 0 0 0 0 1.6164 2.2183 -0.2638 O 0 0 0 0 0 0 3.7183 3.4809 1.3911 Cl 0 0 0 0 0 0 3.1843 6.2288 0.6269 N 0 0 0 0 0 0 3.2852 7.6048 0.1359 C 0 0 1 0 0 0 2.6726 8.2768 0.7380 H 0 0 0 0 0 0 4.7567 8.0371 0.3006 C 0 0 0 0 0 0 5.2632 7.9432 1.7182 C 0 0 0 0 0 0 5.8407 6.8978 2.4005 C 0 0 0 0 0 0 6.0916 7.2903 3.7240 N 0 0 0 0 0 0 4.6683 9.8543 2.4461 H 0 0 0 0 0 0 5.6214 8.5324 3.7889 C 0 0 0 0 0 0 5.1102 8.9651 2.6341 N 0 0 0 0 0 0 2.8066 7.7649 -1.3414 C 0 0 0 0 0 0 2.2842 6.7714 -1.9034 O 0 0 0 0 0 0 -3.6212 5.3574 -1.0440 H 0 0 0 0 0 0 -3.0859 2.9908 -1.6032 H 0 0 0 0 0 0 -0.8408 2.0696 -1.0867 H 0 0 0 0 0 0 -1.9074 6.8068 0.0024 H 0 0 0 0 0 0 1.5510 4.0397 2.0807 H 0 0 0 0 0 0 5.3821 7.4120 -0.3386 H 0 0 0 0 0 0 4.8886 9.0571 -0.0642 H 0 0 0 0 0 0 6.0711 5.9071 2.0341 H 0 0 0 0 0 0 5.6419 9.1295 4.6891 H 0 0 0 0 0 0 2.9187 8.8973 -1.8557 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 22 2 0 0 0 21 23 1 0 0 0 22 34 1 0 0 0 22 23 1 0 0 0 24 25 2 0 0 0 24 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03984555 > 15_S_14_24_17_16 > 43.9235 > 8.69888e-05 > 1 > 10_S_13_11_9_30 > 15_S_14_24_17_16 > 10_S_13_11_9_30 > 15_S_14_24_17_16 > ZINC03984555-497 $$$$ ZINC03984555 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.7276 5.4737 0.2649 C 0 0 0 0 0 0 -2.6903 4.1536 0.7464 C 0 0 0 0 0 0 -1.4636 3.4677 0.8140 C 0 0 0 0 0 0 -0.2655 4.0918 0.3955 C 0 0 0 0 0 0 -0.2953 5.4307 -0.0738 C 0 0 0 0 0 0 -1.5375 6.1078 -0.1387 C 0 0 0 0 0 0 0.9468 6.1653 -0.4702 C 0 0 0 0 0 0 0.8925 7.3238 -0.8971 O 0 0 0 0 0 0 2.2760 5.4311 -0.3419 C 0 0 0 0 0 0 2.1950 3.8928 -0.3235 C 0 0 1 0 0 0 1.0104 3.3300 0.4659 C 0 0 0 0 0 0 1.0929 2.2165 0.9884 O 0 0 0 0 0 0 2.1642 3.3147 -2.0199 Cl 0 0 0 0 0 0 3.3858 6.0749 -0.3112 N 0 0 0 0 0 0 4.6852 5.4372 -0.0842 C 0 0 1 0 0 0 4.8240 4.5847 -0.7503 H 0 0 0 0 0 0 5.8024 6.4632 -0.3931 C 0 0 0 0 0 0 6.0399 6.7456 -1.8506 C 0 0 0 0 0 0 5.3574 6.2722 -2.9536 C 0 0 0 0 0 0 5.9617 6.8305 -4.0679 N 0 0 0 0 0 0 5.6990 6.6896 -5.0308 H 0 0 0 0 0 0 6.9551 7.5990 -3.6228 C 0 0 0 0 0 0 7.0594 7.5953 -2.3025 N 0 0 0 0 0 0 4.8353 4.8671 1.3528 C 0 0 0 0 0 0 3.8142 4.8442 2.0802 O 0 0 0 0 0 0 -3.6663 6.0061 0.2154 H 0 0 0 0 0 0 -3.5996 3.6665 1.0670 H 0 0 0 0 0 0 -1.4432 2.4524 1.1867 H 0 0 0 0 0 0 -1.5804 7.1303 -0.4890 H 0 0 0 0 0 0 3.0795 3.4636 0.1374 H 0 0 0 0 0 0 5.5999 7.4019 0.1223 H 0 0 0 0 0 0 6.7521 6.1045 0.0062 H 0 0 0 0 0 0 4.5097 5.6057 -3.0032 H 0 0 0 0 0 0 7.6097 8.1693 -4.2660 H 0 0 0 0 0 0 5.9276 4.3376 1.6369 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 30 1 0 0 0 11 12 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 24 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 23 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 2 0 0 0 22 34 1 0 0 0 24 25 2 0 0 0 24 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC03984555 > 15_S_14_24_17_16 > 18.8371 > 0.000187965 > 1 > 10_S_13_11_9_30 > 15_S_14_24_17_16 > 10_S_13_11_9_30 > 15_S_14_24_17_16 > ZINC03984555-498 $$$$ ZINC03991574 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -9.5633 5.0021 0.6390 C 0 0 0 0 0 0 -8.7888 3.8122 0.7841 C 0 0 0 0 0 0 -7.4857 3.9604 0.3834 C 0 0 0 0 0 0 -7.1937 5.5835 -0.2103 S 0 0 0 0 0 0 -8.8427 6.0458 0.1186 C 0 0 0 0 0 0 -6.3842 2.9712 0.3615 C 0 0 0 0 0 0 -6.6519 1.7775 0.4831 O 0 0 0 0 0 0 -5.1395 3.4730 0.2701 N 0 0 0 0 0 0 -3.8820 2.8119 0.2133 C 0 0 0 0 0 0 -3.7215 1.4178 0.0308 C 0 0 0 0 0 0 -2.4321 0.8526 -0.0301 C 0 0 0 0 0 0 -1.2786 1.6609 0.0837 C 0 0 0 0 0 0 -1.4442 3.0546 0.2617 C 0 0 0 0 0 0 -2.7319 3.6207 0.3231 C 0 0 0 0 0 0 0.0735 1.0269 0.0117 C 0 0 0 0 0 0 0.2297 -0.1878 -0.1331 O 0 0 0 0 0 0 1.2783 1.9577 0.1233 C 0 0 0 0 0 0 2.6469 1.2605 0.0234 C 0 0 0 0 0 0 3.7777 2.2762 0.1368 C 0 0 0 0 0 0 3.4731 3.4809 0.2871 O 0 0 0 0 0 0 -10.6072 5.0451 0.9155 H 0 0 0 0 0 0 -9.1976 2.8901 1.1724 H 0 0 0 0 0 0 -9.1756 7.0511 -0.0978 H 0 0 0 0 0 0 -5.0979 4.4783 0.2497 H 0 0 0 0 0 0 -4.5685 0.7572 -0.0721 H 0 0 0 0 0 0 -2.3296 -0.2147 -0.1692 H 0 0 0 0 0 0 -0.5896 3.7105 0.3530 H 0 0 0 0 0 0 -2.8206 4.6885 0.4589 H 0 0 0 0 0 0 1.2101 2.7100 -0.6623 H 0 0 0 0 0 0 1.2224 2.4876 1.0739 H 0 0 0 0 0 0 2.7658 0.5228 0.8164 H 0 0 0 0 0 0 2.7483 0.7377 -0.9271 H 0 0 0 0 0 0 4.9386 1.8241 0.0694 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC03991574 > -9.80799 > 0.000117548 > 1 > ZINC03991574-499 $$$$ ZINC03995547 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.3810 3.3383 0.1242 C 0 0 0 0 0 0 -2.5901 4.0515 -0.0065 C 0 0 0 0 0 0 -3.8066 3.3456 -0.0802 C 0 0 0 0 0 0 -3.8250 1.9381 -0.0307 C 0 0 0 0 0 0 -2.6121 1.2321 0.1001 C 0 0 0 0 0 0 -1.3834 1.9259 0.1861 C 0 0 0 0 0 0 -0.0932 1.1688 0.3502 C 0 0 0 0 0 0 -0.1375 -0.0798 0.4139 O 0 0 0 0 0 0 -5.3517 4.2470 -0.1418 S 0 0 0 0 0 0 -5.1039 5.5709 -0.7376 O 0 0 0 0 0 0 -6.3897 3.3666 -0.7045 O 0 0 0 0 0 0 -5.7269 4.4867 1.5929 C 0 0 0 0 0 0 -6.3985 3.4729 2.3048 C 0 0 0 0 0 0 -6.6697 3.6439 3.6772 C 0 0 0 0 0 0 -6.2676 4.8277 4.3305 C 0 0 0 0 0 0 -5.5941 5.8380 3.6155 C 0 0 0 0 0 0 -5.3179 5.6674 2.2440 C 0 0 0 0 0 0 -6.5249 5.0033 5.6568 O 0 0 0 0 0 0 -0.4377 3.8631 0.1871 H 0 0 0 0 0 0 -2.5866 5.1305 -0.0428 H 0 0 0 0 0 0 -4.7625 1.4057 -0.0865 H 0 0 0 0 0 0 -2.6072 0.1518 0.1440 H 0 0 0 0 0 0 -6.6988 2.5707 1.7914 H 0 0 0 0 0 0 -7.1841 2.8611 4.2145 H 0 0 0 0 0 0 -5.2837 6.7418 4.1196 H 0 0 0 0 0 0 -4.7969 6.4337 1.6883 H 0 0 0 0 0 0 -6.8961 4.2421 6.0748 H 0 0 0 0 0 0 0.9741 1.8164 0.4274 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC03995547 > 9.8704 > 0.000160194 > 1 > ZINC03995547-500 $$$$ ZINC03997515 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.7986 0.2564 -0.6631 C 0 0 0 0 0 0 -0.0914 -0.0389 -0.1214 S 0 0 0 0 0 0 0.3103 1.0345 0.8000 O 0 0 0 0 0 0 0.0521 -1.4477 0.2749 O 0 0 0 0 0 0 0.8587 0.1577 -1.5408 N 0 0 0 0 0 0 2.1965 0.2556 -1.6603 C 0 0 0 0 0 0 3.0409 -0.0167 -0.5588 C 0 0 0 0 0 0 4.4407 0.0624 -0.6852 C 0 0 0 0 0 0 5.0160 0.4079 -1.9211 C 0 0 0 0 0 0 4.1855 0.6798 -3.0238 C 0 0 0 0 0 0 2.7815 0.6197 -2.8992 C 0 0 0 0 0 0 2.0183 0.8867 -4.0070 O 0 0 0 0 0 0 1.5186 2.1386 -4.1378 C 0 0 0 0 0 0 2.4117 3.2137 -4.4369 C 0 0 0 0 0 0 1.7611 4.4146 -4.5589 C 0 0 0 0 0 0 0.0382 4.2351 -4.3196 S 0 0 0 0 0 0 0.2013 2.5137 -4.0542 C 0 0 0 0 0 0 -1.0204 1.7334 -3.7743 C 0 0 0 0 0 0 -0.8899 0.5069 -3.5598 O 0 0 0 0 0 0 -1.8756 1.2667 -1.0655 H 0 0 0 0 0 0 -2.0355 -0.4338 -1.4719 H 0 0 0 0 0 0 -2.4780 0.1249 0.1710 H 0 0 0 0 0 0 0.2980 0.2770 -2.4059 H 0 0 0 0 0 0 2.6197 -0.2962 0.3956 H 0 0 0 0 0 0 5.0676 -0.1502 0.1677 H 0 0 0 0 0 0 6.0894 0.4610 -2.0248 H 0 0 0 0 0 0 4.6209 0.9367 -3.9770 H 0 0 0 0 0 0 3.4750 3.0683 -4.5464 H 0 0 0 0 0 0 2.1723 5.3879 -4.7720 H 0 0 0 0 0 0 -2.1296 2.3025 -3.6867 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03997515 > -61.4158 > 0.000187223 > 1 > ZINC03997515-501 $$$$ ZINC03998941 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 6.3676 0.7560 -0.0544 C 0 0 0 0 0 0 5.6481 1.8951 -0.4603 C 0 0 0 0 0 0 4.2403 1.8883 -0.4337 C 0 0 0 0 0 0 3.5339 0.7406 0.0024 C 0 0 0 0 0 0 4.2695 -0.3995 0.4086 C 0 0 0 0 0 0 5.6772 -0.3910 0.3791 C 0 0 0 0 0 0 2.1009 0.7335 0.0308 N 0 0 0 0 0 0 1.3434 -0.2591 -0.4747 C 0 0 0 0 0 0 1.7403 -1.2824 -1.0411 O 0 0 0 0 0 0 -0.0969 0.0780 -0.2185 C 0 0 0 0 0 0 -0.1307 1.4555 0.4029 C 0 0 1 0 0 0 1.3551 1.7112 0.5737 C 0 0 0 0 0 0 1.7816 2.7128 1.1556 O 0 0 0 0 0 0 -0.8318 2.6546 -0.7266 Cl 0 0 0 0 0 0 -1.0920 -0.6880 -0.4555 N 0 0 0 0 0 0 -2.4334 -0.2583 -0.0757 C 0 0 0 0 0 0 -3.4305 -1.4255 -0.1720 C 0 0 0 0 0 0 -4.8312 -1.0330 0.3137 C 0 0 0 0 0 0 -4.9869 0.1019 0.8186 O 0 0 0 0 0 0 7.4476 0.7613 -0.0766 H 0 0 0 0 0 0 6.1750 2.7774 -0.7928 H 0 0 0 0 0 0 3.7091 2.7755 -0.7487 H 0 0 0 0 0 0 3.7614 -1.2940 0.7414 H 0 0 0 0 0 0 6.2261 -1.2685 0.6880 H 0 0 0 0 0 0 -0.6587 1.4775 1.3556 H 0 0 0 0 0 0 -2.4550 0.1224 0.9478 H 0 0 0 0 0 0 -2.7817 0.5480 -0.7244 H 0 0 0 0 0 0 -3.5104 -1.7779 -1.1997 H 0 0 0 0 0 0 -3.0950 -2.2672 0.4324 H 0 0 0 0 0 0 -5.7273 -1.8928 0.1817 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 15 2 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03998941 > 45.1023 > 9.8059e-05 > 1 > 11_S_14_12_10_25 > 11_S_14_12_10_25 > ZINC03998941-502 $$$$ ZINC04002301 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.4703 0.6593 0.6943 C 0 0 0 0 0 0 2.2638 2.0421 0.8550 C 0 0 0 0 0 0 0.9562 2.5627 0.8116 C 0 0 0 0 0 0 -0.1462 1.7094 0.6050 C 0 0 0 0 0 0 0.0581 0.3189 0.4327 C 0 0 0 0 0 0 1.3720 -0.1962 0.4855 C 0 0 0 0 0 0 -0.9885 -0.5016 0.2247 N 0 0 0 0 0 0 -1.4576 -1.3458 1.3236 C 0 0 0 0 0 0 -1.0724 -2.8207 1.2155 C 0 0 0 0 0 0 0.1361 -3.0843 1.0347 O 0 0 0 0 0 0 -1.6699 -0.7944 -1.3418 S 0 0 0 0 0 0 -3.0846 -1.1455 -1.1412 O 0 0 0 0 0 0 -1.3138 0.3845 -2.1505 O 0 0 0 0 0 0 -0.7644 -2.1997 -1.9979 C 0 0 0 0 0 0 0.5189 -1.9961 -2.5428 C 0 0 0 0 0 0 1.2329 -3.0888 -3.0756 C 0 0 0 0 0 0 0.6623 -4.3776 -3.0611 C 0 0 0 0 0 0 -0.6219 -4.5772 -2.5167 C 0 0 0 0 0 0 -1.3410 -3.4852 -1.9896 C 0 0 0 0 0 0 1.3481 -5.4226 -3.5829 F 0 0 0 0 0 0 -1.7333 2.3986 0.5923 Cl 0 0 0 0 0 0 3.4672 0.2455 0.7327 H 0 0 0 0 0 0 3.1047 2.7002 1.0164 H 0 0 0 0 0 0 0.7901 3.6211 0.9412 H 0 0 0 0 0 0 1.5417 -1.2564 0.3622 H 0 0 0 0 0 0 -1.0792 -0.9786 2.2765 H 0 0 0 0 0 0 -2.5436 -1.2756 1.3822 H 0 0 0 0 0 0 0.9436 -1.0037 -2.5356 H 0 0 0 0 0 0 2.2197 -2.9443 -3.4871 H 0 0 0 0 0 0 -1.0487 -5.5676 -2.4819 H 0 0 0 0 0 0 -2.3100 -3.6300 -1.5325 H 0 0 0 0 0 0 -1.9933 -3.6620 1.2516 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC04002301 > -33.5688 > 6.85054e-05 > 1 > ZINC04002301-503 $$$$ ZINC04002306 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.2372 2.1865 -0.1670 C 0 0 0 0 0 0 -0.2418 1.9674 -1.4697 C 0 0 0 0 0 0 -0.7493 3.0666 -2.1832 C 0 0 0 0 0 0 -0.7744 4.3214 -1.6977 N 0 0 0 0 0 0 -0.3284 4.5265 -0.4378 C 0 0 0 0 0 0 0.2125 3.4909 0.3454 C 0 0 0 0 0 0 -0.3738 5.7879 0.0191 N 0 0 0 0 0 0 -1.5739 6.2319 0.7188 C 0 0 0 0 0 0 -2.0544 5.2998 1.8276 C 0 0 0 0 0 0 -1.2624 5.0719 2.7672 O 0 0 0 0 0 0 0.9048 6.9318 -0.1373 S 0 0 0 0 0 0 0.2975 8.1812 -0.6280 O 0 0 0 0 0 0 1.6802 6.9072 1.1127 O 0 0 0 0 0 0 1.9104 6.2369 -1.4481 C 0 0 0 0 0 0 2.9817 5.3805 -1.1260 C 0 0 0 0 0 0 3.7548 4.8124 -2.1590 C 0 0 0 0 0 0 3.4528 5.1019 -3.5055 C 0 0 0 0 0 0 2.3792 5.9589 -3.8227 C 0 0 0 0 0 0 1.6045 6.5286 -2.7918 C 0 0 0 0 0 0 4.3979 4.4037 -4.7680 Cl 0 0 0 0 0 0 0.6120 1.3705 0.4324 H 0 0 0 0 0 0 -0.2469 0.9787 -1.9013 H 0 0 0 0 0 0 -1.1324 2.9362 -3.1844 H 0 0 0 0 0 0 0.5310 3.7029 1.3584 H 0 0 0 0 0 0 -1.4015 7.2062 1.1739 H 0 0 0 0 0 0 -2.3739 6.3613 -0.0088 H 0 0 0 0 0 0 3.1900 5.1594 -0.0887 H 0 0 0 0 0 0 4.5738 4.1510 -1.9185 H 0 0 0 0 0 0 2.1442 6.1729 -4.8547 H 0 0 0 0 0 0 0.7660 7.1726 -3.0152 H 0 0 0 0 0 0 -3.1842 4.7859 1.6874 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 31 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC04002306 > -79.9951 > 0.000152036 > 1 > ZINC04002306-504 $$$$ ZINC04005672 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -3.4023 -2.5862 0.4853 C 0 0 0 0 0 0 -2.6674 -2.6325 1.6865 C 0 0 0 0 0 0 -2.0581 -1.4638 2.1855 C 0 0 0 0 0 0 -2.1899 -0.2423 1.4890 C 0 0 0 0 0 0 -2.9409 -0.1984 0.2963 C 0 0 0 0 0 0 -3.5345 -1.3687 -0.2101 C 0 0 0 0 0 0 -1.5578 0.9206 1.9842 N 0 0 0 0 0 0 -0.5190 1.5836 1.4460 C 0 0 0 0 0 0 -0.1434 2.6114 2.2216 N 0 0 0 0 0 0 -1.0134 2.6126 3.3082 N 0 0 0 0 0 0 -1.8466 1.5859 3.1111 C 0 0 0 0 0 0 -3.1865 1.1465 4.2485 S 0 0 0 0 0 0 0.1519 1.1910 0.1641 C 0 0 0 0 0 0 -0.7568 1.4532 -0.8851 O 0 0 0 0 0 0 -0.2921 0.9830 -2.1468 C 0 0 0 0 0 0 -1.3965 1.0238 -3.2084 C 0 0 0 0 0 0 -2.5745 0.8177 -2.8380 O 0 0 0 0 0 0 -3.8572 -3.4814 0.0874 H 0 0 0 0 0 0 -2.5625 -3.5662 2.2184 H 0 0 0 0 0 0 -1.4863 -1.5065 3.1005 H 0 0 0 0 0 0 -3.0430 0.7222 -0.2646 H 0 0 0 0 0 0 -4.0716 -1.3168 -1.1477 H 0 0 0 0 0 0 -3.0752 2.2677 4.9644 H 0 0 0 0 0 0 0.4137 0.1329 0.2094 H 0 0 0 0 0 0 1.0688 1.7664 0.0308 H 0 0 0 0 0 0 0.5569 1.5825 -2.4771 H 0 0 0 0 0 0 0.0415 -0.0525 -2.0726 H 0 0 0 0 0 0 -1.0318 1.2183 -4.3885 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC04005672 > 21.984 > 6.9319e-05 > 1 > ZINC04005672-505 $$$$ ZINC04005828 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.5113 0.0545 -4.6008 C 0 0 0 0 0 0 2.3188 0.4111 -5.2630 C 0 0 0 0 0 0 1.1180 0.4671 -4.5306 C 0 0 0 0 0 0 1.0899 0.1603 -3.1630 C 0 0 0 0 0 0 2.2845 -0.2000 -2.4939 C 0 0 0 0 0 0 3.4936 -0.2460 -3.2214 C 0 0 0 0 0 0 2.3385 -0.5647 -0.7285 S 0 0 0 0 0 0 3.6635 -1.0992 -0.3737 O 0 0 0 0 0 0 1.1211 -1.2845 -0.3163 O 0 0 0 0 0 0 2.2584 0.9938 -0.0041 N 0 0 0 0 0 0 1.1835 1.8008 -0.0006 C 0 0 0 0 0 0 0.0645 1.4307 0.7757 C 0 0 0 0 0 0 -1.0921 2.2298 0.7887 C 0 0 0 0 0 0 -1.1356 3.4104 0.0276 C 0 0 0 0 0 0 -0.0223 3.7933 -0.7399 C 0 0 0 0 0 0 1.1498 3.0041 -0.7676 C 0 0 0 0 0 0 2.3050 3.4592 -1.6291 C 0 0 0 0 0 0 3.3557 2.7743 -1.6309 O 0 0 0 0 0 0 -2.5615 4.3827 0.0350 Cl 0 0 0 0 0 0 -0.1059 0.2594 -2.5720 N 0 0 0 0 0 0 -1.1214 0.7972 -3.7987 S 0 0 0 0 0 0 -0.0396 0.8296 -5.0885 N 0 0 0 0 0 0 4.4457 0.0376 -5.1412 H 0 0 0 0 0 0 2.3333 0.6658 -6.3124 H 0 0 0 0 0 0 4.4116 -0.4857 -2.7061 H 0 0 0 0 0 0 2.9740 1.5535 -0.4987 H 0 0 0 0 0 0 0.0917 0.5181 1.3533 H 0 0 0 0 0 0 -1.9457 1.9335 1.3782 H 0 0 0 0 0 0 -0.0599 4.7018 -1.3237 H 0 0 0 0 0 0 2.1746 4.4922 -2.3206 O 0 5 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 22 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 20 2 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 M CHG 1 30 -1 M END > ZINC04005828 > -6.32887 > 9.15215e-05 > 1 > ZINC04005828-506 $$$$ ZINC04008743 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -1.3706 3.3770 0.0670 C 0 0 0 0 0 0 -2.5971 4.0648 -0.0292 C 0 0 0 0 0 0 -3.8000 3.3337 -0.0767 C 0 0 0 0 0 0 -3.7879 1.9259 -0.0353 C 0 0 0 0 0 0 -2.5573 1.2453 0.0609 C 0 0 0 0 0 0 -1.3418 1.9646 0.1205 C 0 0 0 0 0 0 -0.0319 1.2350 0.2477 C 0 0 0 0 0 0 -0.0471 -0.0147 0.3008 O 0 0 0 0 0 0 -5.3635 4.2041 -0.0928 S 0 0 0 0 0 0 -5.1516 5.5483 -0.6557 O 0 0 0 0 0 0 -6.3930 3.3184 -0.6621 O 0 0 0 0 0 0 -5.7165 4.3957 1.6528 C 0 0 0 0 0 0 -6.4351 3.3930 2.3347 C 0 0 0 0 0 0 -6.6936 3.5354 3.7135 C 0 0 0 0 0 0 -6.2305 4.6739 4.4040 C 0 0 0 0 0 0 -5.5051 5.6703 3.7196 C 0 0 0 0 0 0 -5.2446 5.5316 2.3409 C 0 0 0 0 0 0 -6.5541 4.8492 6.0886 Cl 0 0 0 0 0 0 -0.4372 3.9212 0.1090 H 0 0 0 0 0 0 -2.6166 5.1438 -0.0599 H 0 0 0 0 0 0 -4.7152 1.3742 -0.0707 H 0 0 0 0 0 0 -2.5283 0.1650 0.0982 H 0 0 0 0 0 0 -6.7836 2.5238 1.7953 H 0 0 0 0 0 0 -7.2450 2.7717 4.2421 H 0 0 0 0 0 0 -5.1478 6.5390 4.2530 H 0 0 0 0 0 0 -4.6881 6.2881 1.8061 H 0 0 0 0 0 0 1.0222 1.9060 0.3064 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 26 1 0 0 0 M CHG 1 27 -1 M END > ZINC04008743 > 14.16 > 0.000103764 > 1 > ZINC04008743-507 $$$$ ZINC04008744 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.2524 2.1514 -1.3288 C 0 0 0 0 0 0 -0.0694 1.4110 -0.1602 S 0 0 0 0 0 0 -0.0994 -0.0416 -0.3792 O 0 0 0 0 0 0 1.1892 2.1580 -0.2900 O 0 0 0 0 0 0 -0.7808 1.7626 1.4453 C 0 0 0 0 0 0 -0.4707 2.9749 2.0935 C 0 0 0 0 0 0 -1.0914 3.2876 3.3201 C 0 0 0 0 0 0 -2.0200 2.3902 3.8851 C 0 0 0 0 0 0 -2.3273 1.1777 3.2350 C 0 0 0 0 0 0 -1.7078 0.8629 2.0084 C 0 0 0 0 0 0 -2.8267 2.8019 5.3950 S 0 0 0 0 0 0 -1.7692 2.1316 6.6554 C 0 0 0 0 0 0 -0.5720 1.4424 6.3551 C 0 0 0 0 0 0 0.2276 0.9320 7.3977 C 0 0 0 0 0 0 -0.1522 1.1000 8.7471 C 0 0 0 0 0 0 -1.3488 1.7892 9.0391 C 0 0 0 0 0 0 -2.1516 2.3013 8.0006 C 0 0 0 0 0 0 0.7052 0.5531 9.8568 C 0 0 0 0 0 0 0.3341 0.7227 11.0398 O 0 0 0 0 0 0 -2.2215 1.6765 -1.1950 H 0 0 0 0 0 0 -1.3178 3.2190 -1.1325 H 0 0 0 0 0 0 -0.8848 1.9769 -2.3373 H 0 0 0 0 0 0 0.2396 3.6560 1.6474 H 0 0 0 0 0 0 -0.8598 4.2129 3.8281 H 0 0 0 0 0 0 -3.0378 0.4946 3.6782 H 0 0 0 0 0 0 -1.9376 -0.0610 1.4975 H 0 0 0 0 0 0 -0.2391 1.2883 5.3422 H 0 0 0 0 0 0 1.1444 0.4039 7.1763 H 0 0 0 0 0 0 -1.6397 1.9179 10.0721 H 0 0 0 0 0 0 -3.0632 2.8255 8.2430 H 0 0 0 0 0 0 1.7586 -0.0519 9.5568 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 2 0 0 0 2 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04008744 > -21.5223 > 0.000106758 > 1 > ZINC04008744-508 $$$$ ZINC04012174 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 6.1575 -2.2737 -0.6034 C 0 0 0 0 0 0 7.4978 -2.7070 -0.6246 C 0 0 0 0 0 0 8.5298 -1.8322 -0.2351 C 0 0 0 0 0 0 8.2218 -0.5231 0.1802 C 0 0 0 0 0 0 6.8826 -0.0883 0.2022 C 0 0 0 0 0 0 5.8446 -0.9540 -0.1996 C 0 0 0 0 0 0 4.5222 -0.4521 -0.1275 N 0 0 0 0 0 0 3.4465 -0.7648 -0.8655 C 0 0 0 0 0 0 3.4584 -1.6750 -1.7024 O 0 0 0 0 0 0 2.1408 -0.0492 -0.5584 C 0 0 0 0 0 0 2.0155 1.3521 -0.2568 C 0 0 0 0 0 0 0.7893 1.9272 -0.1016 N 0 0 0 0 0 0 -0.2913 1.1357 -0.2305 C 0 0 0 0 0 0 -0.1734 -0.2384 -0.5091 C 0 0 0 0 0 0 1.0265 -0.8304 -0.6743 N 0 0 0 0 0 0 3.1960 2.2751 -0.0684 C 0 0 0 0 0 0 3.2494 3.3452 -0.7102 O 0 0 0 0 0 0 10.1699 -2.3680 -0.2604 Cl 0 0 0 0 0 0 5.3797 -2.9639 -0.8948 H 0 0 0 0 0 0 7.7324 -3.7126 -0.9383 H 0 0 0 0 0 0 9.0092 0.1506 0.4823 H 0 0 0 0 0 0 6.6473 0.9196 0.5213 H 0 0 0 0 0 0 4.4057 0.4418 0.3856 H 0 0 0 0 0 0 -1.2579 1.6001 -0.1055 H 0 0 0 0 0 0 -1.0478 -0.8642 -0.6065 H 0 0 0 0 0 0 4.0940 1.9353 0.7386 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC04012174 > 41.279 > 7.11893e-05 > 1 > ZINC04012174-509 $$$$ ZINC04016166 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -2.3954 1.3693 0.4811 C 0 0 0 0 0 0 -2.4006 -0.0314 0.3492 C 0 0 0 0 0 0 -1.2247 -0.7057 -0.0316 C 0 0 0 0 0 0 -0.0313 0.0137 -0.2733 C 0 0 0 0 0 0 -0.0261 1.4226 -0.1398 C 0 0 0 0 0 0 -1.2140 2.0940 0.2327 C 0 0 0 0 0 0 1.2085 2.2021 -0.4211 C 0 0 0 0 0 0 1.1334 3.3903 -0.7281 O 0 0 0 0 0 0 2.4930 1.4387 -0.3003 C 0 0 0 0 0 0 3.7153 2.1187 -0.0376 C 0 0 0 0 0 0 4.9106 1.3998 0.0683 C 0 0 0 0 0 0 4.9232 0.0079 -0.0545 C 0 0 0 0 0 0 3.7210 -0.7064 -0.2960 C 0 0 0 0 0 0 2.4933 0.0104 -0.4342 C 0 0 0 0 0 0 1.1967 -0.7113 -0.7010 C 0 0 0 0 0 0 1.1011 -1.8146 -1.2382 O 0 0 0 0 0 0 3.7515 -2.0740 -0.3631 O 0 0 0 0 0 0 6.5417 -0.7540 0.1460 S 0 0 0 0 0 0 6.9314 -0.3426 1.5020 O 0 0 0 0 0 0 6.2721 -2.1943 -0.0140 O 0 0 0 0 0 0 3.8545 4.1197 0.2607 Br 0 0 0 0 0 0 -3.2980 1.8893 0.7682 H 0 0 0 0 0 0 -3.3067 -0.5902 0.5345 H 0 0 0 0 0 0 -1.2371 -1.7822 -0.1397 H 0 0 0 0 0 0 -1.2197 3.1715 0.3281 H 0 0 0 0 0 0 5.8471 1.9006 0.2695 H 0 0 0 0 0 0 4.6712 -2.3776 -0.2584 H 0 0 0 0 0 0 7.3293 -0.1441 -0.9343 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC04016166 > 50.4322 > 0.000137187 > 1 > ZINC04016166-510 $$$$ ZINC04019294 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.4016 11.1352 1.2030 C 0 0 0 0 0 0 2.4310 10.8567 2.2030 O 0 0 0 0 0 0 1.5614 9.8126 1.9775 C 0 0 0 0 0 0 0.5021 9.6507 2.8918 C 0 0 0 0 0 0 -0.4451 8.6218 2.7261 C 0 0 0 0 0 0 -0.3439 7.7316 1.6383 C 0 0 0 0 0 0 0.7335 7.8688 0.7372 C 0 0 0 0 0 0 1.6723 8.9040 0.8971 C 0 0 0 0 0 0 -1.2810 6.7799 1.4801 N 0 0 0 0 0 0 -1.8230 6.0410 0.0172 S 0 0 0 0 0 0 -3.1349 5.4673 0.3519 O 0 0 0 0 0 0 -0.7171 5.1709 -0.4090 O 0 0 0 0 0 0 -2.0095 7.4336 -1.1151 C 0 0 0 0 0 0 -1.0682 7.5796 -2.1500 C 0 0 0 0 0 0 -1.1074 8.6824 -3.0347 C 0 0 0 0 0 0 -2.1431 9.6472 -2.8768 C 0 0 0 0 0 0 -3.0881 9.4888 -1.8430 C 0 0 0 0 0 0 -3.0255 8.4026 -0.9511 C 0 0 0 0 0 0 -4.1791 8.3423 0.3381 Cl 0 0 0 0 0 0 -2.3075 11.0752 -3.8442 Cl 0 0 0 0 0 0 -0.0222 8.7769 -4.0747 C 0 0 0 0 0 0 -0.2192 9.3979 -5.1386 O 0 0 0 0 0 0 3.9601 12.0286 1.4813 H 0 0 0 0 0 0 4.1165 10.3174 1.1036 H 0 0 0 0 0 0 2.9357 11.3263 0.2349 H 0 0 0 0 0 0 0.4102 10.3349 3.7219 H 0 0 0 0 0 0 -1.2557 8.5359 3.4342 H 0 0 0 0 0 0 0.8567 7.1913 -0.0959 H 0 0 0 0 0 0 2.4649 8.9755 0.1672 H 0 0 0 0 0 0 -1.9672 6.7006 2.2107 H 0 0 0 0 0 0 -0.2822 6.8456 -2.2611 H 0 0 0 0 0 0 -3.8576 10.2349 -1.7182 H 0 0 0 0 0 0 1.0543 8.1846 -3.8366 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04019294 > -7.45727 > 0.00012048 > 1 > ZINC04019294-511 $$$$ ZINC04023050 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 3.5333 3.6438 0.1489 C 0 0 0 0 0 0 3.6296 2.2397 0.2181 C 0 0 0 0 0 0 2.4765 1.4379 0.0707 C 0 0 0 0 0 0 1.2239 2.0508 -0.1473 C 0 0 0 0 0 0 1.1362 3.4549 -0.2157 C 0 0 0 0 0 0 2.2789 4.2648 -0.0686 C 0 0 0 0 0 0 2.0874 5.6251 -0.1480 O 0 0 0 0 0 0 3.2183 6.4805 0.0243 C 0 0 0 0 0 0 2.8449 7.9660 -0.0610 C 0 0 0 0 0 0 1.6403 8.2791 -0.1940 O 0 0 0 0 0 0 0.0759 1.3096 -0.2868 O 0 0 0 0 0 0 0.1585 -0.0598 -0.2631 C 0 0 0 0 0 0 1.2898 -0.7811 -0.0986 C 0 0 0 0 0 0 2.5553 -0.0425 0.1417 C 0 0 0 0 0 0 3.6155 -0.6146 0.4069 O 0 0 0 0 0 0 1.2061 -2.2542 -0.0416 C 0 0 0 0 0 0 0.2058 -2.8960 0.6546 C 0 0 0 0 0 0 0.3277 -4.6303 0.5108 S 0 0 0 0 0 0 1.7275 -4.4027 -0.5265 C 0 0 0 0 0 0 2.0507 -3.1266 -0.7378 N 0 0 0 0 0 0 4.4343 4.2270 0.2655 H 0 0 0 0 0 0 4.5935 1.7805 0.3850 H 0 0 0 0 0 0 0.1797 3.9292 -0.3803 H 0 0 0 0 0 0 3.6762 6.3100 0.9991 H 0 0 0 0 0 0 3.9637 6.2783 -0.7454 H 0 0 0 0 0 0 -0.8124 -0.5077 -0.4103 H 0 0 0 0 0 0 -0.5786 -2.4593 1.2544 H 0 0 0 0 0 0 2.2974 -5.1985 -0.9840 H 0 0 0 0 0 0 3.7940 8.7780 0.0157 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 14 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC04023050 > 35.3496 > 8.89169e-05 > 1 > ZINC04023050-512 $$$$ ZINC04027560 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 2.0228 2.2431 1.1982 C 0 0 0 0 0 0 3.3610 2.6858 1.1838 C 0 0 0 0 0 0 4.0291 2.9180 -0.0388 C 0 0 0 0 0 0 3.3340 2.7023 -1.2492 C 0 0 0 0 0 0 1.9957 2.2597 -1.2398 C 0 0 0 0 0 0 1.3363 2.0324 -0.0148 C 0 0 0 0 0 0 -0.0865 1.5233 -0.0026 C 0 0 0 0 0 0 -0.1264 0.0748 -0.0193 N 0 0 0 0 0 0 -1.2331 -0.6845 -0.0144 C 0 0 0 0 0 0 -1.1618 -2.0993 -0.0318 C 0 0 0 0 0 0 -2.4139 -2.7690 -0.0241 C 0 0 0 0 0 0 -2.1023 -4.1096 -0.0436 N 0 0 0 0 0 0 -2.8046 -4.8317 -0.0433 H 0 0 0 0 0 0 -0.7284 -4.1804 -0.0615 C 0 0 0 0 0 0 -0.1215 -3.0235 -0.0556 N 0 0 0 0 0 0 -3.6481 -2.1985 -0.0020 N 0 0 0 0 0 0 -3.5564 -0.8644 0.0124 C 0 0 0 0 0 0 -2.4576 -0.1023 0.0076 N 0 0 0 0 0 0 5.4612 3.3834 -0.0515 C 0 0 0 0 0 0 6.0212 3.5751 -1.1547 O 0 0 0 0 0 0 1.5326 2.0632 2.1430 H 0 0 0 0 0 0 3.8951 2.8494 2.1092 H 0 0 0 0 0 0 3.8474 2.8785 -2.1839 H 0 0 0 0 0 0 1.4845 2.0925 -2.1758 H 0 0 0 0 0 0 -0.6238 1.9139 -0.8678 H 0 0 0 0 0 0 -0.6016 1.8930 0.8850 H 0 0 0 0 0 0 0.7899 -0.3533 -0.0355 H 0 0 0 0 0 0 -0.1837 -5.1151 -0.0792 H 0 0 0 0 0 0 -4.4941 -0.3264 0.0303 H 0 0 0 0 0 0 6.0456 3.5602 1.0414 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04027560 > -14.3504 > 0.000163335 > 1 > ZINC04027560-513 $$$$ ZINC04035965 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.9717 2.0521 0.7767 C 0 0 0 0 0 0 -0.1983 1.3196 0.5000 C 0 0 0 0 0 0 -1.3700 1.9904 0.1009 C 0 0 0 0 0 0 -1.3597 3.3923 -0.0193 C 0 0 0 0 0 0 -0.1898 4.1570 0.2606 C 0 0 0 0 0 0 0.9711 3.4557 0.6530 C 0 0 0 0 0 0 -0.3140 5.5354 0.1057 N 0 0 0 0 0 0 -1.5674 5.8381 -0.2495 C 0 0 0 0 0 0 -2.6651 4.4695 -0.4997 S 0 0 0 0 0 0 -1.9508 7.1535 -0.4529 N 0 0 0 0 0 0 -3.5560 7.7326 -0.2064 S 0 0 0 0 0 0 -3.3991 9.1882 -0.0678 O 0 0 0 0 0 0 -4.3671 7.1571 -1.2903 O 0 0 0 0 0 0 -4.0259 7.0326 1.3754 C 0 0 0 0 0 0 -5.0436 6.0618 1.4434 C 0 0 0 0 0 0 -5.3637 5.4786 2.6861 C 0 0 0 0 0 0 -4.6740 5.8636 3.8586 C 0 0 0 0 0 0 -3.6660 6.8513 3.7753 C 0 0 0 0 0 0 -3.3401 7.4382 2.5357 C 0 0 0 0 0 0 -5.0052 5.2248 5.1804 C 0 0 0 0 0 0 -4.3718 5.5897 6.1955 O 0 0 0 0 0 0 1.8690 1.5382 1.0915 H 0 0 0 0 0 0 -0.2010 0.2430 0.6062 H 0 0 0 0 0 0 -2.2792 1.4429 -0.1016 H 0 0 0 0 0 0 1.8637 4.0197 0.8732 H 0 0 0 0 0 0 -1.2395 7.8412 -0.2798 H 0 0 0 0 0 0 -5.5618 5.7571 0.5466 H 0 0 0 0 0 0 -6.1353 4.7244 2.7561 H 0 0 0 0 0 0 -3.1447 7.1444 4.6761 H 0 0 0 0 0 0 -2.5650 8.1862 2.4704 H 0 0 0 0 0 0 -5.8966 4.3478 5.2136 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04035965 > -26.7741 > 6.51698e-05 > 1 > ZINC04035965-514 $$$$ ZINC04037961 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.0966 0.9772 0.0078 C 0 0 0 0 0 0 -0.6050 1.5439 1.2247 C 0 0 0 0 0 0 0.1301 1.8634 2.3835 C 0 0 0 0 0 0 -0.5279 2.3863 3.5119 C 0 0 0 0 0 0 -1.9200 2.5919 3.4902 C 0 0 0 0 0 0 -2.6718 2.2746 2.3347 C 0 0 0 0 0 0 -2.0004 1.7472 1.2021 C 0 0 0 0 0 0 -4.0735 2.4963 2.3637 N 0 0 0 0 0 0 -4.7222 2.2688 1.3231 N 0 0 0 0 0 0 -6.1211 2.4835 1.3542 C 0 0 0 0 0 0 -6.8245 2.8796 2.5220 C 0 0 0 0 0 0 -8.2205 3.0730 2.4752 C 0 0 0 0 0 0 -8.9169 2.8751 1.2685 C 0 0 0 0 0 0 -8.2287 2.4778 0.1073 C 0 0 0 0 0 0 -6.8329 2.2835 0.1513 C 0 0 0 0 0 0 -10.6961 3.1125 1.2151 S 0 0 0 0 0 0 -10.9373 4.1457 2.2348 O 0 0 0 0 0 0 -10.9466 3.5383 -0.1711 O 0 0 0 0 0 0 -2.5278 3.1018 4.6009 O 0 0 0 0 0 0 0.0204 -0.1104 0.0031 H 0 0 0 0 0 0 1.1526 1.2485 0.0006 H 0 0 0 0 0 0 -0.3543 1.3574 -0.9094 H 0 0 0 0 0 0 1.1987 1.7094 2.4150 H 0 0 0 0 0 0 0.0356 2.6316 4.4000 H 0 0 0 0 0 0 -2.5491 1.4920 0.3072 H 0 0 0 0 0 0 -6.3171 3.0380 3.4608 H 0 0 0 0 0 0 -8.7810 3.3733 3.3488 H 0 0 0 0 0 0 -8.7939 2.3305 -0.8017 H 0 0 0 0 0 0 -6.3133 1.9803 -0.7452 H 0 0 0 0 0 0 -3.4589 3.2047 4.4668 H 0 0 0 0 0 0 -11.2154 1.7792 1.5537 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 31 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC04037961 > 19.9704 > 0.00015762 > 1 > ZINC04037961-515 $$$$ ZINC04039043 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -3.2216 5.4732 5.0524 C 0 0 0 0 0 0 -2.5544 5.0477 3.8903 C 0 0 0 0 0 0 -2.1411 3.7057 3.7918 C 0 0 0 0 0 0 -2.4445 2.8424 4.8651 C 0 0 0 0 0 0 -3.0806 3.2441 5.9872 N 0 0 0 0 0 0 -3.4592 4.5325 6.0674 C 0 0 0 0 0 0 -1.4120 3.2226 2.5353 C 0 0 1 0 0 0 -1.0116 4.1074 2.0386 H 0 0 0 0 0 0 -0.1800 2.3316 2.8528 C 0 0 0 0 0 0 0.5777 1.9146 1.5929 C 0 0 0 0 0 0 -0.0019 1.0794 0.8624 O 0 0 0 0 0 0 -2.3313 2.5553 1.6001 N 0 0 1 0 0 0 -2.8555 3.4016 0.1982 S 0 0 0 0 0 0 -3.2095 4.7696 0.6129 O 0 0 0 0 0 0 -3.8520 2.5552 -0.4764 O 0 0 0 0 0 0 -1.3822 3.4791 -0.8242 C 0 0 0 0 0 0 -0.5372 4.6049 -0.7545 C 0 0 0 0 0 0 0.6208 4.6583 -1.5571 C 0 0 0 0 0 0 0.9240 3.5933 -2.4289 C 0 0 0 0 0 0 0.0700 2.4750 -2.5041 C 0 0 0 0 0 0 -1.0891 2.4186 -1.7037 C 0 0 0 0 0 0 2.5665 3.6887 -3.6017 Br 0 0 0 0 0 0 -3.5513 6.4951 5.1568 H 0 0 0 0 0 0 -2.3646 5.7415 3.0843 H 0 0 0 0 0 0 -2.1702 1.7987 4.8322 H 0 0 0 0 0 0 -3.9709 4.8245 6.9726 H 0 0 0 0 0 0 0.5107 2.8627 3.5078 H 0 0 0 0 0 0 -0.4694 1.4197 3.3730 H 0 0 0 0 0 0 -1.8682 1.6938 1.2704 H 0 0 0 0 0 0 -0.7716 5.4080 -0.0730 H 0 0 0 0 0 0 1.2858 5.5057 -1.4950 H 0 0 0 0 0 0 0.3155 1.6527 -3.1581 H 0 0 0 0 0 0 -1.7339 1.5530 -1.7263 H 0 0 0 0 0 0 1.6556 2.4909 1.3427 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 12 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC04039043 > 7_R_12_3_9_8 > -31.5822 > 0.000153833 > 1 > 7_R_12_3_9_8 > 12_S_13_7_29 > 7_R_12_3_9_8 > 12_S_13_7_29 > ZINC04039043-516 $$$$ ZINC04042681 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -8.4781 10.3375 0.1000 C 0 0 0 0 0 0 -7.2511 9.4833 0.1020 C 0 0 0 0 0 0 -5.9455 9.9063 0.1376 C 0 0 0 0 0 0 -4.8275 8.5682 0.1254 S 0 0 0 0 0 0 -6.2052 7.4689 0.0716 C 0 0 0 0 0 0 -7.3833 8.0928 0.0647 N 0 0 0 0 0 0 -6.0901 6.0880 0.0392 N 0 0 0 0 0 0 -4.9034 5.4959 0.0473 N 0 0 0 0 0 0 -4.8920 4.2095 0.0154 C 0 0 0 0 0 0 -3.6459 3.4262 0.0200 C 0 0 0 0 0 0 -3.7221 2.0168 -0.0166 C 0 0 0 0 0 0 -2.5475 1.2379 -0.0134 C 0 0 0 0 0 0 -1.2776 1.8523 0.0265 C 0 0 0 0 0 0 -1.2019 3.2616 0.0631 C 0 0 0 0 0 0 -2.3748 4.0444 0.0600 C 0 0 0 0 0 0 -0.0253 1.0165 0.0299 C 0 0 0 0 0 0 -0.1374 -0.2297 -0.0034 O 0 0 0 0 0 0 -9.0734 10.1642 -0.7966 H 0 0 0 0 0 0 -9.1081 10.1186 0.9623 H 0 0 0 0 0 0 -8.2291 11.3980 0.1324 H 0 0 0 0 0 0 -5.5662 10.9152 0.1701 H 0 0 0 0 0 0 -6.9525 5.5668 0.0097 H 0 0 0 0 0 0 -5.8301 3.6529 -0.0166 H 0 0 0 0 0 0 -4.6786 1.5177 -0.0476 H 0 0 0 0 0 0 -2.6042 0.1588 -0.0414 H 0 0 0 0 0 0 -0.2292 3.7320 0.0936 H 0 0 0 0 0 0 -2.2879 5.1204 0.0885 H 0 0 0 0 0 0 1.0834 1.5956 0.0657 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC04042681 > 3.25664 > 0.000204754 > 1 > ZINC04042681-517 $$$$ ZINC04050728 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.3483 -1.1595 -1.0251 C 0 0 0 0 0 0 0.1622 -0.3396 -1.5190 C 0 0 0 0 0 0 -0.2087 -0.4804 -2.6819 O 0 0 0 0 0 0 -0.3576 0.5170 -0.6237 N 0 0 0 0 0 0 -1.4930 1.3557 -0.7286 C 0 0 0 0 0 0 -1.5599 2.3738 0.2434 C 0 0 0 0 0 0 -2.6729 3.2339 0.2723 C 0 0 0 0 0 0 -3.6901 3.0439 -0.6753 C 0 0 0 0 0 0 -3.5452 2.0083 -1.6113 C 0 0 0 0 0 0 -2.4737 1.1881 -1.6431 N 0 0 0 0 0 0 -5.1300 4.0582 -0.6543 S 0 0 0 0 0 0 -6.2363 2.9968 0.2416 C 0 0 0 0 0 0 -7.2069 2.3318 -0.5383 C 0 0 0 0 0 0 -8.1036 1.4161 0.0401 C 0 0 0 0 0 0 -8.0300 1.1488 1.4166 C 0 0 0 0 0 0 -7.0662 1.8064 2.2037 C 0 0 0 0 0 0 -6.1634 2.7446 1.6478 C 0 0 0 0 0 0 -5.1755 3.3900 2.5941 C 0 0 0 0 0 0 -4.7402 4.5421 2.3817 O 0 0 0 0 0 0 2.1860 -0.5088 -0.7752 H 0 0 0 0 0 0 1.0728 -1.7389 -0.1439 H 0 0 0 0 0 0 1.6759 -1.8545 -1.7988 H 0 0 0 0 0 0 0.1143 0.5692 0.2616 H 0 0 0 0 0 0 -0.7911 2.5095 0.9879 H 0 0 0 0 0 0 -2.7429 4.0161 1.0135 H 0 0 0 0 0 0 -4.3100 1.8255 -2.3516 H 0 0 0 0 0 0 -7.2541 2.5257 -1.5989 H 0 0 0 0 0 0 -8.8379 0.9161 -0.5727 H 0 0 0 0 0 0 -8.7061 0.4425 1.8745 H 0 0 0 0 0 0 -7.0095 1.5997 3.2633 H 0 0 0 0 0 0 -4.8257 2.7413 3.6076 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04050728 > -10.5461 > 6.19524e-05 > 1 > ZINC04050728-518 $$$$ ZINC04056760 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.3585 -4.8111 -0.8422 C 0 0 0 0 0 0 1.2403 -6.2137 -0.7829 C 0 0 0 0 0 0 2.3669 -7.0175 -0.4817 C 0 0 0 0 0 0 3.6083 -6.3895 -0.2642 C 0 0 0 0 0 0 3.7302 -4.9872 -0.3245 C 0 0 0 0 0 0 2.6019 -4.1840 -0.5940 C 0 0 0 0 0 0 2.7384 -2.6900 -0.6423 C 0 0 0 0 0 0 3.7749 -2.1621 -1.0424 O 0 0 0 0 0 0 1.6861 -2.0287 -0.1316 N 0 0 0 0 0 0 1.4569 -0.6304 -0.0287 C 0 0 0 0 0 0 0.4419 -0.2042 0.8555 C 0 0 0 0 0 0 0.1472 1.1659 0.9975 C 0 0 0 0 0 0 0.8597 2.1216 0.2510 C 0 0 0 0 0 0 1.8651 1.7068 -0.6406 C 0 0 0 0 0 0 2.1626 0.3375 -0.7851 C 0 0 0 0 0 0 0.5746 3.4375 0.3877 F 0 0 0 0 0 0 2.3378 -8.3902 -0.3896 O 0 0 0 0 0 0 1.0758 -9.0479 -0.5178 C 0 0 0 0 0 0 1.1739 -10.5614 -0.2905 C 0 0 0 0 0 0 2.2602 -11.0450 0.0997 O 0 0 0 0 0 0 0.4839 -4.2287 -1.0909 H 0 0 0 0 0 0 0.2752 -6.6568 -0.9761 H 0 0 0 0 0 0 4.4719 -7.0012 -0.0457 H 0 0 0 0 0 0 4.6935 -4.5278 -0.1541 H 0 0 0 0 0 0 0.9872 -2.6328 0.2699 H 0 0 0 0 0 0 -0.1159 -0.9225 1.4385 H 0 0 0 0 0 0 -0.6257 1.4884 1.6789 H 0 0 0 0 0 0 2.4076 2.4415 -1.2165 H 0 0 0 0 0 0 2.9326 0.0542 -1.4873 H 0 0 0 0 0 0 0.3673 -8.6545 0.2118 H 0 0 0 0 0 0 0.6680 -8.8838 -1.5157 H 0 0 0 0 0 0 0.1298 -11.2175 -0.5041 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04056760 > 19.8198 > 0.000112765 > 1 > ZINC04056760-519 $$$$ ZINC04058654 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.6341 1.2698 -0.1614 C 0 0 0 0 0 0 1.2703 1.9347 -0.0880 C 0 0 0 0 0 0 0.1096 1.1435 -0.2433 C 0 0 0 0 0 0 -1.1700 1.7303 -0.1909 C 0 0 0 0 0 0 -1.3037 3.1154 0.0300 C 0 0 0 0 0 0 -0.1496 3.9078 0.1951 C 0 0 0 0 0 0 1.1365 3.3330 0.1255 C 0 0 0 0 0 0 2.5713 4.4296 0.2966 S 0 0 0 0 0 0 3.2342 3.9428 1.5163 O 0 0 0 0 0 0 3.3262 4.2079 -0.9466 O 0 0 0 0 0 0 -2.6740 3.7636 0.0594 C 0 0 0 0 0 0 -3.1979 4.0764 -1.3319 C 0 0 0 0 0 0 -2.3985 4.7591 -2.2684 C 0 0 0 0 0 0 -2.9286 5.0283 -3.5438 C 0 0 0 0 0 0 -4.2425 4.6034 -3.8220 C 0 0 0 0 0 0 -5.0171 3.9530 -2.9305 N 0 0 0 0 0 0 -4.4964 3.6966 -1.7154 C 0 0 0 0 0 0 -2.1846 5.6818 -4.4858 O 0 0 0 0 0 0 3.1892 1.6377 -1.0246 H 0 0 0 0 0 0 3.2158 1.4896 0.7341 H 0 0 0 0 0 0 2.5514 0.1874 -0.2492 H 0 0 0 0 0 0 0.1991 0.0812 -0.4137 H 0 0 0 0 0 0 -2.0470 1.1157 -0.3288 H 0 0 0 0 0 0 -0.2350 4.9718 0.3581 H 0 0 0 0 0 0 -3.3664 3.1053 0.5858 H 0 0 0 0 0 0 -2.6296 4.6885 0.6364 H 0 0 0 0 0 0 -1.3953 5.0705 -2.0145 H 0 0 0 0 0 0 -4.6853 4.7915 -4.7892 H 0 0 0 0 0 0 -5.1427 3.1732 -1.0261 H 0 0 0 0 0 0 -1.2961 5.8532 -4.2036 H 0 0 0 0 0 0 1.9889 5.7768 0.4155 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 31 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC04058654 > 1.71663 > 8.95423e-05 > 1 > ZINC04058654-520 $$$$ ZINC04066939 3D Structure written by MMmdl. 25 27 0 0 1 0 999 V2000 1.3172 0.1825 6.0338 C 0 0 0 0 0 0 2.4413 -0.5891 6.4079 C 0 0 0 0 0 0 3.2546 -1.1492 5.4029 C 0 0 0 0 0 0 2.9539 -0.9446 4.0530 C 0 0 0 0 0 0 1.8295 -0.1728 3.7073 C 0 0 0 0 0 0 1.0079 0.3930 4.6681 C 0 0 0 0 0 0 -0.0022 1.0861 4.0652 N 0 0 0 0 0 0 -0.7742 1.6169 4.4331 H 0 0 0 0 0 0 0.2752 0.8936 2.7497 C 0 0 0 0 0 0 1.3699 0.1412 2.4749 N 0 0 0 0 0 0 -0.7889 1.6229 1.5528 S 0 0 0 0 0 0 0.0143 1.0683 0.0108 C 0 0 0 0 0 0 -0.7427 1.5863 -1.2272 C 0 0 0 0 0 0 -0.1074 1.1475 -2.5480 C 0 0 0 0 0 0 0.9225 0.4396 -2.5120 O 0 0 0 0 0 0 3.7749 -1.5099 3.1642 N 0 0 0 0 0 0 4.9117 -2.2895 4.1293 S 0 0 0 0 0 0 4.3338 -1.8902 5.6648 N 0 0 0 0 0 0 0.6908 0.6140 6.8001 H 0 0 0 0 0 0 2.6730 -0.7467 7.4511 H 0 0 0 0 0 0 0.0546 -0.0217 -0.0054 H 0 0 0 0 0 0 1.0462 1.4214 -0.0079 H 0 0 0 0 0 0 -1.7716 1.2296 -1.2171 H 0 0 0 0 0 0 -0.7787 2.6746 -1.2196 H 0 0 0 0 0 0 -0.6787 1.5386 -3.5882 O 0 5 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 18 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 16 2 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 M CHG 1 25 -1 M END > ZINC04066939 > 5.24051 > 0.000247328 > 1 > ZINC04066939-521 $$$$ ZINC04066939 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 1.3444 0.1640 6.0482 C 0 0 0 0 0 0 2.4871 -0.6205 6.3398 C 0 0 0 0 0 0 3.2644 -1.1561 5.2961 C 0 0 0 0 0 0 2.9115 -0.9158 3.9697 C 0 0 0 0 0 0 1.7779 -0.1375 3.6883 C 0 0 0 0 0 0 1.0168 0.3870 4.7025 C 0 0 0 0 0 0 -0.0338 1.1078 4.1257 N 0 0 0 0 0 0 -0.7818 1.6224 4.5736 H 0 0 0 0 0 0 0.1234 0.9977 2.7794 C 0 0 0 0 0 0 -0.9124 1.7073 1.5554 S 0 0 0 0 0 0 -0.0866 1.1375 0.0476 C 0 0 0 0 0 0 -0.7348 1.5808 -1.2651 C 0 0 0 0 0 0 0.0702 1.0257 -2.4426 C 0 0 0 0 0 0 1.0800 0.3324 -2.1741 O 0 0 0 0 0 0 3.6937 -1.4546 3.0320 N 0 0 0 0 0 0 4.8735 -2.2637 3.9297 S 0 0 0 0 0 0 4.3519 -1.9030 5.4954 N 0 0 0 0 0 0 0.7521 0.5722 6.8552 H 0 0 0 0 0 0 2.7642 -0.8093 7.3684 H 0 0 0 0 0 0 -0.0525 0.0468 0.0702 H 0 0 0 0 0 0 0.9438 1.4969 0.0678 H 0 0 0 0 0 0 -1.7586 1.2166 -1.3431 H 0 0 0 0 0 0 -0.7622 2.6669 -1.3454 H 0 0 0 0 0 0 -0.3434 1.3081 -3.5821 O 0 5 0 0 0 0 1.2181 0.2453 2.5585 N 0 3 0 0 0 0 1.6185 -0.0311 1.6661 H 0 0 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 17 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 2 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 25 26 1 0 0 0 M CHG 2 24 -1 25 1 M END > ZINC04066939 > -23.866 > 0.0001303 > 1 > ZINC04066939-522 $$$$ ZINC04066939 3D Structure written by MMmdl. 25 27 0 0 1 0 999 V2000 1.3269 0.1641 6.0243 C 0 0 0 0 0 0 2.4626 -0.6212 6.3367 C 0 0 0 0 0 0 3.2418 -1.1612 5.2897 C 0 0 0 0 0 0 2.9029 -0.9281 3.9520 C 0 0 0 0 0 0 1.7729 -0.1468 3.6658 C 0 0 0 0 0 0 0.9825 0.4010 4.6719 C 0 0 0 0 0 0 -0.0737 1.1310 4.1421 N 0 0 0 0 0 0 1.5847 -0.0186 1.6104 H 0 0 0 0 0 0 0.1350 0.9853 2.8135 C 0 0 0 0 0 0 1.2211 0.2338 2.5186 N 0 0 0 0 0 0 -0.9028 1.7020 1.5800 S 0 0 0 0 0 0 -0.0444 1.1068 0.0861 C 0 0 0 0 0 0 -0.7058 1.5630 -1.2233 C 0 0 0 0 0 0 0.0541 1.0362 -2.4435 C 0 0 0 0 0 0 1.0712 0.3329 -2.2449 O 0 0 0 0 0 0 3.6905 -1.4739 3.0235 N 0 0 0 0 0 0 4.8557 -2.2789 3.9375 S 0 0 0 0 0 0 4.3262 -1.9111 5.4989 N 0 0 0 0 0 0 0.7190 0.5853 6.8106 H 0 0 0 0 0 0 2.7280 -0.8038 7.3672 H 0 0 0 0 0 0 -0.0145 0.0164 0.1066 H 0 0 0 0 0 0 0.9864 1.4635 0.1052 H 0 0 0 0 0 0 -1.7333 1.2062 -1.2794 H 0 0 0 0 0 0 -0.7344 2.6503 -1.2808 H 0 0 0 0 0 0 -0.4018 1.3504 -3.5620 O 0 5 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 18 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 16 2 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 9 2 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 M CHG 1 25 -1 M END > ZINC04066939 > -12.4091 > 0.000150649 > 1 > ZINC04066939-523 $$$$ ZINC04075051 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 1.5134 2.1311 0.0363 C 0 0 0 0 0 0 0.1340 2.3555 0.2153 C 0 0 0 0 0 0 -0.7442 1.2690 0.4132 C 0 0 0 0 0 0 -0.2232 -0.0407 0.4293 C 0 0 0 0 0 0 1.1547 -0.2794 0.2515 C 0 0 0 0 0 0 2.0244 0.8184 0.0540 C 0 0 0 0 0 0 1.5704 -1.5618 0.2806 N 0 0 0 0 0 0 2.7935 -2.2036 0.1521 C 0 0 0 0 0 0 3.9737 -1.7317 -0.0463 N 0 0 0 0 0 0 4.8067 -2.8378 -0.0881 C 0 0 0 0 0 0 6.1440 -2.8478 -0.2758 C 0 0 0 0 0 0 7.0965 -1.7937 -0.4819 C 0 0 0 0 0 0 8.4469 -1.9561 -0.6610 C 0 0 0 0 0 0 9.1418 -0.7238 -0.8431 C 0 0 0 0 0 0 8.3110 0.3648 -0.8005 C 0 0 0 0 0 0 6.6538 -0.1024 -0.5351 S 0 0 0 0 0 0 4.0264 -4.0413 0.1040 C 0 0 0 0 0 0 4.3720 -5.2216 0.1360 O 0 0 0 0 0 0 2.7886 -3.5794 0.2468 N 0 0 0 0 0 0 -2.2181 1.4934 0.6055 C 0 0 0 0 0 0 -2.9534 0.4945 0.7773 O 0 0 0 0 0 0 2.1775 2.9683 -0.1144 H 0 0 0 0 0 0 -0.2683 3.3590 0.2034 H 0 0 0 0 0 0 -0.9184 -0.8538 0.5828 H 0 0 0 0 0 0 3.0849 0.6738 -0.0855 H 0 0 0 0 0 0 0.7505 -2.1249 0.4345 H 0 0 0 0 0 0 6.5979 -3.8290 -0.2727 H 0 0 0 0 0 0 8.9560 -2.9087 -0.6677 H 0 0 0 0 0 0 10.2103 -0.6820 -0.9964 H 0 0 0 0 0 0 8.5584 1.4106 -0.9067 H 0 0 0 0 0 0 1.9870 -4.1651 0.3997 H 0 0 0 0 0 0 -2.6569 2.6645 0.5873 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 19 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04075051 > -11.6778 > 8.15219e-05 > 1 > ZINC04075051-524 $$$$ ZINC04084129 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -1.1839 5.2468 1.1639 C 0 0 0 0 0 0 -1.9841 5.4880 0.0352 C 0 0 0 0 0 0 -1.8273 4.6917 -1.1141 C 0 0 0 0 0 0 -0.8822 3.6401 -1.1597 C 0 0 0 0 0 0 -0.0561 3.4082 -0.0184 C 0 0 0 0 0 0 -0.2245 4.2181 1.1315 C 0 0 0 0 0 0 1.0565 2.3985 0.0615 C 0 0 0 0 0 0 2.2704 2.8656 0.1834 N 0 0 0 0 0 0 3.3440 1.9960 0.4329 C 0 0 0 0 0 0 4.6535 2.5164 0.4964 C 0 0 0 0 0 0 5.7450 1.6685 0.7704 C 0 0 0 0 0 0 5.5331 0.2928 0.9843 C 0 0 0 0 0 0 4.2289 -0.2363 0.9230 C 0 0 0 0 0 0 3.1360 0.6138 0.6474 C 0 0 0 0 0 0 1.7340 0.0879 0.5590 C 0 0 0 0 0 0 1.4864 -1.0946 0.8224 O 0 0 0 0 0 0 0.8343 1.0056 0.1482 N 0 0 0 0 0 0 -0.4918 0.5280 0.0070 O 0 0 0 0 0 0 7.3432 2.3146 0.8511 Cl 0 0 0 0 0 0 -0.8059 2.8247 -2.4222 C 0 0 0 0 0 0 -0.4816 1.6214 -2.3434 O 0 0 0 0 0 0 -1.2964 5.8558 2.0482 H 0 0 0 0 0 0 -2.7178 6.2801 0.0434 H 0 0 0 0 0 0 -2.4437 4.8743 -1.9838 H 0 0 0 0 0 0 0.4015 4.0558 1.9971 H 0 0 0 0 0 0 4.8218 3.5710 0.3346 H 0 0 0 0 0 0 6.3708 -0.3558 1.1923 H 0 0 0 0 0 0 4.0628 -1.2927 1.0805 H 0 0 0 0 0 0 -0.7223 0.9134 -0.8518 H 0 0 0 0 0 0 -1.1363 3.3593 -3.5009 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 17 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04084129 > 16.1774 > 5.67946e-05 > 1 > ZINC04084129-525 $$$$ ZINC04084564 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.8066 -4.8182 1.5186 C 0 0 0 0 0 0 4.0374 -5.2690 0.2112 C 0 0 0 0 0 0 3.9993 -4.3522 -0.8530 C 0 0 0 0 0 0 3.7249 -2.9799 -0.6462 C 0 0 0 0 0 0 3.5159 -2.5056 0.6956 C 0 0 0 0 0 0 3.5575 -3.4538 1.7507 C 0 0 0 0 0 0 3.3429 -1.0546 1.1085 C 0 0 0 0 0 0 3.6252 -0.6972 2.2593 O 0 0 0 0 0 0 2.7848 -0.1888 0.2609 N 0 0 0 0 0 0 2.5285 1.1454 0.6167 N 0 0 0 0 0 0 1.4919 1.7993 0.0645 C 0 0 0 0 0 0 1.1260 1.6027 -1.2862 C 0 0 0 0 0 0 0.0382 2.3081 -1.8361 C 0 0 0 0 0 0 -0.6843 3.2177 -1.0421 C 0 0 0 0 0 0 -0.3186 3.4249 0.3008 C 0 0 0 0 0 0 0.7676 2.7202 0.8526 C 0 0 0 0 0 0 1.1145 2.9301 2.1473 F 0 0 0 0 0 0 -1.7294 3.8982 -1.5698 F 0 0 0 0 0 0 3.6706 -2.1285 -1.8893 C 0 0 0 0 0 0 2.7259 -1.3208 -2.0387 O 0 0 0 0 0 0 3.8360 -5.5114 2.3454 H 0 0 0 0 0 0 4.2427 -6.3109 0.0180 H 0 0 0 0 0 0 4.1729 -4.6964 -1.8635 H 0 0 0 0 0 0 3.4108 -3.1239 2.7692 H 0 0 0 0 0 0 2.6275 -0.4870 -0.7230 H 0 0 0 0 0 0 2.6989 1.3260 1.6001 H 0 0 0 0 0 0 1.6772 0.9137 -1.9114 H 0 0 0 0 0 0 -0.2367 2.1477 -2.8679 H 0 0 0 0 0 0 -0.8699 4.1243 0.9090 H 0 0 0 0 0 0 4.5377 -2.3050 -2.7697 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04084564 > -9.16154 > 0.000159321 > 1 > ZINC04084564-526 $$$$ ZINC04088001 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.1788 4.3344 -0.0073 C 0 0 0 0 0 0 1.3314 3.3793 -0.0398 C 0 0 0 0 0 0 1.2580 2.0052 -0.0483 C 0 0 0 0 0 0 2.8549 1.2862 -0.0916 S 0 0 0 0 0 0 3.5407 2.9005 -0.0920 C 0 0 0 0 0 0 2.6398 3.8761 -0.0616 N 0 0 0 0 0 0 4.9003 3.1240 -0.1138 N 0 0 0 0 0 0 0.0988 1.2437 -0.0252 N 0 0 0 0 0 0 0.1067 -0.0018 -0.0317 N 0 0 0 0 0 0 -1.1427 -0.6676 0.0036 C 0 0 0 0 0 0 -2.3879 0.0128 0.0479 C 0 0 0 0 0 0 -3.5931 -0.7184 0.0837 C 0 0 0 0 0 0 -3.5615 -2.1252 0.0729 C 0 0 0 0 0 0 -2.3318 -2.8084 0.0319 C 0 0 0 0 0 0 -1.1252 -2.0795 -0.0041 C 0 0 0 0 0 0 -5.0988 -3.0520 0.1305 S 0 0 0 0 0 0 -6.0587 -2.1721 -0.5549 O 0 0 0 0 0 0 -4.7797 -4.2981 -0.5843 O 0 0 0 0 0 0 -0.4202 4.1927 0.8922 H 0 0 0 0 0 0 0.5133 5.3718 -0.0227 H 0 0 0 0 0 0 -0.4757 4.1852 -0.8661 H 0 0 0 0 0 0 5.2223 4.0517 0.1127 H 0 0 0 0 0 0 5.5207 2.3632 0.1147 H 0 0 0 0 0 0 -2.4412 1.0907 0.0560 H 0 0 0 0 0 0 -4.5541 -0.2260 0.1190 H 0 0 0 0 0 0 -2.3423 -3.8888 0.0281 H 0 0 0 0 0 0 -0.1864 -2.6117 -0.0366 H 0 0 0 0 0 0 -5.3322 -3.2120 1.5735 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC04088001 > -0.376272 > 0.000107353 > 1 > ZINC04088001-527 $$$$ ZINC04088146 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 4.3076 3.8443 4.3985 C 0 0 0 0 0 0 4.0660 3.8338 5.7868 C 0 0 0 0 0 0 3.1422 2.9207 6.3397 C 0 0 0 0 0 0 2.4713 2.0157 5.4911 C 0 0 0 0 0 0 2.7198 2.0266 4.1055 C 0 0 0 0 0 0 3.6330 2.9465 3.5445 C 0 0 0 0 0 0 3.9161 2.9906 2.0988 C 0 0 0 0 0 0 3.0790 2.8594 1.0445 C 0 0 0 0 0 0 1.6192 2.7898 1.0461 C 0 0 0 0 0 0 0.9011 3.0430 2.0161 O 0 0 0 0 0 0 1.1387 2.4725 -0.1758 N 0 0 0 0 0 0 2.0061 2.5040 -1.2202 C 0 0 0 0 0 0 1.7263 2.3901 -2.8676 S 0 0 0 0 0 0 3.6077 2.7841 -0.6194 S 0 0 0 0 0 0 -0.2950 2.1721 -0.3555 C 0 0 0 0 0 0 -0.5299 0.6716 -0.1773 C 0 0 0 0 0 0 0.4735 -0.0583 0.0002 O 0 0 0 0 0 0 2.8678 2.9048 7.7940 C 0 0 0 0 0 0 3.4289 3.6339 8.6128 O 0 0 0 0 0 0 5.0104 4.5541 3.9876 H 0 0 0 0 0 0 4.5859 4.5335 6.4261 H 0 0 0 0 0 0 1.7565 1.3087 5.8878 H 0 0 0 0 0 0 2.1952 1.3233 3.4724 H 0 0 0 0 0 0 4.9687 3.0374 1.8646 H 0 0 0 0 0 0 -0.6829 2.4731 -1.3271 H 0 0 0 0 0 0 -0.9144 2.6959 0.3727 H 0 0 0 0 0 0 2.1139 2.1792 8.1003 H 0 0 0 0 0 0 -1.7137 0.2829 -0.2271 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC04088146 > -32.2935 > 3.46206e-05 > 1 > ZINC04088146-528 $$$$ ZINC04091246 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -6.2705 2.0151 6.7080 C 0 0 0 0 0 0 -5.1674 2.7621 6.2712 C 0 0 0 0 0 0 -4.3104 2.2680 5.2587 C 0 0 0 0 0 0 -4.5536 0.9877 4.6724 C 0 0 0 0 0 0 -5.6913 0.2476 5.1211 C 0 0 0 0 0 0 -6.5283 0.7658 6.1280 C 0 0 0 0 0 0 -6.1641 -1.2955 4.4923 Cl 0 0 0 0 0 0 -3.6155 0.4547 3.6187 C 0 0 0 0 0 0 -3.6453 -0.7075 3.2210 O 0 0 0 0 0 0 -2.6125 1.4149 3.0719 C 0 0 0 0 0 0 -1.8447 1.0363 1.9426 C 0 0 0 0 0 0 -0.8840 1.9121 1.4043 C 0 0 0 0 0 0 -0.6714 3.1754 1.9818 C 0 0 0 0 0 0 -1.4226 3.5621 3.1079 C 0 0 0 0 0 0 -2.3958 2.6913 3.6572 C 0 0 0 0 0 0 -3.1711 3.1378 4.8420 C 0 0 0 0 0 0 -2.9080 4.1852 5.4361 O 0 0 0 0 0 0 0.0575 1.4193 -0.0430 S 0 0 0 0 0 0 0.2662 -0.0222 0.1613 O 0 0 0 0 0 0 1.2760 2.2405 0.0373 O 0 0 0 0 0 0 -6.9203 2.4020 7.4796 H 0 0 0 0 0 0 -4.9843 3.7296 6.7202 H 0 0 0 0 0 0 -7.3832 0.1919 6.4551 H 0 0 0 0 0 0 -1.9707 0.0750 1.4617 H 0 0 0 0 0 0 0.0710 3.8279 1.5445 H 0 0 0 0 0 0 -1.2460 4.5360 3.5423 H 0 0 0 0 0 0 -0.8474 1.7629 -1.1498 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 16 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC04091246 > 40.6952 > 0.000133471 > 1 > ZINC04091246-529 $$$$ ZINC04091250 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -2.3044 0.8720 1.3015 C 0 0 0 0 0 0 -2.1747 -0.5290 1.3198 C 0 0 0 0 0 0 -0.9872 -1.1308 0.8609 C 0 0 0 0 0 0 0.0830 -0.3353 0.3905 C 0 0 0 0 0 0 -0.0467 1.0727 0.3720 C 0 0 0 0 0 0 -1.2465 1.6697 0.8246 C 0 0 0 0 0 0 1.0552 1.9225 -0.1531 C 0 0 0 0 0 0 0.8112 3.0516 -0.5777 O 0 0 0 0 0 0 2.4231 1.3019 -0.1156 C 0 0 0 0 0 0 3.5887 2.1148 -0.0933 C 0 0 0 0 0 0 4.8582 1.5271 -0.0697 C 0 0 0 0 0 0 5.0376 0.1338 -0.0304 C 0 0 0 0 0 0 3.8753 -0.6992 -0.0029 C 0 0 0 0 0 0 2.5653 -0.1236 -0.0821 C 0 0 0 0 0 0 1.3221 -0.9819 -0.1176 C 0 0 0 0 0 0 1.2864 -2.1392 -0.5442 O 0 0 0 0 0 0 4.0351 -2.0278 0.1382 N 0 0 0 0 0 0 6.4698 -0.3797 -0.0280 C 0 0 0 0 0 0 6.6899 -1.6103 -0.1292 O 0 0 0 0 0 0 3.5549 3.8482 -0.0631 Cl 0 0 0 0 0 0 -3.2164 1.3357 1.6487 H 0 0 0 0 0 0 -2.9862 -1.1439 1.6813 H 0 0 0 0 0 0 -0.8951 -2.2086 0.8698 H 0 0 0 0 0 0 -1.3561 2.7457 0.8054 H 0 0 0 0 0 0 5.7294 2.1669 -0.0699 H 0 0 0 0 0 0 3.4696 -2.6280 -0.4439 H 0 0 0 0 0 0 5.0472 -2.2379 0.0571 H 0 0 0 0 0 0 7.4047 0.4490 0.0543 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 15 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC04091250 > 63.1389 > 9.91133e-05 > 1 > ZINC04091250-530 $$$$ ZINC04093759 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 6.3504 1.2528 -0.0222 C 0 0 0 0 0 0 5.6098 1.6756 -1.1429 C 0 0 0 0 0 0 4.2063 1.5597 -1.1459 C 0 0 0 0 0 0 3.5338 1.0239 -0.0237 C 0 0 0 0 0 0 4.2829 0.5979 1.0966 C 0 0 0 0 0 0 5.6865 0.7133 1.0965 C 0 0 0 0 0 0 2.1145 0.8968 -0.0258 N 0 0 0 0 0 0 1.4955 -0.2928 -0.0295 C 0 0 0 0 0 0 2.0192 -1.4078 -0.0289 O 0 0 0 0 0 0 -0.0034 -0.0708 -0.0536 C 0 0 2 0 0 0 -0.4208 -0.4117 -1.0014 H 0 0 0 0 0 0 0.0025 1.3765 0.0069 N 0 0 0 0 0 0 1.2298 1.9308 0.0021 C 0 0 0 0 0 0 1.5087 3.5717 0.0531 S 0 0 0 0 0 0 -0.7488 -0.6758 1.1458 C 0 0 0 0 0 0 -2.4577 -0.0678 1.1320 S 0 0 0 0 0 0 -3.0972 -0.9220 2.6121 C 0 0 0 0 0 0 -4.5507 -0.7069 3.0345 C 0 0 0 0 0 0 -5.2173 0.1666 2.4389 O 0 0 0 0 0 0 7.4269 1.3427 -0.0202 H 0 0 0 0 0 0 6.1165 2.0919 -2.0010 H 0 0 0 0 0 0 3.6457 1.8906 -2.0082 H 0 0 0 0 0 0 3.7829 0.1798 1.9584 H 0 0 0 0 0 0 6.2523 0.3867 1.9566 H 0 0 0 0 0 0 -0.8448 1.9170 0.1174 H 0 0 0 0 0 0 -0.7507 -1.7649 1.0849 H 0 0 0 0 0 0 -0.2746 -0.4018 2.0895 H 0 0 0 0 0 0 -2.9632 -1.9938 2.4715 H 0 0 0 0 0 0 -2.4799 -0.6400 3.4638 H 0 0 0 0 0 0 -4.9638 -1.4299 3.9664 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 15 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04093759 > 10_S_12_15_8_11 > 22.1989 > 8.17384e-05 > 1 > 10_S_12_15_8_11 > 10_S_12_15_8_11 > ZINC04093759-531 $$$$ ZINC04094431 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 7.9676 -0.0279 -0.8577 C 0 0 0 0 0 0 8.4693 -0.0979 0.4555 C 0 0 0 0 0 0 7.8320 -0.9181 1.4062 C 0 0 0 0 0 0 6.6952 -1.6691 1.0501 C 0 0 0 0 0 0 6.1902 -1.6047 -0.2692 C 0 0 0 0 0 0 6.8329 -0.7795 -1.2185 C 0 0 0 0 0 0 4.9543 -2.3993 -0.6757 C 0 0 0 0 0 0 3.6346 -1.7152 -0.3278 C 0 0 0 0 0 0 2.5688 -2.5763 0.3605 C 0 0 0 0 0 0 2.7133 -3.7756 0.5978 O 0 0 0 0 0 0 1.4375 -1.9140 0.6604 N 0 0 0 0 0 0 0.7011 -2.4213 1.1182 H 0 0 0 0 0 0 1.2197 -0.5532 0.3377 C 0 0 0 0 0 0 0.0042 0.0804 0.6569 C 0 0 0 0 0 0 -0.1804 1.4324 0.3091 C 0 0 0 0 0 0 0.8391 2.1529 -0.3535 C 0 0 0 0 0 0 2.0561 1.5043 -0.6634 C 0 0 0 0 0 0 2.2562 0.1522 -0.3229 C 0 0 0 0 0 0 3.4697 -0.4828 -0.6394 N 0 0 0 0 0 0 0.6277 3.5949 -0.7258 C 0 0 0 0 0 0 1.5449 4.2057 -1.3179 O 0 0 0 0 0 0 5.8165 -2.8299 2.4533 Br 0 0 0 0 0 0 8.4433 0.6127 -1.5867 H 0 0 0 0 0 0 9.3342 0.4849 0.7362 H 0 0 0 0 0 0 8.2083 -0.9687 2.4169 H 0 0 0 0 0 0 6.4416 -0.7024 -2.2231 H 0 0 0 0 0 0 5.0144 -3.3901 -0.2262 H 0 0 0 0 0 0 4.9714 -2.5673 -1.7520 H 0 0 0 0 0 0 -0.7888 -0.4506 1.1602 H 0 0 0 0 0 0 -1.1075 1.9365 0.5434 H 0 0 0 0 0 0 2.8315 2.0629 -1.1683 H 0 0 0 0 0 0 -0.4633 4.1334 -0.4318 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 19 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04094431 > 13.1951 > 9.21776e-05 > 1 > ZINC04094431-532 $$$$ ZINC04094431 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 7.7418 0.2437 0.1475 C 0 0 0 0 0 0 8.6082 -0.6278 0.8323 C 0 0 0 0 0 0 8.2956 -1.9976 0.9208 C 0 0 0 0 0 0 7.1200 -2.5035 0.3316 C 0 0 0 0 0 0 6.2421 -1.6288 -0.3539 C 0 0 0 0 0 0 6.5665 -0.2565 -0.4438 C 0 0 0 0 0 0 4.9554 -2.1260 -1.0022 C 0 0 0 0 0 0 3.7110 -1.4700 -0.4259 C 0 0 0 0 0 0 3.0620 -1.9689 0.7281 C 0 0 0 0 0 0 3.5186 -3.0738 1.3730 O 0 0 0 0 0 0 1.9665 -1.3743 1.2373 N 0 0 0 0 0 0 2.9775 -3.2349 2.1293 H 0 0 0 0 0 0 1.5055 -0.2673 0.5993 C 0 0 0 0 0 0 0.3657 0.3954 1.0961 C 0 0 0 0 0 0 -0.1294 1.5479 0.4526 C 0 0 0 0 0 0 0.5098 2.0522 -0.6979 C 0 0 0 0 0 0 1.6489 1.3885 -1.1974 C 0 0 0 0 0 0 2.1588 0.2395 -0.5710 C 0 0 0 0 0 0 3.2584 -0.3745 -1.0748 N 0 0 0 0 0 0 -0.0126 3.2832 -1.3861 C 0 0 0 0 0 0 0.5894 3.6970 -2.4015 O 0 0 0 0 0 0 6.7540 -4.4874 0.4874 Br 0 0 0 0 0 0 7.9721 1.2974 0.0765 H 0 0 0 0 0 0 9.5096 -0.2464 1.2888 H 0 0 0 0 0 0 8.9589 -2.6702 1.4435 H 0 0 0 0 0 0 5.9022 0.4213 -0.9634 H 0 0 0 0 0 0 4.8487 -3.2056 -0.9208 H 0 0 0 0 0 0 5.0067 -1.9169 -2.0710 H 0 0 0 0 0 0 -0.1315 0.0206 1.9753 H 0 0 0 0 0 0 -1.0027 2.0702 0.8213 H 0 0 0 0 0 0 2.1216 1.7926 -2.0802 H 0 0 0 0 0 0 -1.0264 3.8436 -0.9147 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04094431 > 9.64627 > 0.000141177 > 1 > ZINC04094431-533 $$$$ ZINC04094432 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 7.8971 0.1129 -0.6110 C 0 0 0 0 0 0 8.4993 -0.2419 0.6102 C 0 0 0 0 0 0 7.9490 -1.2792 1.3868 C 0 0 0 0 0 0 6.7991 -1.9657 0.9494 C 0 0 0 0 0 0 6.1923 -1.6153 -0.2812 C 0 0 0 0 0 0 6.7501 -0.5723 -1.0541 C 0 0 0 0 0 0 4.9427 -2.3292 -0.7890 C 0 0 0 0 0 0 3.6402 -1.6521 -0.3747 C 0 0 0 0 0 0 2.6758 -2.4616 0.5007 C 0 0 0 0 0 0 2.8812 -3.6255 0.8441 O 0 0 0 0 0 0 1.5583 -1.7972 0.8448 N 0 0 0 0 0 0 0.8866 -2.2717 1.4216 H 0 0 0 0 0 0 1.2680 -0.4802 0.4150 C 0 0 0 0 0 0 0.0714 0.1570 0.7930 C 0 0 0 0 0 0 -0.1867 1.4644 0.3381 C 0 0 0 0 0 0 0.7409 2.1369 -0.4895 C 0 0 0 0 0 0 1.9397 1.4852 -0.8580 C 0 0 0 0 0 0 2.2125 0.1774 -0.4118 C 0 0 0 0 0 0 3.4075 -0.4609 -0.7866 N 0 0 0 0 0 0 0.4522 3.5317 -0.9731 C 0 0 0 0 0 0 1.2895 4.1001 -1.7086 O 0 0 0 0 0 0 6.1630 -3.2259 1.9452 Cl 0 0 0 0 0 0 8.3054 0.9184 -1.2047 H 0 0 0 0 0 0 9.3754 0.2872 0.9552 H 0 0 0 0 0 0 8.4054 -1.5479 2.3278 H 0 0 0 0 0 0 6.2818 -0.2787 -1.9834 H 0 0 0 0 0 0 4.9600 -3.3750 -0.4847 H 0 0 0 0 0 0 4.9739 -2.3542 -1.8780 H 0 0 0 0 0 0 -0.6519 -0.3378 1.4224 H 0 0 0 0 0 0 -1.1007 1.9706 0.6158 H 0 0 0 0 0 0 2.6445 2.0072 -1.4896 H 0 0 0 0 0 0 -0.6198 4.0748 -0.6233 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 19 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04094432 > 14.0726 > 0.000132564 > 1 > ZINC04094432-534 $$$$ ZINC04094432 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 7.7457 0.2528 0.1250 C 0 0 0 0 0 0 8.6040 -0.6043 0.8372 C 0 0 0 0 0 0 8.2892 -1.9715 0.9525 C 0 0 0 0 0 0 7.1191 -2.4899 0.3622 C 0 0 0 0 0 0 6.2487 -1.6291 -0.3525 C 0 0 0 0 0 0 6.5763 -0.2594 -0.4676 C 0 0 0 0 0 0 4.9661 -2.1325 -1.0078 C 0 0 0 0 0 0 3.7152 -1.4849 -0.4355 C 0 0 0 0 0 0 3.0506 -2.0029 0.7012 C 0 0 0 0 0 0 3.4953 -3.1206 1.3322 O 0 0 0 0 0 0 1.9490 -1.4158 1.2061 N 0 0 0 0 0 0 2.9499 -3.2859 2.0844 H 0 0 0 0 0 0 1.4967 -0.2981 0.5807 C 0 0 0 0 0 0 0.3506 0.3566 1.0736 C 0 0 0 0 0 0 -0.1366 1.5191 0.4422 C 0 0 0 0 0 0 0.5170 2.0417 -0.6921 C 0 0 0 0 0 0 1.6628 1.3862 -1.1872 C 0 0 0 0 0 0 2.1649 0.2273 -0.5727 C 0 0 0 0 0 0 3.2708 -0.3788 -1.0721 N 0 0 0 0 0 0 0.0025 3.2828 -1.3677 C 0 0 0 0 0 0 0.6166 3.7124 -2.3692 O 0 0 0 0 0 0 6.8024 -4.1810 0.5325 Cl 0 0 0 0 0 0 7.9775 1.3045 0.0340 H 0 0 0 0 0 0 9.5008 -0.2137 1.2950 H 0 0 0 0 0 0 8.9478 -2.6308 1.4978 H 0 0 0 0 0 0 5.9181 0.4080 -1.0080 H 0 0 0 0 0 0 4.8631 -3.2136 -0.9364 H 0 0 0 0 0 0 5.0206 -1.9164 -2.0751 H 0 0 0 0 0 0 -0.1577 -0.0323 1.9401 H 0 0 0 0 0 0 -1.0147 2.0354 0.8079 H 0 0 0 0 0 0 2.1467 1.8042 -2.0574 H 0 0 0 0 0 0 -1.0176 3.8354 -0.9006 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04094432 > 10.491 > 0.000168201 > 1 > ZINC04094432-535 $$$$ ZINC04094433 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.9721 -3.5136 0.5412 C 0 0 0 0 0 0 5.2042 -4.7333 -0.1242 C 0 0 0 0 0 0 6.2348 -4.8326 -1.0786 C 0 0 0 0 0 0 7.0325 -3.7084 -1.3717 C 0 0 0 0 0 0 6.7996 -2.4878 -0.7084 C 0 0 0 0 0 0 5.7701 -2.3854 0.2526 C 0 0 0 0 0 0 5.5198 -1.0676 0.9718 C 0 0 0 0 0 0 4.3006 -0.3168 0.4569 C 0 0 0 0 0 0 4.5300 0.6154 -0.7354 C 0 0 0 0 0 0 5.6326 0.7841 -1.2575 O 0 0 0 0 0 0 3.4202 1.2455 -1.1595 N 0 0 0 0 0 0 3.4999 1.8704 -1.9421 H 0 0 0 0 0 0 2.1499 1.0786 -0.5563 C 0 0 0 0 0 0 1.0238 1.7711 -1.0392 C 0 0 0 0 0 0 -0.2223 1.5835 -0.4109 C 0 0 0 0 0 0 -0.3496 0.7106 0.6933 C 0 0 0 0 0 0 0.7896 0.0205 1.1660 C 0 0 0 0 0 0 2.0434 0.1972 0.5492 C 0 0 0 0 0 0 3.1693 -0.4945 1.0303 N 0 0 0 0 0 0 -1.6853 0.5200 1.3580 C 0 0 0 0 0 0 -1.7669 -0.2589 2.3335 O 0 0 0 0 0 0 8.0242 -3.7981 -2.2900 F 0 0 0 0 0 0 6.4558 -6.0089 -1.7130 F 0 0 0 0 0 0 4.1720 -3.4419 1.2663 H 0 0 0 0 0 0 4.5888 -5.5935 0.0940 H 0 0 0 0 0 0 7.4105 -1.6293 -0.9486 H 0 0 0 0 0 0 6.4017 -0.4297 0.9032 H 0 0 0 0 0 0 5.3864 -1.2697 2.0351 H 0 0 0 0 0 0 1.0973 2.4431 -1.8801 H 0 0 0 0 0 0 -1.0992 2.1067 -0.7660 H 0 0 0 0 0 0 0.6825 -0.6454 2.0106 H 0 0 0 0 0 0 -2.6697 1.1503 0.9108 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 19 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04094433 > 19.8196 > 0.00018687 > 1 > ZINC04094433-536 $$$$ ZINC04094433 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.9263 -3.3796 0.0522 C 0 0 0 0 0 0 5.3334 -4.5584 -0.6028 C 0 0 0 0 0 0 6.6560 -4.6870 -1.0687 C 0 0 0 0 0 0 7.5728 -3.6337 -0.8793 C 0 0 0 0 0 0 7.1659 -2.4532 -0.2270 C 0 0 0 0 0 0 5.8401 -2.3202 0.2402 C 0 0 0 0 0 0 5.3960 -1.0476 0.9462 C 0 0 0 0 0 0 4.1717 -0.4026 0.3152 C 0 0 0 0 0 0 4.1813 0.1163 -1.0025 C 0 0 0 0 0 0 5.2877 -0.0006 -1.7887 O 0 0 0 0 0 0 3.0946 0.7119 -1.5312 N 0 0 0 0 0 0 5.7676 -0.7871 -1.5814 H 0 0 0 0 0 0 1.9822 0.7879 -0.7571 C 0 0 0 0 0 0 0.8183 1.3969 -1.2664 C 0 0 0 0 0 0 -0.3502 1.4779 -0.4812 C 0 0 0 0 0 0 -0.3688 0.9499 0.8257 C 0 0 0 0 0 0 0.7959 0.3427 1.3374 C 0 0 0 0 0 0 1.9694 0.2521 0.5716 C 0 0 0 0 0 0 3.0727 -0.3397 1.0949 N 0 0 0 0 0 0 -1.6125 1.0296 1.6674 C 0 0 0 0 0 0 -1.5814 0.5441 2.8200 O 0 0 0 0 0 0 8.8468 -3.7513 -1.3232 F 0 0 0 0 0 0 7.0433 -5.8229 -1.6963 F 0 0 0 0 0 0 3.9081 -3.2888 0.4090 H 0 0 0 0 0 0 4.6313 -5.3663 -0.7480 H 0 0 0 0 0 0 7.8832 -1.6575 -0.0851 H 0 0 0 0 0 0 6.2020 -0.3130 0.9509 H 0 0 0 0 0 0 5.1922 -1.2839 1.9918 H 0 0 0 0 0 0 0.8225 1.8017 -2.2651 H 0 0 0 0 0 0 -1.2530 1.9411 -0.8578 H 0 0 0 0 0 0 0.7581 -0.0534 2.3412 H 0 0 0 0 0 0 -2.6271 1.5758 1.1815 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04094433 > 18.2524 > 0.000158863 > 1 > ZINC04094433-537 $$$$ ZINC04095101 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.2379 -2.6939 -1.0680 C 0 0 0 0 0 0 -0.8661 -1.4549 -0.4432 C 0 0 0 0 0 0 -2.0633 -1.4978 -0.1628 O 0 0 0 0 0 0 -0.0129 -0.2714 -0.2009 C 0 0 0 0 0 0 -0.4117 1.0051 -0.1776 C 0 0 0 0 0 0 0.7188 1.8545 0.0930 C 0 0 0 0 0 0 0.6844 3.0802 0.1884 O 0 0 0 0 0 0 1.7950 1.0499 0.2121 N 0 0 0 0 0 0 1.4698 -0.3753 0.0717 C 0 0 1 0 0 0 1.9673 -0.7457 -0.8230 H 0 0 0 0 0 0 1.8143 -1.2054 1.3140 C 0 0 0 0 0 0 1.3782 -0.7638 2.5855 C 0 0 0 0 0 0 1.6865 -1.4961 3.7471 C 0 0 0 0 0 0 2.4375 -2.6811 3.6510 C 0 0 0 0 0 0 2.8765 -3.1302 2.3918 C 0 0 0 0 0 0 2.5707 -2.4022 1.2251 C 0 0 0 0 0 0 3.1296 -3.0216 -0.2886 Cl 0 0 0 0 0 0 3.1779 1.4857 0.4151 C 0 0 0 0 0 0 3.9829 1.4603 -0.9017 C 0 0 0 0 0 0 5.4653 1.7721 -0.6940 C 0 0 0 0 0 0 5.8680 1.9973 0.4680 O 0 0 0 0 0 0 -1.6365 1.5126 -0.3789 O 0 0 0 0 0 0 0.2058 -3.3192 -0.2942 H 0 0 0 0 0 0 -0.9972 -3.2767 -1.5886 H 0 0 0 0 0 0 0.5348 -2.4179 -1.7850 H 0 0 0 0 0 0 0.8095 0.1502 2.6779 H 0 0 0 0 0 0 1.3542 -1.1415 4.7122 H 0 0 0 0 0 0 2.6837 -3.2411 4.5410 H 0 0 0 0 0 0 3.4588 -4.0364 2.3162 H 0 0 0 0 0 0 3.2047 2.4911 0.8396 H 0 0 0 0 0 0 3.6553 0.8401 1.1534 H 0 0 0 0 0 0 3.9289 0.4797 -1.3721 H 0 0 0 0 0 0 3.5808 2.1831 -1.6108 H 0 0 0 0 0 0 -1.5372 2.4529 -0.2947 H 0 0 0 0 0 0 6.1735 1.7664 -1.7220 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 22 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC04095101 > 9_R_8_11_4_10 > 11.9599 > 8.41713e-05 > 1 > 9_R_8_11_4_10 > 9_R_8_11_4_10 > ZINC04095101-538 $$$$ ZINC04095101 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.3518 -2.8112 -0.7982 C 0 0 0 0 0 0 -0.7882 -1.3698 -0.6192 C 0 0 0 0 0 0 -2.0992 -1.2530 -0.8915 O 0 0 0 0 0 0 0.0036 -0.3384 -0.2457 C 0 0 0 0 0 0 -0.4481 1.0448 -0.1236 C 0 0 0 0 0 0 0.7711 1.9018 0.1992 C 0 0 0 0 0 0 0.7573 3.1217 0.3745 O 0 0 0 0 0 0 1.8247 1.0664 0.2392 N 0 0 0 0 0 0 1.4908 -0.3539 0.0644 C 0 0 1 0 0 0 2.0152 -0.7074 -0.8220 H 0 0 0 0 0 0 1.8314 -1.1963 1.3004 C 0 0 0 0 0 0 1.3896 -0.7714 2.5764 C 0 0 0 0 0 0 1.6943 -1.5176 3.7302 C 0 0 0 0 0 0 2.4472 -2.7002 3.6229 C 0 0 0 0 0 0 2.8933 -3.1321 2.3604 C 0 0 0 0 0 0 2.5922 -2.3902 1.2014 C 0 0 0 0 0 0 3.1670 -2.9892 -0.3145 Cl 0 0 0 0 0 0 3.2197 1.4740 0.4211 C 0 0 0 0 0 0 3.9584 1.5860 -0.9293 C 0 0 0 0 0 0 5.4632 1.8009 -0.7627 C 0 0 0 0 0 0 5.9223 1.9142 0.3947 O 0 0 0 0 0 0 -1.6080 1.4541 -0.2525 O 0 0 0 0 0 0 -0.0478 -3.2372 0.1581 H 0 0 0 0 0 0 -1.1491 -3.4352 -1.2047 H 0 0 0 0 0 0 0.4942 -2.8671 -1.4836 H 0 0 0 0 0 0 0.8218 0.1409 2.6831 H 0 0 0 0 0 0 1.3588 -1.1753 4.6986 H 0 0 0 0 0 0 2.6910 -3.2708 4.5068 H 0 0 0 0 0 0 3.4785 -4.0357 2.2760 H 0 0 0 0 0 0 3.2780 2.4279 0.9488 H 0 0 0 0 0 0 3.7278 0.7516 1.0616 H 0 0 0 0 0 0 3.8330 0.6783 -1.5178 H 0 0 0 0 0 0 3.5598 2.4116 -1.5181 H 0 0 0 0 0 0 -2.3382 -0.3391 -0.7719 H 0 0 0 0 0 0 6.1295 1.8371 -1.8176 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 4 2 0 0 0 2 3 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 22 2 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC04095101 > 9_R_8_11_4_10 > 29.5086 > 7.85014e-05 > 1 > 9_R_8_11_4_10 > 9_R_8_11_4_10 > ZINC04095101-539 $$$$ ZINC04095101 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -1.7067 -1.5853 -1.3677 C 0 0 0 0 0 0 -0.2931 -1.4978 -0.8161 C 0 0 0 0 0 0 0.3063 -2.6930 -0.9330 O 0 0 0 0 0 0 0.3178 -0.4098 -0.2920 C 0 0 0 0 0 0 -0.2730 0.9292 -0.1931 C 0 0 0 0 0 0 0.8235 1.8737 0.2930 C 0 0 0 0 0 0 0.6916 3.0814 0.5197 O 0 0 0 0 0 0 1.9314 1.1293 0.4485 N 0 0 0 0 0 0 1.7297 -0.3134 0.2608 C 0 0 1 0 0 0 2.4216 -0.6590 -0.5057 H 0 0 0 0 0 0 1.9077 -1.1078 1.5644 C 0 0 0 0 0 0 1.3843 -0.5961 2.7770 C 0 0 0 0 0 0 1.5342 -1.3027 3.9850 C 0 0 0 0 0 0 2.2101 -2.5353 3.9980 C 0 0 0 0 0 0 2.7319 -3.0569 2.8004 C 0 0 0 0 0 0 2.5847 -2.3546 1.5880 C 0 0 0 0 0 0 3.2396 -3.0689 0.1582 Cl 0 0 0 0 0 0 3.2787 1.6685 0.6627 C 0 0 0 0 0 0 3.9233 2.2644 -0.6149 C 0 0 0 0 0 0 3.9108 1.2943 -1.7951 C 0 0 0 0 0 0 4.9790 0.7042 -2.0522 O 0 0 0 0 0 0 -1.4524 1.2548 -0.3732 O 0 0 0 0 0 0 -1.8330 -0.8755 -2.1862 H 0 0 0 0 0 0 -1.9414 -2.5801 -1.7487 H 0 0 0 0 0 0 -2.4318 -1.3409 -0.5912 H 0 0 0 0 0 0 0.8626 0.3495 2.7934 H 0 0 0 0 0 0 1.1311 -0.8954 4.9011 H 0 0 0 0 0 0 2.3291 -3.0801 4.9229 H 0 0 0 0 0 0 3.2509 -4.0039 2.8058 H 0 0 0 0 0 0 3.2414 2.4300 1.4416 H 0 0 0 0 0 0 3.9238 0.8746 1.0406 H 0 0 0 0 0 0 3.3899 3.1645 -0.9203 H 0 0 0 0 0 0 4.9515 2.5646 -0.4152 H 0 0 0 0 0 0 1.2236 -2.5866 -0.7143 H 0 0 0 0 0 0 2.8103 1.1000 -2.3576 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 4 2 0 0 0 2 3 1 0 0 0 3 34 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 22 2 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC04095101 > 9_R_8_11_4_10 > 19.4289 > 6.34679e-05 > 1 > 9_R_8_11_4_10 > 9_R_8_11_4_10 > ZINC04095101-540 $$$$ ZINC04095101 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.2204 -2.9371 -1.4606 C 0 0 0 0 0 0 -0.1555 -1.8488 -0.3978 C 0 0 0 0 0 0 -0.7955 -1.9662 0.6494 O 0 0 0 0 0 0 0.7459 -0.6456 -0.6990 C 0 0 1 0 0 0 -0.0358 0.6549 -0.6087 C 0 0 0 0 0 0 0.8456 1.6930 0.0691 C 0 0 0 0 0 0 0.5572 2.8799 0.2558 O 0 0 0 0 0 0 1.9924 1.0721 0.3871 N 0 0 0 0 0 0 1.9733 -0.3886 0.2230 C 0 0 1 0 0 0 2.8728 -0.6683 -0.3253 H 0 0 0 0 0 0 1.9927 -1.1405 1.5689 C 0 0 0 0 0 0 1.5021 -0.5290 2.7496 C 0 0 0 0 0 0 1.5242 -1.2128 3.9797 C 0 0 0 0 0 0 2.0367 -2.5201 4.0491 C 0 0 0 0 0 0 2.5220 -3.1413 2.8841 C 0 0 0 0 0 0 2.5012 -2.4628 1.6499 C 0 0 0 0 0 0 3.0897 -3.2953 0.2543 Cl 0 0 0 0 0 0 3.2585 1.7643 0.6489 C 0 0 0 0 0 0 3.9181 2.3641 -0.6232 C 0 0 0 0 0 0 4.0401 1.3659 -1.7765 C 0 0 0 0 0 0 5.1734 0.8971 -2.0009 O 0 0 0 0 0 0 -1.1844 0.8386 -1.0324 O 0 0 0 0 0 0 -0.7201 -3.8217 -1.0672 H 0 0 0 0 0 0 -0.7725 -2.5780 -2.3287 H 0 0 0 0 0 0 0.7854 -3.2150 -1.7756 H 0 0 0 0 0 0 1.0972 0.4718 2.7284 H 0 0 0 0 0 0 1.1438 -0.7315 4.8690 H 0 0 0 0 0 0 2.0529 -3.0476 4.9911 H 0 0 0 0 0 0 2.9103 -4.1476 2.9311 H 0 0 0 0 0 0 3.0904 2.5548 1.3803 H 0 0 0 0 0 0 3.9561 1.0642 1.1096 H 0 0 0 0 0 0 3.3315 3.2087 -0.9841 H 0 0 0 0 0 0 4.9077 2.7540 -0.3864 H 0 0 0 0 0 0 1.0949 -0.7113 -1.7300 H 0 0 0 0 0 0 2.9821 1.0292 -2.3554 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 4 1 0 0 0 2 3 2 0 0 0 4 34 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 22 2 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC04095101 > 4_S_5_2_9_34 > 9_R_8_11_4_10 > -7.34955 > 0.000124164 > 1 > 4_S_5_2_9_34 > 9_R_8_11_4_10 > 4_S_5_2_9_34 > 9_R_8_11_4_10 > ZINC04095101-541 $$$$ ZINC04103649 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.9628 6.3949 -0.1107 C 0 0 0 0 0 0 0.1889 5.5802 0.0471 O 0 0 0 0 0 0 0.0212 4.2127 0.0525 C 0 0 0 0 0 0 1.1800 3.4269 0.2003 C 0 0 0 0 0 0 1.1020 2.0208 0.2165 C 0 0 0 0 0 0 -0.1427 1.3659 0.0848 C 0 0 0 0 0 0 -1.3057 2.1536 -0.0625 C 0 0 0 0 0 0 -1.2290 3.5606 -0.0797 C 0 0 0 0 0 0 -0.2323 -0.1031 0.1073 C 0 0 0 0 0 0 -1.3619 -0.8843 0.2040 C 0 0 0 0 0 0 -1.0130 -2.5922 0.1905 S 0 0 0 0 0 0 0.6943 -2.1921 0.0516 C 0 0 0 0 0 0 0.9328 -0.8797 0.0220 N 0 0 0 0 0 0 1.7852 -3.0807 -0.0285 N 0 0 0 0 0 0 1.7674 -4.4196 -0.0141 C 0 0 0 0 0 0 0.7418 -5.0954 0.0798 O 0 0 0 0 0 0 3.1158 -4.9332 -0.1228 C 0 0 0 0 0 0 3.3723 -6.2520 -0.1069 C 0 0 0 0 0 0 4.7905 -6.8379 -0.2184 C 0 0 0 0 0 0 5.7218 -6.0702 0.1102 O 0 0 0 0 0 0 -1.4585 6.2038 -1.0634 H 0 0 0 0 0 0 -1.6723 6.2439 0.7040 H 0 0 0 0 0 0 -0.6657 7.4435 -0.0986 H 0 0 0 0 0 0 2.1415 3.9082 0.3023 H 0 0 0 0 0 0 2.0087 1.4447 0.3330 H 0 0 0 0 0 0 -2.2705 1.6834 -0.1708 H 0 0 0 0 0 0 -2.1461 4.1162 -0.1970 H 0 0 0 0 0 0 -2.3867 -0.5641 0.2883 H 0 0 0 0 0 0 2.6948 -2.6596 -0.1037 H 0 0 0 0 0 0 3.9610 -4.2658 -0.2179 H 0 0 0 0 0 0 2.5657 -6.9631 -0.0136 H 0 0 0 0 0 0 4.8646 -7.9980 -0.6717 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04103649 > -48.5997 > 0.000105317 > 1 > ZINC04103649-542 $$$$ ZINC04107161 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.1282 -0.1661 -0.1451 C 0 0 0 0 0 0 0.3758 1.0859 -0.7430 C 0 0 0 0 0 0 1.6980 1.5019 -0.9836 C 0 0 0 0 0 0 2.7725 0.6680 -0.6226 C 0 0 0 0 0 0 2.5272 -0.5849 -0.0244 C 0 0 0 0 0 0 1.1989 -1.0177 0.2081 C 0 0 0 0 0 0 0.9100 -2.3407 0.8628 C 0 0 0 0 0 0 -0.0555 -2.4545 1.6154 O 0 0 0 0 0 0 1.7628 -3.3210 0.5372 N 0 0 0 0 0 0 1.7368 -4.6768 0.9297 C 0 0 0 0 0 0 0.6088 -5.3476 1.1954 N 0 0 0 0 0 0 0.8625 -6.6975 1.4076 N 0 0 0 0 0 0 2.1656 -6.9913 1.2842 C 0 0 0 0 0 0 3.2178 -5.6037 1.0417 S 0 0 0 0 0 0 2.8224 -8.6127 1.4396 S 0 0 0 0 0 0 2.2002 -9.2537 -0.1524 C 0 0 0 0 0 0 2.5785 -8.5362 -1.4513 C 0 0 0 0 0 0 3.3055 -7.5204 -1.3812 O 0 0 0 0 0 0 1.9371 2.7057 -1.5548 F 0 0 0 0 0 0 -0.8897 -0.4794 0.0437 H 0 0 0 0 0 0 -0.4472 1.7295 -1.0154 H 0 0 0 0 0 0 3.7855 0.9964 -0.8020 H 0 0 0 0 0 0 3.3688 -1.1987 0.2620 H 0 0 0 0 0 0 2.5250 -3.0712 -0.0683 H 0 0 0 0 0 0 2.5239 -10.2887 -0.2483 H 0 0 0 0 0 0 1.1120 -9.2744 -0.1047 H 0 0 0 0 0 0 2.1247 -9.0213 -2.5081 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC04107161 > -24.3737 > 9.39899e-05 > 1 > ZINC04107161-543 $$$$ ZINC04107167 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.2269 2.4007 -0.6262 C 0 0 0 0 0 0 -0.7774 2.4152 0.3766 O 0 0 0 0 0 0 -0.7653 3.4439 1.2932 C 0 0 0 0 0 0 0.1733 4.5056 1.2874 C 0 0 0 0 0 0 0.1149 5.5126 2.2696 C 0 0 0 0 0 0 -0.8827 5.4777 3.2614 C 0 0 0 0 0 0 -1.8377 4.4352 3.2705 C 0 0 0 0 0 0 -1.7587 3.4205 2.2923 C 0 0 0 0 0 0 -2.9037 4.3736 4.3266 C 0 0 0 0 0 0 -3.3340 3.2890 4.7171 O 0 0 0 0 0 0 -3.4070 5.5671 4.6628 N 0 0 0 0 0 0 -4.2715 5.8899 5.7288 C 0 0 0 0 0 0 -4.3414 5.1815 6.8640 N 0 0 0 0 0 0 -5.0941 5.8469 7.8244 N 0 0 0 0 0 0 -5.5454 7.0273 7.3756 C 0 0 0 0 0 0 -5.2744 7.3229 5.6638 S 0 0 0 0 0 0 -6.4061 8.1858 8.3762 S 0 0 0 0 0 0 -4.9439 9.1393 8.9074 C 0 0 0 0 0 0 -4.0199 9.6866 7.8197 C 0 0 0 0 0 0 -4.2342 10.8481 7.4163 O 0 0 0 0 0 0 0.0883 1.5255 -1.2607 H 0 0 0 0 0 0 1.2246 2.3369 -0.1898 H 0 0 0 0 0 0 0.1656 3.2835 -1.2639 H 0 0 0 0 0 0 0.9532 4.5677 0.5448 H 0 0 0 0 0 0 0.8412 6.3125 2.2675 H 0 0 0 0 0 0 -0.8982 6.2490 4.0201 H 0 0 0 0 0 0 -2.4744 2.6103 2.3080 H 0 0 0 0 0 0 -3.0737 6.3582 4.1389 H 0 0 0 0 0 0 -5.2821 9.9751 9.5183 H 0 0 0 0 0 0 -4.3439 8.5040 9.5583 H 0 0 0 0 0 0 -3.1499 8.9110 7.3644 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04107167 > -27.2796 > 7.41926e-05 > 1 > ZINC04107167-544 $$$$ ZINC04107208 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.5189 -1.6560 -1.1886 C 0 0 0 0 0 0 1.3861 -0.5336 -2.0270 C 0 0 0 0 0 0 0.9941 0.7061 -1.4864 C 0 0 0 0 0 0 0.7320 0.8424 -0.1084 C 0 0 0 0 0 0 0.8677 -0.2930 0.7296 C 0 0 0 0 0 0 1.2592 -1.5341 0.1894 C 0 0 0 0 0 0 0.3539 2.0909 0.3318 O 0 0 0 0 0 0 0.1663 2.2846 1.7334 C 0 0 0 0 0 0 -0.1910 3.7460 2.0115 C 0 0 0 0 0 0 -0.6079 4.0578 3.1259 O 0 0 0 0 0 0 -0.0602 4.5822 0.9727 N 0 0 0 0 0 0 -0.2087 5.9853 0.9268 C 0 0 0 0 0 0 -0.0786 6.7798 1.9979 N 0 0 0 0 0 0 -0.1356 8.1222 1.6414 N 0 0 0 0 0 0 -0.2948 8.2852 0.3199 C 0 0 0 0 0 0 -0.5531 6.7993 -0.5853 S 0 0 0 0 0 0 -0.3591 9.8580 -0.4620 S 0 0 0 0 0 0 1.4124 9.9787 -0.8719 C 0 0 0 0 0 0 2.0232 8.8458 -1.6933 C 0 0 0 0 0 0 2.4059 7.8326 -1.0682 O 0 0 0 0 0 0 1.8213 -2.6073 -1.6020 H 0 0 0 0 0 0 1.5867 -0.6189 -3.0850 H 0 0 0 0 0 0 0.8976 1.5654 -2.1348 H 0 0 0 0 0 0 0.6775 -0.2392 1.7904 H 0 0 0 0 0 0 1.3615 -2.3936 0.8354 H 0 0 0 0 0 0 -0.6419 1.6522 2.1035 H 0 0 0 0 0 0 1.0773 2.0429 2.2829 H 0 0 0 0 0 0 0.2086 4.1447 0.1044 H 0 0 0 0 0 0 1.5787 10.9131 -1.4060 H 0 0 0 0 0 0 1.9731 10.0509 0.0596 H 0 0 0 0 0 0 2.0490 8.9860 -2.9335 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04107208 > -24.5523 > 0.000110481 > 1 > ZINC04107208-545 $$$$ ZINC04107220 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 3.6212 -1.7152 1.8141 C 0 0 0 0 0 0 2.2133 -1.7973 1.9184 C 0 0 0 0 0 0 1.4638 -0.6607 1.5794 C 0 0 0 0 0 0 2.0681 0.5030 1.1522 C 0 0 0 0 0 0 3.4628 0.6110 1.0396 C 0 0 0 0 0 0 4.2542 -0.5118 1.3881 C 0 0 0 0 0 0 5.7487 -0.4234 1.2596 C 0 0 0 0 0 0 6.2510 0.2647 0.3724 O 0 0 0 0 0 0 6.4296 -1.1255 2.1739 N 0 0 0 0 0 0 7.8258 -1.2013 2.3564 C 0 0 0 0 0 0 8.6501 -0.1629 2.1650 N 0 0 0 0 0 0 9.9375 -0.4571 2.5990 N 0 0 0 0 0 0 10.0246 -1.6951 3.1077 C 0 0 0 0 0 0 8.5784 -2.6781 2.9190 S 0 0 0 0 0 0 11.4853 -2.3473 3.8343 S 0 0 0 0 0 0 11.0966 -1.8945 5.5577 C 0 0 0 0 0 0 9.7591 -2.3646 6.1268 C 0 0 0 0 0 0 8.7585 -1.6506 5.8951 O 0 0 0 0 0 0 1.1194 1.4360 0.8856 O 0 0 0 0 0 0 -0.1114 0.8229 1.1685 C 0 0 0 0 0 0 0.1169 -0.4957 1.5948 O 0 0 0 0 0 0 4.2074 -2.5901 2.0558 H 0 0 0 0 0 0 1.7263 -2.7046 2.2439 H 0 0 0 0 0 0 3.9208 1.5287 0.6984 H 0 0 0 0 0 0 5.8903 -1.6707 2.8242 H 0 0 0 0 0 0 11.8907 -2.2723 6.2000 H 0 0 0 0 0 0 11.1249 -0.8082 5.6375 H 0 0 0 0 0 0 -0.7304 0.8156 0.2708 H 0 0 0 0 0 0 -0.6218 1.3780 1.9563 H 0 0 0 0 0 0 9.7439 -3.4589 6.7271 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC04107220 > -16.5359 > 9.47818e-05 > 1 > ZINC04107220-546 $$$$ ZINC04113405 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -1.3205 3.3217 0.3565 C 0 0 0 0 0 0 -2.5523 3.9926 0.5544 C 0 0 0 0 0 0 -3.7202 3.2634 0.2790 C 0 0 0 0 0 0 -3.6873 1.9664 -0.1604 C 0 0 0 0 0 0 -2.4820 1.2758 -0.3675 C 0 0 0 0 0 0 -1.2748 1.9729 -0.1002 C 0 0 0 0 0 0 0.0488 1.2856 -0.2983 C 0 0 0 0 0 0 0.0504 0.1005 -0.6986 O 0 0 0 0 0 0 -5.0891 1.5263 -0.3438 C 0 0 0 0 0 0 -5.4446 0.4275 -0.7796 O 0 0 0 0 0 0 -5.8798 2.5753 0.0097 N 0 0 0 0 0 0 -5.1442 3.6574 0.3844 C 0 0 0 0 0 0 -5.5422 4.7644 0.7541 O 0 0 0 0 0 0 -7.3152 2.5515 0.0083 C 0 0 0 0 0 0 -8.0252 3.0172 1.1440 C 0 0 0 0 0 0 -9.4324 3.0446 1.1563 C 0 0 0 0 0 0 -10.1536 2.6092 0.0315 C 0 0 0 0 0 0 -9.4651 2.1393 -1.1010 C 0 0 0 0 0 0 -8.0581 2.0980 -1.1149 C 0 0 0 0 0 0 -7.4516 1.6130 -2.2348 O 0 0 0 0 0 0 -10.2734 3.6161 2.5494 Cl 0 0 0 0 0 0 -0.3874 3.8320 0.5529 H 0 0 0 0 0 0 -2.5911 5.0150 0.9011 H 0 0 0 0 0 0 -2.4608 0.2517 -0.7151 H 0 0 0 0 0 0 -7.4966 3.3697 2.0181 H 0 0 0 0 0 0 -11.2329 2.6339 0.0383 H 0 0 0 0 0 0 -10.0193 1.8006 -1.9641 H 0 0 0 0 0 0 -6.7315 1.0229 -2.0244 H 0 0 0 0 0 0 1.0973 1.9227 -0.0542 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 20 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC04113405 > 24.0599 > 0.000133309 > 1 > ZINC04113405-547 $$$$ ZINC04113459 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -1.0979 1.8538 0.7829 C 0 0 0 0 0 0 -1.0794 2.9906 -0.0496 C 0 0 0 0 0 0 -2.2504 3.4059 -0.7201 C 0 0 0 0 0 0 -3.4377 2.6629 -0.5516 C 0 0 0 0 0 0 -3.4748 1.5466 0.3137 C 0 0 0 0 0 0 -2.2943 1.1331 0.9638 C 0 0 0 0 0 0 -4.6577 0.8389 0.5128 N 0 0 0 0 0 0 -5.6326 1.3568 1.1556 C 0 0 0 0 0 0 -5.7533 2.6277 1.9123 C 0 0 0 0 0 0 -4.8289 3.6468 2.2315 C 0 0 0 0 0 0 -5.2684 4.7405 3.0093 C 0 0 0 0 0 0 -6.6084 4.8160 3.4564 C 0 0 0 0 0 0 -7.5279 3.7914 3.1468 C 0 0 0 0 0 0 -7.0609 2.7107 2.3797 C 0 0 0 0 0 0 -7.7676 1.5724 1.9923 N 0 0 0 0 0 0 -7.0027 0.7195 1.2996 C 0 0 0 0 0 0 -7.3558 -0.3821 0.8796 O 0 0 0 0 0 0 -3.9737 6.2000 3.5267 Br 0 0 0 0 0 0 -2.2419 4.6318 -1.5906 C 0 0 0 0 0 0 -3.3193 5.0080 -2.1048 O 0 0 0 0 0 0 -0.1941 1.5422 1.2834 H 0 0 0 0 0 0 -0.1697 3.5585 -0.1864 H 0 0 0 0 0 0 -4.3260 2.9841 -1.0771 H 0 0 0 0 0 0 -2.3065 0.2656 1.6060 H 0 0 0 0 0 0 -3.8006 3.6094 1.9040 H 0 0 0 0 0 0 -6.9203 5.6639 4.0479 H 0 0 0 0 0 0 -8.5483 3.8393 3.4971 H 0 0 0 0 0 0 -8.7317 1.4010 2.2231 H 0 0 0 0 0 0 -1.1626 5.2427 -1.7567 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC04113459 > 24.7018 > 9.59444e-05 > 1 > ZINC04113459-548 $$$$ ZINC04116097 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.8983 6.4090 0.1093 C 0 0 0 0 0 0 4.9691 5.6215 -0.3491 C 0 0 0 0 0 0 4.8146 4.2278 -0.4640 C 0 0 0 0 0 0 3.5922 3.6117 -0.1118 C 0 0 0 0 0 0 2.4987 4.4033 0.3282 C 0 0 0 0 0 0 2.6711 5.8042 0.4409 C 0 0 0 0 0 0 1.1565 3.8121 0.6382 C 0 0 0 0 0 0 0.2236 4.5260 1.0104 O 0 0 0 0 0 0 1.0061 2.2858 0.4851 C 0 0 0 0 0 0 2.3349 1.5173 0.6086 C 0 0 2 0 0 0 3.4568 2.1394 -0.2333 C 0 0 0 0 0 0 4.2473 1.4407 -0.8690 O 0 0 0 0 0 0 2.1518 -0.2425 0.2811 Cl 0 0 0 0 0 0 -0.0698 1.6048 0.3370 N 0 0 0 0 0 0 -1.3707 2.2391 0.2173 C 0 0 0 0 0 0 -2.4327 1.2008 -0.1598 C 0 0 0 0 0 0 -3.8280 1.8414 -0.2969 C 0 0 0 0 0 0 -4.9173 0.8440 -0.6909 C 0 0 0 0 0 0 -4.6072 -0.3590 -0.8297 O 0 0 0 0 0 0 4.0122 7.4803 0.1951 H 0 0 0 0 0 0 5.9079 6.0858 -0.6153 H 0 0 0 0 0 0 5.6431 3.6290 -0.8191 H 0 0 0 0 0 0 1.8521 6.4295 0.7715 H 0 0 0 0 0 0 2.6506 1.5896 1.6475 H 0 0 0 0 0 0 -1.6580 2.7045 1.1623 H 0 0 0 0 0 0 -1.3620 3.0215 -0.5446 H 0 0 0 0 0 0 -2.1655 0.7143 -1.0992 H 0 0 0 0 0 0 -2.4704 0.4109 0.5918 H 0 0 0 0 0 0 -4.1273 2.3039 0.6427 H 0 0 0 0 0 0 -3.8124 2.6269 -1.0512 H 0 0 0 0 0 0 -6.0609 1.3211 -0.8470 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04116097 > 34.3447 > 0.000111453 > 1 > 10_R_13_11_9_24 > 10_R_13_11_9_24 > ZINC04116097-549 $$$$ ZINC04116097 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.7554 6.3963 0.0406 C 0 0 0 0 0 0 4.9390 5.6684 0.2565 C 0 0 0 0 0 0 4.8918 4.2650 0.3475 C 0 0 0 0 0 0 3.6626 3.5812 0.2111 C 0 0 0 0 0 0 2.4608 4.3104 0.0165 C 0 0 0 0 0 0 2.5249 5.7218 -0.0737 C 0 0 0 0 0 0 1.1229 3.6389 -0.0605 C 0 0 0 0 0 0 0.0825 4.2985 -0.1106 O 0 0 0 0 0 0 1.0937 2.1069 -0.0561 C 0 0 0 0 0 0 2.4368 1.4059 -0.3311 C 0 0 2 0 0 0 3.6342 2.1030 0.3153 C 0 0 0 0 0 0 4.5386 1.4360 0.8178 O 0 0 0 0 0 0 2.6639 1.2608 -2.0998 Cl 0 0 0 0 0 0 0.0081 1.4521 0.1297 N 0 0 0 0 0 0 -0.0256 0.0018 0.0929 C 0 0 0 0 0 0 -1.4589 -0.5056 0.2738 C 0 0 0 0 0 0 -1.5132 -2.0459 0.2503 C 0 0 0 0 0 0 -2.9143 -2.6080 0.4860 C 0 0 0 0 0 0 -3.8646 -1.8087 0.6270 O 0 0 0 0 0 0 3.7874 7.4743 -0.0278 H 0 0 0 0 0 0 5.8828 6.1857 0.3539 H 0 0 0 0 0 0 5.8059 3.7112 0.5151 H 0 0 0 0 0 0 1.6213 6.2985 -0.2223 H 0 0 0 0 0 0 2.4280 0.3953 0.0684 H 0 0 0 0 0 0 0.3611 -0.3753 -0.8565 H 0 0 0 0 0 0 0.5850 -0.4193 0.8939 H 0 0 0 0 0 0 -1.8696 -0.1430 1.2175 H 0 0 0 0 0 0 -2.1041 -0.1087 -0.5115 H 0 0 0 0 0 0 -1.1614 -2.4248 -0.7084 H 0 0 0 0 0 0 -0.8627 -2.4608 1.0191 H 0 0 0 0 0 0 -2.9998 -3.8533 0.5215 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 14 2 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04116097 > 32.2242 > 8.88958e-05 > 1 > 10_R_13_11_9_24 > 10_R_13_11_9_24 > ZINC04116097-550 $$$$ ZINC04116405 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.5749 0.5494 -0.9293 C 0 0 0 0 0 0 -0.7087 1.1237 -0.9176 C 0 0 0 0 0 0 -0.8556 2.5103 -0.7245 C 0 0 0 0 0 0 0.2796 3.3345 -0.5407 C 0 0 0 0 0 0 1.5734 2.7566 -0.5520 C 0 0 0 0 0 0 1.7098 1.3620 -0.7477 C 0 0 0 0 0 0 2.7906 3.5962 -0.3616 C 0 0 0 0 0 0 3.9147 3.1007 -0.4347 O 0 0 0 0 0 0 2.5795 5.0525 -0.0919 C 0 0 0 0 0 0 1.3358 5.5989 -0.1112 C 0 0 0 0 0 0 0.1047 4.7987 -0.3391 C 0 0 0 0 0 0 -1.0123 5.3189 -0.3609 O 0 0 0 0 0 0 1.1420 7.3032 0.1457 Cl 0 0 0 0 0 0 3.7075 5.8542 0.1115 N 0 0 0 0 0 0 4.6011 5.8079 1.1241 C 0 0 0 0 0 0 4.5436 4.8574 2.1708 C 0 0 0 0 0 0 5.4910 4.8896 3.2123 C 0 0 0 0 0 0 6.4938 5.8780 3.2222 C 0 0 0 0 0 0 6.5571 6.8384 2.1906 C 0 0 0 0 0 0 5.6100 6.7905 1.1465 C 0 0 0 0 0 0 7.6137 7.9067 2.2021 C 0 0 0 0 0 0 7.6205 8.7495 1.2768 O 0 0 0 0 0 0 0.6918 -0.5145 -1.0774 H 0 0 0 0 0 0 -1.5812 0.5019 -1.0568 H 0 0 0 0 0 0 -1.8476 2.9413 -0.7176 H 0 0 0 0 0 0 2.6925 0.9094 -0.7586 H 0 0 0 0 0 0 3.7021 6.7579 -0.3390 H 0 0 0 0 0 0 3.7817 4.0957 2.1954 H 0 0 0 0 0 0 5.4502 4.1611 4.0073 H 0 0 0 0 0 0 7.2236 5.9159 4.0192 H 0 0 0 0 0 0 5.6776 7.5343 0.3654 H 0 0 0 0 0 0 8.4429 7.9209 3.1387 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04116405 > 23.5007 > 0.000118231 > 1 > ZINC04116405-551 $$$$ ZINC04116482 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.2111 -2.2788 0.2913 C 0 0 0 0 0 0 -2.0308 -1.1705 0.7549 N 0 0 0 0 0 0 -3.3584 -1.1367 0.9938 C 0 0 0 0 0 0 -3.7863 0.0581 1.4187 N 0 0 0 0 0 0 -2.6750 0.8711 1.4318 N 0 0 0 0 0 0 -1.6692 0.1036 1.0020 C 0 0 0 0 0 0 -0.0103 0.6765 0.8715 S 0 0 0 0 0 0 -0.2678 1.7464 -0.5818 C 0 0 0 0 0 0 -0.7747 1.1199 -1.8818 C 0 0 0 0 0 0 -0.9179 -0.1218 -1.9250 O 0 0 0 0 0 0 -4.2704 -2.2664 0.8319 C 0 0 0 0 0 0 -5.4462 -2.1100 0.0688 C 0 0 0 0 0 0 -6.3331 -3.1906 -0.1039 C 0 0 0 0 0 0 -6.0481 -4.4366 0.4885 C 0 0 0 0 0 0 -4.8801 -4.5969 1.2600 C 0 0 0 0 0 0 -3.9948 -3.5144 1.4312 C 0 0 0 0 0 0 -6.8850 -5.4680 0.3164 N 0 0 0 0 0 0 -0.9563 -2.9275 1.1273 H 0 0 0 0 0 0 -1.7529 -2.8435 -0.4672 H 0 0 0 0 0 0 -0.2921 -1.9112 -0.1649 H 0 0 0 0 0 0 -0.9717 2.5306 -0.3050 H 0 0 0 0 0 0 0.6745 2.2421 -0.8078 H 0 0 0 0 0 0 -5.6578 -1.1539 -0.3892 H 0 0 0 0 0 0 -7.2252 -3.0479 -0.6953 H 0 0 0 0 0 0 -4.6524 -5.5437 1.7264 H 0 0 0 0 0 0 -3.1036 -3.6386 2.0274 H 0 0 0 0 0 0 -6.5611 -6.4003 0.5248 H 0 0 0 0 0 0 -7.5807 -5.4090 -0.4124 H 0 0 0 0 0 0 -0.9980 1.9032 -2.8281 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC04116482 > -19.5041 > 0.000112758 > 1 > ZINC04116482-552 $$$$ ZINC04117158 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.3898 -4.9460 3.6544 C 0 0 0 0 0 0 -1.6468 -4.7857 2.9211 N 0 0 0 0 0 0 -2.6804 -5.5223 3.3889 C 0 0 0 0 0 0 -3.1489 -5.3472 4.7105 C 0 0 0 0 0 0 -4.2127 -6.1308 5.1983 C 0 0 0 0 0 0 -4.8168 -7.0939 4.3691 C 0 0 0 0 0 0 -4.3558 -7.2759 3.0506 C 0 0 0 0 0 0 -3.2894 -6.4947 2.5653 C 0 0 0 0 0 0 -5.8478 -7.8453 4.8489 O 0 0 0 0 0 0 -1.7338 -3.8245 1.9020 C 0 0 0 0 0 0 -2.8239 -3.5013 1.2964 N 0 0 0 0 0 0 -2.5825 -2.5237 0.3400 C 0 0 0 0 0 0 -3.4456 -2.0435 -0.3938 O 0 0 0 0 0 0 -1.1198 -2.0521 0.2273 C 0 0 2 0 0 0 -0.7678 -2.3126 -0.7715 H 0 0 0 0 0 0 -0.2035 -3.0202 1.4303 S 0 0 0 0 0 0 -0.9956 -0.5321 0.4763 C 0 0 0 0 0 0 0.3644 0.0167 0.0597 C 0 0 0 0 0 0 0.8948 -0.4589 -0.9677 O 0 0 0 0 0 0 -0.1023 -4.0096 4.1346 H 0 0 0 0 0 0 -0.4611 -5.7090 4.4302 H 0 0 0 0 0 0 0.4130 -5.2503 2.9818 H 0 0 0 0 0 0 -2.6974 -4.6030 5.3499 H 0 0 0 0 0 0 -4.5685 -5.9872 6.2077 H 0 0 0 0 0 0 -4.8097 -8.0071 2.3991 H 0 0 0 0 0 0 -2.9417 -6.6313 1.5515 H 0 0 0 0 0 0 -6.2314 -8.4081 4.1952 H 0 0 0 0 0 0 -1.1712 -0.2983 1.5261 H 0 0 0 0 0 0 -1.7407 0.0161 -0.0990 H 0 0 0 0 0 0 0.8377 0.9315 0.7661 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 27 1 0 0 0 10 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04117158 > 14_R_16_12_17_15 > -17.1857 > 0.000118565 > 1 > 14_R_16_12_17_15 > 14_R_16_12_17_15 > ZINC04117158-553 $$$$ ZINC04123193 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.0610 1.3658 0.3583 C 0 0 0 0 0 0 1.3157 2.1451 -0.5480 C 0 0 0 0 0 0 0.3142 1.5529 -1.3482 C 0 0 0 0 0 0 0.0610 0.1697 -1.2209 C 0 0 0 0 0 0 0.8088 -0.6182 -0.3198 C 0 0 0 0 0 0 1.8125 -0.0157 0.4672 C 0 0 0 0 0 0 0.6083 -1.9458 -0.2317 N 0 0 0 0 0 0 -0.5147 -2.7004 0.0501 C 0 0 0 0 0 0 -1.6902 -2.2506 0.3153 N 0 0 0 0 0 0 -2.5663 -3.3015 0.5289 C 0 0 0 0 0 0 -3.7581 -3.1805 0.8109 O 0 0 0 0 0 0 -1.9356 -4.7129 0.4013 C 0 0 0 0 0 0 -0.1956 -4.4491 0.0216 S 0 0 0 0 0 0 -2.6325 -5.5051 -0.7418 C 0 0 0 0 0 0 -2.3257 -5.0517 -2.0540 O 0 0 0 0 0 0 -2.0895 -5.4856 1.7421 C 0 0 0 0 0 0 -1.3118 -4.9680 2.8151 O 0 0 0 0 0 0 -0.4642 2.3829 -2.3318 C 0 0 0 0 0 0 -1.3165 1.8194 -3.0544 O 0 0 0 0 0 0 2.8231 1.8328 0.9629 H 0 0 0 0 0 0 1.5032 3.2054 -0.6454 H 0 0 0 0 0 0 -0.7092 -0.2741 -1.8363 H 0 0 0 0 0 0 2.3918 -0.6021 1.1640 H 0 0 0 0 0 0 1.4800 -2.4416 -0.3171 H 0 0 0 0 0 0 -2.3403 -6.5545 -0.6942 H 0 0 0 0 0 0 -3.7160 -5.4888 -0.6121 H 0 0 0 0 0 0 -2.4625 -4.1134 -2.1096 H 0 0 0 0 0 0 -3.1364 -5.5102 2.0490 H 0 0 0 0 0 0 -1.7915 -6.5255 1.6042 H 0 0 0 0 0 0 -1.4633 -4.0343 2.8871 H 0 0 0 0 0 0 -0.2228 3.6092 -2.4033 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04123193 > 22.0183 > 8.81778e-05 > 1 > ZINC04123193-554 $$$$ ZINC04123394 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.7223 1.5903 0.1636 C 0 0 0 0 0 0 -0.7707 0.1950 0.0037 C 0 0 0 0 0 0 0.4002 -0.5500 0.2247 C 0 0 0 0 0 0 1.5792 0.1379 0.5859 C 0 0 0 0 0 0 1.6303 1.4794 0.7320 N 0 0 0 0 0 0 0.4981 2.1795 0.5312 C 0 0 0 0 0 0 0.3249 -1.9521 0.0369 N 0 0 0 0 0 0 1.0351 -2.9167 0.6276 C 0 0 0 0 0 0 1.9961 -2.6758 1.3620 O 0 0 0 0 0 0 0.7216 -4.3560 0.2713 C 0 0 0 0 0 0 1.8168 -5.2548 0.2776 C 0 0 0 0 0 0 1.6494 -6.6328 0.0602 C 0 0 0 0 0 0 0.3596 -7.1525 -0.1570 C 0 0 0 0 0 0 -0.7413 -6.2822 -0.1648 C 0 0 0 0 0 0 -0.5889 -4.8905 0.0286 C 0 0 0 0 0 0 -1.8527 -4.0789 -0.0383 C 0 0 0 0 0 0 -1.8640 -3.0302 -0.7195 O 0 0 0 0 0 0 0.1109 -8.8440 -0.4177 Cl 0 0 0 0 0 0 3.0373 -7.6644 0.0780 Cl 0 0 0 0 0 0 -1.6053 2.1903 0.0080 H 0 0 0 0 0 0 -1.6919 -0.2962 -0.2799 H 0 0 0 0 0 0 2.5184 -0.3720 0.7338 H 0 0 0 0 0 0 0.5692 3.2492 0.6614 H 0 0 0 0 0 0 -0.5413 -2.3121 -0.4119 H 0 0 0 0 0 0 2.8125 -4.8817 0.4693 H 0 0 0 0 0 0 -1.7336 -6.6780 -0.3307 H 0 0 0 0 0 0 -2.8663 -4.5171 0.5398 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC04123394 > -71.0931 > 0.000126447 > 1 > ZINC04123394-555 $$$$ ZINC04123825 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -3.9477 2.3660 0.6235 C 0 0 0 0 0 0 -3.7341 3.7627 0.2516 N 0 0 0 0 0 0 -4.8556 4.4763 -0.0139 C 0 0 0 0 0 0 -5.0922 4.7897 -1.3738 C 0 0 0 0 0 0 -6.2586 5.4638 -1.7756 C 0 0 0 0 0 0 -7.2178 5.8254 -0.8164 C 0 0 0 0 0 0 -6.9984 5.5187 0.5390 C 0 0 0 0 0 0 -5.8252 4.8542 0.9700 C 0 0 0 0 0 0 -5.6599 4.6160 2.4568 C 0 0 0 0 0 0 -4.5246 4.3926 2.9313 O 0 0 0 0 0 0 -2.4006 4.1734 0.1645 C 0 0 0 0 0 0 -1.4205 3.4337 -0.2658 N 0 0 0 0 0 0 0.0029 4.2917 -0.3706 S 0 0 0 0 0 0 0.3737 4.5109 -1.7781 O 0 0 0 0 0 0 1.0009 3.7856 0.5846 O 0 0 0 0 0 0 -0.6657 5.7816 0.2541 C 0 0 0 0 0 0 -2.0091 5.5777 0.5223 C 0 0 0 0 0 0 -2.7550 6.6255 1.1036 C 0 0 0 0 0 0 -2.1182 7.8628 1.3586 C 0 0 0 0 0 0 -0.7489 8.0509 1.0506 C 0 0 0 0 0 0 0.0030 6.9928 0.4940 C 0 0 0 0 0 0 -3.4877 2.1673 1.5929 H 0 0 0 0 0 0 -5.0086 2.1301 0.7146 H 0 0 0 0 0 0 -3.5123 1.6918 -0.1138 H 0 0 0 0 0 0 -4.3712 4.4947 -2.1222 H 0 0 0 0 0 0 -6.4205 5.6916 -2.8182 H 0 0 0 0 0 0 -8.1214 6.3375 -1.1113 H 0 0 0 0 0 0 -7.7355 5.8054 1.2762 H 0 0 0 0 0 0 -3.7884 6.4892 1.3809 H 0 0 0 0 0 0 -2.6869 8.6627 1.8110 H 0 0 0 0 0 0 -0.2754 8.9986 1.2612 H 0 0 0 0 0 0 1.0541 7.0895 0.2683 H 0 0 0 0 0 0 -6.6731 4.6996 3.1868 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC04123825 > 34.7284 > 8.03756e-05 > 1 > ZINC04123825-556 $$$$ ZINC04123874 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 0.4371 -4.7219 5.2341 C 0 0 0 0 0 0 0.3637 -5.2581 3.8215 C 0 0 0 0 0 0 0.3672 -4.3518 2.7284 C 0 0 0 0 0 0 0.3208 -4.8163 1.4361 C 0 0 0 0 0 0 0.2461 -6.1591 1.2593 N 0 0 0 0 0 0 0.2347 -7.0287 2.3549 C 0 0 0 0 0 0 0.2936 -6.5738 3.6165 N 0 0 0 0 0 0 0.1517 -8.2756 1.8947 N 0 0 0 0 0 0 0.1195 -8.1067 0.5408 C 0 0 0 0 0 0 0.1641 -6.8585 0.0908 N 0 0 0 0 0 0 0.3298 -4.0360 0.3356 N 0 0 0 0 0 0 0.2557 -2.7132 0.1008 C 0 0 0 0 0 0 -0.6199 -2.2383 -0.8951 C 0 0 0 0 0 0 -0.7205 -0.8573 -1.1451 C 0 0 0 0 0 0 0.0475 0.0569 -0.3989 C 0 0 0 0 0 0 0.9397 -0.4090 0.6034 C 0 0 0 0 0 0 1.0467 -1.7981 0.8240 C 0 0 0 0 0 0 1.7635 0.5330 1.4445 C 0 0 0 0 0 0 1.6828 1.7621 1.2046 O 0 0 0 0 0 0 -0.0857 1.3900 -0.6575 O 0 0 0 0 0 0 -0.4702 -4.1683 5.4754 H 0 0 0 0 0 0 0.5492 -5.5310 5.9564 H 0 0 0 0 0 0 1.2891 -4.0495 5.3399 H 0 0 0 0 0 0 0.4151 -3.2829 2.9192 H 0 0 0 0 0 0 0.0547 -8.9436 -0.1410 H 0 0 0 0 0 0 0.1898 -4.6229 -0.4788 H 0 0 0 0 0 0 -1.2278 -2.9225 -1.4666 H 0 0 0 0 0 0 -1.3945 -0.4911 -1.9041 H 0 0 0 0 0 0 1.7506 -2.1439 1.5666 H 0 0 0 0 0 0 0.5325 1.8121 -0.0352 H 0 0 0 0 0 0 2.4798 0.0662 2.3581 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 20 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC04123874 > -24.2607 > 8.07278e-05 > 1 > ZINC04123874-557 $$$$ ZINC04126955 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.1765 2.3467 -2.9608 C 0 0 0 0 0 0 -0.9903 1.6386 -2.6207 C 0 0 0 0 0 0 -0.9532 1.5755 -1.2555 C 0 0 0 0 0 0 -2.0462 2.2032 -0.7272 O 0 0 0 0 0 0 -2.7784 2.6653 -1.7769 C 0 0 0 0 0 0 0.0171 0.9750 -0.2882 C 0 0 0 0 0 0 -0.4046 1.1775 1.0931 N 0 0 0 0 0 0 0.2717 0.7482 2.1859 C 0 0 0 0 0 0 1.7182 -0.0895 2.1286 S 0 0 0 0 0 0 -0.4120 1.1463 3.2902 N 0 0 0 0 0 0 -0.1638 0.8776 4.6637 C 0 0 0 0 0 0 0.1212 -0.4181 5.1528 C 0 0 0 0 0 0 0.2562 -0.6374 6.5391 C 0 0 0 0 0 0 0.0942 0.4244 7.4558 C 0 0 0 0 0 0 -0.1954 1.7141 6.9616 C 0 0 0 0 0 0 -0.3314 1.9386 5.5778 C 0 0 0 0 0 0 0.2134 0.1854 8.9375 C 0 0 0 0 0 0 0.0558 1.1543 9.7142 O 0 0 0 0 0 0 -2.5435 2.5920 -3.9468 H 0 0 0 0 0 0 -0.2516 1.2238 -3.2913 H 0 0 0 0 0 0 -3.6852 3.1904 -1.5123 H 0 0 0 0 0 0 0.1146 -0.0938 -0.4844 H 0 0 0 0 0 0 1.0025 1.4195 -0.4358 H 0 0 0 0 0 0 -1.2810 1.6624 1.2031 H 0 0 0 0 0 0 -1.1677 1.7920 3.1409 H 0 0 0 0 0 0 0.2255 -1.2558 4.4801 H 0 0 0 0 0 0 0.4740 -1.6259 6.9179 H 0 0 0 0 0 0 -0.3213 2.5257 7.6642 H 0 0 0 0 0 0 -0.5660 2.9338 5.2330 H 0 0 0 0 0 0 0.4544 -0.9738 9.3423 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04126955 > -6.74116 > 0.000163474 > 1 > ZINC04126955-558 $$$$ ZINC04127440 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -6.2334 -5.4657 2.6753 C 0 0 0 0 0 0 -5.2404 -4.4975 2.9195 C 0 0 0 0 0 0 -5.4399 -3.1541 2.5207 C 0 0 0 0 0 0 -6.6369 -2.7975 1.8624 C 0 0 0 0 0 0 -7.6261 -3.7688 1.6186 C 0 0 0 0 0 0 -7.4260 -5.1006 2.0246 C 0 0 0 0 0 0 -8.3804 -6.0327 1.7901 F 0 0 0 0 0 0 -6.8643 -1.5190 1.4823 F 0 0 0 0 0 0 -4.4464 -2.1630 2.7132 N 0 0 0 0 0 0 -3.6555 -2.0126 3.7880 C 0 0 0 0 0 0 -3.7306 -2.7235 4.7937 O 0 0 0 0 0 0 -2.6166 -0.8962 3.7463 C 0 0 0 0 0 0 -1.2627 -1.2498 2.5850 S 0 0 0 0 0 0 -0.7865 0.4166 2.2743 C 0 0 0 0 0 0 0.1356 1.0599 2.9818 N 0 0 0 0 0 0 0.2674 2.2747 2.3374 N 0 0 0 0 0 0 -0.5169 2.3471 1.3020 N 0 0 0 0 0 0 -1.2154 1.1805 1.2567 N 0 0 0 0 0 0 -2.1781 0.9288 0.1995 C 0 0 0 0 0 0 -3.5285 0.5300 0.7713 C 0 0 0 0 0 0 -4.0883 1.3307 1.5449 O 0 0 0 0 0 0 -6.0790 -6.4886 2.9833 H 0 0 0 0 0 0 -4.3228 -4.7904 3.4083 H 0 0 0 0 0 0 -8.5393 -3.4844 1.1202 H 0 0 0 0 0 0 -4.3478 -1.4719 1.9479 H 0 0 0 0 0 0 -2.1928 -0.7527 4.7398 H 0 0 0 0 0 0 -3.1159 0.0377 3.4949 H 0 0 0 0 0 0 -1.7953 0.1359 -0.4418 H 0 0 0 0 0 0 -2.3028 1.8246 -0.4074 H 0 0 0 0 0 0 -3.9285 -0.6309 0.5445 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04127440 > -53.7694 > 0.000175262 > 1 > ZINC04127440-559 $$$$ ZINC04132115 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.1754 9.6093 -8.0648 C 0 0 0 0 0 0 0.0908 10.7637 -7.2703 C 0 0 0 0 0 0 0.1587 10.6239 -5.8751 C 0 0 0 0 0 0 0.3013 9.4363 -5.2578 N 0 0 0 0 0 0 0.3840 8.3138 -6.0208 C 0 0 0 0 0 0 0.3241 8.3676 -7.4294 C 0 0 0 0 0 0 0.5438 6.9856 -5.3206 C 0 0 0 0 0 0 0.6250 5.9298 -5.9502 O 0 0 0 0 0 0 0.5855 7.0859 -3.9854 N 0 0 0 0 0 0 0.7220 6.0604 -3.1052 N 0 0 0 0 0 0 0.7385 6.3774 -1.8597 C 0 0 0 0 0 0 0.8752 5.4270 -0.7836 C 0 0 0 0 0 0 0.9065 5.6370 0.5682 C 0 0 0 0 0 0 1.0577 4.3533 1.1612 C 0 0 0 0 0 0 1.1083 3.4510 0.1365 C 0 0 0 0 0 0 0.9971 4.0979 -1.0644 O 0 0 0 0 0 0 1.2863 1.6728 0.1457 S 0 0 0 0 0 0 1.3709 1.3846 1.5873 O 0 0 0 0 0 0 2.5316 1.4665 -0.6098 O 0 0 0 0 0 0 0.1272 9.6741 -9.1419 H 0 0 0 0 0 0 -0.0240 11.7385 -7.7195 H 0 0 0 0 0 0 0.0967 11.4918 -5.2353 H 0 0 0 0 0 0 0.3929 7.4552 -8.0066 H 0 0 0 0 0 0 0.5055 8.0261 -3.6228 H 0 0 0 0 0 0 0.6462 7.4200 -1.5529 H 0 0 0 0 0 0 0.8307 6.5896 1.0691 H 0 0 0 0 0 0 1.1257 4.0764 2.2024 H 0 0 0 0 0 0 0.0523 1.2187 -0.5138 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC04132115 > 14.3945 > 0.000120663 > 1 > ZINC04132115-560 $$$$ ZINC04132232 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -1.1432 2.0152 -0.0268 C 0 0 0 0 0 0 -0.0735 1.0711 -0.0587 C 0 0 0 0 0 0 1.1627 1.6460 0.0872 C 0 0 0 0 0 0 1.0267 3.3820 0.2867 S 0 0 0 0 0 0 -0.7104 3.3040 0.1504 C 0 0 0 0 0 0 2.5007 1.0119 0.1197 C 0 0 0 0 0 0 2.5878 -0.2114 0.2070 O 0 0 0 0 0 0 3.5591 1.8306 0.0113 N 0 0 0 0 0 0 4.8567 1.4335 0.0130 N 0 0 0 0 0 0 5.7373 2.3631 -0.0985 C 0 0 0 0 0 0 7.1623 2.1406 -0.1165 C 0 0 0 0 0 0 8.1824 3.0456 -0.2299 C 0 0 0 0 0 0 9.3853 2.2884 -0.1912 C 0 0 0 0 0 0 9.0205 0.9787 -0.0574 C 0 0 0 0 0 0 7.6562 0.8734 -0.0102 O 0 0 0 0 0 0 10.0088 -0.5063 0.0561 S 0 0 0 0 0 0 9.5657 -1.2833 -1.1117 O 0 0 0 0 0 0 11.3761 0.0339 -0.0318 O 0 0 0 0 0 0 -2.1762 1.7150 -0.1310 H 0 0 0 0 0 0 -0.2300 0.0090 -0.1850 H 0 0 0 0 0 0 -1.2997 4.2074 0.2149 H 0 0 0 0 0 0 3.4005 2.8207 -0.0743 H 0 0 0 0 0 0 5.4303 3.4058 -0.1882 H 0 0 0 0 0 0 8.0804 4.1151 -0.3282 H 0 0 0 0 0 0 10.4117 2.6175 -0.2503 H 0 0 0 0 0 0 9.6326 -1.0491 1.3705 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC04132232 > 43.5469 > 5.39599e-05 > 1 > ZINC04132232-561 $$$$ ZINC04132378 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.8317 -3.6745 -0.3120 C 0 0 0 0 0 0 4.1324 -4.1824 -0.1289 C 0 0 0 0 0 0 4.3456 -5.5720 -0.0755 C 0 0 0 0 0 0 3.2553 -6.4529 -0.2039 C 0 0 0 0 0 0 1.9520 -5.9455 -0.3790 C 0 0 0 0 0 0 1.7238 -4.5514 -0.4249 C 0 0 0 0 0 0 0.3247 -4.0290 -0.6174 C 0 0 0 0 0 0 -0.5546 -4.7387 -1.1107 O 0 0 0 0 0 0 0.1077 -2.7898 -0.1582 N 0 0 0 0 0 0 -1.0734 -2.1196 -0.2136 N 0 0 0 0 0 0 -1.1261 -0.8864 0.1675 C 0 0 0 0 0 0 -0.0398 -0.0498 0.6489 C 0 0 0 0 0 0 -0.0421 1.2531 1.0701 C 0 0 0 0 0 0 1.3058 1.5624 1.4153 C 0 0 0 0 0 0 2.0359 0.4317 1.1826 C 0 0 0 0 0 0 1.2226 -0.5553 0.7199 O 0 0 0 0 0 0 3.7640 0.0373 1.3628 S 0 0 0 0 0 0 4.1005 -0.4793 0.0270 O 0 0 0 0 0 0 4.3470 1.3403 1.7175 O 0 0 0 0 0 0 6.2086 -6.3129 0.1722 Br 0 0 0 0 0 0 2.7153 -2.6003 -0.3574 H 0 0 0 0 0 0 4.9601 -3.4933 -0.0270 H 0 0 0 0 0 0 3.4224 -7.5185 -0.1662 H 0 0 0 0 0 0 1.1199 -6.6284 -0.4762 H 0 0 0 0 0 0 0.8850 -2.2740 0.2419 H 0 0 0 0 0 0 -2.0958 -0.3904 0.1259 H 0 0 0 0 0 0 -0.9012 1.9046 1.1207 H 0 0 0 0 0 0 1.7301 2.4831 1.7868 H 0 0 0 0 0 0 3.7357 -0.9703 2.4331 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC04132378 > 27.1825 > 7.44901e-05 > 1 > ZINC04132378-562 $$$$ ZINC04132936 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.9031 7.5860 -8.2906 C 0 0 0 0 0 0 0.4515 8.5113 -7.2082 C 0 0 0 0 0 0 0.1631 8.3551 -5.8748 C 0 0 0 0 0 0 -0.2322 9.6440 -5.4087 C 0 0 0 0 0 0 -0.1404 10.4856 -6.4798 C 0 0 0 0 0 0 0.2768 9.8112 -7.5830 O 0 0 0 0 0 0 0.2464 7.0563 -5.1663 C 0 0 0 0 0 0 0.1428 5.9862 -5.7634 O 0 0 0 0 0 0 0.4928 7.1500 -3.8519 N 0 0 0 0 0 0 0.6117 6.0999 -3.0000 N 0 0 0 0 0 0 0.8762 6.3839 -1.7746 C 0 0 0 0 0 0 1.0321 5.4041 -0.7278 C 0 0 0 0 0 0 1.3224 5.5829 0.5974 C 0 0 0 0 0 0 1.3549 4.2821 1.1709 C 0 0 0 0 0 0 1.0831 3.4017 0.1622 C 0 0 0 0 0 0 0.8835 4.0783 -1.0108 O 0 0 0 0 0 0 0.9599 1.6189 0.1631 S 0 0 0 0 0 0 1.2291 1.2986 1.5750 O 0 0 0 0 0 0 2.0131 1.2197 -0.7831 O 0 0 0 0 0 0 0.1273 6.8540 -8.5165 H 0 0 0 0 0 0 1.1347 8.1292 -9.2066 H 0 0 0 0 0 0 1.7957 7.0403 -7.9844 H 0 0 0 0 0 0 -0.5539 9.9195 -4.4156 H 0 0 0 0 0 0 -0.3316 11.5385 -6.6294 H 0 0 0 0 0 0 0.6061 8.0643 -3.4494 H 0 0 0 0 0 0 0.9998 7.4213 -1.4616 H 0 0 0 0 0 0 1.4902 6.5258 1.0942 H 0 0 0 0 0 0 1.5478 3.9798 2.1891 H 0 0 0 0 0 0 -0.4237 1.3887 -0.2800 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC04132936 > 35.2236 > 0.000105639 > 1 > ZINC04132936-563 $$$$ ZINC04132939 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 2.6754 -3.9762 0.5160 C 0 0 0 0 0 0 4.0030 -4.4595 0.5200 C 0 0 0 0 0 0 4.2657 -5.6586 -0.1594 C 0 0 0 0 0 0 3.2678 -6.3503 -0.8141 C 0 0 0 0 0 0 1.9424 -5.8886 -0.8376 C 0 0 0 0 0 0 1.6398 -4.6746 -0.1704 C 0 0 0 0 0 0 0.2262 -4.1622 -0.1782 C 0 0 0 0 0 0 -0.7216 -4.9241 -0.3831 O 0 0 0 0 0 0 0.0905 -2.8388 -0.0172 N 0 0 0 0 0 0 -1.0914 -2.1676 -0.0195 N 0 0 0 0 0 0 -1.1145 -0.9009 0.2292 C 0 0 0 0 0 0 -0.0015 -0.0276 0.5574 C 0 0 0 0 0 0 0.0154 1.3145 0.8275 C 0 0 0 0 0 0 1.3732 1.6487 1.0996 C 0 0 0 0 0 0 2.0903 0.4929 0.9764 C 0 0 0 0 0 0 1.2606 -0.5339 0.6409 O 0 0 0 0 0 0 3.8215 0.1172 1.1710 S 0 0 0 0 0 0 4.2477 -0.0905 -0.2205 O 0 0 0 0 0 0 4.3318 1.3326 1.8241 O 0 0 0 0 0 0 3.7866 -7.4690 -1.3820 O 0 0 0 0 0 0 5.1563 -7.4538 -1.0723 C 0 0 0 0 0 0 5.4425 -6.3216 -0.2949 O 0 0 0 0 0 0 2.4788 -3.0562 1.0494 H 0 0 0 0 0 0 4.7836 -3.9114 1.0297 H 0 0 0 0 0 0 1.1746 -6.4445 -1.3554 H 0 0 0 0 0 0 0.9190 -2.2738 0.1399 H 0 0 0 0 0 0 -2.0842 -0.4043 0.1995 H 0 0 0 0 0 0 -0.8394 1.9736 0.8346 H 0 0 0 0 0 0 1.8117 2.5999 1.3609 H 0 0 0 0 0 0 5.7382 -7.4160 -1.9936 H 0 0 0 0 0 0 5.4158 -8.3534 -0.5140 H 0 0 0 0 0 0 3.7812 -1.0938 2.0056 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 32 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC04132939 > 36.5978 > 0.000136152 > 1 > ZINC04132939-564 $$$$ ZINC04136623 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -9.4507 6.7615 1.9716 C 0 0 0 0 0 0 -8.4475 6.6994 0.8555 C 0 0 0 0 0 0 -7.1564 5.9796 1.0603 C 0 0 0 0 0 0 -6.9361 5.4429 2.1515 O 0 0 0 0 0 0 -6.2874 5.9532 -0.0077 N 0 0 0 0 0 0 -6.5475 6.5771 -1.2197 C 0 0 0 0 0 0 -5.5776 6.6514 -2.5767 S 0 0 0 0 0 0 -7.7604 7.1954 -1.2828 N 0 0 0 0 0 0 -8.0010 7.6635 -2.1458 H 0 0 0 0 0 0 -8.6946 7.2630 -0.2802 N 0 0 0 0 0 0 -5.0519 5.3606 0.1730 N 0 0 0 0 0 0 -4.9598 4.0716 0.1632 C 0 0 0 0 0 0 -3.6877 3.3601 0.3544 C 0 0 0 0 0 0 -3.6903 1.9486 0.3759 C 0 0 0 0 0 0 -2.4894 1.2354 0.5634 C 0 0 0 0 0 0 -1.2663 1.9189 0.7320 C 0 0 0 0 0 0 -1.2641 3.3306 0.7072 C 0 0 0 0 0 0 -2.4636 4.0481 0.5199 C 0 0 0 0 0 0 0.0138 1.1530 0.9360 C 0 0 0 0 0 0 -0.0328 -0.0978 0.9496 O 0 0 0 0 0 0 -9.0183 7.2472 2.8465 H 0 0 0 0 0 0 -10.3415 7.3177 1.6803 H 0 0 0 0 0 0 -9.7579 5.7576 2.2652 H 0 0 0 0 0 0 -5.8566 3.4694 0.0115 H 0 0 0 0 0 0 -4.6100 1.3972 0.2526 H 0 0 0 0 0 0 -2.4898 0.1546 0.5823 H 0 0 0 0 0 0 -0.3268 3.8537 0.8349 H 0 0 0 0 0 0 -2.4313 5.1273 0.5050 H 0 0 0 0 0 0 1.0790 1.7921 1.0864 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC04136623 > 43.5343 > 5.93742e-05 > 1 > ZINC04136623-565 $$$$ ZINC04142648 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.3228 10.6307 0.3918 C 0 0 0 0 0 0 0.1057 9.7355 0.3174 C 0 0 0 0 0 0 0.2723 8.3256 0.3445 C 0 0 0 0 0 0 -0.8192 7.4921 0.2999 C 0 0 0 0 0 0 -2.0414 8.0720 0.2020 N 0 0 0 0 0 0 -2.1760 9.4639 0.1664 C 0 0 0 0 0 0 -1.1095 10.2769 0.2243 N 0 0 0 0 0 0 -3.4719 9.7530 0.0635 N 0 0 0 0 0 0 -4.0653 8.5241 0.0450 C 0 0 0 0 0 0 -3.2624 7.4691 0.1156 N 0 0 0 0 0 0 -0.7637 6.1442 0.3314 N 0 0 0 0 0 0 0.2203 5.2281 0.2851 C 0 0 0 0 0 0 0.0869 4.1131 -0.5603 C 0 0 0 0 0 0 1.1217 3.1639 -0.6331 C 0 0 0 0 0 0 2.3011 3.3105 0.1270 C 0 0 0 0 0 0 2.4380 4.4272 1.0016 C 0 0 0 0 0 0 1.3777 5.3586 1.0750 C 0 0 0 0 0 0 3.6558 4.6977 1.8494 C 0 0 0 0 0 0 4.4345 3.7728 2.1604 O 0 0 0 0 0 0 3.5173 2.1005 -0.1173 Cl 0 0 0 0 0 0 1.9134 10.5412 -0.5199 H 0 0 0 0 0 0 1.0356 11.6752 0.5154 H 0 0 0 0 0 0 1.9506 10.3471 1.2373 H 0 0 0 0 0 0 1.2744 7.9086 0.4114 H 0 0 0 0 0 0 -5.1375 8.4053 -0.0299 H 0 0 0 0 0 0 -1.6991 5.7798 0.1905 H 0 0 0 0 0 0 -0.7949 3.9842 -1.1692 H 0 0 0 0 0 0 1.0244 2.3167 -1.2940 H 0 0 0 0 0 0 1.4763 6.1869 1.7613 H 0 0 0 0 0 0 3.8362 5.8722 2.2491 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04142648 > -16.1104 > 0.00011587 > 1 > ZINC04142648-566 $$$$ ZINC04143179 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 5.3005 7.2554 -4.0523 C 0 0 0 0 0 0 4.0307 7.4581 -3.4793 C 0 0 0 0 0 0 3.4114 6.4207 -2.7555 C 0 0 0 0 0 0 4.0478 5.1690 -2.5989 C 0 0 0 0 0 0 5.3239 4.9760 -3.1800 C 0 0 0 0 0 0 5.9462 6.0133 -3.9025 C 0 0 0 0 0 0 3.3564 4.0646 -1.7873 C 0 0 1 0 0 0 3.0215 4.5043 -0.8493 H 0 0 0 0 0 0 2.1365 3.5283 -2.5503 C 0 0 0 0 0 0 2.2663 2.3554 -2.9869 O 0 0 0 0 0 0 4.1893 2.9035 -1.5256 N 0 0 1 0 0 0 4.0603 2.1401 -0.0011 S 0 0 0 0 0 0 4.1533 3.1853 1.0316 O 0 0 0 0 0 0 5.0528 1.0523 0.0015 O 0 0 0 0 0 0 2.4095 1.4008 0.0159 C 0 0 0 0 0 0 2.2946 0.0525 -0.3890 C 0 0 0 0 0 0 1.0371 -0.5889 -0.4060 C 0 0 0 0 0 0 -0.1215 0.1177 -0.0253 C 0 0 0 0 0 0 -0.0045 1.4631 0.3710 C 0 0 0 0 0 0 1.2437 2.1014 0.4107 C 0 0 0 0 0 0 1.2268 3.3795 0.8032 N 0 0 0 0 0 0 -0.4064 3.7198 1.0033 S 0 0 0 0 0 0 -1.0668 2.1997 0.7047 N 0 0 0 0 0 0 5.7750 8.0483 -4.6103 H 0 0 0 0 0 0 3.5238 8.4037 -3.5982 H 0 0 0 0 0 0 2.4282 6.5686 -2.3296 H 0 0 0 0 0 0 5.8301 4.0276 -3.0743 H 0 0 0 0 0 0 6.9182 5.8496 -4.3426 H 0 0 0 0 0 0 3.6844 2.2809 -2.1908 H 0 0 0 0 0 0 3.1788 -0.4793 -0.7065 H 0 0 0 0 0 0 0.9615 -1.6142 -0.7352 H 0 0 0 0 0 0 -1.0895 -0.3595 -0.0627 H 0 0 0 0 0 0 1.0878 4.2062 -2.5639 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 11 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 23 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 M CHG 1 33 -1 M END > ZINC04143179 > 7_S_11_9_4_8 > -28.02 > 0.000118597 > 1 > 7_S_11_9_4_8 > 11_S_12_7_29 > 7_S_11_9_4_8 > 11_S_12_7_29 > ZINC04143179-567 $$$$ ZINC04148023 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 5.9153 -1.6106 2.5634 C 0 0 0 0 0 0 6.6351 -0.9600 1.5459 C 0 0 0 0 0 0 6.2310 0.3142 1.1080 C 0 0 0 0 0 0 5.1056 0.9482 1.6772 C 0 0 0 0 0 0 4.3706 0.2974 2.7137 C 0 0 0 0 0 0 4.7940 -0.9829 3.1393 C 0 0 0 0 0 0 3.1449 0.9094 3.3586 C 0 0 0 0 0 0 2.7892 2.0576 2.9990 O 0 0 0 0 0 0 4.7454 2.1576 1.2123 N 0 0 0 0 0 0 4.0327 2.4560 -0.3224 S 0 0 0 0 0 0 4.9103 1.8285 -1.3250 O 0 0 0 0 0 0 3.7791 3.9054 -0.3709 O 0 0 0 0 0 0 2.4687 1.5742 -0.2108 C 0 0 0 0 0 0 1.3104 2.3002 0.1433 C 0 0 0 0 0 0 0.0658 1.6464 0.2849 C 0 0 0 0 0 0 -0.0357 0.2551 0.0762 C 0 0 0 0 0 0 1.1208 -0.4682 -0.2709 C 0 0 0 0 0 0 2.3703 0.1794 -0.4196 C 0 0 0 0 0 0 3.4045 -0.6953 -0.7496 N 0 0 0 0 0 0 2.6523 -2.0228 -0.7734 S 0 0 0 0 0 0 1.1636 -1.8430 -0.4800 N 0 0 0 0 0 0 6.2166 -2.5894 2.9049 H 0 0 0 0 0 0 7.4936 -1.4353 1.0971 H 0 0 0 0 0 0 6.7800 0.8082 0.3195 H 0 0 0 0 0 0 4.2384 -1.4839 3.9194 H 0 0 0 0 0 0 4.0324 2.4664 1.8939 H 0 0 0 0 0 0 1.3945 3.3575 0.3470 H 0 0 0 0 0 0 -0.8029 2.2124 0.5862 H 0 0 0 0 0 0 -0.9798 -0.2522 0.2072 H 0 0 0 0 0 0 2.5114 0.2515 4.2125 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 2 0 0 0 M CHG 1 30 -1 M END > ZINC04148023 > 22.6814 > 0.000107384 > 1 > ZINC04148023-568 $$$$ ZINC04148139 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.4832 8.5389 -2.6022 C 0 0 0 0 0 0 0.7347 7.1986 -3.1067 N 0 0 0 0 0 0 0.8999 6.0504 -2.4231 C 0 0 0 0 0 0 1.0870 4.9762 -3.1952 N 0 0 0 0 0 0 1.1062 5.4613 -4.4834 N 0 0 0 0 0 0 0.9376 6.7849 -4.3739 C 0 0 0 0 0 0 0.9404 7.8710 -5.7574 S 0 0 0 0 0 0 2.7413 7.8311 -6.0445 C 0 0 0 0 0 0 3.6840 8.2042 -4.8978 C 0 0 0 0 0 0 3.2099 8.8204 -3.9180 O 0 0 0 0 0 0 0.9256 5.9798 -0.9273 C 0 0 0 0 0 0 -0.1226 5.0729 -0.4601 N 0 0 0 0 0 0 0.1224 3.7697 0.0536 C 0 0 0 0 0 0 1.3732 3.1407 0.2361 C 0 0 0 0 0 0 1.4031 1.8283 0.7583 C 0 0 0 0 0 0 0.2035 1.1550 1.0881 C 0 0 0 0 0 0 -1.0443 1.7851 0.8935 C 0 0 0 0 0 0 -1.0526 3.0899 0.3730 C 0 0 0 0 0 0 -2.4749 4.0276 0.0379 S 0 0 0 0 0 0 -1.4770 5.4021 -0.5727 C 0 0 0 0 0 0 -1.9729 6.4547 -0.9707 O 0 0 0 0 0 0 0.3722 9.2468 -3.4226 H 0 0 0 0 0 0 -0.4277 8.5466 -2.0049 H 0 0 0 0 0 0 1.3285 8.8614 -1.9940 H 0 0 0 0 0 0 3.0048 6.8236 -6.3653 H 0 0 0 0 0 0 2.9680 8.4916 -6.8792 H 0 0 0 0 0 0 0.7603 6.9663 -0.4956 H 0 0 0 0 0 0 1.9198 5.6747 -0.6102 H 0 0 0 0 0 0 2.3004 3.6281 -0.0262 H 0 0 0 0 0 0 2.3533 1.3321 0.8974 H 0 0 0 0 0 0 0.2422 0.1494 1.4809 H 0 0 0 0 0 0 -1.9686 1.2788 1.1295 H 0 0 0 0 0 0 4.8813 7.8730 -5.0245 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 33 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 M CHG 1 33 -1 M END > ZINC04148139 > -21.9868 > 0.000155419 > 1 > ZINC04148139-569 $$$$ ZINC04149489 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.6686 0.3959 6.3546 C 0 0 0 0 0 0 0.8910 0.2867 4.8572 C 0 0 0 0 0 0 1.8925 -0.4406 4.2862 C 0 0 0 0 0 0 2.0551 -0.4203 2.8289 C 0 0 0 0 0 0 1.1525 0.3244 2.1657 N 0 0 0 0 0 0 0.1239 1.0402 2.7763 C 0 0 0 0 0 0 0.0010 1.0222 4.0661 N 0 0 0 0 0 0 -0.9265 1.9262 1.5831 S 0 0 0 0 0 0 -0.2038 1.4945 -0.0355 C 0 0 0 0 0 0 -0.8494 2.0548 -1.2947 C 0 0 0 0 0 0 -1.8508 2.7906 -1.1708 O 0 0 0 0 0 0 2.9289 -1.0335 2.2173 O 0 0 0 0 0 0 2.8002 -1.1760 5.0103 O 0 0 0 0 0 0 2.3318 -2.1620 5.8416 C 0 0 0 0 0 0 1.5542 -3.2253 5.3349 C 0 0 0 0 0 0 1.0890 -4.2368 6.1979 C 0 0 0 0 0 0 1.4086 -4.1950 7.5692 C 0 0 0 0 0 0 2.1988 -3.1443 8.0753 C 0 0 0 0 0 0 2.6634 -2.1334 7.2111 C 0 0 0 0 0 0 0.1997 -0.5111 6.7362 H 0 0 0 0 0 0 1.6148 0.5502 6.8724 H 0 0 0 0 0 0 0.0174 1.2375 6.5928 H 0 0 0 0 0 0 -0.2141 0.4109 -0.1467 H 0 0 0 0 0 0 0.8353 1.8208 -0.0546 H 0 0 0 0 0 0 1.2341 0.3563 1.1625 H 0 0 0 0 0 0 1.3143 -3.2621 4.2820 H 0 0 0 0 0 0 0.4886 -5.0440 5.8047 H 0 0 0 0 0 0 1.0512 -4.9707 8.2308 H 0 0 0 0 0 0 2.4499 -3.1127 9.1253 H 0 0 0 0 0 0 3.2713 -1.3279 7.5955 H 0 0 0 0 0 0 -0.3129 1.7243 -2.3731 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 12 2 0 0 0 5 25 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC04149489 > -20.6853 > 9.83176e-05 > 1 > ZINC04149489-570 $$$$ ZINC04149489 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.2421 1.0169 5.8790 C 0 0 0 0 0 0 1.0857 1.0093 4.6231 C 0 0 0 0 0 0 2.2638 0.2423 4.5235 C 0 0 0 0 0 0 2.9361 0.3252 3.2960 C 0 0 0 0 0 0 2.5019 1.0729 2.2786 N 0 0 0 0 0 0 1.3264 1.6589 2.4779 C 0 0 0 0 0 0 0.6461 1.7710 3.6129 N 0 0 0 0 0 0 0.5869 2.4068 1.0598 S 0 0 0 0 0 0 0.0423 0.8606 0.2690 C 0 0 0 0 0 0 -0.6381 -0.1825 1.1581 C 0 0 0 0 0 0 0.0940 -0.9311 1.8441 O 0 0 0 0 0 0 4.0956 -0.3723 3.1608 O 0 0 0 0 0 0 2.7362 -0.5550 5.5372 O 0 0 0 0 0 0 2.0818 -1.7336 5.8116 C 0 0 0 0 0 0 1.2597 -2.3971 4.8693 C 0 0 0 0 0 0 0.6135 -3.5996 5.2121 C 0 0 0 0 0 0 0.7884 -4.1561 6.4935 C 0 0 0 0 0 0 1.6114 -3.5057 7.4330 C 0 0 0 0 0 0 2.2543 -2.2997 7.0901 C 0 0 0 0 0 0 -0.4000 0.1362 5.8888 H 0 0 0 0 0 0 0.8728 0.9994 6.7667 H 0 0 0 0 0 0 -0.3908 1.9033 5.9195 H 0 0 0 0 0 0 0.9204 0.3860 -0.1670 H 0 0 0 0 0 0 -0.6239 1.1065 -0.5559 H 0 0 0 0 0 0 4.0958 -0.9938 3.8704 H 0 0 0 0 0 0 1.0996 -1.9919 3.8780 H 0 0 0 0 0 0 -0.0207 -4.0829 4.4824 H 0 0 0 0 0 0 0.2883 -5.0779 6.7520 H 0 0 0 0 0 0 1.7471 -3.9292 8.4169 H 0 0 0 0 0 0 2.8825 -1.7994 7.8116 H 0 0 0 0 0 0 -1.8858 -0.2286 1.1287 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC04149489 > -139.921 > 0.000115294 > 1 > ZINC04149489-571 $$$$ ZINC04149489 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.1201 1.7258 6.3503 C 0 0 0 0 0 0 0.3711 0.9599 5.0643 C 0 0 0 0 0 0 0.8393 -0.3070 5.0351 C 0 0 0 0 0 0 1.0434 -0.9495 3.7058 C 0 0 0 0 0 0 0.7337 -0.1908 2.5667 N 0 0 0 0 0 0 0.2875 1.0229 2.6868 C 0 0 0 0 0 0 0.0872 1.6471 3.9017 N 0 0 0 0 0 0 -0.1697 2.1675 1.3645 S 0 0 0 0 0 0 0.1624 1.1690 -0.1196 C 0 0 0 0 0 0 -0.1055 1.7993 -1.4832 C 0 0 0 0 0 0 -0.5404 2.9721 -1.5171 O 0 0 0 0 0 0 1.4647 -2.0971 3.5678 O 0 0 0 0 0 0 1.0886 -0.8965 6.2605 O 0 0 0 0 0 0 1.5654 -2.1765 6.3723 C 0 0 0 0 0 0 0.6672 -3.2576 6.4771 C 0 0 0 0 0 0 1.1569 -4.5720 6.6086 C 0 0 0 0 0 0 2.5458 -4.8060 6.6440 C 0 0 0 0 0 0 3.4447 -3.7250 6.5505 C 0 0 0 0 0 0 2.9544 -2.4108 6.4190 C 0 0 0 0 0 0 -0.6098 1.1961 6.9632 H 0 0 0 0 0 0 1.0454 1.8088 6.9213 H 0 0 0 0 0 0 -0.2569 2.7317 6.1648 H 0 0 0 0 0 0 -0.4301 0.2571 -0.0600 H 0 0 0 0 0 0 1.2075 0.8633 -0.1014 H 0 0 0 0 0 0 -0.2619 2.5927 3.9378 H 0 0 0 0 0 0 -0.3966 -3.0747 6.4436 H 0 0 0 0 0 0 0.4660 -5.3994 6.6755 H 0 0 0 0 0 0 2.9216 -5.8144 6.7379 H 0 0 0 0 0 0 4.5097 -3.9022 6.5728 H 0 0 0 0 0 0 3.6401 -1.5802 6.3411 H 0 0 0 0 0 0 0.1320 1.0894 -2.4844 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 7 1 0 0 0 3 13 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 12 2 0 0 0 5 6 2 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC04149489 > -2.57183 > 4.64846e-05 > 1 > ZINC04149489-572 $$$$ ZINC04158553 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.3686 1.9253 -0.0036 C 0 0 0 0 0 0 2.5685 1.1911 -0.0886 C 0 0 0 0 0 0 2.5285 -0.2100 -0.2130 C 0 0 0 0 0 0 1.2885 -0.8751 -0.2510 C 0 0 0 0 0 0 0.0892 -0.1394 -0.1655 C 0 0 0 0 0 0 0.1174 1.2675 -0.0421 C 0 0 0 0 0 0 -1.1494 2.0265 0.0452 C 0 0 0 0 0 0 -1.2145 3.2942 0.1349 N 0 0 0 0 0 0 -2.4591 4.0206 0.2197 C 0 0 0 0 0 0 -3.5889 3.3889 0.1618 N 0 0 0 0 0 0 -4.8039 4.0159 0.1633 N 0 0 0 0 0 0 -5.1122 5.2833 0.4779 C 0 0 0 0 0 0 -6.2767 5.6631 0.3842 O 0 0 0 0 0 0 -4.0181 6.2297 0.9688 C 0 0 2 0 0 0 -4.2572 7.2066 0.5475 H 0 0 0 0 0 0 -2.3489 5.8045 0.3570 S 0 0 0 0 0 0 -4.0793 6.3197 2.5122 C 0 0 0 0 0 0 -3.3407 7.5282 3.0736 C 0 0 0 0 0 0 -3.3121 8.5714 2.3863 O 0 0 0 0 0 0 3.9947 -1.1123 -0.3197 Cl 0 0 0 0 0 0 1.4071 3.0020 0.0947 H 0 0 0 0 0 0 3.5179 1.7050 -0.0565 H 0 0 0 0 0 0 1.2591 -1.9505 -0.3449 H 0 0 0 0 0 0 -0.8559 -0.6620 -0.1946 H 0 0 0 0 0 0 -2.0540 1.4111 0.0281 H 0 0 0 0 0 0 -5.5812 3.4220 -0.0725 H 0 0 0 0 0 0 -5.1107 6.4030 2.8547 H 0 0 0 0 0 0 -3.6688 5.4164 2.9627 H 0 0 0 0 0 0 -2.8425 7.3906 4.2103 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC04158553 > 14_R_16_12_17_15 > -17.7338 > 0.00012893 > 1 > 14_R_16_12_17_15 > 14_R_16_12_17_15 > ZINC04158553-573 $$$$ ZINC04159081 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -4.5770 9.0226 -3.3870 C 0 0 0 0 0 0 -3.8854 8.7990 -2.1811 C 0 0 0 0 0 0 -2.9594 7.7424 -2.0847 C 0 0 0 0 0 0 -2.7326 6.8885 -3.1891 C 0 0 0 0 0 0 -3.4064 7.1383 -4.4025 C 0 0 0 0 0 0 -4.3328 8.1948 -4.4995 C 0 0 0 0 0 0 -1.8024 5.8475 -3.1284 N 0 0 0 0 0 0 -1.8944 4.8548 -2.2898 C 0 0 0 0 0 0 -2.9946 4.5195 -1.4652 N 0 0 0 0 0 0 -2.7248 3.6435 -0.4650 C 0 0 0 0 0 0 -3.5354 3.3112 0.4061 O 0 0 0 0 0 0 -1.3098 3.0833 -0.4473 C 0 0 2 0 0 0 -0.7956 3.5457 0.3959 H 0 0 0 0 0 0 -0.5718 3.6773 -1.9712 S 0 0 0 0 0 0 -1.2947 1.5428 -0.3300 C 0 0 0 0 0 0 0.0965 1.0031 -0.0260 C 0 0 0 0 0 0 0.8617 1.7170 0.6576 O 0 0 0 0 0 0 -4.3619 4.8148 -1.7848 C 0 0 0 0 0 0 -5.2016 5.4588 -0.8448 C 0 0 0 0 0 0 -6.5389 5.7570 -1.1691 C 0 0 0 0 0 0 -7.0520 5.4119 -2.4337 C 0 0 0 0 0 0 -6.2277 4.7637 -3.3729 C 0 0 0 0 0 0 -4.8902 4.4641 -3.0502 C 0 0 0 0 0 0 -5.2897 9.8306 -3.4597 H 0 0 0 0 0 0 -4.0640 9.4359 -1.3277 H 0 0 0 0 0 0 -2.4304 7.5835 -1.1564 H 0 0 0 0 0 0 -3.2214 6.5072 -5.2593 H 0 0 0 0 0 0 -4.8556 8.3671 -5.4282 H 0 0 0 0 0 0 -1.6678 1.0799 -1.2432 H 0 0 0 0 0 0 -1.9417 1.2105 0.4814 H 0 0 0 0 0 0 -4.8186 5.7244 0.1301 H 0 0 0 0 0 0 -7.1697 6.2488 -0.4439 H 0 0 0 0 0 0 -8.0778 5.6409 -2.6815 H 0 0 0 0 0 0 -6.6191 4.4959 -4.3429 H 0 0 0 0 0 0 -4.2682 3.9685 -3.7817 H 0 0 0 0 0 0 0.3635 -0.1302 -0.4760 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 7 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 28 1 0 0 0 7 8 2 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 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 2 0 0 0 16 36 1 0 0 0 18 23 2 0 0 0 18 19 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 2 0 0 0 21 33 1 0 0 0 22 23 1 0 0 0 22 34 1 0 0 0 23 35 1 0 0 0 M CHG 1 36 -1 M END > ZINC04159081 > 12_R_14_10_15_13 > 21.7587 > 4.71823e-05 > 1 > 12_R_14_10_15_13 > 12_R_14_10_15_13 > ZINC04159081-574 $$$$ ZINC04160866 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.2788 -0.0268 0.4070 C 0 0 0 0 0 0 1.5511 -0.5816 0.1754 C 0 0 0 0 0 0 2.6235 0.2549 -0.1886 C 0 0 0 0 0 0 2.4323 1.6446 -0.3187 C 0 0 0 0 0 0 1.1573 2.2119 -0.0779 C 0 0 0 0 0 0 0.0848 1.3624 0.2786 C 0 0 0 0 0 0 0.9113 3.6495 -0.1941 C 0 0 0 0 0 0 -0.2462 4.1795 -0.6125 N 0 0 0 0 0 0 -0.2323 5.5678 -0.5927 N 0 0 0 0 0 0 0.9326 6.0530 -0.1426 C 0 0 0 0 0 0 2.1228 4.8375 0.2896 S 0 0 0 0 0 0 1.2348 7.4290 -0.0170 N 0 0 0 0 0 0 0.4438 8.4998 -0.1651 C 0 0 0 0 0 0 -0.7537 8.4551 -0.4447 O 0 0 0 0 0 0 1.2187 9.6992 0.0711 C 0 0 0 0 0 0 0.6566 10.9188 0.0911 C 0 0 0 0 0 0 1.4591 12.2061 0.3498 C 0 0 0 0 0 0 2.5375 12.0552 0.9664 O 0 0 0 0 0 0 3.4850 2.4105 -0.6918 F 0 0 0 0 0 0 -0.5500 -0.6638 0.6819 H 0 0 0 0 0 0 1.7039 -1.6469 0.2715 H 0 0 0 0 0 0 3.6001 -0.1663 -0.3758 H 0 0 0 0 0 0 -0.8953 1.7832 0.4569 H 0 0 0 0 0 0 2.1778 7.6528 0.2489 H 0 0 0 0 0 0 2.2847 9.6490 0.2440 H 0 0 0 0 0 0 -0.4033 11.0348 -0.0771 H 0 0 0 0 0 0 0.9771 13.2540 -0.1249 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC04160866 > -32.8279 > 8.08468e-05 > 1 > ZINC04160866-575 $$$$ ZINC04160871 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.9549 1.8621 0.2454 C 0 0 0 0 0 0 -1.3304 3.2189 0.2997 C 0 0 0 0 0 0 -0.3787 4.2011 0.6321 C 0 0 0 0 0 0 0.9482 3.8262 0.9156 C 0 0 0 0 0 0 1.3266 2.4700 0.8621 C 0 0 0 0 0 0 0.3760 1.4827 0.5229 C 0 0 0 0 0 0 0.7762 0.0182 0.4605 C 0 0 0 0 0 0 0.2869 -0.7646 1.6319 C 0 0 0 0 0 0 -0.8225 -1.5127 1.5871 N 0 0 0 0 0 0 -1.0700 -2.1516 2.7954 N 0 0 0 0 0 0 -0.1379 -1.8600 3.7158 C 0 0 0 0 0 0 1.1372 -0.7856 3.1701 S 0 0 0 0 0 0 -0.1190 -2.3937 5.0184 N 0 0 0 0 0 0 -1.0778 -2.9887 5.7339 C 0 0 0 0 0 0 -2.2204 -3.2189 5.3362 O 0 0 0 0 0 0 -0.6656 -3.4314 7.1417 C 0 0 0 0 0 0 -0.2918 -2.2621 8.0878 C 0 0 0 0 0 0 1.1010 -1.6717 7.8447 C 0 0 0 0 0 0 1.7288 -2.0280 6.8203 O 0 0 0 0 0 0 -0.7384 5.5055 0.6769 F 0 0 0 0 0 0 -1.6933 1.1106 0.0019 H 0 0 0 0 0 0 -2.3495 3.5088 0.0923 H 0 0 0 0 0 0 1.6724 4.5826 1.1788 H 0 0 0 0 0 0 2.3459 2.1932 1.0907 H 0 0 0 0 0 0 0.3812 -0.4258 -0.4539 H 0 0 0 0 0 0 1.8610 -0.0751 0.4079 H 0 0 0 0 0 0 0.7312 -2.2148 5.5822 H 0 0 0 0 0 0 -1.4944 -3.9880 7.5777 H 0 0 0 0 0 0 0.1629 -4.1365 7.0639 H 0 0 0 0 0 0 -1.0224 -1.4571 8.0101 H 0 0 0 0 0 0 -0.3205 -2.6073 9.1204 H 0 0 0 0 0 0 1.5050 -0.8411 8.6798 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04160871 > -56.0905 > 8.19143e-05 > 1 > ZINC04160871-576 $$$$ ZINC04160874 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -10.6748 2.2404 0.2063 C 0 0 0 0 0 0 -12.0851 2.3405 0.2327 C 0 0 0 0 0 0 -12.6508 3.6237 0.2361 C 0 0 0 0 0 0 -11.8676 4.7576 0.2152 C 0 0 0 0 0 0 -10.4664 4.6855 0.1891 C 0 0 0 0 0 0 -9.8545 3.4049 0.1835 C 0 0 0 0 0 0 -8.3903 3.3076 0.1556 C 0 0 0 0 0 0 -7.5596 4.3564 0.2304 N 0 0 0 0 0 0 -6.2224 3.9850 0.1794 N 0 0 0 0 0 0 -6.0732 2.6591 0.0672 C 0 0 0 0 0 0 -7.5727 1.7494 0.0081 S 0 0 0 0 0 0 -4.8285 1.9920 -0.0125 N 0 0 0 0 0 0 -3.5831 2.4783 0.0673 C 0 0 0 0 0 0 -3.3007 3.6629 0.2427 O 0 0 0 0 0 0 -2.6406 1.3896 -0.0777 C 0 0 0 0 0 0 -1.3153 1.5714 0.0401 C 0 0 0 0 0 0 -0.2980 0.4255 -0.1042 C 0 0 0 0 0 0 -0.7514 -0.7258 0.0831 O 0 0 0 0 0 0 -12.6619 5.8580 0.2244 O 0 0 0 0 0 0 -13.9814 5.3791 0.2531 C 0 0 0 0 0 0 -13.9613 3.9745 0.2593 O 0 0 0 0 0 0 -10.2363 1.2541 0.2065 H 0 0 0 0 0 0 -12.7101 1.4602 0.2505 H 0 0 0 0 0 0 -9.8760 5.5905 0.1731 H 0 0 0 0 0 0 -4.8667 0.9954 -0.1347 H 0 0 0 0 0 0 -2.9790 0.3840 -0.2850 H 0 0 0 0 0 0 -0.9142 2.5523 0.2452 H 0 0 0 0 0 0 -14.4817 5.7423 1.1515 H 0 0 0 0 0 0 -14.5175 5.7340 -0.6278 H 0 0 0 0 0 0 0.8550 0.7592 -0.4433 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC04160874 > -26.1367 > 0.000226671 > 1 > ZINC04160874-577 $$$$ ZINC04166543 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.1150 -1.0815 3.4810 C 0 0 0 0 0 0 0.0561 -1.6228 4.0456 C 0 0 0 0 0 0 1.2605 -1.6055 3.3154 C 0 0 0 0 0 0 1.2982 -1.0458 2.0241 C 0 0 0 0 0 0 0.1276 -0.4969 1.4569 C 0 0 0 0 0 0 -1.0797 -0.5216 2.1892 C 0 0 0 0 0 0 0.1585 0.1210 0.0682 C 0 0 0 0 0 0 0.0198 1.5632 0.1277 N 0 0 0 0 0 0 -1.1281 2.3244 0.0344 C 0 0 0 0 0 0 -0.6211 3.6282 0.1688 C 0 0 0 0 0 0 -1.6004 4.6440 0.1115 C 0 0 0 0 0 0 -2.8996 4.3019 -0.0559 N 0 0 0 0 0 0 -3.2247 3.0158 -0.1701 C 0 0 0 0 0 0 -2.4278 1.9439 -0.1396 N 0 0 0 0 0 0 -1.2166 6.3567 0.2563 S 0 0 0 0 0 0 -2.7923 7.2405 0.0205 C 0 0 0 0 0 0 -2.7582 8.7615 -0.0589 C 0 0 0 0 0 0 -1.9194 9.2802 -0.8275 O 0 0 0 0 0 0 0.7574 3.5891 0.3299 N 0 0 0 0 0 0 1.1265 2.3412 0.3053 N 0 0 0 0 0 0 2.4621 -1.0462 1.3323 F 0 0 0 0 0 0 -2.0404 -1.0911 4.0394 H 0 0 0 0 0 0 0.0318 -2.0491 5.0378 H 0 0 0 0 0 0 2.1617 -2.0191 3.7428 H 0 0 0 0 0 0 -1.9821 -0.1048 1.7634 H 0 0 0 0 0 0 -0.6599 -0.2840 -0.5280 H 0 0 0 0 0 0 1.0828 -0.1258 -0.4551 H 0 0 0 0 0 0 -4.2779 2.8144 -0.3038 H 0 0 0 0 0 0 -3.2431 6.8932 -0.9077 H 0 0 0 0 0 0 -3.4700 6.9509 0.8229 H 0 0 0 0 0 0 -3.5988 9.3833 0.6275 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 19 20 2 0 0 0 M CHG 1 31 -1 M END > ZINC04166543 > -32.1716 > 0.000143171 > 1 > ZINC04166543-578 $$$$ ZINC04170893 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.1274 -2.3264 -1.2157 C 0 0 0 0 0 0 4.2790 -1.6307 0.1546 C 0 0 1 0 0 0 3.5108 -1.9783 0.8444 H 0 0 0 0 0 0 5.6122 -2.0127 0.8334 C 0 0 0 0 0 0 5.8596 -1.4818 1.9388 O 0 0 0 0 0 0 4.2027 -0.2105 -0.0140 O 0 0 0 0 0 0 2.9807 0.4015 -0.1955 C 0 0 0 0 0 0 1.7285 -0.2598 -0.1704 C 0 0 0 0 0 0 0.5356 0.4598 -0.3786 C 0 0 0 0 0 0 0.5634 1.8504 -0.6056 C 0 0 0 0 0 0 1.8102 2.5104 -0.6345 C 0 0 0 0 0 0 3.0021 1.7905 -0.4247 C 0 0 0 0 0 0 -0.7058 2.5531 -0.8586 C 0 0 0 0 0 0 -1.2071 3.6925 -0.3149 C 0 0 0 0 0 0 -0.5911 4.4356 0.8048 C 0 0 0 0 0 0 0.4256 4.1132 1.4106 O 0 0 0 0 0 0 -1.2138 5.5609 1.1948 N 0 0 0 0 0 0 -2.3620 6.0812 0.7031 C 0 0 0 0 0 0 -3.0267 7.4844 1.2772 S 0 0 0 0 0 0 -2.9321 5.3641 -0.2924 N 0 0 0 0 0 0 -2.4776 4.2241 -0.8379 C 0 0 0 0 0 0 -3.1350 3.7028 -1.7389 O 0 0 0 0 0 0 4.1871 -3.4093 -1.1059 H 0 0 0 0 0 0 3.1810 -2.0897 -1.6958 H 0 0 0 0 0 0 4.9310 -2.0204 -1.8857 H 0 0 0 0 0 0 1.6579 -1.3218 0.0024 H 0 0 0 0 0 0 -0.4054 -0.0693 -0.3606 H 0 0 0 0 0 0 1.8667 3.5726 -0.8157 H 0 0 0 0 0 0 3.9533 2.3020 -0.4389 H 0 0 0 0 0 0 -1.2669 2.0990 -1.6640 H 0 0 0 0 0 0 -0.7723 6.0610 1.9521 H 0 0 0 0 0 0 -3.7960 5.7217 -0.6710 H 0 0 0 0 0 0 6.3492 -2.8548 0.2693 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 21 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 M CHG 1 33 -1 M END > ZINC04170893 > 2_S_6_4_1_3 > -20.7776 > 8.49727e-05 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC04170893-579 $$$$ ZINC04171824 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.4579 -3.7289 -0.0868 C 0 0 0 0 0 0 0.9895 -2.7513 0.8105 C 0 0 0 0 0 0 -0.2233 -2.9758 1.4849 C 0 0 0 0 0 0 -0.9136 -4.1771 1.2401 C 0 0 0 0 0 0 -0.4664 -5.1228 0.3821 N 0 0 0 0 0 0 0.6908 -4.8929 -0.2661 C 0 0 0 0 0 0 -0.7514 -2.0002 2.4263 C 0 0 0 0 0 0 -0.8174 -2.2554 3.7371 N 0 0 0 0 0 0 -1.3669 -1.1294 4.3082 N 0 0 0 0 0 0 -1.5944 -0.2896 3.2937 C 0 0 0 0 0 0 -1.1904 -0.7676 2.1016 N 0 0 0 0 0 0 -1.2479 -0.1291 0.7973 C 0 0 0 0 0 0 0.0469 0.5240 0.4378 C 0 0 0 0 0 0 0.7932 1.5081 1.0242 C 0 0 0 0 0 0 1.9428 1.6838 0.2052 C 0 0 0 0 0 0 1.8113 0.7935 -0.8224 C 0 0 0 0 0 0 0.6622 0.0764 -0.6935 O 0 0 0 0 0 0 -2.2657 1.3231 3.5086 S 0 0 0 0 0 0 -3.9732 0.7970 3.8724 C 0 0 0 0 0 0 -4.7367 -0.0227 2.8304 C 0 0 0 0 0 0 -4.1518 -0.3239 1.7664 O 0 0 0 0 0 0 2.3819 -3.5879 -0.6259 H 0 0 0 0 0 0 1.5530 -1.8457 0.9808 H 0 0 0 0 0 0 -1.8466 -4.3883 1.7425 H 0 0 0 0 0 0 1.0193 -5.6642 -0.9469 H 0 0 0 0 0 0 -2.0453 0.6130 0.7895 H 0 0 0 0 0 0 -1.5302 -0.8772 0.0566 H 0 0 0 0 0 0 0.5325 2.0323 1.9333 H 0 0 0 0 0 0 2.7586 2.3766 0.3493 H 0 0 0 0 0 0 2.4097 0.5501 -1.6882 H 0 0 0 0 0 0 -3.9595 0.2140 4.7926 H 0 0 0 0 0 0 -4.5635 1.6878 4.0799 H 0 0 0 0 0 0 -5.9128 -0.3282 3.1151 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 6 25 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04171824 > -51.4356 > 0.000119377 > 1 > ZINC04171824-580 $$$$ ZINC04171916 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 1.1545 6.1640 0.1235 C 0 0 0 0 0 0 2.3978 5.5164 0.1186 C 0 0 0 0 0 0 2.4840 4.1076 0.0709 C 0 0 0 0 0 0 3.7103 3.4032 0.0651 C 0 0 0 0 0 0 3.7284 2.0030 0.0145 C 0 0 0 0 0 0 2.5209 1.2901 -0.0271 C 0 0 0 0 0 0 1.2681 1.9455 -0.0223 C 0 0 0 0 0 0 1.2709 3.3596 0.0256 C 0 0 0 0 0 0 0.0041 3.9909 0.0267 C 0 0 0 0 0 0 -0.0232 5.4036 0.0780 C 0 0 0 0 0 0 -1.2764 3.1935 -0.0273 C 0 0 0 0 0 0 -2.3436 3.8114 -0.0730 O 0 0 0 0 0 0 -1.1983 1.8358 -0.0407 N 0 0 0 0 0 0 -0.0194 1.1581 -0.0654 C 0 0 0 0 0 0 0.0540 -0.0715 -0.1391 O 0 0 0 0 0 0 -2.4578 1.0589 -0.0050 C 0 0 0 0 0 0 -2.9029 0.7793 1.4434 C 0 0 0 0 0 0 -4.2137 -0.0248 1.5199 C 0 0 0 0 0 0 -4.6620 -0.2927 2.9588 C 0 0 0 0 0 0 -3.9526 0.1400 3.8940 O 0 0 0 0 0 0 4.9024 4.0668 0.1103 O 0 0 0 0 0 0 1.1002 7.2425 0.1637 H 0 0 0 0 0 0 3.2894 6.1222 0.1530 H 0 0 0 0 0 0 4.6695 1.4725 0.0126 H 0 0 0 0 0 0 2.5559 0.2097 -0.0595 H 0 0 0 0 0 0 -0.9761 5.9158 0.0850 H 0 0 0 0 0 0 -3.2583 1.5782 -0.5350 H 0 0 0 0 0 0 -2.3578 0.1132 -0.5407 H 0 0 0 0 0 0 -2.1239 0.2310 1.9761 H 0 0 0 0 0 0 -3.0369 1.7189 1.9823 H 0 0 0 0 0 0 -5.0182 0.5086 1.0151 H 0 0 0 0 0 0 -4.1010 -0.9867 1.0213 H 0 0 0 0 0 0 4.7917 4.9978 0.2118 H 0 0 0 0 0 0 -5.7240 -0.9358 3.0916 O 0 5 0 0 0 0 1 10 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 21 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC04171916 > 8.81538 > 0.000129772 > 1 > ZINC04171916-581 $$$$ ZINC04172077 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -1.5062 1.7752 0.0956 C 0 0 0 0 0 0 -0.3477 0.9766 0.1500 C 0 0 0 0 0 0 0.9234 1.5822 0.1389 C 0 0 0 0 0 0 1.0237 2.9841 0.0740 C 0 0 0 0 0 0 -0.1323 3.8146 0.0178 C 0 0 0 0 0 0 -1.3934 3.1784 0.0310 C 0 0 0 0 0 0 0.1023 5.1849 -0.0417 N 0 0 0 0 0 0 1.4218 5.4205 -0.0392 C 0 0 0 0 0 0 2.4675 3.9879 0.0460 S 0 0 0 0 0 0 1.9067 6.7204 -0.1021 N 0 0 0 0 0 0 3.1525 7.3199 -0.0991 C 0 0 0 0 0 0 4.2492 6.6419 0.0134 N 0 0 0 0 0 0 5.4853 7.2842 0.0007 C 0 0 0 0 0 0 6.5528 6.6703 0.0289 O 0 0 0 0 0 0 5.5249 8.8132 0.1067 C 0 0 0 0 0 0 4.2360 9.4892 -0.3860 C 0 0 2 0 0 0 4.1083 10.4431 0.1230 H 0 0 0 0 0 0 3.0544 8.6921 -0.1906 N 0 0 0 0 0 0 4.2126 9.7682 -1.8812 C 0 0 0 0 0 0 3.0869 9.5608 -2.4028 O 0 0 0 0 0 0 -2.4829 1.3125 0.1022 H 0 0 0 0 0 0 -0.4337 -0.1006 0.1979 H 0 0 0 0 0 0 1.8244 0.9871 0.1775 H 0 0 0 0 0 0 -2.2781 3.7939 -0.0125 H 0 0 0 0 0 0 1.1354 7.3556 -0.2018 H 0 0 0 0 0 0 6.3984 9.1857 -0.4298 H 0 0 0 0 0 0 5.6848 9.0595 1.1547 H 0 0 0 0 0 0 2.7673 8.9993 -1.1719 H 0 0 0 0 0 0 5.2387 10.1849 -2.4442 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC04172077 > 16_S_18_19_15_17 > -108.307 > 0.000102672 > 1 > 16_S_18_19_15_17 > 16_S_18_19_15_17 > ZINC04172077-582 $$$$ ZINC04172216 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.4702 -1.7427 0.0439 C 0 0 0 0 0 0 -2.7710 -2.1722 -0.2878 C 0 0 0 0 0 0 -3.7131 -1.2522 -0.7828 C 0 0 0 0 0 0 -3.3542 0.0978 -0.9460 C 0 0 0 0 0 0 -2.0537 0.5264 -0.6137 C 0 0 0 0 0 0 -1.0968 -0.3882 -0.1141 C 0 0 0 0 0 0 0.2636 0.0570 0.2280 C 0 0 0 0 0 0 1.3666 -0.7128 0.5217 C 0 0 0 0 0 0 2.7857 0.2402 0.8671 S 0 0 0 0 0 0 1.8242 1.6895 0.5961 C 0 0 0 0 0 0 0.5541 1.4251 0.2867 N 0 0 0 0 0 0 2.2576 3.0282 0.6796 N 0 0 0 0 0 0 3.4713 3.4971 0.9930 C 0 0 0 0 0 0 4.4341 2.7913 1.3001 O 0 0 0 0 0 0 3.6281 5.0201 1.0167 C 0 0 0 0 0 0 3.5011 5.6832 -0.3756 C 0 0 0 0 0 0 2.0583 5.8164 -0.8670 C 0 0 0 0 0 0 1.1498 5.2948 -0.1808 O 0 0 0 0 0 0 -4.9618 -1.6680 -1.1005 F 0 0 0 0 0 0 -0.7629 -2.4616 0.4267 H 0 0 0 0 0 0 -3.0508 -3.2072 -0.1629 H 0 0 0 0 0 0 -4.0748 0.8062 -1.3264 H 0 0 0 0 0 0 -1.7908 1.5675 -0.7466 H 0 0 0 0 0 0 1.4398 -1.7863 0.5480 H 0 0 0 0 0 0 1.5963 3.7651 0.3887 H 0 0 0 0 0 0 2.9015 5.4437 1.7113 H 0 0 0 0 0 0 4.6083 5.2540 1.4302 H 0 0 0 0 0 0 3.9262 6.6854 -0.3438 H 0 0 0 0 0 0 4.0682 5.1268 -1.1216 H 0 0 0 0 0 0 1.8937 6.4298 -1.9389 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04172216 > -62.3145 > 8.88755e-05 > 1 > ZINC04172216-583 $$$$ ZINC04175176 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -0.9721 3.1024 1.4410 C 0 0 0 0 0 0 0.2240 2.5853 1.9734 C 0 0 0 0 0 0 1.0801 1.8151 1.1650 C 0 0 0 0 0 0 0.7395 1.5624 -0.1799 C 0 0 0 0 0 0 -0.4580 2.0794 -0.7127 C 0 0 0 0 0 0 -1.3243 2.8517 0.0989 C 0 0 0 0 0 0 -2.5444 3.4172 -0.3480 N 0 0 0 0 0 0 -3.2324 3.2543 -1.4890 C 0 0 0 0 0 0 -2.8605 2.5791 -2.4511 O 0 0 0 0 0 0 -4.5409 4.0450 -1.5253 C 0 0 1 0 0 0 -4.2716 5.1007 -1.4470 H 0 0 0 0 0 0 -5.4595 3.9100 -2.7597 C 0 0 1 0 0 0 -5.1081 4.3960 -3.6700 H 0 0 0 0 0 0 -5.9885 2.5037 -2.9430 C 0 0 0 0 0 0 -6.8642 2.3160 -1.9598 C 0 0 0 0 0 0 -6.8491 3.5903 -1.1444 C 0 0 1 0 0 0 -7.7553 3.7806 -0.5681 H 0 0 0 0 0 0 -5.5047 3.6415 -0.3783 C 0 0 2 0 0 0 -5.2798 2.6575 0.0352 H 0 0 0 0 0 0 -5.4048 4.6331 0.7839 C 0 0 0 0 0 0 -4.2352 4.9022 1.1540 O 0 0 0 0 0 0 -6.5877 4.5523 -2.1701 O 0 0 0 0 0 0 1.7874 0.6218 -1.1814 Cl 0 0 0 0 0 0 2.2299 1.3227 1.6872 F 0 0 0 0 0 0 -1.6284 3.6948 2.0668 H 0 0 0 0 0 0 0.4852 2.7797 3.0023 H 0 0 0 0 0 0 -0.6890 1.8734 -1.7459 H 0 0 0 0 0 0 -3.0560 4.0122 0.3269 H 0 0 0 0 0 0 -5.6648 1.8120 -3.7054 H 0 0 0 0 0 0 -7.4316 1.4305 -1.7185 H 0 0 0 0 0 0 -6.4495 5.0236 1.3421 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04175176 > 10_R_8_12_18_11 > 12_R_22_10_14_13 > 16_S_22_18_15_17 > 18_R_20_16_10_19 > 14.0726 > 0.000147691 > 1 > 10_R_8_12_18_11 > 12_R_22_10_14_13 > 16_S_22_18_15_17 > 18_R_20_16_10_19 > 10_R_8_12_18_11 > 12_R_22_10_14_13 > 16_S_22_18_15_17 > 18_R_20_16_10_19 > ZINC04175176-584 $$$$ ZINC04178551 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.0258 -1.7670 8.4716 C 0 0 0 0 0 0 -1.9655 -1.3498 9.2999 C 0 0 0 0 0 0 -1.0043 -0.4425 8.8121 C 0 0 0 0 0 0 -1.1021 0.0504 7.4940 C 0 0 0 0 0 0 -2.1646 -0.3694 6.6675 C 0 0 0 0 0 0 -3.1250 -1.2766 7.1550 C 0 0 0 0 0 0 -0.0673 1.0201 6.9545 C 0 0 0 0 0 0 0.7909 0.3638 5.9779 N 0 0 0 0 0 0 1.7169 -0.5481 6.3574 C 0 0 0 0 0 0 2.5651 -1.2269 5.5474 N 0 0 0 0 0 0 2.4695 -0.9741 4.2257 C 0 0 0 0 0 0 1.5316 -0.0505 3.6996 C 0 0 0 0 0 0 1.2195 0.3753 2.4831 N 0 0 0 0 0 0 0.2243 1.2594 2.6849 C 0 0 0 0 0 0 -0.1160 1.4285 3.9771 N 0 0 0 0 0 0 0.6961 0.6090 4.6335 C 0 0 0 0 0 0 -0.5685 2.1300 1.3884 S 0 0 0 0 0 0 0.2181 1.4931 -0.1239 C 0 0 0 0 0 0 -0.3305 1.9405 -1.4723 C 0 0 0 0 0 0 -1.5681 2.0789 -1.5803 O 0 0 0 0 0 0 3.3038 -1.6422 3.4180 N 0 0 0 0 0 0 -3.7629 -2.4631 8.8441 H 0 0 0 0 0 0 -1.8894 -1.7262 10.3094 H 0 0 0 0 0 0 -0.1934 -0.1272 9.4518 H 0 0 0 0 0 0 -2.2388 0.0044 5.6553 H 0 0 0 0 0 0 -3.9355 -1.5949 6.5156 H 0 0 0 0 0 0 0.5495 1.4168 7.7622 H 0 0 0 0 0 0 -0.5726 1.8767 6.5047 H 0 0 0 0 0 0 1.7920 -0.7682 7.4132 H 0 0 0 0 0 0 0.1540 0.4063 -0.1086 H 0 0 0 0 0 0 1.2779 1.7427 -0.0855 H 0 0 0 0 0 0 3.2062 -1.5392 2.4158 H 0 0 0 0 0 0 3.8893 -2.3835 3.7656 H 0 0 0 0 0 0 0.5031 2.1049 -2.3896 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 21 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 34 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 M CHG 1 34 -1 M END > ZINC04178551 > -21.0773 > 0.000171306 > 1 > ZINC04178551-585 $$$$ ZINC04180113 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.0141 2.9692 -0.3768 C 0 0 0 0 0 0 1.3300 1.7005 -0.2285 N 0 0 0 0 0 0 -0.0240 1.4322 -0.1315 C 0 0 0 0 0 0 -0.1980 0.0844 -0.0039 C 0 0 0 0 0 0 1.1361 -0.4115 -0.0328 C 0 0 0 0 0 0 2.0530 0.5523 -0.1671 N 0 0 0 0 0 0 1.4306 -1.8788 0.0798 C 0 0 0 0 0 0 0.5493 -2.7305 0.2023 O 0 0 0 0 0 0 2.7491 -2.1141 0.0288 N 0 0 0 0 0 0 3.4897 -3.3251 0.0948 C 0 0 0 0 0 0 4.8950 -3.2196 0.0093 C 0 0 0 0 0 0 5.7051 -4.3703 0.0662 C 0 0 0 0 0 0 5.1144 -5.6398 0.2095 C 0 0 0 0 0 0 3.7151 -5.7577 0.2958 C 0 0 0 0 0 0 2.9036 -4.6078 0.2390 C 0 0 0 0 0 0 3.1526 -6.9816 0.4336 F 0 0 0 0 0 0 -1.1486 2.4077 -0.1559 C 0 0 0 0 0 0 -2.3192 1.9742 -0.0544 O 0 0 0 0 0 0 1.7694 3.6112 0.4697 H 0 0 0 0 0 0 3.0931 2.8259 -0.4228 H 0 0 0 0 0 0 1.6739 3.4569 -1.2905 H 0 0 0 0 0 0 -1.1376 -0.4382 0.0929 H 0 0 0 0 0 0 3.2517 -1.2408 -0.0750 H 0 0 0 0 0 0 5.3626 -2.2512 -0.1010 H 0 0 0 0 0 0 6.7791 -4.2782 -0.0002 H 0 0 0 0 0 0 5.7288 -6.5265 0.2539 H 0 0 0 0 0 0 1.8352 -4.7415 0.3087 H 0 0 0 0 0 0 -0.8992 3.6288 -0.2765 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC04180113 > 26.7233 > 4.95541e-05 > 1 > ZINC04180113-586 $$$$ ZINC04180214 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.0154 2.9727 -0.4112 C 0 0 0 0 0 0 1.3310 1.7064 -0.2443 N 0 0 0 0 0 0 -0.0224 1.4410 -0.1330 C 0 0 0 0 0 0 -0.1971 0.0948 0.0096 C 0 0 0 0 0 0 1.1360 -0.4031 -0.0258 C 0 0 0 0 0 0 2.0531 0.5580 -0.1776 N 0 0 0 0 0 0 1.4299 -1.8695 0.0989 C 0 0 0 0 0 0 0.5492 -2.7193 0.2375 O 0 0 0 0 0 0 2.7476 -2.1067 0.0389 N 0 0 0 0 0 0 3.4873 -3.3177 0.1106 C 0 0 0 0 0 0 4.8919 -3.2150 0.0119 C 0 0 0 0 0 0 5.7011 -4.3659 0.0733 C 0 0 0 0 0 0 5.1102 -5.6330 0.2344 C 0 0 0 0 0 0 3.7114 -5.7479 0.3339 C 0 0 0 0 0 0 2.9007 -4.5978 0.2727 C 0 0 0 0 0 0 2.8728 -7.5706 0.5650 Br 0 0 0 0 0 0 -1.1459 2.4177 -0.1575 C 0 0 0 0 0 0 -2.3161 1.9868 -0.0416 O 0 0 0 0 0 0 1.7789 3.6235 0.4308 H 0 0 0 0 0 0 3.0938 2.8275 -0.4651 H 0 0 0 0 0 0 1.6680 3.4517 -1.3269 H 0 0 0 0 0 0 -1.1366 -0.4255 0.1197 H 0 0 0 0 0 0 3.2499 -1.2349 -0.0780 H 0 0 0 0 0 0 5.3597 -2.2482 -0.1121 H 0 0 0 0 0 0 6.7747 -4.2756 -0.0033 H 0 0 0 0 0 0 5.7248 -6.5197 0.2823 H 0 0 0 0 0 0 1.8326 -4.7288 0.3529 H 0 0 0 0 0 0 -0.8959 3.6372 -0.2925 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC04180214 > 26.3887 > 9.56693e-05 > 1 > ZINC04180214-587 $$$$ ZINC04182985 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.3613 1.5323 -0.0415 C 0 0 0 0 0 0 3.5548 2.2556 -0.2269 C 0 0 0 0 0 0 3.5236 3.6451 -0.5051 C 0 0 0 0 0 0 2.2684 4.2876 -0.5783 C 0 0 0 0 0 0 1.0776 3.5595 -0.3901 C 0 0 0 0 0 0 1.1093 2.1738 -0.1226 C 0 0 0 0 0 0 -0.1079 1.3625 0.0617 C 0 0 0 0 0 0 -1.2565 1.6543 0.7115 C 0 0 0 0 0 0 -1.5915 2.8090 1.5227 C 0 0 0 0 0 0 -0.9367 3.7992 1.8295 O 0 0 0 0 0 0 -2.8370 2.5610 1.9272 N 0 0 0 0 0 0 -3.3169 1.3984 1.4884 C 0 0 0 0 0 0 -4.4263 0.9326 1.7181 O 0 0 0 0 0 0 -2.3630 0.8331 0.7557 N 0 0 0 0 0 0 2.1414 6.2663 -0.9717 Br 0 0 0 0 0 0 4.6515 4.4094 -0.7147 O 0 0 0 0 0 0 5.9207 3.7538 -0.6946 C 0 0 0 0 0 0 7.0592 4.7151 -1.0440 C 0 0 0 0 0 0 7.1241 5.1246 -2.2245 O 0 0 0 0 0 0 2.4189 0.4736 0.1656 H 0 0 0 0 0 0 4.4887 1.7202 -0.1540 H 0 0 0 0 0 0 0.1409 4.0884 -0.4720 H 0 0 0 0 0 0 -0.0791 0.4226 -0.4690 H 0 0 0 0 0 0 -3.3559 3.1876 2.5171 H 0 0 0 0 0 0 -2.4300 -0.0558 0.2880 H 0 0 0 0 0 0 6.1098 3.3280 0.2918 H 0 0 0 0 0 0 5.9446 2.9448 -1.4254 H 0 0 0 0 0 0 7.8825 4.9763 -0.1383 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC04182985 > 10.4859 > 0.000129889 > 1 > ZINC04182985-588 $$$$ ZINC04184414 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 1.0870 1.9943 0.1449 C 0 0 0 0 0 0 -0.0145 1.0961 0.2236 C 0 0 0 0 0 0 -1.1444 1.8372 0.0039 C 0 0 0 0 0 0 -0.8047 3.1442 -0.2068 O 0 0 0 0 0 0 0.5507 3.2226 -0.1176 C 0 0 0 0 0 0 -2.5664 1.5301 -0.0468 C 0 0 0 0 0 0 -3.4871 2.3743 -0.2711 N 0 0 0 0 0 0 -4.7943 1.7802 -0.2539 N 0 0 0 0 0 0 -5.7518 2.6478 -0.1287 C 0 0 0 0 0 0 -5.5350 4.0111 -0.0291 N 0 0 0 0 0 0 -6.5779 4.8309 0.1029 C 0 0 0 0 0 0 -6.4517 6.0505 0.2076 O 0 0 0 0 0 0 -7.9324 4.1321 0.1009 C 0 0 1 0 0 0 -8.4640 4.4501 -0.7964 H 0 0 0 0 0 0 -7.5315 2.3726 -0.0451 S 0 0 0 0 0 0 -8.7408 4.4667 1.3730 C 0 0 0 0 0 0 -10.1932 4.0186 1.2737 C 0 0 0 0 0 0 -10.7350 4.0322 0.1472 O 0 0 0 0 0 0 2.1372 1.7716 0.2657 H 0 0 0 0 0 0 0.0105 0.0341 0.4183 H 0 0 0 0 0 0 0.9634 4.2107 -0.2639 H 0 0 0 0 0 0 -2.8104 0.4775 0.1293 H 0 0 0 0 0 0 -4.5924 4.3599 -0.0475 H 0 0 0 0 0 0 -8.2848 4.0109 2.2514 H 0 0 0 0 0 0 -8.7559 5.5426 1.5450 H 0 0 0 0 0 0 -10.7470 3.6893 2.3435 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 21 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 15 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC04184414 > 13_S_15_11_16_14 > -29.1216 > 0.000116231 > 1 > 13_S_15_11_16_14 > 13_S_15_11_16_14 > ZINC04184414-589 $$$$ ZINC04184942 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -4.8602 -1.1273 1.3473 C 0 0 0 0 0 0 -6.2420 -1.1517 1.6198 C 0 0 0 0 0 0 -7.1603 -0.7328 0.6385 C 0 0 0 0 0 0 -6.6961 -0.2901 -0.6147 C 0 0 0 0 0 0 -5.3140 -0.2657 -0.8874 C 0 0 0 0 0 0 -4.3874 -0.6828 0.0927 C 0 0 0 0 0 0 -2.8905 -0.6595 -0.2048 C 0 0 1 0 0 0 -2.7850 -0.2248 -1.1988 H 0 0 0 0 0 0 -2.1254 0.1931 0.8443 C 0 0 0 0 0 0 -0.8799 0.9140 0.3233 C 0 0 0 0 0 0 -0.6266 0.8741 -0.9025 O 0 0 0 0 0 0 -2.3272 -2.4029 -0.2542 S 0 0 0 0 0 0 -1.3420 -2.4148 -1.7192 C 0 0 0 0 0 0 -0.5985 -1.3830 -2.1224 N 0 0 0 0 0 0 -0.5146 -0.4471 -1.6659 H 0 0 0 0 0 0 -0.0222 -1.8333 -3.2354 C 0 0 0 0 0 0 -0.3644 -3.0841 -3.5493 N 0 0 0 0 0 0 -1.2354 -3.4707 -2.5393 N 0 0 0 0 0 0 -8.8535 -0.7628 0.9707 Cl 0 0 0 0 0 0 -4.1557 -1.4529 2.0993 H 0 0 0 0 0 0 -6.5961 -1.4929 2.5808 H 0 0 0 0 0 0 -7.4003 0.0307 -1.3675 H 0 0 0 0 0 0 -4.9656 0.0752 -1.8517 H 0 0 0 0 0 0 -2.7743 0.9959 1.1935 H 0 0 0 0 0 0 -1.8691 -0.3964 1.7238 H 0 0 0 0 0 0 0.6554 -1.2360 -3.8277 H 0 0 0 0 0 0 -0.1784 1.4968 1.1724 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 12 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 M CHG 1 27 -1 M END > ZINC04184942 > 7_R_12_6_9_8 > -37.0917 > 0.000145416 > 1 > 7_R_12_6_9_8 > 7_R_12_6_9_8 > ZINC04184942-590 $$$$ ZINC04185431 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.0216 5.1749 2.6327 C 0 0 0 0 0 0 -0.8061 5.9653 1.8050 C 0 0 0 0 0 0 -1.6431 5.3186 0.8727 C 0 0 0 0 0 0 -1.6564 3.9150 0.7622 C 0 0 0 0 0 0 -0.8212 3.1308 1.5882 C 0 0 0 0 0 0 0.0153 3.7699 2.5304 C 0 0 0 0 0 0 1.0307 2.8544 3.5863 Cl 0 0 0 0 0 0 -0.8492 1.7648 1.4980 O 0 0 0 0 0 0 0.0939 1.2393 0.5649 C 0 0 0 0 0 0 -0.0509 -0.2762 0.3761 C 0 0 0 0 0 0 -0.8899 -0.8921 1.0711 O 0 0 0 0 0 0 -2.7159 3.1844 -0.3898 Cl 0 0 0 0 0 0 -0.8483 7.4377 1.8825 C 0 0 0 0 0 0 0.1558 8.3270 2.0493 C 0 0 0 0 0 0 1.5883 8.1049 2.0869 C 0 0 0 0 0 0 2.2486 7.0773 1.9794 O 0 0 0 0 0 0 2.0942 9.3268 2.2505 N 0 0 0 0 0 0 1.1678 10.2826 2.3050 C 0 0 0 0 0 0 1.3642 11.4834 2.4450 O 0 0 0 0 0 0 -0.0145 9.6891 2.1756 N 0 0 0 0 0 0 0.6636 5.6308 3.3710 H 0 0 0 0 0 0 -2.2897 5.8950 0.2279 H 0 0 0 0 0 0 1.1096 1.4453 0.9036 H 0 0 0 0 0 0 -0.0291 1.7134 -0.4096 H 0 0 0 0 0 0 -1.8506 7.8395 1.8660 H 0 0 0 0 0 0 3.0810 9.5075 2.3129 H 0 0 0 0 0 0 -0.9079 10.1533 2.1766 H 0 0 0 0 0 0 0.6976 -0.7999 -0.4792 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC04185431 > 15.7248 > 0.00012319 > 1 > ZINC04185431-591 $$$$ ZINC04189663 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 0.1139 -2.8081 -0.0855 C 0 0 0 0 0 0 1.2146 -1.9351 -0.0331 C 0 0 0 0 0 0 1.0435 -0.5403 0.0856 C 0 0 0 0 0 0 -0.2733 0.0044 0.1499 C 0 0 0 0 0 0 -1.3668 -0.8982 0.1003 C 0 0 0 0 0 0 -1.1981 -2.2991 -0.0172 C 0 0 0 0 0 0 -2.3546 -3.1851 -0.0659 C 0 0 0 0 0 0 -2.4726 -4.5451 -0.1533 C 0 0 0 0 0 0 -3.8662 -4.8325 -0.1614 C 0 0 0 0 0 0 -4.5075 -3.6274 -0.0789 C 0 0 0 0 0 0 -3.5928 -2.6186 -0.0207 O 0 0 0 0 0 0 -5.9016 -3.2188 -0.0422 C 0 0 0 0 0 0 -6.3071 -2.0187 0.0354 N 0 0 0 0 0 0 -7.6658 -1.6960 0.0657 N 0 0 0 0 0 0 -8.7807 -2.4531 0.0097 C 0 0 0 0 0 0 -9.9234 -1.7666 0.0673 N 0 0 0 0 0 0 -9.5357 -0.4413 0.1698 N 0 0 0 0 0 0 -8.1982 -0.4672 0.1633 C 0 0 0 0 0 0 -0.5776 1.4867 0.2691 C 0 0 0 0 0 0 0.3222 2.3436 0.1357 O 0 0 0 0 0 0 2.5068 0.3875 0.1621 Cl 0 0 0 0 0 0 0.2935 -3.8683 -0.1758 H 0 0 0 0 0 0 2.2160 -2.3344 -0.0805 H 0 0 0 0 0 0 -2.3632 -0.4803 0.1525 H 0 0 0 0 0 0 -1.6497 -5.2409 -0.2039 H 0 0 0 0 0 0 -4.3404 -5.8005 -0.2202 H 0 0 0 0 0 0 -6.6132 -4.0465 -0.0873 H 0 0 0 0 0 0 -8.7771 -3.5291 -0.0755 H 0 0 0 0 0 0 -7.5962 0.4283 0.2313 H 0 0 0 0 0 0 -1.7636 1.8316 0.4865 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04189663 > 48.8175 > 0.00012728 > 1 > ZINC04189663-592 $$$$ ZINC04193739 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 9.4552 6.1499 -0.4036 C 0 0 0 0 0 0 8.1086 5.7491 -0.4020 C 0 0 0 0 0 0 7.5098 5.3367 -1.6112 C 0 0 0 0 0 0 8.3170 5.3492 -2.7679 C 0 0 0 0 0 0 9.6090 5.7325 -2.7781 N 0 0 0 0 0 0 10.1620 6.1222 -1.6159 C 0 0 0 0 0 0 6.1121 4.8715 -1.7249 C 0 0 0 0 0 0 5.3312 4.2814 -0.7917 C 0 0 0 0 0 0 3.9431 3.9087 -1.0357 C 0 0 0 0 0 0 3.3555 4.1414 -2.0929 O 0 0 0 0 0 0 3.3808 3.2922 0.0325 N 0 0 0 0 0 0 4.1591 3.1405 1.1402 C 0 0 0 0 0 0 3.7956 2.4801 2.6305 S 0 0 0 0 0 0 5.7411 3.7774 0.8327 S 0 0 0 0 0 0 1.9695 2.8388 -0.0107 C 0 0 0 0 0 0 1.8094 1.3657 -0.4427 C 0 0 0 0 0 0 0.0622 0.8952 -0.4765 S 0 0 0 0 0 0 -0.5046 1.8232 -1.4624 O 0 0 0 0 0 0 -0.3613 1.1311 0.9089 O 0 0 0 0 0 0 9.9371 6.4757 0.5059 H 0 0 0 0 0 0 7.5506 5.7868 0.5199 H 0 0 0 0 0 0 7.9139 5.0364 -3.7202 H 0 0 0 0 0 0 11.1982 6.4244 -1.6537 H 0 0 0 0 0 0 5.6525 5.0792 -2.6835 H 0 0 0 0 0 0 1.3891 3.4621 -0.6941 H 0 0 0 0 0 0 1.4758 2.9888 0.9505 H 0 0 0 0 0 0 2.2686 0.6639 0.2470 H 0 0 0 0 0 0 2.1660 1.1800 -1.4516 H 0 0 0 0 0 0 0.1242 -0.5113 -0.8912 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC04193739 > -47.2716 > 7.50764e-05 > 1 > ZINC04193739-593 $$$$ ZINC04195305 3D Structure written by MMmdl. 33 36 0 0 1 0 999 V2000 0.5581 3.8129 1.2387 C 0 0 0 0 0 0 1.0536 3.0030 0.0127 C 0 0 2 0 0 0 2.5752 3.3100 -0.2782 C 0 0 2 0 0 0 2.6047 4.3865 -0.4397 H 0 0 0 0 0 0 3.1871 2.6875 -1.5656 C 0 0 1 0 0 0 4.1116 3.2302 -1.7654 H 0 0 0 0 0 0 3.6377 1.2522 -1.3223 C 0 0 0 0 0 0 3.5698 0.2381 -2.3054 C 0 0 0 0 0 0 3.9981 -1.0692 -2.0063 C 0 0 0 0 0 0 4.4905 -1.3730 -0.7238 C 0 0 0 0 0 0 4.5505 -0.3679 0.2597 C 0 0 0 0 0 0 4.1267 0.9438 -0.0318 C 0 0 0 0 0 0 4.1947 1.8877 0.9685 O 0 0 0 0 0 0 3.5398 3.0810 0.9092 C 0 0 0 0 0 0 3.7403 3.9862 1.7220 O 0 0 0 0 0 0 2.3211 2.9301 -2.7905 C 0 0 0 0 0 0 1.0445 3.3150 -2.7901 C 0 0 0 0 0 0 0.5099 3.5929 -4.0328 N 0 0 0 0 0 0 -0.4543 3.8422 -4.1788 H 0 0 0 0 0 0 1.3901 3.4723 -5.0878 C 0 0 0 0 0 0 1.1726 3.6719 -6.2808 O 0 0 0 0 0 0 2.9920 2.9769 -4.4180 S 0 0 0 0 0 0 0.0297 3.6022 -1.3861 S 0 0 0 0 0 0 0.8556 1.5020 0.3369 C 0 0 0 0 0 0 1.1440 1.1062 1.4879 O 0 0 0 0 0 0 1.0717 3.5374 2.1606 H 0 0 0 0 0 0 0.6994 4.8827 1.0929 H 0 0 0 0 0 0 -0.5038 3.6351 1.4112 H 0 0 0 0 0 0 3.1644 0.4359 -3.2840 H 0 0 0 0 0 0 3.9235 -1.8435 -2.7551 H 0 0 0 0 0 0 4.7974 -2.3796 -0.4844 H 0 0 0 0 0 0 4.8996 -0.6033 1.2535 H 0 0 0 0 0 0 0.4222 0.7698 -0.5791 O 0 5 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 23 1 0 0 0 2 3 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 16 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 24 25 2 0 0 0 24 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04195305 > 2_R_23_24_3_1 > 3_R_2_14_5_4 > 5_S_16_7_3_6 > 0.157562 > 8.04814e-05 > 1 > 2_R_23_24_3_1 > 3_R_2_14_5_4 > 5_S_16_7_3_6 > 2_R_23_24_3_1 > 3_R_2_14_5_4 > 5_S_16_7_3_6 > ZINC04195305-594 $$$$ ZINC04197926 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.4845 4.9475 0.0808 C 0 0 0 0 0 0 -1.8148 4.5834 1.2652 C 0 0 0 0 0 0 -0.4285 4.3347 1.2433 C 0 0 0 0 0 0 0.2920 4.4361 0.0344 C 0 0 0 0 0 0 -0.3788 4.8222 -1.1456 C 0 0 0 0 0 0 -1.7651 5.0704 -1.1239 C 0 0 0 0 0 0 1.6627 4.1989 0.0156 N 0 0 0 0 0 0 2.1652 3.0509 -0.2436 C 0 0 0 0 0 0 1.5049 1.7517 -0.5516 C 0 0 0 0 0 0 2.1867 0.6272 -0.8047 C 0 0 0 0 0 0 1.4191 -0.5080 -1.0983 N 0 0 0 0 0 0 0.0755 -0.2906 -1.0426 C 0 0 0 0 0 0 -1.1924 -1.3664 -1.2102 S 0 0 0 0 0 0 -0.2127 1.3964 -0.6622 S 0 0 0 0 0 0 2.0195 -1.8301 -1.3459 C 0 0 0 0 0 0 2.7552 -1.8518 -2.6745 C 0 0 0 0 0 0 3.9136 -1.3823 -2.6492 O 0 0 0 0 0 0 3.5232 0.4750 -0.8569 O 0 0 0 0 0 0 -3.5483 5.1346 0.0962 H 0 0 0 0 0 0 -2.3626 4.4929 2.1913 H 0 0 0 0 0 0 0.0830 4.0568 2.1532 H 0 0 0 0 0 0 0.1702 4.9168 -2.0714 H 0 0 0 0 0 0 -2.2742 5.3524 -2.0336 H 0 0 0 0 0 0 3.2551 2.9654 -0.2461 H 0 0 0 0 0 0 2.7265 -2.0627 -0.5503 H 0 0 0 0 0 0 1.2933 -2.6412 -1.3500 H 0 0 0 0 0 0 3.7227 -0.2428 -1.4824 H 0 0 0 0 0 0 2.1365 -2.2563 -3.6770 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 18 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC04197926 > -12.5736 > 7.59984e-05 > 1 > ZINC04197926-595 $$$$ ZINC04202775 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.2912 2.0470 0.0211 C 0 0 0 0 0 0 0.1203 1.5513 0.0063 C 0 0 0 0 0 0 1.2967 2.2862 0.0014 C 0 0 0 0 0 0 2.4409 1.4643 -0.0134 N 0 0 0 0 0 0 2.1439 0.1693 -0.0194 C 0 0 0 0 0 0 0.4260 -0.1650 -0.0074 S 0 0 0 0 0 0 3.0906 -0.8803 -0.0338 N 0 0 0 0 0 0 4.4703 -0.8081 -0.0460 C 0 0 0 0 0 0 5.1968 0.1823 -0.0479 O 0 0 0 0 0 0 4.9333 -2.0641 -0.0565 O 0 0 0 0 0 0 6.3340 -2.2744 -0.0702 C 0 0 0 0 0 0 6.6704 -3.7511 -0.0806 C 0 0 0 0 0 0 6.8365 -4.4471 1.1344 C 0 0 0 0 0 0 7.1465 -5.8214 1.1249 C 0 0 0 0 0 0 7.2891 -6.5029 -0.0999 C 0 0 0 0 0 0 7.1197 -5.8104 -1.3149 C 0 0 0 0 0 0 6.8096 -4.4360 -1.3051 C 0 0 0 0 0 0 1.3855 3.7936 0.0106 C 0 0 0 0 0 0 0.3354 4.4786 0.0235 O 0 0 0 0 0 0 -2.0077 1.2269 0.0217 H 0 0 0 0 0 0 -1.4710 2.6588 0.9056 H 0 0 0 0 0 0 -1.4855 2.6703 -0.8522 H 0 0 0 0 0 0 2.7250 -1.8151 -0.0354 H 0 0 0 0 0 0 6.7706 -1.7984 -0.9497 H 0 0 0 0 0 0 6.7866 -1.8070 0.8059 H 0 0 0 0 0 0 6.7222 -3.9256 2.0740 H 0 0 0 0 0 0 7.2724 -6.3520 2.0575 H 0 0 0 0 0 0 7.5253 -7.5571 -0.1073 H 0 0 0 0 0 0 7.2249 -6.3324 -2.2549 H 0 0 0 0 0 0 6.6747 -3.9060 -2.2373 H 0 0 0 0 0 0 2.5048 4.3538 0.0053 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04202775 > 13.5192 > 0.000168582 > 1 > ZINC04202775-596 $$$$ ZINC04202837 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -5.5922 3.8844 -0.1587 C 0 0 0 0 0 0 -4.4931 3.8370 -1.0380 C 0 0 0 0 0 0 -3.4835 2.8722 -0.8524 C 0 0 0 0 0 0 -3.5655 1.9551 0.2172 C 0 0 0 0 0 0 -4.6720 2.0012 1.0908 C 0 0 0 0 0 0 -5.6822 2.9657 0.9051 C 0 0 0 0 0 0 -2.4905 0.9016 0.4112 C 0 0 0 0 0 0 -1.1883 1.4119 0.1786 O 0 0 0 0 0 0 -0.1396 0.5914 0.2959 C 0 0 0 0 0 0 -0.2264 -0.5973 0.6042 O 0 0 0 0 0 0 0.9982 1.3158 0.0122 N 0 0 0 0 0 0 2.3254 0.8522 -0.0031 C 0 0 0 0 0 0 3.2827 1.7157 -0.3244 N 0 0 0 0 0 0 4.5550 1.1196 -0.3024 C 0 0 0 0 0 0 4.5144 -0.2093 0.0453 C 0 0 0 0 0 0 2.8979 -0.7752 0.3581 S 0 0 0 0 0 0 5.8362 1.8266 -0.6189 C 0 0 0 0 0 0 6.9044 1.1732 -0.5601 O 0 0 0 0 0 0 -6.3652 4.6258 -0.3006 H 0 0 0 0 0 0 -4.4212 4.5407 -1.8547 H 0 0 0 0 0 0 -2.6414 2.8390 -1.5294 H 0 0 0 0 0 0 -4.7460 1.2981 1.9079 H 0 0 0 0 0 0 -6.5254 3.0010 1.5795 H 0 0 0 0 0 0 -2.6874 0.0730 -0.2707 H 0 0 0 0 0 0 -2.5482 0.5070 1.4268 H 0 0 0 0 0 0 0.8631 2.2855 -0.2174 H 0 0 0 0 0 0 5.3813 -0.8467 0.1201 H 0 0 0 0 0 0 5.8240 3.0378 -0.9327 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC04202837 > -14.6388 > 0.000121696 > 1 > ZINC04202837-597 $$$$ ZINC04205207 3D Structure written by MMmdl. 24 25 0 0 1 0 999 V2000 -5.6993 -2.2837 -0.3601 C 0 0 0 0 0 0 -5.0019 -1.0646 -0.1062 C 0 0 0 0 0 0 -3.6490 -1.2334 0.0411 C 0 0 0 0 0 0 -3.2085 -2.9230 -0.1102 S 0 0 0 0 0 0 -4.8689 -3.3740 -0.3950 C 0 0 0 0 0 0 -2.5961 -0.2317 0.3264 C 0 0 0 0 0 0 -2.9266 0.8894 0.7100 O 0 0 0 0 0 0 -1.3333 -0.6117 0.0840 N 0 0 0 0 0 0 -0.1428 0.1117 0.2860 C 0 0 0 0 0 0 1.0019 -0.4673 -0.0741 N 0 0 0 0 0 0 2.1205 0.3363 0.2068 C 0 0 0 0 0 0 1.7667 1.5505 0.7521 C 0 0 0 0 0 0 0.0469 1.7196 0.9775 S 0 0 0 0 0 0 3.5002 -0.1680 -0.1606 C 0 0 0 0 0 0 4.5774 0.2982 0.8301 C 0 0 0 0 0 0 4.8775 1.5145 0.8318 O 0 0 0 0 0 0 -6.7701 -2.3140 -0.5020 H 0 0 0 0 0 0 -5.4991 -0.1075 -0.0378 H 0 0 0 0 0 0 -5.1243 -4.4105 -0.5629 H 0 0 0 0 0 0 -1.1950 -1.5422 -0.2700 H 0 0 0 0 0 0 2.4512 2.3366 1.0451 H 0 0 0 0 0 0 3.5164 -1.2568 -0.1999 H 0 0 0 0 0 0 3.7817 0.1853 -1.1511 H 0 0 0 0 0 0 5.1254 -0.5775 1.5360 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 M CHG 1 24 -1 M END > ZINC04205207 > 10.2244 > 0.000113962 > 1 > ZINC04205207-598 $$$$ ZINC04205209 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.0118 1.5032 0.4377 C 0 0 0 0 0 0 1.1928 2.1300 -0.0032 C 0 0 0 0 0 0 2.3341 1.3582 -0.2986 C 0 0 0 0 0 0 2.3054 -0.0489 -0.1457 C 0 0 0 0 0 0 1.1100 -0.6692 0.2801 C 0 0 0 0 0 0 -0.0309 0.1028 0.5758 C 0 0 0 0 0 0 3.5084 -0.8906 -0.4687 C 0 0 0 0 0 0 3.3668 -2.0298 -0.9115 O 0 0 0 0 0 0 4.6795 -0.3251 -0.1509 N 0 0 0 0 0 0 5.9782 -0.8165 -0.3749 C 0 0 0 0 0 0 7.0016 -0.0808 0.0564 N 0 0 0 0 0 0 8.2444 -0.6537 -0.2641 C 0 0 0 0 0 0 8.1109 -1.8621 -0.9109 C 0 0 0 0 0 0 6.4487 -2.3056 -1.1876 S 0 0 0 0 0 0 9.5141 0.0477 0.1686 C 0 0 0 0 0 0 10.6425 -0.1064 -0.8615 C 0 0 0 0 0 0 11.1615 -1.2396 -0.9874 O 0 0 0 0 0 0 -0.8634 2.0954 0.6619 H 0 0 0 0 0 0 1.2228 3.2037 -0.1213 H 0 0 0 0 0 0 3.2248 1.8564 -0.6550 H 0 0 0 0 0 0 1.0719 -1.7453 0.3807 H 0 0 0 0 0 0 -0.9384 -0.3820 0.9050 H 0 0 0 0 0 0 4.6438 0.5788 0.2854 H 0 0 0 0 0 0 8.9244 -2.4901 -1.2526 H 0 0 0 0 0 0 9.3355 1.1107 0.3282 H 0 0 0 0 0 0 9.8677 -0.3565 1.1157 H 0 0 0 0 0 0 11.0052 0.9227 -1.4736 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC04205209 > 5.70705 > 0.000103711 > 1 > ZINC04205209-599 $$$$ ZINC04213102 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.5829 0.6312 0.9807 C 0 0 0 0 0 0 0.2243 0.9973 0.9238 C 0 0 0 0 0 0 -0.2123 2.0014 0.0333 C 0 0 0 0 0 0 0.7330 2.6266 -0.8174 C 0 0 0 0 0 0 2.0915 2.2594 -0.7603 C 0 0 0 0 0 0 2.5170 1.2643 0.1391 C 0 0 0 0 0 0 2.9937 2.8586 -1.5734 F 0 0 0 0 0 0 -1.6022 2.2959 0.0311 N 0 0 0 0 0 0 -2.2642 3.3585 -0.4596 C 0 0 0 0 0 0 -1.7170 4.3075 -1.0209 O 0 0 0 0 0 0 -3.7849 3.3690 -0.2817 C 0 0 0 0 0 0 -4.3808 2.4244 1.1554 S 0 0 0 0 0 0 -4.3838 0.7512 0.5831 C 0 0 0 0 0 0 -5.3814 0.1409 -0.2211 C 0 0 0 0 0 0 -5.2085 -1.2278 -0.5106 C 0 0 0 0 0 0 -4.0746 -1.9116 -0.0307 C 0 0 0 0 0 0 -3.1440 -1.1954 0.7324 C 0 0 0 0 0 0 -3.2786 0.1082 1.0345 N 0 0 0 0 0 0 -6.5943 0.8367 -0.7811 C 0 0 0 0 0 0 -6.6078 2.0777 -0.9104 O 0 0 0 0 0 0 1.9061 -0.1348 1.6697 H 0 0 0 0 0 0 -0.4862 0.5059 1.5745 H 0 0 0 0 0 0 0.4396 3.3842 -1.5275 H 0 0 0 0 0 0 3.5602 0.9887 0.1763 H 0 0 0 0 0 0 -2.2006 1.6305 0.5186 H 0 0 0 0 0 0 -4.1220 4.3992 -0.1744 H 0 0 0 0 0 0 -4.2487 2.9829 -1.1891 H 0 0 0 0 0 0 -5.9364 -1.7550 -1.1107 H 0 0 0 0 0 0 -3.9298 -2.9578 -0.2510 H 0 0 0 0 0 0 -2.2586 -1.6836 1.1118 H 0 0 0 0 0 0 -7.5487 0.1233 -1.1620 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04213102 > -41.2218 > 0.000154461 > 1 > ZINC04213102-600 $$$$ ZINC04213130 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -0.0719 3.9367 2.1193 C 0 0 0 0 0 0 -1.0453 2.8032 2.1465 C 0 0 0 0 0 0 -0.8361 1.5111 1.7321 C 0 0 0 0 0 0 -2.2565 0.5216 1.9474 S 0 0 0 0 0 0 -3.0956 1.9306 2.6041 C 0 0 0 0 0 0 -2.3302 3.0241 2.6413 N 0 0 0 0 0 0 -4.4267 1.9896 3.0683 N 0 0 0 0 0 0 -5.3270 0.9978 3.1238 C 0 0 0 0 0 0 -5.1329 -0.1510 2.7174 O 0 0 0 0 0 0 -6.6838 1.3483 3.7236 C 0 0 0 0 0 0 -6.5752 1.7828 5.4819 S 0 0 0 0 0 0 -7.7725 3.0683 5.6914 C 0 0 0 0 0 0 -7.7471 4.3550 5.0799 C 0 0 0 0 0 0 -8.8256 5.2129 5.3846 C 0 0 0 0 0 0 -9.8505 4.7862 6.2504 C 0 0 0 0 0 0 -9.7629 3.4978 6.7919 C 0 0 0 0 0 0 -8.7567 2.6516 6.5229 N 0 0 0 0 0 0 -6.6758 4.8718 4.1502 C 0 0 0 0 0 0 -5.6536 4.1974 3.9062 O 0 0 0 0 0 0 0.8480 3.6660 1.6024 H 0 0 0 0 0 0 0.1903 4.2476 3.1306 H 0 0 0 0 0 0 -0.4975 4.8023 1.6109 H 0 0 0 0 0 0 0.0581 1.0785 1.3148 H 0 0 0 0 0 0 -4.7634 2.9076 3.4122 H 0 0 0 0 0 0 -7.1132 2.1756 3.1594 H 0 0 0 0 0 0 -7.3693 0.5092 3.6132 H 0 0 0 0 0 0 -8.8740 6.2052 4.9596 H 0 0 0 0 0 0 -10.6768 5.4370 6.4897 H 0 0 0 0 0 0 -10.5283 3.1332 7.4608 H 0 0 0 0 0 0 -6.8535 5.9866 3.6137 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04213130 > -71.6469 > 0.000153585 > 1 > ZINC04213130-601 $$$$ ZINC04213133 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 6.8896 10.1006 0.3633 C 0 0 0 0 0 0 6.3881 8.7016 0.4350 C 0 0 0 0 0 0 6.3873 7.6653 -0.4526 C 0 0 0 0 0 0 5.7481 6.6127 0.2670 C 0 0 0 0 0 0 5.3951 6.9932 1.4832 N 0 0 0 0 0 0 5.8022 8.3269 1.6002 O 0 0 0 0 0 0 5.4971 5.3124 -0.2223 N 0 0 0 0 0 0 5.9263 4.7398 -1.3580 C 0 0 0 0 0 0 6.6021 5.3064 -2.2223 O 0 0 0 0 0 0 5.5280 3.2844 -1.5758 C 0 0 0 0 0 0 6.2571 2.1731 -0.3399 S 0 0 0 0 0 0 4.9991 0.9705 -0.0177 C 0 0 0 0 0 0 3.6967 1.2290 0.4976 C 0 0 0 0 0 0 2.8464 0.1121 0.6404 C 0 0 0 0 0 0 3.2991 -1.1738 0.2887 C 0 0 0 0 0 0 4.6045 -1.3026 -0.2018 C 0 0 0 0 0 0 5.4393 -0.2635 -0.3599 N 0 0 0 0 0 0 3.1594 2.5799 0.8999 C 0 0 0 0 0 0 3.9135 3.5720 0.9836 O 0 0 0 0 0 0 7.6327 10.2804 1.1397 H 0 0 0 0 0 0 7.3504 10.2998 -0.6038 H 0 0 0 0 0 0 6.0720 10.8070 0.5046 H 0 0 0 0 0 0 6.7789 7.6522 -1.4573 H 0 0 0 0 0 0 4.9107 4.7014 0.3775 H 0 0 0 0 0 0 5.8418 2.9562 -2.5658 H 0 0 0 0 0 0 4.4413 3.2108 -1.5570 H 0 0 0 0 0 0 1.8441 0.2330 1.0258 H 0 0 0 0 0 0 2.6570 -2.0336 0.3986 H 0 0 0 0 0 0 4.9896 -2.2719 -0.4817 H 0 0 0 0 0 0 1.9346 2.6798 1.1258 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04213133 > -73.0994 > 0.000140159 > 1 > ZINC04213133-602 $$$$ ZINC04217352 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -9.0353 6.5789 -0.1664 C 0 0 0 0 0 0 -9.0603 7.9629 -0.4223 C 0 0 0 0 0 0 -7.8571 8.6922 -0.4346 C 0 0 0 0 0 0 -6.6413 8.0284 -0.1903 C 0 0 0 0 0 0 -6.5806 6.6255 0.0726 C 0 0 0 0 0 0 -7.8110 5.9222 0.0771 C 0 0 0 0 0 0 -5.1945 6.2875 0.2777 C 0 0 0 0 0 0 -4.4704 7.4421 0.1417 C 0 0 0 0 0 0 -5.3388 8.4849 -0.1418 N 0 0 0 0 0 0 -5.0285 9.4294 -0.3091 H 0 0 0 0 0 0 -4.7381 4.9348 0.5859 C 0 0 0 0 0 0 -5.3339 3.7553 0.3726 N 0 0 0 0 0 0 -4.4218 2.8052 0.7828 N 0 0 0 0 0 0 -3.3557 3.4935 1.2097 C 0 0 0 0 0 0 -3.5374 4.8350 1.2032 O 0 0 0 0 0 0 -1.8695 2.8680 1.9020 S 0 0 0 0 0 0 -1.1355 2.3132 0.3301 C 0 0 0 0 0 0 -1.0060 3.3151 -0.8182 C 0 0 0 0 0 0 -1.2654 4.5168 -0.5899 O 0 0 0 0 0 0 -9.9561 6.0129 -0.1605 H 0 0 0 0 0 0 -10.0005 8.4612 -0.6115 H 0 0 0 0 0 0 -7.8677 9.7524 -0.6327 H 0 0 0 0 0 0 -7.8019 4.8578 0.2648 H 0 0 0 0 0 0 -3.3963 7.5664 0.2126 H 0 0 0 0 0 0 -1.7288 1.4775 -0.0393 H 0 0 0 0 0 0 -0.1410 1.9221 0.5366 H 0 0 0 0 0 0 -0.6379 2.8534 -1.9179 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC04217352 > -18.0784 > 0.000111595 > 1 > ZINC04217352-603 $$$$ ZINC04218637 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.6311 5.4641 -1.4073 C 0 0 0 0 0 0 1.1786 4.2746 -0.7101 N 0 0 0 0 0 0 1.9240 3.2855 -0.1949 C 0 0 0 0 0 0 1.2354 2.3075 0.3922 N 0 0 0 0 0 0 -0.0843 2.6933 0.2715 N 0 0 0 0 0 0 -0.0616 3.8615 -0.3782 C 0 0 0 0 0 0 -1.5206 4.7714 -0.7597 S 0 0 0 0 0 0 -1.7627 5.4837 0.8963 C 0 0 0 0 0 0 -0.6751 6.4956 1.2446 C 0 0 0 0 0 0 -0.0235 6.3497 2.2741 O 0 0 0 0 0 0 -0.5140 7.4844 0.3490 N 0 0 0 0 0 0 0.4977 8.4761 0.2477 C 0 0 0 0 0 0 1.4565 8.7463 1.2537 C 0 0 0 0 0 0 2.4494 9.7238 1.0393 C 0 0 0 0 0 0 2.5016 10.4470 -0.1718 C 0 0 0 0 0 0 1.5336 10.1864 -1.1636 C 0 0 0 0 0 0 0.5393 9.2119 -0.9555 C 0 0 0 0 0 0 3.5734 11.4774 -0.4064 C 0 0 0 0 0 0 3.5848 12.0885 -1.4986 O 0 0 0 0 0 0 0.8156 5.9185 -1.9692 H 0 0 0 0 0 0 2.0132 6.1871 -0.6855 H 0 0 0 0 0 0 2.4308 5.2050 -2.1011 H 0 0 0 0 0 0 3.0028 3.2760 -0.2548 H 0 0 0 0 0 0 -2.7351 5.9730 0.9435 H 0 0 0 0 0 0 -1.7707 4.6827 1.6372 H 0 0 0 0 0 0 -1.1470 7.4427 -0.4335 H 0 0 0 0 0 0 1.4629 8.2206 2.1955 H 0 0 0 0 0 0 3.1881 9.9282 1.8014 H 0 0 0 0 0 0 1.5714 10.7440 -2.0888 H 0 0 0 0 0 0 -0.1788 9.0342 -1.7412 H 0 0 0 0 0 0 4.4181 11.6812 0.4935 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04218637 > -17.5204 > 0.000126316 > 1 > ZINC04218637-604 $$$$ ZINC04218653 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.1645 7.2987 1.9363 C 0 0 0 0 0 0 1.3541 7.0949 3.3160 C 0 0 0 0 0 0 1.4589 5.7858 3.8239 C 0 0 0 0 0 0 1.3745 4.6781 2.9582 C 0 0 0 0 0 0 1.1830 4.8786 1.5696 C 0 0 0 0 0 0 1.0789 6.1944 1.0666 C 0 0 0 0 0 0 1.0923 3.6955 0.6064 C 0 0 0 0 0 0 2.3314 3.0023 0.1543 N 0 0 0 0 0 0 3.5997 3.4572 0.3891 C 0 0 0 0 0 0 3.8705 4.5374 0.9191 O 0 0 0 0 0 0 4.7267 2.5621 -0.0495 C 0 0 0 0 0 0 6.0753 2.9005 0.1967 C 0 0 0 0 0 0 7.1073 2.0430 -0.2343 C 0 0 0 0 0 0 6.8056 0.8426 -0.9138 C 0 0 0 0 0 0 5.4546 0.5107 -1.1539 C 0 0 0 0 0 0 4.4149 1.3616 -0.7266 C 0 0 0 0 0 0 3.0904 1.0031 -0.9909 N 0 0 0 0 0 0 2.1535 1.7912 -0.5715 C 0 0 0 0 0 0 0.4615 1.2713 -1.0069 S 0 0 0 0 0 0 7.9079 -0.0702 -1.3787 C 0 0 0 0 0 0 7.6027 -1.1244 -1.9808 O 0 0 0 0 0 0 1.5039 3.0874 3.6222 Cl 0 0 0 0 0 0 1.0960 8.3023 1.5420 H 0 0 0 0 0 0 1.4290 7.9405 3.9835 H 0 0 0 0 0 0 1.6125 5.6266 4.8807 H 0 0 0 0 0 0 0.9502 6.3624 0.0075 H 0 0 0 0 0 0 0.5589 4.0405 -0.2804 H 0 0 0 0 0 0 0.4309 2.9801 1.0963 H 0 0 0 0 0 0 6.3244 3.8156 0.7136 H 0 0 0 0 0 0 8.1426 2.2945 -0.0513 H 0 0 0 0 0 0 5.2331 -0.4100 -1.6754 H 0 0 0 0 0 0 0.8290 0.1547 -1.6431 H 0 0 0 0 0 0 9.0945 0.2560 -1.1498 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04218653 > 2.19132 > 9.08053e-05 > 1 > ZINC04218653-605 $$$$ ZINC04222989 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -6.2640 -5.4742 2.6765 C 0 0 0 0 0 0 -7.4756 -5.0908 2.0706 C 0 0 0 0 0 0 -7.6737 -3.7489 1.6917 C 0 0 0 0 0 0 -6.6681 -2.7892 1.9171 C 0 0 0 0 0 0 -5.4534 -3.1651 2.5305 C 0 0 0 0 0 0 -5.2554 -4.5170 2.9016 C 0 0 0 0 0 0 -4.4454 -2.1833 2.7063 N 0 0 0 0 0 0 -3.6028 -2.0672 3.7456 C 0 0 0 0 0 0 -3.6296 -2.8053 4.7342 O 0 0 0 0 0 0 -2.5629 -0.9530 3.6842 C 0 0 0 0 0 0 -1.2564 -1.2914 2.4653 S 0 0 0 0 0 0 -0.7516 0.3739 2.1992 C 0 0 0 0 0 0 0.2186 0.9655 2.8874 N 0 0 0 0 0 0 0.3544 2.2007 2.2837 N 0 0 0 0 0 0 -0.4730 2.3329 1.2885 N 0 0 0 0 0 0 -1.2041 1.1869 1.2315 N 0 0 0 0 0 0 -2.2202 0.9999 0.2118 C 0 0 0 0 0 0 -3.5600 0.6454 0.8350 C 0 0 0 0 0 0 -4.0680 1.4707 1.6186 O 0 0 0 0 0 0 -6.8967 -1.5043 1.5611 F 0 0 0 0 0 0 -6.1016 -6.5018 2.9666 H 0 0 0 0 0 0 -8.2505 -5.8220 1.8950 H 0 0 0 0 0 0 -8.5979 -3.4423 1.2267 H 0 0 0 0 0 0 -4.3249 -4.8255 3.3553 H 0 0 0 0 0 0 -4.3810 -1.4646 1.9630 H 0 0 0 0 0 0 -2.1006 -0.8289 4.6631 H 0 0 0 0 0 0 -3.0685 -0.0133 3.4692 H 0 0 0 0 0 0 -1.8998 0.2059 -0.4616 H 0 0 0 0 0 0 -2.3319 1.9136 -0.3707 H 0 0 0 0 0 0 -4.0007 -0.5051 0.6314 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04222989 > -44.1134 > 0.000112021 > 1 > ZINC04222989-606 $$$$ ZINC04226873 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -5.0086 -0.1027 0.0250 C 0 0 0 0 0 0 -3.8856 -0.6680 0.6593 C 0 0 0 0 0 0 -2.6519 0.0123 0.6501 C 0 0 0 0 0 0 -2.5328 1.2608 -0.0016 C 0 0 0 0 0 0 -3.6650 1.8257 -0.6281 C 0 0 0 0 0 0 -4.8987 1.1463 -0.6158 C 0 0 0 0 0 0 -1.2516 1.9970 -0.0360 C 0 0 0 0 0 0 -0.0465 1.4126 -0.2775 C 0 0 0 0 0 0 1.1790 2.2130 -0.2379 C 0 0 0 0 0 0 2.3123 1.7866 -0.4543 O 0 0 0 0 0 0 0.9944 3.5119 0.0672 N 0 0 0 0 0 0 1.8082 4.1041 0.1080 H 0 0 0 0 0 0 -0.2462 4.0842 0.3288 C 0 0 0 0 0 0 -1.3203 3.3616 0.2861 N 0 0 0 0 0 0 -0.0415 5.8393 0.6906 S 0 0 0 0 0 0 -1.7724 6.3362 0.9402 C 0 0 0 0 0 0 -2.0605 7.8026 1.2330 C 0 0 0 0 0 0 -1.0880 8.5649 1.4236 O 0 0 0 0 0 0 0.1169 0.0329 -0.6112 C 0 0 0 0 0 0 0.2064 -1.0974 -0.8632 N 0 0 0 0 0 0 -5.9556 -0.6222 0.0364 H 0 0 0 0 0 0 -3.9700 -1.6221 1.1584 H 0 0 0 0 0 0 -1.8068 -0.4294 1.1568 H 0 0 0 0 0 0 -3.5886 2.7884 -1.1143 H 0 0 0 0 0 0 -5.7600 1.5893 -1.0942 H 0 0 0 0 0 0 -2.3398 6.0660 0.0505 H 0 0 0 0 0 0 -2.1850 5.7532 1.7624 H 0 0 0 0 0 0 -3.2637 8.1381 1.2619 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 14 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 19 20 3 0 0 0 M CHG 1 28 -1 M END > ZINC04226873 > -24.4618 > 0.000123115 > 1 > ZINC04226873-607 $$$$ ZINC04226873 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -5.0169 0.2310 0.1233 C 0 0 0 0 0 0 -3.9290 -0.3908 0.7661 C 0 0 0 0 0 0 -2.6498 0.1971 0.7168 C 0 0 0 0 0 0 -2.4536 1.4089 0.0184 C 0 0 0 0 0 0 -3.5476 2.0300 -0.6227 C 0 0 0 0 0 0 -4.8262 1.4420 -0.5696 C 0 0 0 0 0 0 -1.1278 2.0506 -0.0414 C 0 0 0 0 0 0 0.0268 1.3983 -0.3140 C 0 0 0 0 0 0 1.3019 2.1304 -0.2938 C 0 0 0 0 0 0 2.3703 1.5745 -0.5467 O 0 0 0 0 0 0 1.2574 3.4964 0.0264 N 0 0 0 0 0 0 -1.9476 3.8563 0.5503 H 0 0 0 0 0 0 0.1232 4.0702 0.2993 C 0 0 0 0 0 0 -1.0852 3.3916 0.2972 N 0 0 0 0 0 0 -0.0819 5.8304 0.7232 S 0 0 0 0 0 0 -1.8898 6.0163 0.9083 C 0 0 0 0 0 0 -2.4762 7.3869 1.2158 C 0 0 0 0 0 0 -1.6966 8.3270 1.4746 O 0 0 0 0 0 0 0.0959 0.0129 -0.6571 C 0 0 0 0 0 0 0.1200 -1.1190 -0.9128 N 0 0 0 0 0 0 -5.9986 -0.2183 0.1647 H 0 0 0 0 0 0 -4.0753 -1.3176 1.3015 H 0 0 0 0 0 0 -1.8284 -0.2845 1.2273 H 0 0 0 0 0 0 -3.4121 2.9575 -1.1618 H 0 0 0 0 0 0 -5.6605 1.9232 -1.0598 H 0 0 0 0 0 0 -2.3666 5.6916 -0.0158 H 0 0 0 0 0 0 -2.2280 5.3613 1.7099 H 0 0 0 0 0 0 -3.7238 7.4532 1.1920 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 11 1 0 0 0 9 10 2 0 0 0 11 13 2 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 19 20 3 0 0 0 M CHG 1 28 -1 M END > ZINC04226873 > -4.42161 > 0.000103387 > 1 > ZINC04226873-608 $$$$ ZINC04226873 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -5.0376 0.0299 0.2671 C 0 0 0 0 0 0 -3.9096 -0.6259 0.7941 C 0 0 0 0 0 0 -2.6547 0.0152 0.7861 C 0 0 0 0 0 0 -2.5032 1.3129 0.2442 C 0 0 0 0 0 0 -3.6497 1.9607 -0.2696 C 0 0 0 0 0 0 -4.9079 1.3273 -0.2618 C 0 0 0 0 0 0 -1.1935 2.0029 0.2258 C 0 0 0 0 0 0 0.0044 1.4675 -0.3027 C 0 0 0 0 0 0 1.1396 2.2966 -0.2164 C 0 0 0 0 0 0 2.3588 1.8901 -0.6845 O 0 0 0 0 0 0 1.0832 3.5180 0.3228 N 0 0 0 0 0 0 2.3319 1.0614 -1.1331 H 0 0 0 0 0 0 -0.0965 3.9298 0.7621 C 0 0 0 0 0 0 -1.2233 3.2341 0.7580 N 0 0 0 0 0 0 -0.1531 5.5600 1.4346 S 0 0 0 0 0 0 -1.8106 6.0522 0.8631 C 0 0 0 0 0 0 -2.1588 7.5310 0.8222 C 0 0 0 0 0 0 -1.6443 8.2802 1.6801 O 0 0 0 0 0 0 0.0653 0.1514 -0.9231 C 0 0 0 0 0 0 0.1242 -0.8938 -1.4152 N 0 0 0 0 0 0 -6.0027 -0.4557 0.2769 H 0 0 0 0 0 0 -4.0068 -1.6182 1.2101 H 0 0 0 0 0 0 -1.7986 -0.4931 1.2047 H 0 0 0 0 0 0 -3.5575 2.9646 -0.6622 H 0 0 0 0 0 0 -5.7715 1.8444 -0.6549 H 0 0 0 0 0 0 -1.9432 5.6714 -0.1491 H 0 0 0 0 0 0 -2.5535 5.5531 1.4830 H 0 0 0 0 0 0 -2.9629 7.8879 -0.0666 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 14 1 0 0 0 8 19 1 0 0 0 8 9 1 0 0 0 9 11 2 0 0 0 9 10 1 0 0 0 10 12 1 0 0 0 11 13 1 0 0 0 13 15 1 0 0 0 13 14 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 19 20 3 0 0 0 M CHG 1 28 -1 M END > ZINC04226873 > -112.612 > 0.000135468 > 1 > ZINC04226873-609 $$$$ ZINC04228042 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.9570 3.4963 -1.6353 C 0 0 0 0 0 0 1.9535 3.9987 -0.6441 C 0 0 0 0 0 0 1.5635 3.3844 0.5248 C 0 0 0 0 0 0 0.3655 4.3334 1.3726 S 0 0 0 0 0 0 0.4433 5.5343 0.0940 C 0 0 0 0 0 0 1.3093 5.2227 -0.8811 N 0 0 0 0 0 0 -0.3871 6.7786 0.1103 C 0 0 0 0 0 0 -0.1108 7.5069 -1.1149 N 0 0 0 0 0 0 -0.7382 8.6102 -1.5185 C 0 0 0 0 0 0 -1.6023 9.1725 -0.8474 O 0 0 0 0 0 0 -0.2725 9.1795 -2.8292 C 0 0 0 0 0 0 0.2226 8.3415 -3.8572 C 0 0 0 0 0 0 0.6420 8.8915 -5.0848 C 0 0 0 0 0 0 0.5620 10.2806 -5.2998 C 0 0 0 0 0 0 0.0568 11.1199 -4.2885 C 0 0 0 0 0 0 -0.3622 10.5700 -3.0609 C 0 0 0 0 0 0 1.9770 2.1076 1.1501 C 0 0 0 0 0 0 2.8319 1.4090 0.5619 O 0 0 0 0 0 0 2.6550 2.5262 -2.0299 H 0 0 0 0 0 0 3.0828 4.1792 -2.4743 H 0 0 0 0 0 0 3.9292 3.3590 -1.1617 H 0 0 0 0 0 0 -1.4426 6.5109 0.1748 H 0 0 0 0 0 0 -0.1286 7.3792 0.9829 H 0 0 0 0 0 0 0.6178 7.0959 -1.6831 H 0 0 0 0 0 0 0.2797 7.2711 -3.7163 H 0 0 0 0 0 0 1.0223 8.2446 -5.8622 H 0 0 0 0 0 0 0.8832 10.7010 -6.2415 H 0 0 0 0 0 0 -0.0120 12.1852 -4.4529 H 0 0 0 0 0 0 -0.7545 11.2167 -2.2882 H 0 0 0 0 0 0 1.4666 1.7628 2.2390 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04228042 > -23.6165 > 8.2816e-05 > 1 > ZINC04228042-610 $$$$ ZINC04244703 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -4.9566 0.6518 -3.8486 C 0 0 0 0 0 0 -4.1808 -0.0428 -4.7940 C 0 0 0 0 0 0 -3.4338 -1.1190 -4.4920 N 0 0 0 0 0 0 -3.4241 -1.5404 -3.2111 C 0 0 0 0 0 0 -4.1753 -0.9211 -2.1977 C 0 0 0 0 0 0 -4.9491 0.2100 -2.5126 C 0 0 0 0 0 0 -5.6926 0.8651 -1.6018 N 0 0 0 0 0 0 -5.4784 1.0062 0.1041 S 0 0 0 0 0 0 -5.7449 -0.3282 0.6598 O 0 0 0 0 0 0 -6.3074 2.1642 0.4730 O 0 0 0 0 0 0 -3.7514 1.4397 0.2739 C 0 0 0 0 0 0 -2.7907 0.4529 0.5558 C 0 0 0 0 0 0 -1.4251 0.8033 0.6260 C 0 0 0 0 0 0 -1.0432 2.1504 0.4394 C 0 0 0 0 0 0 -2.0127 3.1345 0.1722 C 0 0 0 0 0 0 -3.3706 2.7804 0.0843 C 0 0 0 0 0 0 -1.4633 5.0588 -0.1054 Br 0 0 0 0 0 0 -0.3901 -0.2497 0.8798 C 0 0 0 0 0 0 -0.7660 -1.4385 0.9662 O 0 0 0 0 0 0 -5.5324 1.5091 -4.1611 H 0 0 0 0 0 0 -4.1649 0.2751 -5.8260 H 0 0 0 0 0 0 -2.8174 -2.4067 -2.9922 H 0 0 0 0 0 0 -4.1409 -1.3302 -1.1981 H 0 0 0 0 0 0 -6.3206 1.5618 -1.9598 H 0 0 0 0 0 0 -3.0887 -0.5755 0.7050 H 0 0 0 0 0 0 0.0033 2.4159 0.4966 H 0 0 0 0 0 0 -4.1180 3.5286 -0.1294 H 0 0 0 0 0 0 0.8044 0.1026 0.9813 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC04244703 > -82.4368 > 0.000101861 > 1 > ZINC04244703-611 $$$$ ZINC04245093 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.3432 -3.7942 0.1065 C 0 0 0 0 0 0 -1.3935 -2.3112 -0.2918 C 0 0 0 0 0 0 -2.1251 -1.4954 0.6728 N 0 0 0 0 0 0 -3.4468 -1.4759 0.9481 C 0 0 0 0 0 0 -3.7683 -0.6394 1.9418 N 0 0 0 0 0 0 -2.5979 -0.0002 2.2827 N 0 0 0 0 0 0 -1.6653 -0.5131 1.4743 C 0 0 0 0 0 0 0.0210 -0.0116 1.5256 S 0 0 0 0 0 0 -0.2075 1.5838 0.6719 C 0 0 0 0 0 0 -0.7961 1.5980 -0.7407 C 0 0 0 0 0 0 -1.0079 0.5041 -1.3092 O 0 0 0 0 0 0 -4.4530 -2.2907 0.2762 C 0 0 0 0 0 0 -5.2623 -3.1723 1.0223 C 0 0 0 0 0 0 -6.2325 -3.9639 0.3766 C 0 0 0 0 0 0 -6.4010 -3.8718 -1.0195 C 0 0 0 0 0 0 -5.5984 -2.9877 -1.7678 C 0 0 0 0 0 0 -4.6301 -2.1963 -1.1200 C 0 0 0 0 0 0 -7.3274 -4.6188 -1.6339 N 0 0 0 0 0 0 -0.8724 -3.9203 1.0817 H 0 0 0 0 0 0 -2.3404 -4.2319 0.1516 H 0 0 0 0 0 0 -0.7642 -4.3649 -0.6193 H 0 0 0 0 0 0 -1.8490 -2.1839 -1.2728 H 0 0 0 0 0 0 -0.3801 -1.9251 -0.3972 H 0 0 0 0 0 0 -0.8479 2.2089 1.2934 H 0 0 0 0 0 0 0.7587 2.0826 0.6242 H 0 0 0 0 0 0 -5.1333 -3.2347 2.0930 H 0 0 0 0 0 0 -6.8407 -4.6355 0.9637 H 0 0 0 0 0 0 -5.7151 -2.9007 -2.8379 H 0 0 0 0 0 0 -4.0235 -1.5053 -1.6904 H 0 0 0 0 0 0 -7.5859 -4.3884 -2.5819 H 0 0 0 0 0 0 -8.0513 -5.0551 -1.0834 H 0 0 0 0 0 0 -1.0157 2.7202 -1.2415 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 32 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC04245093 > -12.3687 > 6.87426e-05 > 1 > ZINC04245093-612 $$$$ ZINC04245098 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.0705 7.4506 -5.8384 C 0 0 0 0 0 0 4.4680 7.3715 -5.7141 C 0 0 0 0 0 0 5.0068 6.6402 -4.6417 C 0 0 0 0 0 0 4.2486 6.0066 -3.7266 N 0 0 0 0 0 0 2.9012 6.0868 -3.8499 C 0 0 0 0 0 0 2.2718 6.7944 -4.8879 C 0 0 0 0 0 0 2.0784 5.3705 -2.7956 C 0 0 0 0 0 0 2.9505 4.6545 -1.8704 N 0 0 2 0 0 0 2.7295 4.8777 -0.1921 S 0 0 0 0 0 0 2.4915 6.3106 0.0319 O 0 0 0 0 0 0 3.8466 4.1916 0.4738 O 0 0 0 0 0 0 1.2164 3.9739 0.1251 C 0 0 0 0 0 0 -0.0085 4.4751 -0.3483 C 0 0 0 0 0 0 -1.1915 3.7273 -0.1774 C 0 0 0 0 0 0 -1.1397 2.4979 0.5155 C 0 0 0 0 0 0 0.0858 2.0121 1.0101 C 0 0 0 0 0 0 1.2699 2.7451 0.8088 C 0 0 0 0 0 0 0.1566 0.2475 1.9917 Br 0 0 0 0 0 0 -2.4807 4.2284 -0.7525 C 0 0 0 0 0 0 -2.4483 5.2641 -1.4530 O 0 0 0 0 0 0 2.6185 8.0055 -6.6474 H 0 0 0 0 0 0 5.1166 7.8629 -6.4229 H 0 0 0 0 0 0 6.0765 6.5602 -4.5163 H 0 0 0 0 0 0 1.1929 6.8365 -4.9478 H 0 0 0 0 0 0 1.3825 4.6716 -3.2606 H 0 0 0 0 0 0 1.4888 6.1233 -2.2728 H 0 0 0 0 0 0 3.8969 4.9402 -2.1417 H 0 0 0 0 0 0 -0.0528 5.4250 -0.8584 H 0 0 0 0 0 0 -2.0489 1.9290 0.6511 H 0 0 0 0 0 0 2.2145 2.3659 1.1673 H 0 0 0 0 0 0 -3.5255 3.5809 -0.5301 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04245098 > -111.127 > 4.94791e-05 > 1 > 8_R_9_7_27 > 8_R_9_7_27 > ZINC04245098-613 $$$$ ZINC04245099 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.4086 1.1781 0.0054 C 0 0 0 0 0 0 -1.3295 2.2040 -0.2708 C 0 0 0 0 0 0 -0.8574 3.5261 -0.3845 C 0 0 0 0 0 0 0.5201 3.7576 -0.1979 C 0 0 0 0 0 0 1.4074 2.7776 0.0683 N 0 0 0 0 0 0 0.9453 1.5167 0.1631 C 0 0 0 0 0 0 -1.8074 4.6839 -0.6527 C 0 0 0 0 0 0 -2.8594 4.3729 -1.6280 N 0 0 1 0 0 0 -4.4991 4.3464 -1.1098 S 0 0 0 0 0 0 -5.3101 4.0259 -2.2918 O 0 0 0 0 0 0 -4.5634 3.5017 0.0924 O 0 0 0 0 0 0 -4.8312 6.0399 -0.6373 C 0 0 0 0 0 0 -4.1038 7.0946 -1.2158 C 0 0 0 0 0 0 -4.3132 8.4178 -0.7785 C 0 0 0 0 0 0 -5.2794 8.6749 0.2188 C 0 0 0 0 0 0 -6.0129 7.6156 0.7868 C 0 0 0 0 0 0 -5.7837 6.2925 0.3659 C 0 0 0 0 0 0 -7.3841 7.9843 2.2239 Br 0 0 0 0 0 0 -3.4953 9.5290 -1.3600 C 0 0 0 0 0 0 -2.6016 9.2273 -2.1813 O 0 0 0 0 0 0 -0.7363 0.1538 0.0955 H 0 0 0 0 0 0 -2.3793 1.9785 -0.3918 H 0 0 0 0 0 0 0.9237 4.7576 -0.2613 H 0 0 0 0 0 0 1.6783 0.7528 0.3763 H 0 0 0 0 0 0 -2.2575 4.9834 0.2954 H 0 0 0 0 0 0 -1.2464 5.5493 -1.0109 H 0 0 0 0 0 0 -2.7915 4.9443 -2.4700 H 0 0 0 0 0 0 -3.3705 6.9086 -1.9855 H 0 0 0 0 0 0 -5.4408 9.6918 0.5489 H 0 0 0 0 0 0 -6.3263 5.4717 0.8098 H 0 0 0 0 0 0 -3.7261 10.6985 -0.9887 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04245099 > -73.4771 > 0.000129427 > 1 > 8_S_9_7_27 > 8_S_9_7_27 > ZINC04245099-614 $$$$ ZINC04247158 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.3864 1.3145 -2.8003 C 0 0 0 0 0 0 -1.6851 0.9810 -1.6291 C 0 0 0 0 0 0 -0.7007 1.8675 -1.1538 C 0 0 0 0 0 0 -0.4529 3.0459 -1.8864 C 0 0 0 0 0 0 -1.1238 3.3687 -3.0106 N 0 0 0 0 0 0 -2.0690 2.5181 -3.4524 C 0 0 0 0 0 0 0.0937 1.5411 0.0982 C 0 0 0 0 0 0 -0.6960 1.6792 1.3224 N 0 0 2 0 0 0 -0.3773 0.6293 2.6400 S 0 0 0 0 0 0 -1.2857 1.0358 3.7210 O 0 0 0 0 0 0 -0.4143 -0.7391 2.1021 O 0 0 0 0 0 0 1.3079 1.0527 3.0729 C 0 0 0 0 0 0 2.3164 0.0717 3.0186 C 0 0 0 0 0 0 3.6504 0.4335 3.2966 C 0 0 0 0 0 0 3.9790 1.7692 3.6235 C 0 0 0 0 0 0 2.9528 2.7400 3.6809 C 0 0 0 0 0 0 1.6168 2.3852 3.4043 C 0 0 0 0 0 0 5.4072 2.1551 3.8990 C 0 0 0 0 0 0 5.6607 3.3484 4.1755 O 0 0 0 0 0 0 -3.1503 0.6610 -3.1940 H 0 0 0 0 0 0 -1.8984 0.0618 -1.1024 H 0 0 0 0 0 0 0.2998 3.7496 -1.5622 H 0 0 0 0 0 0 -2.5878 2.8046 -4.3553 H 0 0 0 0 0 0 0.4633 0.5174 0.0127 H 0 0 0 0 0 0 0.9772 2.1780 0.1714 H 0 0 0 0 0 0 -1.6970 1.7655 1.1691 H 0 0 0 0 0 0 2.0703 -0.9461 2.7565 H 0 0 0 0 0 0 4.4395 -0.3046 3.2554 H 0 0 0 0 0 0 3.2097 3.7596 3.9328 H 0 0 0 0 0 0 0.8322 3.1259 3.4350 H 0 0 0 0 0 0 6.2886 1.2700 3.8321 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04247158 > -33.6983 > 0.000114939 > 1 > 8_R_9_7_26 > 8_R_9_7_26 > ZINC04247158-615 $$$$ ZINC04256430 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 5.7708 -4.6892 -0.1454 C 0 0 0 0 0 0 4.7465 -3.7274 -0.1382 C 0 0 0 0 0 0 5.0640 -2.3592 0.0468 C 0 0 0 0 0 0 6.3429 -1.9808 0.2612 N 0 0 0 0 0 0 7.3266 -2.8998 0.2557 C 0 0 0 0 0 0 7.0952 -4.2711 0.0547 C 0 0 0 0 0 0 8.3934 -5.4093 0.0605 Cl 0 0 0 0 0 0 4.0341 -1.3930 0.0902 N 0 0 0 0 0 0 2.9226 -1.3197 -0.6601 C 0 0 0 0 0 0 2.6697 -2.1414 -1.5507 O 0 0 0 0 0 0 1.8796 -0.2688 -0.3172 C 0 0 0 0 0 0 2.1564 1.0993 0.0250 C 0 0 0 0 0 0 1.1442 1.9949 0.2049 N 0 0 0 0 0 0 -0.1167 1.5477 0.0624 C 0 0 0 0 0 0 -0.3937 0.2051 -0.2536 C 0 0 0 0 0 0 0.5891 -0.6980 -0.4442 N 0 0 0 0 0 0 3.5495 1.6359 0.2366 C 0 0 0 0 0 0 3.8972 2.6885 -0.3393 O 0 0 0 0 0 0 5.5411 -5.7330 -0.2976 H 0 0 0 0 0 0 3.7231 -4.0408 -0.2843 H 0 0 0 0 0 0 8.3277 -2.5299 0.4213 H 0 0 0 0 0 0 4.2448 -0.5185 0.6052 H 0 0 0 0 0 0 -0.9114 2.2641 0.2074 H 0 0 0 0 0 0 -1.4098 -0.1438 -0.3610 H 0 0 0 0 0 0 4.3123 1.0028 1.0024 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC04256430 > 15.5981 > 0.000250529 > 1 > ZINC04256430-616 $$$$ ZINC04256433 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.8961 1.8226 0.1957 C 0 0 0 0 0 0 0.0750 1.0445 0.8544 C 0 0 0 0 0 0 1.2200 1.6525 1.4120 C 0 0 0 0 0 0 1.3821 3.0509 1.3050 C 0 0 0 0 0 0 0.4209 3.8370 0.6349 C 0 0 0 0 0 0 -0.7274 3.2158 0.0895 C 0 0 0 0 0 0 0.6407 5.2371 0.5900 N 0 0 0 0 0 0 0.2528 6.1365 -0.3274 C 0 0 0 0 0 0 -0.4717 5.8377 -1.2836 O 0 0 0 0 0 0 0.6234 7.5927 -0.0974 C 0 0 0 0 0 0 1.8956 8.0561 0.3889 C 0 0 0 0 0 0 2.1733 9.3888 0.4615 N 0 0 0 0 0 0 1.2133 10.2477 0.0724 C 0 0 0 0 0 0 -0.0383 9.7995 -0.3886 C 0 0 0 0 0 0 -0.3360 8.4876 -0.4767 N 0 0 0 0 0 0 2.9920 7.1345 0.8674 C 0 0 0 0 0 0 4.1450 7.2581 0.4040 O 0 0 0 0 0 0 2.2470 0.7937 2.1365 C 0 0 0 0 0 0 2.4545 -0.3377 1.4598 F 0 0 0 0 0 0 3.4161 1.4176 2.2756 F 0 0 0 0 0 0 1.7815 0.4795 3.3456 F 0 0 0 0 0 0 -1.7732 1.3548 -0.2260 H 0 0 0 0 0 0 -0.0544 -0.0240 0.9408 H 0 0 0 0 0 0 2.2538 3.5273 1.7359 H 0 0 0 0 0 0 -1.4899 3.7979 -0.4076 H 0 0 0 0 0 0 1.3925 5.6001 1.2066 H 0 0 0 0 0 0 1.4424 11.3010 0.1337 H 0 0 0 0 0 0 -0.8022 10.4985 -0.6945 H 0 0 0 0 0 0 2.7056 6.2647 1.7246 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 M CHG 1 29 -1 M END > ZINC04256433 > 48.5713 > 0.00012609 > 1 > ZINC04256433-617 $$$$ ZINC04256434 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.7456 -4.0085 -0.9253 C 0 0 0 0 0 0 2.6197 -2.5626 -0.4936 C 0 0 0 0 0 0 3.6945 -1.9204 0.1535 C 0 0 0 0 0 0 3.5739 -0.5749 0.5510 C 0 0 0 0 0 0 2.3764 0.1202 0.3009 C 0 0 0 0 0 0 1.2723 -0.5052 -0.3485 C 0 0 0 0 0 0 1.4237 -1.8553 -0.7344 C 0 0 0 0 0 0 0.1444 0.2856 -0.5285 N 0 0 0 0 0 0 0.3691 1.5151 -0.0468 C 0 0 0 0 0 0 1.9655 1.7880 0.6857 S 0 0 0 0 0 0 -0.6640 2.4711 -0.1665 N 0 0 0 0 0 0 -0.7721 3.6677 0.4307 C 0 0 0 0 0 0 0.0480 4.0728 1.2625 O 0 0 0 0 0 0 -2.0317 4.4834 0.1888 C 0 0 0 0 0 0 -2.6673 4.6651 -1.0871 C 0 0 0 0 0 0 -3.7290 5.5086 -1.2289 N 0 0 0 0 0 0 -4.1636 6.1513 -0.1294 C 0 0 0 0 0 0 -3.5566 5.9636 1.1261 C 0 0 0 0 0 0 -2.5002 5.1422 1.2899 N 0 0 0 0 0 0 -2.2399 3.9344 -2.3341 C 0 0 0 0 0 0 -2.1617 2.6851 -2.2832 O 0 0 0 0 0 0 2.4027 -4.6696 -0.1292 H 0 0 0 0 0 0 2.1458 -4.2014 -1.8153 H 0 0 0 0 0 0 3.7811 -4.2570 -1.1588 H 0 0 0 0 0 0 4.6152 -2.4544 0.3445 H 0 0 0 0 0 0 4.3890 -0.0671 1.0437 H 0 0 0 0 0 0 0.5886 -2.3271 -1.2284 H 0 0 0 0 0 0 -1.3525 2.3049 -0.9181 H 0 0 0 0 0 0 -5.0055 6.8163 -0.2500 H 0 0 0 0 0 0 -3.9167 6.4819 2.0021 H 0 0 0 0 0 0 -1.9827 4.5839 -3.3700 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04256434 > 32.5437 > 0.000106 > 1 > ZINC04256434-618 $$$$ ZINC04256494 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -2.5436 8.6869 -1.0836 C 0 0 0 0 0 0 -3.7618 7.9896 -0.9885 C 0 0 0 0 0 0 -3.7768 6.6623 -0.5182 C 0 0 0 0 0 0 -2.5729 6.0184 -0.1482 C 0 0 0 0 0 0 -1.3477 6.7205 -0.2432 C 0 0 0 0 0 0 -1.3422 8.0564 -0.7075 C 0 0 0 0 0 0 -0.0724 6.0782 0.1768 C 0 0 0 0 0 0 0.8792 6.7755 0.5300 O 0 0 0 0 0 0 -0.0753 4.5713 0.1570 C 0 0 0 0 0 0 -1.3134 3.8629 0.2609 C 0 0 0 0 0 0 -1.2976 2.4410 0.2409 C 0 0 0 0 0 0 -0.0868 1.7291 0.1438 C 0 0 0 0 0 0 1.1371 2.4193 0.0310 C 0 0 0 0 0 0 1.1355 3.8355 0.0123 C 0 0 0 0 0 0 2.3302 4.4650 -0.1992 O 0 0 0 0 0 0 2.4591 1.6512 -0.0726 C 0 0 0 0 0 0 2.9703 1.7525 -1.5045 C 0 0 0 0 0 0 3.5061 2.8418 -1.8126 O 0 0 0 0 0 0 -0.1595 -0.0046 0.1683 Cl 0 0 0 0 0 0 -2.4361 1.6847 0.2962 O 0 0 0 0 0 0 -2.6070 4.6221 0.3656 C 0 0 0 0 0 0 -3.6496 4.1601 0.8318 O 0 0 0 0 0 0 -2.5284 9.7062 -1.4413 H 0 0 0 0 0 0 -4.6855 8.4723 -1.2731 H 0 0 0 0 0 0 -4.7177 6.1342 -0.4421 H 0 0 0 0 0 0 -0.4087 8.5991 -0.7762 H 0 0 0 0 0 0 2.8870 3.9324 -0.8032 H 0 0 0 0 0 0 3.1957 2.0872 0.6017 H 0 0 0 0 0 0 2.3743 0.6037 0.2072 H 0 0 0 0 0 0 -2.2080 0.7664 0.2241 H 0 0 0 0 0 0 2.7971 0.7744 -2.2585 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 21 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 20 1 0 0 0 12 13 2 0 0 0 12 19 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 20 30 1 0 0 0 21 22 2 0 0 0 M CHG 1 31 -1 M END > ZINC04256494 > 15.4654 > 0.000132054 > 1 > ZINC04256494-619 $$$$ ZINC04263117 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 3.3504 5.0935 -4.1241 C 0 0 0 0 0 0 4.4698 5.1149 -3.2514 O 0 0 0 0 0 0 4.2757 5.8918 -2.1413 C 0 0 0 0 0 0 4.3894 7.2929 -2.2449 C 0 0 0 0 0 0 4.2127 8.1027 -1.1082 C 0 0 0 0 0 0 3.9204 7.5115 0.1344 C 0 0 0 0 0 0 3.8079 6.1119 0.2427 C 0 0 0 0 0 0 3.9930 5.2874 -0.8953 C 0 0 0 0 0 0 3.8685 3.8703 -0.8766 N 0 0 0 0 0 0 3.9198 3.0097 0.1491 C 0 0 0 0 0 0 4.0587 3.3664 1.3215 O 0 0 0 0 0 0 3.8976 1.5252 -0.1621 C 0 0 0 0 0 0 2.9204 0.9115 -1.0137 C 0 0 0 0 0 0 2.8335 -0.4960 -1.0826 C 0 0 0 0 0 0 3.7153 -1.3175 -0.3655 C 0 0 0 0 0 0 4.7127 -0.7268 0.4231 C 0 0 0 0 0 0 4.8183 0.6775 0.5254 C 0 0 0 0 0 0 5.9216 1.2130 1.3454 N 0 3 0 0 0 0 6.0456 0.7734 2.4857 O 0 0 0 0 0 0 6.7196 1.9811 0.8152 O 0 5 0 0 0 0 1.9601 1.6760 -1.8770 C 0 0 0 0 0 0 2.4201 2.5680 -2.6215 O 0 0 0 0 0 0 3.6956 8.5101 1.5240 Cl 0 0 0 0 0 0 3.3143 5.9983 -4.7307 H 0 0 0 0 0 0 3.4266 4.2373 -4.7943 H 0 0 0 0 0 0 2.4080 5.0045 -3.5805 H 0 0 0 0 0 0 4.6171 7.7413 -3.1997 H 0 0 0 0 0 0 4.2990 9.1757 -1.1876 H 0 0 0 0 0 0 3.5636 5.6938 1.2064 H 0 0 0 0 0 0 3.5810 3.4347 -1.7662 H 0 0 0 0 0 0 2.0720 -0.9370 -1.7120 H 0 0 0 0 0 0 3.6332 -2.3917 -0.4367 H 0 0 0 0 0 0 5.4105 -1.3511 0.9610 H 0 0 0 0 0 0 0.7586 1.3412 -1.8765 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 32 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 M CHG 3 18 1 20 -1 34 -1 M END > ZINC04263117 > -28.1803 > 0.000105923 > 1 > ZINC04263117-620 $$$$ ZINC04264215 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 8.0976 -1.8350 -0.1383 C 0 0 0 0 0 0 7.8411 -3.2159 -0.2421 C 0 0 0 0 0 0 6.5144 -3.6874 -0.2253 C 0 0 0 0 0 0 5.4532 -2.7703 -0.1044 C 0 0 0 0 0 0 5.6869 -1.3678 0.0018 C 0 0 0 0 0 0 7.0276 -0.9269 -0.0172 C 0 0 0 0 0 0 4.5533 -0.5767 0.1183 N 0 0 0 0 0 0 3.4522 -1.3387 0.0916 C 0 0 0 0 0 0 3.7206 -3.0808 -0.0567 S 0 0 0 0 0 0 2.1404 -0.8862 0.1798 N 0 0 0 0 0 0 1.5069 0.3417 0.2168 C 0 0 0 0 0 0 2.0582 1.5039 0.1585 N 0 0 0 0 0 0 1.0152 2.4051 0.1466 C 0 0 0 0 0 0 1.0813 3.6322 0.1280 O 0 0 0 0 0 0 -0.3026 1.6504 0.1436 C 0 0 2 0 0 0 -0.9106 1.9659 0.9907 H 0 0 0 0 0 0 0.1444 0.2966 0.3471 N 0 0 0 0 0 0 -1.0756 1.8601 -1.1933 C 0 0 0 0 0 0 -2.0341 0.7205 -1.5558 C 0 0 0 0 0 0 -1.6195 -0.4536 -1.3791 O 0 0 0 0 0 0 9.1146 -1.4690 -0.1522 H 0 0 0 0 0 0 8.6640 -3.9117 -0.3362 H 0 0 0 0 0 0 6.3033 -4.7433 -0.3060 H 0 0 0 0 0 0 7.2125 0.1339 0.0615 H 0 0 0 0 0 0 1.5110 -1.6705 0.1746 H 0 0 0 0 0 0 -0.4625 -0.2795 -0.2774 H 0 0 0 0 0 0 -1.6315 2.7967 -1.1509 H 0 0 0 0 0 0 -0.3800 1.9592 -2.0272 H 0 0 0 0 0 0 -3.1548 1.0296 -2.0052 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC04264215 > 15_R_17_13_18_16 > -51.6193 > 0.000102058 > 1 > 15_R_17_13_18_16 > 15_R_17_13_18_16 > ZINC04264215-621 $$$$ ZINC04268782 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.2626 1.7645 0.2186 C 0 0 0 0 0 0 -0.0550 1.0470 0.1148 C 0 0 0 0 0 0 1.1689 1.7372 0.0164 C 0 0 0 0 0 0 1.1886 3.1477 0.0234 C 0 0 0 0 0 0 -0.0230 3.8636 0.1230 C 0 0 0 0 0 0 -1.2463 3.1728 0.2210 C 0 0 0 0 0 0 2.5056 3.8941 -0.0919 C 0 0 0 0 0 0 2.8194 4.1856 -1.4756 N 0 0 0 0 0 0 2.4365 5.2723 -2.2359 C 0 0 0 0 0 0 3.0404 4.9836 -3.4718 C 0 0 0 0 0 0 2.8171 5.9554 -4.4715 C 0 0 0 0 0 0 2.0609 7.0408 -4.1835 N 0 0 0 0 0 0 1.5563 7.1747 -2.9583 C 0 0 0 0 0 0 1.6808 6.3609 -1.9063 N 0 0 0 0 0 0 3.4737 5.8243 -6.1002 S 0 0 0 0 0 0 3.1831 7.4438 -6.8823 C 0 0 0 0 0 0 3.8941 7.7430 -8.1960 C 0 0 0 0 0 0 5.1245 7.5257 -8.2468 O 0 0 0 0 0 0 3.7302 3.7805 -3.3973 N 0 0 0 0 0 0 3.5856 3.3126 -2.1918 N 0 0 0 0 0 0 -2.2015 1.2349 0.2884 H 0 0 0 0 0 0 -0.0670 -0.0331 0.1033 H 0 0 0 0 0 0 2.0914 1.1815 -0.0758 H 0 0 0 0 0 0 -0.0175 4.9451 0.1129 H 0 0 0 0 0 0 -2.1725 3.7246 0.2914 H 0 0 0 0 0 0 2.4526 4.8344 0.4584 H 0 0 0 0 0 0 3.3159 3.3116 0.3481 H 0 0 0 0 0 0 0.9673 8.0658 -2.7949 H 0 0 0 0 0 0 2.1105 7.5683 -7.0266 H 0 0 0 0 0 0 3.4949 8.2200 -6.1855 H 0 0 0 0 0 0 3.2005 8.2208 -9.1204 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 19 20 2 0 0 0 M CHG 1 31 -1 M END > ZINC04268782 > -29.0529 > 8.85673e-05 > 1 > ZINC04268782-622 $$$$ ZINC04269176 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.2245 2.1391 -0.0895 C 0 0 0 0 0 0 -1.2735 3.5425 -0.2020 C 0 0 0 0 0 0 -0.0807 4.2904 -0.2256 C 0 0 0 0 0 0 1.1620 3.6347 -0.1325 C 0 0 0 0 0 0 1.2132 2.2313 -0.0198 C 0 0 0 0 0 0 0.0197 1.4790 -0.0023 C 0 0 0 0 0 0 0.0711 -0.0335 0.1242 C 0 0 0 0 0 0 0.0053 -0.4424 1.5119 N 0 0 0 0 0 0 -1.1109 -0.6810 2.2882 C 0 0 0 0 0 0 -0.5328 -1.0371 3.5187 C 0 0 0 0 0 0 -1.4650 -1.3525 4.5311 C 0 0 0 0 0 0 -2.7892 -1.2756 4.2600 N 0 0 0 0 0 0 -3.1831 -0.9225 3.0378 C 0 0 0 0 0 0 -2.4377 -0.6068 1.9748 N 0 0 0 0 0 0 -0.9898 -1.8347 6.1560 S 0 0 0 0 0 0 -2.4833 -2.5556 6.9098 C 0 0 0 0 0 0 -2.3110 -3.4140 8.1561 C 0 0 0 0 0 0 -1.4617 -4.3305 8.1086 O 0 0 0 0 0 0 0.8522 -0.9915 3.4266 N 0 0 0 0 0 0 1.1594 -0.6301 2.2150 N 0 0 0 0 0 0 -0.1415 6.0083 -0.3681 Cl 0 0 0 0 0 0 -2.1447 1.5718 -0.0610 H 0 0 0 0 0 0 -2.2262 4.0472 -0.2658 H 0 0 0 0 0 0 2.0757 4.2105 -0.1428 H 0 0 0 0 0 0 2.1701 1.7355 0.0627 H 0 0 0 0 0 0 -0.7661 -0.4834 -0.4110 H 0 0 0 0 0 0 0.9845 -0.4253 -0.3253 H 0 0 0 0 0 0 -4.2527 -0.8873 2.8881 H 0 0 0 0 0 0 -3.1839 -1.7501 7.1268 H 0 0 0 0 0 0 -2.9642 -3.1945 6.1709 H 0 0 0 0 0 0 -3.0598 -3.1638 9.1258 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 19 20 2 0 0 0 M CHG 1 31 -1 M END > ZINC04269176 > -31.0841 > 6.18526e-05 > 1 > ZINC04269176-623 $$$$ ZINC04271540 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.8684 -0.6788 -1.4793 C 0 0 0 0 0 0 -4.1451 -0.4232 -2.8470 C 0 0 0 0 0 0 -3.2428 0.3261 -3.6387 C 0 0 0 0 0 0 -2.0738 0.8028 -3.0220 C 0 0 0 0 0 0 -1.8095 0.5494 -1.6930 C 0 0 0 0 0 0 -2.6844 -0.1919 -0.8792 C 0 0 0 0 0 0 -0.5871 1.1612 -1.4136 N 0 0 0 0 0 0 -0.1226 1.7677 -2.5786 C 0 0 0 0 0 0 0.9356 2.3711 -2.7422 O 0 0 0 0 0 0 -1.0560 1.5359 -3.5542 O 0 0 0 0 0 0 0.0890 1.1570 -0.1172 C 0 0 0 0 0 0 -0.6970 1.9068 0.9634 C 0 0 0 0 0 0 -1.4847 2.7939 0.6401 O 0 0 0 0 0 0 -0.4342 1.5275 2.2252 N 0 0 0 0 0 0 -1.0383 1.9280 3.4483 C 0 0 0 0 0 0 -2.2253 2.6949 3.5385 C 0 0 0 0 0 0 -2.7738 3.0054 4.7999 C 0 0 0 0 0 0 -2.1554 2.5575 5.9871 C 0 0 0 0 0 0 -0.9709 1.7978 5.8926 C 0 0 0 0 0 0 -0.4184 1.4841 4.6361 C 0 0 0 0 0 0 -2.7505 2.8768 7.3326 C 0 0 0 0 0 0 -2.1690 2.4560 8.3582 O 0 0 0 0 0 0 -4.5724 -1.2438 -0.8849 H 0 0 0 0 0 0 -5.0575 -0.7991 -3.2868 H 0 0 0 0 0 0 -3.4445 0.5306 -4.6796 H 0 0 0 0 0 0 -2.4744 -0.3716 0.1651 H 0 0 0 0 0 0 0.2471 0.1219 0.1858 H 0 0 0 0 0 0 1.0743 1.6177 -0.2036 H 0 0 0 0 0 0 0.2994 0.8475 2.3268 H 0 0 0 0 0 0 -2.7447 3.0497 2.6623 H 0 0 0 0 0 0 -3.6818 3.5873 4.8721 H 0 0 0 0 0 0 -0.4971 1.4558 6.8019 H 0 0 0 0 0 0 0.4853 0.8956 4.6051 H 0 0 0 0 0 0 -3.8073 3.5449 7.3799 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 33 1 0 0 0 21 22 2 0 0 0 21 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC04271540 > 3.07515 > 8.37318e-05 > 1 > ZINC04271540-624 $$$$ ZINC04273785 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 4.9508 5.9270 -0.0795 C 0 0 0 0 0 0 5.6654 4.9342 0.6165 C 0 0 0 0 0 0 5.1758 3.6142 0.6632 C 0 0 0 0 0 0 3.9640 3.2715 0.0162 C 0 0 0 0 0 0 3.2572 4.2773 -0.6836 C 0 0 0 0 0 0 3.7470 5.5973 -0.7300 C 0 0 0 0 0 0 3.4784 1.9362 0.0647 N 0 0 0 0 0 0 2.1687 1.4732 0.0165 C 0 0 0 0 0 0 2.3497 0.0812 0.1175 C 0 0 0 0 0 0 1.1562 -0.6732 0.0962 C 0 0 0 0 0 0 -0.0315 -0.0336 -0.0049 N 0 0 0 0 0 0 -0.0470 1.2942 -0.0888 C 0 0 0 0 0 0 0.9820 2.1448 -0.0888 N 0 0 0 0 0 0 1.1317 -2.4308 0.2101 S 0 0 0 0 0 0 -0.6122 -2.9192 0.0103 C 0 0 0 0 0 0 -0.9347 -4.4043 -0.1004 C 0 0 0 0 0 0 -0.2450 -5.0878 -0.8882 O 0 0 0 0 0 0 3.6981 -0.2219 0.2211 N 0 0 0 0 0 0 4.3588 0.8964 0.1918 N 0 0 0 0 0 0 5.3260 6.9397 -0.1157 H 0 0 0 0 0 0 6.5905 5.1825 1.1161 H 0 0 0 0 0 0 5.7361 2.8649 1.2043 H 0 0 0 0 0 0 2.3350 4.0461 -1.1964 H 0 0 0 0 0 0 3.1964 6.3558 -1.2673 H 0 0 0 0 0 0 -1.0270 1.7426 -0.1679 H 0 0 0 0 0 0 -1.1810 -2.5021 0.8405 H 0 0 0 0 0 0 -0.9959 -2.4521 -0.8952 H 0 0 0 0 0 0 -1.8929 -4.8279 0.5827 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 18 19 2 0 0 0 M CHG 1 28 -1 M END > ZINC04273785 > -20.9876 > 8.52161e-05 > 1 > ZINC04273785-625 $$$$ ZINC04273786 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -1.1062 -0.5292 1.0588 C 0 0 0 0 0 0 0.2878 -0.0534 0.6137 C 0 0 1 0 0 0 0.8907 -0.9355 0.4005 H 0 0 0 0 0 0 0.1896 0.6791 -0.7408 C 0 0 0 0 0 0 0.6784 1.8273 -0.8402 O 0 0 0 0 0 0 1.1328 0.7856 1.9967 S 0 0 0 0 0 0 2.5586 1.4668 1.2181 C 0 0 0 0 0 0 2.8421 2.8490 1.1920 C 0 0 0 0 0 0 3.9879 3.1902 0.4536 C 0 0 0 0 0 0 4.8492 2.3369 -0.1830 N 0 0 0 0 0 0 4.4417 1.0722 -0.0467 C 0 0 0 0 0 0 3.4121 0.5868 0.6431 N 0 0 0 0 0 0 4.0096 4.5737 0.5885 N 0 0 0 0 0 0 2.9673 5.0083 1.3620 N 0 0 0 0 0 0 2.2609 3.9849 1.7385 N 0 0 0 0 0 0 4.9263 5.5156 0.0491 C 0 0 0 0 0 0 6.2816 5.1725 -0.1647 C 0 0 0 0 0 0 7.1843 6.1156 -0.6945 C 0 0 0 0 0 0 6.7426 7.4133 -1.0145 C 0 0 0 0 0 0 5.3966 7.7669 -0.8040 C 0 0 0 0 0 0 4.4941 6.8238 -0.2743 C 0 0 0 0 0 0 -1.0411 -1.1577 1.9452 H 0 0 0 0 0 0 -1.7459 0.3228 1.2883 H 0 0 0 0 0 0 -1.5955 -1.1088 0.2751 H 0 0 0 0 0 0 5.0670 0.3299 -0.5209 H 0 0 0 0 0 0 6.6406 4.1829 0.0767 H 0 0 0 0 0 0 8.2156 5.8386 -0.8567 H 0 0 0 0 0 0 7.4343 8.1353 -1.4238 H 0 0 0 0 0 0 5.0510 8.7599 -1.0515 H 0 0 0 0 0 0 3.4612 7.1059 -0.1252 H 0 0 0 0 0 0 -0.3711 0.0648 -1.6744 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC04273786 > 2_S_6_4_1_3 > -28.5257 > 0.00010158 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC04273786-626 $$$$ ZINC04273860 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 3.2549 4.2724 -0.6883 C 0 0 0 0 0 0 3.7461 5.5920 -0.7409 C 0 0 0 0 0 0 4.9495 5.9238 -0.0927 C 0 0 0 0 0 0 5.6638 4.9354 0.6079 C 0 0 0 0 0 0 5.1744 3.6153 0.6619 C 0 0 0 0 0 0 3.9621 3.2701 0.0167 C 0 0 0 0 0 0 3.4763 1.9353 0.0720 N 0 0 0 0 0 0 2.1665 1.4726 0.0289 C 0 0 0 0 0 0 2.3468 0.0812 0.1351 C 0 0 0 0 0 0 1.1526 -0.6721 0.1194 C 0 0 0 0 0 0 -0.0345 -0.0311 0.0193 N 0 0 0 0 0 0 -0.0491 1.2964 -0.0701 C 0 0 0 0 0 0 0.9811 2.1459 -0.0761 N 0 0 0 0 0 0 1.1268 -2.4288 0.2404 S 0 0 0 0 0 0 -0.6125 -2.9184 0.0083 C 0 0 0 0 0 0 -0.9282 -4.4027 -0.1272 C 0 0 0 0 0 0 -0.2315 -5.0701 -0.9225 O 0 0 0 0 0 0 3.6956 -0.2215 0.2369 N 0 0 0 0 0 0 4.3568 0.8963 0.2015 N 0 0 0 0 0 0 5.4199 7.1916 -0.1442 F 0 0 0 0 0 0 2.3324 4.0402 -1.1999 H 0 0 0 0 0 0 3.2007 6.3523 -1.2798 H 0 0 0 0 0 0 6.5880 5.1923 1.1036 H 0 0 0 0 0 0 5.7355 2.8694 1.2067 H 0 0 0 0 0 0 -1.0289 1.7453 -0.1484 H 0 0 0 0 0 0 -1.1954 -2.5131 0.8346 H 0 0 0 0 0 0 -0.9836 -2.4414 -0.8973 H 0 0 0 0 0 0 -1.8877 -4.8411 0.5445 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 19 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 18 19 2 0 0 0 M CHG 1 28 -1 M END > ZINC04273860 > -26.5007 > 8.72431e-05 > 1 > ZINC04273860-627 $$$$ ZINC04273945 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 1.0880 -2.1049 -0.6782 C 0 0 0 0 0 0 1.0023 -0.6992 -0.7078 C 0 0 0 0 0 0 -0.0414 -0.0267 -0.0271 C 0 0 0 0 0 0 -0.9931 -0.7898 0.6888 C 0 0 0 0 0 0 -0.9067 -2.1949 0.7185 C 0 0 0 0 0 0 0.1325 -2.8530 0.0348 C 0 0 0 0 0 0 -2.0728 -3.1138 1.5965 Cl 0 0 0 0 0 0 -0.1179 1.3921 -0.0595 N 0 0 0 0 0 0 -1.2354 2.2149 0.0136 C 0 0 0 0 0 0 -0.6603 3.4951 -0.0853 C 0 0 0 0 0 0 -1.5838 4.5622 -0.0419 C 0 0 0 0 0 0 -2.9040 4.2920 0.0782 N 0 0 0 0 0 0 -3.3021 3.0247 0.1582 C 0 0 0 0 0 0 -2.5628 1.9128 0.1362 N 0 0 0 0 0 0 -1.0996 6.2519 -0.1521 S 0 0 0 0 0 0 -2.6281 7.2235 0.0445 C 0 0 0 0 0 0 -2.5084 8.7397 0.1362 C 0 0 0 0 0 0 -1.6414 9.2048 0.9078 O 0 0 0 0 0 0 0.7165 3.3941 -0.2107 N 0 0 0 0 0 0 1.0245 2.1319 -0.1972 N 0 0 0 0 0 0 1.8876 -2.6075 -1.2027 H 0 0 0 0 0 0 1.7427 -0.1388 -1.2618 H 0 0 0 0 0 0 -1.7958 -0.3078 1.2269 H 0 0 0 0 0 0 0.1951 -3.9311 0.0605 H 0 0 0 0 0 0 -4.3685 2.8783 0.2530 H 0 0 0 0 0 0 -3.2968 6.9788 -0.7801 H 0 0 0 0 0 0 -3.1259 6.8966 0.9559 H 0 0 0 0 0 0 -3.3117 9.4131 -0.5459 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 20 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 19 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 19 20 2 0 0 0 M CHG 1 28 -1 M END > ZINC04273945 > -25.6309 > 7.58654e-05 > 1 > ZINC04273945-628 $$$$ ZINC04273946 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -5.9059 -6.4383 -0.8741 C 0 0 0 0 0 0 -4.5122 -5.8233 -1.0907 C 0 0 1 0 0 0 -3.8520 -6.6101 -1.4543 H 0 0 0 0 0 0 -4.5578 -4.8004 -2.2458 C 0 0 0 0 0 0 -4.1131 -3.6468 -2.0474 O 0 0 0 0 0 0 -3.8040 -5.3028 0.5093 S 0 0 0 0 0 0 -2.3755 -4.3983 0.0169 C 0 0 0 0 0 0 -2.1849 -3.0313 0.3102 C 0 0 0 0 0 0 -1.0275 -2.4760 -0.2594 C 0 0 0 0 0 0 -0.0690 -3.1219 -0.9926 N 0 0 0 0 0 0 -0.3934 -4.4078 -1.1557 C 0 0 0 0 0 0 -1.4303 -5.0852 -0.6676 N 0 0 0 0 0 0 -1.1060 -1.1561 0.1683 N 0 0 0 0 0 0 -2.2070 -0.9599 0.9570 N 0 0 0 0 0 0 -2.8669 -2.0754 1.0509 N 0 0 0 0 0 0 -0.2162 -0.0785 -0.0855 C 0 0 0 0 0 0 -0.0633 0.9592 0.8655 C 0 0 0 0 0 0 0.8161 2.0318 0.6201 C 0 0 0 0 0 0 1.5499 2.0786 -0.5801 C 0 0 0 0 0 0 1.4017 1.0551 -1.5349 C 0 0 0 0 0 0 0.5219 -0.0166 -1.2904 C 0 0 0 0 0 0 2.3021 1.1198 -3.0050 Cl 0 0 0 0 0 0 -5.8671 -7.2528 -0.1529 H 0 0 0 0 0 0 -6.6030 -5.6861 -0.5052 H 0 0 0 0 0 0 -6.3117 -6.8372 -1.8046 H 0 0 0 0 0 0 0.3111 -4.9950 -1.7263 H 0 0 0 0 0 0 -0.6206 0.9349 1.7915 H 0 0 0 0 0 0 0.9249 2.8180 1.3526 H 0 0 0 0 0 0 2.2247 2.8995 -0.7732 H 0 0 0 0 0 0 0.4143 -0.7869 -2.0405 H 0 0 0 0 0 0 -5.0316 -5.1981 -3.3322 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC04273946 > 2_S_6_4_1_3 > -33.7834 > 0.000166442 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC04273946-629 $$$$ ZINC04276810 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 5.2463 2.5766 2.6868 C 0 0 0 0 0 0 4.6205 2.9923 1.4956 C 0 0 0 0 0 0 3.5272 3.8836 1.5451 C 0 0 0 0 0 0 3.0769 4.3834 2.7895 C 0 0 0 0 0 0 3.7200 3.9703 3.9740 C 0 0 0 0 0 0 4.7957 3.0579 3.9344 C 0 0 0 0 0 0 5.4447 2.6010 5.2096 C 0 0 0 0 0 0 4.9909 3.0339 6.2909 O 0 0 0 0 0 0 1.9434 5.3045 2.8818 N 0 3 0 0 0 0 2.1527 6.4370 3.3002 O 0 0 0 0 0 0 0.8366 4.8660 2.5867 O 0 5 0 0 0 0 2.7579 4.3846 -0.0058 S 0 0 0 0 0 0 3.5861 3.8922 -1.1186 O 0 0 0 0 0 0 2.4816 5.8282 0.0735 O 0 0 0 0 0 0 1.1788 3.5225 -0.1011 C 0 0 0 0 0 0 0.0116 4.3089 -0.2142 C 0 0 0 0 0 0 -1.2509 3.6967 -0.2988 C 0 0 0 0 0 0 -1.3541 2.2938 -0.2816 C 0 0 0 0 0 0 -0.1919 1.5045 -0.1884 C 0 0 0 0 0 0 1.0794 2.1085 -0.1051 C 0 0 0 0 0 0 2.4556 1.0698 -0.0244 Cl 0 0 0 0 0 0 -2.6739 4.6613 -0.4300 Cl 0 0 0 0 0 0 6.0765 1.8836 2.6594 H 0 0 0 0 0 0 4.9765 2.6208 0.5458 H 0 0 0 0 0 0 3.3806 4.3426 4.9310 H 0 0 0 0 0 0 0.0847 5.3867 -0.2230 H 0 0 0 0 0 0 -2.3252 1.8247 -0.3448 H 0 0 0 0 0 0 -0.2723 0.4272 -0.1840 H 0 0 0 0 0 0 6.4008 1.7993 5.1386 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 22 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 M CHG 3 9 1 11 -1 29 -1 M END > ZINC04276810 > -28.2703 > 9.65554e-05 > 1 > ZINC04276810-630 $$$$ ZINC04276825 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 -7.2605 -0.3791 -0.0057 C 0 0 0 0 0 0 -8.5389 -0.9708 -0.0228 C 0 0 0 0 0 0 -9.7039 -0.1716 0.0243 C 0 0 0 0 0 0 -9.5596 1.2338 0.0889 C 0 0 0 0 0 0 -8.2812 1.8266 0.1060 C 0 0 0 0 0 0 -7.1224 1.0260 0.0588 C 0 0 0 0 0 0 -5.9163 1.6262 0.0769 N 0 0 0 0 0 0 -4.7578 0.9733 0.0316 N 0 0 0 0 0 0 -3.6773 1.6749 0.0587 C 0 0 0 0 0 0 -2.3386 1.1230 0.0156 C 0 0 0 0 0 0 -1.2632 1.9582 0.0354 C 0 0 0 0 0 0 0.2433 1.5216 -0.0029 C 0 0 0 0 0 0 0.5635 0.5217 0.6759 O 0 0 0 0 0 0 -1.4182 3.6944 0.0522 Cl 0 0 0 0 0 0 -2.1688 -0.6031 -0.0750 Cl 0 0 0 0 0 0 -11.0455 -0.7910 0.0064 N 0 3 0 0 0 0 -12.0250 -0.0524 0.0497 O 0 0 0 0 0 0 -11.1211 -2.0144 -0.0509 O 0 5 0 0 0 0 -6.3859 -1.0138 -0.0424 H 0 0 0 0 0 0 -8.6192 -2.0469 -0.0723 H 0 0 0 0 0 0 -10.4351 1.8653 0.1258 H 0 0 0 0 0 0 -8.2012 2.9025 0.1557 H 0 0 0 0 0 0 -5.9184 2.6355 0.1275 H 0 0 0 0 0 0 -3.7373 2.7600 0.1190 H 0 0 0 0 0 0 1.0046 2.2378 -0.6912 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 3 16 1 18 -1 25 -1 M END > ZINC04276825 > 33.892 > 0.000126186 > 1 > ZINC04276825-631 $$$$ ZINC04284646 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 5.7760 2.5643 -1.3671 C 0 0 0 0 0 0 6.2040 3.2218 -0.2019 C 0 0 0 0 0 0 5.4188 3.1603 0.9644 C 0 0 0 0 0 0 4.1961 2.4487 0.9941 C 0 0 0 0 0 0 3.7456 1.8142 -0.2044 C 0 0 0 0 0 0 4.5550 1.8653 -1.3646 C 0 0 0 0 0 0 2.4434 1.0949 -0.3362 C 0 0 0 0 0 0 2.4034 -0.0631 -0.7650 O 0 0 0 0 0 0 1.1797 1.8696 -0.1168 C 0 0 0 0 0 0 1.1553 3.2832 -0.1015 C 0 0 0 0 0 0 -0.0524 3.9717 0.1162 C 0 0 0 0 0 0 -1.2540 3.2658 0.3205 C 0 0 0 0 0 0 -1.2466 1.8472 0.3171 C 0 0 0 0 0 0 -0.0299 1.1680 0.0847 C 0 0 0 0 0 0 -2.4714 1.0561 0.5266 N 0 3 0 0 0 0 -2.6517 0.0883 -0.2079 O 0 0 0 0 0 0 -3.2433 1.3775 1.4244 O 0 5 0 0 0 0 -2.7067 4.1876 0.5141 Cl 0 0 0 0 0 0 3.4405 2.3898 2.3024 C 0 0 0 0 0 0 2.5990 1.4863 2.4946 O 0 0 0 0 0 0 6.3799 2.5984 -2.2614 H 0 0 0 0 0 0 7.1374 3.7641 -0.1913 H 0 0 0 0 0 0 5.7582 3.6509 1.8664 H 0 0 0 0 0 0 4.2271 1.3682 -2.2665 H 0 0 0 0 0 0 2.0657 3.8504 -0.2348 H 0 0 0 0 0 0 -0.0541 5.0513 0.1324 H 0 0 0 0 0 0 -0.0214 0.0871 0.0908 H 0 0 0 0 0 0 3.6884 3.2599 3.1646 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 M CHG 3 15 1 17 -1 28 -1 M END > ZINC04284646 > 14.2143 > 7.57806e-05 > 1 > ZINC04284646-632 $$$$ ZINC04285183 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.2070 -0.8727 -0.1181 C 0 0 0 0 0 0 -0.0448 0.5145 -0.4538 N 0 0 0 0 0 0 0.8448 1.5651 -0.5424 C 0 0 0 0 0 0 0.1358 2.6837 -0.8609 C 0 0 0 0 0 0 -1.2044 2.2329 -0.9893 C 0 0 0 0 0 0 -1.3089 0.9285 -0.7411 N 0 0 0 0 0 0 0.8017 4.5842 -1.0576 Br 0 0 0 0 0 0 2.1653 1.4622 -0.2895 N 0 0 0 0 0 0 3.1446 1.6936 -1.1651 C 0 0 0 0 0 0 2.9424 2.2432 -2.2522 O 0 0 0 0 0 0 4.5660 1.3875 -0.7404 C 0 0 0 0 0 0 5.5688 2.2751 -1.2050 C 0 0 0 0 0 0 6.9342 2.0446 -0.9579 C 0 0 0 0 0 0 7.3293 0.8991 -0.2504 C 0 0 0 0 0 0 6.3535 0.0007 0.2155 C 0 0 0 0 0 0 4.9747 0.2278 0.0003 C 0 0 0 0 0 0 4.0320 -0.7961 0.5745 C 0 0 0 0 0 0 3.0295 -0.4047 1.2130 O 0 0 0 0 0 0 0.3938 -0.9610 0.9525 H 0 0 0 0 0 0 -0.6453 -1.4957 -0.3877 H 0 0 0 0 0 0 1.0898 -1.2283 -0.6512 H 0 0 0 0 0 0 -2.0902 2.8004 -1.2315 H 0 0 0 0 0 0 2.4479 0.7907 0.4504 H 0 0 0 0 0 0 5.2821 3.1459 -1.7776 H 0 0 0 0 0 0 7.6751 2.7378 -1.3265 H 0 0 0 0 0 0 8.3745 0.7025 -0.0657 H 0 0 0 0 0 0 6.6517 -0.8859 0.7582 H 0 0 0 0 0 0 4.2983 -2.0056 0.4291 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 6 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC04285183 > -32.5999 > 0.000126619 > 1 > ZINC04285183-633 $$$$ ZINC04292557 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -6.8210 -0.6762 0.1858 C 0 0 0 0 0 0 -6.4744 0.5464 0.7849 C 0 0 0 0 0 0 -5.1223 0.9255 0.8655 C 0 0 0 0 0 0 -4.1007 0.0931 0.3505 C 0 0 0 0 0 0 -4.4454 -1.1509 -0.2618 C 0 0 0 0 0 0 -5.8125 -1.5116 -0.3305 C 0 0 0 0 0 0 -3.4228 -2.0995 -0.8574 C 0 0 0 0 0 0 -2.2057 -1.8020 -0.8088 O 0 0 0 0 0 0 -2.8188 0.4978 0.4624 N 0 0 0 0 0 0 -2.4279 1.7418 0.1921 N 0 0 0 0 0 0 -1.1715 2.0487 0.1388 C 0 0 0 0 0 0 -0.6480 3.3152 -0.3173 C 0 0 0 0 0 0 0.6429 3.3170 -0.2589 N 0 0 0 0 0 0 1.0409 2.1144 0.2129 N 0 0 0 0 0 0 0.0379 1.2953 0.5134 C 0 0 0 0 0 0 0.1388 0.2063 1.0730 O 0 0 0 0 0 0 -1.4722 4.4898 -0.8018 C 0 0 0 0 0 0 -1.1867 5.5681 -0.0678 F 0 0 0 0 0 0 -1.1556 4.7728 -2.0671 F 0 0 0 0 0 0 -2.7891 4.2938 -0.7381 F 0 0 0 0 0 0 -7.8550 -0.9789 0.1181 H 0 0 0 0 0 0 -7.2405 1.1928 1.1841 H 0 0 0 0 0 0 -4.8624 1.8629 1.3326 H 0 0 0 0 0 0 -6.0815 -2.4502 -0.7938 H 0 0 0 0 0 0 -2.2134 -0.2999 0.1769 H 0 0 0 0 0 0 2.0186 1.9113 0.3590 H 0 0 0 0 0 0 -3.8223 -3.1591 -1.3929 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 M CHG 1 27 -1 M END > ZINC04292557 > 84.7471 > 9.73286e-05 > 1 > ZINC04292557-634 $$$$ ZINC04298555 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 8.3060 -4.9812 0.3100 C 0 0 0 0 0 0 7.6137 -5.2250 -0.8861 C 0 0 0 0 0 0 6.2966 -4.7582 -1.0420 C 0 0 0 0 0 0 5.6497 -4.0296 -0.0099 C 0 0 0 0 0 0 6.3498 -3.7917 1.2168 C 0 0 0 0 0 0 7.6736 -4.2743 1.3479 C 0 0 0 0 0 0 5.7521 -3.0423 2.3929 C 0 0 0 0 0 0 4.6060 -2.5406 2.2953 O 0 0 0 0 0 0 4.3042 -3.5739 -0.1505 N 0 0 0 0 0 0 3.5382 -3.3978 -1.2433 C 0 0 0 0 0 0 3.9025 -3.6341 -2.3953 O 0 0 0 0 0 0 2.1028 -2.8984 -1.0403 C 0 0 0 0 0 0 1.7321 -2.1328 0.5665 S 0 0 0 0 0 0 2.6747 -0.6695 0.3453 C 0 0 0 0 0 0 3.7723 -0.4030 1.0442 N 0 0 0 0 0 0 4.2157 -1.0661 1.7111 H 0 0 0 0 0 0 4.2820 0.7888 0.6463 N 0 0 0 0 0 0 3.4074 1.1598 -0.2840 C 0 0 0 0 0 0 2.3802 0.2904 -0.5255 N 0 0 0 0 0 0 9.3174 -5.3362 0.4394 H 0 0 0 0 0 0 8.0882 -5.7734 -1.6855 H 0 0 0 0 0 0 5.7959 -4.9833 -1.9696 H 0 0 0 0 0 0 8.2087 -4.0929 2.2696 H 0 0 0 0 0 0 3.9302 -3.2313 0.7390 H 0 0 0 0 0 0 1.4349 -3.7484 -1.1726 H 0 0 0 0 0 0 1.8640 -2.1868 -1.8312 H 0 0 0 0 0 0 3.5169 2.0925 -0.8178 H 0 0 0 0 0 0 6.4190 -2.9208 3.4417 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC04298555 > -24.1702 > 0.000124532 > 1 > ZINC04298555-635 $$$$ ZINC04299340 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.6505 7.8496 0.8207 C 0 0 0 0 0 0 2.4754 9.2446 0.7369 C 0 0 0 0 0 0 3.5920 10.0882 0.5674 C 0 0 0 0 0 0 4.8848 9.5304 0.5107 C 0 0 0 0 0 0 5.0601 8.1352 0.5918 C 0 0 0 0 0 0 3.9395 7.2817 0.7329 C 0 0 0 0 0 0 4.0387 5.8685 0.8357 N 0 0 0 0 0 0 5.0195 5.0470 0.4293 C 0 0 0 0 0 0 6.0473 5.4209 -0.1371 O 0 0 0 0 0 0 4.6677 3.6785 0.7409 C 0 0 0 0 0 0 5.4336 2.6436 0.3571 C 0 0 0 0 0 0 5.0827 1.1779 0.6669 C 0 0 0 0 0 0 3.8723 0.9446 0.8813 O 0 0 0 0 0 0 3.4277 11.4865 0.4671 N 0 0 0 0 0 0 2.7193 12.2155 -0.4765 C 0 0 0 0 0 0 2.8766 13.5364 -0.1502 C 0 0 0 0 0 0 3.7146 13.5194 0.9965 C 0 0 0 0 0 0 4.0484 12.2947 1.3569 N 0 0 0 0 0 0 1.9619 11.5922 -1.6133 C 0 0 0 0 0 0 0.8526 10.9849 -1.1931 F 0 0 0 0 0 0 1.5817 12.5176 -2.4960 F 0 0 0 0 0 0 2.6962 10.7006 -2.2772 F 0 0 0 0 0 0 1.7843 7.2166 0.9475 H 0 0 0 0 0 0 1.4830 9.6611 0.8159 H 0 0 0 0 0 0 5.7450 10.1747 0.4040 H 0 0 0 0 0 0 6.0638 7.7381 0.5513 H 0 0 0 0 0 0 3.2394 5.3825 1.2067 H 0 0 0 0 0 0 3.7684 3.4474 1.2942 H 0 0 0 0 0 0 6.3441 2.8146 -0.1966 H 0 0 0 0 0 0 2.4603 14.3869 -0.6677 H 0 0 0 0 0 0 4.0922 14.3530 1.5714 H 0 0 0 0 0 0 6.0461 0.3870 0.7192 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 M CHG 1 32 -1 M END > ZINC04299340 > -23.6297 > 8.777e-05 > 1 > ZINC04299340-636 $$$$ ZINC04300446 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.3023 0.7261 0.0033 C 0 0 0 0 0 0 0.3939 -0.6507 0.2919 C 0 0 0 0 0 0 1.4915 -1.1462 1.0241 C 0 0 0 0 0 0 2.4997 -0.2671 1.4686 C 0 0 0 0 0 0 2.4106 1.1107 1.1827 C 0 0 0 0 0 0 1.3076 1.6042 0.4569 C 0 0 0 0 0 0 1.2125 3.3591 0.0949 S 0 0 0 0 0 0 2.5417 3.7547 -0.3993 O 0 0 0 0 0 0 0.0335 3.6021 -0.7508 O 0 0 0 0 0 0 0.9693 4.1287 1.7018 C 0 0 0 0 0 0 2.1103 4.6131 2.3763 C 0 0 0 0 0 0 1.9798 5.1978 3.6502 C 0 0 0 0 0 0 0.7110 5.3058 4.2581 C 0 0 0 0 0 0 -0.4269 4.8305 3.5712 C 0 0 0 0 0 0 -0.3083 4.2308 2.3004 C 0 0 0 0 0 0 -1.5086 3.7045 1.6485 N 0 3 0 0 0 0 -1.5993 2.4868 1.5312 O 0 0 0 0 0 0 -2.3774 4.5020 1.3143 O 0 5 0 0 0 0 0.5712 5.9073 5.6271 C 0 0 0 0 0 0 -0.5698 5.9646 6.1338 O 0 0 0 0 0 0 1.6049 -2.8316 1.3707 Cl 0 0 0 0 0 0 -0.5372 1.1145 -0.5562 H 0 0 0 0 0 0 -0.3783 -1.3256 -0.0469 H 0 0 0 0 0 0 3.3409 -0.6506 2.0274 H 0 0 0 0 0 0 3.1825 1.7911 1.5125 H 0 0 0 0 0 0 3.0859 4.5398 1.9190 H 0 0 0 0 0 0 2.8483 5.5687 4.1780 H 0 0 0 0 0 0 -1.3977 4.9135 4.0405 H 0 0 0 0 0 0 1.6016 6.3119 6.2073 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 M CHG 3 16 1 18 -1 29 -1 M END > ZINC04300446 > -17.1817 > 0.000142001 > 1 > ZINC04300446-637 $$$$ ZINC04300550 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.4599 -3.0346 0.4054 C 0 0 0 0 0 0 -2.2002 -4.4121 0.5056 C 0 0 0 0 0 0 -0.8815 -4.8393 0.7106 C 0 0 0 0 0 0 0.1611 -3.9870 0.8111 N 0 0 0 0 0 0 -0.0928 -2.6677 0.7168 C 0 0 0 0 0 0 -1.3784 -2.1324 0.5193 C 0 0 0 0 0 0 -1.5075 -0.7201 0.4197 N 0 0 0 0 0 0 -2.6025 0.0387 0.5713 C 0 0 0 0 0 0 -3.7142 -0.4113 0.8483 O 0 0 0 0 0 0 -2.2666 1.4318 0.3786 C 0 0 0 0 0 0 -3.1767 2.4075 0.5351 C 0 0 0 0 0 0 -2.8531 3.8988 0.3404 C 0 0 0 0 0 0 -1.6488 4.2127 0.4673 O 0 0 0 0 0 0 -0.6259 -6.1884 0.8156 O 0 0 0 0 0 0 0.6599 -6.6436 0.6646 C 0 0 0 0 0 0 1.3557 -7.1882 1.7579 C 0 0 0 0 0 0 2.6728 -7.6418 1.5646 C 0 0 0 0 0 0 3.2372 -7.5235 0.2802 C 0 0 0 0 0 0 2.5790 -7.0034 -0.7762 N 0 0 0 0 0 0 1.3199 -6.5605 -0.5772 C 0 0 0 0 0 0 3.5714 -8.3288 2.8683 Cl 0 0 0 0 0 0 -3.4727 -2.7064 0.2301 H 0 0 0 0 0 0 -3.0041 -5.1276 0.4263 H 0 0 0 0 0 0 0.7653 -2.0167 0.8010 H 0 0 0 0 0 0 -0.6621 -0.1902 0.2767 H 0 0 0 0 0 0 -1.2651 1.7302 0.1027 H 0 0 0 0 0 0 -4.1924 2.1674 0.8096 H 0 0 0 0 0 0 0.8861 -7.2576 2.7277 H 0 0 0 0 0 0 4.2451 -7.8635 0.0929 H 0 0 0 0 0 0 0.8189 -6.1415 -1.4375 H 0 0 0 0 0 0 -3.8161 4.6271 0.0263 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 14 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC04300550 > -103.879 > 0.000103256 > 1 > ZINC04300550-638 $$$$ ZINC04300879 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.3773 2.0175 -0.3894 C 0 0 0 0 0 0 1.7133 2.4595 -0.4791 C 0 0 0 0 0 0 2.7708 1.5529 -0.2637 C 0 0 0 0 0 0 2.4853 0.2079 0.0443 C 0 0 0 0 0 0 1.1515 -0.2390 0.1289 C 0 0 0 0 0 0 0.0954 0.6698 -0.0852 C 0 0 0 0 0 0 3.8219 -0.9635 0.2685 S 0 0 0 0 0 0 5.0308 -0.1987 0.6116 O 0 0 0 0 0 0 3.3314 -2.0073 1.1811 O 0 0 0 0 0 0 4.0179 -1.7151 -1.4055 C 0 0 0 0 0 0 5.4723 -2.0263 -1.7611 C 0 0 0 0 0 0 5.8240 -3.3943 -1.8414 C 0 0 0 0 0 0 7.1278 -3.8040 -2.1843 C 0 0 0 0 0 0 8.1090 -2.8228 -2.4198 C 0 0 0 0 0 0 7.7794 -1.4571 -2.3431 C 0 0 0 0 0 0 6.4645 -1.0332 -2.0375 C 0 0 0 0 0 0 6.1871 0.4225 -2.0505 N 0 3 0 0 0 0 7.1059 1.1931 -1.7864 O 0 0 0 0 0 0 5.0696 0.8102 -2.3840 O 0 5 0 0 0 0 7.4612 -5.2666 -2.3091 C 0 0 0 0 0 0 6.5481 -6.1045 -2.1350 O 0 0 0 0 0 0 -0.4324 2.7142 -0.5539 H 0 0 0 0 0 0 1.9302 3.4917 -0.7138 H 0 0 0 0 0 0 3.7990 1.8803 -0.3312 H 0 0 0 0 0 0 0.9496 -1.2744 0.3650 H 0 0 0 0 0 0 -0.9289 0.3327 -0.0154 H 0 0 0 0 0 0 3.4154 -2.6216 -1.4092 H 0 0 0 0 0 0 3.5730 -1.0505 -2.1408 H 0 0 0 0 0 0 5.0937 -4.1685 -1.6491 H 0 0 0 0 0 0 9.1127 -3.1348 -2.6729 H 0 0 0 0 0 0 8.5474 -0.7258 -2.5450 H 0 0 0 0 0 0 8.6334 -5.5910 -2.6023 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 2 0 0 0 7 10 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 3 17 1 19 -1 32 -1 M END > ZINC04300879 > 19.9821 > 9.76844e-05 > 1 > ZINC04300879-639 $$$$ ZINC04300957 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 -0.3167 0.1974 0.5437 C 0 0 0 0 0 0 -0.2180 1.5963 0.6641 C 0 0 0 0 0 0 0.9715 2.2670 0.2939 C 0 0 0 0 0 0 2.0525 1.5121 -0.2418 C 0 0 0 0 0 0 1.9464 0.1115 -0.3532 C 0 0 0 0 0 0 0.7670 -0.5453 0.0435 C 0 0 0 0 0 0 0.6489 -2.2615 -0.0965 Cl 0 0 0 0 0 0 3.1917 2.1205 -0.6614 N 0 0 0 0 0 0 3.1671 3.5337 -0.8602 N 0 0 0 0 0 0 2.2025 4.2870 -0.1910 C 0 0 0 0 0 0 1.1585 3.6767 0.3740 N 0 0 0 0 0 0 0.5047 4.6708 1.0092 C 0 0 0 0 0 0 1.1276 5.8506 0.8255 N 0 0 0 0 0 0 2.2466 5.5964 0.0361 N 0 0 0 0 0 0 -0.8750 4.5031 2.0948 S 0 0 0 0 0 0 -2.0692 5.4273 1.0755 C 0 0 0 0 0 0 -2.3894 4.9069 -0.3251 C 0 0 0 0 0 0 -1.7783 3.8934 -0.7290 O 0 0 0 0 0 0 -1.2357 -0.2977 0.8199 H 0 0 0 0 0 0 -1.0869 2.1381 0.9999 H 0 0 0 0 0 0 2.7646 -0.4679 -0.7512 H 0 0 0 0 0 0 3.8302 1.5759 -1.2233 H 0 0 0 0 0 0 3.9942 4.0272 -1.1636 H 0 0 0 0 0 0 -3.0080 5.4849 1.6235 H 0 0 0 0 0 0 -1.7101 6.4501 0.9674 H 0 0 0 0 0 0 -3.2627 5.5274 -0.9658 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 11 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC04300957 > 4.84589 > 9.18868e-05 > 1 > ZINC04300957-640 $$$$ ZINC04300995 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.4941 -1.2719 4.1483 C 0 0 0 0 0 0 1.8938 -1.1947 4.0266 C 0 0 0 0 0 0 2.4827 -0.0772 3.4055 C 0 0 0 0 0 0 1.6783 0.9705 2.9095 C 0 0 0 0 0 0 0.2654 0.8932 3.0252 C 0 0 0 0 0 0 -0.3149 -0.2334 3.6486 C 0 0 0 0 0 0 -0.6441 1.9943 2.5065 C 0 0 0 0 0 0 -0.7946 1.9799 0.9769 C 0 0 0 0 0 0 -1.3335 3.2081 0.5497 O 0 0 0 0 0 0 2.5353 2.3833 2.0824 S 0 0 2 0 0 0 3.9973 1.9414 1.9401 O 0 0 0 0 0 0 2.5033 3.5564 3.4941 C 0 0 0 0 0 0 3.1875 3.1540 4.6618 C 0 0 0 0 0 0 3.2450 3.9995 5.7844 C 0 0 0 0 0 0 2.6265 5.2608 5.7367 C 0 0 0 0 0 0 1.9568 5.6714 4.5676 C 0 0 0 0 0 0 1.8787 4.8362 3.4268 C 0 0 0 0 0 0 1.1429 5.3537 2.2098 C 0 0 0 0 0 0 0.8266 4.5836 1.2755 O 0 0 0 0 0 0 0.0391 -2.1282 4.6239 H 0 0 0 0 0 0 2.5175 -1.9909 4.4050 H 0 0 0 0 0 0 3.5568 -0.0196 3.3037 H 0 0 0 0 0 0 -1.3886 -0.3030 3.7462 H 0 0 0 0 0 0 -0.2544 2.9467 2.8573 H 0 0 0 0 0 0 -1.6298 1.9139 2.9648 H 0 0 0 0 0 0 -1.4242 1.1516 0.6529 H 0 0 0 0 0 0 0.1718 1.8639 0.4864 H 0 0 0 0 0 0 -0.6452 3.8736 0.7359 H 0 0 0 0 0 0 3.6789 2.1932 4.6835 H 0 0 0 0 0 0 3.7695 3.6841 6.6735 H 0 0 0 0 0 0 2.6682 5.9215 6.5895 H 0 0 0 0 0 0 1.4900 6.6461 4.5348 H 0 0 0 0 0 0 0.8141 6.5584 2.1842 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 8 27 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04300995 > 10_S_11_12_4 > -2.5918 > 0.000103203 > 1 > 10_S_11_12_4 > 10_S_11_12_4 > ZINC04300995-641 $$$$ ZINC04300998 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 2.2185 1.6741 -0.5597 C 0 0 0 0 0 0 1.5049 0.4432 -0.8471 N 0 0 0 0 0 0 1.6734 -0.7023 -0.1830 C 0 0 0 0 0 0 2.4420 -0.8023 0.7754 O 0 0 0 0 0 0 0.8129 -1.8682 -0.5849 C 0 0 0 0 0 0 0.1038 -2.5505 0.4296 C 0 0 0 0 0 0 -0.6885 -3.6754 0.1303 C 0 0 0 0 0 0 -0.7623 -4.1486 -1.1918 C 0 0 0 0 0 0 -0.0435 -3.4963 -2.2106 C 0 0 0 0 0 0 0.7347 -2.3532 -1.9200 C 0 0 0 0 0 0 1.7042 -1.5793 -3.2848 S 0 0 1 0 0 0 2.8004 -2.5914 -3.6375 O 0 0 0 0 0 0 0.4416 -1.6932 -4.6262 C 0 0 0 0 0 0 0.6499 -2.6996 -5.5957 C 0 0 0 0 0 0 -0.2706 -2.8842 -6.6427 C 0 0 0 0 0 0 -1.4055 -2.0600 -6.7278 C 0 0 0 0 0 0 -1.6127 -1.0499 -5.7724 C 0 0 0 0 0 0 -0.6968 -0.8394 -4.7138 C 0 0 0 0 0 0 -0.9794 0.2805 -3.7447 C 0 0 0 0 0 0 -0.1166 0.6262 -2.9109 O 0 0 0 0 0 0 -2.5374 -2.2907 -8.0101 Cl 0 0 0 0 0 0 3.2933 1.5334 -0.6763 H 0 0 0 0 0 0 1.8926 2.4513 -1.2513 H 0 0 0 0 0 0 2.0155 2.0087 0.4580 H 0 0 0 0 0 0 0.8038 0.4834 -1.6139 H 0 0 0 0 0 0 0.1701 -2.1982 1.4491 H 0 0 0 0 0 0 -1.2329 -4.1764 0.9168 H 0 0 0 0 0 0 -1.3626 -5.0150 -1.4259 H 0 0 0 0 0 0 -0.0864 -3.8823 -3.2169 H 0 0 0 0 0 0 1.5183 -3.3382 -5.5283 H 0 0 0 0 0 0 -0.1084 -3.6576 -7.3777 H 0 0 0 0 0 0 -2.4848 -0.4161 -5.8504 H 0 0 0 0 0 0 -2.0835 0.8596 -3.8100 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04300998 > 11_R_12_13_10 > -38.6193 > 0.000104499 > 1 > 11_R_12_13_10 > 11_R_12_13_10 > ZINC04300998-642 $$$$ ZINC04300999 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -1.4903 1.5451 -0.8095 C 0 0 0 0 0 0 -1.5599 0.0968 -0.7047 N 0 0 0 0 0 0 -0.7903 -0.6382 0.0975 C 0 0 0 0 0 0 0.0814 -0.1221 0.7982 O 0 0 0 0 0 0 -0.9037 -2.1384 0.0031 C 0 0 0 0 0 0 0.3111 -2.8651 0.0577 C 0 0 0 0 0 0 0.3357 -4.2707 0.0023 C 0 0 0 0 0 0 -0.8682 -4.9848 -0.0996 C 0 0 0 0 0 0 -2.0874 -4.2880 -0.1443 C 0 0 0 0 0 0 -2.1263 -2.8784 -0.0883 C 0 0 0 0 0 0 -3.8428 -2.1919 -0.1294 S 0 0 2 0 0 0 -3.8524 -0.9921 -1.0846 O 0 0 0 0 0 0 -3.9366 -1.5692 1.5987 C 0 0 0 0 0 0 -3.7524 -0.1852 1.8048 C 0 0 0 0 0 0 -3.7550 0.3464 3.1070 C 0 0 0 0 0 0 -3.9540 -0.5036 4.2090 C 0 0 0 0 0 0 -4.1700 -1.8781 4.0059 C 0 0 0 0 0 0 -4.1857 -2.4316 2.7043 C 0 0 0 0 0 0 -4.4859 -3.9023 2.5592 C 0 0 0 0 0 0 -4.8856 -4.3555 1.4649 O 0 0 0 0 0 0 -3.9517 0.1504 5.8063 Cl 0 0 0 0 0 0 -2.2729 1.9082 -1.4753 H 0 0 0 0 0 0 -1.6275 2.0094 0.1682 H 0 0 0 0 0 0 -0.5231 1.8553 -1.2065 H 0 0 0 0 0 0 -2.3479 -0.3794 -1.1490 H 0 0 0 0 0 0 1.2462 -2.3310 0.1515 H 0 0 0 0 0 0 1.2758 -4.7996 0.0542 H 0 0 0 0 0 0 -0.8669 -6.0647 -0.1206 H 0 0 0 0 0 0 -3.0155 -4.8432 -0.1872 H 0 0 0 0 0 0 -3.6020 0.4681 0.9602 H 0 0 0 0 0 0 -3.5999 1.4030 3.2621 H 0 0 0 0 0 0 -4.3427 -2.5248 4.8545 H 0 0 0 0 0 0 -4.3588 -4.6323 3.5653 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04300999 > 11_S_12_13_10 > -28.0774 > 4.8232e-05 > 1 > 11_S_12_13_10 > 11_S_12_13_10 > ZINC04300999-643 $$$$ ZINC04316231 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -8.6294 -1.3169 0.3013 C 0 0 0 0 0 0 -8.3229 -2.4427 -0.4872 C 0 0 0 0 0 0 -6.9840 -2.7331 -0.8148 C 0 0 0 0 0 0 -5.9418 -1.9012 -0.3573 C 0 0 0 0 0 0 -6.2524 -0.7698 0.4353 C 0 0 0 0 0 0 -7.5948 -0.4801 0.7629 C 0 0 0 0 0 0 -5.1240 0.1023 0.9116 C 0 0 0 0 0 0 -5.3528 1.0921 1.6134 O 0 0 0 0 0 0 -3.8871 -0.2870 0.5189 N 0 0 0 0 0 0 -3.6713 -1.4332 -0.2718 C 0 0 0 0 0 0 -4.6187 -2.2150 -0.6990 N 0 0 0 0 0 0 -1.8965 -1.5803 -0.5429 S 0 0 0 0 0 0 -1.6966 -0.1080 0.4143 C 0 0 0 0 0 0 -2.7718 0.4150 0.8739 N 0 0 0 0 0 0 -0.3130 0.4249 0.6253 C 0 0 0 0 0 0 0.2201 1.1249 -0.6405 C 0 0 0 0 0 0 1.6660 1.5854 -0.4805 C 0 0 0 0 0 0 2.2585 1.3151 0.5867 O 0 0 0 0 0 0 -9.6560 -1.0933 0.5523 H 0 0 0 0 0 0 -9.1148 -3.0852 -0.8426 H 0 0 0 0 0 0 -6.7561 -3.5983 -1.4207 H 0 0 0 0 0 0 -7.8274 0.3853 1.3679 H 0 0 0 0 0 0 0.3523 -0.3927 0.9061 H 0 0 0 0 0 0 -0.3014 1.1251 1.4618 H 0 0 0 0 0 0 0.1878 0.4581 -1.5015 H 0 0 0 0 0 0 -0.3874 1.9966 -0.8829 H 0 0 0 0 0 0 2.1582 2.1895 -1.4550 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC04316231 > -15.1391 > 8.01125e-05 > 1 > ZINC04316231-644 $$$$ ZINC04316253 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.6897 -5.8632 2.7083 C 0 0 0 0 0 0 -2.0859 -5.4919 1.4895 C 0 0 0 0 0 0 -0.7332 -5.0941 1.4729 C 0 0 0 0 0 0 0.0177 -5.0662 2.6657 C 0 0 0 0 0 0 -0.5899 -5.4400 3.8821 C 0 0 0 0 0 0 -1.9417 -5.8380 3.9022 C 0 0 0 0 0 0 -2.5220 -6.1977 5.0702 F 0 0 0 0 0 0 0.0469 -4.6046 -0.0674 S 0 0 0 0 0 0 -0.8027 -5.0431 -1.1871 O 0 0 0 0 0 0 1.4498 -5.0496 -0.0072 O 0 0 0 0 0 0 0.0381 -2.7889 -0.0170 C 0 0 0 0 0 0 1.2036 -2.1258 -0.1284 C 0 0 0 0 0 0 1.2490 -0.6726 -0.0575 C 0 0 0 0 0 0 2.4556 0.0474 -0.1474 C 0 0 0 0 0 0 2.4495 1.4562 -0.0587 C 0 0 0 0 0 0 1.2198 2.1298 0.1137 C 0 0 0 0 0 0 0.0126 1.4079 0.2033 C 0 0 0 0 0 0 0.0238 0.0018 0.1212 C 0 0 0 0 0 0 -1.1644 -0.6914 0.2293 O 0 0 0 0 0 0 -1.2458 -2.0634 0.1908 C 0 0 0 0 0 0 -2.3284 -2.6289 0.3393 O 0 0 0 0 0 0 3.7376 2.2276 -0.1417 C 0 0 0 0 0 0 4.8052 1.5913 -0.2831 O 0 0 0 0 0 0 -3.7267 -6.1639 2.7307 H 0 0 0 0 0 0 -2.6528 -5.4980 0.5691 H 0 0 0 0 0 0 1.0549 -4.7628 2.6384 H 0 0 0 0 0 0 -0.0225 -5.4230 4.8011 H 0 0 0 0 0 0 2.1349 -2.6549 -0.2705 H 0 0 0 0 0 0 3.3999 -0.4623 -0.2800 H 0 0 0 0 0 0 1.2198 3.2090 0.1798 H 0 0 0 0 0 0 -0.9178 1.9376 0.3395 H 0 0 0 0 0 0 3.6937 3.4750 -0.0612 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 20 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04316253 > 2.61727 > 0.000103019 > 1 > ZINC04316253-645 $$$$ ZINC04317180 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.0242 0.2307 -0.0733 C 0 0 0 0 0 0 -0.0422 1.6303 -0.2356 C 0 0 0 0 0 0 1.1667 2.3455 -0.3277 C 0 0 0 0 0 0 2.3950 1.6615 -0.2587 C 0 0 0 0 0 0 2.4158 0.2620 -0.0964 C 0 0 0 0 0 0 1.2057 -0.4577 -0.0003 C 0 0 0 0 0 0 1.2265 -1.9657 0.1666 C 0 0 0 0 0 0 1.2211 -2.7563 -1.4660 S 0 0 0 0 0 0 1.2481 -4.5004 -0.9788 C 0 0 0 0 0 0 1.2476 -5.3112 -2.1106 N 0 0 0 0 0 0 1.2335 -4.8883 -3.0209 H 0 0 0 0 0 0 1.2652 -6.6551 -2.0750 C 0 0 0 0 0 0 1.2640 -7.3329 -3.1023 O 0 0 0 0 0 0 1.2860 -7.2336 -0.6685 C 0 0 0 0 0 0 1.2862 -6.4678 0.3681 N 0 0 0 0 0 0 1.2659 -4.9944 0.2263 N 0 0 0 0 0 0 1.3065 -8.7507 -0.5616 C 0 0 0 0 0 0 1.3268 -9.2993 0.8848 C 0 0 0 0 0 0 1.3466 -10.8248 0.9224 C 0 0 0 0 0 0 1.3452 -11.4442 -0.1639 O 0 0 0 0 0 0 1.1480 3.6899 -0.4840 F 0 0 0 0 0 0 -0.9562 -0.3123 -0.0080 H 0 0 0 0 0 0 -0.9819 2.1593 -0.2916 H 0 0 0 0 0 0 3.3196 2.2144 -0.3323 H 0 0 0 0 0 0 3.3626 -0.2570 -0.0488 H 0 0 0 0 0 0 2.1136 -2.2745 0.7216 H 0 0 0 0 0 0 0.3584 -2.2969 0.7383 H 0 0 0 0 0 0 0.4351 -9.1460 -1.0852 H 0 0 0 0 0 0 2.1779 -9.1236 -1.1013 H 0 0 0 0 0 0 2.2046 -8.9401 1.4213 H 0 0 0 0 0 0 0.4503 -8.9625 1.4375 H 0 0 0 0 0 0 1.3631 -11.3489 2.0553 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04317180 > -3.00164 > 7.5402e-05 > 1 > ZINC04317180-646 $$$$ ZINC04317180 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.0233 0.1086 -0.0020 C 0 0 0 0 0 0 -0.0372 1.5176 -0.0119 C 0 0 0 0 0 0 1.1737 2.2351 -0.0240 C 0 0 0 0 0 0 2.3999 1.5441 -0.0286 C 0 0 0 0 0 0 2.4168 0.1352 -0.0186 C 0 0 0 0 0 0 1.2046 -0.5875 -0.0008 C 0 0 0 0 0 0 1.2211 -2.1043 0.0048 C 0 0 0 0 0 0 1.2161 -2.7166 -1.7042 S 0 0 0 0 0 0 1.2372 -4.5377 -1.5491 C 0 0 0 0 0 0 1.2395 -5.3585 -2.5558 N 0 0 0 0 0 0 1.2491 -4.3569 0.5452 H 0 0 0 0 0 0 1.2564 -6.7418 -2.2981 C 0 0 0 0 0 0 1.2596 -7.5794 -3.1995 O 0 0 0 0 0 0 1.2711 -7.2038 -0.8553 C 0 0 0 0 0 0 1.2675 -6.3041 0.0849 N 0 0 0 0 0 0 1.2510 -4.9970 -0.2285 N 0 0 0 0 0 0 1.2894 -8.6795 -0.5401 C 0 0 0 0 0 0 1.3023 -8.9944 0.9757 C 0 0 0 0 0 0 1.3206 -10.4918 1.2579 C 0 0 0 0 0 0 1.3239 -11.2777 0.2863 O 0 0 0 0 0 0 1.1589 3.5886 -0.0323 F 0 0 0 0 0 0 -0.9577 -0.4343 -0.0018 H 0 0 0 0 0 0 -0.9753 2.0523 -0.0141 H 0 0 0 0 0 0 3.3261 2.0991 -0.0435 H 0 0 0 0 0 0 3.3628 -0.3872 -0.0313 H 0 0 0 0 0 0 2.1116 -2.4605 0.5243 H 0 0 0 0 0 0 0.3458 -2.4797 0.5363 H 0 0 0 0 0 0 0.4209 -9.1543 -0.9980 H 0 0 0 0 0 0 2.1626 -9.1349 -1.0088 H 0 0 0 0 0 0 2.1790 -8.5592 1.4545 H 0 0 0 0 0 0 0.4222 -8.5786 1.4654 H 0 0 0 0 0 0 1.3311 -10.8203 2.4619 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04317180 > 9.18722 > 0.000148257 > 1 > ZINC04317180-647 $$$$ ZINC04317180 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.1007 -0.3473 -0.1031 C 0 0 0 0 0 0 -0.4176 1.0233 -0.1833 C 0 0 0 0 0 0 0.6107 1.9842 -0.2121 C 0 0 0 0 0 0 1.9568 1.5752 -0.1633 C 0 0 0 0 0 0 2.2760 0.2051 -0.0833 C 0 0 0 0 0 0 1.2474 -0.7602 -0.0482 C 0 0 0 0 0 0 1.5885 -2.2368 0.0316 C 0 0 0 0 0 0 1.6736 -2.9311 -1.6411 S 0 0 0 0 0 0 1.8297 -4.6608 -1.2547 C 0 0 0 0 0 0 1.2062 -5.4938 -2.0822 N 0 0 0 0 0 0 0.2314 -8.3617 -1.9421 H 0 0 0 0 0 0 1.3066 -6.7991 -1.7564 C 0 0 0 0 0 0 0.6585 -7.7064 -2.5376 O 0 0 0 0 0 0 2.0732 -7.1957 -0.6294 C 0 0 0 0 0 0 2.6910 -6.2654 0.1424 N 0 0 0 0 0 0 2.5653 -4.9690 -0.1763 N 0 0 0 0 0 0 2.3038 -8.6514 -0.2395 C 0 0 0 0 0 0 1.3608 -9.1779 0.8656 C 0 0 0 0 0 0 -0.0954 -9.2652 0.4173 C 0 0 0 0 0 0 -0.3223 -9.2488 -0.8143 O 0 0 0 0 0 0 0.3059 3.3012 -0.2879 F 0 0 0 0 0 0 -0.8933 -1.0821 -0.0904 H 0 0 0 0 0 0 -1.4488 1.3401 -0.2266 H 0 0 0 0 0 0 2.7421 2.3154 -0.1909 H 0 0 0 0 0 0 3.3108 -0.1045 -0.0543 H 0 0 0 0 0 0 2.5415 -2.3791 0.5426 H 0 0 0 0 0 0 0.8299 -2.7692 0.6073 H 0 0 0 0 0 0 2.2300 -9.2805 -1.1273 H 0 0 0 0 0 0 3.3338 -8.7527 0.1000 H 0 0 0 0 0 0 1.6646 -10.1789 1.1685 H 0 0 0 0 0 0 1.4199 -8.5454 1.7512 H 0 0 0 0 0 0 -0.9573 -9.3464 1.3126 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 9 16 2 0 0 0 9 10 1 0 0 0 10 12 2 0 0 0 11 13 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 14 17 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04317180 > -51.2167 > 0.000146065 > 1 > ZINC04317180-648 $$$$ ZINC04320837 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.5688 1.5233 1.6656 C 0 0 0 0 0 0 -0.2532 0.9559 1.3446 N 0 0 0 0 0 0 -0.0799 -0.1641 0.6167 C 0 0 0 0 0 0 -0.9592 -0.8694 0.1218 O 0 0 0 0 0 0 1.3497 -0.3307 0.5597 C 0 0 0 0 0 0 1.9924 -1.3440 -0.0553 C 0 0 0 0 0 0 3.4467 -1.5338 -0.1870 C 0 0 0 0 0 0 4.3560 -0.4530 -0.2383 C 0 0 0 0 0 0 5.7424 -0.6843 -0.3315 C 0 0 0 0 0 0 6.2481 -2.0060 -0.3696 C 0 0 0 0 0 0 5.3397 -3.0790 -0.3171 C 0 0 0 0 0 0 3.9539 -2.8487 -0.2262 C 0 0 0 0 0 0 7.5826 -2.3269 -0.4575 O 0 0 0 0 0 0 8.5331 -1.2620 -0.5094 C 0 0 0 0 0 0 9.9773 -1.7707 -0.5969 C 0 0 0 0 0 0 10.1857 -3.0044 -0.5644 O 0 0 0 0 0 0 1.8802 0.7130 1.2777 N 0 0 0 0 0 0 0.9176 1.5124 1.7661 C 0 0 0 0 0 0 1.1776 2.8736 2.6869 S 0 0 0 0 0 0 -1.7204 1.5523 2.7455 H 0 0 0 0 0 0 -1.6520 2.5408 1.2814 H 0 0 0 0 0 0 -2.3874 0.9439 1.2357 H 0 0 0 0 0 0 1.3867 -2.0848 -0.5610 H 0 0 0 0 0 0 4.0089 0.5681 -0.2378 H 0 0 0 0 0 0 6.4040 0.1673 -0.3781 H 0 0 0 0 0 0 5.7233 -4.0888 -0.3454 H 0 0 0 0 0 0 3.2852 -3.6955 -0.1803 H 0 0 0 0 0 0 8.3481 -0.6341 -1.3815 H 0 0 0 0 0 0 8.4542 -0.6415 0.3838 H 0 0 0 0 0 0 2.8654 0.8360 1.4564 H 0 0 0 0 0 0 10.8642 -0.8933 -0.6932 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 18 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 M CHG 1 31 -1 M END > ZINC04320837 > 27.1255 > 0.000176438 > 1 > ZINC04320837-649 $$$$ ZINC04322392 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.5324 9.4258 -1.1849 C 0 0 0 0 0 0 3.5275 7.9120 -1.1489 C 0 0 0 0 0 0 2.4003 7.2194 -0.6631 C 0 0 0 0 0 0 2.3980 5.8123 -0.6305 C 0 0 0 0 0 0 3.5245 5.0861 -1.0680 C 0 0 0 0 0 0 4.6468 5.7764 -1.5896 C 0 0 0 0 0 0 4.6427 7.1858 -1.6167 C 0 0 0 0 0 0 6.0128 4.9481 -2.2535 Cl 0 0 0 0 0 0 3.4515 3.6768 -1.0122 N 0 0 0 0 0 0 4.2029 2.8915 -0.2342 C 0 0 0 0 0 0 5.1724 3.3128 0.4018 O 0 0 0 0 0 0 3.8810 1.4116 -0.2131 C 0 0 0 0 0 0 2.5652 0.8970 0.0402 C 0 0 0 0 0 0 2.3850 -0.4897 0.2379 C 0 0 0 0 0 0 3.4609 -1.3862 0.1569 C 0 0 0 0 0 0 4.7412 -0.8958 -0.1373 C 0 0 0 0 0 0 4.9600 0.4855 -0.3285 C 0 0 0 0 0 0 6.3296 0.9125 -0.6684 N 0 3 0 0 0 0 7.2369 0.5506 0.0763 O 0 0 0 0 0 0 6.5041 1.4998 -1.7318 O 0 5 0 0 0 0 1.3255 1.7451 0.1189 C 0 0 0 0 0 0 1.1260 2.5997 -0.7724 O 0 0 0 0 0 0 4.5468 9.8143 -1.0905 H 0 0 0 0 0 0 3.1127 9.7801 -2.1265 H 0 0 0 0 0 0 2.9381 9.8342 -0.3670 H 0 0 0 0 0 0 1.5307 7.7561 -0.3128 H 0 0 0 0 0 0 1.5314 5.2799 -0.2585 H 0 0 0 0 0 0 5.5033 7.7031 -2.0127 H 0 0 0 0 0 0 2.5162 3.2603 -1.1655 H 0 0 0 0 0 0 1.3902 -0.8570 0.4525 H 0 0 0 0 0 0 3.2975 -2.4425 0.3094 H 0 0 0 0 0 0 5.5728 -1.5797 -0.2183 H 0 0 0 0 0 0 0.5080 1.5213 1.0337 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 M CHG 3 18 1 20 -1 33 -1 M END > ZINC04322392 > -26.7351 > 9.12702e-05 > 1 > ZINC04322392-650 $$$$ ZINC04324779 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.4007 3.3511 -0.9895 C 0 0 0 0 0 0 -4.0483 2.9207 0.1776 C 0 0 0 0 0 0 -3.4616 1.9140 0.9632 C 0 0 0 0 0 0 -2.2235 1.3250 0.6153 C 0 0 0 0 0 0 -1.5663 1.7449 -0.5911 C 0 0 0 0 0 0 -2.1812 2.7611 -1.3670 C 0 0 0 0 0 0 -0.3075 1.1283 -1.1720 C 0 0 0 0 0 0 -0.1711 1.0989 -2.3999 O 0 0 0 0 0 0 0.6576 0.7389 -0.3289 N 0 0 0 0 0 0 1.9294 0.1725 -0.5992 C 0 0 0 0 0 0 2.6554 0.4283 -1.7977 C 0 0 0 0 0 0 3.9294 -0.1437 -2.0112 C 0 0 0 0 0 0 4.4559 -0.9599 -0.9973 C 0 0 0 0 0 0 3.7671 -1.2007 0.1760 C 0 0 0 0 0 0 2.4975 -0.6439 0.4086 C 0 0 0 0 0 0 4.5919 -2.0756 1.0199 C 0 0 0 0 0 0 4.3282 -2.5059 2.1396 O 0 0 0 0 0 0 5.7369 -2.3275 0.3245 O 0 0 0 0 0 0 5.7637 -1.6856 -0.9496 C 0 0 0 0 0 0 -1.6969 0.2839 1.5680 C 0 0 0 0 0 0 -0.4947 0.3281 1.9116 O 0 0 0 0 0 0 -3.8437 4.1197 -1.6045 H 0 0 0 0 0 0 -4.9913 3.3544 0.4739 H 0 0 0 0 0 0 -3.9569 1.5781 1.8640 H 0 0 0 0 0 0 -1.7120 3.0855 -2.2847 H 0 0 0 0 0 0 0.3127 0.6525 0.6483 H 0 0 0 0 0 0 2.2448 1.0695 -2.5631 H 0 0 0 0 0 0 4.4758 0.0459 -2.9226 H 0 0 0 0 0 0 1.9661 -0.8399 1.3323 H 0 0 0 0 0 0 5.8326 -2.4181 -1.7541 H 0 0 0 0 0 0 6.5994 -0.9891 -1.0183 H 0 0 0 0 0 0 -2.4961 -0.5525 2.0363 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04324779 > 0.566078 > 0.000142761 > 1 > ZINC04324779-651 $$$$ ZINC04324868 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.0820 0.1533 -0.3084 C 0 0 0 0 0 0 0.1875 1.3404 0.3982 C 0 0 0 0 0 0 1.4065 1.6027 0.9050 N 0 0 0 0 0 0 2.3833 0.6721 0.7088 C 0 0 0 0 0 0 2.1146 -0.5353 -0.0218 C 0 0 0 0 0 0 0.8682 -0.7788 -0.5240 N 0 0 0 0 0 0 3.1596 -1.5736 -0.3866 C 0 0 0 0 0 0 3.1293 -2.1316 -1.4907 O 0 0 0 0 0 0 4.0398 -1.9586 0.5516 N 0 0 0 0 0 0 5.0616 -2.9061 0.3172 N 0 0 0 0 0 0 4.7269 -4.1753 -0.0028 C 0 0 0 0 0 0 3.8443 -4.9686 0.7739 C 0 0 0 0 0 0 3.5540 -6.2699 0.3247 C 0 0 0 0 0 0 4.0816 -6.8211 -0.7878 N 0 0 0 0 0 0 4.9309 -6.0623 -1.5086 C 0 0 0 0 0 0 5.2982 -4.7503 -1.1587 C 0 0 0 0 0 0 6.4266 -3.8802 -2.1422 Cl 0 0 0 0 0 0 3.1352 -4.4245 2.2572 Cl 0 0 0 0 0 0 3.7312 0.9947 1.3068 C 0 0 0 0 0 0 4.2752 2.0867 1.0368 O 0 0 0 0 0 0 -1.0648 -0.0455 -0.7086 H 0 0 0 0 0 0 -0.5808 2.0817 0.5595 H 0 0 0 0 0 0 4.1648 -1.3306 1.3670 H 0 0 0 0 0 0 5.7574 -2.5444 -0.3214 H 0 0 0 0 0 0 2.8860 -6.9019 0.8912 H 0 0 0 0 0 0 5.3463 -6.5257 -2.3914 H 0 0 0 0 0 0 4.2666 0.1472 2.0595 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC04324868 > 45.6993 > 6.17953e-05 > 1 > ZINC04324868-652 $$$$ ZINC04324889 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 9.5814 4.2593 -1.7607 C 0 0 0 0 0 0 8.5172 5.0560 -1.2742 O 0 0 0 0 0 0 7.7208 4.5485 -0.3137 C 0 0 0 0 0 0 7.9939 3.5183 0.3053 O 0 0 0 0 0 0 6.5496 5.3851 -0.0542 C 0 0 0 0 0 0 6.6239 6.7578 -0.0349 C 0 0 0 0 0 0 5.0969 7.4996 0.3668 S 0 0 0 0 0 0 4.3276 5.9418 0.4799 C 0 0 0 0 0 0 5.2165 4.9274 0.2128 C 0 0 0 0 0 0 4.8773 3.5487 0.1309 N 0 0 0 0 0 0 3.7133 2.9247 0.3647 C 0 0 0 0 0 0 2.7364 3.4952 0.8661 O 0 0 0 0 0 0 3.6666 1.4234 0.1424 C 0 0 0 0 0 0 4.2045 0.7450 -1.0058 C 0 0 0 0 0 0 4.0257 -0.5965 -1.1724 N 0 0 0 0 0 0 3.3402 -1.2561 -0.2205 C 0 0 0 0 0 0 2.8242 -0.5981 0.9113 C 0 0 0 0 0 0 2.9791 0.7283 1.0958 N 0 0 0 0 0 0 5.0017 1.4371 -2.0858 C 0 0 0 0 0 0 5.9937 2.1241 -1.7470 O 0 0 0 0 0 0 10.1061 4.7846 -2.5581 H 0 0 0 0 0 0 10.2956 4.0350 -0.9676 H 0 0 0 0 0 0 9.2021 3.3187 -2.1640 H 0 0 0 0 0 0 7.4956 7.3647 -0.2230 H 0 0 0 0 0 0 3.2719 5.8695 0.7028 H 0 0 0 0 0 0 5.5466 2.9601 -0.3907 H 0 0 0 0 0 0 3.2049 -2.3181 -0.3600 H 0 0 0 0 0 0 2.2779 -1.1391 1.6693 H 0 0 0 0 0 0 4.6668 1.2967 -3.2816 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC04324889 > 54.0493 > 4.9462e-05 > 1 > ZINC04324889-653 $$$$ ZINC04327389 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 0.0694 6.8819 0.0376 C 0 0 0 0 0 0 -1.3054 6.5996 0.0489 C 0 0 0 0 0 0 -1.7097 5.2548 0.0455 C 0 0 0 0 0 0 -0.8356 4.2342 0.0319 N 0 0 0 0 0 0 0.4895 4.4850 0.0210 C 0 0 0 0 0 0 0.9793 5.8120 0.0235 C 0 0 0 0 0 0 1.4323 3.3495 0.0061 C 0 0 0 0 0 0 2.7676 3.5144 -0.0055 N 0 0 0 0 0 0 3.3955 2.2855 -0.0178 N 0 0 0 0 0 0 2.4336 1.3677 -0.0137 C 0 0 0 0 0 0 1.1696 1.9952 0.0014 N 0 0 0 0 0 0 -0.0458 1.3666 0.0094 N 0 0 0 0 0 0 0.0304 0.0392 0.0017 C 0 0 0 0 0 0 1.2363 -0.7018 -0.0135 C 0 0 0 0 0 0 2.4436 -0.0468 -0.0213 C 0 0 0 0 0 0 -1.4315 -0.9260 0.0102 S 0 0 0 0 0 0 -2.8152 0.2608 0.0310 C 0 0 0 0 0 0 -4.2438 -0.2762 0.0427 C 0 0 0 0 0 0 -4.4110 -1.5160 0.0385 O 0 0 0 0 0 0 0.4215 7.9028 0.0398 H 0 0 0 0 0 0 -2.0406 7.3899 0.0600 H 0 0 0 0 0 0 -2.7575 4.9929 0.0539 H 0 0 0 0 0 0 2.0422 6.0048 0.0146 H 0 0 0 0 0 0 1.1934 -1.7867 -0.0188 H 0 0 0 0 0 0 3.3883 -0.5758 -0.0329 H 0 0 0 0 0 0 -2.7028 0.9003 0.9055 H 0 0 0 0 0 0 -2.7207 0.9100 -0.8385 H 0 0 0 0 0 0 -5.1594 0.5752 0.0561 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC04327389 > -15.3924 > 0.000145138 > 1 > ZINC04327389-654 $$$$ ZINC04327397 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 3.7614 -5.9340 -1.6483 C 0 0 0 0 0 0 3.1354 -4.7641 -0.8715 C 0 0 1 0 0 0 2.1952 -5.1043 -0.4371 H 0 0 0 0 0 0 4.0378 -4.3776 0.3061 C 0 0 0 0 0 0 5.2312 -4.1044 0.0484 O 0 0 0 0 0 0 2.7068 -3.4113 -2.0107 S 0 0 0 0 0 0 2.3543 -2.0552 -0.9469 C 0 0 0 0 0 0 3.4655 -1.3456 -0.4308 C 0 0 0 0 0 0 3.2683 -0.2829 0.4144 C 0 0 0 0 0 0 1.9381 0.0832 0.7200 C 0 0 0 0 0 0 1.4047 1.0398 1.4762 N 0 0 0 0 0 0 0.0358 0.9038 1.3780 N 0 0 0 0 0 0 -0.2673 -0.1192 0.5588 C 0 0 0 0 0 0 0.9138 -0.6786 0.1157 N 0 0 0 0 0 0 1.0792 -1.7396 -0.7347 N 0 0 0 0 0 0 -1.6614 -0.4986 0.2543 C 0 0 0 0 0 0 -2.7246 0.1215 0.9527 C 0 0 0 0 0 0 -4.0485 -0.2505 0.6712 C 0 0 0 0 0 0 -4.2803 -1.2330 -0.3034 C 0 0 0 0 0 0 -3.1713 -1.7995 -0.9515 C 0 0 0 0 0 0 -1.9050 -1.4390 -0.6850 N 0 0 0 0 0 0 4.6739 -5.6168 -2.1539 H 0 0 0 0 0 0 4.0245 -6.7503 -0.9752 H 0 0 0 0 0 0 3.0726 -6.3212 -2.3972 H 0 0 0 0 0 0 4.4720 -1.6994 -0.6455 H 0 0 0 0 0 0 4.0966 0.2463 0.8672 H 0 0 0 0 0 0 -2.5217 0.8709 1.7041 H 0 0 0 0 0 0 -4.8719 0.2096 1.1972 H 0 0 0 0 0 0 -5.2816 -1.5519 -0.5492 H 0 0 0 0 0 0 -3.3056 -2.5594 -1.7071 H 0 0 0 0 0 0 3.4978 -4.2708 1.4270 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 6 7 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC04327397 > 2_S_6_4_1_3 > -22.9151 > 0.000145835 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC04327397-655 $$$$ ZINC04327719 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -2.2303 4.5816 3.9940 C 0 0 0 0 0 0 -2.2553 5.2675 2.7667 C 0 0 0 0 0 0 -2.0092 4.5676 1.5709 C 0 0 0 0 0 0 -1.7223 3.1853 1.5917 C 0 0 0 0 0 0 -1.7069 2.4826 2.8288 C 0 0 0 0 0 0 -1.9571 3.2004 4.0237 C 0 0 0 0 0 0 -1.3951 0.9922 2.8903 C 0 0 0 0 0 0 -1.6657 0.3792 4.1398 O 0 0 0 0 0 0 -1.5001 2.3600 -0.0086 S 0 0 0 0 0 0 -1.4547 3.3615 -1.0877 O 0 0 0 0 0 0 -2.5866 1.3635 -0.0805 O 0 0 0 0 0 0 0.0622 1.4249 -0.0066 C 0 0 0 0 0 0 -0.0617 0.0162 -0.1060 C 0 0 0 0 0 0 1.0725 -0.8127 -0.1890 C 0 0 0 0 0 0 2.3542 -0.2389 -0.1894 C 0 0 0 0 0 0 2.4908 1.1582 -0.0969 C 0 0 0 0 0 0 1.3613 2.0045 0.0077 C 0 0 0 0 0 0 1.6046 3.4765 0.1457 C 0 0 0 0 0 0 0.8418 4.1516 0.8607 O 0 0 0 0 0 0 -2.4069 5.1168 4.9149 H 0 0 0 0 0 0 -2.4444 6.3298 2.7359 H 0 0 0 0 0 0 -2.0012 5.0903 0.6257 H 0 0 0 0 0 0 -1.9317 2.6944 4.9769 H 0 0 0 0 0 0 -1.9710 0.4548 2.1393 H 0 0 0 0 0 0 -0.3373 0.8522 2.6662 H 0 0 0 0 0 0 -1.3953 -0.5238 4.0845 H 0 0 0 0 0 0 -1.0402 -0.4373 -0.1426 H 0 0 0 0 0 0 0.9572 -1.8830 -0.2718 H 0 0 0 0 0 0 3.2340 -0.8606 -0.2654 H 0 0 0 0 0 0 3.4754 1.6058 -0.0959 H 0 0 0 0 0 0 2.6385 3.9537 -0.3714 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04327719 > 6.82337 > 0.000106423 > 1 > ZINC04327719-656 $$$$ ZINC04327903 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 0.3375 5.4738 0.2991 C 0 0 0 0 0 0 0.2919 4.1008 -0.0015 C 0 0 0 0 0 0 1.4982 3.3998 -0.1847 C 0 0 0 0 0 0 2.7069 4.1173 -0.0598 C 0 0 0 0 0 0 2.7546 5.4376 0.2231 N 0 0 0 0 0 0 1.5938 6.0932 0.4003 C 0 0 0 0 0 0 1.4756 1.9700 -0.4897 C 0 0 0 0 0 0 0.5023 1.3755 -1.1942 N 0 0 0 0 0 0 0.7743 0.0238 -1.3010 N 0 0 0 0 0 0 1.9125 -0.1973 -0.6436 C 0 0 0 0 0 0 2.3817 1.0175 -0.1032 N 0 0 0 0 0 0 3.4863 1.2175 0.6699 N 0 0 0 0 0 0 4.1890 0.1025 0.8597 C 0 0 0 0 0 0 3.8247 -1.1840 0.3893 C 0 0 0 0 0 0 2.6921 -1.3446 -0.3720 C 0 0 0 0 0 0 5.6544 0.2080 1.8223 S 0 0 0 0 0 0 6.9624 0.2986 0.5634 C 0 0 0 0 0 0 6.8377 -0.6570 -0.6184 C 0 0 0 0 0 0 6.8471 -1.8804 -0.3602 O 0 0 0 0 0 0 -0.5696 6.0394 0.4465 H 0 0 0 0 0 0 -0.6585 3.5942 -0.0868 H 0 0 0 0 0 0 3.6642 3.6425 -0.2127 H 0 0 0 0 0 0 1.6680 7.1464 0.6276 H 0 0 0 0 0 0 4.4876 -2.0267 0.5757 H 0 0 0 0 0 0 2.4085 -2.3061 -0.7797 H 0 0 0 0 0 0 6.9836 1.3164 0.1751 H 0 0 0 0 0 0 7.9244 0.1242 1.0421 H 0 0 0 0 0 0 6.6499 -0.1515 -1.7444 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 7 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 6 23 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC04327903 > -52.4389 > 0.000147426 > 1 > ZINC04327903-657 $$$$ ZINC04327907 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.4639 1.1630 1.9021 C 0 0 0 0 0 0 0.1273 1.4840 1.2120 C 0 0 1 0 0 0 -0.4480 0.5614 1.1352 H 0 0 0 0 0 0 -0.7089 2.4318 2.0806 C 0 0 0 0 0 0 -1.9358 2.2055 2.1420 O 0 0 0 0 0 0 0.4174 2.0455 -0.4942 S 0 0 0 0 0 0 -1.1015 2.8090 -0.9452 C 0 0 0 0 0 0 -1.2910 4.1488 -0.5195 C 0 0 0 0 0 0 -2.4565 4.8095 -0.8249 C 0 0 0 0 0 0 -3.4280 4.1160 -1.5818 C 0 0 0 0 0 0 -4.6274 4.4292 -2.0723 N 0 0 0 0 0 0 -5.0861 3.3189 -2.7576 N 0 0 0 0 0 0 -4.1771 2.3373 -2.6708 C 0 0 0 0 0 0 -3.1027 2.7958 -1.9548 N 0 0 0 0 0 0 -1.9520 2.1127 -1.6966 N 0 0 0 0 0 0 -4.3434 1.0213 -3.2856 C 0 0 0 0 0 0 -5.0557 0.8912 -4.4921 C 0 0 0 0 0 0 -5.1960 -0.3832 -5.0695 C 0 0 0 0 0 0 -4.6191 -1.4812 -4.4107 C 0 0 0 0 0 0 -3.9400 -1.3732 -3.2550 N 0 0 0 0 0 0 -3.8025 -0.1461 -2.7059 C 0 0 0 0 0 0 1.3017 0.8386 2.9304 H 0 0 0 0 0 0 2.1044 2.0449 1.9330 H 0 0 0 0 0 0 1.9969 0.3718 1.3775 H 0 0 0 0 0 0 -0.5450 4.6149 0.1204 H 0 0 0 0 0 0 -2.6534 5.8146 -0.4760 H 0 0 0 0 0 0 -5.4878 1.7569 -4.9730 H 0 0 0 0 0 0 -5.7353 -0.5163 -5.9946 H 0 0 0 0 0 0 -4.7081 -2.4753 -4.8232 H 0 0 0 0 0 0 -3.2672 -0.1158 -1.7690 H 0 0 0 0 0 0 -0.1306 3.4268 2.5701 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 6 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 6 7 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 20 21 1 0 0 0 21 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC04327907 > 2_S_6_4_1_3 > -48.7708 > 8.76058e-05 > 1 > 2_S_6_4_1_3 > 2_S_6_4_1_3 > ZINC04327907-658 $$$$ ZINC04332787 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 5.5799 -2.8885 4.2200 C 0 0 0 0 0 0 5.2598 -2.0805 3.0903 C 0 0 0 0 0 0 5.2373 -2.7826 1.9117 C 0 0 0 0 0 0 5.6150 -4.4658 2.1766 S 0 0 0 0 0 0 5.7988 -4.1995 3.8881 C 0 0 0 0 0 0 4.9302 -2.2702 0.5355 C 0 0 0 0 0 0 3.5429 -1.8170 0.3816 N 0 0 0 0 0 0 2.5956 -2.8859 0.0212 C 0 0 0 0 0 0 2.4170 -3.0446 -1.4976 C 0 0 0 0 0 0 1.7617 -4.3107 -1.8500 C 0 0 0 0 0 0 1.2468 -5.3131 -2.1196 N 0 0 0 0 0 0 3.1878 -0.5377 0.6697 C 0 0 0 0 0 0 3.9468 0.2651 1.2241 O 0 0 0 0 0 0 1.7858 -0.1058 0.3275 C 0 0 0 0 0 0 1.4197 0.3871 -0.9681 C 0 0 0 0 0 0 0.1434 0.8099 -1.2007 N 0 0 0 0 0 0 -0.7327 0.7560 -0.1796 C 0 0 0 0 0 0 -0.3635 0.2713 1.0900 C 0 0 0 0 0 0 0.8869 -0.1620 1.3524 N 0 0 0 0 0 0 2.3881 0.4585 -2.1385 C 0 0 0 0 0 0 3.3850 -0.2994 -2.1705 O 0 0 0 0 0 0 5.6352 -2.4806 5.2187 H 0 0 0 0 0 0 5.0574 -1.0218 3.1766 H 0 0 0 0 0 0 6.0543 -5.0238 4.5368 H 0 0 0 0 0 0 5.1428 -3.0391 -0.2078 H 0 0 0 0 0 0 5.6132 -1.4547 0.2884 H 0 0 0 0 0 0 2.9625 -3.8273 0.4319 H 0 0 0 0 0 0 1.6260 -2.7368 0.4973 H 0 0 0 0 0 0 1.8018 -2.2467 -1.9086 H 0 0 0 0 0 0 3.3766 -3.0109 -2.0137 H 0 0 0 0 0 0 -1.7372 1.0992 -0.3769 H 0 0 0 0 0 0 -1.0772 0.2322 1.8993 H 0 0 0 0 0 0 2.1389 1.2330 -3.0883 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 3 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04332787 > 51.3355 > 0.000135634 > 1 > ZINC04332787-659 $$$$ ZINC04333832 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -1.5668 5.1745 -0.9186 C 0 0 0 0 0 0 -1.4740 6.4523 -1.5049 C 0 0 0 0 0 0 -2.4934 7.3989 -1.2959 C 0 0 0 0 0 0 -3.6054 7.0646 -0.4993 C 0 0 0 0 0 0 -3.6963 5.7871 0.0859 C 0 0 0 0 0 0 -2.6793 4.8263 -0.1159 C 0 0 0 0 0 0 -2.7802 3.4926 0.4986 C 0 0 0 0 0 0 -3.7819 2.9907 1.2997 C 0 0 0 0 0 0 -3.4876 1.3484 1.8088 S 0 0 0 0 0 0 -1.9814 1.3882 0.9016 C 0 0 0 0 0 0 -1.7645 2.5514 0.2895 N 0 0 0 0 0 0 -1.0331 0.3565 0.7699 N 0 0 0 0 0 0 -1.0557 -0.8756 1.2958 C 0 0 0 0 0 0 -1.9538 -1.3209 2.0121 O 0 0 0 0 0 0 0.1487 -1.7510 0.9478 C 0 0 0 0 0 0 1.0212 -1.0021 0.1203 O 0 0 0 0 0 0 2.1901 -1.7103 -0.2764 C 0 0 0 0 0 0 3.0877 -0.8441 -1.1675 C 0 0 0 0 0 0 2.7088 0.3206 -1.4279 O 0 0 0 0 0 0 -4.5916 7.9701 -0.2927 F 0 0 0 0 0 0 -2.4030 8.6270 -1.8601 F 0 0 0 0 0 0 -0.7730 4.4598 -1.0907 H 0 0 0 0 0 0 -0.6192 6.7041 -2.1152 H 0 0 0 0 0 0 -4.5580 5.5564 0.6914 H 0 0 0 0 0 0 -4.6820 3.4829 1.6272 H 0 0 0 0 0 0 -0.2082 0.5420 0.2050 H 0 0 0 0 0 0 0.6546 -2.0533 1.8656 H 0 0 0 0 0 0 -0.1930 -2.6495 0.4323 H 0 0 0 0 0 0 2.7629 -2.0157 0.5998 H 0 0 0 0 0 0 1.9180 -2.6100 -0.8290 H 0 0 0 0 0 0 4.1457 -1.3720 -1.5735 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04333832 > -13.3765 > 7.44841e-05 > 1 > ZINC04333832-660 $$$$ ZINC04334326 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.7172 -8.2865 0.1432 C 0 0 0 0 0 0 -0.2827 -7.8127 -0.7266 C 0 0 0 0 0 0 -0.4685 -6.4267 -0.8986 C 0 0 0 0 0 0 0.3408 -5.4965 -0.2049 C 0 0 0 0 0 0 1.3411 -5.9863 0.6656 C 0 0 0 0 0 0 1.5293 -7.3720 0.8395 C 0 0 0 0 0 0 0.1548 -4.0457 -0.3774 C 0 0 0 0 0 0 0.8810 -2.9827 0.2433 C 0 0 0 0 0 0 0.3013 -1.8562 -0.2678 C 0 0 0 0 0 0 -0.6954 -2.2383 -1.1281 N 0 0 0 0 0 0 -1.3026 -1.6267 -1.6589 H 0 0 0 0 0 0 -0.7895 -3.5815 -1.1990 N 0 0 0 0 0 0 0.5969 -0.5564 -0.0219 N 0 0 0 0 0 0 1.5302 -0.0207 0.7823 C 0 0 0 0 0 0 2.3188 -0.6686 1.4705 O 0 0 0 0 0 0 1.5784 1.5100 0.8120 C 0 0 0 0 0 0 0.3414 2.3049 -0.2658 S 0 0 0 0 0 0 0.7119 4.0639 0.0412 C 0 0 0 0 0 0 -0.1125 5.1296 -0.6813 C 0 0 0 0 0 0 0.1843 6.3177 -0.4335 O 0 0 0 0 0 0 0.8606 -9.3489 0.2758 H 0 0 0 0 0 0 -0.9092 -8.5094 -1.2639 H 0 0 0 0 0 0 -1.2394 -6.0746 -1.5691 H 0 0 0 0 0 0 1.9732 -5.2991 1.2077 H 0 0 0 0 0 0 2.2979 -7.7309 1.5082 H 0 0 0 0 0 0 1.6951 -3.0420 0.9490 H 0 0 0 0 0 0 0.0518 0.1524 -0.4997 H 0 0 0 0 0 0 1.4253 1.8460 1.8377 H 0 0 0 0 0 0 2.5744 1.8355 0.5112 H 0 0 0 0 0 0 0.6117 4.2550 1.1088 H 0 0 0 0 0 0 1.7557 4.2446 -0.2118 H 0 0 0 0 0 0 -1.0143 4.7495 -1.4595 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04334326 > 3.79578 > 5.48698e-05 > 1 > ZINC04334326-661 $$$$ ZINC04334326 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.7678 -8.3158 0.2888 C 0 0 0 0 0 0 -0.0997 -7.8569 -0.7197 C 0 0 0 0 0 0 -0.2229 -6.4757 -0.9700 C 0 0 0 0 0 0 0.5182 -5.5353 -0.2168 C 0 0 0 0 0 0 1.3824 -6.0107 0.7945 C 0 0 0 0 0 0 1.5090 -7.3908 1.0471 C 0 0 0 0 0 0 0.4051 -4.0988 -0.4642 C 0 0 0 0 0 0 0.7589 -3.0234 0.3024 C 0 0 0 0 0 0 0.4001 -1.9002 -0.5022 C 0 0 0 0 0 0 -0.1255 -2.2417 -1.6667 N 0 0 0 0 0 0 -0.4488 -4.1367 -2.4130 H 0 0 0 0 0 0 -0.1154 -3.5880 -1.6343 N 0 0 0 0 0 0 0.5602 -0.5429 -0.1564 N 0 0 0 0 0 0 1.0851 -0.0003 0.9540 C 0 0 0 0 0 0 1.5383 -0.6452 1.9011 O 0 0 0 0 0 0 1.1107 1.5297 1.0198 C 0 0 0 0 0 0 0.4192 2.3711 -0.4400 S 0 0 0 0 0 0 0.6522 4.1084 0.0711 C 0 0 0 0 0 0 0.2056 5.2378 -0.8585 C 0 0 0 0 0 0 -0.3282 4.9356 -1.9474 O 0 0 0 0 0 0 0.8630 -9.3746 0.4825 H 0 0 0 0 0 0 -0.6742 -8.5640 -1.3003 H 0 0 0 0 0 0 -0.9033 -6.1459 -1.7402 H 0 0 0 0 0 0 1.9592 -5.3104 1.3813 H 0 0 0 0 0 0 2.1759 -7.7366 1.8235 H 0 0 0 0 0 0 1.2007 -3.0329 1.2873 H 0 0 0 0 0 0 0.2383 0.1321 -0.8392 H 0 0 0 0 0 0 0.5571 1.8472 1.9035 H 0 0 0 0 0 0 2.1427 1.8531 1.1557 H 0 0 0 0 0 0 0.1333 4.2575 1.0169 H 0 0 0 0 0 0 1.7115 4.2655 0.2697 H 0 0 0 0 0 0 0.4124 6.4002 -0.4478 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 26 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04334326 > -2.98619 > 0.000161374 > 1 > ZINC04334326-662 $$$$ ZINC04334511 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 0.0455 -0.0549 0.4312 C 0 0 0 0 0 0 0.9364 -1.0488 -0.0108 C 0 0 0 0 0 0 2.3356 -0.8492 0.0616 C 0 0 0 0 0 0 2.8426 0.3683 0.5952 C 0 0 0 0 0 0 1.9364 1.3610 1.0367 C 0 0 0 0 0 0 0.5473 1.1485 0.9563 C 0 0 0 0 0 0 2.3818 2.5414 1.5353 F 0 0 0 0 0 0 4.2730 0.6613 0.6599 C 0 0 0 0 0 0 5.4039 0.9132 0.7053 N 0 0 0 0 0 0 3.2102 -1.8932 -0.3386 N 0 0 0 0 0 0 3.1486 -2.6344 -1.4529 C 0 0 0 0 0 0 2.2788 -2.4981 -2.3172 O 0 0 0 0 0 0 4.2328 -3.7001 -1.6233 C 0 0 0 0 0 0 5.9285 -3.0358 -1.5350 S 0 0 0 0 0 0 6.5605 -3.8601 -0.0292 C 0 0 0 0 0 0 5.8315 -3.6581 1.3001 C 0 0 0 0 0 0 5.0017 -2.7237 1.3695 O 0 0 0 0 0 0 -1.0197 -0.2210 0.3706 H 0 0 0 0 0 0 0.5422 -1.9767 -0.4010 H 0 0 0 0 0 0 -0.1299 1.9165 1.2984 H 0 0 0 0 0 0 3.9956 -2.1254 0.3050 H 0 0 0 0 0 0 4.0887 -4.4746 -0.8700 H 0 0 0 0 0 0 4.1043 -4.1806 -2.5928 H 0 0 0 0 0 0 6.6031 -4.9315 -0.2216 H 0 0 0 0 0 0 7.5891 -3.5356 0.1224 H 0 0 0 0 0 0 6.0697 -4.4806 2.2069 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 20 1 0 0 0 8 9 3 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 22 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC04334511 > 1.21024 > 8.48346e-05 > 1 > ZINC04334511-663 $$$$ ZINC04334514 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 7.8127 -1.5434 -0.6214 C 0 0 0 0 0 0 6.4998 -1.0425 -0.6662 C 0 0 0 0 0 0 5.4135 -1.8375 -0.2433 C 0 0 0 0 0 0 5.6406 -3.1773 0.1851 C 0 0 0 0 0 0 6.9667 -3.6686 0.2276 C 0 0 0 0 0 0 8.0452 -2.8533 -0.1662 C 0 0 0 0 0 0 7.2267 -4.9370 0.6326 F 0 0 0 0 0 0 4.5544 -4.0869 0.5401 C 0 0 0 0 0 0 3.6960 -4.8164 0.8164 N 0 0 0 0 0 0 4.1328 -1.2375 -0.3266 N 0 0 0 0 0 0 3.3804 -0.8755 0.7218 C 0 0 0 0 0 0 3.6013 -1.3089 1.8577 O 0 0 0 0 0 0 2.1498 -0.0302 0.4518 C 0 0 0 0 0 0 2.1300 1.1283 -0.3984 C 0 0 0 0 0 0 1.0096 1.8962 -0.5092 N 0 0 0 0 0 0 -0.0721 1.5210 0.1995 C 0 0 0 0 0 0 -0.0598 0.3798 1.0237 C 0 0 0 0 0 0 1.0383 -0.3915 1.1559 N 0 0 0 0 0 0 3.3166 1.5664 -1.2230 C 0 0 0 0 0 0 3.8572 0.7243 -1.9790 O 0 0 0 0 0 0 8.6353 -0.9187 -0.9373 H 0 0 0 0 0 0 6.3210 -0.0333 -1.0197 H 0 0 0 0 0 0 9.0510 -3.2438 -0.1299 H 0 0 0 0 0 0 3.9785 -0.6080 -1.1360 H 0 0 0 0 0 0 -0.9563 2.1334 0.1062 H 0 0 0 0 0 0 -0.9350 0.0886 1.5851 H 0 0 0 0 0 0 3.7388 2.7374 -1.1245 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 8 9 3 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC04334514 > 56.891 > 0.000106052 > 1 > ZINC04334514-664 $$$$ ZINC04336610 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.9812 0.2349 4.6470 C 0 0 0 0 0 0 -0.1014 1.0882 4.3666 C 0 0 0 0 0 0 -0.4819 1.3190 3.0314 C 0 0 0 0 0 0 0.2099 0.6987 1.9707 C 0 0 0 0 0 0 1.3130 -0.1508 2.2462 C 0 0 0 0 0 0 1.6823 -0.3796 3.5917 C 0 0 0 0 0 0 2.0841 -0.8370 1.1240 C 0 0 0 0 0 0 3.4008 -1.2341 1.4669 O 0 0 0 0 0 0 -0.3233 1.0417 0.3169 S 0 0 0 0 0 0 -1.6152 -0.1591 0.0996 C 0 0 0 0 0 0 -2.8616 0.1752 0.6686 C 0 0 0 0 0 0 -3.9519 -0.7091 0.6045 C 0 0 0 0 0 0 -3.8189 -1.9578 -0.0375 C 0 0 0 0 0 0 -2.5767 -2.2872 -0.6199 C 0 0 0 0 0 0 -1.4663 -1.4081 -0.5810 C 0 0 0 0 0 0 -0.2047 -1.8753 -1.2695 C 0 0 0 0 0 0 0.6429 -1.0593 -1.6872 O 0 0 0 0 0 0 -4.9611 -2.8937 -0.1011 N 0 3 0 0 0 0 -6.0097 -2.5624 0.4474 O 0 0 0 0 0 0 -4.8230 -3.9572 -0.6966 O 0 5 0 0 0 0 1.2781 0.0499 5.6686 H 0 0 0 0 0 0 -0.6395 1.5648 5.1720 H 0 0 0 0 0 0 -1.3098 1.9763 2.8145 H 0 0 0 0 0 0 2.5122 -1.0342 3.8137 H 0 0 0 0 0 0 1.5329 -1.7281 0.8277 H 0 0 0 0 0 0 2.1521 -0.1864 0.2519 H 0 0 0 0 0 0 3.7330 -1.6743 0.6973 H 0 0 0 0 0 0 -2.9768 1.1238 1.1699 H 0 0 0 0 0 0 -4.8916 -0.4270 1.0548 H 0 0 0 0 0 0 -2.4630 -3.2373 -1.1237 H 0 0 0 0 0 0 -0.0423 -3.1079 -1.4136 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 7 26 1 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 3 18 1 20 -1 31 -1 M END > ZINC04336610 > 24.3767 > 0.000192506 > 1 > ZINC04336610-665 $$$$ ZINC04336632 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 3.4864 3.9687 -4.5340 C 0 0 0 0 0 0 2.3624 3.7258 -3.7262 C 0 0 0 0 0 0 2.5281 3.5137 -2.3462 C 0 0 0 0 0 0 3.8121 3.5356 -1.7624 C 0 0 0 0 0 0 4.9560 3.7935 -2.5705 C 0 0 0 0 0 0 4.7710 4.0047 -3.9588 C 0 0 0 0 0 0 6.3594 3.8578 -1.9773 C 0 0 0 0 0 0 7.3942 4.1255 -2.9084 O 0 0 0 0 0 0 3.8723 3.2254 0.0611 S 0 0 2 0 0 0 5.3287 3.3372 0.5289 O 0 0 0 0 0 0 3.5122 1.4262 -0.0334 C 0 0 0 0 0 0 4.6003 0.5907 -0.3652 C 0 0 0 0 0 0 4.4253 -0.8010 -0.4655 C 0 0 0 0 0 0 3.1591 -1.3632 -0.2297 C 0 0 0 0 0 0 2.0740 -0.5353 0.1079 C 0 0 0 0 0 0 2.2240 0.8686 0.2156 C 0 0 0 0 0 0 1.0104 1.6883 0.5848 C 0 0 0 0 0 0 1.0907 2.9299 0.6932 O 0 0 0 0 0 0 2.9449 -3.0715 -0.3536 Cl 0 0 0 0 0 0 3.3644 4.1318 -5.5944 H 0 0 0 0 0 0 1.3718 3.7000 -4.1561 H 0 0 0 0 0 0 1.6611 3.3306 -1.7259 H 0 0 0 0 0 0 5.6186 4.2001 -4.5983 H 0 0 0 0 0 0 6.3854 4.6397 -1.2176 H 0 0 0 0 0 0 6.5886 2.9082 -1.4948 H 0 0 0 0 0 0 8.2051 4.1608 -2.4258 H 0 0 0 0 0 0 5.5720 1.0261 -0.5388 H 0 0 0 0 0 0 5.2594 -1.4362 -0.7209 H 0 0 0 0 0 0 1.1056 -0.9791 0.2900 H 0 0 0 0 0 0 -0.0729 1.0904 0.7607 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 7 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04336632 > 9_S_10_11_4 > -13.8056 > 0.000113643 > 1 > 9_S_10_11_4 > 9_S_10_11_4 > ZINC04336632-666 $$$$ ZINC04338436 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -0.0145 0.1496 -0.1582 C 0 0 0 0 0 0 0.0574 1.5444 -0.3373 C 0 0 0 0 0 0 1.3067 2.1950 -0.3194 C 0 0 0 0 0 0 2.4907 1.4527 -0.1153 C 0 0 0 0 0 0 2.4146 0.0525 0.0553 C 0 0 0 0 0 0 1.1640 -0.5961 0.0360 C 0 0 0 0 0 0 3.8002 2.1277 -0.1082 C 0 0 0 0 0 0 4.1106 3.3464 -0.5777 C 0 0 0 0 0 0 5.4268 3.6045 -0.2902 N 0 0 0 0 0 0 5.9451 2.5279 0.4081 C 0 0 0 0 0 0 4.9249 1.6092 0.5126 N 0 0 0 0 0 0 4.9556 0.7503 1.0333 H 0 0 0 0 0 0 7.1535 2.4662 0.8586 N 0 0 0 0 0 0 7.9592 3.6004 0.5921 C 0 0 0 0 0 0 9.1287 3.6472 0.9661 O 0 0 0 0 0 0 7.3524 4.7881 -0.1744 C 0 0 0 0 0 0 6.1096 4.7205 -0.5721 N 0 0 0 0 0 0 8.1986 6.0101 -0.4534 C 0 0 0 0 0 0 7.4397 7.1375 -1.2010 C 0 0 0 0 0 0 8.3075 8.3637 -1.4671 C 0 0 0 0 0 0 9.5046 8.3342 -1.1107 O 0 0 0 0 0 0 -0.9735 -0.3483 -0.1738 H 0 0 0 0 0 0 -0.8461 2.1173 -0.4891 H 0 0 0 0 0 0 1.3443 3.2662 -0.4554 H 0 0 0 0 0 0 3.3097 -0.5361 0.1900 H 0 0 0 0 0 0 1.1094 -1.6673 0.1656 H 0 0 0 0 0 0 3.5173 4.0903 -1.0891 H 0 0 0 0 0 0 8.5870 6.3991 0.4886 H 0 0 0 0 0 0 9.0734 5.7141 -1.0336 H 0 0 0 0 0 0 7.0729 6.7839 -2.1642 H 0 0 0 0 0 0 6.5757 7.4686 -0.6255 H 0 0 0 0 0 0 7.7403 9.3209 -2.0341 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 13 2 0 0 0 11 12 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04338436 > 21.6864 > 5.30559e-05 > 1 > ZINC04338436-667 $$$$ ZINC04342782 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -6.5850 3.1381 -0.1984 C 0 0 0 0 0 0 -6.3463 2.0418 -1.0495 C 0 0 0 0 0 0 -5.1024 1.3815 -1.0175 C 0 0 0 0 0 0 -4.0891 1.8127 -0.1343 C 0 0 0 0 0 0 -4.3341 2.9140 0.7151 C 0 0 0 0 0 0 -5.5776 3.5746 0.6834 C 0 0 0 0 0 0 -2.7458 1.0874 -0.0936 C 0 0 1 0 0 0 -2.7684 0.3975 -0.9366 H 0 0 0 0 0 0 -1.5710 2.0819 -0.3043 C 0 0 0 0 0 0 -0.3433 1.4891 -0.9975 C 0 0 0 0 0 0 -0.4657 0.3875 -1.5778 O 0 0 0 0 0 0 -2.6704 0.2364 1.1990 C 0 0 0 0 0 0 -1.4377 -0.4992 1.4508 N 0 0 0 0 0 0 -0.8580 -1.5337 0.8226 C 0 0 0 0 0 0 0.1567 -2.0082 1.5376 N 0 0 0 0 0 0 0.1959 -1.1854 2.6460 N 0 0 0 0 0 0 -0.7594 -0.3028 2.6119 N 0 0 0 0 0 0 -1.4532 -2.2529 -0.7267 S 0 0 0 0 0 0 -7.5371 3.6468 -0.2257 H 0 0 0 0 0 0 -7.1141 1.7079 -1.7314 H 0 0 0 0 0 0 -4.9254 0.5447 -1.6782 H 0 0 0 0 0 0 -3.5618 3.2568 1.3889 H 0 0 0 0 0 0 -5.7537 4.4188 1.3333 H 0 0 0 0 0 0 -1.2731 2.5490 0.6338 H 0 0 0 0 0 0 -1.8919 2.8879 -0.9638 H 0 0 0 0 0 0 -2.8493 0.8825 2.0589 H 0 0 0 0 0 0 -3.4832 -0.4895 1.1973 H 0 0 0 0 0 0 -1.0331 -1.1564 -1.4094 H 0 0 0 0 0 0 0.7028 2.1641 -0.9437 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 12 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC04342782 > 7_R_12_4_9_8 > -21.7039 > 9.54117e-05 > 1 > 7_R_12_4_9_8 > 7_R_12_4_9_8 > ZINC04342782-668 $$$$ ZINC04342904 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.3326 8.3859 -3.3159 C 0 0 0 0 0 0 -4.6756 8.2907 -2.8857 C 0 0 0 0 0 0 -5.1640 7.1182 -2.2601 C 0 0 0 0 0 0 -4.2781 6.0206 -2.1350 C 0 0 0 0 0 0 -2.9445 6.1281 -2.5383 C 0 0 0 0 0 0 -2.4477 7.3052 -3.1245 C 0 0 0 0 0 0 -2.2197 5.0258 -2.2894 N 0 0 0 0 0 0 -3.0665 4.0487 -1.6034 C 0 0 2 0 0 0 -3.0698 3.1114 -2.1600 H 0 0 0 0 0 0 -4.4774 4.6495 -1.6392 C 0 0 0 0 0 0 -5.5051 4.0080 -1.4311 O 0 0 0 0 0 0 -2.6099 3.8089 -0.1530 C 0 0 0 0 0 0 -1.2643 3.1012 -0.0382 C 0 0 0 0 0 0 -0.0761 3.8654 -0.0407 C 0 0 0 0 0 0 1.1781 3.2365 0.0697 C 0 0 0 0 0 0 1.2587 1.8359 0.1774 C 0 0 0 0 0 0 0.0800 1.0666 0.1673 C 0 0 0 0 0 0 -1.1786 1.6905 0.0572 C 0 0 0 0 0 0 -2.5885 0.6918 0.0317 Cl 0 0 0 0 0 0 -0.1299 5.2127 -0.1697 F 0 0 0 0 0 0 -6.5569 7.1158 -1.7039 C 0 0 0 0 0 0 -6.7768 6.5157 -0.6311 O 0 0 0 0 0 0 -2.9838 9.2980 -3.7752 H 0 0 0 0 0 0 -5.3473 9.1304 -3.0002 H 0 0 0 0 0 0 -1.4176 7.3794 -3.4376 H 0 0 0 0 0 0 -1.3263 5.2141 -1.8553 H 0 0 0 0 0 0 -3.3696 3.2346 0.3790 H 0 0 0 0 0 0 -2.5619 4.7585 0.3831 H 0 0 0 0 0 0 2.0766 3.8357 0.0661 H 0 0 0 0 0 0 2.2209 1.3527 0.2601 H 0 0 0 0 0 0 0.1362 -0.0097 0.2408 H 0 0 0 0 0 0 -7.4215 7.8061 -2.2885 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04342904 > 8_S_7_10_12_9 > 18.2672 > 8.15947e-05 > 1 > 8_S_7_10_12_9 > 8_S_7_10_12_9 > ZINC04342904-669 $$$$ ZINC04343465 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 3.0203 2.2385 -2.6583 C 0 0 0 0 0 0 3.4665 2.2275 -1.2709 N 0 0 2 0 0 0 2.5565 1.4478 -0.0533 S 0 0 0 0 0 0 3.2715 1.5846 1.2228 O 0 0 0 0 0 0 2.2586 0.1022 -0.5736 O 0 0 0 0 0 0 0.9882 2.3390 0.0927 C 0 0 0 0 0 0 -0.1605 1.5162 0.0883 C 0 0 0 0 0 0 -1.4380 2.0571 0.3060 C 0 0 0 0 0 0 -1.5836 3.4322 0.5500 C 0 0 0 0 0 0 -0.4494 4.2631 0.5514 C 0 0 0 0 0 0 0.8367 3.7419 0.2875 C 0 0 0 0 0 0 2.1749 4.8992 0.2764 S 0 0 0 0 0 0 2.1844 5.5304 -1.4003 C 0 0 0 0 0 0 0.9471 5.9274 -1.9637 C 0 0 0 0 0 0 0.8674 6.4790 -3.2544 C 0 0 0 0 0 0 2.0377 6.6639 -4.0044 C 0 0 0 0 0 0 3.2771 6.2953 -3.4540 C 0 0 0 0 0 0 3.3801 5.7247 -2.1622 C 0 0 0 0 0 0 4.7664 5.3569 -1.6880 C 0 0 0 0 0 0 4.9170 4.4283 -0.8658 O 0 0 0 0 0 0 -2.8258 1.0331 0.3007 Cl 0 0 0 0 0 0 2.8358 1.2214 -3.0034 H 0 0 0 0 0 0 2.1079 2.8253 -2.7569 H 0 0 0 0 0 0 3.7922 2.6900 -3.2824 H 0 0 0 0 0 0 3.9802 3.0881 -0.9587 H 0 0 0 0 0 0 -0.0595 0.4514 -0.0559 H 0 0 0 0 0 0 -2.5622 3.8483 0.7390 H 0 0 0 0 0 0 -0.5633 5.3190 0.7486 H 0 0 0 0 0 0 0.0338 5.8357 -1.4043 H 0 0 0 0 0 0 -0.0881 6.7741 -3.6607 H 0 0 0 0 0 0 1.9952 7.0955 -4.9934 H 0 0 0 0 0 0 4.1801 6.4457 -4.0296 H 0 0 0 0 0 0 5.7426 5.9438 -2.2067 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 4 2 0 0 0 3 5 2 0 0 0 3 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04343465 > 6.61438 > 4.32576e-05 > 1 > 2_R_3_1_25 > 2_R_3_1_25 > ZINC04343465-670 $$$$ ZINC04343467 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.0324 8.2054 0.2650 C 0 0 0 0 0 0 -0.4053 6.7729 0.4880 C 0 0 0 0 0 0 0.3950 5.8983 1.2462 C 0 0 0 0 0 0 -0.0178 4.5703 1.4580 C 0 0 0 0 0 0 -1.2292 4.0881 0.9173 C 0 0 0 0 0 0 -2.0481 4.9776 0.1666 C 0 0 0 0 0 0 -1.6244 6.3082 -0.0449 C 0 0 0 0 0 0 -3.6436 4.5405 -0.5717 S 0 0 0 0 0 0 -4.6483 4.4020 0.4904 O 0 0 0 0 0 0 -3.8910 5.4433 -1.7066 O 0 0 0 0 0 0 -3.4315 2.9982 -1.2589 N 0 0 0 0 0 0 -1.6685 2.3938 1.2128 S 0 0 0 0 0 0 -0.2453 1.5370 0.5715 C 0 0 0 0 0 0 -0.2201 1.3529 -0.8295 C 0 0 0 0 0 0 0.8311 0.6652 -1.4594 C 0 0 0 0 0 0 1.8763 0.1405 -0.6848 C 0 0 0 0 0 0 1.8609 0.3112 0.7112 C 0 0 0 0 0 0 0.8186 1.0084 1.3719 C 0 0 0 0 0 0 0.9233 1.1309 2.8798 C 0 0 0 0 0 0 0.2733 1.9965 3.5026 O 0 0 0 0 0 0 -0.3817 8.6018 -0.6625 H 0 0 0 0 0 0 -0.3060 8.8331 1.0898 H 0 0 0 0 0 0 1.1191 8.2730 0.2054 H 0 0 0 0 0 0 1.3266 6.2337 1.6794 H 0 0 0 0 0 0 0.6044 3.9164 2.0515 H 0 0 0 0 0 0 -2.2551 6.9754 -0.6136 H 0 0 0 0 0 0 -3.1715 2.3574 -0.5044 H 0 0 0 0 0 0 -2.7293 3.0469 -1.9897 H 0 0 0 0 0 0 -1.0236 1.7371 -1.4344 H 0 0 0 0 0 0 0.8312 0.5335 -2.5308 H 0 0 0 0 0 0 2.6893 -0.3962 -1.1508 H 0 0 0 0 0 0 2.6700 -0.0985 1.2999 H 0 0 0 0 0 0 1.7277 0.3771 3.4749 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 12 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 27 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04343467 > 21.6148 > 0.000144668 > 1 > ZINC04343467-671 $$$$ ZINC04343472 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.2804 7.1315 -3.6414 C 0 0 0 0 0 0 1.5770 7.5223 -2.4908 C 0 0 0 0 0 0 1.5982 6.6990 -1.3514 C 0 0 0 0 0 0 2.3065 5.4773 -1.3441 C 0 0 0 0 0 0 3.0137 5.0626 -2.5162 C 0 0 0 0 0 0 2.9911 5.9170 -3.6451 C 0 0 0 0 0 0 3.7868 3.7698 -2.6480 C 0 0 0 0 0 0 3.4771 2.7672 -1.9676 O 0 0 0 0 0 0 2.2858 4.5880 0.1959 S 0 0 0 0 0 0 1.1794 3.2456 -0.1561 C 0 0 0 0 0 0 -0.0386 3.5431 -0.8085 C 0 0 0 0 0 0 -0.9422 2.5212 -1.1513 C 0 0 0 0 0 0 -0.6402 1.1838 -0.8423 C 0 0 0 0 0 0 0.5630 0.8748 -0.1802 C 0 0 0 0 0 0 1.4748 1.8925 0.1774 C 0 0 0 0 0 0 2.9583 1.3392 1.0620 S 0 0 0 0 0 0 3.5676 2.3967 1.8810 O 0 0 0 0 0 0 2.6306 0.0553 1.7049 O 0 0 0 0 0 0 4.0429 0.9586 -0.1849 N 0 0 0 0 0 0 -2.4245 2.9077 -1.9457 Cl 0 0 0 0 0 0 2.2813 7.7567 -4.5218 H 0 0 0 0 0 0 1.0332 8.4546 -2.4766 H 0 0 0 0 0 0 1.0752 7.0115 -0.4604 H 0 0 0 0 0 0 3.5302 5.6181 -4.5334 H 0 0 0 0 0 0 -0.2785 4.5630 -1.0644 H 0 0 0 0 0 0 -1.3272 0.3963 -1.1136 H 0 0 0 0 0 0 0.8009 -0.1519 0.0538 H 0 0 0 0 0 0 3.8562 1.6485 -0.9582 H 0 0 0 0 0 0 4.9780 1.1844 0.1326 H 0 0 0 0 0 0 4.7032 3.7076 -3.4963 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC04343472 > 0.370211 > 0.000181891 > 1 > ZINC04343472-672 $$$$ ZINC04343546 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.8235 -0.8265 -0.7944 C 0 0 0 0 0 0 2.9140 -1.9103 -0.8068 C 0 0 0 0 0 0 1.5615 -1.7183 -0.4503 C 0 0 0 0 0 0 1.1348 -0.4244 -0.0961 C 0 0 0 0 0 0 2.0379 0.6344 -0.0755 C 0 0 0 0 0 0 3.3903 0.4646 -0.4209 C 0 0 0 0 0 0 1.3569 1.9005 0.3498 C 0 0 0 0 0 0 -0.0882 1.4096 0.5719 C 0 0 0 0 0 0 -0.0957 -0.0175 0.2583 N 0 0 0 0 0 0 -1.6018 -0.8799 0.1609 S 0 0 0 0 0 0 -1.4137 -2.1079 0.9467 O 0 0 0 0 0 0 -2.6352 0.1037 0.5265 O 0 0 0 0 0 0 -1.7456 -1.2595 -1.5870 C 0 0 0 0 0 0 -2.2041 -0.2588 -2.4615 C 0 0 0 0 0 0 -2.2882 -0.5307 -3.8396 C 0 0 0 0 0 0 -1.9067 -1.7894 -4.3496 C 0 0 0 0 0 0 -1.4404 -2.8042 -3.4680 C 0 0 0 0 0 0 -1.3800 -2.5235 -2.0814 C 0 0 0 0 0 0 -0.9917 -4.1623 -3.9433 C 0 0 0 0 0 0 -1.1365 -4.4942 -5.1384 O 0 0 0 0 0 0 -1.9979 -1.9632 -5.6906 F 0 0 0 0 0 0 4.8541 -0.9915 -1.0729 H 0 0 0 0 0 0 3.2478 -2.8971 -1.0946 H 0 0 0 0 0 0 0.8817 -2.5575 -0.4527 H 0 0 0 0 0 0 4.0783 1.2965 -0.4058 H 0 0 0 0 0 0 1.4186 2.6535 -0.4360 H 0 0 0 0 0 0 1.8030 2.2910 1.2647 H 0 0 0 0 0 0 -0.7901 1.9375 -0.0746 H 0 0 0 0 0 0 -0.4089 1.5539 1.6043 H 0 0 0 0 0 0 -2.4840 0.7067 -2.0691 H 0 0 0 0 0 0 -2.6378 0.2275 -4.5231 H 0 0 0 0 0 0 -1.0385 -3.2860 -1.3963 H 0 0 0 0 0 0 -0.4740 -4.9327 -3.1023 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 2 0 0 0 10 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04343546 > 15.5392 > 8.51008e-05 > 1 > ZINC04343546-673 $$$$ ZINC04343572 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -3.3970 1.8824 1.8753 C 0 0 0 0 0 0 -4.0521 1.5435 0.6747 C 0 0 0 0 0 0 -3.6930 2.1820 -0.5288 C 0 0 0 0 0 0 -2.6786 3.1601 -0.5287 C 0 0 0 0 0 0 -2.0288 3.5054 0.6720 C 0 0 0 0 0 0 -2.3857 2.8633 1.8736 C 0 0 0 0 0 0 -2.1910 3.9392 -2.0347 S 0 0 0 0 0 0 -1.8194 2.5776 -3.1933 C 0 0 0 0 0 0 -0.7829 1.5667 -2.6924 C 0 0 0 0 0 0 -0.7980 0.4257 -3.1494 O 0 0 0 0 0 0 0.0901 2.0179 -1.7820 N 0 0 0 0 0 0 1.0943 1.3127 -1.0953 C 0 0 0 0 0 0 1.7535 1.9542 -0.1317 N 0 0 0 0 0 0 2.7354 1.1499 0.4719 C 0 0 0 0 0 0 2.7607 -0.1236 -0.0526 C 0 0 0 0 0 0 1.6023 -0.3553 -1.3336 S 0 0 0 0 0 0 3.5586 1.7240 1.6059 C 0 0 0 0 0 0 4.9765 1.1357 1.6601 C 0 0 0 0 0 0 5.0949 -0.0638 2.0014 O 0 0 0 0 0 0 -3.6632 1.3850 2.7970 H 0 0 0 0 0 0 -4.8233 0.7873 0.6752 H 0 0 0 0 0 0 -4.1929 1.9144 -1.4475 H 0 0 0 0 0 0 -1.2429 4.2470 0.6727 H 0 0 0 0 0 0 -1.8733 3.1162 2.7907 H 0 0 0 0 0 0 -1.4610 3.0016 -4.1311 H 0 0 0 0 0 0 -2.7430 2.0461 -3.4222 H 0 0 0 0 0 0 -0.0249 2.9758 -1.4927 H 0 0 0 0 0 0 3.4235 -0.9226 0.2557 H 0 0 0 0 0 0 3.6385 2.8069 1.5154 H 0 0 0 0 0 0 3.0777 1.5245 2.5620 H 0 0 0 0 0 0 5.9281 1.9083 1.4098 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04343572 > -2.08893 > 6.82269e-05 > 1 > ZINC04343572-674 $$$$ ZINC04347572 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.8260 3.8830 2.9592 C 0 0 0 0 0 0 -1.0329 3.3414 4.2388 C 0 0 0 0 0 0 -2.0465 2.3788 4.3940 C 0 0 0 0 0 0 -2.8010 1.9032 3.3778 N 0 0 0 0 0 0 -2.5833 2.4353 2.1585 C 0 0 0 0 0 0 -1.6026 3.4040 1.8882 C 0 0 0 0 0 0 -1.4362 3.9515 0.4816 C 0 0 0 0 0 0 -0.8077 3.0215 -0.2401 F 0 0 0 0 0 0 -0.6961 5.0599 0.4478 F 0 0 0 0 0 0 -2.6153 4.1876 -0.0932 F 0 0 0 0 0 0 -2.5134 1.8381 6.0507 S 0 0 0 0 0 0 -2.8058 0.3942 6.0204 O 0 0 0 0 0 0 -1.5194 2.3416 7.0152 O 0 0 0 0 0 0 -4.0975 2.7202 6.3381 C 0 0 0 0 0 0 -3.8935 4.1932 6.2364 C 0 0 0 0 0 0 -3.7931 5.2236 7.1300 C 0 0 0 0 0 0 -3.5395 6.3902 6.3519 C 0 0 0 0 0 0 -3.4988 5.9945 5.0435 C 0 0 0 0 0 0 -3.7586 4.6601 4.9675 O 0 0 0 0 0 0 -3.2094 6.7552 3.8086 C 0 0 0 0 0 0 -3.0200 7.9880 3.9021 O 0 0 0 0 0 0 -0.0950 4.6637 2.8095 H 0 0 0 0 0 0 -0.5017 3.7145 5.1015 H 0 0 0 0 0 0 -3.2071 2.0562 1.3626 H 0 0 0 0 0 0 -4.7855 2.3804 5.5664 H 0 0 0 0 0 0 -4.4719 2.4279 7.3131 H 0 0 0 0 0 0 -3.8634 5.1515 8.2048 H 0 0 0 0 0 0 -3.3731 7.4056 6.6790 H 0 0 0 0 0 0 -3.1345 6.1350 2.7231 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC04347572 > -27.4619 > 0.000125069 > 1 > ZINC04347572-675 $$$$ ZINC04350102 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -4.7298 -0.5186 -0.0786 C 0 0 0 0 0 0 -5.4396 0.4351 0.8625 C 0 0 0 0 0 0 -6.7517 0.1173 1.2775 C 0 0 0 0 0 0 -7.4689 0.9833 2.1250 C 0 0 0 0 0 0 -6.8879 2.1855 2.5734 C 0 0 0 0 0 0 -5.5748 2.4945 2.1597 C 0 0 0 0 0 0 -4.8308 1.6378 1.3107 C 0 0 0 0 0 0 -3.4776 2.0595 0.9602 C 0 0 0 0 0 0 -2.9446 3.3014 0.7560 C 0 0 0 0 0 0 -1.5483 3.1213 0.5579 C 0 0 0 0 0 0 -1.3190 1.7779 0.6566 C 0 0 0 0 0 0 -2.4917 1.1163 0.8778 O 0 0 0 0 0 0 -0.1134 1.0102 0.6071 C 0 0 0 0 0 0 0.1736 -0.1838 0.0505 C 0 0 0 0 0 0 -0.6956 -0.9699 -0.8343 C 0 0 0 0 0 0 -1.7813 -0.6399 -1.2965 O 0 0 0 0 0 0 -0.1326 -2.1343 -1.1649 N 0 0 0 0 0 0 1.0883 -2.3450 -0.7113 C 0 0 0 0 0 0 1.7372 -3.3581 -0.9541 O 0 0 0 0 0 0 1.7068 -1.0410 0.2485 S 0 0 0 0 0 0 -7.6526 3.1217 3.4770 C 0 0 0 0 0 0 -7.1043 4.1866 3.8460 O 0 0 0 0 0 0 -3.9218 -1.0337 0.4402 H 0 0 0 0 0 0 -5.4124 -1.2725 -0.4699 H 0 0 0 0 0 0 -4.3161 0.0235 -0.9286 H 0 0 0 0 0 0 -7.2269 -0.7927 0.9447 H 0 0 0 0 0 0 -8.4735 0.7400 2.4387 H 0 0 0 0 0 0 -5.1442 3.4170 2.5237 H 0 0 0 0 0 0 -3.5062 4.2234 0.7803 H 0 0 0 0 0 0 -0.8049 3.8853 0.3886 H 0 0 0 0 0 0 0.6712 1.4352 1.2147 H 0 0 0 0 0 0 -0.6045 -2.7948 -1.7565 H 0 0 0 0 0 0 -8.8128 2.8085 3.8302 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04350102 > -7.65202 > 0.000167348 > 1 > ZINC04350102-676 $$$$ ZINC04351038 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 5.0777 3.4348 1.0972 C 0 0 0 0 0 0 4.5155 2.4968 2.0016 O 0 0 0 0 0 0 4.2851 1.2659 1.4416 C 0 0 0 0 0 0 5.2281 0.2625 1.7456 C 0 0 0 0 0 0 5.0988 -1.0366 1.2250 C 0 0 0 0 0 0 4.0176 -1.3523 0.3800 C 0 0 0 0 0 0 3.0618 -0.3580 0.0961 C 0 0 0 0 0 0 3.1643 0.9560 0.6126 C 0 0 0 0 0 0 2.0700 1.9431 0.2565 C 0 0 0 0 0 0 2.0675 3.0986 0.7345 O 0 0 0 0 0 0 3.8150 -2.7005 -0.1736 C 0 0 0 0 0 0 4.6636 -3.5064 -0.8619 C 0 0 0 0 0 0 6.0172 -3.1182 -1.3129 C 0 0 0 0 0 0 6.5691 -2.0400 -1.1126 O 0 0 0 0 0 0 6.7063 -4.0394 -2.0078 N 0 0 0 0 0 0 6.3039 -5.2834 -2.3551 C 0 0 0 0 0 0 7.2633 -6.3255 -3.2132 S 0 0 0 0 0 0 5.0581 -5.6140 -1.9450 N 0 0 0 0 0 0 4.2040 -4.8544 -1.2396 C 0 0 0 0 0 0 3.1086 -5.3318 -0.9447 O 0 0 0 0 0 0 6.1314 3.2136 0.9275 H 0 0 0 0 0 0 4.5730 3.4466 0.1305 H 0 0 0 0 0 0 5.0036 4.4356 1.5211 H 0 0 0 0 0 0 6.0624 0.5026 2.3861 H 0 0 0 0 0 0 5.8354 -1.7832 1.4766 H 0 0 0 0 0 0 2.2167 -0.5989 -0.5333 H 0 0 0 0 0 0 2.8393 -3.0964 0.0746 H 0 0 0 0 0 0 7.6267 -3.7563 -2.3078 H 0 0 0 0 0 0 4.7262 -6.5335 -2.1928 H 0 0 0 0 0 0 1.1731 1.5692 -0.5356 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 19 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 M CHG 1 30 -1 M END > ZINC04351038 > -13.2704 > 9.82519e-05 > 1 > ZINC04351038-677 $$$$ ZINC04351466 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 8.3909 2.9940 0.3541 C 0 0 0 0 0 0 7.5529 2.0565 -0.2753 C 0 0 0 0 0 0 6.2179 2.3853 -0.5817 C 0 0 0 0 0 0 5.7014 3.6699 -0.2523 C 0 0 0 0 0 0 6.5598 4.6008 0.3752 C 0 0 0 0 0 0 7.8930 4.2678 0.6776 C 0 0 0 0 0 0 8.9167 5.4235 1.4457 Cl 0 0 0 0 0 0 4.3071 4.0959 -0.5335 C 0 0 0 0 0 0 3.3754 3.3305 -0.9378 N 0 0 0 0 0 0 2.1454 4.0347 -1.1565 N 0 0 0 0 0 0 1.0910 3.3886 -0.7594 C 0 0 0 0 0 0 1.1387 2.1335 -0.1768 N 0 0 0 0 0 0 0.0045 1.5549 0.2185 C 0 0 0 0 0 0 -0.0199 0.4382 0.7337 O 0 0 0 0 0 0 -1.2451 2.3975 -0.0048 C 0 0 1 0 0 0 -1.6350 2.6669 0.9773 H 0 0 0 0 0 0 -0.6383 3.8921 -0.8260 S 0 0 0 0 0 0 -2.3029 1.6367 -0.8322 C 0 0 0 0 0 0 -3.6570 2.3345 -0.8233 C 0 0 0 0 0 0 -3.9704 2.9923 0.1925 O 0 0 0 0 0 0 5.4637 1.4343 -1.2069 O 0 0 0 0 0 0 9.4138 2.7369 0.5861 H 0 0 0 0 0 0 7.9348 1.0781 -0.5288 H 0 0 0 0 0 0 6.1978 5.5849 0.6358 H 0 0 0 0 0 0 4.1064 5.1593 -0.3640 H 0 0 0 0 0 0 2.0191 1.6636 -0.0691 H 0 0 0 0 0 0 -1.9715 1.5116 -1.8626 H 0 0 0 0 0 0 -2.4620 0.6381 -0.4260 H 0 0 0 0 0 0 4.5846 1.7525 -1.3916 H 0 0 0 0 0 0 -4.3690 2.1768 -1.8368 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 21 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC04351466 > 15_S_17_13_18_16 > -37.9549 > 0.000144358 > 1 > 15_S_17_13_18_16 > 15_S_17_13_18_16 > ZINC04351466-678 $$$$ ZINC04351495 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 4.0774 5.7832 -0.3580 C 0 0 0 0 0 0 4.2830 4.2822 -0.5612 C 0 0 0 0 0 0 3.3702 3.5016 -0.9990 N 0 0 0 0 0 0 2.0977 4.1124 -1.2805 N 0 0 0 0 0 0 1.0866 3.4504 -0.8059 C 0 0 0 0 0 0 1.2142 2.2586 -0.1136 N 0 0 0 0 0 0 0.1224 1.6625 0.3657 C 0 0 0 0 0 0 0.1682 0.5978 0.9805 O 0 0 0 0 0 0 -1.1743 2.4190 0.1045 C 0 0 1 0 0 0 -1.5444 2.7676 1.0691 H 0 0 0 0 0 0 -0.6691 3.8506 -0.8816 S 0 0 0 0 0 0 -2.2205 1.5318 -0.6035 C 0 0 0 0 0 0 -3.6081 2.1607 -0.6047 C 0 0 0 0 0 0 -3.9168 2.9021 0.3534 O 0 0 0 0 0 0 5.6442 3.7613 -0.2537 C 0 0 0 0 0 0 6.3033 4.1890 0.9238 C 0 0 0 0 0 0 7.5917 3.7211 1.2469 C 0 0 0 0 0 0 8.2412 2.8107 0.3946 C 0 0 0 0 0 0 7.5967 2.3653 -0.7735 C 0 0 0 0 0 0 6.3059 2.8266 -1.0976 C 0 0 0 0 0 0 5.7277 2.3479 -2.2400 O 0 0 0 0 0 0 3.4155 5.9598 0.4896 H 0 0 0 0 0 0 5.0205 6.2983 -0.1795 H 0 0 0 0 0 0 3.6315 6.2325 -1.2458 H 0 0 0 0 0 0 2.1231 1.8467 0.0022 H 0 0 0 0 0 0 -1.9204 1.3245 -1.6302 H 0 0 0 0 0 0 -2.3125 0.5703 -0.0990 H 0 0 0 0 0 0 5.8157 4.8791 1.5969 H 0 0 0 0 0 0 8.0791 4.0581 2.1506 H 0 0 0 0 0 0 9.2290 2.4472 0.6375 H 0 0 0 0 0 0 8.0905 1.6592 -1.4252 H 0 0 0 0 0 0 4.8039 2.5774 -2.2810 H 0 0 0 0 0 0 -4.3500 1.8663 -1.5649 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 21 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC04351495 > 9_S_11_7_12_10 > -30.2261 > 0.000123595 > 1 > 9_S_11_7_12_10 > 9_S_11_7_12_10 > ZINC04351495-679 $$$$ ZINC04351502 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 2.2425 4.4264 0.2771 C 0 0 0 0 0 0 0.9521 3.6324 0.4773 C 0 0 0 0 0 0 -0.1463 4.1607 0.8571 N 0 0 0 0 0 0 -0.1244 5.5872 1.0581 N 0 0 0 0 0 0 -1.1891 6.1871 0.6211 C 0 0 0 0 0 0 -2.2519 5.5199 0.0377 N 0 0 0 0 0 0 -3.2995 6.2173 -0.4013 C 0 0 0 0 0 0 -4.2705 5.6840 -0.9367 O 0 0 0 0 0 0 -3.1945 7.7209 -0.1765 C 0 0 1 0 0 0 -3.9817 8.0068 0.5218 H 0 0 0 0 0 0 -1.5858 7.9453 0.6235 S 0 0 0 0 0 0 -3.3234 8.4949 -1.5059 C 0 0 0 0 0 0 -3.4908 9.9932 -1.2914 C 0 0 0 0 0 0 -4.1103 10.3728 -0.2743 O 0 0 0 0 0 0 1.0390 2.1692 0.2316 C 0 0 0 0 0 0 0.3296 1.2667 1.0583 C 0 0 0 0 0 0 0.3935 -0.1227 0.8310 C 0 0 0 0 0 0 1.1627 -0.6268 -0.2330 C 0 0 0 0 0 0 1.8631 0.2591 -1.0715 C 0 0 0 0 0 0 1.7987 1.6485 -0.8429 C 0 0 0 0 0 0 1.2271 -1.9608 -0.4517 F 0 0 0 0 0 0 2.1681 5.0412 -0.6198 H 0 0 0 0 0 0 2.4278 5.0797 1.1301 H 0 0 0 0 0 0 3.1086 3.7728 0.1845 H 0 0 0 0 0 0 -2.2149 4.5200 -0.0521 H 0 0 0 0 0 0 -2.4559 8.3189 -2.1413 H 0 0 0 0 0 0 -4.1981 8.1581 -2.0616 H 0 0 0 0 0 0 -0.2685 1.6443 1.8762 H 0 0 0 0 0 0 -0.1496 -0.8030 1.4699 H 0 0 0 0 0 0 2.4447 -0.1306 -1.8936 H 0 0 0 0 0 0 2.3294 2.3141 -1.5081 H 0 0 0 0 0 0 -3.0088 10.7370 -2.1710 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC04351502 > 9_S_11_7_12_10 > -37.8399 > 0.000108014 > 1 > 9_S_11_7_12_10 > 9_S_11_7_12_10 > ZINC04351502-680 $$$$ ZINC04351513 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 4.1039 5.9116 -0.4021 C 0 0 0 0 0 0 4.2507 4.4544 0.0377 C 0 0 0 0 0 0 3.2636 3.7200 0.3738 N 0 0 0 0 0 0 1.9730 4.3552 0.3544 N 0 0 0 0 0 0 0.9879 3.5164 0.2562 C 0 0 0 0 0 0 1.1617 2.1448 0.1991 N 0 0 0 0 0 0 0.0951 1.3543 0.0839 C 0 0 0 0 0 0 0.1863 0.1290 0.0163 O 0 0 0 0 0 0 -1.2368 2.0941 0.0538 C 0 0 1 0 0 0 -1.7892 1.8142 0.9514 H 0 0 0 0 0 0 -0.7825 3.8437 0.1626 S 0 0 0 0 0 0 -2.0382 1.7535 -1.2210 C 0 0 0 0 0 0 -3.4771 2.2477 -1.1525 C 0 0 0 0 0 0 -4.0344 2.2743 -0.0339 O 0 0 0 0 0 0 5.6224 3.8935 0.0223 C 0 0 0 0 0 0 5.8533 2.5569 -0.3643 C 0 0 0 0 0 0 7.1671 2.0531 -0.3568 C 0 0 0 0 0 0 8.2084 2.9034 0.0475 C 0 0 0 0 0 0 8.0078 4.1780 0.4304 N 0 0 0 0 0 0 6.7433 4.6507 0.4227 C 0 0 0 0 0 0 3.8469 6.5369 0.4530 H 0 0 0 0 0 0 5.0167 6.2950 -0.8555 H 0 0 0 0 0 0 3.3148 6.0092 -1.1487 H 0 0 0 0 0 0 2.0911 1.7672 0.2396 H 0 0 0 0 0 0 -1.5570 2.1738 -2.1036 H 0 0 0 0 0 0 -2.0844 0.6747 -1.3675 H 0 0 0 0 0 0 5.0341 1.9216 -0.6702 H 0 0 0 0 0 0 7.3702 1.0346 -0.6522 H 0 0 0 0 0 0 9.2290 2.5504 0.0658 H 0 0 0 0 0 0 6.6322 5.6730 0.7539 H 0 0 0 0 0 0 -4.0049 2.5707 -2.2371 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC04351513 > 9_S_11_7_12_10 > -69.4196 > 6.76533e-05 > 1 > 9_S_11_7_12_10 > 9_S_11_7_12_10 > ZINC04351513-681 $$$$ ZINC04351526 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.2245 5.8350 -0.2905 C 0 0 0 0 0 0 4.3530 4.3525 0.0665 C 0 0 0 0 0 0 3.3547 3.6180 0.3733 N 0 0 0 0 0 0 2.0707 4.2698 0.4163 N 0 0 0 0 0 0 1.0740 3.4516 0.2724 C 0 0 0 0 0 0 1.2304 2.0865 0.1097 N 0 0 0 0 0 0 0.1524 1.3175 -0.0401 C 0 0 0 0 0 0 0.2272 0.0995 -0.2000 O 0 0 0 0 0 0 -1.1711 2.0709 0.0148 C 0 0 1 0 0 0 -1.7036 1.7342 0.9049 H 0 0 0 0 0 0 -0.6939 3.8039 0.2345 S 0 0 0 0 0 0 -2.0089 1.8287 -1.2592 C 0 0 0 0 0 0 -3.4420 2.3245 -1.1164 C 0 0 0 0 0 0 -3.9683 2.2770 0.0164 O 0 0 0 0 0 0 5.6976 3.7773 0.0195 C 0 0 0 0 0 0 6.0299 2.4553 -0.1488 C 0 0 0 0 0 0 7.4358 2.2148 -0.1191 C 0 0 0 0 0 0 8.1655 3.3564 0.0858 C 0 0 0 0 0 0 7.1339 4.7516 0.2543 S 0 0 0 0 0 0 4.1126 6.4277 0.6168 H 0 0 0 0 0 0 5.0880 6.1979 -0.8444 H 0 0 0 0 0 0 3.3579 6.0110 -0.9281 H 0 0 0 0 0 0 2.1568 1.6991 0.0994 H 0 0 0 0 0 0 -1.5481 2.3095 -2.1216 H 0 0 0 0 0 0 -2.0672 0.7638 -1.4826 H 0 0 0 0 0 0 5.3102 1.6618 -0.2921 H 0 0 0 0 0 0 7.8517 1.2251 -0.2433 H 0 0 0 0 0 0 9.2379 3.4656 0.1563 H 0 0 0 0 0 0 -3.9979 2.7231 -2.1612 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC04351526 > 9_S_11_7_12_10 > -38.5482 > 0.000202878 > 1 > 9_S_11_7_12_10 > 9_S_11_7_12_10 > ZINC04351526-682 $$$$ ZINC04356908 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 1.4738 -0.5885 -0.0995 C 0 0 0 0 0 0 2.0404 0.6328 0.3622 C 0 0 0 0 0 0 1.3311 1.6427 -0.2289 C 0 0 0 0 0 0 0.3725 1.1188 -1.0403 O 0 0 0 0 0 0 0.4598 -0.2327 -0.9422 C 0 0 0 0 0 0 1.4335 3.0661 -0.1313 C 0 0 0 0 0 0 0.5233 4.0641 -0.1683 C 0 0 0 0 0 0 -0.9341 3.9584 -0.1915 C 0 0 0 0 0 0 -1.5406 2.8819 -0.1685 O 0 0 0 0 0 0 -1.5302 5.1786 -0.2286 N 0 0 0 0 0 0 -0.7096 6.2724 -0.2393 C 0 0 0 0 0 0 -1.0017 7.9255 -0.3492 S 0 0 0 0 0 0 0.9390 5.7532 -0.1412 S 0 0 0 0 0 0 -3.0171 5.2762 -0.1538 C 0 0 1 0 0 0 -3.4401 4.2778 -0.0540 H 0 0 0 0 0 0 -3.5796 6.0120 1.1118 C 0 0 0 0 0 0 -2.9872 5.6022 2.4696 C 0 0 0 0 0 0 -1.7397 5.5958 2.6052 O 0 0 0 0 0 0 -3.6048 5.7274 -1.5004 C 0 0 0 0 0 0 -2.8777 5.6056 -2.5166 O 0 0 0 0 0 0 1.7584 -1.5958 0.1628 H 0 0 0 0 0 0 2.8546 0.7641 1.0583 H 0 0 0 0 0 0 -0.2723 -0.7736 -1.5234 H 0 0 0 0 0 0 2.4578 3.3992 -0.0896 H 0 0 0 0 0 0 -3.4682 7.0888 1.0133 H 0 0 0 0 0 0 -4.6565 5.8488 1.1523 H 0 0 0 0 0 0 -3.7905 5.3337 3.3913 O 0 5 0 0 0 0 -4.7801 6.1552 -1.5254 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 19 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 M CHG 2 27 -1 28 -1 M END > ZINC04356908 > 14_S_10_19_16_15 > -3.47593 > 0.000114473 > 1 > 14_S_10_19_16_15 > 14_S_10_19_16_15 > ZINC04356908-683 $$$$ ZINC04357111 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.0742 6.3227 -0.0067 C 0 0 0 0 0 0 3.1770 5.4500 -0.0493 C 0 0 0 0 0 0 2.9726 4.0564 -0.0617 C 0 0 0 0 0 0 1.6656 3.5165 -0.0309 C 0 0 0 0 0 0 0.5631 4.4057 0.0108 C 0 0 0 0 0 0 0.7681 5.7998 0.0231 C 0 0 0 0 0 0 1.4960 2.0315 -0.0472 C 0 0 0 0 0 0 2.4523 1.2570 -0.1181 O 0 0 0 0 0 0 0.0624 1.4790 0.0190 C 0 0 0 0 0 0 0.0475 0.0087 0.0465 N 0 0 0 0 0 0 0.1057 -0.6994 1.1926 C 0 0 0 0 0 0 0.1392 -0.1776 2.3090 O 0 0 0 0 0 0 0.0819 -2.2200 1.0109 C 0 0 1 0 0 0 -0.8775 -2.5759 1.3875 H 0 0 0 0 0 0 0.1251 -2.4525 -0.7777 S 0 0 0 0 0 0 0.0585 -0.7389 -1.0629 C 0 0 0 0 0 0 0.0093 -0.2723 -2.2031 O 0 0 0 0 0 0 1.2478 -2.9194 1.7436 C 0 0 0 0 0 0 1.1142 -4.4378 1.7208 C 0 0 0 0 0 0 -0.0153 -4.9231 1.4930 O 0 0 0 0 0 0 2.2305 7.3915 0.0035 H 0 0 0 0 0 0 4.1818 5.8463 -0.0717 H 0 0 0 0 0 0 3.8291 3.3963 -0.0936 H 0 0 0 0 0 0 -0.4524 4.0402 0.0338 H 0 0 0 0 0 0 -0.0796 6.4689 0.0560 H 0 0 0 0 0 0 -0.4997 1.8449 -0.8410 H 0 0 0 0 0 0 -0.4319 1.8753 0.9069 H 0 0 0 0 0 0 2.2056 -2.6421 1.3036 H 0 0 0 0 0 0 1.2792 -2.6163 2.7899 H 0 0 0 0 0 0 2.1580 -5.0880 1.9295 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 18 29 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04357111 > 13_S_15_11_18_14 > -45.11 > 9.05912e-05 > 1 > 13_S_15_11_18_14 > 13_S_15_11_18_14 > ZINC04357111-684 $$$$ ZINC04360886 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.5017 -2.8091 -0.0946 C 0 0 0 0 0 0 -0.1556 -2.1905 1.1227 C 0 0 0 0 0 0 -0.0221 -0.7896 1.1886 C 0 0 0 0 0 0 -0.2359 0.0045 0.0404 C 0 0 0 0 0 0 -0.5802 -0.6238 -1.1775 C 0 0 0 0 0 0 -0.7153 -2.0245 -1.2447 C 0 0 0 0 0 0 -0.0934 1.3569 0.0988 N 0 0 0 0 0 0 -1.2600 2.1706 0.1276 C 0 0 0 0 0 0 -1.1995 3.5148 0.0355 C 0 0 0 0 0 0 0.0878 4.1451 -0.0882 C 0 0 0 0 0 0 1.2437 3.4414 -0.0699 C 0 0 0 0 0 0 1.1836 1.9719 0.0082 C 0 0 0 0 0 0 2.2406 1.2279 -0.0128 N 0 0 0 0 0 0 2.5345 4.1529 -0.1583 C 0 0 0 0 0 0 3.6232 3.6553 -0.4376 O 0 0 0 0 0 0 2.4990 5.4548 0.1279 N 0 0 0 0 0 0 -2.5942 4.5375 0.1292 Cl 0 0 0 0 0 0 -2.6399 1.4478 0.3716 C 0 0 0 0 0 0 -3.4236 1.4210 -0.6040 O 0 0 0 0 0 0 -0.6145 -3.8814 -0.1430 H 0 0 0 0 0 0 -0.0023 -2.7833 2.0110 H 0 0 0 0 0 0 0.2307 -0.3095 2.1215 H 0 0 0 0 0 0 -0.7593 -0.0184 -2.0534 H 0 0 0 0 0 0 -0.9946 -2.4897 -2.1773 H 0 0 0 0 0 0 0.0740 5.2169 -0.1902 H 0 0 0 0 0 0 3.0583 1.8255 -0.1142 H 0 0 0 0 0 0 1.6365 5.8795 0.4236 H 0 0 0 0 0 0 3.3646 5.9657 0.0931 H 0 0 0 0 0 0 -2.8304 0.9914 1.5215 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 27 1 0 0 0 16 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC04360886 > 28.6129 > 0.000150515 > 1 > ZINC04360886-685 $$$$ ZINC04363569 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 2.3774 1.5367 0.0258 C 0 0 0 0 0 0 3.5666 2.2634 -0.1741 C 0 0 0 0 0 0 3.5249 3.6402 -0.5062 C 0 0 0 0 0 0 2.2652 4.2666 -0.6198 C 0 0 0 0 0 0 1.0783 3.5357 -0.4184 C 0 0 0 0 0 0 1.1203 2.1622 -0.0956 C 0 0 0 0 0 0 -0.0908 1.3465 0.1076 C 0 0 0 0 0 0 -1.2548 1.6533 0.7221 C 0 0 0 0 0 0 -1.6221 2.8404 1.4707 C 0 0 0 0 0 0 -0.9895 3.8551 1.7424 O 0 0 0 0 0 0 -2.8713 2.5927 1.8636 N 0 0 0 0 0 0 -3.3259 1.4033 1.4723 C 0 0 0 0 0 0 -4.4328 0.9322 1.7036 O 0 0 0 0 0 0 -2.3502 0.8185 0.7853 N 0 0 0 0 0 0 2.1204 6.3452 -1.1151 I 0 0 0 0 0 0 4.6460 4.4094 -0.7302 O 0 0 0 0 0 0 5.9231 3.7708 -0.6805 C 0 0 0 0 0 0 7.0604 4.7280 -1.0510 C 0 0 0 0 0 0 6.8881 5.4989 -2.0211 O 0 0 0 0 0 0 2.4423 0.4879 0.2754 H 0 0 0 0 0 0 4.5051 1.7415 -0.0690 H 0 0 0 0 0 0 0.1371 4.0504 -0.5329 H 0 0 0 0 0 0 -0.0408 0.3825 -0.3762 H 0 0 0 0 0 0 -3.4103 3.2386 2.4132 H 0 0 0 0 0 0 -2.3950 -0.0926 0.3596 H 0 0 0 0 0 0 6.1070 3.3805 0.3213 H 0 0 0 0 0 0 5.9615 2.9398 -1.3852 H 0 0 0 0 0 0 8.1136 4.6332 -0.3813 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 15 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 25 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC04363569 > 8.45832 > 0.000121857 > 1 > ZINC04363569-686 $$$$ ZINC04364019 3D Structure written by MMmdl. 35 36 0 0 1 0 999 V2000 -0.1392 1.6486 4.0924 C 0 0 0 0 0 0 0.5625 2.8161 3.6838 C 0 0 0 0 0 0 -0.2456 3.4651 2.7900 C 0 0 0 0 0 0 -1.4090 2.7721 2.6249 O 0 0 0 0 0 0 -1.3297 1.6736 3.4246 C 0 0 0 0 0 0 -0.1106 4.7246 1.9885 C 0 0 0 0 0 0 1.0370 4.6944 1.0625 N 0 0 1 0 0 0 2.4026 4.7372 1.6523 C 0 0 0 0 0 0 2.5896 5.7539 2.8041 C 0 0 0 0 0 0 4.0004 5.6937 3.3952 C 0 0 0 0 0 0 4.6736 4.6566 3.2044 O 0 0 0 0 0 0 0.8387 3.8553 -0.4403 S 0 0 0 0 0 0 1.9731 4.2068 -1.3073 O 0 0 0 0 0 0 -0.5401 4.0822 -0.9028 O 0 0 0 0 0 0 1.0099 2.1272 0.0159 C 0 0 0 0 0 0 -0.1311 1.3032 0.0865 C 0 0 0 0 0 0 0.0059 -0.0501 0.4568 C 0 0 0 0 0 0 1.2807 -0.5749 0.7501 C 0 0 0 0 0 0 2.4217 0.2483 0.6652 C 0 0 0 0 0 0 2.2877 1.6009 0.2910 C 0 0 0 0 0 0 1.4416 -2.2294 1.2096 Cl 0 0 0 0 0 0 0.1897 0.8908 4.7882 H 0 0 0 0 0 0 1.5448 3.1425 4.0000 H 0 0 0 0 0 0 -2.1898 1.0209 3.3989 H 0 0 0 0 0 0 -0.0431 5.5875 2.6484 H 0 0 0 0 0 0 -1.0222 4.8916 1.4149 H 0 0 0 0 0 0 2.6662 3.7415 2.0060 H 0 0 0 0 0 0 3.1233 4.9722 0.8676 H 0 0 0 0 0 0 2.4002 6.7685 2.4551 H 0 0 0 0 0 0 1.9174 5.5582 3.6363 H 0 0 0 0 0 0 -1.1043 1.7212 -0.1244 H 0 0 0 0 0 0 -0.8664 -0.6824 0.5247 H 0 0 0 0 0 0 3.3988 -0.1523 0.8922 H 0 0 0 0 0 0 3.1545 2.2438 0.2259 H 0 0 0 0 0 0 4.3620 6.6804 4.0692 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC04364019 > -18.9811 > 7.27548e-05 > 1 > 7_R_12_6_8 > 7_R_12_6_8 > ZINC04364019-687 $$$$ ZINC04365599 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -4.0969 6.2085 8.1774 C 0 0 0 0 0 0 -3.3882 5.7966 7.0322 C 0 0 0 0 0 0 -3.6093 4.5222 6.4718 C 0 0 0 0 0 0 -4.5543 3.6569 7.0774 C 0 0 0 0 0 0 -5.2629 4.0689 8.2228 C 0 0 0 0 0 0 -5.0365 5.3453 8.7728 C 0 0 0 0 0 0 -5.7138 5.7375 9.8594 N 0 0 0 0 0 0 -2.8619 4.1781 5.3196 N 0 0 0 0 0 0 -3.0576 3.0552 4.8132 N 0 0 0 0 0 0 -2.3138 2.7125 3.6579 C 0 0 0 0 0 0 -2.5447 1.4390 3.0932 C 0 0 0 0 0 0 -1.8408 1.0307 1.9418 C 0 0 0 0 0 0 -0.9003 1.8958 1.3525 C 0 0 0 0 0 0 -0.6628 3.1690 1.9033 C 0 0 0 0 0 0 -1.3655 3.5798 3.0550 C 0 0 0 0 0 0 -0.0120 1.3792 -0.1206 S 0 0 0 0 0 0 0.0784 -0.0824 0.0244 O 0 0 0 0 0 0 1.2710 2.0928 -0.0198 O 0 0 0 0 0 0 -3.9089 7.1889 8.5890 H 0 0 0 0 0 0 -2.6691 6.4641 6.5805 H 0 0 0 0 0 0 -4.7462 2.6733 6.6747 H 0 0 0 0 0 0 -5.9774 3.3941 8.6700 H 0 0 0 0 0 0 -5.6688 6.6948 10.1755 H 0 0 0 0 0 0 -6.4869 5.1902 10.2077 H 0 0 0 0 0 0 -3.2633 0.7681 3.5392 H 0 0 0 0 0 0 -2.0019 0.0616 1.4920 H 0 0 0 0 0 0 0.0634 3.8096 1.4241 H 0 0 0 0 0 0 -1.1632 4.5605 3.4577 H 0 0 0 0 0 0 -0.8872 1.8368 -1.2100 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC04365599 > 16.1345 > 7.40357e-05 > 1 > ZINC04365599-688 $$$$ ZINC04371295 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -0.1761 -0.2423 -0.5066 C 0 0 0 0 0 0 -0.2937 1.1319 -0.2277 C 0 0 0 0 0 0 0.7872 1.9229 -0.0972 N 0 0 0 0 0 0 2.0131 1.3472 -0.2512 C 0 0 0 0 0 0 2.1378 -0.0541 -0.5522 C 0 0 0 0 0 0 1.0237 -0.8349 -0.6703 N 0 0 0 0 0 0 3.4435 -0.7693 -0.8589 C 0 0 0 0 0 0 3.4610 -1.6767 -1.6981 O 0 0 0 0 0 0 4.5197 -0.4566 -0.1215 N 0 0 0 0 0 0 5.8437 -0.9604 -0.1962 C 0 0 0 0 0 0 6.1515 -2.2838 -0.5943 C 0 0 0 0 0 0 7.4896 -2.7220 -0.6205 C 0 0 0 0 0 0 8.5258 -1.8480 -0.2421 C 0 0 0 0 0 0 8.2254 -0.5359 0.1686 C 0 0 0 0 0 0 6.8878 -0.0957 0.1958 C 0 0 0 0 0 0 9.5018 0.5248 0.6424 Cl 0 0 0 0 0 0 7.8636 -4.3353 -1.1073 Cl 0 0 0 0 0 0 3.1948 2.2686 -0.0631 C 0 0 0 0 0 0 3.2511 3.3369 -0.7071 O 0 0 0 0 0 0 -1.0507 -0.8675 -0.6055 H 0 0 0 0 0 0 -1.2603 1.5968 -0.1039 H 0 0 0 0 0 0 4.4013 0.4389 0.3903 H 0 0 0 0 0 0 5.3711 -2.9750 -0.8771 H 0 0 0 0 0 0 9.5510 -2.1850 -0.2619 H 0 0 0 0 0 0 6.6596 0.9148 0.5122 H 0 0 0 0 0 0 4.0940 1.9258 0.7416 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 22 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 25 1 0 0 0 18 19 2 0 0 0 18 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC04371295 > 43.9265 > 0.000137306 > 1 > ZINC04371295-689 $$$$ ZINC04371298 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 8.2083 -0.4973 0.1747 C 0 0 0 0 0 0 6.8663 -0.0706 0.2020 C 0 0 0 0 0 0 5.8334 -0.9380 -0.2070 C 0 0 0 0 0 0 6.1540 -2.2517 -0.6214 C 0 0 0 0 0 0 7.4973 -2.6759 -0.6475 C 0 0 0 0 0 0 8.5335 -1.8011 -0.2566 C 0 0 0 0 0 0 9.9817 -2.2731 -0.2780 C 0 0 0 0 0 0 10.2551 -2.9122 0.8591 F 0 0 0 0 0 0 10.1896 -3.1101 -1.2958 F 0 0 0 0 0 0 10.8245 -1.2468 -0.4031 F 0 0 0 0 0 0 4.5084 -0.4448 -0.1300 N 0 0 0 0 0 0 3.4363 -0.7532 -0.8747 C 0 0 0 0 0 0 3.4537 -1.6567 -1.7187 O 0 0 0 0 0 0 2.1284 -0.0424 -0.5663 C 0 0 0 0 0 0 2.0007 1.3560 -0.2521 C 0 0 0 0 0 0 0.7735 1.9286 -0.0963 N 0 0 0 0 0 0 -0.3059 1.1373 -0.2370 C 0 0 0 0 0 0 -0.1856 -0.2340 -0.5280 C 0 0 0 0 0 0 1.0154 -0.8235 -0.6939 N 0 0 0 0 0 0 3.1800 2.2778 -0.0508 C 0 0 0 0 0 0 3.2382 3.3512 -0.6865 O 0 0 0 0 0 0 8.9880 0.1808 0.4875 H 0 0 0 0 0 0 6.6248 0.9327 0.5319 H 0 0 0 0 0 0 5.3796 -2.9445 -0.9163 H 0 0 0 0 0 0 7.7348 -3.6795 -0.9663 H 0 0 0 0 0 0 4.3868 0.4438 0.3914 H 0 0 0 0 0 0 -1.2735 1.5997 -0.1114 H 0 0 0 0 0 0 -1.0591 -0.8596 -0.6347 H 0 0 0 0 0 0 4.0738 1.9321 0.7584 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC04371298 > 47.9819 > 0.000105214 > 1 > ZINC04371298-690 $$$$ ZINC04371515 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.6495 -6.2642 -3.3727 C 0 0 0 0 0 0 4.8771 -7.4163 -3.1441 C 0 0 0 0 0 0 3.8033 -7.3648 -2.2374 C 0 0 0 0 0 0 3.5084 -6.1640 -1.5650 C 0 0 0 0 0 0 4.2735 -4.9712 -1.7763 C 0 0 0 0 0 0 5.3467 -5.0673 -2.6953 C 0 0 0 0 0 0 3.7965 -3.8556 -0.9811 C 0 0 0 0 0 0 2.7191 -4.2329 -0.2120 C 0 0 0 0 0 0 2.2257 -5.8869 -0.3998 S 0 0 0 0 0 0 4.4234 -2.4807 -0.9854 C 0 0 0 0 0 0 3.6166 -1.3829 -0.4659 N 0 0 0 0 0 0 2.3890 -0.9863 -0.8188 C 0 0 0 0 0 0 1.7629 -1.5466 -1.7237 O 0 0 0 0 0 0 1.7236 0.1017 0.0063 C 0 0 0 0 0 0 2.3833 1.2776 0.5077 C 0 0 0 0 0 0 1.6801 2.2531 1.1504 N 0 0 0 0 0 0 0.3563 2.0668 1.3052 C 0 0 0 0 0 0 -0.2893 0.9092 0.8324 C 0 0 0 0 0 0 0.3810 -0.0669 0.1882 N 0 0 0 0 0 0 3.8705 1.5145 0.3897 C 0 0 0 0 0 0 4.2845 2.5854 -0.1034 O 0 0 0 0 0 0 6.4751 -6.2949 -4.0694 H 0 0 0 0 0 0 5.1067 -8.3355 -3.6644 H 0 0 0 0 0 0 3.1981 -8.2385 -2.0503 H 0 0 0 0 0 0 5.9441 -4.1883 -2.8807 H 0 0 0 0 0 0 2.1628 -3.5970 0.4627 H 0 0 0 0 0 0 4.7083 -2.2079 -2.0022 H 0 0 0 0 0 0 5.3508 -2.4961 -0.4124 H 0 0 0 0 0 0 4.0985 -0.7211 0.1708 H 0 0 0 0 0 0 -0.1924 2.8442 1.8152 H 0 0 0 0 0 0 -1.3514 0.7695 0.9669 H 0 0 0 0 0 0 4.6516 0.6235 0.8020 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 20 21 2 0 0 0 20 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04371515 > 39.0889 > 0.000106575 > 1 > ZINC04371515-691 $$$$ ZINC04375740 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 2.2258 0.1321 1.1529 C 0 0 0 0 0 0 2.1073 0.4446 -0.2099 C 0 0 0 0 0 0 0.9420 1.0765 -0.6761 C 0 0 0 0 0 0 -0.1189 1.3993 0.1985 C 0 0 0 0 0 0 -0.0150 1.0760 1.5909 C 0 0 0 0 0 0 1.1762 0.4490 2.0345 C 0 0 0 0 0 0 -1.0777 1.3448 2.6390 C 0 0 0 0 0 0 -2.2687 1.5555 2.3198 O 0 0 0 0 0 0 -1.4945 2.2322 -0.5624 S 0 0 0 0 0 0 -2.7535 0.9803 -0.5216 C 0 0 0 0 0 0 -2.4002 -0.3481 -0.8524 C 0 0 0 0 0 0 -3.3542 -1.3822 -0.8024 C 0 0 0 0 0 0 -4.6784 -1.0982 -0.4233 C 0 0 0 0 0 0 -5.0452 0.2234 -0.1048 C 0 0 0 0 0 0 -4.0971 1.2684 -0.1568 C 0 0 0 0 0 0 -4.7160 2.9270 0.2222 S 0 0 0 0 0 0 -4.6149 3.7370 -1.0021 O 0 0 0 0 0 0 -6.0170 2.8191 0.9030 O 0 0 0 0 0 0 -3.6241 3.6000 1.3359 N 0 0 0 0 0 0 3.1169 -0.3476 1.5298 H 0 0 0 0 0 0 2.9087 0.2096 -0.8938 H 0 0 0 0 0 0 0.8589 1.3295 -1.7223 H 0 0 0 0 0 0 1.2771 0.2021 3.0823 H 0 0 0 0 0 0 -1.3844 -0.5836 -1.1297 H 0 0 0 0 0 0 -3.0632 -2.3946 -1.0406 H 0 0 0 0 0 0 -5.4116 -1.8895 -0.3705 H 0 0 0 0 0 0 -6.0611 0.4461 0.1846 H 0 0 0 0 0 0 -3.3182 2.8312 1.9710 H 0 0 0 0 0 0 -2.7662 3.8043 0.8305 H 0 0 0 0 0 0 -0.7403 1.3140 3.8427 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 1 0 0 0 19 28 1 0 0 0 19 29 1 0 0 0 M CHG 1 30 -1 M END > ZINC04375740 > 5.13374 > 7.38447e-05 > 1 > ZINC04375740-692 $$$$ ZINC04377115 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -4.1864 0.2995 -0.4359 C 0 0 0 0 0 0 -4.2681 1.7593 -0.8706 C 0 0 0 0 0 0 -3.3070 2.3837 -1.4356 N 0 0 0 0 0 0 -2.0973 1.6512 -1.6535 N 0 0 0 0 0 0 -1.1420 2.1118 -0.9123 C 0 0 0 0 0 0 0.1043 1.5350 -0.9890 N 0 0 0 0 0 0 1.0725 1.9786 -0.1851 C 0 0 0 0 0 0 2.2064 1.5017 -0.1982 O 0 0 0 0 0 0 0.6614 3.1174 0.7421 C 0 0 1 0 0 0 1.2535 3.9955 0.4823 H 0 0 0 0 0 0 -1.0712 3.4296 0.3296 S 0 0 0 0 0 0 0.8674 2.7287 2.2213 C 0 0 0 0 0 0 0.6756 3.9131 3.1579 C 0 0 0 0 0 0 1.0954 5.0275 2.7788 O 0 0 0 0 0 0 -5.5174 2.4733 -0.5188 C 0 0 0 0 0 0 -5.4225 3.6068 0.3212 C 0 0 0 0 0 0 -6.5720 4.3250 0.7014 C 0 0 0 0 0 0 -7.8364 3.9186 0.2390 C 0 0 0 0 0 0 -7.9444 2.7981 -0.6061 C 0 0 0 0 0 0 -6.7961 2.0754 -0.9901 C 0 0 0 0 0 0 -7.0081 0.7249 -2.0527 Cl 0 0 0 0 0 0 -3.3473 0.1533 0.2443 H 0 0 0 0 0 0 -5.0924 -0.0091 0.0846 H 0 0 0 0 0 0 -4.0510 -0.3439 -1.3050 H 0 0 0 0 0 0 0.2832 0.7835 -1.6298 H 0 0 0 0 0 0 0.1866 1.9282 2.5097 H 0 0 0 0 0 0 1.8798 2.3593 2.3820 H 0 0 0 0 0 0 -4.4525 3.9270 0.6801 H 0 0 0 0 0 0 -6.4769 5.1868 1.3472 H 0 0 0 0 0 0 -8.7203 4.4684 0.5280 H 0 0 0 0 0 0 -8.9139 2.4907 -0.9688 H 0 0 0 0 0 0 0.1215 3.6745 4.2514 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 M CHG 1 32 -1 M END > ZINC04377115 > 9_S_11_7_12_10 > -31.5242 > 0.000140898 > 1 > 9_S_11_7_12_10 > 9_S_11_7_12_10 > ZINC04377115-693 $$$$ ZINC04377340 3D Structure written by MMmdl. 27 27 0 0 1 0 999 V2000 -9.2293 6.0293 0.3218 C 0 0 0 0 0 0 -7.7933 5.5264 0.2184 C 0 0 0 0 0 0 -6.8890 6.3544 0.1400 O 0 0 0 0 0 0 -7.5763 4.0508 0.2212 C 0 0 0 0 0 0 -8.6562 3.1402 0.1395 C 0 0 0 0 0 0 -8.4154 1.7537 0.1208 C 0 0 0 0 0 0 -7.1007 1.2588 0.1901 C 0 0 0 0 0 0 -6.0101 2.1505 0.2895 C 0 0 0 0 0 0 -6.2570 3.5457 0.2879 C 0 0 0 0 0 0 -4.7072 1.5855 0.3451 N 0 0 0 0 0 0 -3.5669 2.1065 0.8198 C 0 0 0 0 0 0 -3.4735 3.2352 1.3026 O 0 0 0 0 0 0 -2.4953 1.1428 0.6916 C 0 0 0 0 0 0 -1.2454 1.4157 1.1024 C 0 0 0 0 0 0 -0.0807 0.4174 0.9825 C 0 0 0 0 0 0 -0.2097 -0.4641 0.1043 O 0 0 0 0 0 0 -6.8484 -0.4513 0.1507 Cl 0 0 0 0 0 0 -9.7181 5.6046 1.1979 H 0 0 0 0 0 0 -9.2374 7.1149 0.4169 H 0 0 0 0 0 0 -9.7910 5.7578 -0.5711 H 0 0 0 0 0 0 -9.6777 3.4842 0.0798 H 0 0 0 0 0 0 -9.2411 1.0613 0.0501 H 0 0 0 0 0 0 -5.4343 4.2460 0.3340 H 0 0 0 0 0 0 -4.6360 0.6174 0.0727 H 0 0 0 0 0 0 -2.6708 0.1693 0.2555 H 0 0 0 0 0 0 -1.0142 2.3730 1.5440 H 0 0 0 0 0 0 0.8441 0.5599 1.8078 O 0 5 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 17 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC04377340 > -34.079 > 0.000172489 > 1 > ZINC04377340-694 $$$$ ZINC04377440 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -10.5052 -2.4894 -0.5935 C 0 0 0 0 0 0 -9.7816 -1.2691 -0.7488 C 0 0 0 0 0 0 -8.4836 -1.3484 -0.3135 C 0 0 0 0 0 0 -8.1337 -2.9422 0.3262 S 0 0 0 0 0 0 -9.7515 -3.4868 -0.0308 C 0 0 0 0 0 0 -7.4285 -0.3097 -0.2894 C 0 0 0 0 0 0 -7.7475 0.8676 -0.4456 O 0 0 0 0 0 0 -6.1654 -0.7524 -0.1570 N 0 0 0 0 0 0 -4.9401 -0.0352 -0.0866 C 0 0 0 0 0 0 -4.8454 1.3690 0.0677 C 0 0 0 0 0 0 -3.5831 1.9916 0.1450 C 0 0 0 0 0 0 -2.3979 1.2298 0.0647 C 0 0 0 0 0 0 -2.4947 -0.1740 -0.0683 C 0 0 0 0 0 0 -3.7543 -0.7974 -0.1461 C 0 0 0 0 0 0 -1.0582 1.9040 0.1699 C 0 0 0 0 0 0 -0.9181 2.9490 0.8065 O 0 0 0 0 0 0 -0.0765 1.3162 -0.5086 N 0 0 0 0 0 0 1.3434 1.4177 -0.2422 C 0 0 0 0 0 0 1.8423 -0.0268 -0.1785 C 0 0 0 0 0 0 1.0646 -0.9138 -0.6146 O 0 0 0 0 0 0 -11.5387 -2.5865 -0.8940 H 0 0 0 0 0 0 -10.2212 -0.3758 -1.1692 H 0 0 0 0 0 0 -10.0432 -4.5012 0.2017 H 0 0 0 0 0 0 -6.0769 -1.7539 -0.1118 H 0 0 0 0 0 0 -5.7229 1.9927 0.1391 H 0 0 0 0 0 0 -3.5194 3.0632 0.2690 H 0 0 0 0 0 0 -1.6000 -0.7838 -0.1033 H 0 0 0 0 0 0 -3.7905 -1.8716 -0.2504 H 0 0 0 0 0 0 -0.2420 0.3833 -0.8830 H 0 0 0 0 0 0 1.8505 1.9499 -1.0453 H 0 0 0 0 0 0 1.5540 1.9215 0.7020 H 0 0 0 0 0 0 2.9786 -0.2214 0.2953 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04377440 > -32.0205 > 0.000111977 > 1 > ZINC04377440-695 $$$$ ZINC04377613 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 -1.9686 2.7012 -0.8848 C 0 0 0 0 0 0 -3.3020 2.6436 -0.4340 C 0 0 0 0 0 0 -3.6076 2.0311 0.7956 C 0 0 0 0 0 0 -2.5781 1.4748 1.5768 C 0 0 0 0 0 0 -1.2445 1.5313 1.1281 C 0 0 0 0 0 0 -0.9279 2.1432 -0.1033 C 0 0 0 0 0 0 0.4402 2.1552 -0.4771 N 0 0 0 0 0 0 1.0652 2.6459 -1.5599 C 0 0 0 0 0 0 0.5197 3.2218 -2.5022 O 0 0 0 0 0 0 2.5812 2.4371 -1.5568 C 0 0 0 0 0 0 2.9200 1.7549 -0.3616 O 0 0 0 0 0 0 4.3038 1.4783 -0.1970 C 0 0 0 0 0 0 4.5501 0.7414 1.1248 C 0 0 0 0 0 0 3.5582 0.4917 1.8488 O 0 0 0 0 0 0 -5.6350 1.9466 1.4750 I 0 0 0 0 0 0 -1.7693 3.1779 -1.8319 H 0 0 0 0 0 0 -4.0910 3.0707 -1.0342 H 0 0 0 0 0 0 -2.8080 1.0039 2.5208 H 0 0 0 0 0 0 -0.4604 1.1002 1.7370 H 0 0 0 0 0 0 1.1088 1.7243 0.1611 H 0 0 0 0 0 0 2.8723 1.8521 -2.4300 H 0 0 0 0 0 0 3.0842 3.4036 -1.6046 H 0 0 0 0 0 0 4.6669 0.8585 -1.0173 H 0 0 0 0 0 0 4.8782 2.4050 -0.1945 H 0 0 0 0 0 0 5.7348 0.4406 1.3858 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC04377613 > 4.37065 > 0.000107257 > 1 > ZINC04377613-696 $$$$ ZINC04377618 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.0996 3.6534 -0.7058 C 0 0 0 0 0 0 1.0458 3.1796 0.1918 C 0 0 0 0 0 0 0.9508 2.1500 0.9469 N 0 0 0 0 0 0 -0.2876 1.4328 0.9325 N 0 0 0 0 0 0 -0.0850 0.1794 0.6877 C 0 0 0 0 0 0 -1.1611 -0.6765 0.6509 N 0 0 0 0 0 0 -0.9540 -1.9646 0.3715 C 0 0 0 0 0 0 -1.8713 -2.7839 0.3394 O 0 0 0 0 0 0 0.4977 -2.3285 0.0798 C 0 0 1 0 0 0 0.5568 -2.6010 -0.9744 H 0 0 0 0 0 0 1.4080 -0.7869 0.3374 S 0 0 0 0 0 0 0.9899 -3.4823 0.9795 C 0 0 0 0 0 0 2.3187 -4.0599 0.5079 C 0 0 0 0 0 0 2.5706 -4.0287 -0.7163 O 0 0 0 0 0 0 2.3160 3.9668 0.1305 C 0 0 0 0 0 0 3.5456 3.3552 0.4610 C 0 0 0 0 0 0 4.7298 4.1050 0.4143 C 0 0 0 0 0 0 4.6530 5.4557 0.0411 C 0 0 0 0 0 0 3.3929 5.9910 -0.2666 C 0 0 0 0 0 0 2.2555 5.2740 -0.2243 N 0 0 0 0 0 0 -0.8799 4.1096 -0.0983 H 0 0 0 0 0 0 0.2348 4.3820 -1.4428 H 0 0 0 0 0 0 -0.5265 2.8182 -1.2600 H 0 0 0 0 0 0 -2.0867 -0.3468 0.8555 H 0 0 0 0 0 0 1.0906 -3.1506 2.0125 H 0 0 0 0 0 0 0.2731 -4.3030 0.9776 H 0 0 0 0 0 0 3.5740 2.3115 0.7468 H 0 0 0 0 0 0 5.6782 3.6506 0.6612 H 0 0 0 0 0 0 5.5399 6.0691 -0.0074 H 0 0 0 0 0 0 3.2950 7.0268 -0.5562 H 0 0 0 0 0 0 3.0556 -4.5490 1.3893 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC04377618 > 9_S_11_7_12_10 > -60.9829 > 0.000164694 > 1 > 9_S_11_7_12_10 > 9_S_11_7_12_10 > ZINC04377618-697 $$$$ ZINC04380593 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 6.0385 2.4361 0.2000 C 0 0 0 0 0 0 7.3889 2.0391 0.1267 C 0 0 0 0 0 0 8.3902 2.9930 -0.1308 C 0 0 0 0 0 0 8.0408 4.3433 -0.3154 C 0 0 0 0 0 0 6.6902 4.7400 -0.2421 C 0 0 0 0 0 0 5.6754 3.7912 0.0163 C 0 0 0 0 0 0 4.2627 4.2276 0.0897 C 0 0 0 0 0 0 3.2806 3.4543 0.3081 N 0 0 0 0 0 0 2.0279 4.1544 0.3256 N 0 0 0 0 0 0 0.9982 3.3756 0.1898 C 0 0 0 0 0 0 1.0967 2.0026 0.0482 N 0 0 0 0 0 0 -0.0136 1.2782 -0.0900 C 0 0 0 0 0 0 0.0091 0.0559 -0.2297 O 0 0 0 0 0 0 -1.3036 2.0884 -0.0483 C 0 0 1 0 0 0 -1.8495 1.7905 0.8474 H 0 0 0 0 0 0 -0.7525 3.8027 0.1407 S 0 0 0 0 0 0 -2.1524 1.8603 -1.3175 C 0 0 0 0 0 0 -3.5595 2.4279 -1.1845 C 0 0 0 0 0 0 -4.0871 2.4255 -0.0513 O 0 0 0 0 0 0 9.6874 2.6136 -0.2006 F 0 0 0 0 0 0 5.2783 1.6936 0.3989 H 0 0 0 0 0 0 7.6584 1.0030 0.2678 H 0 0 0 0 0 0 8.8124 5.0723 -0.5134 H 0 0 0 0 0 0 6.4363 5.7805 -0.3865 H 0 0 0 0 0 0 4.0988 5.3000 -0.0612 H 0 0 0 0 0 0 2.0045 1.5733 0.0404 H 0 0 0 0 0 0 -1.6697 2.3006 -2.1895 H 0 0 0 0 0 0 -2.2619 0.7950 -1.5187 H 0 0 0 0 0 0 -4.0945 2.8371 -2.2360 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 17 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC04380593 > 14_S_16_12_17_15 > -33.6222 > 0.00013873 > 1 > 14_S_16_12_17_15 > 14_S_16_12_17_15 > ZINC04380593-698 $$$$ ZINC04386618 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.7863 0.7775 -4.3071 C 0 0 0 0 0 0 -2.2290 1.2869 -5.5403 C 0 0 0 0 0 0 -2.3704 2.6736 -5.7553 C 0 0 0 0 0 0 -2.0556 3.5842 -4.7031 C 0 0 0 0 0 0 -1.6153 3.0494 -3.4685 C 0 0 0 0 0 0 -1.4756 1.6650 -3.2547 C 0 0 0 0 0 0 -1.0241 1.2640 -1.9690 N 0 0 0 0 0 0 -0.7848 0.0433 -1.4602 C 0 0 0 0 0 0 -0.9265 -1.0157 -2.0688 O 0 0 0 0 0 0 -0.2991 -0.0079 -0.0098 C 0 0 0 0 0 0 -0.1073 1.6118 0.8069 S 0 0 0 0 0 0 0.4476 1.2476 2.4251 C 0 0 0 0 0 0 0.7265 2.2161 3.4125 C 0 0 0 0 0 0 1.1189 1.6023 4.5028 N 0 0 0 0 0 0 1.0665 0.2884 4.1461 N 0 0 3 0 0 0 0.6572 0.0392 2.8744 N 0 0 0 0 0 0 1.3160 -0.4539 4.7862 H 0 0 0 0 0 0 -2.1601 5.0898 -4.8132 C 0 0 0 0 0 0 -2.4048 5.6421 -5.9056 O 0 0 0 0 0 0 -2.9458 3.1328 -7.3247 Cl 0 0 0 0 0 0 -1.6982 -0.2915 -4.1990 H 0 0 0 0 0 0 -2.4695 0.6045 -6.3406 H 0 0 0 0 0 0 -1.3781 3.7380 -2.6699 H 0 0 0 0 0 0 -0.8500 2.0194 -1.3202 H 0 0 0 0 0 0 -1.0016 -0.6105 0.5662 H 0 0 0 0 0 0 0.6584 -0.5284 0.0135 H 0 0 0 0 0 0 0.6537 3.2928 3.3559 H 0 0 0 0 0 0 -1.9762 5.7665 -3.7741 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 16 2 0 0 0 13 27 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC04386618 > 3.49517 > 0.000111119 > 1 > ZINC04386618-699 $$$$ ZINC04389489 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 4.7652 9.1755 -0.3316 C 0 0 0 0 0 0 4.6022 7.7913 -0.1272 C 0 0 0 0 0 0 3.3254 7.2484 0.1242 C 0 0 0 0 0 0 2.2076 8.1146 0.1462 C 0 0 0 0 0 0 2.3735 9.4979 -0.0577 C 0 0 0 0 0 0 3.6529 10.0470 -0.2970 C 0 0 0 0 0 0 3.8147 11.4959 -0.4987 C 0 0 0 0 0 0 2.8843 12.4855 -0.3156 C 0 0 0 0 0 0 3.5992 14.0035 -0.6963 S 0 0 0 0 0 0 5.0747 13.3199 -1.0809 N 0 0 0 0 0 0 5.0472 12.0258 -0.9355 N 0 0 0 0 0 0 3.2354 5.8419 0.3069 N 0 0 0 0 0 0 2.2557 5.1069 0.8573 C 0 0 0 0 0 0 1.2223 5.5754 1.3369 O 0 0 0 0 0 0 2.6127 3.7056 0.8120 C 0 0 0 0 0 0 1.8301 2.7572 1.3535 C 0 0 0 0 0 0 2.1802 1.2594 1.3255 C 0 0 0 0 0 0 3.3929 0.9890 1.1789 O 0 0 0 0 0 0 5.7569 9.5640 -0.5126 H 0 0 0 0 0 0 5.4711 7.1499 -0.1568 H 0 0 0 0 0 0 1.2097 7.7363 0.3118 H 0 0 0 0 0 0 1.4983 10.1281 -0.0330 H 0 0 0 0 0 0 1.8600 12.4181 0.0131 H 0 0 0 0 0 0 4.0377 5.2978 0.0360 H 0 0 0 0 0 0 3.5281 3.3790 0.3389 H 0 0 0 0 0 0 0.9041 3.0258 1.8384 H 0 0 0 0 0 0 1.2139 0.4740 1.4015 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC04389489 > -32.5758 > 0.000111154 > 1 > ZINC04389489-700 $$$$ ZINC04389492 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -3.5282 0.1232 -1.3613 C 0 0 0 0 0 0 -2.2905 0.5342 -0.8291 C 0 0 0 0 0 0 -2.0175 0.3937 0.5469 C 0 0 0 0 0 0 -3.0128 -0.1586 1.3867 C 0 0 0 0 0 0 -4.2492 -0.5689 0.8516 C 0 0 0 0 0 0 -4.5238 -0.4353 -0.5279 C 0 0 0 0 0 0 -5.8189 -0.8730 -1.0755 C 0 0 0 0 0 0 -6.8420 -1.5124 -0.4247 C 0 0 0 0 0 0 -8.1256 -1.7917 -1.5360 S 0 0 0 0 0 0 -7.3086 -1.0774 -2.8060 N 0 0 0 0 0 0 -6.1368 -0.6490 -2.4317 N 0 0 0 0 0 0 -0.7470 0.8373 1.0025 N 0 0 0 0 0 0 -0.1500 0.7187 2.2011 C 0 0 0 0 0 0 -0.6461 0.1652 3.1818 O 0 0 0 0 0 0 1.2519 1.3259 2.3129 C 0 0 0 0 0 0 1.8794 2.0543 0.7646 S 0 0 0 0 0 0 3.5105 2.6469 1.3280 C 0 0 0 0 0 0 4.4294 3.3619 0.3368 C 0 0 0 0 0 0 5.5368 3.7320 0.7823 O 0 0 0 0 0 0 -3.7043 0.2411 -2.4208 H 0 0 0 0 0 0 -1.5481 0.9579 -1.4911 H 0 0 0 0 0 0 -2.8553 -0.2750 2.4477 H 0 0 0 0 0 0 -4.9844 -0.9850 1.5220 H 0 0 0 0 0 0 -6.9176 -1.8281 0.6028 H 0 0 0 0 0 0 -0.1531 1.3052 0.3260 H 0 0 0 0 0 0 1.2374 2.0947 3.0855 H 0 0 0 0 0 0 1.9425 0.5503 2.6442 H 0 0 0 0 0 0 3.3570 3.3286 2.1634 H 0 0 0 0 0 0 4.0674 1.7961 1.7183 H 0 0 0 0 0 0 4.0221 3.5287 -0.8333 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04389492 > 3.92319 > 0.000117759 > 1 > ZINC04389492-701 $$$$ ZINC04393821 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -2.3968 1.6372 0.9685 C 0 0 0 0 0 0 -1.2186 1.8630 0.0326 C 0 0 0 0 0 0 -1.2850 2.8315 -0.9146 C 0 0 0 0 0 0 -0.2607 3.2577 -1.9862 C 0 0 0 0 0 0 0.8073 3.7168 -1.5287 O 0 0 0 0 0 0 -0.0641 0.9793 0.2407 C 0 0 0 0 0 0 -0.1879 -0.1672 0.6779 O 0 0 0 0 0 0 1.1326 1.5444 0.0206 N 0 0 0 0 0 0 2.4140 0.9772 0.1903 C 0 0 0 0 0 0 3.4969 1.7296 -0.0138 N 0 0 0 0 0 0 4.6983 1.0413 0.1829 C 0 0 0 0 0 0 4.4940 -0.2631 0.5665 C 0 0 0 0 0 0 2.8027 -0.6722 0.6779 S 0 0 0 0 0 0 5.9575 1.7448 -0.0309 C 0 0 0 0 0 0 6.1493 3.0272 -0.4769 C 0 0 0 0 0 0 7.5268 3.3862 -0.5713 C 0 0 0 0 0 0 8.3679 2.3701 -0.1957 C 0 0 0 0 0 0 7.4793 0.9461 0.2808 S 0 0 0 0 0 0 -2.0734 1.7180 2.0065 H 0 0 0 0 0 0 -3.1925 2.3629 0.8024 H 0 0 0 0 0 0 -2.8096 0.6396 0.8159 H 0 0 0 0 0 0 -2.1922 3.4105 -0.9576 H 0 0 0 0 0 0 1.1051 2.4769 -0.4126 H 0 0 0 0 0 0 5.2384 -1.0109 0.7819 H 0 0 0 0 0 0 5.3453 3.7029 -0.7363 H 0 0 0 0 0 0 7.8402 4.3634 -0.9091 H 0 0 0 0 0 0 9.4471 2.3669 -0.1721 H 0 0 0 0 0 0 -0.5955 3.0780 -3.1725 O 0 5 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 6 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC04393821 > -52.4982 > 8.38227e-05 > 1 > ZINC04393821-702 $$$$ ZINC04394118 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 9.3319 0.5828 0.7838 C 0 0 0 0 0 0 10.0519 1.6021 0.1417 C 0 0 0 0 0 0 9.3638 2.6977 -0.4093 C 0 0 0 0 0 0 7.9542 2.7960 -0.3481 C 0 0 0 0 0 0 7.2173 1.7600 0.3173 C 0 0 0 0 0 0 7.9312 0.6717 0.8763 C 0 0 0 0 0 0 5.7262 1.7824 0.5603 C 0 0 0 0 0 0 5.2710 1.4233 1.6518 O 0 0 0 0 0 0 4.9369 2.1113 -0.4617 N 0 0 0 0 0 0 3.5814 2.4076 -0.2335 N 0 0 0 0 0 0 2.5990 1.6187 -0.6842 C 0 0 0 0 0 0 2.7977 0.5901 -1.3322 O 0 0 0 0 0 0 1.2134 2.0046 -0.3320 C 0 0 0 0 0 0 0.0497 1.2879 -0.4433 C 0 0 0 0 0 0 -1.1028 2.0098 -0.0100 C 0 0 0 0 0 0 -0.8051 3.2764 0.4223 C 0 0 0 0 0 0 0.9031 3.6087 0.3012 S 0 0 0 0 0 0 7.3377 4.0208 -0.9779 C 0 0 0 0 0 0 6.3065 3.9033 -1.6771 O 0 0 0 0 0 0 9.8507 -0.2584 1.2180 H 0 0 0 0 0 0 11.1281 1.5536 0.0744 H 0 0 0 0 0 0 9.9153 3.4902 -0.8962 H 0 0 0 0 0 0 7.3881 -0.1051 1.3957 H 0 0 0 0 0 0 5.3539 2.6994 -1.2045 H 0 0 0 0 0 0 3.4762 3.2348 0.3317 H 0 0 0 0 0 0 0.0029 0.2766 -0.8210 H 0 0 0 0 0 0 -2.0930 1.5785 -0.0343 H 0 0 0 0 0 0 -1.4744 4.0361 0.7986 H 0 0 0 0 0 0 7.9107 5.1189 -0.8225 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC04394118 > -21.7155 > 0.000104932 > 1 > ZINC04394118-703 $$$$ ZINC04394144 3D Structure written by MMmdl. 32 35 0 0 1 0 999 V2000 -0.3814 -1.1115 0.6187 C 0 0 0 0 0 0 0.0925 -2.3353 0.1008 C 0 0 0 0 0 0 -0.3940 -2.7846 -1.1408 C 0 0 0 0 0 0 -1.3314 -2.0304 -1.8555 C 0 0 0 0 0 0 -1.8055 -0.8069 -1.3481 C 0 0 0 0 0 0 -1.3281 -0.3464 -0.1007 C 0 0 0 0 0 0 -1.8441 0.9628 0.4806 C 0 0 0 0 0 0 -3.0545 0.7825 1.4243 C 0 0 2 0 0 0 -2.7366 0.1558 2.2574 H 0 0 0 0 0 0 -4.2443 0.0983 0.7396 C 0 0 0 0 0 0 -4.9891 0.7659 -0.2651 C 0 0 0 0 0 0 -6.0495 0.1163 -0.9302 C 0 0 0 0 0 0 -6.3562 -1.2128 -0.5877 C 0 0 0 0 0 0 -5.6252 -1.8809 0.4005 C 0 0 0 0 0 0 -4.5690 -1.2378 1.0718 C 0 0 0 0 0 0 -5.9843 -3.1410 0.6569 N 0 0 0 0 0 0 -7.2695 -3.4004 -0.4006 S 0 0 0 0 0 0 -7.3391 -1.9030 -1.1708 N 0 0 0 0 0 0 -3.4812 2.1273 2.0467 C 0 0 0 0 0 0 -3.3476 3.1630 1.3542 O 0 0 0 0 0 0 -1.7420 -2.5385 -3.0195 N 0 0 0 0 0 0 -0.8891 -3.9866 -3.1333 S 0 0 0 0 0 0 -0.0060 -3.9340 -1.6981 N 0 0 0 0 0 0 -0.0272 -0.7595 1.5768 H 0 0 0 0 0 0 0.8114 -2.9189 0.6559 H 0 0 0 0 0 0 -2.5434 -0.2335 -1.8910 H 0 0 0 0 0 0 -1.0374 1.4654 1.0152 H 0 0 0 0 0 0 -2.1138 1.6297 -0.3395 H 0 0 0 0 0 0 -4.7415 1.7883 -0.5178 H 0 0 0 0 0 0 -6.6125 0.6384 -1.6886 H 0 0 0 0 0 0 -4.0025 -1.7611 1.8275 H 0 0 0 0 0 0 -3.9015 2.1027 3.2246 O 0 5 0 0 0 0 1 6 1 0 0 0 1 2 2 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 23 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 21 2 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 19 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 M CHG 1 32 -1 M END > ZINC04394144 > 8_R_19_10_7_9 > 19.7327 > 9.60704e-05 > 1 > 8_R_19_10_7_9 > 8_R_19_10_7_9 > ZINC04394144-704 $$$$ ZINC04394451 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.4396 -4.9116 -3.2683 C 0 0 0 0 0 0 0.5519 -4.9396 -2.1469 C 0 0 0 0 0 0 0.4493 -5.6365 -0.9639 C 0 0 0 0 0 0 1.8487 -5.3806 0.0512 S 0 0 0 0 0 0 2.4909 -4.2858 -1.1621 C 0 0 0 0 0 0 1.7267 -4.1798 -2.2517 N 0 0 0 0 0 0 3.7531 -3.5209 -0.9943 C 0 0 0 0 0 0 3.5171 -2.1126 0.1589 S 0 0 0 0 0 0 4.5234 -1.0936 -0.1838 O 0 0 0 0 0 0 3.4668 -2.6345 1.5329 O 0 0 0 0 0 0 1.8977 -1.4462 -0.2428 C 0 0 0 0 0 0 0.7490 -1.9449 0.4057 C 0 0 0 0 0 0 -0.5244 -1.4608 0.0437 C 0 0 0 0 0 0 -0.6448 -0.4755 -0.9569 C 0 0 0 0 0 0 0.5058 0.0223 -1.6017 C 0 0 0 0 0 0 1.7804 -0.4668 -1.2493 C 0 0 0 0 0 0 -2.1997 0.1285 -1.3948 Cl 0 0 0 0 0 0 -0.6116 -6.5246 -0.4378 C 0 0 0 0 0 0 -1.6226 -6.7237 -1.1467 O 0 0 0 0 0 0 -1.3989 -4.5258 -2.9232 H 0 0 0 0 0 0 -0.1035 -4.2906 -4.0974 H 0 0 0 0 0 0 -0.6183 -5.9173 -3.6490 H 0 0 0 0 0 0 4.0635 -3.1206 -1.9553 H 0 0 0 0 0 0 4.5363 -4.1609 -0.5979 H 0 0 0 0 0 0 0.8458 -2.7151 1.1585 H 0 0 0 0 0 0 -1.4069 -1.8576 0.5252 H 0 0 0 0 0 0 0.4067 0.7725 -2.3719 H 0 0 0 0 0 0 2.6669 -0.1009 -1.7458 H 0 0 0 0 0 0 -0.4766 -7.0400 0.6936 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC04394451 > -20.9492 > 0.000137675 > 1 > ZINC04394451-705 $$$$ ZINC04395542 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 2.1605 3.8187 -0.8007 C 0 0 0 0 0 0 3.3830 3.1073 -0.3759 N 0 0 0 0 0 0 4.5705 3.7453 -0.4388 C 0 0 0 0 0 0 4.6550 4.9725 -0.5397 O 0 0 0 0 0 0 5.6897 2.8260 -0.4302 C 0 0 0 0 0 0 6.9748 3.2236 -0.4634 C 0 0 0 0 0 0 8.1834 2.2811 -0.4649 C 0 0 0 0 0 0 8.6141 1.9586 0.6613 O 0 0 0 0 0 0 5.0994 1.1693 -0.4043 S 0 0 0 0 0 0 3.4121 1.7201 -0.1230 C 0 0 0 0 0 0 2.4389 0.9500 0.2749 N 0 0 0 0 0 0 1.3356 1.6036 0.7200 N 0 0 0 0 0 0 0.1962 1.0192 1.1129 C 0 0 0 0 0 0 -0.0205 -0.1898 1.0433 O 0 0 0 0 0 0 -0.8726 1.9724 1.5676 C 0 0 0 0 0 0 -0.5470 3.1516 2.2803 C 0 0 0 0 0 0 -1.5632 4.0308 2.7042 C 0 0 0 0 0 0 -2.9119 3.7348 2.4294 C 0 0 0 0 0 0 -3.2457 2.5550 1.7375 C 0 0 0 0 0 0 -2.2298 1.6758 1.3135 C 0 0 0 0 0 0 1.6573 4.2703 0.0542 H 0 0 0 0 0 0 2.3825 4.6244 -1.5035 H 0 0 0 0 0 0 1.4667 3.1621 -1.3277 H 0 0 0 0 0 0 7.2039 4.2772 -0.4888 H 0 0 0 0 0 0 1.4075 2.6090 0.7442 H 0 0 0 0 0 0 0.4804 3.3859 2.5202 H 0 0 0 0 0 0 -1.3076 4.9295 3.2472 H 0 0 0 0 0 0 -3.6909 4.4079 2.7570 H 0 0 0 0 0 0 -4.2804 2.3203 1.5339 H 0 0 0 0 0 0 -2.4892 0.7669 0.7877 H 0 0 0 0 0 0 8.5942 1.9331 -1.5908 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 29 1 0 0 0 20 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC04395542 > -3.57375 > 0.000138818 > 1 > ZINC04395542-706 $$$$ ZINC04395830 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.4700 -0.5683 2.4221 C 0 0 0 0 0 0 2.4070 0.2553 1.9801 O 0 0 0 0 0 0 1.2197 -0.2791 2.5139 N 0 0 0 0 0 0 0.1176 0.3845 2.3739 C 0 0 0 0 0 0 -0.1218 1.6046 1.4540 C 0 0 0 0 0 0 -1.2071 2.3064 1.4980 N 0 0 0 0 0 0 -1.4281 3.5705 0.7761 N 0 0 0 0 0 0 -0.8591 3.7262 -0.3741 C 0 0 0 0 0 0 0.4418 2.7160 -1.0857 S 0 0 0 0 0 0 0.9804 1.9239 0.4461 C 0 0 0 0 0 0 -1.1469 4.7689 -1.2371 N 0 0 0 0 0 0 -1.9619 5.8420 -1.1837 C 0 0 0 0 0 0 -3.2192 5.7942 -0.5400 C 0 0 0 0 0 0 -4.0537 6.9282 -0.5197 C 0 0 0 0 0 0 -3.6418 8.1189 -1.1476 C 0 0 0 0 0 0 -2.3933 8.1727 -1.7961 C 0 0 0 0 0 0 -1.5582 7.0382 -1.8157 C 0 0 0 0 0 0 -1.0222 -0.1398 3.2383 C 0 0 0 0 0 0 -2.0311 -0.5833 2.6379 O 0 0 0 0 0 0 3.5320 -0.5784 3.5120 H 0 0 0 0 0 0 3.3472 -1.5947 2.0720 H 0 0 0 0 0 0 4.4157 -0.1903 2.0350 H 0 0 0 0 0 0 1.4355 1.0058 0.0821 H 0 0 0 0 0 0 1.7433 2.5322 0.9300 H 0 0 0 0 0 0 -0.5496 4.8051 -2.0438 H 0 0 0 0 0 0 -3.5511 4.8868 -0.0534 H 0 0 0 0 0 0 -5.0084 6.8782 -0.0170 H 0 0 0 0 0 0 -4.2823 8.9886 -1.1279 H 0 0 0 0 0 0 -2.0739 9.0859 -2.2757 H 0 0 0 0 0 0 -0.6013 7.1012 -2.3123 H 0 0 0 0 0 0 -0.8179 -0.1965 4.4772 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 30 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04395830 > 101.996 > 0.00011908 > 1 > ZINC04395830-707 $$$$ ZINC04398005 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -6.1975 -1.3361 -2.4014 C 0 0 0 0 0 0 -4.9915 -0.4967 -2.7637 C 0 0 0 0 0 0 -4.4238 0.1605 -1.8304 N 0 0 0 0 0 0 -3.3075 0.9839 -2.2240 N 0 0 0 0 0 0 -2.4194 1.1672 -1.2930 C 0 0 0 0 0 0 -2.6055 0.6060 -0.0250 N 0 0 0 0 0 0 -1.9940 0.8825 1.1345 C 0 0 0 0 0 0 -2.3714 0.3349 2.1692 O 0 0 0 0 0 0 -0.8428 1.8746 1.1876 C 0 0 0 0 0 0 0.0634 1.7236 -0.0380 C 0 0 1 0 0 0 0.3752 0.6814 -0.1154 H 0 0 0 0 0 0 -0.8742 2.1048 -1.5379 S 0 0 0 0 0 0 1.3448 2.5338 0.1421 C 0 0 0 0 0 0 1.3035 3.5482 0.8731 O 0 0 0 0 0 0 -4.5940 -0.5662 -4.1984 C 0 0 0 0 0 0 -5.5296 -0.2491 -5.2094 C 0 0 0 0 0 0 -5.1711 -0.3319 -6.5700 C 0 0 0 0 0 0 -3.8732 -0.7348 -6.9340 C 0 0 0 0 0 0 -2.9332 -1.0540 -5.9374 C 0 0 0 0 0 0 -3.2937 -0.9731 -4.5775 C 0 0 0 0 0 0 -3.5331 -0.8187 -8.2415 F 0 0 0 0 0 0 -7.1065 -0.7433 -2.4981 H 0 0 0 0 0 0 -6.2731 -2.2061 -3.0537 H 0 0 0 0 0 0 -6.1232 -1.6891 -1.3724 H 0 0 0 0 0 0 -3.3976 -0.0104 0.0416 H 0 0 0 0 0 0 -0.2706 1.7083 2.1017 H 0 0 0 0 0 0 -1.2409 2.8878 1.2491 H 0 0 0 0 0 0 -6.5263 0.0695 -4.9416 H 0 0 0 0 0 0 -5.8878 -0.0832 -7.3381 H 0 0 0 0 0 0 -1.9344 -1.3554 -6.2162 H 0 0 0 0 0 0 -2.5638 -1.2105 -3.8161 H 0 0 0 0 0 0 2.3561 2.1176 -0.4622 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC04398005 > 10_R_12_13_9_11 > -37.1208 > 7.83645e-05 > 1 > 10_R_12_13_9_11 > 10_R_12_13_9_11 > ZINC04398005-708 $$$$ ZINC04398007 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -0.0852 0.9536 0.2647 C 0 0 0 0 0 0 -0.7955 1.2898 1.5598 C 0 0 0 0 0 0 -0.1071 1.2239 2.6337 N 0 0 0 0 0 0 -0.8038 1.4981 3.8664 N 0 0 0 0 0 0 -0.1483 2.2482 4.7010 C 0 0 0 0 0 0 1.1435 2.6852 4.3878 N 0 0 0 0 0 0 2.0784 3.2397 5.1715 C 0 0 0 0 0 0 3.1957 3.4752 4.7143 O 0 0 0 0 0 0 1.7776 3.5757 6.6243 C 0 0 0 0 0 0 0.3496 4.1080 6.7774 C 0 0 1 0 0 0 0.2126 4.9419 6.0881 H 0 0 0 0 0 0 -0.8294 2.8257 6.2905 S 0 0 0 0 0 0 0.1337 4.6835 8.1751 C 0 0 0 0 0 0 0.8559 4.2633 9.1062 O 0 0 0 0 0 0 -2.2013 1.6924 1.4087 C 0 0 0 0 0 0 -2.8953 2.6876 2.0547 C 0 0 0 0 0 0 -4.2573 2.7891 1.6443 C 0 0 0 0 0 0 -4.5917 1.8723 0.6826 C 0 0 0 0 0 0 -3.2347 0.8597 0.2681 S 0 0 0 0 0 0 -0.3217 -0.0662 -0.0374 H 0 0 0 0 0 0 0.9959 1.0338 0.3834 H 0 0 0 0 0 0 -0.3891 1.6371 -0.5280 H 0 0 0 0 0 0 1.4468 2.4416 3.4601 H 0 0 0 0 0 0 2.4960 4.3191 6.9735 H 0 0 0 0 0 0 1.9244 2.6875 7.2393 H 0 0 0 0 0 0 -2.4728 3.3364 2.8091 H 0 0 0 0 0 0 -4.9299 3.5200 2.0703 H 0 0 0 0 0 0 -5.5472 1.7228 0.2019 H 0 0 0 0 0 0 -0.7624 5.5469 8.2877 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC04398007 > 10_R_12_13_9_11 > -38.6484 > 0.000118968 > 1 > 10_R_12_13_9_11 > 10_R_12_13_9_11 > ZINC04398007-709 $$$$ ZINC04399041 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -0.3633 0.7790 -0.1964 C 0 0 0 0 0 0 0.7231 1.4415 0.4077 C 0 0 0 0 0 0 2.0140 0.8807 0.3463 C 0 0 0 0 0 0 2.2222 -0.3454 -0.3194 C 0 0 0 0 0 0 1.1318 -1.0061 -0.9236 C 0 0 0 0 0 0 -0.1587 -0.4451 -0.8624 C 0 0 0 0 0 0 3.6090 -0.9544 -0.3925 C 0 0 0 0 0 0 4.0268 -1.1647 -1.7750 N 0 0 2 0 0 0 5.6909 -1.3974 -2.1025 S 0 0 0 0 0 0 5.8231 -1.5140 -3.5617 O 0 0 0 0 0 0 6.4000 -0.3264 -1.3871 O 0 0 0 0 0 0 6.0365 -2.9791 -1.3163 C 0 0 0 0 0 0 6.8489 -2.9869 -0.1651 C 0 0 0 0 0 0 7.1131 -4.1946 0.5165 C 0 0 0 0 0 0 6.5697 -5.3989 0.0207 C 0 0 0 0 0 0 5.7563 -5.3949 -1.1284 C 0 0 0 0 0 0 5.4751 -4.1878 -1.7978 C 0 0 0 0 0 0 4.2366 -4.2664 -3.3988 Br 0 0 0 0 0 0 7.9507 -4.1943 1.7627 C 0 0 0 0 0 0 8.3730 -3.0997 2.1927 O 0 0 0 0 0 0 -1.3529 1.2092 -0.1485 H 0 0 0 0 0 0 0.5679 2.3802 0.9193 H 0 0 0 0 0 0 2.8431 1.3950 0.8115 H 0 0 0 0 0 0 1.2890 -1.9453 -1.4356 H 0 0 0 0 0 0 -0.9901 -0.9554 -1.3264 H 0 0 0 0 0 0 4.3255 -0.3018 0.1097 H 0 0 0 0 0 0 3.6248 -1.9054 0.1418 H 0 0 0 0 0 0 3.6246 -0.4849 -2.4153 H 0 0 0 0 0 0 7.2665 -2.0648 0.2142 H 0 0 0 0 0 0 6.7772 -6.3227 0.5436 H 0 0 0 0 0 0 5.3348 -6.3206 -1.4891 H 0 0 0 0 0 0 8.1787 -5.2863 2.3268 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04399041 > -18.0159 > 6.54875e-05 > 1 > 8_R_9_7_28 > 8_R_9_7_28 > ZINC04399041-710 $$$$ ZINC04399059 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 0.0019 -0.0136 0.0185 C 0 0 0 0 0 0 0.0523 1.3134 0.4884 C 0 0 0 0 0 0 1.2694 2.0221 0.4690 C 0 0 0 0 0 0 2.4432 1.4076 -0.0200 C 0 0 0 0 0 0 2.3869 0.0764 -0.4884 C 0 0 0 0 0 0 1.1697 -0.6321 -0.4689 C 0 0 0 0 0 0 3.6124 2.0918 -0.0458 N 0 0 0 0 0 0 3.9117 2.8322 -1.2012 C 0 0 0 0 0 0 5.0616 3.5318 -1.2808 C 0 0 0 0 0 0 6.0155 3.5351 -0.1742 C 0 0 0 0 0 0 7.0636 4.1732 -0.2475 O 0 0 0 0 0 0 5.6826 2.7889 0.9537 N 0 0 0 0 0 0 4.5654 2.1249 0.9991 C 0 0 0 0 0 0 4.0587 1.1209 2.4482 S 0 0 0 0 0 0 5.4476 1.3508 3.6021 C 0 0 0 0 0 0 5.2138 0.5729 4.9101 C 0 0 0 0 0 0 6.3559 0.7358 5.9121 C 0 0 0 0 0 0 7.3308 1.4514 5.5958 O 0 0 0 0 0 0 3.0624 2.8839 -2.2978 N 0 0 0 0 0 0 -0.9294 -0.5605 0.0431 H 0 0 0 0 0 0 -0.8388 1.7863 0.8742 H 0 0 0 0 0 0 1.3102 3.0366 0.8387 H 0 0 0 0 0 0 3.2849 -0.4016 -0.8531 H 0 0 0 0 0 0 1.1369 -1.6536 -0.8184 H 0 0 0 0 0 0 5.3054 4.1054 -2.1620 H 0 0 0 0 0 0 6.3706 1.0169 3.1266 H 0 0 0 0 0 0 5.5683 2.4139 3.8140 H 0 0 0 0 0 0 4.2961 0.9087 5.3908 H 0 0 0 0 0 0 5.0994 -0.4900 4.7025 H 0 0 0 0 0 0 2.1865 2.3789 -2.2938 H 0 0 0 0 0 0 3.2734 3.4142 -3.1292 H 0 0 0 0 0 0 6.2256 0.1278 6.9956 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC04399059 > 24.2903 > 7.35767e-05 > 1 > ZINC04399059-711 $$$$ ZINC04399627 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -0.8547 1.8439 0.4027 C 0 0 0 0 0 0 -0.5673 3.2101 0.6982 C 0 0 0 0 0 0 0.3353 3.7785 -0.1663 C 0 0 0 0 0 0 0.8103 2.6361 -1.4035 S 0 0 0 0 0 0 -0.1812 1.3881 -0.6996 C 0 0 0 0 0 0 0.8401 5.1583 -0.1626 C 0 0 0 0 0 0 0.0970 6.1591 0.1810 N 0 0 0 0 0 0 0.9079 7.2227 0.0296 N 0 0 0 0 0 0 0.5861 8.1566 0.2329 H 0 0 0 0 0 0 2.1550 6.9365 -0.3685 C 0 0 0 0 0 0 3.3682 8.0552 -0.5883 S 0 0 0 0 0 0 2.1250 5.5912 -0.4911 N 0 0 0 0 0 0 3.2542 4.7452 -0.7030 C 0 0 0 0 0 0 3.6104 3.7819 0.2689 C 0 0 0 0 0 0 4.6750 2.8915 0.0297 C 0 0 0 0 0 0 5.4012 2.9467 -1.1792 C 0 0 0 0 0 0 5.0562 3.9227 -2.1396 C 0 0 0 0 0 0 3.9913 4.8161 -1.9066 C 0 0 0 0 0 0 6.5189 1.9730 -1.4425 C 0 0 0 0 0 0 7.1321 2.0418 -2.5313 O 0 0 0 0 0 0 -1.5315 1.2528 1.0026 H 0 0 0 0 0 0 -1.0167 3.7278 1.5329 H 0 0 0 0 0 0 -0.1919 0.4029 -1.1444 H 0 0 0 0 0 0 3.0650 3.7050 1.1969 H 0 0 0 0 0 0 4.9421 2.1464 0.7655 H 0 0 0 0 0 0 5.6162 3.9674 -3.0628 H 0 0 0 0 0 0 3.7387 5.5424 -2.6642 H 0 0 0 0 0 0 6.7889 1.1197 -0.5673 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC04399627 > 39.7059 > 0.000208076 > 1 > ZINC04399627-712 $$$$ ZINC04401041 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.0904 3.6167 -0.3633 C 0 0 0 0 0 0 1.0688 2.1179 -0.3724 C 0 0 0 0 0 0 -0.0721 1.5247 -0.2660 N 0 0 0 0 0 0 -0.1029 0.1657 -0.2466 N 0 0 0 0 0 0 -1.2088 -0.5853 -0.1825 C 0 0 0 0 0 0 -2.3443 -0.1298 -0.0308 O 0 0 0 0 0 0 -0.9672 -2.0687 -0.2142 C 0 0 0 0 0 0 0.1526 -2.6287 -0.8691 C 0 0 0 0 0 0 0.3094 -4.0241 -0.8670 C 0 0 0 0 0 0 -0.5656 -4.8615 -0.2750 N 0 0 0 0 0 0 -1.6381 -4.3283 0.3372 C 0 0 0 0 0 0 -1.8837 -2.9489 0.3942 C 0 0 0 0 0 0 2.3306 1.4191 -0.4977 C 0 0 0 0 0 0 3.4091 1.4630 0.3494 C 0 0 0 0 0 0 4.4709 0.6040 -0.0631 C 0 0 0 0 0 0 4.1942 -0.0756 -1.2192 C 0 0 0 0 0 0 2.6383 0.3744 -1.8669 S 0 0 0 0 0 0 4.9896 -1.0789 -1.9471 C 0 0 0 0 0 0 6.1287 -1.3419 -1.5052 O 0 0 0 0 0 0 1.0917 3.9935 0.6590 H 0 0 0 0 0 0 1.9782 3.9986 -0.8680 H 0 0 0 0 0 0 0.2175 4.0238 -0.8745 H 0 0 0 0 0 0 0.7920 -0.2960 -0.3422 H 0 0 0 0 0 0 0.8890 -2.0273 -1.3846 H 0 0 0 0 0 0 1.1555 -4.4806 -1.3594 H 0 0 0 0 0 0 -2.3238 -5.0251 0.7962 H 0 0 0 0 0 0 -2.7626 -2.5652 0.8924 H 0 0 0 0 0 0 3.4661 2.0530 1.2515 H 0 0 0 0 0 0 5.3939 0.4811 0.4845 H 0 0 0 0 0 0 4.4974 -1.6384 -2.9506 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 27 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04401041 > -42.7077 > 7.51742e-05 > 1 > ZINC04401041-713 $$$$ ZINC04401093 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.4067 -4.6667 -5.5555 C 0 0 0 0 0 0 -2.0556 -3.5617 -4.7752 C 0 0 0 0 0 0 -1.3426 -2.5313 -4.4685 N 0 0 0 0 0 0 -1.8814 -1.5576 -3.7410 N 0 0 0 0 0 0 -1.2425 -0.3659 -3.4526 C 0 0 0 0 0 0 -0.0593 -0.0141 -3.8137 N 0 0 0 0 0 0 0.2102 1.2643 -3.3401 C 0 0 0 0 0 0 1.2722 1.8619 -3.5124 O 0 0 0 0 0 0 -0.9358 1.9314 -2.5491 C 0 0 2 0 0 0 -0.5773 2.1088 -1.5345 H 0 0 0 0 0 0 -2.2606 0.7172 -2.4877 S 0 0 0 0 0 0 -1.3824 3.2543 -3.2114 C 0 0 0 0 0 0 -2.3029 4.0725 -2.3127 C 0 0 0 0 0 0 -2.0488 4.0992 -1.0889 O 0 0 0 0 0 0 -3.4831 -3.7015 -4.4237 C 0 0 0 0 0 0 -3.9037 -4.7445 -3.5709 C 0 0 0 0 0 0 -5.2638 -4.8765 -3.2270 C 0 0 0 0 0 0 -6.2113 -3.9676 -3.7369 C 0 0 0 0 0 0 -5.7993 -2.9288 -4.5937 C 0 0 0 0 0 0 -4.4400 -2.7987 -4.9391 C 0 0 0 0 0 0 -1.4432 -5.6060 -5.0048 H 0 0 0 0 0 0 -1.9145 -4.8105 -6.5089 H 0 0 0 0 0 0 -0.3594 -4.4448 -5.7656 H 0 0 0 0 0 0 -2.8274 -1.6700 -3.4034 H 0 0 0 0 0 0 -0.5214 3.8839 -3.4328 H 0 0 0 0 0 0 -1.8844 3.0595 -4.1588 H 0 0 0 0 0 0 -3.1806 -5.4388 -3.1674 H 0 0 0 0 0 0 -5.5791 -5.6712 -2.5667 H 0 0 0 0 0 0 -7.2537 -4.0640 -3.4687 H 0 0 0 0 0 0 -6.5236 -2.2278 -4.9839 H 0 0 0 0 0 0 -4.1280 -1.9980 -5.5966 H 0 0 0 0 0 0 -3.2369 4.6824 -2.8750 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 24 1 0 0 0 5 11 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 20 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC04401093 > 9_R_11_7_12_10 > -5.71825 > 8.09273e-05 > 1 > 9_R_11_7_12_10 > 9_R_11_7_12_10 > ZINC04401093-714 $$$$ ZINC04403576 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 0.0580 5.2389 0.1099 C 0 0 0 0 0 0 0.1496 3.8954 0.5013 C 0 0 0 0 0 0 1.3861 3.2133 0.5112 C 0 0 0 0 0 0 2.5743 3.8899 0.0699 C 0 0 0 0 0 0 2.4735 5.2707 -0.2794 C 0 0 0 0 0 0 1.2223 5.9242 -0.2640 C 0 0 0 0 0 0 3.6520 6.0804 -0.6414 N 0 3 0 0 0 0 3.5985 6.7243 -1.6861 O 0 0 0 0 0 0 4.5684 6.1620 0.1717 O 0 5 0 0 0 0 3.8992 3.1877 -0.1668 C 0 0 0 0 0 0 4.5261 3.4281 -1.2017 O 0 0 0 0 0 0 4.3337 2.3608 0.7910 N 0 0 0 0 0 0 5.5312 1.6243 0.8762 C 0 0 0 0 0 0 5.4520 0.4280 1.6183 C 0 0 0 0 0 0 6.5952 -0.3711 1.7832 C 0 0 0 0 0 0 7.8045 0.0544 1.2104 C 0 0 0 0 0 0 7.8043 1.2670 0.4991 C 0 0 0 0 0 0 6.7082 2.0340 0.3453 N 0 0 0 0 0 0 9.2454 -0.8816 1.3799 Cl 0 0 0 0 0 0 1.3510 1.7946 1.0086 C 0 0 0 0 0 0 2.2015 1.4381 1.8548 O 0 0 0 0 0 0 -0.8985 5.7400 0.1144 H 0 0 0 0 0 0 -0.7389 3.3616 0.8118 H 0 0 0 0 0 0 1.1651 6.9655 -0.5443 H 0 0 0 0 0 0 3.5651 2.0454 1.4089 H 0 0 0 0 0 0 4.5046 0.1209 2.0456 H 0 0 0 0 0 0 6.5428 -1.2941 2.3407 H 0 0 0 0 0 0 8.7122 1.6366 0.0459 H 0 0 0 0 0 0 0.4399 1.0436 0.6093 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 20 21 2 0 0 0 20 29 1 0 0 0 M CHG 3 7 1 9 -1 29 -1 M END > ZINC04403576 > -56.244 > 5.67039e-05 > 1 > ZINC04403576-715 $$$$ ZINC04417498 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 1.0877 2.1623 -0.5657 C 0 0 0 0 0 0 2.3535 1.5701 -0.7354 C 0 0 0 0 0 0 2.5125 0.1778 -0.5934 C 0 0 0 0 0 0 1.3933 -0.6397 -0.2716 C 0 0 0 0 0 0 0.1326 -0.0257 -0.1088 C 0 0 0 0 0 0 -0.0339 1.3675 -0.2526 C 0 0 0 0 0 0 -1.3914 1.9889 -0.0735 C 0 0 0 0 0 0 -2.3549 1.2389 0.2003 O 0 0 0 0 0 0 1.4618 -2.1117 -0.0969 C 0 0 0 0 0 0 2.5306 -2.8093 -0.1093 N 0 0 0 0 0 0 2.4290 -4.1997 0.0328 C 0 0 0 0 0 0 1.6044 -4.9947 -0.7996 C 0 0 0 0 0 0 1.5587 -6.3929 -0.6293 C 0 0 0 0 0 0 2.3389 -7.0098 0.3672 C 0 0 0 0 0 0 3.1714 -6.2288 1.1909 C 0 0 0 0 0 0 3.2160 -4.8335 1.0174 C 0 0 0 0 0 0 4.0198 -4.0707 1.8058 O 0 0 0 0 0 0 0.5503 -7.3538 -1.6467 Cl 0 0 0 0 0 0 3.7611 -0.3478 -0.7823 O 0 0 0 0 0 0 0.9607 3.2301 -0.6756 H 0 0 0 0 0 0 3.2028 2.1901 -0.9791 H 0 0 0 0 0 0 -0.7402 -0.6161 0.1338 H 0 0 0 0 0 0 0.4952 -2.6016 0.0588 H 0 0 0 0 0 0 1.0080 -4.5411 -1.5776 H 0 0 0 0 0 0 2.3016 -8.0811 0.4957 H 0 0 0 0 0 0 3.7761 -6.6961 1.9538 H 0 0 0 0 0 0 3.8989 -3.1653 1.5486 H 0 0 0 0 0 0 3.7255 -1.2942 -0.7015 H 0 0 0 0 0 0 -1.5075 3.2269 -0.2051 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 1 0 0 0 17 27 1 0 0 0 19 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC04417498 > -6.41569 > 0.000129186 > 1 > ZINC04417498-716 $$$$ ZINC04418578 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.9456 4.2993 -0.8352 C 0 0 0 0 0 0 3.7799 3.4730 -0.5555 N 0 0 0 0 0 0 3.6982 2.1212 -0.5776 C 0 0 0 0 0 0 4.8577 1.3989 -0.9008 C 0 0 0 0 0 0 4.8616 0.0041 -0.9675 C 0 0 0 0 0 0 3.6684 -0.7263 -0.6995 C 0 0 0 0 0 0 2.4801 -0.0180 -0.3207 C 0 0 0 0 0 0 2.4865 1.4182 -0.2894 C 0 0 0 0 0 0 1.2114 2.1662 0.0257 C 0 0 0 0 0 0 1.1781 3.3539 0.3632 O 0 0 0 0 0 0 -0.0573 1.4068 -0.1335 C 0 0 0 0 0 0 -1.2829 2.1014 -0.2677 C 0 0 0 0 0 0 -2.4939 1.3958 -0.4023 C 0 0 0 0 0 0 -2.4905 -0.0108 -0.3956 C 0 0 0 0 0 0 -1.2761 -0.7088 -0.2540 C 0 0 0 0 0 0 -0.0550 -0.0061 -0.1275 C 0 0 0 0 0 0 1.2149 -0.7571 0.0475 C 0 0 0 0 0 0 1.1903 -1.9114 0.4841 O 0 0 0 0 0 0 3.6633 -2.0679 -0.8343 N 0 0 0 0 0 0 6.4887 -0.6842 -1.3963 S 0 0 0 0 0 0 7.3890 -0.0495 -0.4202 O 0 0 0 0 0 0 6.3510 -2.1430 -1.2346 O 0 0 0 0 0 0 5.3081 4.1254 -1.8497 H 0 0 0 0 0 0 4.6962 5.3560 -0.7392 H 0 0 0 0 0 0 5.7544 4.0753 -0.1376 H 0 0 0 0 0 0 2.9540 3.9633 -0.2214 H 0 0 0 0 0 0 5.7967 1.8859 -1.1202 H 0 0 0 0 0 0 -1.2963 3.1829 -0.2685 H 0 0 0 0 0 0 -3.4245 1.9344 -0.5076 H 0 0 0 0 0 0 -3.4181 -0.5560 -0.4954 H 0 0 0 0 0 0 -1.2810 -1.7906 -0.2431 H 0 0 0 0 0 0 3.1024 -2.6162 -0.1966 H 0 0 0 0 0 0 4.6148 -2.4467 -0.9791 H 0 0 0 0 0 0 6.6911 -0.2337 -2.7821 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 19 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 34 1 0 0 0 M CHG 1 34 -1 M END > ZINC04418578 > 104.702 > 9.45516e-05 > 1 > ZINC04418578-717 $$$$ ZINC04418578 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.2390 4.2162 -1.4411 C 0 0 0 0 0 0 3.8022 2.0182 -0.2864 C 0 0 0 0 0 0 4.9786 1.3353 -0.5294 C 0 0 0 0 0 0 4.9532 -0.0402 -0.7156 C 0 0 0 0 0 0 3.7334 -0.7732 -0.6382 C 0 0 0 0 0 0 2.5164 -0.0777 -0.3253 C 0 0 0 0 0 0 2.5525 1.3472 -0.1727 C 0 0 0 0 0 0 1.3027 2.1258 0.0928 C 0 0 0 0 0 0 1.3337 3.3066 0.4448 O 0 0 0 0 0 0 0.0150 1.4259 -0.1353 C 0 0 0 0 0 0 -1.1835 2.1749 -0.2121 C 0 0 0 0 0 0 -2.4169 1.5299 -0.4204 C 0 0 0 0 0 0 -2.4636 0.1306 -0.5474 C 0 0 0 0 0 0 -1.2773 -0.6219 -0.4644 C 0 0 0 0 0 0 -0.0312 0.0171 -0.2618 C 0 0 0 0 0 0 1.2028 -0.8081 -0.1533 C 0 0 0 0 0 0 1.1207 -2.0133 0.0810 O 0 0 0 0 0 0 3.7394 -2.0906 -0.8947 N 0 0 0 0 0 0 6.6077 -0.6381 -1.0485 S 0 0 0 0 0 0 7.3189 -0.1545 0.1439 O 0 0 0 0 0 0 6.4754 -2.0964 -1.1745 O 0 0 0 0 0 0 3.4321 4.0495 -2.1569 H 0 0 0 0 0 0 4.3246 5.2910 -1.2752 H 0 0 0 0 0 0 5.1717 3.8734 -1.8945 H 0 0 0 0 0 0 5.9315 1.8413 -0.6086 H 0 0 0 0 0 0 -1.1682 3.2518 -0.1105 H 0 0 0 0 0 0 -3.3293 2.1071 -0.4791 H 0 0 0 0 0 0 -3.4102 -0.3683 -0.7035 H 0 0 0 0 0 0 -1.3297 -1.6993 -0.5561 H 0 0 0 0 0 0 3.0407 -2.7194 -0.5138 H 0 0 0 0 0 0 4.6747 -2.5109 -1.0266 H 0 0 0 0 0 0 6.9225 0.1000 -2.2804 O 0 5 0 0 0 0 3.9706 3.5171 -0.1648 N 0 3 0 0 0 0 3.1271 3.9152 0.2381 H 0 0 0 0 0 0 4.7362 3.7174 0.4650 H 0 0 0 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 18 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 32 1 0 0 0 33 34 1 0 0 0 33 35 1 0 0 0 M CHG 2 32 -1 33 1 M END > ZINC04418578 > -0.926949 > 0.000127869 > 1 > ZINC04418578-718 $$$$ ZINC04418578 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.9246 4.3714 -1.0173 C 0 0 0 0 0 0 3.7607 3.5354 -0.7500 N 0 0 0 0 0 0 3.6979 2.1898 -0.6690 C 0 0 0 0 0 0 4.8987 1.4775 -0.8507 C 0 0 0 0 0 0 4.9066 0.0846 -0.7825 C 0 0 0 0 0 0 3.7270 -0.6321 -0.5375 C 0 0 0 0 0 0 2.4870 0.0524 -0.3529 C 0 0 0 0 0 0 2.4701 1.4871 -0.4156 C 0 0 0 0 0 0 1.1677 2.2345 -0.2145 C 0 0 0 0 0 0 1.1095 3.4574 -0.0784 O 0 0 0 0 0 0 -0.0840 1.4290 -0.1987 C 0 0 0 0 0 0 -1.3332 2.0956 -0.2273 C 0 0 0 0 0 0 -2.5377 1.3689 -0.2018 C 0 0 0 0 0 0 -2.5072 -0.0346 -0.1431 C 0 0 0 0 0 0 -1.2720 -0.7073 -0.1107 C 0 0 0 0 0 0 -0.0547 0.0157 -0.1404 C 0 0 0 0 0 0 1.2298 -0.7253 -0.0990 C 0 0 0 0 0 0 1.2481 -1.9396 0.1109 O 0 0 0 0 0 0 6.4130 -0.8210 -1.0161 S 0 0 0 0 0 0 6.4519 -1.5934 0.2354 O 0 0 0 0 0 0 6.0479 -1.6379 -2.1828 O 0 0 0 0 0 0 5.3625 4.1343 -1.9882 H 0 0 0 0 0 0 4.6410 5.4245 -1.0251 H 0 0 0 0 0 0 5.6888 4.2352 -0.2503 H 0 0 0 0 0 0 2.9011 4.0483 -0.5530 H 0 0 0 0 0 0 5.8386 1.9741 -1.0454 H 0 0 0 0 0 0 -1.3777 3.1762 -0.2683 H 0 0 0 0 0 0 -3.4851 1.8896 -0.2245 H 0 0 0 0 0 0 -3.4318 -0.5946 -0.1207 H 0 0 0 0 0 0 -1.2706 -1.7882 -0.0621 H 0 0 0 0 0 0 3.0003 -2.6120 -0.2165 H 0 0 0 0 0 0 4.2053 -2.4779 -1.3818 H 0 0 0 0 0 0 7.4548 0.1916 -1.2081 O 0 5 0 0 0 0 3.8548 -2.1439 -0.4873 N 0 3 0 0 0 0 4.6215 -2.3739 0.1478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 2 25 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 33 1 0 0 0 31 34 1 0 0 0 32 34 1 0 0 0 34 35 1 0 0 0 M CHG 2 33 -1 34 1 M END > ZINC04418578 > -42.7005 > 7.79468e-05 > 1 > ZINC04418578-719 $$$$ ZINC04418578 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 4.3166 4.2867 -1.5896 C 0 0 0 0 0 0 3.7855 2.1367 -0.3544 C 0 0 0 0 0 0 4.9880 1.4444 -0.4675 C 0 0 0 0 0 0 4.9653 0.0496 -0.5339 C 0 0 0 0 0 0 3.7680 -0.6893 -0.4838 C 0 0 0 0 0 0 2.5227 0.0071 -0.3584 C 0 0 0 0 0 0 2.5338 1.4439 -0.2885 C 0 0 0 0 0 0 1.2551 2.2135 -0.1390 C 0 0 0 0 0 0 1.2598 3.4319 0.0232 O 0 0 0 0 0 0 -0.0158 1.4484 -0.1997 C 0 0 0 0 0 0 -1.2435 2.1532 -0.1717 C 0 0 0 0 0 0 -2.4682 1.4632 -0.2224 C 0 0 0 0 0 0 -2.4793 0.0606 -0.2993 C 0 0 0 0 0 0 -1.2658 -0.6502 -0.3251 C 0 0 0 0 0 0 -0.0270 0.0335 -0.2767 C 0 0 0 0 0 0 1.2314 -0.7550 -0.3017 C 0 0 0 0 0 0 1.2156 -1.9834 -0.2884 O 0 0 0 0 0 0 6.4827 -0.8082 -0.7074 S 0 0 0 0 0 0 6.3927 -1.6696 0.4772 O 0 0 0 0 0 0 6.2102 -1.4833 -1.9809 O 0 0 0 0 0 0 3.5971 4.0649 -2.3797 H 0 0 0 0 0 0 4.3544 5.3712 -1.4709 H 0 0 0 0 0 0 5.3033 3.9570 -1.9216 H 0 0 0 0 0 0 5.9314 1.9705 -0.5145 H 0 0 0 0 0 0 -1.2635 3.2338 -0.1095 H 0 0 0 0 0 0 -3.4021 2.0091 -0.2002 H 0 0 0 0 0 0 -3.4214 -0.4704 -0.3363 H 0 0 0 0 0 0 -1.3024 -1.7308 -0.3817 H 0 0 0 0 0 0 2.9990 -2.6935 -0.4718 H 0 0 0 0 0 0 4.3452 -2.4656 -1.4394 H 0 0 0 0 0 0 7.4796 0.2646 -0.7012 O 0 5 0 0 0 0 3.9274 3.6447 -0.3125 N 0 3 0 0 0 0 3.0411 4.0627 -0.0355 H 0 0 0 0 0 0 4.6117 3.9178 0.3825 H 0 0 0 0 0 0 3.8816 -2.2053 -0.5700 N 0 3 0 0 0 0 4.5506 -2.5291 0.1310 H 0 0 0 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 31 1 0 0 0 29 35 1 0 0 0 30 35 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 35 36 1 0 0 0 M CHG 3 31 -1 32 1 35 1 M END > ZINC04418578 > -79.9545 > 0.0001313 > 1 > ZINC04418578-720 $$$$ ZINC04419282 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 4.3305 3.1235 0.1740 C 0 0 0 0 0 0 4.6429 1.7667 0.3499 C 0 0 0 0 0 0 3.6052 0.8314 0.5041 C 0 0 0 0 0 0 2.2502 1.2278 0.4872 C 0 0 0 0 0 0 1.9190 2.6135 0.3318 C 0 0 0 0 0 0 2.9844 3.5330 0.1656 C 0 0 0 0 0 0 0.5156 3.1856 0.3302 C 0 0 0 0 0 0 -0.4457 2.5507 0.8187 O 0 0 0 0 0 0 1.0774 -0.0981 0.6465 S 0 0 0 0 0 0 0.0257 -0.0353 -0.8312 C 0 0 0 0 0 0 -1.4168 -0.3589 -0.4996 C 0 0 0 0 0 0 -2.0468 -1.4911 -0.8987 C 0 0 0 0 0 0 -3.4402 -1.7254 -0.5295 C 0 0 0 0 0 0 -4.1045 -2.7127 -0.8428 O 0 0 0 0 0 0 -4.0187 -0.7169 0.2393 N 0 0 0 0 0 0 -4.9755 -0.8305 0.5238 H 0 0 0 0 0 0 -3.3799 0.4441 0.6587 C 0 0 0 0 0 0 -3.9743 1.2699 1.3424 O 0 0 0 0 0 0 -2.0578 0.5958 0.2601 N 0 0 0 0 0 0 -1.5091 1.4472 0.5623 H 0 0 0 0 0 0 5.1149 3.8551 0.0507 H 0 0 0 0 0 0 5.6722 1.4424 0.3626 H 0 0 0 0 0 0 3.8469 -0.2130 0.6306 H 0 0 0 0 0 0 2.7528 4.5815 0.0392 H 0 0 0 0 0 0 0.0702 0.9550 -1.2837 H 0 0 0 0 0 0 0.4166 -0.7278 -1.5758 H 0 0 0 0 0 0 -1.5255 -2.2286 -1.4894 H 0 0 0 0 0 0 0.3406 4.3143 -0.1800 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 M CHG 1 28 -1 M END > ZINC04419282 > -39.2111 > 0.000128668 > 1 > ZINC04419282-721 $$$$ ZINC04419367 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 6.1703 3.0859 -0.5484 C 0 0 0 0 0 0 5.6088 4.2854 -0.0840 C 0 0 0 0 0 0 4.2237 4.3599 0.1429 C 0 0 0 0 0 0 3.3819 3.2506 -0.0882 C 0 0 0 0 0 0 3.9397 2.0264 -0.5819 C 0 0 0 0 0 0 5.3404 1.9758 -0.7912 C 0 0 0 0 0 0 3.1514 0.7725 -0.9034 C 0 0 0 0 0 0 1.9093 0.8060 -1.0446 O 0 0 0 0 0 0 1.6679 3.5111 0.2974 S 0 0 0 0 0 0 1.2769 2.3355 1.6304 C 0 0 0 0 0 0 -0.1048 1.7028 1.4816 C 0 0 0 0 0 0 -0.9524 1.8925 2.3578 O 0 0 0 0 0 0 -0.2759 0.9610 0.3792 N 0 0 0 0 0 0 -1.3990 0.2438 -0.0783 C 0 0 0 0 0 0 -2.5836 0.1927 0.5463 N 0 0 0 0 0 0 -3.5084 -0.5950 -0.1396 C 0 0 0 0 0 0 -3.0127 -1.1415 -1.2967 C 0 0 0 0 0 0 -1.3519 -0.6843 -1.5700 S 0 0 0 0 0 0 7.2329 3.0107 -0.7247 H 0 0 0 0 0 0 6.2359 5.1440 0.1021 H 0 0 0 0 0 0 3.7942 5.2803 0.5087 H 0 0 0 0 0 0 5.7809 1.0587 -1.1569 H 0 0 0 0 0 0 1.3468 2.8502 2.5880 H 0 0 0 0 0 0 2.0197 1.5383 1.6490 H 0 0 0 0 0 0 0.5633 0.9014 -0.2323 H 0 0 0 0 0 0 -4.5001 -0.7111 0.2721 H 0 0 0 0 0 0 -3.5139 -1.7823 -2.0031 H 0 0 0 0 0 0 3.7732 -0.3062 -1.0215 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 10 24 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC04419367 > -11.9821 > 5.2533e-05 > 1 > ZINC04419367-722 $$$$ ZINC04419392 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.5225 3.0339 -0.3645 C 0 0 0 0 0 0 -1.1833 1.7382 -0.6783 C 0 0 0 0 0 0 -1.4073 0.6060 0.0495 C 0 0 0 0 0 0 -2.0967 -0.2423 -0.8653 C 0 0 0 0 0 0 -2.2697 0.3348 -2.0416 N 0 0 0 0 0 0 -1.6849 1.6015 -1.9323 O 0 0 0 0 0 0 -2.5698 -1.5410 -0.5856 N 0 0 0 0 0 0 -2.3048 -2.3260 0.4686 C 0 0 0 0 0 0 -1.5085 -2.0491 1.3707 O 0 0 0 0 0 0 -3.0361 -3.6676 0.5093 C 0 0 0 0 0 0 -4.7042 -3.6061 1.2424 S 0 0 0 0 0 0 -5.4389 -2.0178 0.9158 C 0 0 0 0 0 0 -5.6350 -1.1860 2.0389 C 0 0 0 0 0 0 -6.2838 0.0566 1.9184 C 0 0 0 0 0 0 -6.7613 0.4742 0.6646 C 0 0 0 0 0 0 -6.5717 -0.3477 -0.4621 C 0 0 0 0 0 0 -5.8994 -1.5865 -0.3648 C 0 0 0 0 0 0 -5.6968 -2.3547 -1.6419 C 0 0 0 0 0 0 -4.5441 -2.7549 -1.9253 O 0 0 0 0 0 0 -1.2297 3.8569 -0.4646 H 0 0 0 0 0 0 -0.1363 3.0371 0.6543 H 0 0 0 0 0 0 0.3083 3.2144 -1.0459 H 0 0 0 0 0 0 -1.1328 0.4070 1.0734 H 0 0 0 0 0 0 -3.2604 -1.9322 -1.2488 H 0 0 0 0 0 0 -3.0931 -4.0911 -0.4927 H 0 0 0 0 0 0 -2.4412 -4.3722 1.0890 H 0 0 0 0 0 0 -5.2900 -1.5162 3.0069 H 0 0 0 0 0 0 -6.4251 0.6794 2.7883 H 0 0 0 0 0 0 -7.2694 1.4210 0.5591 H 0 0 0 0 0 0 -6.9282 -0.0315 -1.4326 H 0 0 0 0 0 0 -6.6599 -2.4623 -2.4312 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04419392 > -14.68 > 7.54456e-05 > 1 > ZINC04419392-723 $$$$ ZINC04422236 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 6.4469 0.8149 0.5028 C 0 0 0 0 0 0 6.7142 -0.6803 0.5765 C 0 0 0 0 0 0 8.0453 -1.1332 0.6825 C 0 0 0 0 0 0 8.3244 -2.5090 0.7479 C 0 0 0 0 0 0 7.2751 -3.4428 0.6952 C 0 0 0 0 0 0 5.9377 -3.0097 0.5823 C 0 0 0 0 0 0 5.6514 -1.6184 0.5450 C 0 0 0 0 0 0 4.3201 -1.1486 0.4166 N 0 0 0 0 0 0 3.3740 -1.1996 1.3673 C 0 0 0 0 0 0 3.5481 -1.8151 2.4260 O 0 0 0 0 0 0 2.0090 -0.6030 1.0666 C 0 0 0 0 0 0 1.7908 0.6493 0.3975 C 0 0 0 0 0 0 0.5378 1.1694 0.2680 N 0 0 0 0 0 0 -0.4836 0.4584 0.7811 C 0 0 0 0 0 0 -0.2781 -0.7777 1.4223 C 0 0 0 0 0 0 0.9529 -1.3082 1.5690 N 0 0 0 0 0 0 2.9049 1.4513 -0.2233 C 0 0 0 0 0 0 3.0903 2.6338 0.1332 O 0 0 0 0 0 0 4.8360 -4.0528 0.4885 C 0 0 0 0 0 0 10.2347 -3.1474 0.9031 Br 0 0 0 0 0 0 5.6376 1.1058 1.1736 H 0 0 0 0 0 0 7.3260 1.3962 0.7778 H 0 0 0 0 0 0 6.1604 1.0985 -0.5104 H 0 0 0 0 0 0 8.8600 -0.4259 0.7130 H 0 0 0 0 0 0 7.5059 -4.4962 0.7350 H 0 0 0 0 0 0 4.1356 -0.4354 -0.3115 H 0 0 0 0 0 0 -1.4738 0.8753 0.6749 H 0 0 0 0 0 0 -1.1066 -1.3401 1.8261 H 0 0 0 0 0 0 4.0907 -3.7659 -0.2537 H 0 0 0 0 0 0 5.2335 -5.0252 0.1994 H 0 0 0 0 0 0 4.3376 -4.1621 1.4518 H 0 0 0 0 0 0 3.6364 0.8817 -1.0667 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 2 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC04422236 > 39.2806 > 0.000116852 > 1 > ZINC04422236-724 $$$$ ZINC04424167 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 0.7591 4.3763 -3.5318 C 0 0 0 0 0 0 0.4223 5.0101 -4.7447 C 0 0 0 0 0 0 0.0564 6.3692 -4.7536 C 0 0 0 0 0 0 0.0306 7.0968 -3.5489 C 0 0 0 0 0 0 0.3663 6.4640 -2.3352 C 0 0 0 0 0 0 0.7228 5.0971 -2.3131 C 0 0 0 0 0 0 1.0967 4.4420 -1.0110 C 0 0 0 0 0 0 1.5310 5.1108 -0.0715 O 0 0 0 0 0 0 0.8546 3.1324 -0.9492 N 0 0 0 0 0 0 1.4527 2.1807 -0.0568 C 0 0 2 0 0 0 0.8684 2.2264 1.3674 C 0 0 0 0 0 0 2.0705 1.9015 2.2344 C 0 0 0 0 0 0 3.2387 2.2208 1.3194 C 0 0 0 0 0 0 4.3927 2.3378 1.7324 O 0 0 0 0 0 0 2.8331 2.3896 0.0503 O 0 0 0 0 0 0 1.2510 0.7719 -0.7704 C 0 0 0 0 0 0 1.4040 -0.2464 -0.0645 O 0 0 0 0 0 0 -0.3546 7.1456 -6.2388 Cl 0 0 0 0 0 0 1.0482 3.3328 -3.5478 H 0 0 0 0 0 0 0.4486 4.4504 -5.6680 H 0 0 0 0 0 0 -0.2438 8.1409 -3.5558 H 0 0 0 0 0 0 0.3520 7.0273 -1.4126 H 0 0 0 0 0 0 0.5977 2.6155 -1.7912 H 0 0 0 0 0 0 0.4847 3.2213 1.5906 H 0 0 0 0 0 0 0.0611 1.5013 1.4776 H 0 0 0 0 0 0 2.1015 2.4879 3.1512 H 0 0 0 0 0 0 2.1013 0.8392 2.4777 H 0 0 0 0 0 0 0.9015 0.8356 -1.9761 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC04424167 > 10_R_15_9_16_11 > -52.3238 > 0.000103518 > 1 > 10_R_15_9_16_11 > 10_R_15_9_16_11 > ZINC04424167-725 $$$$ ZINC04440624 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.6201 3.4894 -3.3855 C 0 0 0 0 0 0 -1.4390 2.2811 -2.6483 C 0 0 0 0 0 0 -1.6273 2.4431 -1.3012 C 0 0 0 0 0 0 -2.0423 4.0911 -0.9073 S 0 0 0 0 0 0 -1.9579 4.5543 -2.5892 C 0 0 0 0 0 0 -1.4672 1.1950 -0.0358 S 0 0 0 0 0 0 -2.4853 0.1688 -0.3095 O 0 0 0 0 0 0 -1.4506 1.8882 1.2625 O 0 0 0 0 0 0 0.0606 0.4715 -0.2542 N 0 0 2 0 0 0 1.2384 1.3249 -0.2511 C 0 0 1 0 0 0 0.9712 2.3570 -0.0190 H 0 0 0 0 0 0 2.3039 0.8124 0.7390 C 0 0 0 0 0 0 1.8891 1.0444 2.1616 C 0 0 0 0 0 0 1.0636 0.2669 2.9458 C 0 0 0 0 0 0 0.9298 0.9277 4.1555 N 0 0 0 0 0 0 0.3437 0.6541 4.9286 H 0 0 0 0 0 0 1.6561 2.0420 4.0698 C 0 0 0 0 0 0 2.2708 2.1704 2.9034 N 0 0 0 0 0 0 1.7602 1.2856 -1.6869 C 0 0 0 0 0 0 1.1231 0.5273 -2.4625 O 0 0 0 0 0 0 -1.4808 3.5278 -4.4561 H 0 0 0 0 0 0 -1.1530 1.3478 -3.1127 H 0 0 0 0 0 0 -2.1347 5.5786 -2.8783 H 0 0 0 0 0 0 0.1491 0.1582 -1.2448 H 0 0 0 0 0 0 2.4846 -0.2501 0.5785 H 0 0 0 0 0 0 3.2545 1.3193 0.5674 H 0 0 0 0 0 0 0.5485 -0.6502 2.7023 H 0 0 0 0 0 0 1.7314 2.7733 4.8616 H 0 0 0 0 0 0 2.7385 1.9936 -1.9903 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 19 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 26 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC04440624 > 10_S_9_19_12_11 > -64.693 > 5.98031e-05 > 1 > 9_S_6_10_24 > 10_S_9_19_12_11 > 9_S_6_10_24 > 10_S_9_19_12_11 > ZINC04440624-726 $$$$ ZINC04440714 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 0.6650 2.5775 -1.0677 C 0 0 0 0 0 0 1.9501 1.9976 -1.1015 C 0 0 0 0 0 0 2.1098 0.6159 -0.8723 C 0 0 0 0 0 0 0.9771 -0.1807 -0.6107 C 0 0 0 0 0 0 -0.3061 0.3968 -0.5793 C 0 0 0 0 0 0 -0.4656 1.7775 -0.8058 C 0 0 0 0 0 0 -1.4301 -0.4951 -0.2939 C 0 0 0 0 0 0 -1.2585 -1.8175 -0.0654 C 0 0 0 0 0 0 0.0836 -2.4193 -0.1333 C 0 0 0 0 0 0 0.3160 -3.6211 -0.0209 O 0 0 0 0 0 0 1.1020 -1.5716 -0.3767 N 0 0 0 0 0 0 2.0199 -1.9814 -0.3974 H 0 0 0 0 0 0 -2.3686 -2.7120 0.2405 C 0 0 0 0 0 0 -3.3067 -2.6022 1.2107 C 0 0 0 0 0 0 -3.4401 -1.5744 2.2441 C 0 0 0 0 0 0 -2.7181 -0.5800 2.3447 O 0 0 0 0 0 0 -4.4904 -1.8193 3.0592 N 0 0 0 0 0 0 -5.2986 -2.8671 2.7515 C 0 0 0 0 0 0 -6.7823 -3.3189 3.3849 S 0 0 0 0 0 0 -4.6103 -3.7455 1.4268 S 0 0 0 0 0 0 -4.7813 -0.9186 4.1927 C 0 0 0 0 0 0 -4.1181 -1.4445 5.4650 C 0 0 0 0 0 0 -3.5608 -2.5650 5.4103 O 0 0 0 0 0 0 0.5452 3.6381 -1.2348 H 0 0 0 0 0 0 2.8147 2.6149 -1.2968 H 0 0 0 0 0 0 3.0974 0.1794 -0.8939 H 0 0 0 0 0 0 -1.4489 2.2234 -0.7682 H 0 0 0 0 0 0 -2.4139 -0.0541 -0.2400 H 0 0 0 0 0 0 -2.4554 -3.5726 -0.4060 H 0 0 0 0 0 0 -4.4078 0.0903 4.0167 H 0 0 0 0 0 0 -5.8467 -0.7963 4.3807 H 0 0 0 0 0 0 -4.1952 -0.7150 6.4739 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 20 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 23 2 0 0 0 22 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04440714 > -36.0547 > 7.99457e-05 > 1 > ZINC04440714-727 $$$$ ZINC04440714 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -2.0533 1.3605 7.4584 C 0 0 0 0 0 0 -2.8534 0.5774 8.3110 C 0 0 0 0 0 0 -3.7622 -0.3498 7.7644 C 0 0 0 0 0 0 -3.8886 -0.5161 6.3707 C 0 0 0 0 0 0 -3.0800 0.2846 5.5251 C 0 0 0 0 0 0 -2.1661 1.2147 6.0628 C 0 0 0 0 0 0 -3.2055 0.1333 4.1317 C 0 0 0 0 0 0 -4.1233 -0.8060 3.6180 C 0 0 0 0 0 0 -4.8652 -1.5631 4.5493 C 0 0 0 0 0 0 -4.7668 -1.4129 5.8809 N 0 0 0 0 0 0 -5.7252 -2.5116 4.0923 O 0 0 0 0 0 0 -4.3374 -0.9862 2.1657 C 0 0 0 0 0 0 -3.4582 -1.0686 1.1395 C 0 0 0 0 0 0 -1.9960 -1.1210 1.1796 C 0 0 0 0 0 0 -1.3158 -0.9974 2.2001 O 0 0 0 0 0 0 -1.4699 -1.2927 -0.0534 N 0 0 0 0 0 0 -2.3157 -1.2469 -1.1151 C 0 0 0 0 0 0 -1.9962 -1.1867 -2.7581 S 0 0 0 0 0 0 -3.9461 -1.1729 -0.5359 S 0 0 0 0 0 0 -0.0159 -1.4790 -0.2244 C 0 0 0 0 0 0 0.3149 -2.9719 -0.2284 C 0 0 0 0 0 0 -0.6420 -3.7798 -0.1761 O 0 0 0 0 0 0 -1.3477 2.0675 7.8733 H 0 0 0 0 0 0 -2.7672 0.6822 9.3828 H 0 0 0 0 0 0 -4.3748 -0.9589 8.4100 H 0 0 0 0 0 0 -1.5447 1.8074 5.4071 H 0 0 0 0 0 0 -2.6089 0.7382 3.4665 H 0 0 0 0 0 0 -5.4181 -2.8308 3.2588 H 0 0 0 0 0 0 -5.3807 -0.9692 1.8844 H 0 0 0 0 0 0 0.5528 -1.0141 0.5810 H 0 0 0 0 0 0 0.3699 -1.0325 -1.1395 H 0 0 0 0 0 0 1.5229 -3.2736 -0.2953 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 7 8 2 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 28 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04440714 > -67.7446 > 9.27808e-05 > 1 > ZINC04440714-728 $$$$ ZINC04441073 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 5.7645 -4.6837 -0.2111 C 0 0 0 0 0 0 4.7410 -3.7211 -0.1974 C 0 0 0 0 0 0 5.0541 -2.3614 0.0486 C 0 0 0 0 0 0 6.3266 -1.9940 0.3146 N 0 0 0 0 0 0 7.3093 -2.9141 0.3028 C 0 0 0 0 0 0 7.0825 -4.2760 0.0432 C 0 0 0 0 0 0 8.5996 -5.6112 0.0440 Br 0 0 0 0 0 0 4.0242 -1.3959 0.0983 N 0 0 0 0 0 0 2.9369 -1.2907 -0.6830 C 0 0 0 0 0 0 2.7106 -2.0777 -1.6112 O 0 0 0 0 0 0 1.8859 -0.2500 -0.3335 C 0 0 0 0 0 0 2.1550 1.1028 0.0704 C 0 0 0 0 0 0 1.1398 1.9946 0.2522 N 0 0 0 0 0 0 -0.1170 1.5581 0.0517 C 0 0 0 0 0 0 -0.3870 0.2297 -0.3251 C 0 0 0 0 0 0 0.5991 -0.6690 -0.5187 N 0 0 0 0 0 0 3.5418 1.6253 0.3476 C 0 0 0 0 0 0 3.9114 2.6973 -0.1765 O 0 0 0 0 0 0 5.5405 -5.7209 -0.4093 H 0 0 0 0 0 0 3.7221 -4.0268 -0.3851 H 0 0 0 0 0 0 8.3059 -2.5544 0.5114 H 0 0 0 0 0 0 4.2195 -0.5424 0.6532 H 0 0 0 0 0 0 -0.9141 2.2714 0.1986 H 0 0 0 0 0 0 -1.4000 -0.1108 -0.4788 H 0 0 0 0 0 0 4.2776 0.9604 1.1130 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 8 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC04441073 > 15.6593 > 0.000157172 > 1 > ZINC04441073-729 $$$$ ZINC04450536 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.1214 2.0363 -1.7599 C 0 0 0 0 0 0 -0.2849 1.3976 -0.5752 C 0 0 0 0 0 0 -0.1072 2.0709 0.6468 C 0 0 0 0 0 0 0.4339 3.3006 0.7395 N 0 0 0 0 0 0 0.8191 3.9004 -0.4021 C 0 0 0 0 0 0 0.6866 3.3189 -1.6721 C 0 0 0 0 0 0 1.5203 5.5049 -0.2288 S 0 0 0 0 0 0 1.5675 5.8449 1.5629 C 0 0 0 0 0 0 2.1804 7.1898 1.9534 C 0 0 0 0 0 0 2.1625 7.5245 3.1362 O 0 0 0 0 0 0 2.7005 7.9245 0.9604 N 0 0 0 0 0 0 3.3409 9.1760 1.0289 C 0 0 0 0 0 0 3.7383 9.7353 -0.1133 N 0 0 0 0 0 0 4.3884 10.9651 0.0892 C 0 0 0 0 0 0 4.4260 11.3220 1.4189 C 0 0 0 0 0 0 3.7020 10.1302 2.4637 S 0 0 0 0 0 0 4.8856 11.7410 -1.1125 C 0 0 0 0 0 0 6.1606 12.5421 -0.8081 C 0 0 0 0 0 0 6.0580 13.5290 -0.0433 O 0 0 0 0 0 0 0.0020 1.5518 -2.7179 H 0 0 0 0 0 0 -0.7238 0.4112 -0.5985 H 0 0 0 0 0 0 -0.4083 1.6087 1.5753 H 0 0 0 0 0 0 1.0142 3.8486 -2.5546 H 0 0 0 0 0 0 0.5519 5.8002 1.9565 H 0 0 0 0 0 0 2.1339 5.0550 2.0565 H 0 0 0 0 0 0 2.6302 7.5326 0.0345 H 0 0 0 0 0 0 4.8665 12.2264 1.8196 H 0 0 0 0 0 0 5.0908 11.0712 -1.9471 H 0 0 0 0 0 0 4.1246 12.4412 -1.4530 H 0 0 0 0 0 0 7.2122 12.1889 -1.3867 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 25 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04450536 > -55.4341 > 0.000115409 > 1 > ZINC04450536-730 $$$$ ZINC04451398 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 3.1215 -6.3521 0.0695 C 0 0 0 0 0 0 3.2550 -7.7520 -0.1170 C 0 0 0 0 0 0 2.1693 -8.6211 0.1434 C 0 0 0 0 0 0 0.9654 -8.0462 0.5851 C 0 0 0 0 0 0 0.8409 -6.6890 0.7622 C 0 0 0 0 0 0 1.9015 -5.7983 0.5199 C 0 0 0 0 0 0 -0.4689 -6.4841 1.1966 N 0 0 0 0 0 0 -1.1039 -7.6924 1.3060 C 0 0 0 0 0 0 -2.6470 -8.0412 1.8334 S 0 0 0 0 0 0 -0.2120 -8.6510 0.9090 O 0 0 0 0 0 0 -1.0293 -5.1774 1.5617 C 0 0 0 0 0 0 -0.9658 -4.2847 0.4089 N 0 0 0 0 0 0 -0.3697 -3.0800 0.3193 C 0 0 0 0 0 0 -0.0441 -2.3160 1.4604 C 0 0 0 0 0 0 0.6060 -1.0769 1.3169 C 0 0 0 0 0 0 0.9397 -0.5940 0.0378 C 0 0 0 0 0 0 0.6150 -1.3507 -1.1196 C 0 0 0 0 0 0 -0.0466 -2.5870 -0.9591 C 0 0 0 0 0 0 0.9635 -0.8770 -2.5084 C 0 0 0 0 0 0 1.5516 0.2256 -2.6254 O 0 0 0 0 0 0 1.5792 0.6071 -0.0625 O 0 0 0 0 0 0 3.9543 -5.6961 -0.1416 H 0 0 0 0 0 0 4.1943 -8.1557 -0.4662 H 0 0 0 0 0 0 2.2593 -9.6882 0.0044 H 0 0 0 0 0 0 1.7895 -4.7320 0.6555 H 0 0 0 0 0 0 -0.4531 -4.7915 2.4018 H 0 0 0 0 0 0 -2.0655 -5.2445 1.8946 H 0 0 0 0 0 0 -1.3103 -4.6488 -0.4694 H 0 0 0 0 0 0 -0.2931 -2.6554 2.4524 H 0 0 0 0 0 0 0.8534 -0.4906 2.1883 H 0 0 0 0 0 0 -0.2829 -3.1577 -1.8457 H 0 0 0 0 0 0 1.7027 0.7258 -1.0209 H 0 0 0 0 0 0 0.6654 -1.5922 -3.4905 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 21 32 1 0 0 0 M CHG 1 33 -1 M END > ZINC04451398 > 26.2028 > 7.97753e-05 > 1 > ZINC04451398-731 $$$$ ZINC04452220 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 0.0383 11.0888 -6.0823 C 0 0 0 0 0 0 -0.0569 12.0113 -5.0242 C 0 0 0 0 0 0 0.0231 11.5647 -3.6906 C 0 0 0 0 0 0 0.1989 10.1919 -3.3974 C 0 0 0 0 0 0 0.2935 9.2724 -4.4717 C 0 0 0 0 0 0 0.2134 9.7203 -5.8052 C 0 0 0 0 0 0 0.2791 9.7581 -1.9697 C 0 0 0 0 0 0 0.1981 10.5538 -1.0311 O 0 0 0 0 0 0 0.4689 8.2617 -1.7087 C 0 0 0 0 0 0 0.5560 7.8209 0.0547 S 0 0 0 0 0 0 0.7736 6.0744 0.0588 C 0 0 0 0 0 0 0.8839 5.3751 1.2716 C 0 0 0 0 0 0 1.0576 3.9747 1.2135 C 0 0 0 0 0 0 1.1136 3.3616 -0.0476 C 0 0 0 0 0 0 0.9886 4.1506 -1.2009 C 0 0 0 0 0 0 0.8206 5.5001 -1.1597 N 0 0 0 0 0 0 1.3199 1.5984 -0.1901 S 0 0 0 0 0 0 1.9443 1.2216 1.0871 O 0 0 0 0 0 0 2.1843 1.4506 -1.3698 O 0 0 0 0 0 0 -0.0228 11.4299 -7.1056 H 0 0 0 0 0 0 -0.1913 13.0627 -5.2332 H 0 0 0 0 0 0 -0.0516 12.2843 -2.8866 H 0 0 0 0 0 0 0.4282 8.2142 -4.2987 H 0 0 0 0 0 0 0.2868 9.0102 -6.6165 H 0 0 0 0 0 0 1.3873 7.9293 -2.1919 H 0 0 0 0 0 0 -0.3579 7.7134 -2.1597 H 0 0 0 0 0 0 0.8366 5.8899 2.2184 H 0 0 0 0 0 0 1.1445 3.3824 2.1123 H 0 0 0 0 0 0 1.0189 3.7016 -2.1826 H 0 0 0 0 0 0 -0.0598 1.1243 -0.3671 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04452220 > -23.2595 > 6.29179e-05 > 1 > ZINC04452220-732 $$$$ ZINC04454207 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 -1.0329 1.4915 8.3716 C 0 0 0 0 0 0 -0.8500 2.2860 7.2230 C 0 0 0 0 0 0 -1.8353 2.3066 6.2074 C 0 0 0 0 0 0 -3.0036 1.5227 6.3592 C 0 0 0 0 0 0 -3.1812 0.7272 7.5073 C 0 0 0 0 0 0 -2.1967 0.7112 8.5130 C 0 0 0 0 0 0 -4.6054 -0.2294 7.6762 Cl 0 0 0 0 0 0 -1.6506 3.1084 5.0355 N 0 0 0 0 0 0 -1.3673 2.4780 3.8664 C 0 0 0 0 0 0 -1.2030 1.2561 3.7877 O 0 0 0 0 0 0 -1.2048 3.2879 2.5637 C 0 0 2 0 0 0 0.0408 2.8078 1.8441 C 0 0 0 0 0 0 1.6375 2.9770 -0.0459 C 0 0 0 0 0 0 1.3926 3.5073 -1.4689 C 0 0 0 0 0 0 0.7217 4.7597 -1.3613 O 0 0 0 0 0 0 -1.3362 4.7651 2.8954 C 0 0 0 0 0 0 -1.5814 5.2800 4.0202 N 0 0 0 0 0 0 -1.7724 4.4692 5.1437 C 0 0 0 0 0 0 -2.0332 4.9926 6.2219 O 0 0 0 0 0 0 -1.1787 5.5934 1.8073 O 0 0 0 0 0 0 -0.2833 1.4832 9.1500 H 0 0 0 0 0 0 0.0439 2.8870 7.1368 H 0 0 0 0 0 0 -3.7719 1.5216 5.6005 H 0 0 0 0 0 0 -2.3389 0.1024 9.3947 H 0 0 0 0 0 0 0.5373 1.9031 2.1911 H 0 0 0 0 0 0 -2.0606 3.0152 1.9442 H 0 0 0 0 0 0 1.7399 1.8906 -0.0073 H 0 0 0 0 0 0 2.5368 3.4315 0.3743 H 0 0 0 0 0 0 0.7675 2.8165 -2.0384 H 0 0 0 0 0 0 2.3339 3.6154 -2.0119 H 0 0 0 0 0 0 0.6962 5.1701 -2.2216 H 0 0 0 0 0 0 -1.3755 6.4629 2.1419 H 0 0 0 0 0 0 0.5203 3.4091 0.8016 N 0 3 0 0 0 0 0.0888 4.2612 0.4135 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 8 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 26 1 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 12 33 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 20 32 1 0 0 0 33 34 1 0 0 0 M CHG 1 33 1 M END > ZINC04454207 > 11_R_9_16_12_26 > 12.5885 > 0.000127047 > 1 > 11_R_9_16_12_26 > 11_R_9_16_12_26 > ZINC04454207-733 $$$$ ZINC04454392 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 1.8988 -4.3247 -1.4424 C 0 0 0 0 0 0 2.3575 -3.0777 -1.9085 C 0 0 0 0 0 0 2.0502 -1.9021 -1.1962 C 0 0 0 0 0 0 1.2850 -1.9645 -0.0119 C 0 0 0 0 0 0 0.8208 -3.2174 0.4457 C 0 0 0 0 0 0 1.1290 -4.3936 -0.2653 C 0 0 0 0 0 0 0.9475 -0.6805 0.7434 C 0 0 1 0 0 0 1.6791 0.0545 0.4010 H 0 0 0 0 0 0 -0.4810 -0.1872 0.3745 C 0 0 0 0 0 0 -0.4862 1.0754 -0.4932 C 0 0 0 0 0 0 -0.9406 1.0237 -1.6369 O 0 0 0 0 0 0 0.0006 2.1754 0.0970 N 0 0 0 0 0 0 0.1414 3.4914 -0.3880 C 0 0 0 0 0 0 -0.3219 3.9147 -1.5768 N 0 0 0 0 0 0 -0.0487 5.2605 -1.7939 N 0 0 0 0 0 0 0.6059 5.7958 -0.7599 C 0 0 0 0 0 0 0.9519 4.7164 0.5772 S 0 0 0 0 0 0 1.1880 -0.8161 2.2739 C 0 0 0 0 0 0 1.2027 0.5128 3.0388 C 0 0 0 0 0 0 1.0859 1.5791 2.3917 O 0 0 0 0 0 0 2.1337 -5.2259 -1.9887 H 0 0 0 0 0 0 2.9426 -3.0185 -2.8141 H 0 0 0 0 0 0 2.3978 -0.9475 -1.5644 H 0 0 0 0 0 0 0.2246 -3.2785 1.3442 H 0 0 0 0 0 0 0.7717 -5.3470 0.0943 H 0 0 0 0 0 0 -1.0463 0.0451 1.2775 H 0 0 0 0 0 0 -1.0489 -0.9710 -0.1275 H 0 0 0 0 0 0 0.3967 2.0131 1.0435 H 0 0 0 0 0 0 0.8870 6.8373 -0.7838 H 0 0 0 0 0 0 0.4425 -1.4628 2.7340 H 0 0 0 0 0 0 2.1582 -1.2797 2.4504 H 0 0 0 0 0 0 1.3115 0.4398 4.2782 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 18 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04454392 > 7_S_4_18_9_8 > -37.0304 > 0.000104283 > 1 > 7_S_4_18_9_8 > 7_S_4_18_9_8 > ZINC04454392-734 $$$$ ZINC04457450 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -7.7208 1.0736 -0.9336 C 0 0 0 0 0 0 -8.9188 1.5599 -0.3764 C 0 0 0 0 0 0 -8.9131 2.7632 0.3556 C 0 0 0 0 0 0 -7.7166 3.4865 0.5295 C 0 0 0 0 0 0 -6.5107 3.0045 -0.0364 C 0 0 0 0 0 0 -6.5230 1.7950 -0.7639 C 0 0 0 0 0 0 -5.3692 3.7041 0.0820 N 0 0 0 0 0 0 -4.1703 3.4664 0.6239 C 0 0 0 0 0 0 -3.2877 4.5353 0.8450 C 0 0 0 0 0 0 -2.0317 4.2790 1.4226 C 0 0 0 0 0 0 -1.6904 2.9546 1.7641 C 0 0 0 0 0 0 -2.6469 1.9535 1.4999 C 0 0 0 0 0 0 -3.8542 2.1928 0.9437 N 0 0 0 0 0 0 -0.3899 2.6292 2.3711 N 0 3 0 0 0 0 0.3992 3.5457 2.5791 O 0 0 0 0 0 0 -0.1497 1.4567 2.6417 O 0 5 0 0 0 0 -7.7623 4.9609 1.5071 S 0 0 0 0 0 0 -8.0973 6.3089 0.3267 C 0 0 0 0 0 0 -6.9866 6.7419 -0.6276 C 0 0 0 0 0 0 -5.8418 6.2719 -0.4377 O 0 0 0 0 0 0 -7.7160 0.1519 -1.4954 H 0 0 0 0 0 0 -9.8401 1.0122 -0.5066 H 0 0 0 0 0 0 -9.8265 3.1374 0.7919 H 0 0 0 0 0 0 -5.6041 1.4274 -1.1960 H 0 0 0 0 0 0 -5.5465 4.7254 -0.0558 H 0 0 0 0 0 0 -3.5793 5.5432 0.5737 H 0 0 0 0 0 0 -1.3463 5.0946 1.5979 H 0 0 0 0 0 0 -2.4478 0.9189 1.7371 H 0 0 0 0 0 0 -8.9656 6.0360 -0.2716 H 0 0 0 0 0 0 -8.3801 7.1908 0.8993 H 0 0 0 0 0 0 -7.3026 7.5317 -1.5407 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 M CHG 3 14 1 16 -1 31 -1 M END > ZINC04457450 > -54.3598 > 0.000102892 > 1 > ZINC04457450-735 $$$$ ZINC04464647 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -3.5505 -2.4187 0.2156 C 0 0 0 0 0 0 -3.7474 -1.0931 0.6351 C 0 0 0 0 0 0 -2.6869 -0.1715 0.5724 C 0 0 0 0 0 0 -1.4107 -0.5628 0.0923 C 0 0 0 0 0 0 -1.2079 -1.9106 -0.3439 C 0 0 0 0 0 0 -2.2916 -2.8171 -0.2693 C 0 0 0 0 0 0 0.1173 -2.4219 -0.8837 C 0 0 0 0 0 0 1.0921 -1.6365 -0.9796 O 0 0 0 0 0 0 -0.3185 0.3460 0.0118 N 0 0 0 0 0 0 -0.1353 1.5840 0.4956 C 0 0 0 0 0 0 -1.0014 2.2635 1.0520 O 0 0 0 0 0 0 1.2248 2.1766 0.2388 C 0 0 0 0 0 0 2.3755 1.3544 0.1116 C 0 0 0 0 0 0 3.6475 1.9218 -0.1129 C 0 0 0 0 0 0 3.7667 3.3202 -0.1992 C 0 0 0 0 0 0 2.6419 4.1399 -0.0634 C 0 0 0 0 0 0 1.3692 3.5825 0.1590 C 0 0 0 0 0 0 2.8496 5.4553 -0.1566 N 0 0 0 0 0 0 4.5100 5.5688 -0.4230 S 0 0 0 0 0 0 4.9318 3.9372 -0.4091 N 0 0 0 0 0 0 -4.3591 -3.1325 0.2603 H 0 0 0 0 0 0 -4.7116 -0.7789 1.0045 H 0 0 0 0 0 0 -2.8816 0.8378 0.8969 H 0 0 0 0 0 0 -2.1434 -3.8372 -0.5946 H 0 0 0 0 0 0 0.4924 -0.1079 -0.4273 H 0 0 0 0 0 0 2.2959 0.2771 0.1799 H 0 0 0 0 0 0 4.5118 1.2824 -0.2182 H 0 0 0 0 0 0 0.5042 4.2214 0.2665 H 0 0 0 0 0 0 0.2083 -3.6224 -1.2227 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 M CHG 1 29 -1 M END > ZINC04464647 > 11.6722 > 0.00012783 > 1 > ZINC04464647-736 $$$$ ZINC04465062 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 2.3935 1.4492 -1.1616 C 0 0 0 0 0 0 1.1446 2.0222 -1.4647 C 0 0 0 0 0 0 -0.0349 1.2441 -1.5514 C 0 0 0 0 0 0 0.0738 -0.1576 -1.3069 C 0 0 0 0 0 0 1.3334 -0.7204 -1.0036 C 0 0 0 0 0 0 2.5055 0.0638 -0.9302 C 0 0 0 0 0 0 3.7958 -0.5411 -0.6328 C 0 0 0 0 0 0 5.0267 -0.0125 -0.3601 C 0 0 0 0 0 0 5.9120 -1.1126 -0.1844 C 0 0 0 0 0 0 5.1641 -2.2428 -0.3657 C 0 0 0 0 0 0 3.8734 -1.9022 -0.6302 O 0 0 0 0 0 0 5.5028 -3.6334 -0.3097 C 0 0 0 0 0 0 4.7673 -4.7377 -0.0579 C 0 0 0 0 0 0 3.3820 -4.8319 0.3579 C 0 0 0 0 0 0 2.5628 -3.9637 0.6340 O 0 0 0 0 0 0 3.1697 -6.1443 0.4509 N 0 0 0 0 0 0 4.2455 -6.8788 0.1706 C 0 0 0 0 0 0 4.3239 -8.1010 0.1899 O 0 0 0 0 0 0 5.2298 -6.0352 -0.1254 N 0 0 0 0 0 0 -1.2546 -1.2712 -1.3371 Cl 0 0 0 0 0 0 -1.3261 1.9577 -1.8988 C 0 0 0 0 0 0 -2.3725 1.3217 -2.1482 O 0 0 0 0 0 0 3.2589 2.0930 -1.1177 H 0 0 0 0 0 0 1.0808 3.0862 -1.6437 H 0 0 0 0 0 0 1.3824 -1.7841 -0.8189 H 0 0 0 0 0 0 5.2525 1.0408 -0.2988 H 0 0 0 0 0 0 6.9664 -1.0776 0.0453 H 0 0 0 0 0 0 6.5288 -3.8152 -0.5904 H 0 0 0 0 0 0 2.2837 -6.5349 0.7217 H 0 0 0 0 0 0 6.1653 -6.2961 -0.3892 H 0 0 0 0 0 0 -1.3115 3.2110 -1.9498 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 30 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04465062 > 7.50545 > 8.72817e-05 > 1 > ZINC04465062-737 $$$$ ZINC04466409 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 -3.2186 6.4168 0.0302 C 0 0 0 0 0 0 -4.1201 7.4975 0.0270 C 0 0 0 0 0 0 -5.5095 7.2699 0.0530 C 0 0 0 0 0 0 -6.0029 5.9421 0.0908 C 0 0 0 0 0 0 -5.0876 4.8647 0.0807 C 0 0 0 0 0 0 -3.6944 5.0871 0.0532 C 0 0 0 0 0 0 -2.7631 3.9375 0.0501 C 0 0 0 0 0 0 -1.4998 4.0501 0.0330 N 0 0 0 0 0 0 -0.6677 2.9255 0.0333 C 0 0 0 0 0 0 0.6791 3.1181 0.0045 N 0 0 0 0 0 0 1.0976 1.8485 0.0165 C 0 0 0 0 0 0 0.0785 0.9967 0.0498 N 0 0 0 0 0 0 0.2354 -0.0032 0.0628 H 0 0 0 0 0 0 -1.1022 1.6610 0.0623 N 0 0 0 0 0 0 2.4685 1.2447 -0.0002 C 0 0 0 0 0 0 2.5338 -0.0097 0.0187 O 0 0 0 0 0 0 -7.4436 5.6500 0.1338 N 0 3 0 0 0 0 -7.8559 4.7416 -0.5805 O 0 0 0 0 0 0 -8.1470 6.2814 0.9138 O 0 5 0 0 0 0 -6.7330 8.8811 -0.0155 Br 0 0 0 0 0 0 -2.1539 6.6116 0.0084 H 0 0 0 0 0 0 -3.7438 8.5097 -0.0034 H 0 0 0 0 0 0 -5.4705 3.8537 0.1009 H 0 0 0 0 0 0 -3.2410 2.9537 0.0642 H 0 0 0 0 0 0 3.4792 1.9807 -0.0314 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 20 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 M CHG 3 17 1 19 -1 25 -1 M END > ZINC04466409 > 11.4403 > 0.000165239 > 1 > ZINC04466409-738 $$$$ ZINC04466431 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.6700 5.4800 -3.5427 C 0 0 0 0 0 0 1.6029 6.2670 -4.7097 C 0 0 0 0 0 0 2.5331 7.3010 -4.9185 C 0 0 0 0 0 0 3.5251 7.5554 -3.9543 C 0 0 0 0 0 0 3.5899 6.7706 -2.7857 C 0 0 0 0 0 0 2.6751 5.7124 -2.5733 C 0 0 0 0 0 0 2.7748 4.9174 -1.3099 C 0 0 0 0 0 0 3.3924 5.3272 -0.3239 O 0 0 0 0 0 0 2.2504 3.4763 -1.2950 C 0 0 0 0 0 0 1.3139 3.1714 -0.0978 C 0 0 1 0 0 0 1.8258 3.4431 0.8260 H 0 0 0 0 0 0 0.0363 4.0269 -0.1546 C 0 0 0 0 0 0 -0.6073 4.1402 0.9091 O 0 0 0 0 0 0 1.0007 1.7450 0.0024 N 0 0 0 0 0 0 -0.0880 1.1246 0.4686 C 0 0 0 0 0 0 0.0109 -0.1998 0.4835 N 0 0 0 0 0 0 1.2882 -0.3543 0.0032 C 0 0 0 0 0 0 1.9284 0.7886 -0.2749 N 0 0 0 0 0 0 1.9176 -1.6853 -0.1825 N 0 3 0 0 0 0 1.2658 -2.6869 0.1076 O 0 0 0 0 0 0 3.0663 -1.7364 -0.6189 O 0 5 0 0 0 0 2.4426 8.4248 -6.5947 Br 0 0 0 0 0 0 0.9162 4.7207 -3.3914 H 0 0 0 0 0 0 0.8257 6.0842 -5.4364 H 0 0 0 0 0 0 4.2312 8.3569 -4.1090 H 0 0 0 0 0 0 4.3491 6.9811 -2.0454 H 0 0 0 0 0 0 3.1268 2.8334 -1.2434 H 0 0 0 0 0 0 1.7472 3.2243 -2.2248 H 0 0 0 0 0 0 -0.9705 1.6500 0.8104 H 0 0 0 0 0 0 -0.3206 4.4756 -1.2646 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 14 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 M CHG 3 19 1 21 -1 30 -1 M END > ZINC04466431 > 10_S_14_12_9_11 > 23.712 > 8.81146e-05 > 1 > 10_S_14_12_9_11 > 10_S_14_12_9_11 > ZINC04466431-739 $$$$ ZINC04467229 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 4.8807 5.6225 -1.4861 C 0 0 0 0 0 0 4.2635 4.8927 -2.5144 C 0 0 0 0 0 0 4.0081 3.5216 -2.3361 C 0 0 0 0 0 0 4.3602 2.8598 -1.1399 C 0 0 0 0 0 0 5.0191 3.5882 -0.0991 C 0 0 0 0 0 0 5.2517 4.9706 -0.2957 C 0 0 0 0 0 0 5.4714 3.0000 1.2173 C 0 0 0 0 0 0 5.8241 1.8039 1.2946 O 0 0 0 0 0 0 3.8754 1.1503 -1.0474 S 0 0 0 0 0 0 2.8362 0.9501 0.4383 C 0 0 0 0 0 0 1.4626 1.6061 0.3808 C 0 0 0 0 0 0 0.4398 0.8507 0.2395 N 0 0 0 0 0 0 -0.7742 1.6102 0.2521 O 0 0 0 0 0 0 1.4494 3.0958 0.4623 C 0 0 0 0 0 0 0.8407 3.8661 -0.5559 C 0 0 0 0 0 0 0.8613 5.2741 -0.5055 C 0 0 0 0 0 0 1.4992 5.9308 0.5624 C 0 0 0 0 0 0 2.1089 5.1778 1.5817 C 0 0 0 0 0 0 2.0777 3.7701 1.5349 C 0 0 0 0 0 0 1.5209 7.2846 0.6058 F 0 0 0 0 0 0 5.0733 6.6784 -1.6024 H 0 0 0 0 0 0 3.9765 5.3828 -3.4319 H 0 0 0 0 0 0 3.5149 2.9665 -3.1193 H 0 0 0 0 0 0 5.7299 5.5322 0.4946 H 0 0 0 0 0 0 3.3631 1.2889 1.3260 H 0 0 0 0 0 0 2.7087 -0.1217 0.5879 H 0 0 0 0 0 0 -1.4306 0.9301 0.2262 H 0 0 0 0 0 0 0.3638 3.3651 -1.3850 H 0 0 0 0 0 0 0.3990 5.8525 -1.2899 H 0 0 0 0 0 0 2.6267 5.6728 2.3898 H 0 0 0 0 0 0 2.5829 3.2163 2.3146 H 0 0 0 0 0 0 5.4733 3.7483 2.2221 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 10 26 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 27 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M CHG 1 32 -1 M END > ZINC04467229 > 40.6412 > 9.27318e-05 > 1 > ZINC04467229-740 $$$$ ZINC04467331 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -2.8710 5.9785 5.9764 C 0 0 0 0 0 0 -3.7576 5.8226 4.9000 C 0 0 0 0 0 0 -3.2864 5.3202 3.6750 C 0 0 0 0 0 0 -1.9244 4.9686 3.5017 C 0 0 0 0 0 0 -1.0188 5.1122 4.6003 C 0 0 0 0 0 0 -1.5176 5.6296 5.8197 C 0 0 0 0 0 0 0.4716 4.8463 4.5388 C 0 0 0 0 0 0 1.2526 5.5661 5.1589 O 0 0 0 0 0 0 0.9415 3.7842 3.8933 N 0 0 0 0 0 0 -1.5048 4.4167 2.2630 N 0 0 0 0 0 0 -1.9599 4.6127 1.0174 C 0 0 0 0 0 0 -2.7902 5.4622 0.6871 O 0 0 0 0 0 0 -1.2895 3.7001 -0.0121 C 0 0 2 0 0 0 -0.2194 3.9130 0.0468 H 0 0 0 0 0 0 -1.7390 3.8256 -1.4968 C 0 0 2 0 0 0 -1.9999 4.8247 -1.8473 H 0 0 0 0 0 0 -2.8659 2.7838 -1.5640 C 0 0 0 0 0 0 -1.9654 1.6281 -1.0970 C 0 0 2 0 0 0 -2.4273 0.6408 -1.0971 H 0 0 0 0 0 0 -1.5874 2.1942 0.2990 C 0 0 1 0 0 0 -2.4558 2.0898 0.9518 H 0 0 0 0 0 0 -0.4224 1.5338 1.0475 C 0 0 0 0 0 0 -0.0345 2.1459 2.0733 O 0 0 0 0 0 0 -0.8122 1.7985 -2.0666 C 0 0 0 0 0 0 -0.6907 3.1035 -2.3202 C 0 0 0 0 0 0 -3.2236 6.3688 6.9195 H 0 0 0 0 0 0 -4.7991 6.0849 5.0086 H 0 0 0 0 0 0 -3.9909 5.1963 2.8657 H 0 0 0 0 0 0 -0.8410 5.7672 6.6511 H 0 0 0 0 0 0 0.3870 3.1200 3.3217 H 0 0 0 0 0 0 1.9324 3.6355 3.9006 H 0 0 0 0 0 0 -0.8148 3.6578 2.2979 H 0 0 0 0 0 0 -3.2545 2.6404 -2.5740 H 0 0 0 0 0 0 -3.7020 2.9972 -0.8949 H 0 0 0 0 0 0 -0.1844 0.9892 -2.4097 H 0 0 0 0 0 0 0.0616 3.5890 -2.9229 H 0 0 0 0 0 0 0.0352 0.4494 0.6364 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 10 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 11 1 0 0 0 10 32 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 33 1 0 0 0 17 34 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 22 37 1 0 0 0 24 25 2 0 0 0 24 35 1 0 0 0 25 36 1 0 0 0 M CHG 1 37 -1 M END > ZINC04467331 > 13_R_11_20_15_14 > 15_R_13_25_17_16 > 18_S_20_24_17_19 > 20_R_22_13_18_21 > 11.4948 > 0.000119315 > 1 > 13_R_11_20_15_14 > 15_R_13_25_17_16 > 18_S_20_24_17_19 > 20_R_22_13_18_21 > 13_R_11_20_15_14 > 15_R_13_25_17_16 > 18_S_20_24_17_19 > 20_R_22_13_18_21 > ZINC04467331-741 $$$$ ZINC04467345 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 1.8462 1.0578 7.2101 C 0 0 0 0 0 0 0.4392 1.0163 7.1718 C 0 0 0 0 0 0 -0.2354 1.1867 5.9478 C 0 0 0 0 0 0 0.5065 1.3969 4.7701 C 0 0 0 0 0 0 1.9304 1.4435 4.7823 C 0 0 0 0 0 0 2.5771 1.2685 6.0244 C 0 0 0 0 0 0 2.5392 1.6519 3.5561 N 0 0 0 0 0 0 1.6163 1.7830 2.5871 C 0 0 0 0 0 0 -0.0702 1.6375 3.1264 S 0 0 0 0 0 0 1.9643 2.0248 1.2316 N 0 0 0 0 0 0 1.2474 1.8278 0.0631 C 0 0 0 0 0 0 1.9894 2.2084 -1.0089 C 0 0 0 0 0 0 3.2001 2.6770 -0.4139 C 0 0 0 0 0 0 3.1770 2.5390 0.9163 N 0 0 0 0 0 0 4.4517 3.2333 -1.0643 C 0 0 0 0 0 0 4.1509 3.8980 -2.4144 C 0 0 0 0 0 0 4.0078 3.1498 -3.4084 O 0 0 0 0 0 0 -0.0124 1.3089 -0.0028 O 0 0 0 0 0 0 2.3678 0.9291 8.1481 H 0 0 0 0 0 0 -0.1207 0.8557 8.0834 H 0 0 0 0 0 0 -1.3142 1.1595 5.9052 H 0 0 0 0 0 0 3.6558 1.3034 6.0443 H 0 0 0 0 0 0 1.7337 2.1812 -2.0590 H 0 0 0 0 0 0 4.9286 3.9676 -0.4159 H 0 0 0 0 0 0 5.1770 2.4383 -1.2290 H 0 0 0 0 0 0 -0.3580 1.2916 0.8733 H 0 0 0 0 0 0 4.1164 5.1488 -2.4482 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 24 1 0 0 0 15 25 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 18 26 1 0 0 0 M CHG 1 27 -1 M END > ZINC04467345 > 32.22 > 0.000259886 > 1 > ZINC04467345-742 $$$$ ZINC04468700 3D Structure written by MMmdl. 30 33 0 0 1 0 999 V2000 -0.2262 1.0757 -0.2899 C 0 0 0 0 0 0 -1.3850 1.8425 -0.0645 C 0 0 0 0 0 0 -1.2757 3.2207 0.2022 C 0 0 0 0 0 0 -0.0119 3.8416 0.2439 C 0 0 0 0 0 0 1.1538 3.0714 0.0070 C 0 0 0 0 0 0 1.0418 1.6869 -0.2549 C 0 0 0 0 0 0 2.4909 3.8059 0.0353 C 0 0 1 0 0 0 2.7907 3.8692 1.0825 H 0 0 0 0 0 0 3.6215 3.1086 -0.6983 C 0 0 0 0 0 0 4.0312 3.3765 -1.9373 C 0 0 0 0 0 0 5.1431 2.6738 -2.3568 N 0 0 0 0 0 0 5.5656 2.7888 -3.2641 H 0 0 0 0 0 0 5.6791 1.8180 -1.4154 C 0 0 0 0 0 0 6.6578 1.0847 -1.5312 O 0 0 0 0 0 0 4.6790 1.9441 0.0858 S 0 0 0 0 0 0 3.3391 4.5644 -3.0278 S 0 0 0 0 0 0 1.9780 5.2849 -2.0374 C 0 0 1 0 0 0 1.1163 4.6477 -2.2343 H 0 0 0 0 0 0 2.2843 5.2446 -0.5008 C 0 0 1 0 0 0 3.1993 5.8165 -0.3445 H 0 0 0 0 0 0 1.1978 5.9104 0.3725 C 0 0 0 0 0 0 1.3998 6.9798 0.9463 O 0 0 0 0 0 0 0.0494 5.1905 0.5241 O 0 0 0 0 0 0 1.5600 6.6926 -2.4722 C 0 0 0 0 0 0 2.4590 7.5584 -2.5297 O 0 0 0 0 0 0 -0.3096 0.0190 -0.4982 H 0 0 0 0 0 0 -2.3590 1.3775 -0.0996 H 0 0 0 0 0 0 -2.1634 3.8126 0.3712 H 0 0 0 0 0 0 1.9173 1.0835 -0.4397 H 0 0 0 0 0 0 0.3497 6.8696 -2.7280 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 23 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 7 19 1 0 0 0 7 9 1 0 0 0 9 15 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 25 2 0 0 0 24 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04468700 > 7_S_9_5_19_8 > 17_S_16_24_19_18 > 19_R_17_21_7_20 > -4.49908 > 0.000152641 > 1 > 7_S_9_5_19_8 > 17_S_16_24_19_18 > 19_R_17_21_7_20 > 7_S_9_5_19_8 > 17_S_16_24_19_18 > 19_R_17_21_7_20 > ZINC04468700-743 $$$$ ZINC04468715 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -1.2730 -0.6923 -0.0878 C 0 0 0 0 0 0 -0.8510 -1.8756 -0.6471 C 0 0 0 0 0 0 0.8632 -1.9576 -0.9433 S 0 0 0 0 0 0 1.0810 -0.3344 -0.3058 C 0 0 0 0 0 0 -0.1623 0.2166 0.1220 C 0 0 0 0 0 0 -0.0635 1.5235 0.6509 C 0 0 0 0 0 0 1.1322 2.1426 0.7144 N 0 0 0 0 0 0 2.2089 1.5010 0.2703 C 0 0 0 0 0 0 2.2953 0.2768 -0.2442 N 0 0 0 0 0 0 -1.1326 2.1833 1.1146 N 0 0 0 0 0 0 -1.2760 3.5160 0.7443 N 0 0 0 0 0 0 -2.3777 3.9026 0.0942 C 0 0 0 0 0 0 -3.2965 3.1087 -0.1269 O 0 0 0 0 0 0 -2.4358 5.3465 -0.3806 C 0 0 0 0 0 0 -3.7212 6.0607 0.0774 C 0 0 0 0 0 0 -3.7180 7.5383 -0.3025 C 0 0 0 0 0 0 -2.7304 7.9879 -0.9254 O 0 0 0 0 0 0 -2.2978 -0.4480 0.1578 H 0 0 0 0 0 0 -1.4635 -2.7249 -0.9162 H 0 0 0 0 0 0 3.1395 2.0443 0.3444 H 0 0 0 0 0 0 -2.0017 1.6860 0.9604 H 0 0 0 0 0 0 -0.4658 4.1055 0.8835 H 0 0 0 0 0 0 -1.5623 5.8899 -0.0172 H 0 0 0 0 0 0 -2.3771 5.3591 -1.4691 H 0 0 0 0 0 0 -4.5990 5.5954 -0.3705 H 0 0 0 0 0 0 -3.8364 5.9918 1.1586 H 0 0 0 0 0 0 -4.7123 8.2021 0.0559 O 0 5 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 10 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 20 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC04468715 > -90.9578 > 0.000106249 > 1 > ZINC04468715-744 $$$$ ZINC04473017 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.6579 0.0641 -2.6420 C 0 0 0 0 0 0 1.7116 0.9801 -2.5589 C 0 0 0 0 0 0 2.3691 1.2112 -1.4134 N 0 0 0 0 0 0 2.0390 0.4257 -0.3910 C 0 0 0 0 0 0 1.0072 -0.4053 -0.3216 N 0 0 0 0 0 0 0.3495 -0.6277 -1.4652 C 0 0 0 0 0 0 2.8990 0.7085 1.1534 S 0 0 0 0 0 0 4.4564 1.4048 0.6591 C 0 0 0 0 0 0 5.4512 0.8323 -0.1839 C 0 0 0 0 0 0 6.6217 1.5852 -0.4178 C 0 0 0 0 0 0 6.8215 2.8513 0.1767 C 0 0 0 0 0 0 5.7965 3.3480 1.0353 C 0 0 0 0 0 0 5.8453 4.5281 1.6805 N 0 0 0 0 0 0 8.0738 3.5905 -0.1123 N 0 3 0 0 0 0 8.9028 3.0698 -0.8470 O 0 0 0 0 0 0 8.2323 4.6979 0.3972 O 0 5 0 0 0 0 5.3601 -0.5094 -0.8570 C 0 0 0 0 0 0 4.4078 -1.2726 -0.6166 O 0 0 0 0 0 0 0.1256 -0.1141 -3.5634 H 0 0 0 0 0 0 2.0073 1.5648 -3.4172 H 0 0 0 0 0 0 -0.4569 -1.3454 -1.4354 H 0 0 0 0 0 0 7.3819 1.1712 -1.0664 H 0 0 0 0 0 0 5.1069 4.8770 2.2722 H 0 0 0 0 0 0 6.6502 5.1370 1.5592 H 0 0 0 0 0 0 4.6835 2.6114 1.2409 N 0 3 0 0 0 0 3.9294 2.9341 1.8466 H 0 0 0 0 0 0 6.2809 -0.8082 -1.6465 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 25 2 0 0 0 13 23 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 25 26 1 0 0 0 M CHG 4 14 1 16 -1 25 1 27 -1 M END > ZINC04473017 > -107.004 > 0.000123227 > 1 > ZINC04473017-745 $$$$ ZINC04473856 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 0.8920 4.1403 -3.5072 C 0 0 0 0 0 0 1.8816 4.9930 -2.9411 C 0 0 0 0 0 0 1.5755 5.0425 -1.6144 C 0 0 0 0 0 0 0.4858 4.2989 -1.3009 O 0 0 0 0 0 0 0.0701 3.7457 -2.4821 C 0 0 0 0 0 0 -1.1120 2.8627 -2.5033 C 0 0 0 0 0 0 -1.4472 2.2976 -3.5440 O 0 0 0 0 0 0 -1.7499 2.7239 -1.3394 N 0 0 0 0 0 0 -2.9193 1.9599 -1.2239 N 0 0 0 0 0 0 -3.3164 1.5720 -0.0112 C 0 0 0 0 0 0 -2.5573 1.6175 0.9630 O 0 0 0 0 0 0 -4.7577 1.0235 0.1052 C 0 0 1 0 0 0 -4.9210 0.4317 -0.7970 H 0 0 0 0 0 0 -4.9401 0.0621 1.3106 C 0 0 0 0 0 0 -5.2091 0.7873 2.6205 C 0 0 0 0 0 0 -5.5821 2.0768 2.6903 C 0 0 0 0 0 0 -5.7805 2.9581 1.4688 C 0 0 0 0 0 0 -5.8455 2.1406 0.1535 C 0 0 1 0 0 0 -6.8151 1.6445 0.1245 H 0 0 0 0 0 0 -5.8428 3.0593 -1.0871 C 0 0 0 0 0 0 -5.3860 2.5846 -2.1526 O 0 0 0 0 0 0 2.6150 6.0893 -0.2358 Br 0 0 0 0 0 0 0.7755 3.8408 -4.5389 H 0 0 0 0 0 0 2.6997 5.4986 -3.4312 H 0 0 0 0 0 0 -1.4954 3.1366 -0.4535 H 0 0 0 0 0 0 -3.6238 2.1642 -1.9461 H 0 0 0 0 0 0 -5.7721 -0.6155 1.1205 H 0 0 0 0 0 0 -4.0544 -0.5630 1.4316 H 0 0 0 0 0 0 -5.0923 0.2126 3.5267 H 0 0 0 0 0 0 -5.7396 2.5431 3.6512 H 0 0 0 0 0 0 -4.9682 3.6850 1.4267 H 0 0 0 0 0 0 -6.7015 3.5303 1.5861 H 0 0 0 0 0 0 -6.2702 4.2243 -0.9538 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04473856 > 12_S_10_18_14_13 > 18_R_20_12_17_19 > -40.9313 > 9.46232e-05 > 1 > 12_S_10_18_14_13 > 18_R_20_12_17_19 > 12_S_10_18_14_13 > 18_R_20_12_17_19 > ZINC04473856-746 $$$$ ZINC04474494 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 1.1876 4.6760 5.0056 C 0 0 0 0 0 0 1.7624 5.2033 6.1752 C 0 0 0 0 0 0 2.9931 5.8840 6.1173 C 0 0 0 0 0 0 3.6611 6.0428 4.8784 C 0 0 0 0 0 0 3.0715 5.5138 3.7072 C 0 0 0 0 0 0 1.8396 4.8211 3.7663 C 0 0 0 0 0 0 1.1859 4.2647 2.6403 N 0 0 0 0 0 0 1.6306 4.0066 1.3998 C 0 0 0 0 0 0 2.7437 4.3154 0.9705 O 0 0 0 0 0 0 0.5858 3.3315 0.5108 C 0 0 1 0 0 0 -0.2443 4.0358 0.4220 H 0 0 0 0 0 0 1.0134 2.8872 -0.9083 C 0 0 2 0 0 0 1.7759 3.4883 -1.4048 H 0 0 0 0 0 0 -0.2367 2.6428 -1.7221 C 0 0 0 0 0 0 -0.7755 1.5309 -1.2312 C 0 0 0 0 0 0 0.1592 1.0624 -0.1368 C 0 0 2 0 0 0 0.1456 -0.0099 0.0590 H 0 0 0 0 0 0 0.1315 1.9746 1.1089 C 0 0 2 0 0 0 0.8602 1.5889 1.8232 H 0 0 0 0 0 0 -1.1966 2.1128 1.8558 C 0 0 0 0 0 0 -1.2448 3.0599 2.6784 O 0 0 0 0 0 0 1.4136 1.5458 -0.6257 O 0 0 0 0 0 0 4.9494 6.7528 4.7864 N 0 3 0 0 0 0 5.2112 7.3350 3.7376 O 0 0 0 0 0 0 5.7122 6.7227 5.7471 O 0 5 0 0 0 0 3.5007 6.3957 7.2652 F 0 0 0 0 0 0 0.2398 4.1541 5.0574 H 0 0 0 0 0 0 1.2553 5.0889 7.1214 H 0 0 0 0 0 0 3.5853 5.6503 2.7679 H 0 0 0 0 0 0 0.2330 3.8919 2.7932 H 0 0 0 0 0 0 -0.6294 3.3015 -2.4807 H 0 0 0 0 0 0 -1.7125 1.0578 -1.4839 H 0 0 0 0 0 0 -2.0995 1.2760 1.6541 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 26 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 30 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 22 1 0 0 0 12 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 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 23 24 2 0 0 0 23 25 1 0 0 0 M CHG 3 23 1 25 -1 33 -1 M END > ZINC04474494 > 10_R_8_12_18_11 > 12_S_22_10_14_13 > 16_R_22_18_15_17 > 18_R_20_16_10_19 > 14.3359 > 0.000117246 > 1 > 10_R_8_12_18_11 > 12_S_22_10_14_13 > 16_R_22_18_15_17 > 18_R_20_16_10_19 > 10_R_8_12_18_11 > 12_S_22_10_14_13 > 16_R_22_18_15_17 > 18_R_20_16_10_19 > ZINC04474494-747 $$$$ ZINC04474523 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 6.1559 -2.2716 -0.5833 C 0 0 0 0 0 0 7.4975 -2.7007 -0.6041 C 0 0 0 0 0 0 8.5275 -1.8182 -0.2282 C 0 0 0 0 0 0 8.2175 -0.5056 0.1733 C 0 0 0 0 0 0 6.8771 -0.0746 0.1951 C 0 0 0 0 0 0 5.8405 -0.9483 -0.1933 C 0 0 0 0 0 0 4.5169 -0.4496 -0.1225 N 0 0 0 0 0 0 3.4406 -0.7721 -0.8554 C 0 0 0 0 0 0 3.4528 -1.6918 -1.6817 O 0 0 0 0 0 0 2.1345 -0.0549 -0.5542 C 0 0 0 0 0 0 2.0082 1.3496 -0.2677 C 0 0 0 0 0 0 0.7817 1.9251 -0.1170 N 0 0 0 0 0 0 -0.2983 1.1311 -0.2357 C 0 0 0 0 0 0 -0.1793 -0.2458 -0.4995 C 0 0 0 0 0 0 1.0209 -0.8384 -0.6599 N 0 0 0 0 0 0 3.1882 2.2756 -0.0913 C 0 0 0 0 0 0 3.2409 3.3376 -0.7464 O 0 0 0 0 0 0 10.4490 -2.4404 -0.2569 Br 0 0 0 0 0 0 5.3792 -2.9673 -0.8641 H 0 0 0 0 0 0 7.7364 -3.7086 -0.9068 H 0 0 0 0 0 0 9.0053 0.1722 0.4646 H 0 0 0 0 0 0 6.6397 0.9362 0.5035 H 0 0 0 0 0 0 4.3993 0.4496 0.3811 H 0 0 0 0 0 0 -1.2652 1.5959 -0.1143 H 0 0 0 0 0 0 -1.0533 -0.8735 -0.5888 H 0 0 0 0 0 0 4.0873 1.9458 0.7187 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 16 17 2 0 0 0 16 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC04474523 > 40.7186 > 7.6047e-05 > 1 > ZINC04474523-748 $$$$ ZINC04474832 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -0.5802 1.5134 0.0513 C 0 0 0 0 0 0 -1.5784 2.3779 0.5381 C 0 0 0 0 0 0 -1.2573 3.7104 0.8578 C 0 0 0 0 0 0 0.0620 4.1760 0.7008 C 0 0 0 0 0 0 1.0829 3.3060 0.2520 C 0 0 0 0 0 0 0.7420 1.9754 -0.0962 C 0 0 0 0 0 0 2.4357 3.7632 0.1356 N 0 0 0 0 0 0 2.5879 5.0568 -0.4666 C 0 0 0 0 0 0 3.5967 5.3027 -1.4313 C 0 0 0 0 0 0 3.7566 6.5830 -1.9956 C 0 0 0 0 0 0 2.9080 7.6356 -1.6068 C 0 0 0 0 0 0 1.8927 7.4026 -0.6610 C 0 0 0 0 0 0 1.7266 6.1207 -0.1025 C 0 0 0 0 0 0 0.4176 5.8615 1.0460 S 0 0 0 0 0 0 3.4762 3.1434 0.7589 C 0 0 0 0 0 0 4.6556 3.3677 0.4817 O 0 0 0 0 0 0 3.2002 2.0375 1.7922 C 0 0 0 0 0 0 4.4582 1.9643 3.0957 S 0 0 0 0 0 0 4.4363 3.9426 3.8150 S 0 0 0 0 0 0 5.6605 4.6179 3.3695 O 0 0 0 0 0 0 3.1118 4.5062 3.5207 O 0 0 0 0 0 0 4.5555 3.8751 5.4761 O 0 0 0 0 0 0 -0.8313 0.4955 -0.2120 H 0 0 0 0 0 0 -2.5937 2.0259 0.6525 H 0 0 0 0 0 0 -2.0258 4.3828 1.2110 H 0 0 0 0 0 0 1.4909 1.2996 -0.4835 H 0 0 0 0 0 0 4.2653 4.5116 -1.7393 H 0 0 0 0 0 0 4.5374 6.7580 -2.7220 H 0 0 0 0 0 0 3.0330 8.6198 -2.0343 H 0 0 0 0 0 0 1.2342 8.2065 -0.3665 H 0 0 0 0 0 0 2.2477 2.2073 2.2939 H 0 0 0 0 0 0 3.1526 1.0722 1.2915 H 0 0 0 0 0 0 5.4571 4.0500 5.6861 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 33 1 0 0 0 M END > ZINC04474832 > -23.4116 > 0.000116416 > 1 > ZINC04474832-749 $$$$ ZINC04475230 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 1.4674 -0.2628 1.0042 C 0 0 0 0 0 0 0.3238 0.5146 1.3374 C 0 0 0 0 0 0 0.0259 1.2608 0.2296 C 0 0 0 0 0 0 0.9131 0.9944 -0.7707 O 0 0 0 0 0 0 1.7826 0.0668 -0.2834 C 0 0 0 0 0 0 -1.0360 2.2640 -0.0816 C 0 0 0 0 0 0 -1.8343 2.5748 1.0886 N 0 0 0 0 0 0 -2.9250 3.3482 1.2383 C 0 0 0 0 0 0 -3.3427 4.1753 0.1707 C 0 0 0 0 0 0 -4.4675 5.0082 0.3033 C 0 0 0 0 0 0 -5.1970 5.0117 1.5072 C 0 0 0 0 0 0 -4.7991 4.1774 2.5659 C 0 0 0 0 0 0 -3.6601 3.3473 2.4649 C 0 0 0 0 0 0 -3.2880 2.5105 3.6760 C 0 0 0 0 0 0 -2.3236 1.7107 3.6087 O 0 0 0 0 0 0 -6.2802 5.8293 1.6652 O 0 0 0 0 0 0 -5.8889 7.3979 2.2182 S 0 0 1 0 0 0 -7.0631 8.3336 1.9270 O 0 0 0 0 0 0 -5.7320 7.2659 3.9283 N 0 0 0 0 0 0 -4.9322 6.0324 -1.0092 Cl 0 0 0 0 0 0 1.9880 -0.9706 1.6318 H 0 0 0 0 0 0 -0.2236 0.5345 2.2722 H 0 0 0 0 0 0 2.5539 -0.2468 -0.9707 H 0 0 0 0 0 0 -0.5771 3.1790 -0.4566 H 0 0 0 0 0 0 -1.6860 1.8784 -0.8674 H 0 0 0 0 0 0 -1.6772 2.0181 1.9465 H 0 0 0 0 0 0 -2.7959 4.1891 -0.7584 H 0 0 0 0 0 0 -5.3679 4.1757 3.4843 H 0 0 0 0 0 0 -6.6051 7.4705 4.3886 H 0 0 0 0 0 0 -5.4466 6.3354 4.2015 H 0 0 0 0 0 0 -3.9582 2.6517 4.7241 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 11 1 0 0 0 10 20 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 29 1 0 0 0 19 30 1 0 0 0 M CHG 1 31 -1 M END > ZINC04475230 > 17_R_16_18_19 > -7.47206 > 0.000110345 > 1 > 17_R_16_18_19 > 17_R_16_18_19 > ZINC04475230-750 $$$$ ZINC04475356 3D Structure written by MMmdl. 26 27 0 0 1 0 999 V2000 -0.1085 1.0265 -0.0085 C 0 0 0 0 0 0 1.1602 1.6380 -0.0475 C 0 0 0 0 0 0 1.2663 3.0400 -0.1002 C 0 0 0 0 0 0 0.1023 3.8327 -0.1141 C 0 0 0 0 0 0 -1.1656 3.2202 -0.0751 C 0 0 0 0 0 0 -1.2822 1.8115 -0.0219 C 0 0 0 0 0 0 -2.5949 1.1472 0.0195 C 0 0 0 0 0 0 -3.6957 1.8105 0.0096 N 0 0 0 0 0 0 -4.8187 1.1065 0.0500 N 0 0 0 0 0 0 -6.0680 1.7100 0.0442 C 0 0 0 0 0 0 -7.1884 1.0017 0.0848 N 0 0 0 0 0 0 -8.3315 1.8176 0.0698 C 0 0 0 0 0 0 -8.0314 3.1568 0.0169 C 0 0 0 0 0 0 -6.3173 3.4551 -0.0164 S 0 0 0 0 0 0 -9.7391 1.3135 0.1067 C 0 0 0 0 0 0 -10.6699 2.1527 0.0881 O 0 0 0 0 0 0 2.4984 3.6213 -0.1376 O 0 0 0 0 0 0 -0.1746 -0.0509 0.0318 H 0 0 0 0 0 0 2.0530 1.0302 -0.0369 H 0 0 0 0 0 0 0.1638 4.9099 -0.1543 H 0 0 0 0 0 0 -2.0528 3.8380 -0.0861 H 0 0 0 0 0 0 -2.6101 0.0564 0.0597 H 0 0 0 0 0 0 -4.8456 0.0986 0.0873 H 0 0 0 0 0 0 -8.7642 3.9476 -0.0025 H 0 0 0 0 0 0 2.4646 4.5645 -0.1717 H 0 0 0 0 0 0 -9.9640 0.0836 0.1547 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 15 16 2 0 0 0 15 26 1 0 0 0 17 25 1 0 0 0 M CHG 1 26 -1 M END > ZINC04475356 > 5.5173 > 8.94715e-05 > 1 > ZINC04475356-751 $$$$ ZINC04475519 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 1.1620 3.0902 0.0209 C 0 0 0 0 0 0 1.1105 1.6750 0.0500 C 0 0 0 0 0 0 -0.1316 1.0005 0.0416 C 0 0 0 0 0 0 -1.3080 1.7720 0.0036 C 0 0 0 0 0 0 -1.2548 3.1604 -0.0250 C 0 0 0 0 0 0 -0.0289 3.8506 -0.0172 C 0 0 0 0 0 0 -2.6180 3.7033 -0.0615 C 0 0 0 0 0 0 -3.6199 2.5432 -0.0552 C 0 0 0 0 0 0 -2.6981 1.3421 -0.0127 C 0 0 0 0 0 0 -3.0475 0.1041 0.0072 N 0 0 0 0 0 0 -4.3442 -0.1777 -0.0106 N 0 0 0 0 0 0 -4.8162 -1.4817 0.0085 C 0 0 0 0 0 0 -6.1134 -1.7543 -0.0095 N 0 0 0 0 0 0 -6.3640 -3.1358 0.0153 C 0 0 0 0 0 0 -5.2147 -3.8869 0.0524 C 0 0 0 0 0 0 -3.7772 -2.9059 0.0579 S 0 0 0 0 0 0 -7.7255 -3.7541 0.0035 C 0 0 0 0 0 0 -7.8090 -5.0044 0.0286 O 0 0 0 0 0 0 -2.9444 4.8897 -0.0927 O 0 0 0 0 0 0 2.1188 3.5924 0.0277 H 0 0 0 0 0 0 2.0270 1.1036 0.0790 H 0 0 0 0 0 0 -0.1849 -0.0792 0.0636 H 0 0 0 0 0 0 -0.0063 4.9310 -0.0397 H 0 0 0 0 0 0 -4.2594 2.5923 0.8254 H 0 0 0 0 0 0 -5.0706 0.5213 -0.0388 H 0 0 0 0 0 0 -5.1887 -4.9646 0.0758 H 0 0 0 0 0 0 -4.2266 2.5543 -0.9599 H 0 0 0 0 0 0 -8.7433 -3.0274 -0.0306 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 19 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 8 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 17 18 2 0 0 0 17 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC04475519 > 25.2489 > 0.00011369 > 1 > ZINC04475519-752 $$$$ ZINC04475619 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -3.7318 5.9773 -5.6468 C 0 0 0 0 0 0 -2.9101 5.0817 -4.9073 C 0 0 0 0 0 0 -2.6488 5.6909 -3.7119 C 0 0 0 0 0 0 -3.2635 6.9109 -3.6619 O 0 0 0 0 0 0 -3.9152 7.0686 -4.8460 C 0 0 0 0 0 0 -1.8640 5.2775 -2.5085 C 0 0 0 0 0 0 -1.5754 6.4353 -1.6625 N 0 0 2 0 0 0 -1.4148 6.2265 0.0296 S 0 0 0 0 0 0 -2.5421 5.3933 0.4707 O 0 0 0 0 0 0 -1.2118 7.5679 0.5972 O 0 0 0 0 0 0 0.1041 5.2825 0.1775 C 0 0 0 0 0 0 1.2590 5.8831 0.7063 C 0 0 0 0 0 0 2.4546 5.1419 0.7653 C 0 0 0 0 0 0 2.5141 3.8145 0.2845 C 0 0 0 0 0 0 1.3400 3.2050 -0.2505 C 0 0 0 0 0 0 0.1413 3.9541 -0.2730 C 0 0 0 0 0 0 1.2896 1.8139 -0.8287 C 0 0 0 0 0 0 2.1414 0.9591 -0.5119 O 0 0 0 0 0 0 4.0678 3.0514 0.3545 Cl 0 0 0 0 0 0 -4.1378 5.8383 -6.6380 H 0 0 0 0 0 0 -2.5496 4.1074 -5.2065 H 0 0 0 0 0 0 -4.4537 7.9988 -4.9549 H 0 0 0 0 0 0 -0.9302 4.7972 -2.8046 H 0 0 0 0 0 0 -2.4393 4.5398 -1.9473 H 0 0 0 0 0 0 -2.2117 7.1999 -1.8774 H 0 0 0 0 0 0 1.2246 6.9054 1.0514 H 0 0 0 0 0 0 3.3483 5.5982 1.1629 H 0 0 0 0 0 0 -0.7588 3.5003 -0.6594 H 0 0 0 0 0 0 0.3468 1.5532 -1.6122 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC04475619 > -21.9954 > 0.00011785 > 1 > 7_R_8_6_25 > 7_R_8_6_25 > ZINC04475619-753 $$$$ ZINC04480138 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -1.1171 1.0608 3.1751 C 0 0 0 0 0 0 -1.1214 2.4527 3.3790 C 0 0 0 0 0 0 -0.6730 3.3112 2.3566 C 0 0 0 0 0 0 -0.2084 2.7909 1.1288 C 0 0 0 0 0 0 -0.2067 1.3845 0.9245 C 0 0 0 0 0 0 -0.6659 0.5314 1.9519 C 0 0 0 0 0 0 0.2188 0.7530 -0.3991 C 0 0 0 0 0 0 -0.9219 0.6726 -1.3840 C 0 0 0 0 0 0 -1.2866 1.7786 -1.9551 N 0 0 0 0 0 0 -2.3126 1.7816 -2.8511 N 0 0 0 0 0 0 -2.8431 2.8898 -3.4219 C 0 0 0 0 0 0 -4.0393 2.9074 -4.5616 S 0 0 0 0 0 0 -2.2976 4.0249 -2.9528 N 0 0 0 0 0 0 -1.5874 -0.7467 -1.6287 C 0 0 0 0 0 0 -1.2300 -1.6650 -0.8575 O 0 0 0 0 0 0 0.2470 3.7311 0.0925 N 0 3 0 0 0 0 -0.5696 4.5337 -0.3511 O 0 0 0 0 0 0 1.4285 3.6977 -0.2354 O 0 5 0 0 0 0 -1.4761 0.3946 3.9463 H 0 0 0 0 0 0 -1.4790 2.8606 4.3130 H 0 0 0 0 0 0 -0.6856 4.3806 2.5062 H 0 0 0 0 0 0 -0.6981 -0.5381 1.7824 H 0 0 0 0 0 0 0.6334 -0.2367 -0.2065 H 0 0 0 0 0 0 1.0451 1.3018 -0.8455 H 0 0 0 0 0 0 -2.6686 0.8350 -3.0618 H 0 0 0 0 0 0 -1.6001 3.9415 -2.2249 H 0 0 0 0 0 0 -2.6292 4.9070 -3.2991 H 0 0 0 0 0 0 -2.4131 -0.8451 -2.5675 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 16 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 7 24 1 0 0 0 8 9 2 0 0 0 8 14 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 M CHG 3 16 1 18 -1 28 -1 M END > ZINC04480138 > 0.748001 > 5.55365e-05 > 1 > ZINC04480138-754 $$$$ ZINC04480185 3D Structure written by MMmdl. 34 35 0 0 1 0 999 V2000 1.1729 2.7561 -7.0118 C 0 0 0 0 0 0 2.3243 2.1081 -6.5279 C 0 0 0 0 0 0 2.2404 1.2953 -5.3874 C 0 0 0 0 0 0 1.0075 1.1303 -4.7234 C 0 0 0 0 0 0 -0.1511 1.7714 -5.2143 C 0 0 0 0 0 0 -0.0741 2.5935 -6.3621 C 0 0 0 0 0 0 -1.2759 3.2747 -6.8811 N 0 3 0 0 0 0 -2.3441 3.1309 -6.2935 O 0 0 0 0 0 0 -1.1616 3.9707 -7.8892 O 0 5 0 0 0 0 1.0446 0.2817 -3.5983 N 0 0 0 0 0 0 0.2124 0.1836 -2.5469 C 0 0 0 0 0 0 -0.8238 0.8446 -2.4306 O 0 0 0 0 0 0 0.7029 -0.7414 -1.4088 C 0 0 1 0 0 0 1.2456 -1.5533 -1.8959 H 0 0 0 0 0 0 1.7007 0.0157 -0.4959 C 0 0 0 0 0 0 0.9942 0.9001 0.5179 C 0 0 0 0 0 0 -0.2820 0.7355 0.9036 C 0 0 0 0 0 0 -1.1810 -0.3593 0.3530 C 0 0 0 0 0 0 -0.4040 -1.3875 -0.5136 C 0 0 1 0 0 0 0.1184 -2.0448 0.1801 H 0 0 0 0 0 0 -1.3457 -2.3465 -1.2673 C 0 0 0 0 0 0 -0.8563 -3.0179 -2.2012 O 0 0 0 0 0 0 2.0004 2.1642 1.1282 Cl 0 0 0 0 0 0 1.2529 3.3775 -7.8894 H 0 0 0 0 0 0 3.2755 2.2270 -7.0235 H 0 0 0 0 0 0 -1.0998 1.6297 -4.7201 H 0 0 0 0 0 0 1.9415 -0.1893 -3.5664 H 0 0 0 0 0 0 2.3152 -0.7023 0.0457 H 0 0 0 0 0 0 2.3855 0.6196 -1.0944 H 0 0 0 0 0 0 -0.7260 1.4177 1.6109 H 0 0 0 0 0 0 -1.9759 0.1045 -0.2326 H 0 0 0 0 0 0 -1.6714 -0.8756 1.1779 H 0 0 0 0 0 0 -2.5043 -2.4962 -0.8144 O 0 5 0 0 0 0 3.3646 0.6693 -4.9221 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 23 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 M CHG 4 7 1 9 -1 33 -1 34 -1 M END > ZINC04480185 > 13_S_11_19_15_14 > 19_R_21_13_18_20 > -7.79443 > 0.000113565 > 1 > 13_S_11_19_15_14 > 19_R_21_13_18_20 > 13_S_11_19_15_14 > 19_R_21_13_18_20 > ZINC04480185-755 $$$$ ZINC04480300 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -1.0402 5.6255 -0.0913 C 0 0 0 0 0 0 -1.7218 4.3011 0.2626 C 0 0 0 0 0 0 -2.9376 4.2279 0.6469 N 0 0 0 0 0 0 -3.6606 5.4736 0.7138 N 0 0 0 0 0 0 -4.9286 5.3477 0.4678 C 0 0 0 0 0 0 -5.5298 4.1348 0.1810 N 0 0 0 0 0 0 -6.8388 4.0961 -0.0661 C 0 0 0 0 0 0 -7.4292 3.0507 -0.3363 O 0 0 0 0 0 0 -7.5374 5.4474 0.0254 C 0 0 1 0 0 0 -8.2302 5.4025 0.8663 H 0 0 0 0 0 0 -6.2101 6.6148 0.4177 S 0 0 0 0 0 0 -8.2770 5.7877 -1.2864 C 0 0 0 0 0 0 -9.2108 6.9813 -1.1346 C 0 0 0 0 0 0 -9.7595 7.1583 -0.0255 O 0 0 0 0 0 0 -0.9196 3.0819 0.1482 C 0 0 0 0 0 0 -1.1306 1.7766 0.5059 C 0 0 0 0 0 0 0.0236 1.0440 0.1111 C 0 0 0 0 0 0 0.8613 1.9528 -0.4681 C 0 0 0 0 0 0 0.3025 3.1938 -0.4561 O 0 0 0 0 0 0 -1.4562 6.0197 -1.0181 H 0 0 0 0 0 0 -1.2018 6.3594 0.6984 H 0 0 0 0 0 0 0.0365 5.5270 -0.2139 H 0 0 0 0 0 0 -4.9678 3.3028 0.1549 H 0 0 0 0 0 0 -7.5677 5.9878 -2.0889 H 0 0 0 0 0 0 -8.8922 4.9478 -1.6082 H 0 0 0 0 0 0 -2.0199 1.4050 0.9941 H 0 0 0 0 0 0 0.2128 -0.0127 0.2320 H 0 0 0 0 0 0 1.8406 1.8917 -0.9209 H 0 0 0 0 0 0 -9.3778 7.6879 -2.1505 O 0 5 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 2 0 0 0 17 27 1 0 0 0 18 19 1 0 0 0 18 28 1 0 0 0 M CHG 1 29 -1 M END > ZINC04480300 > 9_S_11_7_12_10 > -35.3964 > 8.52079e-05 > 1 > 9_S_11_7_12_10 > 9_S_11_7_12_10 > ZINC04480300-756 $$$$ ZINC04480961 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 0.9468 3.8453 1.3563 C 0 0 0 0 0 0 -0.0114 3.8743 0.3229 C 0 0 0 0 0 0 0.3000 4.4481 -0.9291 C 0 0 0 0 0 0 1.5857 4.9893 -1.1356 C 0 0 0 0 0 0 2.5528 4.9625 -0.1063 C 0 0 0 0 0 0 2.2278 4.3911 1.1454 C 0 0 0 0 0 0 3.8444 5.5335 -0.3392 N 0 0 0 0 0 0 3.9793 6.8653 -0.0583 C 0 0 0 0 0 0 3.0925 7.4831 0.5423 O 0 0 0 0 0 0 5.2408 7.5302 -0.4381 C 0 0 0 0 0 0 5.4004 8.8493 -0.1416 C 0 0 0 0 0 0 6.5556 9.7529 -0.2896 C 0 0 0 0 0 0 7.9381 9.4704 -0.1063 C 0 0 0 0 0 0 8.5852 10.6470 -0.3631 C 0 0 0 0 0 0 7.6984 11.6336 -0.6821 O 0 0 0 0 0 0 6.4587 11.0709 -0.6328 C 0 0 0 0 0 0 6.2252 6.7104 -1.1565 C 0 0 0 0 0 0 7.2785 7.1097 -1.6488 O 0 0 0 0 0 0 5.9494 5.4101 -1.2703 N 0 0 0 0 0 0 4.8380 4.7507 -0.8802 C 0 0 0 0 0 0 4.8439 3.0925 -1.0912 S 0 0 0 0 0 0 -0.7220 4.4885 -2.0314 C 0 0 0 0 0 0 -0.4032 5.0129 -3.1226 O 0 0 0 0 0 0 0.6925 3.4051 2.3081 H 0 0 0 0 0 0 -0.9982 3.4599 0.4759 H 0 0 0 0 0 0 1.8109 5.4263 -2.0979 H 0 0 0 0 0 0 2.9550 4.3683 1.9423 H 0 0 0 0 0 0 4.5807 9.3402 0.3654 H 0 0 0 0 0 0 8.4046 8.5370 0.1718 H 0 0 0 0 0 0 9.6236 10.9447 -0.3643 H 0 0 0 0 0 0 5.6359 11.7311 -0.8671 H 0 0 0 0 0 0 6.6502 4.8487 -1.7266 H 0 0 0 0 0 0 -1.8546 4.0005 -1.8196 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 7 20 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04480961 > -4.75023 > 0.000104587 > 1 > ZINC04480961-757 $$$$ ZINC04482678 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 1.6203 1.5611 1.5688 C 0 0 0 0 0 0 2.4868 1.4504 0.4644 C 0 0 0 0 0 0 2.2445 0.4791 -0.5266 C 0 0 0 0 0 0 1.1378 -0.3866 -0.4203 C 0 0 0 0 0 0 0.2690 -0.2775 0.6895 C 0 0 0 0 0 0 0.5125 0.6983 1.6819 C 0 0 0 0 0 0 -0.8851 -1.2033 0.7929 C 0 0 0 0 0 0 -1.7291 -1.0950 1.6867 O 0 0 0 0 0 0 -0.9818 -2.2388 -0.2576 C 0 0 0 0 0 0 -0.0909 -2.2236 -1.2723 C 0 0 0 0 0 0 0.9295 -1.3150 -1.4126 O 0 0 0 0 0 0 -2.0590 -3.2175 -0.1566 C 0 0 0 0 0 0 -1.9801 -4.5686 -0.1633 C 0 0 0 0 0 0 -0.7854 -5.4088 -0.2282 C 0 0 0 0 0 0 0.3622 -4.9810 -0.3665 O 0 0 0 0 0 0 -1.0945 -6.7227 -0.1608 N 0 0 0 0 0 0 -2.4095 -7.0642 -0.1684 C 0 0 0 0 0 0 -3.1428 -8.5620 -0.3231 S 0 0 0 0 0 0 -3.3696 -5.6248 -0.0761 S 0 0 0 0 0 0 -0.0252 -7.7402 -0.1479 C 0 0 0 0 0 0 0.3379 -8.0951 1.2936 C 0 0 0 0 0 0 -0.3471 -7.5820 2.2086 O 0 0 0 0 0 0 1.8069 2.3022 2.3326 H 0 0 0 0 0 0 3.3400 2.1070 0.3781 H 0 0 0 0 0 0 2.9101 0.3911 -1.3725 H 0 0 0 0 0 0 -0.1480 0.7788 2.5342 H 0 0 0 0 0 0 -0.0896 -2.9444 -2.0763 H 0 0 0 0 0 0 -3.0526 -2.8015 -0.0801 H 0 0 0 0 0 0 -0.2956 -8.6538 -0.6748 H 0 0 0 0 0 0 0.8802 -7.3855 -0.6409 H 0 0 0 0 0 0 1.2907 -8.8846 1.4486 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 26 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 20 30 1 0 0 0 21 22 2 0 0 0 21 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04482678 > -32.4104 > 0.00010337 > 1 > ZINC04482678-758 $$$$ ZINC04486285 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -1.6192 -7.2499 2.0734 C 0 0 0 0 0 0 -2.1632 -8.5476 1.9869 C 0 0 0 0 0 0 -2.6266 -9.1984 3.1453 C 0 0 0 0 0 0 -2.5424 -8.5539 4.3932 C 0 0 0 0 0 0 -1.9989 -7.2565 4.4820 C 0 0 0 0 0 0 -1.5439 -6.5883 3.3230 C 0 0 0 0 0 0 -0.9505 -5.2122 3.4416 C 0 0 0 0 0 0 -0.3939 -4.8382 4.4745 O 0 0 0 0 0 0 -1.1198 -4.4065 2.3917 N 0 0 0 0 0 0 -0.6193 -3.1136 2.3902 N 0 0 0 0 0 0 -0.7141 -2.3046 1.2779 C 0 0 0 0 0 0 -1.2910 -2.7327 0.1987 N 0 0 0 0 0 0 -1.4326 -1.8858 -0.8956 C 0 0 0 0 0 0 -1.7134 -2.2967 -2.0202 O 0 0 0 0 0 0 -1.3459 -0.3677 -0.6792 C 0 0 0 0 0 0 -0.0394 0.0602 0.0123 C 0 0 2 0 0 0 0.7960 -0.3199 -0.5757 H 0 0 0 0 0 0 0.0783 -0.7194 1.6404 S 0 0 0 0 0 0 0.1107 1.5842 0.0140 C 0 0 0 0 0 0 -0.8898 2.2832 -0.2627 O 0 0 0 0 0 0 -3.1473 -10.4449 3.0601 F 0 0 0 0 0 0 -1.2543 -6.7749 1.1737 H 0 0 0 0 0 0 -2.2223 -9.0495 1.0325 H 0 0 0 0 0 0 -2.8926 -9.0582 5.2813 H 0 0 0 0 0 0 -1.9305 -6.7687 5.4446 H 0 0 0 0 0 0 -1.6046 -4.6628 1.5426 H 0 0 0 0 0 0 -0.1661 -2.8270 3.2510 H 0 0 0 0 0 0 -2.2068 -0.0385 -0.0963 H 0 0 0 0 0 0 -1.4290 0.1300 -1.6469 H 0 0 0 0 0 0 1.2432 2.0303 0.2970 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 18 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 19 20 2 0 0 0 19 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC04486285 > 16_S_18_19_15_17 > -35.6241 > 0.000111819 > 1 > 16_S_18_19_15_17 > 16_S_18_19_15_17 > ZINC04486285-759 $$$$ ZINC04491302 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 -2.1703 4.2099 -0.5274 C 0 0 0 0 0 0 -3.3655 3.5328 -0.2157 C 0 0 0 0 0 0 -3.3328 2.1592 0.0974 C 0 0 0 0 0 0 -2.1097 1.4604 0.1123 C 0 0 0 0 0 0 -0.9064 2.1489 -0.1704 C 0 0 0 0 0 0 -0.9448 3.5163 -0.5121 C 0 0 0 0 0 0 0.3485 1.5032 -0.1840 N 0 0 0 0 0 0 0.9003 0.8111 0.8177 C 0 0 0 0 0 0 0.2833 0.5055 1.8420 O 0 0 0 0 0 0 2.3033 0.2783 0.6129 C 0 0 0 0 0 0 2.5708 -1.0075 1.1415 C 0 0 0 0 0 0 3.8553 -1.5720 1.0879 C 0 0 0 0 0 0 4.9041 -0.8485 0.5013 C 0 0 0 0 0 0 4.6775 0.4339 -0.0405 C 0 0 0 0 0 0 3.3808 1.0139 0.0125 C 0 0 0 0 0 0 3.2160 2.4039 -0.5314 C 0 0 0 0 0 0 3.9533 3.3048 -0.0884 O 0 0 0 0 0 0 5.8167 1.1236 -0.6716 N 0 3 0 0 0 0 6.8040 1.3322 0.0307 O 0 0 0 0 0 0 5.7944 1.2770 -1.8900 O 0 5 0 0 0 0 -2.1174 0.1280 0.3608 F 0 0 0 0 0 0 -2.1858 5.2602 -0.7795 H 0 0 0 0 0 0 -4.3061 4.0629 -0.2273 H 0 0 0 0 0 0 -4.2461 1.6289 0.3183 H 0 0 0 0 0 0 -0.0235 4.0321 -0.7537 H 0 0 0 0 0 0 1.0577 1.8841 -0.8361 H 0 0 0 0 0 0 1.7724 -1.5637 1.6134 H 0 0 0 0 0 0 4.0347 -2.5522 1.5036 H 0 0 0 0 0 0 5.8965 -1.2713 0.4557 H 0 0 0 0 0 0 2.3389 2.6036 -1.4007 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 3 18 1 20 -1 30 -1 M END > ZINC04491302 > -27.0445 > 0.000142895 > 1 > ZINC04491302-760 $$$$ ZINC04499566 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.1468 1.9385 0.8442 C 0 0 0 0 0 0 0.9417 3.3272 0.7430 C 0 0 0 0 0 0 -0.2570 3.8315 0.1862 C 0 0 0 0 0 0 -1.2536 2.9256 -0.2411 C 0 0 0 0 0 0 -1.0600 1.5279 -0.1442 C 0 0 0 0 0 0 0.1531 1.0453 0.4000 C 0 0 0 0 0 0 -2.1036 0.5865 -0.6014 N 0 3 0 0 0 0 -1.8951 -0.6164 -0.4689 O 0 0 0 0 0 0 -3.1279 1.0446 -1.0966 O 0 5 0 0 0 0 -0.5046 5.3102 0.0858 C 0 0 0 0 0 0 -1.6425 5.7514 0.2081 O 0 0 0 0 0 0 0.5897 6.0298 -0.1989 N 0 0 0 0 0 0 0.7677 7.4335 -0.3072 C 0 0 0 0 0 0 -0.2790 8.3672 -0.4987 C 0 0 0 0 0 0 0.0101 9.7463 -0.6233 C 0 0 0 0 0 0 1.3509 10.1835 -0.5486 C 0 0 0 0 0 0 2.3947 9.2593 -0.3627 C 0 0 0 0 0 0 2.1009 7.8897 -0.2482 C 0 0 0 0 0 0 3.6075 6.5614 0.0062 Br 0 0 0 0 0 0 -1.0930 10.7449 -0.8423 C 0 0 0 0 0 0 -2.2687 10.3324 -0.9387 O 0 0 0 0 0 0 2.0644 1.5579 1.2697 H 0 0 0 0 0 0 1.7065 3.9982 1.1095 H 0 0 0 0 0 0 -2.1781 3.3141 -0.6478 H 0 0 0 0 0 0 0.3209 -0.0187 0.4847 H 0 0 0 0 0 0 1.4415 5.4981 -0.2701 H 0 0 0 0 0 0 -1.3129 8.0590 -0.5664 H 0 0 0 0 0 0 1.5645 11.2393 -0.6431 H 0 0 0 0 0 0 3.4162 9.6026 -0.3127 H 0 0 0 0 0 0 -0.7897 11.9559 -0.9271 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 20 21 2 0 0 0 20 30 1 0 0 0 M CHG 3 7 1 9 -1 30 -1 M END > ZINC04499566 > 0.173293 > 7.17969e-05 > 1 > ZINC04499566-761 $$$$ ZINC04502154 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 4.1077 -4.0885 -0.3020 C 0 0 0 0 0 0 4.3458 -5.4451 -0.0239 C 0 0 0 0 0 0 3.2683 -6.3496 0.0088 C 0 0 0 0 0 0 1.9486 -5.9097 -0.2259 C 0 0 0 0 0 0 1.6994 -4.5383 -0.5084 C 0 0 0 0 0 0 2.7979 -3.6439 -0.5529 C 0 0 0 0 0 0 0.3142 -4.0054 -0.7637 C 0 0 0 0 0 0 -0.5223 -4.6266 -1.4217 O 0 0 0 0 0 0 0.0766 -2.8109 -0.2045 N 0 0 0 0 0 0 -1.0817 -2.1070 -0.2935 N 0 0 0 0 0 0 -1.1168 -0.8847 0.1225 C 0 0 0 0 0 0 -0.0249 -0.0865 0.6550 C 0 0 0 0 0 0 -0.0165 1.1976 1.1300 C 0 0 0 0 0 0 1.3313 1.4771 1.4995 C 0 0 0 0 0 0 2.0518 0.3493 1.2260 C 0 0 0 0 0 0 1.2314 -0.6102 0.7178 O 0 0 0 0 0 0 3.7770 -0.0636 1.4027 S 0 0 0 0 0 0 4.1074 -0.5890 0.0685 O 0 0 0 0 0 0 4.3749 1.2351 1.7487 O 0 0 0 0 0 0 0.6887 -7.0923 -0.1078 Cl 0 0 0 0 0 0 4.9189 -3.3715 -0.3122 H 0 0 0 0 0 0 5.3514 -5.7845 0.1751 H 0 0 0 0 0 0 3.4505 -7.3897 0.2327 H 0 0 0 0 0 0 2.6577 -2.5924 -0.7666 H 0 0 0 0 0 0 0.8360 -2.3449 0.2823 H 0 0 0 0 0 0 -2.0733 -0.3650 0.0685 H 0 0 0 0 0 0 -0.8685 1.8569 1.1981 H 0 0 0 0 0 0 1.7622 2.3774 1.9107 H 0 0 0 0 0 0 3.7442 -1.0630 2.4805 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC04502154 > 33.6759 > 6.49462e-05 > 1 > ZINC04502154-762 $$$$ ZINC04504689 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 -2.7791 11.6070 1.2602 C 0 0 0 0 0 0 -2.3885 12.0559 -0.0163 C 0 0 0 0 0 0 -1.8007 11.1564 -0.9266 C 0 0 0 0 0 0 -1.6093 9.8135 -0.5515 C 0 0 0 0 0 0 -1.9968 9.3342 0.7343 C 0 0 0 0 0 0 -2.5840 10.2600 1.6240 C 0 0 0 0 0 0 -1.7617 7.9877 0.9783 N 0 0 0 0 0 0 -1.1804 7.4257 -0.0901 C 0 0 0 0 0 0 -0.9049 8.4960 -1.4824 S 0 0 0 0 0 0 -0.8408 6.0579 -0.0177 N 0 0 0 0 0 0 -0.4783 5.2286 -1.0038 C 0 0 0 0 0 0 -0.4468 5.5759 -2.1910 O 0 0 0 0 0 0 -0.2427 3.7694 -0.6487 C 0 0 0 0 0 0 0.4635 3.3077 0.5051 C 0 0 0 0 0 0 0.7322 1.9305 0.6098 C 0 0 0 0 0 0 0.2730 1.0462 -0.3815 C 0 0 0 0 0 0 -0.4404 1.5843 -1.4577 C 0 0 0 0 0 0 -0.6899 2.8944 -1.5938 N 0 0 0 0 0 0 0.9519 4.1782 1.6204 C 0 0 0 0 0 0 0.1627 5.0120 2.1107 O 0 0 0 0 0 0 -3.2274 12.2941 1.9635 H 0 0 0 0 0 0 -2.5370 13.0902 -0.2947 H 0 0 0 0 0 0 -1.4917 11.4821 -1.9084 H 0 0 0 0 0 0 -2.8757 9.9054 2.6004 H 0 0 0 0 0 0 -0.6823 5.6643 0.9265 H 0 0 0 0 0 0 1.2797 1.5515 1.4612 H 0 0 0 0 0 0 0.4631 -0.0127 -0.3106 H 0 0 0 0 0 0 -0.8161 0.9419 -2.2403 H 0 0 0 0 0 0 2.1029 3.9879 2.0603 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 24 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 16 17 2 0 0 0 16 27 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 19 20 2 0 0 0 19 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC04504689 > -58.8158 > 0.000128543 > 1 > ZINC04504689-763 $$$$ ZINC04508736 3D Structure written by MMmdl. 26 26 0 0 1 0 999 V2000 4.7722 3.8622 -0.4165 C 0 0 0 0 0 0 3.5894 3.1070 -0.5332 C 0 0 0 0 0 0 3.5773 1.7267 -0.2181 C 0 0 0 0 0 0 4.7810 1.1091 0.2156 C 0 0 0 0 0 0 5.9604 1.8732 0.3281 C 0 0 0 0 0 0 5.9593 3.2440 0.0136 C 0 0 0 0 0 0 7.4104 4.1656 0.1564 Cl 0 0 0 0 0 0 4.8645 -0.5617 0.6594 Cl 0 0 0 0 0 0 2.2997 0.9518 -0.3842 C 0 0 0 0 0 0 2.2580 -0.1241 -0.9794 O 0 0 0 0 0 0 1.2182 1.5212 0.1509 N 0 0 0 0 0 0 -0.0479 0.9556 -0.0255 N 0 0 0 0 0 0 -1.1207 1.6623 0.3328 C 0 0 0 0 0 0 -1.0048 2.7787 0.8469 O 0 0 0 0 0 0 -2.3479 0.9610 0.0357 C 0 0 0 0 0 0 -3.5462 1.5065 0.3043 C 0 0 0 0 0 0 -4.8809 0.8043 0.0064 C 0 0 0 0 0 0 -4.8413 -0.4451 -0.0218 O 0 0 0 0 0 0 4.7706 4.9146 -0.6620 H 0 0 0 0 0 0 2.6883 3.5933 -0.8813 H 0 0 0 0 0 0 6.8724 1.4020 0.6629 H 0 0 0 0 0 0 1.1475 2.4064 0.6367 H 0 0 0 0 0 0 -0.0226 0.0495 -0.4745 H 0 0 0 0 0 0 -2.3315 -0.0241 -0.4093 H 0 0 0 0 0 0 -3.6118 2.4872 0.7501 H 0 0 0 0 0 0 -5.8474 1.5575 -0.2282 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 18 2 0 0 0 17 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC04508736 > -50.0411 > 5.58167e-05 > 1 > ZINC04508736-764 $$$$ ZINC04521647 3D Structure written by MMmdl. 25 27 0 0 1 0 999 V2000 -7.0757 6.2424 1.4890 C 0 0 0 0 0 0 -6.0898 5.7716 0.6018 C 0 0 0 0 0 0 -5.1364 4.8124 1.0045 C 0 0 0 0 0 0 -5.2026 4.3378 2.3473 C 0 0 0 0 0 0 -6.1821 4.8040 3.2432 C 0 0 0 0 0 0 -7.1203 5.7585 2.8118 C 0 0 0 0 0 0 -8.0676 6.2064 3.6820 O 0 0 0 0 0 0 -3.9239 3.1578 2.6176 S 0 0 0 0 0 0 -3.4228 3.3882 0.9336 C 0 0 0 0 0 0 -4.1210 4.2903 0.2223 N 0 0 0 0 0 0 -2.2964 2.6348 0.3694 C 0 0 0 0 0 0 -2.0824 2.5119 -0.8761 N 0 0 0 0 0 0 -1.0128 1.5803 -1.2298 C 0 0 1 0 0 0 -0.4777 1.9533 -2.1031 H 0 0 0 0 0 0 -0.0387 1.4595 -0.0445 C 0 0 0 0 0 0 -1.0441 1.8675 1.3859 S 0 0 0 0 0 0 -1.5641 0.1845 -1.5962 C 0 0 0 0 0 0 -2.5778 -0.2353 -0.9923 O 0 0 0 0 0 0 -7.7901 6.9740 1.1418 H 0 0 0 0 0 0 -6.0461 6.1321 -0.4137 H 0 0 0 0 0 0 -6.2117 4.4246 4.2530 H 0 0 0 0 0 0 -8.6847 6.8122 3.3015 H 0 0 0 0 0 0 0.4001 0.4648 0.0490 H 0 0 0 0 0 0 0.7687 2.1836 -0.1406 H 0 0 0 0 0 0 -0.8983 -0.4680 -2.4290 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 10 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 17 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 24 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC04521647 > 13_R_12_15_17_14 > -2.45673 > 4.56148e-05 > 1 > 13_R_12_15_17_14 > 13_R_12_15_17_14 > ZINC04521647-765 $$$$ ZINC04531789 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.5876 -1.2520 -0.7194 C 0 0 0 0 0 0 -1.5689 -2.6053 -0.3306 C 0 0 0 0 0 0 -2.4096 -3.0518 0.7051 C 0 0 0 0 0 0 -3.2672 -2.1422 1.3502 C 0 0 0 0 0 0 -3.2836 -0.7897 0.9585 C 0 0 0 0 0 0 -2.4437 -0.3277 -0.0793 C 0 0 0 0 0 0 -2.4767 1.0897 -0.4856 C 0 0 0 0 0 0 -3.6782 1.7092 -0.8843 C 0 0 0 0 0 0 -3.7578 2.9908 -1.2602 N 0 0 0 0 0 0 -2.6391 3.6907 -1.1200 C 0 0 0 0 0 0 -1.4197 3.2247 -0.8696 N 0 0 0 0 0 0 -1.3614 1.9488 -0.5033 C 0 0 0 0 0 0 -0.1442 1.5295 -0.1502 N 0 0 0 0 0 0 -2.7573 5.4299 -1.4363 S 0 0 0 0 0 0 -4.1017 5.8133 -0.2646 C 0 0 0 0 0 0 -4.0950 5.1502 1.1167 C 0 0 0 0 0 0 -3.0295 4.6462 1.5353 O 0 0 0 0 0 0 -2.3878 -4.7097 1.1819 Cl 0 0 0 0 0 0 -0.9377 -0.9202 -1.5172 H 0 0 0 0 0 0 -0.9094 -3.3007 -0.8275 H 0 0 0 0 0 0 -3.9117 -2.4794 2.1482 H 0 0 0 0 0 0 -3.9416 -0.0998 1.4699 H 0 0 0 0 0 0 -4.5980 1.1451 -0.9301 H 0 0 0 0 0 0 -0.1756 0.7972 0.5394 H 0 0 0 0 0 0 0.4224 2.3195 0.1167 H 0 0 0 0 0 0 -4.1371 6.8907 -0.1182 H 0 0 0 0 0 0 -5.0377 5.5310 -0.7446 H 0 0 0 0 0 0 -5.1754 5.1577 1.7436 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 24 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 26 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC04531789 > -140.216 > 0.000181295 > 1 > ZINC04531789-766 $$$$ ZINC04551389 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 1.6536 1.7203 -0.9692 C 0 0 0 0 0 0 2.5259 1.5000 0.1155 C 0 0 0 0 0 0 2.2002 0.5627 1.1199 C 0 0 0 0 0 0 0.9931 -0.1608 1.0164 C 0 0 0 0 0 0 0.1078 0.0585 -0.0640 C 0 0 0 0 0 0 0.4434 1.0057 -1.0579 C 0 0 0 0 0 0 -1.1213 -0.6543 -0.1254 N 0 0 0 0 0 0 -1.2201 -1.9901 -0.2274 C 0 0 0 0 0 0 -0.3057 -2.7976 -0.3923 O 0 0 0 0 0 0 -2.6736 -2.4381 -0.1401 C 0 0 2 0 0 0 -2.8147 -3.1034 0.7116 H 0 0 0 0 0 0 -3.2394 -3.0096 -1.4569 C 0 0 1 0 0 0 -2.6239 -3.7464 -1.9750 H 0 0 0 0 0 0 -4.6785 -3.4129 -1.2291 C 0 0 0 0 0 0 -5.3587 -2.2751 -1.1060 C 0 0 0 0 0 0 -4.3446 -1.1635 -1.2835 C 0 0 1 0 0 0 -3.4439 -1.1183 -0.0218 C 0 0 2 0 0 0 -4.0144 -1.0351 0.9030 H 0 0 0 0 0 0 -2.3301 -0.0755 -0.0498 C 0 0 0 0 0 0 -2.5770 1.1322 -0.0069 O 0 0 0 0 0 0 -3.4072 -1.7803 -2.1625 O 0 0 0 0 0 0 -4.8929 0.1821 -1.8120 C 0 0 0 0 0 0 -5.9517 -0.0069 -2.7335 O 0 0 0 0 0 0 3.1192 0.3449 2.2920 C 0 0 0 0 0 0 2.7719 -0.4605 3.1856 O 0 0 0 0 0 0 1.9147 2.4442 -1.7257 H 0 0 0 0 0 0 3.4525 2.0505 0.1965 H 0 0 0 0 0 0 0.7594 -0.8771 1.7916 H 0 0 0 0 0 0 -0.2231 1.1914 -1.8867 H 0 0 0 0 0 0 -5.0431 -4.4278 -1.1703 H 0 0 0 0 0 0 -6.4167 -2.1298 -0.9445 H 0 0 0 0 0 0 -5.2723 0.7816 -0.9832 H 0 0 0 0 0 0 -4.0962 0.7598 -2.2833 H 0 0 0 0 0 0 -6.0844 0.8017 -3.2036 H 0 0 0 0 0 0 4.1940 0.9847 2.3408 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 24 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 6 29 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 30 1 0 0 0 15 16 1 0 0 0 15 31 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 32 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 24 25 2 0 0 0 24 35 1 0 0 0 M CHG 1 35 -1 M END > ZINC04551389 > 10_S_8_12_17_11 > 12_R_21_10_14_13 > 16_S_21_22_17_15 > 17_R_19_16_10_18 > 55.1814 > 0.000103963 > 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 > ZINC04551389-767 $$$$ ZINC04566575 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.5093 1.8943 1.2672 C 0 0 0 0 0 0 -1.4020 1.9554 0.1818 C 0 0 0 0 0 0 -1.0899 2.7584 -0.9311 C 0 0 0 0 0 0 0.1082 3.4990 -0.9616 C 0 0 0 0 0 0 1.0124 3.4449 0.1258 C 0 0 0 0 0 0 0.6881 2.6330 1.2351 C 0 0 0 0 0 0 2.2729 4.2068 0.1088 C 0 0 0 0 0 0 3.3241 3.8695 -0.7548 C 0 0 0 0 0 0 4.4817 4.5548 -0.8164 N 0 0 0 0 0 0 4.5746 5.5768 0.0094 C 0 0 0 0 0 0 3.6804 6.0334 0.8524 N 0 0 0 0 0 0 2.5524 5.3034 0.9469 C 0 0 0 0 0 0 1.3877 5.9176 2.1217 S 0 0 0 0 0 0 2.3918 5.9885 3.6369 C 0 0 0 0 0 0 3.3095 4.8051 3.9496 C 0 0 0 0 0 0 3.1503 3.7433 3.3069 O 0 0 0 0 0 0 5.7428 6.2636 -0.0361 N 0 0 0 0 0 0 0.4450 4.4724 -2.3503 Cl 0 0 0 0 0 0 -0.7360 1.2877 2.1319 H 0 0 0 0 0 0 -2.3228 1.3921 0.2059 H 0 0 0 0 0 0 -1.7717 2.8127 -1.7660 H 0 0 0 0 0 0 1.3638 2.5821 2.0792 H 0 0 0 0 0 0 3.2297 3.0342 -1.4329 H 0 0 0 0 0 0 3.0254 6.8718 3.5682 H 0 0 0 0 0 0 1.7313 6.1388 4.4884 H 0 0 0 0 0 0 5.9087 6.7767 0.8144 H 0 0 0 0 0 0 6.5095 5.7095 -0.3724 H 0 0 0 0 0 0 4.1586 4.9791 4.8488 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M CHG 1 28 -1 M END > ZINC04566575 > -162.896 > 0.00015055 > 1 > ZINC04566575-768 $$$$ ZINC04575030 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -1.2953 1.8867 0.0213 C 0 0 0 0 0 0 -1.1827 3.2896 0.0278 C 0 0 0 0 0 0 0.0899 3.9028 0.0200 C 0 0 0 0 0 0 1.2470 3.0925 0.0058 C 0 0 0 0 0 0 1.1482 1.6815 -0.0008 C 0 0 0 0 0 0 -0.1358 1.0880 0.0071 C 0 0 0 0 0 0 2.3632 0.8409 -0.0157 N 0 3 0 0 0 0 2.2225 -0.3785 -0.0210 O 0 0 0 0 0 0 3.4557 1.3977 -0.0222 O 0 5 0 0 0 0 0.2192 5.3598 0.0266 C 0 0 0 0 0 0 1.3382 6.0891 0.0207 N 0 0 0 0 0 0 0.9306 7.4051 0.0312 N 0 0 0 0 0 0 -0.4044 7.3723 0.0428 C 0 0 0 0 0 0 -0.9109 6.1132 0.0406 O 0 0 0 0 0 0 -1.5724 8.6873 0.0601 S 0 0 0 0 0 0 -0.4316 10.1081 0.0559 C 0 0 0 0 0 0 -1.1966 11.4445 0.0693 C 0 0 0 0 0 0 -0.2656 12.6576 0.0659 C 0 0 0 0 0 0 0.9687 12.4588 0.0528 O 0 0 0 0 0 0 -2.2719 1.4238 0.0273 H 0 0 0 0 0 0 -2.0792 3.8943 0.0387 H 0 0 0 0 0 0 2.2214 3.5619 -0.0001 H 0 0 0 0 0 0 -0.2336 0.0116 0.0022 H 0 0 0 0 0 0 0.2250 10.0468 0.9250 H 0 0 0 0 0 0 0.2083 10.0549 -0.8261 H 0 0 0 0 0 0 -1.8471 11.5190 -0.8011 H 0 0 0 0 0 0 -1.8302 11.5110 0.9527 H 0 0 0 0 0 0 -0.8198 13.7767 0.0768 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 16 25 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 M CHG 3 7 1 9 -1 28 -1 M END > ZINC04575030 > -1.15669 > 6.96478e-05 > 1 > ZINC04575030-769 $$$$ ZINC04583034 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -8.8228 -4.7151 -0.2433 C 0 0 0 0 0 0 -7.5835 -4.4494 -0.8911 C 0 0 0 0 0 0 -7.0579 -3.3350 -0.2957 C 0 0 0 0 0 0 -7.9015 -2.8934 0.6865 O 0 0 0 0 0 0 -8.9663 -3.7417 0.7041 C 0 0 0 0 0 0 -5.7976 -2.6114 -0.5609 C 0 0 0 0 0 0 -5.0320 -3.0048 -1.4401 O 0 0 0 0 0 0 -5.5969 -1.5436 0.2223 N 0 0 0 0 0 0 -4.5294 -0.6140 0.2736 C 0 0 0 0 0 0 -3.4070 -0.6177 -0.5869 C 0 0 0 0 0 0 -2.4064 0.3634 -0.4426 C 0 0 0 0 0 0 -2.5100 1.3579 0.5516 C 0 0 0 0 0 0 -3.6309 1.3527 1.4152 C 0 0 0 0 0 0 -4.6347 0.3759 1.2712 C 0 0 0 0 0 0 -5.7210 0.3836 2.1041 O 0 0 0 0 0 0 -1.4515 2.3011 0.6371 N 0 0 0 0 0 0 -1.3616 3.4834 1.2755 C 0 0 0 0 0 0 -2.2483 3.9255 2.0138 O 0 0 0 0 0 0 -0.0431 4.2789 1.1449 C 0 0 0 0 0 0 0.6061 4.0872 -0.2383 C 0 0 0 0 0 0 0.8316 2.9142 -0.6251 O 0 0 0 0 0 0 -9.5192 -5.5158 -0.4456 H 0 0 0 0 0 0 -7.1176 -4.9971 -1.6977 H 0 0 0 0 0 0 -9.7249 -3.5140 1.4394 H 0 0 0 0 0 0 -6.3180 -1.3599 0.9063 H 0 0 0 0 0 0 -3.2886 -1.3556 -1.3648 H 0 0 0 0 0 0 -1.5526 0.3545 -1.1067 H 0 0 0 0 0 0 -3.7267 2.0916 2.1942 H 0 0 0 0 0 0 -5.6889 1.1197 2.6974 H 0 0 0 0 0 0 -0.6296 2.1618 0.0343 H 0 0 0 0 0 0 -0.2391 5.3383 1.3079 H 0 0 0 0 0 0 0.6567 3.9512 1.9114 H 0 0 0 0 0 0 0.9083 5.1189 -0.8739 O 0 5 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 20 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04583034 > -7.72151 > 6.07969e-05 > 1 > ZINC04583034-770 $$$$ ZINC04589505 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 8.4856 2.7137 -0.9580 C 0 0 0 0 0 0 7.3091 1.8127 -1.0616 N 0 0 0 0 0 0 6.1157 2.2582 -0.5599 C 0 0 0 0 0 0 6.0252 3.3788 -0.0478 O 0 0 0 0 0 0 4.9521 1.3574 -0.6373 C 0 0 0 0 0 0 3.7680 1.7627 -0.1057 C 0 0 0 0 0 0 2.4914 1.0424 0.0338 C 0 0 0 0 0 0 1.3064 1.6639 -0.4080 C 0 0 0 0 0 0 0.0637 1.0192 -0.2572 C 0 0 0 0 0 0 -0.0234 -0.2504 0.3440 C 0 0 0 0 0 0 1.1658 -0.8717 0.7967 C 0 0 0 0 0 0 2.4090 -0.2262 0.6475 C 0 0 0 0 0 0 -1.2799 -0.8005 0.4530 O 0 0 0 0 0 0 -1.4075 -2.0749 1.0855 C 0 0 0 0 0 0 -2.8655 -2.5451 1.1693 C 0 0 0 0 0 0 -3.7686 -1.7963 0.7328 O 0 0 0 0 0 0 5.1499 0.0785 -1.3319 C 0 0 0 0 0 0 4.2841 -0.7587 -1.5663 O 0 0 0 0 0 0 6.3887 -0.1878 -1.7507 N 0 0 0 0 0 0 7.4912 0.5842 -1.6558 C 0 0 0 0 0 0 8.9141 -0.0396 -2.2737 S 0 0 0 0 0 0 8.8878 2.9383 -1.9472 H 0 0 0 0 0 0 8.3025 3.6818 -0.4906 H 0 0 0 0 0 0 9.2764 2.2480 -0.3675 H 0 0 0 0 0 0 3.7354 2.7346 0.3675 H 0 0 0 0 0 0 1.3400 2.6402 -0.8678 H 0 0 0 0 0 0 -0.8426 1.4968 -0.6002 H 0 0 0 0 0 0 1.1457 -1.8443 1.2637 H 0 0 0 0 0 0 3.2990 -0.7184 1.0083 H 0 0 0 0 0 0 -0.8449 -2.8273 0.5319 H 0 0 0 0 0 0 -1.0159 -2.0327 2.1023 H 0 0 0 0 0 0 6.5069 -1.0788 -2.2074 H 0 0 0 0 0 0 -3.0522 -3.6699 1.6854 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 20 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 9 27 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 20 21 2 0 0 0 M CHG 1 33 -1 M END > ZINC04589505 > -4.44823 > 7.76719e-05 > 1 > ZINC04589505-771 $$$$ ZINC04592143 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -3.1491 -0.1279 6.2728 C 0 0 0 0 0 0 -3.8935 0.1735 4.9891 C 0 0 0 0 0 0 -5.0642 0.9584 5.0099 C 0 0 0 0 0 0 -5.7452 1.2443 3.8105 C 0 0 0 0 0 0 -5.2628 0.7503 2.5805 C 0 0 0 0 0 0 -4.0998 -0.0505 2.5665 C 0 0 0 0 0 0 -3.4164 -0.3328 3.7638 C 0 0 0 0 0 0 -5.9213 1.0610 1.4501 N 0 0 0 0 0 0 -5.2948 1.2148 -0.1504 S 0 0 0 0 0 0 -6.2996 2.0141 -0.8675 O 0 0 0 0 0 0 -4.9897 -0.1586 -0.5786 O 0 0 0 0 0 0 -3.7821 2.1664 0.0664 C 0 0 0 0 0 0 -2.5521 1.5490 -0.2353 C 0 0 0 0 0 0 -1.3380 2.2446 -0.0462 C 0 0 0 0 0 0 -1.3714 3.5713 0.4341 C 0 0 0 0 0 0 -2.5988 4.1904 0.7379 C 0 0 0 0 0 0 -3.8095 3.4918 0.5650 C 0 0 0 0 0 0 -5.5270 4.4298 1.0911 Br 0 0 0 0 0 0 -0.0259 1.5764 -0.3412 C 0 0 0 0 0 0 -0.0386 0.3900 -0.7331 O 0 0 0 0 0 0 -3.4551 -1.0973 6.6662 H 0 0 0 0 0 0 -2.0732 -0.1528 6.0953 H 0 0 0 0 0 0 -3.3469 0.6314 7.0295 H 0 0 0 0 0 0 -5.4411 1.3506 5.9427 H 0 0 0 0 0 0 -6.6334 1.8576 3.8442 H 0 0 0 0 0 0 -3.7119 -0.4553 1.6421 H 0 0 0 0 0 0 -2.5202 -0.9360 3.7286 H 0 0 0 0 0 0 -6.7634 1.5987 1.5628 H 0 0 0 0 0 0 -2.5293 0.5326 -0.6028 H 0 0 0 0 0 0 -0.4393 4.1013 0.5761 H 0 0 0 0 0 0 -2.6093 5.2004 1.1179 H 0 0 0 0 0 0 1.0261 2.2309 -0.1738 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 26 1 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 19 20 2 0 0 0 19 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04592143 > -17.3592 > 0.000114354 > 1 > ZINC04592143-772 $$$$ ZINC04596597 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.3439 6.0096 -0.2255 C 0 0 0 0 0 0 2.2658 5.5975 -1.2153 C 0 0 0 0 0 0 2.0327 6.3924 -2.3537 C 0 0 0 0 0 0 1.0688 5.9786 -3.2860 C 0 0 0 0 0 0 0.3935 4.7714 -3.0529 C 0 0 0 0 0 0 0.6202 3.9974 -1.9760 N 0 0 0 0 0 0 1.5403 4.3941 -1.0768 C 0 0 0 0 0 0 1.7700 3.5844 -0.0326 N 0 0 0 0 0 0 2.0275 1.8788 -0.0847 S 0 0 0 0 0 0 2.9518 1.6226 1.0313 O 0 0 0 0 0 0 0.6902 1.2665 -0.0984 O 0 0 0 0 0 0 2.9143 1.6656 -1.6426 C 0 0 0 0 0 0 4.0466 2.4808 -1.8091 C 0 0 0 0 0 0 4.7820 2.5105 -3.0137 C 0 0 0 0 0 0 4.3807 1.6389 -4.0670 C 0 0 0 0 0 0 3.2726 0.7854 -3.8783 C 0 0 0 0 0 0 2.5272 0.7891 -2.6830 C 0 0 0 0 0 0 1.1878 -0.2991 -2.5692 Cl 0 0 0 0 0 0 5.1442 1.5584 -5.6201 Cl 0 0 0 0 0 0 5.9248 3.4925 -3.0973 C 0 0 0 0 0 0 6.7978 3.3836 -3.9809 O 0 0 0 0 0 0 4.2139 5.3580 -0.3218 H 0 0 0 0 0 0 3.6817 7.0290 -0.4129 H 0 0 0 0 0 0 2.9789 5.9612 0.8002 H 0 0 0 0 0 0 2.5909 7.3027 -2.5169 H 0 0 0 0 0 0 0.8693 6.5609 -4.1727 H 0 0 0 0 0 0 -0.3473 4.4139 -3.7526 H 0 0 0 0 0 0 2.3987 3.9961 0.6311 H 0 0 0 0 0 0 4.3408 3.1292 -0.9981 H 0 0 0 0 0 0 2.9793 0.1254 -4.6801 H 0 0 0 0 0 0 5.9679 4.4002 -2.2340 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 2 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 28 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 20 21 2 0 0 0 20 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04596597 > -50.9089 > 0.000104295 > 1 > ZINC04596597-773 $$$$ ZINC04597454 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 1.0839 1.9987 -0.7843 C 0 0 0 0 0 0 -0.1136 1.2576 -0.7957 C 0 0 0 0 0 0 -1.2331 1.7017 -0.0543 C 0 0 0 0 0 0 -1.1393 2.8997 0.6915 C 0 0 0 0 0 0 0.0610 3.6351 0.7024 C 0 0 0 0 0 0 1.1787 3.1882 -0.0323 C 0 0 0 0 0 0 2.4881 3.9691 0.0110 C 0 0 0 0 0 0 2.4053 5.2087 -0.8826 C 0 0 0 0 0 0 1.8800 6.2327 -0.3909 O 0 0 0 0 0 0 -2.4467 0.9492 -0.0576 N 0 0 0 0 0 0 -2.7789 0.2664 1.0823 C 0 0 0 0 0 0 -2.1003 0.2228 2.1122 O 0 0 0 0 0 0 -4.0533 -0.4603 1.0068 C 0 0 0 0 0 0 -4.8387 -0.4659 -0.0893 C 0 0 0 0 0 0 -6.0358 -1.2252 0.0249 C 0 0 0 0 0 0 -6.1235 -1.8023 1.2719 C 0 0 0 0 0 0 -4.7409 -1.4101 2.2908 S 0 0 0 0 0 0 -4.3848 0.2687 -1.1974 N 0 0 0 0 0 0 -4.9365 0.2930 -2.0407 H 0 0 0 0 0 0 -3.2192 0.9603 -1.2012 C 0 0 0 0 0 0 -2.9121 1.5544 -2.2318 O 0 0 0 0 0 0 1.9328 1.6632 -1.3618 H 0 0 0 0 0 0 -0.1673 0.3542 -1.3837 H 0 0 0 0 0 0 -1.9821 3.2645 1.2585 H 0 0 0 0 0 0 0.1303 4.5587 1.2604 H 0 0 0 0 0 0 2.7009 4.2828 1.0322 H 0 0 0 0 0 0 3.3203 3.3463 -0.3153 H 0 0 0 0 0 0 -6.7621 -1.3218 -0.7695 H 0 0 0 0 0 0 -6.9096 -2.4327 1.6618 H 0 0 0 0 0 0 2.9170 5.1253 -2.0211 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 7 27 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 10 20 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 M CHG 1 30 -1 M END > ZINC04597454 > 24.3771 > 0.000162936 > 1 > ZINC04597454-774 $$$$ ZINC04608164 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -1.9349 2.5513 -4.0301 C 0 0 0 0 0 0 -1.8367 1.7201 -2.8954 C 0 0 0 0 0 0 -1.6149 2.2937 -1.6281 C 0 0 0 0 0 0 -1.4990 3.6909 -1.4848 C 0 0 0 0 0 0 -1.5954 4.5187 -2.6221 C 0 0 0 0 0 0 -1.8148 3.9486 -3.8922 C 0 0 0 0 0 0 -1.9263 4.7464 -4.9810 F 0 0 0 0 0 0 -1.5072 1.2317 -0.1836 S 0 0 0 0 0 0 -2.3111 0.0237 -0.4266 O 0 0 0 0 0 0 -1.7692 2.0444 1.0162 O 0 0 0 0 0 0 0.1305 0.7370 -0.1169 N 0 0 2 0 0 0 1.1495 1.7546 0.0994 C 0 0 1 0 0 0 0.7259 2.6347 0.5841 H 0 0 0 0 0 0 2.3418 1.2099 0.9207 C 0 0 0 0 0 0 2.0523 1.0455 2.3881 C 0 0 0 0 0 0 0.8445 1.0396 3.0561 C 0 0 0 0 0 0 1.1279 0.8424 4.3968 N 0 0 0 0 0 0 0.4581 0.7858 5.1484 H 0 0 0 0 0 0 2.4513 0.7303 4.4990 C 0 0 0 0 0 0 3.0692 0.8397 3.3322 N 0 0 0 0 0 0 1.6256 2.1642 -1.2904 C 0 0 0 0 0 0 1.3051 1.3703 -2.2098 O 0 0 0 0 0 0 -2.0869 2.1187 -5.0067 H 0 0 0 0 0 0 -1.9037 0.6465 -2.9867 H 0 0 0 0 0 0 -1.3102 4.1136 -0.5096 H 0 0 0 0 0 0 -1.4860 5.5877 -2.5244 H 0 0 0 0 0 0 0.4025 0.5142 -1.0961 H 0 0 0 0 0 0 2.6848 0.2590 0.5133 H 0 0 0 0 0 0 3.1806 1.9020 0.8320 H 0 0 0 0 0 0 -0.1598 1.1505 2.6741 H 0 0 0 0 0 0 2.9712 0.5648 5.4317 H 0 0 0 0 0 0 2.1889 3.2667 -1.4192 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 8 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 21 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 2 0 0 0 19 31 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 M CHG 1 32 -1 M END > ZINC04608164 > 12_S_11_21_14_13 > -66.6833 > 0.000107625 > 1 > 11_S_8_12_27 > 12_S_11_21_14_13 > 11_S_8_12_27 > 12_S_11_21_14_13 > ZINC04608164-775 $$$$ ZINC04613560 3D Structure written by MMmdl. 30 31 0 0 1 0 999 V2000 1.2789 6.8311 -0.5213 C 0 0 0 0 0 0 1.9121 6.1005 0.5033 C 0 0 0 0 0 0 1.7456 4.7029 0.5799 C 0 0 0 0 0 0 0.9469 4.0284 -0.3702 C 0 0 0 0 0 0 0.3097 4.7677 -1.3922 C 0 0 0 0 0 0 0.4753 6.1649 -1.4670 C 0 0 0 0 0 0 0.7812 2.5564 -0.2882 C 0 0 0 0 0 0 0.2328 1.8563 -1.1901 N 0 0 0 0 0 0 0.0998 0.5000 -0.7008 C 0 0 2 0 0 0 -1.3204 0.1937 -0.2350 C 0 0 0 0 0 0 -2.3649 0.6493 -0.7843 N 0 0 0 0 0 0 -3.6134 0.4346 -0.0692 C 0 0 1 0 0 0 -3.6214 -0.5346 0.4350 H 0 0 0 0 0 0 -3.7720 1.5256 1.0378 C 0 0 0 0 0 0 -2.5778 1.5470 2.4505 S 0 5 0 0 0 0 -4.7918 0.3479 -1.0833 C 0 0 0 0 0 0 -5.0589 -0.7872 -1.5505 O 0 0 0 0 0 0 1.0110 0.5311 0.5193 C 0 0 0 0 0 0 1.5112 -0.4253 1.1184 O 0 0 0 0 0 0 1.2639 1.8083 0.7429 O 0 0 0 0 0 0 1.3948 7.9033 -0.5733 H 0 0 0 0 0 0 2.5148 6.6106 1.2397 H 0 0 0 0 0 0 2.2210 4.1505 1.3775 H 0 0 0 0 0 0 -0.3265 4.2607 -2.1063 H 0 0 0 0 0 0 -0.0301 6.7201 -2.2432 H 0 0 0 0 0 0 -1.3748 -0.4249 0.6670 H 0 0 0 0 0 0 0.4331 -0.2361 -1.4302 H 0 0 0 0 0 0 -3.7594 2.5017 0.5514 H 0 0 0 0 0 0 -4.7774 1.4333 1.4494 H 0 0 0 0 0 0 -5.4124 1.3926 -1.3979 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 20 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 18 1 0 0 0 9 27 1 0 0 0 9 10 1 0 0 0 10 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 M CHG 2 15 -1 30 -1 M END > ZINC04613560 > 9_R_8_18_10_27 > 12_R_11_14_16_13 > 82.5052 > 0.00012121 > 1 > 9_R_8_18_10_27 > 12_R_11_14_16_13 > 9_R_8_18_10_27 > 12_R_11_14_16_13 > ZINC04613560-776 $$$$ ZINC04613560 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 3.2729 4.3563 -1.7975 C 0 0 0 0 0 0 3.4177 4.3801 -0.3965 C 0 0 0 0 0 0 2.6851 3.4806 0.4040 C 0 0 0 0 0 0 1.8077 2.5504 -0.1961 C 0 0 0 0 0 0 1.6644 2.5314 -1.6017 C 0 0 0 0 0 0 2.3946 3.4341 -2.3991 C 0 0 0 0 0 0 1.0409 1.6079 0.6493 C 0 0 0 0 0 0 0.5439 0.5193 0.2265 N 0 0 0 0 0 0 -0.2188 -0.0944 1.2875 C 0 0 2 0 0 0 -1.6841 -0.0939 1.0159 C 0 0 0 0 0 0 -3.3942 0.5738 -0.6554 C 0 0 1 0 0 0 -4.0388 -0.2713 -0.8964 H 0 0 0 0 0 0 -4.0803 1.5781 0.3073 C 0 0 0 0 0 0 -4.5879 0.9471 1.9467 S 0 5 0 0 0 0 -2.8610 1.2115 -1.9634 C 0 0 0 0 0 0 -1.6029 1.1778 -2.1096 O 0 0 0 0 0 0 0.0684 0.8294 2.4616 C 0 0 0 0 0 0 -0.2466 0.6611 3.6376 O 0 0 0 0 0 0 0.7880 1.8241 1.9705 O 0 0 0 0 0 0 3.8268 5.0509 -2.4121 H 0 0 0 0 0 0 4.0857 5.0929 0.0645 H 0 0 0 0 0 0 2.7990 3.5105 1.4781 H 0 0 0 0 0 0 0.9756 1.8411 -2.0735 H 0 0 0 0 0 0 2.2665 3.4213 -3.4721 H 0 0 0 0 0 0 -2.4054 -0.1970 1.8186 H 0 0 0 0 0 0 0.1170 -1.1084 1.5039 H 0 0 0 0 0 0 -3.4516 2.4605 0.4400 H 0 0 0 0 0 0 -4.9763 1.9510 -0.1947 H 0 0 0 0 0 0 -3.6684 1.6503 -2.7976 O 0 5 0 0 0 0 -2.1336 0.0474 -0.1825 N 0 3 0 0 0 0 -1.5269 0.4298 -0.9718 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 19 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 26 1 0 0 0 9 10 1 0 0 0 10 25 1 0 0 0 10 30 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 11 30 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 30 31 1 0 0 0 M CHG 3 14 -1 29 -1 30 1 M END > ZINC04613560 > 9_R_8_17_10_26 > 11_R_30_13_15_12 > -101.901 > 0.000115364 > 1 > 9_R_8_17_10_26 > 11_R_30_13_15_12 > 9_R_8_17_10_26 > 11_R_30_13_15_12 > ZINC04613560-777 $$$$ ZINC04621146 3D Structure written by MMmdl. 25 26 0 0 1 0 999 V2000 5.3121 7.5150 -0.3446 C 0 0 0 0 0 0 5.2894 6.3351 -1.1123 C 0 0 0 0 0 0 4.4447 5.2665 -0.7527 C 0 0 0 0 0 0 3.6211 5.3769 0.3937 C 0 0 0 0 0 0 3.6361 6.5659 1.1585 C 0 0 0 0 0 0 4.4834 7.6283 0.7878 C 0 0 0 0 0 0 2.6478 6.7453 2.5657 Cl 0 0 0 0 0 0 2.7544 4.3270 0.7606 N 0 0 0 0 0 0 3.1190 3.2143 1.3996 C 0 0 0 0 0 0 4.2997 2.9759 1.6743 O 0 0 0 0 0 0 2.0061 2.2672 1.7510 C 0 0 0 0 0 0 0.6422 2.4356 1.5549 C 0 0 0 0 0 0 0.0521 1.2957 2.0512 N 0 0 0 0 0 0 -0.9537 1.1902 2.0167 H 0 0 0 0 0 0 1.0116 0.5007 2.5152 C 0 0 0 0 0 0 2.2253 1.0184 2.3710 N 0 0 0 0 0 0 -0.2837 3.4332 0.9980 C 0 0 0 0 0 0 0.1789 4.4917 0.5246 O 0 0 0 0 0 0 4.4323 3.8538 -1.7511 Cl 0 0 0 0 0 0 5.9595 8.3322 -0.6258 H 0 0 0 0 0 0 5.9161 6.2449 -1.9869 H 0 0 0 0 0 0 4.4926 8.5312 1.3800 H 0 0 0 0 0 0 1.7320 4.4682 0.6462 H 0 0 0 0 0 0 0.8235 -0.4639 2.9629 H 0 0 0 0 0 0 -1.5046 3.1621 1.0247 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 22 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 17 18 2 0 0 0 17 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC04621146 > -43.7707 > 0.000226205 > 1 > ZINC04621146-778 $$$$ ZINC04628495 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 8.8891 1.1633 -3.5069 C 0 0 0 0 0 0 8.2410 1.7794 -4.5949 C 0 0 0 0 0 0 7.4209 2.9047 -4.3819 C 0 0 0 0 0 0 7.2468 3.4183 -3.0789 C 0 0 0 0 0 0 7.8985 2.7988 -1.9921 C 0 0 0 0 0 0 8.7169 1.6729 -2.2055 C 0 0 0 0 0 0 6.3567 4.6250 -2.8434 C 0 0 0 0 0 0 5.0433 4.2280 -2.3646 N 0 0 0 0 0 0 4.0223 3.7692 -3.1168 C 0 0 0 0 0 0 2.8930 3.5057 -2.4610 N 0 0 0 0 0 0 3.2575 3.7584 -1.1390 C 0 0 0 0 0 0 4.5299 4.2254 -1.0703 C 0 0 0 0 0 0 5.1432 4.6291 0.1932 C 0 0 0 0 0 0 6.3054 5.0271 0.2834 O 0 0 0 0 0 0 4.2978 4.5925 1.2381 N 0 0 0 0 0 0 4.6516 4.8903 2.1280 H 0 0 0 0 0 0 3.0072 4.1647 1.2355 C 0 0 0 0 0 0 2.3548 4.2684 2.2762 O 0 0 0 0 0 0 2.5043 3.6747 0.0628 N 0 0 0 0 0 0 1.2369 2.9411 0.0512 C 0 0 0 0 0 0 1.5083 1.4376 0.0192 C 0 0 0 0 0 0 2.6066 1.0381 0.4728 O 0 0 0 0 0 0 9.5097 0.2940 -3.6676 H 0 0 0 0 0 0 8.3654 1.3826 -5.5917 H 0 0 0 0 0 0 6.9198 3.3640 -5.2213 H 0 0 0 0 0 0 7.7620 3.1778 -0.9889 H 0 0 0 0 0 0 9.2024 1.1954 -1.3670 H 0 0 0 0 0 0 6.2315 5.1834 -3.7716 H 0 0 0 0 0 0 6.8275 5.3090 -2.1389 H 0 0 0 0 0 0 4.1004 3.6474 -4.1871 H 0 0 0 0 0 0 0.6650 3.2099 -0.8363 H 0 0 0 0 0 0 0.6037 3.1610 0.9103 H 0 0 0 0 0 0 0.5962 0.7100 -0.4250 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 20 32 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04628495 > -65.1011 > 0.000150788 > 1 > ZINC04628495-779 $$$$ ZINC04641414 3D Structure written by MMmdl. 27 29 0 0 1 0 999 V2000 -1.1255 1.5767 -0.5902 C 0 0 0 0 0 0 -0.4270 1.1285 0.5477 C 0 0 0 0 0 0 0.4964 1.9817 1.1829 C 0 0 0 0 0 0 0.7116 3.2757 0.6741 C 0 0 0 0 0 0 0.0161 3.7531 -0.4714 C 0 0 0 0 0 0 -0.9000 2.8746 -1.0901 C 0 0 0 0 0 0 0.3240 5.0424 -0.8781 N 0 0 0 0 0 0 1.2162 5.6051 -0.0334 C 0 0 0 0 0 0 1.7989 4.5269 1.2587 S 0 0 0 0 0 0 1.7730 7.0067 -0.2128 C 0 0 1 0 0 0 2.8095 6.8877 -0.5272 H 0 0 0 0 0 0 1.0377 7.8533 -1.2435 C 0 0 0 0 0 0 -0.1965 8.4547 -1.1208 C 0 0 0 0 0 0 -0.6784 9.3157 -2.5534 S 0 0 0 0 0 0 0.8329 8.8182 -3.2908 C 0 0 0 0 0 0 1.6071 8.0708 -2.5142 N 0 0 0 0 0 0 1.1855 9.1976 -4.5670 N 0 0 0 0 0 0 1.8090 7.7390 1.1558 C 0 0 0 0 0 0 2.9300 8.1083 1.5789 O 0 0 0 0 0 0 -1.8358 0.9274 -1.0812 H 0 0 0 0 0 0 -0.6005 0.1340 0.9342 H 0 0 0 0 0 0 1.0420 1.6628 2.0580 H 0 0 0 0 0 0 -1.4282 3.2311 -1.9597 H 0 0 0 0 0 0 -0.8193 8.4334 -0.2368 H 0 0 0 0 0 0 2.1710 9.1045 -4.7530 H 0 0 0 0 0 0 0.7645 10.0494 -4.8975 H 0 0 0 0 0 0 0.7339 7.9137 1.7804 O 0 5 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 18 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 25 1 0 0 0 17 26 1 0 0 0 18 19 2 0 0 0 18 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC04641414 > 10_S_8_18_12_11 > 47.8671 > 0.000104758 > 1 > 10_S_8_18_12_11 > 10_S_8_18_12_11 > ZINC04641414-780 $$$$ ZINC04641424 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 5.0052 -4.4958 -0.3767 C 0 0 0 0 0 0 4.9553 -3.0114 -0.3449 N 0 0 0 0 0 0 3.7243 -2.4143 -0.2774 C 0 0 0 0 0 0 2.6927 -3.0938 -0.2444 O 0 0 0 0 0 0 3.6741 -0.9408 -0.2458 C 0 0 0 0 0 0 2.4756 -0.3047 -0.1790 C 0 0 0 0 0 0 2.2319 1.0690 -0.1406 N 0 0 0 0 0 0 1.0524 1.7249 -0.0743 C 0 0 0 0 0 0 -0.2026 1.0715 -0.0306 C 0 0 0 0 0 0 -1.3922 1.8225 0.0381 C 0 0 0 0 0 0 -1.3382 3.2290 0.0636 C 0 0 0 0 0 0 -0.0949 3.8945 0.0207 C 0 0 0 0 0 0 1.0912 3.1333 -0.0480 C 0 0 0 0 0 0 -0.0304 5.3957 0.0477 C 0 0 0 0 0 0 1.0921 5.9474 0.0080 O 0 0 0 0 0 0 4.9566 -0.2287 -0.2896 C 0 0 0 0 0 0 5.0907 0.9950 -0.2713 O 0 0 0 0 0 0 6.0569 -0.9811 -0.3543 N 0 0 0 0 0 0 6.1500 -2.3273 -0.3853 C 0 0 0 0 0 0 7.6872 -2.9812 -0.4677 S 0 0 0 0 0 0 5.4885 -4.8455 -1.2904 H 0 0 0 0 0 0 5.5683 -4.8806 0.4751 H 0 0 0 0 0 0 4.0406 -5.0034 -0.3433 H 0 0 0 0 0 0 1.5750 -0.8980 -0.1501 H 0 0 0 0 0 0 3.0373 1.6891 -0.1647 H 0 0 0 0 0 0 -0.2856 -0.0021 -0.0482 H 0 0 0 0 0 0 -2.3485 1.3237 0.0714 H 0 0 0 0 0 0 -2.2452 3.8152 0.1163 H 0 0 0 0 0 0 2.0334 3.6618 -0.0801 H 0 0 0 0 0 0 6.9268 -0.4731 -0.3834 H 0 0 0 0 0 0 -1.1006 6.0410 0.1089 O 0 5 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 2 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 29 1 0 0 0 14 15 2 0 0 0 14 31 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 2 0 0 0 M CHG 1 31 -1 M END > ZINC04641424 > -2.584 > 6.63886e-05 > 1 > ZINC04641424-781 $$$$ ZINC04641431 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -2.3641 -0.0389 0.0410 C 0 0 0 0 0 0 -1.1012 -0.6872 0.0311 O 0 0 0 0 0 0 0.0343 0.0913 0.0087 C 0 0 0 0 0 0 1.2711 -0.5810 -0.0153 C 0 0 0 0 0 0 2.5045 0.1085 -0.0396 C 0 0 0 0 0 0 2.5096 1.5308 -0.0439 C 0 0 0 0 0 0 1.2478 2.2041 -0.0157 C 0 0 0 0 0 0 0.0302 1.5031 0.0095 C 0 0 0 0 0 0 1.4915 3.9501 -0.0154 S 0 0 0 0 0 0 3.2252 3.6493 -0.0534 C 0 0 0 0 0 0 3.6187 2.3810 -0.0632 N 0 0 0 0 0 0 4.1226 4.6933 -0.0760 N 0 0 0 0 0 0 3.7547 -0.6789 -0.0550 C 0 0 0 0 0 0 4.7730 -0.4251 -1.0050 C 0 0 0 0 0 0 5.9527 -1.1974 -1.0246 C 0 0 0 0 0 0 6.1256 -2.2346 -0.0905 C 0 0 0 0 0 0 5.1246 -2.5028 0.8597 C 0 0 0 0 0 0 3.9471 -1.7280 0.8761 C 0 0 0 0 0 0 7.6167 -3.2363 -0.1205 S 0 0 0 0 0 0 8.6353 -2.3341 -0.6812 O 0 0 0 0 0 0 7.8195 -3.5979 1.2916 O 0 0 0 0 0 0 -2.5045 0.5740 -0.8504 H 0 0 0 0 0 0 -3.1533 -0.7906 0.0513 H 0 0 0 0 0 0 -2.4871 0.5802 0.9306 H 0 0 0 0 0 0 1.2734 -1.6618 -0.0220 H 0 0 0 0 0 0 -0.8842 2.0728 0.0290 H 0 0 0 0 0 0 5.0961 4.4710 0.0764 H 0 0 0 0 0 0 3.8253 5.6190 0.1880 H 0 0 0 0 0 0 4.6577 0.3672 -1.7294 H 0 0 0 0 0 0 6.7371 -1.0144 -1.7444 H 0 0 0 0 0 0 5.2857 -3.3067 1.5633 H 0 0 0 0 0 0 3.1925 -1.9463 1.6164 H 0 0 0 0 0 0 7.2425 -4.3594 -0.9932 O 0 5 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04641431 > 9.67269 > 0.000126246 > 1 > ZINC04641431-782 $$$$ ZINC04641432 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 2.4327 6.4724 -0.9705 C 0 0 0 0 0 0 1.6272 5.3294 -0.4353 C 0 0 0 0 0 0 0.2971 5.4044 -0.3762 N 0 0 0 0 0 0 -0.0444 4.1795 0.1543 C 0 0 0 0 0 0 -1.3224 3.6638 0.4559 C 0 0 0 0 0 0 -1.4661 2.3707 0.9992 C 0 0 0 0 0 0 -0.3279 1.5780 1.2478 C 0 0 0 0 0 0 0.9575 2.0749 0.9545 C 0 0 0 0 0 0 1.1006 3.3696 0.4081 C 0 0 0 0 0 0 2.1744 4.1661 0.0037 N 0 0 0 0 0 0 3.8559 3.7601 0.0422 S 0 0 0 0 0 0 4.5226 4.9372 0.6216 O 0 0 0 0 0 0 3.9639 2.4606 0.7248 O 0 0 0 0 0 0 4.3141 3.5742 -1.6897 C 0 0 0 0 0 0 5.1607 4.5494 -2.2527 C 0 0 0 0 0 0 5.5222 4.4863 -3.6147 C 0 0 0 0 0 0 5.0487 3.4179 -4.4048 C 0 0 0 0 0 0 4.2120 2.4337 -3.8450 C 0 0 0 0 0 0 3.8338 2.5070 -2.4895 C 0 0 0 0 0 0 2.7774 1.2807 -1.8818 Cl 0 0 0 0 0 0 6.3889 5.5543 -4.2154 C 0 0 0 0 0 0 6.7307 6.5126 -3.4900 O 0 0 0 0 0 0 3.1219 6.8504 -0.2162 H 0 0 0 0 0 0 2.9922 6.1736 -1.8553 H 0 0 0 0 0 0 1.7757 7.2934 -1.2584 H 0 0 0 0 0 0 -2.1861 4.2792 0.2605 H 0 0 0 0 0 0 -2.4511 1.9863 1.2242 H 0 0 0 0 0 0 -0.4387 0.5851 1.6625 H 0 0 0 0 0 0 1.8253 1.4609 1.1433 H 0 0 0 0 0 0 5.5283 5.3674 -1.6488 H 0 0 0 0 0 0 5.3313 3.3710 -5.4479 H 0 0 0 0 0 0 3.8522 1.6255 -4.4638 H 0 0 0 0 0 0 6.7193 5.4483 -5.4159 O 0 5 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 13 2 0 0 0 11 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 21 22 2 0 0 0 21 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04641432 > -10.4543 > 0.000113708 > 1 > ZINC04641432-783 $$$$ ZINC04641466 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 4.2241 7.5048 -0.4271 C 0 0 0 0 0 0 3.4692 6.4831 -0.8731 C 0 0 0 0 0 0 2.3615 5.7521 -0.0811 C 0 0 1 0 0 0 2.6315 5.8576 0.9711 H 0 0 0 0 0 0 0.9751 6.3683 -0.2286 C 0 0 0 0 0 0 -0.1284 5.7571 -0.1636 N 0 0 0 0 0 0 -0.1508 4.3669 0.0075 C 0 0 0 0 0 0 -1.2145 3.8038 0.2447 O 0 0 0 0 0 0 1.0051 3.6453 -0.1436 N 0 0 0 0 0 0 2.2168 4.2342 -0.2915 C 0 0 0 0 0 0 3.2283 3.6311 -0.6657 O 0 0 0 0 0 0 0.9334 2.2186 -0.2030 C 0 0 0 0 0 0 0.3291 1.5791 -1.3114 C 0 0 0 0 0 0 0.2694 0.1734 -1.3720 C 0 0 0 0 0 0 0.8125 -0.6021 -0.3308 C 0 0 0 0 0 0 1.4129 0.0273 0.7756 C 0 0 0 0 0 0 1.4738 1.4328 0.8424 C 0 0 0 0 0 0 0.7445 -2.3223 -0.4124 Cl 0 0 0 0 0 0 0.9682 7.7278 -0.4299 O 0 0 0 0 0 0 3.0430 6.5662 -3.3633 C 0 0 0 0 0 0 2.7788 5.5181 -4.4490 C 0 0 0 0 0 0 2.2295 4.3912 -3.7879 O 0 0 0 0 0 0 5.0039 7.9590 -1.0233 H 0 0 0 0 0 0 4.0710 7.9160 0.5628 H 0 0 0 0 0 0 -0.1025 2.1587 -2.1141 H 0 0 0 0 0 0 -0.1984 -0.3155 -2.2142 H 0 0 0 0 0 0 1.8243 -0.5729 1.5742 H 0 0 0 0 0 0 1.9353 1.8969 1.7018 H 0 0 0 0 0 0 0.0529 7.9752 -0.3656 H 0 0 0 0 0 0 2.0885 6.9798 -3.0327 H 0 0 0 0 0 0 3.6391 7.3995 -3.7383 H 0 0 0 0 0 0 2.0842 5.8996 -5.2008 H 0 0 0 0 0 0 3.6973 5.2320 -4.9660 H 0 0 0 0 0 0 1.9312 3.7591 -4.4384 H 0 0 0 0 0 0 3.7147 5.9063 -2.2276 N 0 3 0 0 0 0 3.3529 4.9516 -2.2668 H 0 0 0 0 0 0 4.7038 5.8253 -2.4101 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 35 1 0 0 0 3 4 1 0 0 0 3 10 1 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 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 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 19 29 1 0 0 0 20 21 1 0 0 0 20 30 1 0 0 0 20 31 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 32 1 0 0 0 21 33 1 0 0 0 22 34 1 0 0 0 35 36 1 0 0 0 35 37 1 0 0 0 M CHG 1 35 1 M END > ZINC04641466 > 3_S_10_5_2_4 > 12.7383 > 0.000106972 > 1 > 3_S_10_5_2_4 > 3_S_10_5_2_4 > ZINC04641466-784 $$$$ ZINC04641494 3D Structure written by MMmdl. 35 38 0 0 1 0 999 V2000 5.0066 4.0781 0.0147 C 0 0 0 0 0 0 3.6440 3.4222 -0.0094 C 0 0 0 0 0 0 2.4712 4.1677 -0.0405 C 0 0 0 0 0 0 1.2164 3.5232 -0.0706 C 0 0 0 0 0 0 1.2322 2.0930 -0.0226 C 0 0 0 0 0 0 -0.0299 1.4136 0.0263 C 0 0 0 0 0 0 0.0083 -0.0138 -0.0101 C 0 0 0 0 0 0 1.2155 -0.7112 -0.0426 C 0 0 0 0 0 0 2.4335 -0.0329 -0.0270 C 0 0 0 0 0 0 2.4858 1.3816 -0.0217 C 0 0 0 0 0 0 3.6323 2.0987 -0.0148 N 0 0 0 0 0 0 3.9095 -1.0662 -0.0248 S 0 0 0 0 0 0 4.5890 -0.7334 -1.2863 O 0 0 0 0 0 0 4.6215 -0.6881 1.2057 O 0 0 0 0 0 0 -1.0917 -0.7845 -0.0182 N 0 0 0 0 0 0 -1.3281 2.1734 0.1362 C 0 0 0 0 0 0 -2.4115 1.6268 0.3746 O 0 0 0 0 0 0 -1.2804 3.6448 -0.0508 C 0 0 0 0 0 0 -0.0383 4.3074 -0.1553 C 0 0 0 0 0 0 -0.0507 5.7130 -0.3547 C 0 0 0 0 0 0 -1.2560 6.4359 -0.4277 C 0 0 0 0 0 0 -2.4830 5.7658 -0.3066 C 0 0 0 0 0 0 -2.4928 4.3733 -0.1204 C 0 0 0 0 0 0 4.9999 4.9645 0.6479 H 0 0 0 0 0 0 5.7590 3.3894 0.4032 H 0 0 0 0 0 0 5.3002 4.3660 -0.9942 H 0 0 0 0 0 0 2.5689 5.2391 -0.0416 H 0 0 0 0 0 0 1.2203 -1.7899 -0.0696 H 0 0 0 0 0 0 -1.9844 -0.3617 0.2151 H 0 0 0 0 0 0 -1.0072 -1.7731 0.1756 H 0 0 0 0 0 0 0.8627 6.2727 -0.4660 H 0 0 0 0 0 0 -1.2363 7.5052 -0.5796 H 0 0 0 0 0 0 -3.4125 6.3139 -0.3616 H 0 0 0 0 0 0 -3.4414 3.8613 -0.0351 H 0 0 0 0 0 0 3.3947 -2.4467 0.0092 O 0 5 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 19 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 35 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 31 1 0 0 0 21 22 2 0 0 0 21 32 1 0 0 0 22 23 1 0 0 0 22 33 1 0 0 0 23 34 1 0 0 0 M CHG 1 35 -1 M END > ZINC04641494 > 10.0929 > 0.000321268 > 1 > ZINC04641494-785 $$$$